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 2qmi_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDVGKLESFI VEKMAERKVP GISISIIKDG DVVYAKGFGY RNVEARLPST DATA SEQUENCE PETIYGIGSI TKSFTALAIM KLVEEGGLSL DDPVEKFVNI KLRPFGEPVT DATA SEQUENCE VHHLLTHSSG IPSLGYAEAF IDGMVGGDNW LPVSTPEETI AFARDMEKWA DATA SEQUENCE VAKPGERFFY LNTGYVLLGK IIEKVSGVSY EEYIKKKILE PLGMNRSYFF DATA SEQUENCE KEEVEKDKDV AMGYILDKEG RLVPQPFPYG ITADGGLLSS VLDLAKYLKM DATA SEQUENCE YIERDESIVS KEYIEKMETS YIKVPWEIFG GEGYGYGLII YPNFLGEKLV DATA SEQUENCE GHSGSVGMYT GYIGYIPEKK IGVAVLENSS GYPPSYIAMY ALALLLGKNP DATA SEQUENCE EKELPFIYRE RILKKVEGRY MGYKGTIKFE VKVDGDVVYL RALGRAFTYT DATA SEQUENCE IPLFPEVLEE DFIKCYTLSN GRKMYAEFYI KDNKVDLIFE RYRLIKS 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 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 D N 3.893 124.282 120.400 -0.019 0.000 2.517 2 D HA 0.284 4.923 4.640 -0.001 0.000 0.220 2 D C 1.264 177.568 176.300 0.007 0.000 1.158 2 D CA -0.089 53.911 54.000 -0.001 0.000 0.992 2 D CB 0.514 41.317 40.800 0.004 0.000 1.058 2 D HN 0.467 nan 8.370 nan 0.000 0.516 3 V N 2.544 122.450 119.914 -0.014 0.000 2.252 3 V HA -0.141 3.978 4.120 -0.001 0.000 0.249 3 V C 2.317 178.441 176.094 0.050 0.000 1.056 3 V CA 1.927 64.212 62.300 -0.026 0.000 1.022 3 V CB -1.485 30.324 31.823 -0.024 0.000 0.641 3 V HN 0.421 nan 8.190 nan 0.000 0.445 4 G N 0.032 108.869 108.800 0.063 0.000 2.545 4 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.222 4 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.222 4 G C 1.660 176.613 174.900 0.088 0.000 1.126 4 G CA 1.428 46.575 45.100 0.079 0.000 0.754 4 G HN 0.656 nan 8.290 nan 0.000 0.583 5 K N -0.428 120.024 120.400 0.087 0.000 2.057 5 K HA 0.027 4.346 4.320 -0.001 0.000 0.206 5 K C 2.417 179.114 176.600 0.161 0.000 1.050 5 K CA 1.044 57.405 56.287 0.122 0.000 0.935 5 K CB -0.233 32.341 32.500 0.123 0.000 0.715 5 K HN 0.269 nan 8.250 nan 0.000 0.439 6 L N 1.849 123.165 121.223 0.154 0.000 2.056 6 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 6 L C 1.768 178.692 176.870 0.089 0.000 1.078 6 L CA 1.768 56.694 54.840 0.142 0.000 0.749 6 L CB -0.300 41.822 42.059 0.105 0.000 0.901 6 L HN 0.206 nan 8.230 nan 0.000 0.433 7 E N -0.777 119.501 120.200 0.130 0.000 2.077 7 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 7 E C 2.137 178.783 176.600 0.077 0.000 0.989 7 E CA 1.416 57.923 56.400 0.178 0.000 0.800 7 E CB -0.226 29.653 29.700 0.299 0.000 0.746 7 E HN 0.508 nan 8.360 nan 0.000 0.452 8 S N 0.911 116.658 115.700 0.077 0.000 2.368 8 S HA -0.161 4.308 4.470 -0.001 0.000 0.225 8 S C 1.615 176.204 174.600 -0.017 0.000 1.030 8 S CA 0.950 59.174 58.200 0.041 0.000 0.999 8 S CB -0.369 62.868 63.200 0.062 0.000 0.844 8 S HN 0.260 nan 8.310 nan 0.000 0.459 9 F N 2.473 122.295 119.950 -0.214 0.000 2.069 9 F HA -0.148 4.378 4.527 -0.001 0.000 0.298 9 F C 1.884 177.467 175.800 -0.361 0.000 1.113 9 F CA 1.256 59.032 58.000 -0.373 0.000 1.214 9 F CB -0.618 37.906 39.000 -0.792 0.000 0.978 9 F HN 0.124 nan 8.300 nan 0.000 0.474 10 I N -0.606 119.713 120.570 -0.417 0.000 2.163 10 I HA -0.317 3.852 4.170 -0.001 0.000 0.243 10 I C 2.288 178.127 176.117 -0.463 0.000 1.085 10 I CA 1.414 62.374 61.300 -0.566 0.000 1.347 10 I CB -0.821 36.747 38.000 -0.721 0.000 1.044 10 I HN 0.005 nan 8.210 nan 0.000 0.408 11 V N 0.771 120.513 119.914 -0.286 0.000 2.343 11 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 11 V C 2.355 178.338 176.094 -0.186 0.000 1.051 11 V CA 1.885 64.097 62.300 -0.147 0.000 1.036 11 V CB -0.721 31.092 31.823 -0.016 0.000 0.654 11 V HN 0.441 nan 8.190 nan 0.000 0.451 12 E N -0.248 119.814 120.200 -0.230 0.000 2.077 12 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 12 E C 2.317 178.721 176.600 -0.328 0.000 0.989 12 E CA 0.935 57.199 56.400 -0.227 0.000 0.800 12 E CB -0.105 29.480 29.700 -0.191 0.000 0.746 12 E HN 0.412 nan 8.360 nan 0.000 0.452 13 K N 0.426 120.497 120.400 -0.549 0.000 2.062 13 K HA -0.008 4.311 4.320 -0.001 0.000 0.205 13 K C 2.063 178.420 176.600 -0.405 0.000 1.051 13 K CA 0.963 56.852 56.287 -0.663 0.000 0.941 13 K CB -0.245 31.500 32.500 -1.258 0.000 0.719 13 K HN 0.212 nan 8.250 nan 0.000 0.440 14 M N 0.301 119.711 119.600 -0.317 0.000 2.149 14 M HA -0.161 4.319 4.480 -0.001 0.000 0.261 14 M C 2.259 178.488 176.300 -0.117 0.000 1.064 14 M CA 1.705 56.905 55.300 -0.167 0.000 1.102 14 M CB -0.391 32.139 32.600 -0.116 0.000 1.369 14 M HN 0.111 nan 8.290 nan 0.000 0.408 15 A N 0.181 122.925 122.820 -0.127 0.000 1.854 15 A HA -0.128 4.192 4.320 -0.001 0.000 0.214 15 A C 1.917 179.446 177.584 -0.091 0.000 1.192 15 A CA 1.388 53.373 52.037 -0.086 0.000 0.611 15 A CB -0.621 18.334 19.000 -0.075 0.000 0.832 15 A HN 0.462 nan 8.150 nan 0.000 0.442 16 E N -0.713 119.411 120.200 -0.126 0.000 2.118 16 E HA -0.170 4.179 4.350 -0.001 0.000 0.195 16 E C 1.677 178.228 176.600 -0.082 0.000 0.992 16 E CA 0.951 57.287 56.400 -0.108 0.000 0.804 16 E CB -0.025 29.588 29.700 -0.145 0.000 0.741 16 E HN 0.255 nan 8.360 nan 0.000 0.458 17 R N 0.346 120.790 120.500 -0.093 0.000 2.362 17 R HA 0.114 4.454 4.340 -0.001 0.000 0.227 17 R C 0.153 176.433 176.300 -0.034 0.000 0.905 17 R CA -0.013 56.061 56.100 -0.043 0.000 1.067 17 R CB 0.081 30.376 30.300 -0.009 0.000 1.078 17 R HN 0.033 nan 8.270 nan 0.000 0.516 18 K N 0.767 121.138 120.400 -0.048 0.000 3.372 18 K HA -0.124 4.195 4.320 -0.001 0.000 0.272 18 K C -1.214 175.363 176.600 -0.038 0.000 1.037 18 K CA 0.144 56.404 56.287 -0.044 0.000 0.777 18 K CB -1.135 31.340 32.500 -0.042 0.000 1.347 18 K HN -0.087 nan 8.250 nan 0.000 0.460 19 V N 2.313 122.208 119.914 -0.031 0.000 2.407 19 V HA 0.215 4.334 4.120 -0.001 0.000 0.278 19 V C -0.698 175.398 176.094 0.004 0.000 1.037 19 V CA -1.104 61.193 62.300 -0.005 0.000 0.900 19 V CB 1.418 33.244 31.823 0.005 0.000 0.983 19 V HN 0.378 nan 8.190 nan 0.000 0.459 20 P HA 0.101 nan 4.420 nan 0.000 0.217 20 P C 0.562 177.947 177.300 0.142 0.000 1.154 20 P CA 0.967 64.074 63.100 0.011 0.000 0.841 20 P CB 0.668 32.258 31.700 -0.183 0.000 0.788 21 G N -0.635 108.278 108.800 0.188 0.000 2.720 21 G HA2 0.651 4.610 3.960 -0.001 0.000 0.295 21 G HA3 0.651 4.610 3.960 -0.001 0.000 0.295 21 G C -1.840 173.213 174.900 0.255 0.000 1.437 21 G CA -0.414 44.834 45.100 0.247 0.000 0.886 21 G HN 0.005 nan 8.290 nan 0.000 0.509 22 I N 0.282 121.008 120.570 0.260 0.000 2.752 22 I HA 0.488 4.657 4.170 -0.001 0.000 0.295 22 I C -0.494 175.800 176.117 0.295 0.000 1.219 22 I CA -0.712 60.696 61.300 0.180 0.000 1.030 22 I CB 2.669 40.717 38.000 0.079 0.000 1.259 22 I HN 0.438 nan 8.210 nan 0.000 0.423 23 S N 5.401 121.196 115.700 0.157 0.000 2.542 23 S HA 0.761 5.230 4.470 -0.001 0.000 0.293 23 S C -1.004 173.697 174.600 0.168 0.000 1.089 23 S CA -0.571 57.760 58.200 0.219 0.000 0.961 23 S CB 2.406 65.759 63.200 0.256 0.000 1.062 23 S HN 0.527 nan 8.310 nan 0.000 0.483 24 I N 2.067 122.770 120.570 0.222 0.000 2.841 24 I HA 0.621 4.790 4.170 -0.001 0.000 0.298 24 I C -1.319 174.915 176.117 0.195 0.000 1.304 24 I CA -0.222 61.214 61.300 0.227 0.000 1.019 24 I CB 1.989 40.188 38.000 0.331 0.000 1.282 24 I HN 0.757 nan 8.210 nan 0.000 0.432 25 S N 7.225 123.042 115.700 0.195 0.000 2.548 25 S HA 0.757 5.226 4.470 -0.001 0.000 0.286 25 S C -1.091 173.645 174.600 0.226 0.000 1.098 25 S CA -0.696 57.608 58.200 0.172 0.000 0.930 25 S CB 1.872 65.142 63.200 0.116 0.000 1.070 25 S HN 0.523 nan 8.310 nan 0.000 0.480 26 I N 2.558 123.279 120.570 0.252 0.000 2.498 26 I HA 0.473 4.642 4.170 -0.001 0.000 0.290 26 I C -0.964 175.252 176.117 0.164 0.000 1.032 26 I CA -0.927 60.509 61.300 0.226 0.000 1.073 26 I CB 1.908 40.072 38.000 0.273 0.000 1.251 26 I HN 0.619 nan 8.210 nan 0.000 0.426 27 I N 5.645 126.292 120.570 0.127 0.000 2.433 27 I HA 0.429 4.598 4.170 -0.001 0.000 0.292 27 I C -0.404 175.764 176.117 0.084 0.000 1.001 27 I CA -0.669 60.688 61.300 0.095 0.000 1.119 27 I CB 1.940 39.983 38.000 0.073 0.000 1.289 27 I HN 0.472 nan 8.210 nan 0.000 0.438 28 K N 5.553 125.996 120.400 0.071 0.000 2.545 28 K HA 0.251 4.571 4.320 -0.001 0.000 0.252 28 K C -0.907 175.721 176.600 0.046 0.000 0.948 28 K CA -0.589 55.733 56.287 0.060 0.000 0.827 28 K CB 1.020 33.556 32.500 0.059 0.000 1.128 28 K HN 0.738 nan 8.250 nan 0.000 0.429 29 D N 3.325 123.749 120.400 0.041 0.000 2.894 29 D HA -0.231 4.409 4.640 -0.001 0.000 0.216 29 D C 0.668 176.983 176.300 0.024 0.000 1.245 29 D CA 1.483 55.501 54.000 0.031 0.000 0.728 29 D CB -1.400 39.417 40.800 0.028 0.000 0.924 29 D HN 0.965 nan 8.370 nan 0.000 0.395 30 G N -0.344 108.468 108.800 0.021 0.000 2.234 30 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.235 30 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.235 30 G C -0.239 174.673 174.900 0.019 0.000 0.997 30 G CA 0.179 45.287 45.100 0.014 0.000 0.623 30 G HN 0.731 nan 8.290 nan 0.000 0.514 31 D N -0.597 119.821 120.400 0.030 0.000 2.581 31 D HA 0.517 5.156 4.640 -0.001 0.000 0.232 31 D C -0.300 176.031 176.300 0.051 0.000 1.143 31 D CA -0.482 53.539 54.000 0.035 0.000 0.881 31 D CB 2.137 42.958 40.800 0.035 0.000 1.500 31 D HN 0.116 nan 8.370 nan 0.000 0.458 32 V N 1.694 121.639 119.914 0.052 0.000 2.372 32 V HA 0.058 4.177 4.120 -0.001 0.000 0.261 32 V C 1.449 177.592 176.094 0.082 0.000 1.055 32 V CA -0.249 62.093 62.300 0.070 0.000 0.930 32 V CB 0.861 32.717 31.823 0.055 0.000 1.031 32 V HN 0.523 nan 8.190 nan 0.000 0.479 33 V N 2.504 122.488 119.914 0.116 0.000 3.647 33 V HA 0.388 4.507 4.120 -0.001 0.000 0.279 33 V C 0.020 176.248 176.094 0.224 0.000 1.314 33 V CA 0.227 62.608 62.300 0.134 0.000 1.125 33 V CB -0.661 31.233 31.823 0.119 0.000 0.907 33 V HN 0.680 nan 8.190 nan 0.000 0.434 34 Y N 0.300 120.638 120.300 0.063 0.000 2.299 34 Y HA 0.704 5.254 4.550 -0.001 0.000 0.318 34 Y C -0.790 175.160 175.900 0.084 0.000 1.205 34 Y CA -0.408 57.736 58.100 0.074 0.000 1.106 34 Y CB 1.005 39.520 38.460 0.093 0.000 1.246 34 Y HN 0.236 nan 8.280 nan 0.000 0.415 35 A N 6.312 128.893 122.820 -0.399 0.000 2.381 35 A HA 0.822 5.142 4.320 -0.001 0.000 0.299 35 A C -1.563 175.743 177.584 -0.463 0.000 1.049 35 A CA -0.740 51.125 52.037 -0.287 0.000 0.715 35 A CB 1.617 20.555 19.000 -0.103 0.000 1.222 35 A HN 0.608 nan 8.150 nan 0.000 0.428 36 K N 1.632 121.804 120.400 -0.381 0.000 2.557 36 K HA 0.578 4.897 4.320 -0.001 0.000 0.261 36 K C -0.336 176.130 176.600 -0.222 0.000 0.932 36 K CA -0.313 55.741 56.287 -0.389 0.000 0.829 36 K CB 1.982 34.116 32.500 -0.611 0.000 1.358 36 K HN 1.058 nan 8.250 nan 0.000 0.430 37 G N 2.178 110.798 108.800 -0.299 0.000 2.417 37 G HA2 0.730 4.689 3.960 -0.001 0.000 0.334 37 G HA3 0.730 4.689 3.960 -0.001 0.000 0.334 37 G C -1.356 173.307 174.900 -0.396 0.000 1.150 37 G CA -0.553 44.470 45.100 -0.128 0.000 0.923 37 G HN 0.333 nan 8.290 nan 0.000 0.485 38 F N -0.115 119.844 119.950 0.016 0.000 2.578 38 F HA 0.654 5.180 4.527 -0.001 0.000 0.311 38 F C 0.855 176.626 175.800 -0.047 0.000 1.094 38 F CA 0.292 58.280 58.000 -0.019 0.000 0.923 38 F CB 2.332 41.336 39.000 0.006 0.000 1.230 38 F HN 1.123 nan 8.300 nan 0.000 0.450 39 G N 1.156 109.973 108.800 0.029 0.000 2.562 39 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.250 39 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.250 39 G C -1.614 173.086 174.900 -0.333 0.000 1.269 39 G CA -0.536 44.501 45.100 -0.105 0.000 0.919 39 G HN 0.621 nan 8.290 nan 0.000 0.574 40 Y N 0.738 121.090 120.300 0.087 0.000 2.393 40 Y HA 0.580 5.129 4.550 -0.001 0.000 0.341 40 Y C 1.648 177.627 175.900 0.133 0.000 0.988 40 Y CA -0.172 57.977 58.100 0.081 0.000 1.078 40 Y CB 1.833 40.314 38.460 0.035 0.000 1.203 40 Y HN 0.710 nan 8.280 nan 0.000 0.453 41 R N 0.516 121.168 120.500 0.254 0.000 2.161 41 R HA 0.086 4.426 4.340 -0.001 0.000 0.213 41 R C -0.232 176.231 176.300 0.271 0.000 1.055 41 R CA 0.750 56.974 56.100 0.206 0.000 0.996 41 R CB 0.323 30.659 30.300 0.060 0.000 0.901 41 R HN 0.437 nan 8.270 nan 0.000 0.456 42 N N 0.428 119.299 118.700 0.284 0.000 2.558 42 N HA 0.101 4.841 4.740 -0.001 0.000 0.285 42 N C 0.265 175.903 175.510 0.215 0.000 1.112 42 N CA -0.265 52.952 53.050 0.279 0.000 0.857 42 N CB 2.361 40.947 38.487 0.165 0.000 1.376 42 N HN -0.070 nan 8.380 nan 0.000 0.526 43 V N 3.350 123.368 119.914 0.174 0.000 2.358 43 V HA -0.153 3.966 4.120 -0.001 0.000 0.246 43 V C 1.660 177.702 176.094 -0.087 0.000 1.047 43 V CA 1.646 63.887 62.300 -0.099 0.000 1.035 43 V CB -0.281 31.391 31.823 -0.252 0.000 0.658 43 V HN 0.579 nan 8.190 nan 0.000 0.452 44 E N 0.995 121.215 120.200 0.034 0.000 2.110 44 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 44 E C 2.072 178.671 176.600 -0.001 0.000 0.988 44 E CA 1.530 57.937 56.400 0.011 0.000 0.804 44 E CB -0.516 29.215 29.700 0.051 0.000 0.745 44 E HN 0.586 nan 8.360 nan 0.000 0.458 45 A N 0.039 122.876 122.820 0.028 0.000 2.218 45 A HA 0.080 4.399 4.320 -0.001 0.000 0.209 45 A C 0.118 177.722 177.584 0.034 0.000 1.168 45 A CA -0.001 52.055 52.037 0.032 0.000 0.804 45 A CB 0.013 19.043 19.000 0.051 0.000 0.834 45 A HN 0.045 nan 8.150 nan 0.000 0.482 46 R N -1.477 119.025 120.500 0.003 0.000 3.531 46 R HA -0.147 4.192 4.340 -0.001 0.000 0.280 46 R C -0.912 175.540 176.300 0.253 0.000 1.130 46 R CA 0.597 56.711 56.100 0.023 0.000 0.757 46 R CB -2.909 27.399 30.300 0.012 0.000 1.218 46 R HN 0.512 nan 8.270 nan 0.000 0.454 47 L N 2.619 123.998 121.223 0.260 0.000 2.276 47 L HA 0.404 4.743 4.340 -0.001 0.000 0.286 47 L C -1.397 175.626 176.870 0.254 0.000 1.061 47 L CA -1.876 53.091 54.840 0.212 0.000 0.807 47 L CB 1.238 43.373 42.059 0.127 0.000 1.177 47 L HN -0.171 nan 8.230 nan 0.000 0.429 48 P HA 0.113 nan 4.420 nan 0.000 0.277 48 P C -0.679 176.611 177.300 -0.017 0.000 1.240 48 P CA -0.445 62.605 63.100 -0.083 0.000 0.798 48 P CB 1.321 32.935 31.700 -0.144 0.000 0.979 49 S N 0.685 116.375 115.700 -0.017 0.000 2.545 49 S HA 0.451 4.920 4.470 -0.001 0.000 0.275 49 S C 0.593 175.211 174.600 0.031 0.000 1.299 49 S CA -0.095 58.150 58.200 0.076 0.000 1.048 49 S CB 0.115 63.438 63.200 0.206 0.000 0.938 49 S HN 0.695 nan 8.310 nan 0.000 0.496 50 T N 0.489 115.073 114.554 0.049 0.000 2.864 50 T HA 0.519 4.868 4.350 -0.001 0.000 0.289 50 T C -2.587 172.144 174.700 0.051 0.000 1.082 50 T CA -2.124 59.981 62.100 0.008 0.000 1.009 50 T CB 1.171 70.031 68.868 -0.014 0.000 1.234 50 T HN 0.102 nan 8.240 nan 0.000 0.526 51 P HA -0.005 nan 4.420 nan 0.000 0.219 51 P C 0.709 178.043 177.300 0.057 0.000 1.146 51 P CA 1.045 64.159 63.100 0.024 0.000 0.808 51 P CB 0.051 31.734 31.700 -0.029 0.000 0.779 52 E N -2.283 117.942 120.200 0.041 0.000 2.474 52 E HA 0.044 4.393 4.350 -0.001 0.000 0.194 52 E C 0.235 176.862 176.600 0.044 0.000 1.041 52 E CA 0.155 56.578 56.400 0.039 0.000 0.874 52 E CB -0.616 29.095 29.700 0.018 0.000 0.914 52 E HN 0.097 nan 8.360 nan 0.000 0.498 53 T N 1.525 116.114 114.554 0.057 0.000 2.905 53 T HA 0.017 4.367 4.350 -0.001 0.000 0.299 53 T C 0.498 175.155 174.700 -0.072 0.000 1.024 53 T CA 0.396 62.469 62.100 -0.044 0.000 1.151 53 T CB 0.234 69.045 68.868 -0.094 0.000 0.987 53 T HN 0.051 nan 8.240 nan 0.000 0.535 54 I N 3.397 123.858 120.570 -0.181 0.000 2.396 54 I HA 0.414 4.583 4.170 -0.001 0.000 0.292 54 I C -0.431 175.494 176.117 -0.320 0.000 0.999 54 I CA -0.504 60.721 61.300 -0.124 0.000 1.310 54 I CB 0.696 38.665 38.000 -0.051 0.000 1.404 54 I HN 0.629 nan 8.210 nan 0.000 0.496 55 Y N 2.583 122.796 120.300 -0.145 0.000 2.669 55 Y HA 0.589 5.138 4.550 -0.001 0.000 0.335 55 Y C 0.634 176.229 175.900 -0.507 0.000 1.116 55 Y CA -1.083 56.844 58.100 -0.288 0.000 1.081 55 Y CB 1.447 39.898 38.460 -0.015 0.000 1.297 55 Y HN 0.505 nan 8.280 nan 0.000 0.484 56 G N 0.778 109.199 108.800 -0.632 0.000 2.415 56 G HA2 0.440 4.399 3.960 -0.001 0.000 0.269 56 G HA3 0.440 4.399 3.960 -0.001 0.000 0.269 56 G C 0.396 175.282 174.900 -0.023 0.000 1.209 56 G CA -0.499 44.411 45.100 -0.315 0.000 0.835 56 G HN 0.827 nan 8.290 nan 0.000 0.534 57 I N 0.497 121.058 120.570 -0.014 0.000 4.057 57 I HA 0.396 4.565 4.170 -0.001 0.000 0.334 57 I C 1.244 177.414 176.117 0.088 0.000 1.308 57 I CA 0.419 61.737 61.300 0.030 0.000 1.125 57 I CB -0.137 37.848 38.000 -0.025 0.000 1.034 57 I HN 0.801 nan 8.210 nan 0.000 0.401 58 G N 2.188 111.064 108.800 0.127 0.000 2.611 58 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.301 58 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.301 58 G C 0.674 175.654 174.900 0.134 0.000 1.233 58 G CA 0.545 45.732 45.100 0.146 0.000 0.993 58 G HN 0.371 nan 8.290 nan 0.000 0.553 59 S N 0.576 116.368 115.700 0.153 0.000 2.584 59 S HA 0.079 4.548 4.470 -0.001 0.000 0.240 59 S C 2.194 176.791 174.600 -0.004 0.000 0.975 59 S CA 1.098 59.376 58.200 0.129 0.000 0.949 59 S CB -0.252 63.133 63.200 0.308 0.000 0.761 59 S HN 0.453 nan 8.310 nan 0.000 0.536 60 I N 1.204 121.825 120.570 0.085 0.000 2.830 60 I HA -0.110 4.059 4.170 -0.001 0.000 0.263 60 I C 2.016 178.263 176.117 0.218 0.000 1.230 60 I CA 0.841 62.203 61.300 0.103 0.000 1.480 60 I CB -0.512 37.571 38.000 0.139 0.000 1.095 60 I HN 0.229 nan 8.210 nan 0.000 0.455 61 T N 0.649 115.315 114.554 0.186 0.000 2.962 61 T HA -0.124 4.225 4.350 -0.001 0.000 0.270 61 T C 1.847 176.780 174.700 0.389 0.000 1.088 61 T CA 0.937 63.199 62.100 0.270 0.000 1.127 61 T CB -0.088 68.876 68.868 0.161 0.000 0.883 61 T HN 0.344 nan 8.240 nan 0.000 0.493 62 K N 1.504 122.023 120.400 0.199 0.000 2.103 62 K HA -0.120 4.199 4.320 -0.001 0.000 0.207 62 K C 2.763 179.603 176.600 0.399 0.000 1.048 62 K CA 1.698 58.106 56.287 0.201 0.000 0.930 62 K CB -0.253 32.066 32.500 -0.302 0.000 0.716 62 K HN 0.471 nan 8.250 nan 0.000 0.444 63 S N 0.585 116.461 115.700 0.293 0.000 2.399 63 S HA -0.135 4.334 4.470 -0.001 0.000 0.231 63 S C 1.924 176.766 174.600 0.403 0.000 1.022 63 S CA 0.861 59.253 58.200 0.321 0.000 0.983 63 S CB -0.609 62.723 63.200 0.220 0.000 0.803 63 S HN 0.173 nan 8.310 nan 0.000 0.480 64 F N 2.462 122.625 119.950 0.355 0.000 2.102 64 F HA -0.041 4.486 4.527 -0.001 0.000 0.298 64 F C 3.053 179.059 175.800 0.344 0.000 1.105 64 F CA 1.615 59.814 58.000 0.332 0.000 1.239 64 F CB -1.163 37.953 39.000 0.193 0.000 0.991 64 F HN 0.179 nan 8.300 nan 0.000 0.474 65 T N -0.273 114.639 114.554 0.596 0.000 2.788 65 T HA -0.188 4.161 4.350 -0.001 0.000 0.268 65 T C 2.215 177.089 174.700 0.290 0.000 1.044 65 T CA 1.260 63.651 62.100 0.486 0.000 1.139 65 T CB -0.569 68.570 68.868 0.452 0.000 0.867 65 T HN 0.305 nan 8.240 nan 0.000 0.454 66 A N 1.133 124.149 122.820 0.328 0.000 1.930 66 A HA 0.038 4.357 4.320 -0.001 0.000 0.217 66 A C 2.205 179.908 177.584 0.198 0.000 1.175 66 A CA 1.073 53.244 52.037 0.223 0.000 0.627 66 A CB -0.717 18.498 19.000 0.359 0.000 0.815 66 A HN 0.408 nan 8.150 nan 0.000 0.443 67 L N -0.158 121.224 121.223 0.265 0.000 2.083 67 L HA -0.045 4.295 4.340 -0.001 0.000 0.209 67 L C 2.596 179.562 176.870 0.160 0.000 1.083 67 L CA 2.114 57.084 54.840 0.218 0.000 0.752 67 L CB -0.738 41.459 42.059 0.230 0.000 0.899 67 L HN 0.329 nan 8.230 nan 0.000 0.433 68 A N -0.442 122.501 122.820 0.204 0.000 1.969 68 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 68 A C 2.156 179.756 177.584 0.028 0.000 1.169 68 A CA 1.693 53.857 52.037 0.212 0.000 0.635 68 A CB -0.680 18.471 19.000 0.251 0.000 0.810 68 A HN 0.439 nan 8.150 nan 0.000 0.445 69 I N -0.444 120.109 120.570 -0.029 0.000 2.252 69 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 69 I C 2.474 178.515 176.117 -0.127 0.000 1.102 69 I CA 1.233 62.453 61.300 -0.133 0.000 1.385 69 I CB -1.048 36.845 38.000 -0.177 0.000 1.064 69 I HN 0.287 nan 8.210 nan 0.000 0.414 70 M N 0.534 120.089 119.600 -0.075 0.000 2.108 70 M HA -0.239 4.240 4.480 -0.001 0.000 0.261 70 M C 2.232 178.319 176.300 -0.356 0.000 1.066 70 M CA 1.617 56.819 55.300 -0.163 0.000 1.107 70 M CB -1.303 31.294 32.600 -0.006 0.000 1.356 70 M HN 0.219 nan 8.290 nan 0.000 0.406 71 K N 0.593 120.892 120.400 -0.168 0.000 2.002 71 K HA -0.124 4.195 4.320 -0.001 0.000 0.209 71 K C 2.049 178.582 176.600 -0.111 0.000 1.048 71 K CA 1.208 57.420 56.287 -0.124 0.000 0.930 71 K CB -0.170 32.360 32.500 0.049 0.000 0.714 71 K HN 0.251 nan 8.250 nan 0.000 0.438 72 L N 0.645 121.823 121.223 -0.075 0.000 2.127 72 L HA -0.196 4.143 4.340 -0.001 0.000 0.211 72 L C 2.342 179.145 176.870 -0.113 0.000 1.089 72 L CA 0.811 55.595 54.840 -0.093 0.000 0.757 72 L CB -0.315 41.634 42.059 -0.183 0.000 0.899 72 L HN 0.087 nan 8.230 nan 0.000 0.434 73 V N -0.213 119.608 119.914 -0.156 0.000 2.379 73 V HA -0.261 3.859 4.120 -0.001 0.000 0.245 73 V C 2.422 178.457 176.094 -0.099 0.000 1.044 73 V CA 1.873 64.110 62.300 -0.105 0.000 1.036 73 V CB -0.355 31.427 31.823 -0.068 0.000 0.664 73 V HN 0.500 nan 8.190 nan 0.000 0.453 74 E N 0.255 120.275 120.200 -0.300 0.000 2.204 74 E HA -0.236 4.113 4.350 -0.001 0.000 0.195 74 E C 1.898 178.476 176.600 -0.037 0.000 0.990 74 E CA 1.237 57.521 56.400 -0.194 0.000 0.821 74 E CB -0.010 29.441 29.700 -0.415 0.000 0.750 74 E HN 0.692 nan 8.360 nan 0.000 0.477 75 E N -1.098 119.072 120.200 -0.050 0.000 2.489 75 E HA 0.075 4.424 4.350 -0.001 0.000 0.193 75 E C 0.819 177.426 176.600 0.011 0.000 1.057 75 E CA 0.322 56.718 56.400 -0.007 0.000 0.866 75 E CB 0.495 30.194 29.700 -0.002 0.000 0.916 75 E HN 0.437 nan 8.360 nan 0.000 0.500 76 G N 0.610 109.418 108.800 0.013 0.000 2.136 76 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.242 76 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.242 76 G C 0.848 175.765 174.900 0.027 0.000 0.989 76 G CA 0.106 45.223 45.100 0.030 0.000 0.682 76 G HN 0.476 nan 8.290 nan 0.000 0.522 77 G N -0.292 108.510 108.800 0.004 0.000 2.421 77 G HA2 0.437 4.397 3.960 -0.001 0.000 0.217 77 G HA3 0.437 4.397 3.960 -0.001 0.000 0.217 77 G C 0.838 175.753 174.900 0.025 0.000 1.143 77 G CA 1.530 46.630 45.100 -0.001 0.000 0.784 77 G HN 1.768 nan 8.290 nan 0.000 0.541 78 L N -3.819 117.411 121.223 0.012 0.000 2.999 78 L HA 0.749 5.088 4.340 -0.001 0.000 0.274 78 L C -1.488 175.417 176.870 0.058 0.000 1.044 78 L CA -1.016 53.874 54.840 0.083 0.000 0.943 78 L CB 1.534 43.572 42.059 -0.035 0.000 1.522 78 L HN -0.186 nan 8.230 nan 0.000 0.400 79 S N 0.415 116.177 115.700 0.103 0.000 2.537 79 S HA 0.563 5.032 4.470 -0.001 0.000 0.301 79 S C 0.756 175.386 174.600 0.049 0.000 1.092 79 S CA -0.785 57.457 58.200 0.070 0.000 1.048 79 S CB 1.808 65.049 63.200 0.068 0.000 1.053 79 S HN 0.658 nan 8.310 nan 0.000 0.501 80 L N 1.123 122.360 121.223 0.024 0.000 2.362 80 L HA -0.062 4.277 4.340 -0.001 0.000 0.219 80 L C 0.910 177.775 176.870 -0.008 0.000 1.134 80 L CA 0.932 55.766 54.840 -0.010 0.000 0.807 80 L CB -0.230 41.831 42.059 0.003 0.000 0.927 80 L HN 0.596 nan 8.230 nan 0.000 0.447 81 D N -1.101 119.299 120.400 -0.001 0.000 2.349 81 D HA 0.026 4.666 4.640 -0.001 0.000 0.214 81 D C 0.215 176.528 176.300 0.021 0.000 1.063 81 D CA 0.200 54.190 54.000 -0.017 0.000 0.847 81 D CB 0.144 40.930 40.800 -0.023 0.000 0.933 81 D HN 0.225 nan 8.370 nan 0.000 0.513 82 D N 2.563 123.001 120.400 0.063 0.000 2.414 82 D HA 0.080 4.719 4.640 -0.001 0.000 0.242 82 D C -2.006 174.344 176.300 0.082 0.000 1.129 82 D CA -0.992 53.057 54.000 0.082 0.000 0.885 82 D CB 0.945 41.863 40.800 0.197 0.000 1.198 82 D HN 0.083 nan 8.370 nan 0.000 0.437 83 P HA 0.024 nan 4.420 nan 0.000 0.278 83 P C 0.967 178.295 177.300 0.046 0.000 1.238 83 P CA -0.442 62.683 63.100 0.041 0.000 0.794 83 P CB 1.247 32.951 31.700 0.006 0.000 0.955 84 V N 3.079 123.043 119.914 0.083 0.000 2.332 84 V HA -0.253 3.867 4.120 -0.001 0.000 0.248 84 V C 2.300 178.424 176.094 0.050 0.000 1.055 84 V CA 1.997 64.364 62.300 0.111 0.000 1.038 84 V CB -1.397 30.466 31.823 0.067 0.000 0.651 84 V HN 0.608 nan 8.190 nan 0.000 0.450 85 E N 0.006 120.199 120.200 -0.012 0.000 2.333 85 E HA -0.289 4.060 4.350 -0.001 0.000 0.200 85 E C 2.143 178.668 176.600 -0.126 0.000 1.010 85 E CA 1.064 57.433 56.400 -0.051 0.000 0.841 85 E CB -0.217 29.454 29.700 -0.049 0.000 0.757 85 E HN 0.597 nan 8.360 nan 0.000 0.508 86 K N 0.176 120.429 120.400 -0.245 0.000 2.217 86 K HA -0.099 4.220 4.320 -0.001 0.000 0.202 86 K C 1.027 177.246 176.600 -0.637 0.000 1.051 86 K CA 0.981 56.962 56.287 -0.510 0.000 0.952 86 K CB 0.167 32.189 32.500 -0.796 0.000 0.736 86 K HN 0.055 nan 8.250 nan 0.000 0.453 87 F N -0.373 119.554 119.950 -0.039 0.000 2.637 87 F HA 0.195 4.721 4.527 -0.001 0.000 0.284 87 F C 0.449 176.220 175.800 -0.048 0.000 1.105 87 F CA -0.449 57.523 58.000 -0.046 0.000 1.356 87 F CB 0.613 39.578 39.000 -0.058 0.000 1.096 87 F HN -0.309 nan 8.300 nan 0.000 0.616 88 V N 0.521 120.502 119.914 0.111 0.000 2.715 88 V HA 0.299 4.418 4.120 -0.001 0.000 0.310 88 V C -0.619 175.475 176.094 -0.000 0.000 1.054 88 V CA -1.071 61.253 62.300 0.041 0.000 0.928 88 V CB 1.812 33.648 31.823 0.021 0.000 1.007 88 V HN 0.054 nan 8.190 nan 0.000 0.437 89 N N 3.898 122.590 118.700 -0.013 0.000 2.602 89 N HA 0.516 5.255 4.740 -0.001 0.000 0.238 89 N C -0.967 174.524 175.510 -0.032 0.000 1.084 89 N CA 0.077 53.112 53.050 -0.025 0.000 0.952 89 N CB 0.074 38.547 38.487 -0.024 0.000 1.244 89 N HN 0.774 nan 8.380 nan 0.000 0.512 90 I N 0.632 121.181 120.570 -0.034 0.000 2.800 90 I HA 0.243 4.412 4.170 -0.001 0.000 0.294 90 I C -1.295 174.798 176.117 -0.041 0.000 1.538 90 I CA -0.873 60.401 61.300 -0.042 0.000 1.010 90 I CB 1.436 39.407 38.000 -0.047 0.000 1.381 90 I HN 0.188 nan 8.210 nan 0.000 0.462 91 K N 7.033 127.404 120.400 -0.048 0.000 2.316 91 K HA 0.478 4.798 4.320 -0.001 0.000 0.289 91 K C -0.875 175.697 176.600 -0.047 0.000 1.070 91 K CA -0.143 56.116 56.287 -0.047 0.000 0.928 91 K CB 0.741 33.209 32.500 -0.054 0.000 1.039 91 K HN 0.439 nan 8.250 nan 0.000 0.480 92 L N 4.064 125.266 121.223 -0.036 0.000 2.574 92 L HA 0.271 4.610 4.340 -0.001 0.000 0.258 92 L C -0.112 176.747 176.870 -0.018 0.000 1.520 92 L CA -0.105 54.718 54.840 -0.027 0.000 0.775 92 L CB 0.566 42.620 42.059 -0.009 0.000 1.028 92 L HN 0.530 nan 8.230 nan 0.000 0.516 93 R N 2.385 122.863 120.500 -0.036 0.000 2.674 93 R HA 0.285 4.624 4.340 -0.001 0.000 0.270 93 R C -2.630 173.636 176.300 -0.056 0.000 1.492 93 R CA -1.273 54.813 56.100 -0.023 0.000 1.624 93 R CB 1.088 31.379 30.300 -0.015 0.000 1.307 93 R HN 0.021 nan 8.270 nan 0.000 0.683 94 P HA -0.000 nan 4.420 nan 0.000 0.267 94 P C -0.439 176.792 177.300 -0.115 0.000 1.205 94 P CA 0.270 63.223 63.100 -0.244 0.000 0.765 94 P CB 0.243 31.799 31.700 -0.240 0.000 0.828 95 F N 1.838 121.782 119.950 -0.010 0.000 3.048 95 F HA -0.204 4.322 4.527 -0.001 0.000 0.287 95 F C 1.489 177.287 175.800 -0.003 0.000 0.796 95 F CA 1.552 59.548 58.000 -0.007 0.000 1.111 95 F CB -2.688 36.307 39.000 -0.009 0.000 1.320 95 F HN 0.695 nan 8.300 nan 0.000 0.430 96 G N -1.192 107.662 108.800 0.089 0.000 2.141 96 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.242 96 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.242 96 G C -0.110 174.831 174.900 0.069 0.000 0.982 96 G CA 0.206 45.346 45.100 0.066 0.000 0.662 96 G HN 0.400 nan 8.290 nan 0.000 0.527 97 E N 0.450 120.700 120.200 0.082 0.000 2.187 97 E HA 0.475 4.824 4.350 -0.001 0.000 0.268 97 E C -2.753 173.884 176.600 0.061 0.000 0.896 97 E CA -2.170 54.277 56.400 0.077 0.000 0.766 97 E CB 2.137 31.893 29.700 0.093 0.000 1.142 97 E HN 0.106 nan 8.360 nan 0.000 0.408 98 P HA 0.101 nan 4.420 nan 0.000 0.276 98 P C -0.330 177.053 177.300 0.138 0.000 1.235 98 P CA -0.333 62.814 63.100 0.078 0.000 0.772 98 P CB 0.686 32.428 31.700 0.071 0.000 0.871 99 V N 3.967 123.951 119.914 0.117 0.000 2.530 99 V HA 0.272 4.391 4.120 -0.001 0.000 0.282 99 V C 1.024 177.272 176.094 0.257 0.000 1.048 99 V CA 0.193 62.610 62.300 0.196 0.000 0.997 99 V CB 0.801 32.674 31.823 0.084 0.000 0.987 99 V HN 0.690 nan 8.190 nan 0.000 0.477 100 T N 1.695 116.491 114.554 0.404 0.000 2.922 100 T HA 0.444 4.793 4.350 -0.001 0.000 0.281 100 T C 1.091 175.828 174.700 0.062 0.000 1.005 100 T CA -0.477 61.703 62.100 0.134 0.000 0.982 100 T CB 1.517 70.382 68.868 -0.006 0.000 1.158 100 T HN 0.109 nan 8.240 nan 0.000 0.566 101 V N 0.798 120.722 119.914 0.015 0.000 2.343 101 V HA -0.149 3.970 4.120 -0.001 0.000 0.247 101 V C 2.536 178.554 176.094 -0.127 0.000 1.051 101 V CA 2.541 64.801 62.300 -0.067 0.000 1.036 101 V CB -1.490 30.281 31.823 -0.086 0.000 0.654 101 V HN 1.087 nan 8.190 nan 0.000 0.451 102 H N -0.182 118.760 119.070 -0.214 0.000 2.352 102 H HA -0.200 4.355 4.556 -0.001 0.000 0.299 102 H C 2.361 177.617 175.328 -0.119 0.000 1.097 102 H CA 2.230 58.138 56.048 -0.234 0.000 1.311 102 H CB -0.181 29.422 29.762 -0.266 0.000 1.377 102 H HN 0.517 nan 8.280 nan 0.000 0.504 103 H N -0.007 119.035 119.070 -0.046 0.000 2.353 103 H HA -0.100 4.455 4.556 -0.001 0.000 0.300 103 H C 2.606 177.878 175.328 -0.092 0.000 1.090 103 H CA 1.485 57.498 56.048 -0.058 0.000 1.327 103 H CB -0.323 29.461 29.762 0.037 0.000 1.383 103 H HN 0.377 nan 8.280 nan 0.000 0.508 104 L N 0.159 121.386 121.223 0.008 0.000 2.017 104 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 104 L C 2.618 179.382 176.870 -0.177 0.000 1.073 104 L CA 0.851 55.639 54.840 -0.087 0.000 0.745 104 L CB -0.509 41.458 42.059 -0.154 0.000 0.894 104 L HN 0.164 nan 8.230 nan 0.000 0.432 105 L N -0.428 120.661 121.223 -0.223 0.000 2.083 105 L HA -0.166 4.174 4.340 -0.001 0.000 0.209 105 L C 2.402 179.412 176.870 0.234 0.000 1.083 105 L CA 1.786 56.572 54.840 -0.092 0.000 0.752 105 L CB -0.782 41.120 42.059 -0.262 0.000 0.899 105 L HN 0.427 nan 8.230 nan 0.000 0.433 106 T N -5.310 109.310 114.554 0.110 0.000 3.122 106 T HA 0.030 4.380 4.350 -0.001 0.000 0.250 106 T C 0.524 175.334 174.700 0.183 0.000 1.067 106 T CA -0.352 61.917 62.100 0.283 0.000 0.966 106 T CB -0.226 68.716 68.868 0.123 0.000 1.002 106 T HN 0.323 nan 8.240 nan 0.000 0.542 107 H N 1.190 120.297 119.070 0.063 0.000 2.791 107 H HA -0.141 4.414 4.556 -0.001 0.000 0.302 107 H C 0.713 175.940 175.328 -0.169 0.000 1.198 107 H CA 1.016 56.948 56.048 -0.194 0.000 1.145 107 H CB -2.125 27.210 29.762 -0.712 0.000 1.385 107 H HN 0.749 nan 8.280 nan 0.000 0.409 108 S N -1.949 113.806 115.700 0.092 0.000 2.664 108 S HA 0.149 4.619 4.470 -0.001 0.000 0.245 108 S C 1.665 176.289 174.600 0.040 0.000 1.019 108 S CA 0.148 58.413 58.200 0.109 0.000 0.996 108 S CB 0.622 63.946 63.200 0.208 0.000 0.878 108 S HN 0.403 nan 8.310 nan 0.000 0.493 109 S N 1.289 117.013 115.700 0.040 0.000 2.442 109 S HA 0.205 4.674 4.470 -0.001 0.000 0.236 109 S C 1.826 176.422 174.600 -0.006 0.000 1.007 109 S CA 1.053 59.236 58.200 -0.028 0.000 0.965 109 S CB -0.938 62.282 63.200 0.033 0.000 0.773 109 S HN 1.687 nan 8.310 nan 0.000 0.504 110 G N 0.488 109.348 108.800 0.101 0.000 2.159 110 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.227 110 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.227 110 G C -0.079 174.907 174.900 0.144 0.000 0.986 110 G CA 0.046 45.254 45.100 0.180 0.000 0.651 110 G HN 0.594 nan 8.290 nan 0.000 0.523 111 I N 1.794 122.421 120.570 0.095 0.000 2.355 111 I HA 0.325 4.494 4.170 -0.001 0.000 0.288 111 I C -2.116 173.963 176.117 -0.063 0.000 0.999 111 I CA -2.395 58.914 61.300 0.014 0.000 1.163 111 I CB 1.948 39.992 38.000 0.074 0.000 1.316 111 I HN -0.147 nan 8.210 nan 0.000 0.454 112 P HA 0.016 nan 4.420 nan 0.000 0.272 112 P C -0.106 177.238 177.300 0.074 0.000 1.240 112 P CA -0.309 62.490 63.100 -0.501 0.000 0.791 112 P CB 0.564 31.738 31.700 -0.875 0.000 0.978 113 S N 0.582 116.345 115.700 0.105 0.000 2.573 113 S HA -0.021 4.449 4.470 -0.001 0.000 0.297 113 S C 1.209 175.940 174.600 0.218 0.000 1.280 113 S CA -0.076 58.224 58.200 0.166 0.000 1.061 113 S CB -0.628 62.672 63.200 0.166 0.000 0.812 113 S HN 0.276 nan 8.310 nan 0.000 0.500 114 L N 4.553 125.837 121.223 0.102 0.000 2.554 114 L HA 0.205 4.544 4.340 -0.001 0.000 0.226 114 L C 2.099 178.995 176.870 0.044 0.000 1.137 114 L CA 0.419 55.220 54.840 -0.065 0.000 0.863 114 L CB -1.078 40.925 42.059 -0.093 0.000 0.985 114 L HN 1.048 nan 8.230 nan 0.000 0.451 115 G N 0.507 109.373 108.800 0.111 0.000 2.168 115 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.257 115 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.257 115 G C 0.699 175.653 174.900 0.090 0.000 0.997 115 G CA 0.908 46.063 45.100 0.092 0.000 0.708 115 G HN 0.606 nan 8.290 nan 0.000 0.520 116 Y N -0.172 120.180 120.300 0.087 0.000 2.145 116 Y HA 0.121 4.671 4.550 -0.001 0.000 0.286 116 Y C 2.632 178.569 175.900 0.063 0.000 1.145 116 Y CA 1.846 59.999 58.100 0.088 0.000 1.148 116 Y CB -0.757 37.773 38.460 0.117 0.000 0.981 116 Y HN 0.475 nan 8.280 nan 0.000 0.507 117 A N 0.491 122.654 122.820 -1.094 0.000 1.972 117 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 117 A C 1.883 179.320 177.584 -0.244 0.000 1.169 117 A CA 1.752 53.297 52.037 -0.822 0.000 0.635 117 A CB -0.659 17.943 19.000 -0.663 0.000 0.810 117 A HN 0.616 nan 8.150 nan 0.000 0.446 118 E N 0.134 120.244 120.200 -0.151 0.000 2.047 118 E HA -0.009 4.340 4.350 -0.001 0.000 0.191 118 E C 2.306 178.877 176.600 -0.049 0.000 0.987 118 E CA 1.360 57.722 56.400 -0.064 0.000 0.799 118 E CB -0.465 29.226 29.700 -0.014 0.000 0.752 118 E HN 0.560 nan 8.360 nan 0.000 0.449 119 A N 0.585 123.391 122.820 -0.023 0.000 1.877 119 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 119 A C 2.115 179.677 177.584 -0.037 0.000 1.186 119 A CA 1.450 53.482 52.037 -0.008 0.000 0.620 119 A CB -0.910 18.098 19.000 0.013 0.000 0.822 119 A HN 0.331 nan 8.150 nan 0.000 0.443 120 F N 0.924 120.758 119.950 -0.193 0.000 2.025 120 F HA -0.216 4.310 4.527 -0.001 0.000 0.297 120 F C 2.030 177.695 175.800 -0.224 0.000 1.132 120 F CA 1.981 59.838 58.000 -0.238 0.000 1.191 120 F CB -0.520 38.370 39.000 -0.184 0.000 0.963 120 F HN 0.195 nan 8.300 nan 0.000 0.481 121 I N 0.112 120.440 120.570 -0.404 0.000 2.286 121 I HA -0.270 3.899 4.170 -0.001 0.000 0.248 121 I C 2.142 178.071 176.117 -0.312 0.000 1.115 121 I CA 1.808 62.821 61.300 -0.479 0.000 1.392 121 I CB -0.714 37.134 38.000 -0.254 0.000 1.065 121 I HN 0.205 nan 8.210 nan 0.000 0.418 122 D N 1.075 121.365 120.400 -0.183 0.000 2.149 122 D HA -0.159 4.480 4.640 -0.001 0.000 0.198 122 D C 2.198 178.457 176.300 -0.069 0.000 0.990 122 D CA 1.626 55.567 54.000 -0.099 0.000 0.839 122 D CB -0.148 40.627 40.800 -0.042 0.000 0.948 122 D HN 0.286 nan 8.370 nan 0.000 0.460 123 G N -0.454 108.295 108.800 -0.086 0.000 2.421 123 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.217 123 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.217 123 G C 1.400 176.331 174.900 0.052 0.000 1.143 123 G CA 0.324 45.480 45.100 0.093 0.000 0.784 123 G HN 0.189 nan 8.290 nan 0.000 0.541 124 M N 0.585 120.034 119.600 -0.251 0.000 2.557 124 M HA 0.137 4.616 4.480 -0.001 0.000 0.259 124 M C 1.553 177.774 176.300 -0.132 0.000 1.086 124 M CA 0.540 55.692 55.300 -0.246 0.000 1.096 124 M CB 0.202 32.474 32.600 -0.547 0.000 1.424 124 M HN 0.079 nan 8.290 nan 0.000 0.488 125 V N -0.699 119.150 119.914 -0.108 0.000 3.319 125 V HA 0.331 4.450 4.120 -0.001 0.000 0.317 125 V C 1.292 177.369 176.094 -0.030 0.000 1.411 125 V CA 0.648 62.902 62.300 -0.078 0.000 1.112 125 V CB 0.038 31.800 31.823 -0.102 0.000 1.031 125 V HN 0.651 nan 8.190 nan 0.000 0.448 126 G N 0.232 109.037 108.800 0.008 0.000 2.141 126 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.231 126 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.231 126 G C 0.544 175.455 174.900 0.017 0.000 0.984 126 G CA -0.072 45.038 45.100 0.017 0.000 0.660 126 G HN 0.886 nan 8.290 nan 0.000 0.525 127 G N -0.660 108.155 108.800 0.025 0.000 2.616 127 G HA2 0.455 4.414 3.960 -0.001 0.000 0.268 127 G HA3 0.455 4.414 3.960 -0.001 0.000 0.268 127 G C 0.372 175.300 174.900 0.048 0.000 1.213 127 G CA 0.251 45.366 45.100 0.024 0.000 0.926 127 G HN 0.072 nan 8.290 nan 0.000 0.523 128 D N -0.339 120.083 120.400 0.038 0.000 2.324 128 D HA 0.037 4.676 4.640 -0.001 0.000 0.235 128 D C 0.599 176.944 176.300 0.075 0.000 1.095 128 D CA 0.225 54.249 54.000 0.041 0.000 0.871 128 D CB 0.180 40.994 40.800 0.023 0.000 0.906 128 D HN 0.141 nan 8.370 nan 0.000 0.522 129 N N -0.056 118.707 118.700 0.105 0.000 2.502 129 N HA 0.295 5.034 4.740 -0.001 0.000 0.280 129 N C -1.105 174.577 175.510 0.286 0.000 1.223 129 N CA -0.303 52.828 53.050 0.135 0.000 0.966 129 N CB 2.060 40.589 38.487 0.072 0.000 1.203 129 N HN 0.074 nan 8.380 nan 0.000 0.565 130 W N 1.881 123.164 121.300 -0.027 0.000 4.000 130 W HA 0.294 4.953 4.660 -0.001 0.000 0.302 130 W C -2.093 174.406 176.519 -0.034 0.000 1.206 130 W CA -0.434 56.894 57.345 -0.028 0.000 1.286 130 W CB 0.332 29.776 29.460 -0.027 0.000 1.234 130 W HN 0.312 nan 8.180 nan 0.000 0.477 131 L N 9.538 130.455 121.223 -0.509 0.000 2.549 131 L HA 0.387 4.726 4.340 -0.001 0.000 0.260 131 L C -2.228 174.381 176.870 -0.436 0.000 1.109 131 L CA -1.135 53.461 54.840 -0.408 0.000 0.900 131 L CB 1.396 43.294 42.059 -0.270 0.000 1.119 131 L HN 0.103 nan 8.230 nan 0.000 0.471 132 P HA 0.066 nan 4.420 nan 0.000 0.231 132 P C -0.176 177.018 177.300 -0.177 0.000 1.756 132 P CA 0.068 62.960 63.100 -0.347 0.000 0.990 132 P CB 0.039 31.605 31.700 -0.223 0.000 1.973 133 V N 0.156 119.936 119.914 -0.223 0.000 2.284 133 V HA 0.227 4.346 4.120 -0.001 0.000 0.260 133 V C 1.299 177.205 176.094 -0.313 0.000 1.084 133 V CA -0.155 61.973 62.300 -0.288 0.000 0.894 133 V CB 0.021 31.614 31.823 -0.383 0.000 1.119 133 V HN 0.256 nan 8.190 nan 0.000 0.484 134 S N 2.363 117.985 115.700 -0.131 0.000 2.603 134 S HA 0.124 4.593 4.470 -0.001 0.000 0.220 134 S C 0.843 175.412 174.600 -0.053 0.000 0.967 134 S CA 0.400 58.574 58.200 -0.043 0.000 0.920 134 S CB -0.582 62.644 63.200 0.043 0.000 0.773 134 S HN 1.256 nan 8.310 nan 0.000 0.529 135 T N -2.910 111.578 114.554 -0.110 0.000 2.868 135 T HA 0.499 4.848 4.350 -0.001 0.000 0.306 135 T C -2.831 171.782 174.700 -0.144 0.000 1.224 135 T CA -1.501 60.548 62.100 -0.085 0.000 1.012 135 T CB 1.801 70.644 68.868 -0.041 0.000 1.221 135 T HN -0.182 nan 8.240 nan 0.000 0.499 136 P HA -0.021 nan 4.420 nan 0.000 0.220 136 P C 0.877 178.086 177.300 -0.152 0.000 1.148 136 P CA 1.067 64.066 63.100 -0.169 0.000 0.803 136 P CB 0.255 31.865 31.700 -0.150 0.000 0.782 137 E N 0.580 120.717 120.200 -0.106 0.000 2.051 137 E HA -0.175 4.174 4.350 -0.001 0.000 0.192 137 E C 2.174 178.719 176.600 -0.091 0.000 0.991 137 E CA 1.127 57.477 56.400 -0.083 0.000 0.799 137 E CB -0.834 28.834 29.700 -0.053 0.000 0.748 137 E HN 0.402 nan 8.360 nan 0.000 0.449 138 E N -0.325 119.814 120.200 -0.102 0.000 2.110 138 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 138 E C 1.654 178.180 176.600 -0.124 0.000 0.988 138 E CA 1.493 57.833 56.400 -0.099 0.000 0.804 138 E CB 0.084 29.718 29.700 -0.111 0.000 0.745 138 E HN 0.212 nan 8.360 nan 0.000 0.458 139 T N 1.091 115.516 114.554 -0.213 0.000 2.708 139 T HA -0.122 4.227 4.350 -0.001 0.000 0.266 139 T C 1.873 176.458 174.700 -0.191 0.000 1.037 139 T CA 1.086 63.002 62.100 -0.307 0.000 1.146 139 T CB -0.146 68.379 68.868 -0.573 0.000 0.865 139 T HN 0.178 nan 8.240 nan 0.000 0.435 140 I N 1.296 121.765 120.570 -0.168 0.000 2.286 140 I HA -0.186 3.984 4.170 -0.001 0.000 0.248 140 I C 2.889 178.953 176.117 -0.088 0.000 1.115 140 I CA 0.978 62.202 61.300 -0.127 0.000 1.392 140 I CB -0.465 37.471 38.000 -0.107 0.000 1.065 140 I HN 0.202 nan 8.210 nan 0.000 0.418 141 A N 0.781 123.566 122.820 -0.058 0.000 1.902 141 A HA -0.271 4.049 4.320 -0.001 0.000 0.217 141 A C 2.216 179.802 177.584 0.003 0.000 1.181 141 A CA 1.525 53.545 52.037 -0.027 0.000 0.623 141 A CB -0.952 18.041 19.000 -0.012 0.000 0.818 141 A HN 0.456 nan 8.150 nan 0.000 0.443 142 F N 1.068 120.932 119.950 -0.143 0.000 2.171 142 F HA 0.034 4.560 4.527 -0.001 0.000 0.300 142 F C 2.149 177.858 175.800 -0.152 0.000 1.090 142 F CA 0.990 58.905 58.000 -0.141 0.000 1.293 142 F CB -0.335 38.567 39.000 -0.164 0.000 1.013 142 F HN 0.194 nan 8.300 nan 0.000 0.486 143 A N 0.467 123.133 122.820 -0.257 0.000 2.276 143 A HA 0.053 4.372 4.320 -0.001 0.000 0.212 143 A C 2.185 179.622 177.584 -0.246 0.000 1.230 143 A CA 0.250 52.086 52.037 -0.334 0.000 0.844 143 A CB -1.065 17.806 19.000 -0.215 0.000 0.860 143 A HN 0.445 nan 8.150 nan 0.000 0.486 144 R N 0.453 120.830 120.500 -0.205 0.000 2.133 144 R HA -0.174 4.165 4.340 -0.001 0.000 0.247 144 R C 0.055 176.269 176.300 -0.142 0.000 1.151 144 R CA 1.931 57.946 56.100 -0.142 0.000 0.971 144 R CB -0.058 30.177 30.300 -0.109 0.000 0.866 144 R HN 0.449 nan 8.270 nan 0.000 0.447 145 D N 0.238 120.527 120.400 -0.185 0.000 2.427 145 D HA -0.002 4.637 4.640 -0.001 0.000 0.224 145 D C 1.397 177.613 176.300 -0.141 0.000 1.157 145 D CA 0.055 53.967 54.000 -0.148 0.000 0.828 145 D CB 0.325 41.040 40.800 -0.141 0.000 0.974 145 D HN 0.473 nan 8.370 nan 0.000 0.498 146 M N -0.787 118.717 119.600 -0.161 0.000 2.435 146 M HA -0.087 4.393 4.480 -0.001 0.000 0.262 146 M C 1.687 177.976 176.300 -0.020 0.000 1.065 146 M CA 1.409 56.643 55.300 -0.110 0.000 1.076 146 M CB -0.280 32.247 32.600 -0.122 0.000 1.403 146 M HN -0.167 nan 8.290 nan 0.000 0.454 147 E N 1.809 121.976 120.200 -0.055 0.000 2.150 147 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 147 E C 1.487 178.033 176.600 -0.090 0.000 0.985 147 E CA 1.117 57.474 56.400 -0.072 0.000 0.814 147 E CB 0.060 29.704 29.700 -0.093 0.000 0.752 147 E HN 0.686 nan 8.360 nan 0.000 0.466 148 K N -0.253 120.118 120.400 -0.048 0.000 2.432 148 K HA -0.087 4.233 4.320 -0.001 0.000 0.196 148 K C 1.647 178.293 176.600 0.077 0.000 1.038 148 K CA 0.414 56.681 56.287 -0.033 0.000 0.986 148 K CB -0.102 32.392 32.500 -0.010 0.000 0.782 148 K HN 0.387 nan 8.250 nan 0.000 0.485 149 W N 2.039 123.250 121.300 -0.147 0.000 2.770 149 W HA 0.133 4.793 4.660 -0.001 0.000 0.256 149 W C 0.147 176.591 176.519 -0.125 0.000 1.291 149 W CA -0.185 57.082 57.345 -0.130 0.000 1.396 149 W CB 0.319 29.697 29.460 -0.137 0.000 1.114 149 W HN -0.095 nan 8.180 nan 0.000 0.637 150 A N 1.134 123.933 122.820 -0.035 0.000 2.565 150 A HA 0.109 4.429 4.320 -0.001 0.000 0.237 150 A C 0.727 178.317 177.584 0.009 0.000 1.053 150 A CA 0.918 52.916 52.037 -0.065 0.000 0.755 150 A CB 0.566 19.500 19.000 -0.109 0.000 0.980 150 A HN 0.506 nan 8.150 nan 0.000 0.506 151 V N -1.037 118.921 119.914 0.073 0.000 3.432 151 V HA 0.671 4.790 4.120 -0.001 0.000 0.298 151 V C 0.433 176.635 176.094 0.180 0.000 1.464 151 V CA 0.722 63.093 62.300 0.118 0.000 1.046 151 V CB -0.934 30.830 31.823 -0.099 0.000 0.887 151 V HN 1.782 nan 8.190 nan 0.000 0.441 152 A N -0.050 122.944 122.820 0.289 0.000 2.593 152 A HA 0.730 5.050 4.320 -0.001 0.000 0.290 152 A C -0.842 176.856 177.584 0.190 0.000 1.126 152 A CA -0.944 51.166 52.037 0.121 0.000 0.695 152 A CB 1.455 20.548 19.000 0.155 0.000 1.290 152 A HN 0.221 nan 8.150 nan 0.000 0.414 153 K N 0.786 121.203 120.400 0.028 0.000 2.185 153 K HA 0.421 4.740 4.320 -0.001 0.000 0.271 153 K C -2.569 174.045 176.600 0.024 0.000 1.013 153 K CA -1.623 54.713 56.287 0.081 0.000 0.943 153 K CB 0.559 33.059 32.500 -0.000 0.000 0.998 153 K HN 0.322 nan 8.250 nan 0.000 0.468 154 P HA -0.132 nan 4.420 nan 0.000 0.258 154 P C 0.467 177.622 177.300 -0.242 0.000 1.172 154 P CA 1.234 64.118 63.100 -0.360 0.000 0.762 154 P CB 0.313 31.684 31.700 -0.547 0.000 0.764 155 G N 3.042 111.764 108.800 -0.130 0.000 2.195 155 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.246 155 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.246 155 G C 0.906 175.887 174.900 0.135 0.000 0.984 155 G CA 0.156 45.368 45.100 0.186 0.000 0.633 155 G HN 0.546 nan 8.290 nan 0.000 0.525 156 E N -0.353 119.888 120.200 0.069 0.000 2.216 156 E HA 0.186 4.536 4.350 -0.001 0.000 0.192 156 E C 1.314 177.927 176.600 0.022 0.000 0.973 156 E CA 0.333 56.762 56.400 0.048 0.000 0.851 156 E CB 0.370 30.082 29.700 0.022 0.000 0.804 156 E HN 0.458 nan 8.360 nan 0.000 0.477 157 R N 0.147 120.652 120.500 0.007 0.000 2.744 157 R HA 0.342 4.681 4.340 -0.001 0.000 0.279 157 R C -1.454 174.751 176.300 -0.158 0.000 0.977 157 R CA -0.748 55.282 56.100 -0.117 0.000 0.906 157 R CB 1.805 31.979 30.300 -0.210 0.000 1.197 157 R HN -0.071 nan 8.270 nan 0.000 0.463 158 F N 2.817 122.517 119.950 -0.416 0.000 2.411 158 F HA 0.483 5.009 4.527 -0.001 0.000 0.350 158 F C -1.235 174.208 175.800 -0.595 0.000 1.114 158 F CA -0.334 57.455 58.000 -0.352 0.000 1.135 158 F CB 0.511 39.329 39.000 -0.303 0.000 1.120 158 F HN 0.339 nan 8.300 nan 0.000 0.495 159 F N 6.804 126.353 119.950 -0.668 0.000 2.745 159 F HA 0.175 4.701 4.527 -0.001 0.000 0.343 159 F C -1.065 174.334 175.800 -0.669 0.000 1.196 159 F CA -1.095 56.635 58.000 -0.451 0.000 1.021 159 F CB 0.425 39.321 39.000 -0.174 0.000 1.297 159 F HN 0.345 nan 8.300 nan 0.000 0.486 160 Y N 4.653 124.534 120.300 -0.699 0.000 2.815 160 Y HA 0.280 4.829 4.550 -0.001 0.000 0.346 160 Y C -0.780 174.931 175.900 -0.316 0.000 1.267 160 Y CA 0.128 57.765 58.100 -0.773 0.000 1.604 160 Y CB 0.243 38.555 38.460 -0.248 0.000 1.218 160 Y HN 0.489 nan 8.280 nan 0.000 0.527 161 L N 7.293 128.216 121.223 -0.500 0.000 2.342 161 L HA 0.413 4.752 4.340 -0.001 0.000 0.276 161 L C 0.396 177.216 176.870 -0.084 0.000 0.997 161 L CA -0.245 54.525 54.840 -0.116 0.000 0.838 161 L CB 0.970 43.065 42.059 0.060 0.000 1.224 161 L HN 0.659 nan 8.230 nan 0.000 0.416 162 N N 1.759 120.421 118.700 -0.063 0.000 2.166 162 N HA -0.127 4.612 4.740 -0.001 0.000 0.186 162 N C 0.978 176.605 175.510 0.195 0.000 1.019 162 N CA 1.738 54.820 53.050 0.054 0.000 0.856 162 N CB 0.125 38.676 38.487 0.106 0.000 0.993 162 N HN 0.728 nan 8.380 nan 0.000 0.426 163 T N 0.196 114.870 114.554 0.200 0.000 2.881 163 T HA -0.078 4.271 4.350 -0.001 0.000 0.270 163 T C 1.872 176.610 174.700 0.063 0.000 1.068 163 T CA 1.198 63.356 62.100 0.098 0.000 1.131 163 T CB -0.519 68.371 68.868 0.037 0.000 0.871 163 T HN 0.387 nan 8.240 nan 0.000 0.479 164 G N -0.286 108.582 108.800 0.113 0.000 2.422 164 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.218 164 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.218 164 G C 1.179 176.115 174.900 0.060 0.000 1.146 164 G CA 0.420 45.577 45.100 0.094 0.000 0.769 164 G HN 0.535 nan 8.290 nan 0.000 0.547 165 Y N -0.199 120.077 120.300 -0.040 0.000 2.475 165 Y HA 0.063 4.612 4.550 -0.001 0.000 0.289 165 Y C 2.818 178.654 175.900 -0.106 0.000 1.121 165 Y CA -0.074 57.992 58.100 -0.056 0.000 1.257 165 Y CB 0.407 38.864 38.460 -0.004 0.000 1.026 165 Y HN 0.049 nan 8.280 nan 0.000 0.555 166 V N 0.058 119.988 119.914 0.026 0.000 2.427 166 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 166 V C 2.050 178.061 176.094 -0.139 0.000 1.051 166 V CA 1.548 63.794 62.300 -0.089 0.000 1.048 166 V CB -0.512 31.248 31.823 -0.104 0.000 0.666 166 V HN 0.414 nan 8.190 nan 0.000 0.456 167 L N -0.876 120.281 121.223 -0.111 0.000 2.109 167 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 167 L C 2.367 179.143 176.870 -0.156 0.000 1.086 167 L CA 1.279 56.050 54.840 -0.115 0.000 0.760 167 L CB -0.444 41.566 42.059 -0.082 0.000 0.910 167 L HN 0.290 nan 8.230 nan 0.000 0.437 168 L N -0.457 120.636 121.223 -0.217 0.000 2.083 168 L HA -0.138 4.201 4.340 -0.001 0.000 0.209 168 L C 2.649 179.377 176.870 -0.236 0.000 1.083 168 L CA 1.306 55.982 54.840 -0.274 0.000 0.752 168 L CB -1.064 40.739 42.059 -0.427 0.000 0.899 168 L HN 0.322 nan 8.230 nan 0.000 0.433 169 G N -0.189 108.448 108.800 -0.270 0.000 2.422 169 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.218 169 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.218 169 G C 1.667 176.459 174.900 -0.181 0.000 1.146 169 G CA 0.705 45.598 45.100 -0.345 0.000 0.769 169 G HN 0.157 nan 8.290 nan 0.000 0.547 170 K N 0.424 120.727 120.400 -0.162 0.000 2.155 170 K HA 0.169 4.488 4.320 -0.001 0.000 0.203 170 K C 2.346 178.883 176.600 -0.104 0.000 1.052 170 K CA 0.547 56.770 56.287 -0.105 0.000 0.948 170 K CB -0.368 32.080 32.500 -0.085 0.000 0.728 170 K HN 0.399 nan 8.250 nan 0.000 0.448 171 I N 0.007 120.484 120.570 -0.155 0.000 2.315 171 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 171 I C 1.921 177.851 176.117 -0.312 0.000 1.117 171 I CA 0.982 62.131 61.300 -0.252 0.000 1.404 171 I CB -0.186 37.603 38.000 -0.351 0.000 1.071 171 I HN 0.088 nan 8.210 nan 0.000 0.419 172 I N 0.706 121.123 120.570 -0.255 0.000 2.226 172 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 172 I C 2.468 178.442 176.117 -0.238 0.000 1.100 172 I CA 1.456 62.574 61.300 -0.303 0.000 1.374 172 I CB -0.323 37.546 38.000 -0.218 0.000 1.057 172 I HN 0.262 nan 8.210 nan 0.000 0.413 173 E N 0.733 120.863 120.200 -0.116 0.000 2.028 173 E HA -0.286 4.063 4.350 -0.001 0.000 0.191 173 E C 2.070 178.639 176.600 -0.052 0.000 0.988 173 E CA 1.197 57.565 56.400 -0.053 0.000 0.799 173 E CB -0.165 29.527 29.700 -0.014 0.000 0.755 173 E HN 0.217 nan 8.360 nan 0.000 0.447 174 K N 1.347 121.717 120.400 -0.049 0.000 2.034 174 K HA -0.188 4.131 4.320 -0.001 0.000 0.214 174 K C 1.975 178.572 176.600 -0.006 0.000 1.051 174 K CA 1.576 57.863 56.287 0.001 0.000 0.931 174 K CB -0.574 31.966 32.500 0.066 0.000 0.715 174 K HN -0.017 nan 8.250 nan 0.000 0.446 175 V N 0.642 120.500 119.914 -0.094 0.000 2.255 175 V HA -0.217 3.902 4.120 -0.001 0.000 0.243 175 V C 2.444 178.497 176.094 -0.067 0.000 1.038 175 V CA 2.041 64.284 62.300 -0.094 0.000 1.008 175 V CB -0.837 30.840 31.823 -0.243 0.000 0.645 175 V HN 0.646 nan 8.190 nan 0.000 0.449 176 S N 0.435 116.063 115.700 -0.119 0.000 2.382 176 S HA -0.016 4.453 4.470 -0.001 0.000 0.228 176 S C 1.816 176.441 174.600 0.040 0.000 1.027 176 S CA 1.841 60.026 58.200 -0.025 0.000 0.991 176 S CB -0.158 63.002 63.200 -0.066 0.000 0.823 176 S HN 1.449 nan 8.310 nan 0.000 0.469 177 G N -0.077 108.734 108.800 0.018 0.000 2.175 177 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.244 177 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.244 177 G C 0.256 175.182 174.900 0.043 0.000 0.982 177 G CA 0.529 45.648 45.100 0.031 0.000 0.641 177 G HN 1.699 nan 8.290 nan 0.000 0.527 178 V N -1.513 118.440 119.914 0.064 0.000 3.181 178 V HA 0.965 5.084 4.120 -0.001 0.000 0.314 178 V C 0.707 176.843 176.094 0.070 0.000 1.173 178 V CA 0.049 62.393 62.300 0.073 0.000 1.052 178 V CB 1.411 33.298 31.823 0.105 0.000 1.123 178 V HN 1.434 nan 8.190 nan 0.000 0.454 179 S N -0.126 115.617 115.700 0.072 0.000 2.592 179 S HA 0.241 4.710 4.470 -0.001 0.000 0.271 179 S C 0.660 175.312 174.600 0.086 0.000 1.326 179 S CA 0.380 58.626 58.200 0.077 0.000 1.024 179 S CB 0.339 63.591 63.200 0.087 0.000 0.921 179 S HN 1.181 nan 8.310 nan 0.000 0.527 180 Y N 2.157 122.429 120.300 -0.048 0.000 2.151 180 Y HA -0.201 4.349 4.550 -0.001 0.000 0.284 180 Y C 1.994 177.824 175.900 -0.116 0.000 1.166 180 Y CA 2.418 60.468 58.100 -0.084 0.000 1.163 180 Y CB -0.639 37.727 38.460 -0.156 0.000 0.974 180 Y HN 0.842 nan 8.280 nan 0.000 0.511 181 E N 0.206 120.213 120.200 -0.321 0.000 2.077 181 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 181 E C 2.196 178.726 176.600 -0.118 0.000 0.989 181 E CA 1.514 57.619 56.400 -0.492 0.000 0.800 181 E CB -0.289 29.201 29.700 -0.350 0.000 0.746 181 E HN 0.702 nan 8.360 nan 0.000 0.452 182 E N -0.312 119.894 120.200 0.011 0.000 2.072 182 E HA -0.227 4.123 4.350 -0.001 0.000 0.191 182 E C 1.875 178.481 176.600 0.010 0.000 0.985 182 E CA 0.768 57.198 56.400 0.049 0.000 0.801 182 E CB -0.157 29.579 29.700 0.061 0.000 0.750 182 E HN 0.361 nan 8.360 nan 0.000 0.452 183 Y N 1.116 121.355 120.300 -0.101 0.000 2.128 183 Y HA -0.246 4.303 4.550 -0.001 0.000 0.284 183 Y C 2.100 177.939 175.900 -0.101 0.000 1.154 183 Y CA 1.750 59.794 58.100 -0.094 0.000 1.149 183 Y CB -0.043 38.356 38.460 -0.101 0.000 0.976 183 Y HN 0.109 nan 8.280 nan 0.000 0.505 184 I N 0.612 121.167 120.570 -0.025 0.000 2.226 184 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 184 I C 2.352 178.480 176.117 0.020 0.000 1.100 184 I CA 1.690 62.989 61.300 -0.003 0.000 1.374 184 I CB -1.295 36.652 38.000 -0.088 0.000 1.057 184 I HN 0.276 nan 8.210 nan 0.000 0.413 185 K N 0.953 121.366 120.400 0.021 0.000 2.025 185 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 185 K C 2.182 178.769 176.600 -0.022 0.000 1.049 185 K CA 1.194 57.502 56.287 0.035 0.000 0.933 185 K CB 0.165 32.719 32.500 0.089 0.000 0.714 185 K HN 0.049 nan 8.250 nan 0.000 0.438 186 K N 0.527 120.881 120.400 -0.075 0.000 2.076 186 K HA -0.036 4.283 4.320 -0.001 0.000 0.204 186 K C 1.779 178.274 176.600 -0.176 0.000 1.051 186 K CA 1.056 57.272 56.287 -0.118 0.000 0.949 186 K CB 0.137 32.553 32.500 -0.139 0.000 0.726 186 K HN 0.102 nan 8.250 nan 0.000 0.443 187 K N -0.004 120.220 120.400 -0.293 0.000 2.379 187 K HA 0.214 4.534 4.320 -0.001 0.000 0.194 187 K C 1.872 178.399 176.600 -0.122 0.000 1.031 187 K CA 0.364 56.468 56.287 -0.305 0.000 1.037 187 K CB 0.662 32.759 32.500 -0.672 0.000 0.824 187 K HN 0.172 nan 8.250 nan 0.000 0.516 188 I N -0.873 119.675 120.570 -0.037 0.000 3.685 188 I HA -0.009 4.161 4.170 -0.001 0.000 0.258 188 I C 1.778 177.947 176.117 0.086 0.000 1.135 188 I CA -0.044 61.297 61.300 0.068 0.000 1.436 188 I CB -0.043 38.078 38.000 0.203 0.000 1.670 188 I HN -0.178 nan 8.210 nan 0.000 0.424 189 L N 1.195 122.467 121.223 0.082 0.000 1.971 189 L HA -0.231 4.108 4.340 -0.001 0.000 0.215 189 L C 2.465 179.343 176.870 0.013 0.000 1.072 189 L CA 1.953 56.820 54.840 0.046 0.000 0.758 189 L CB -0.739 41.311 42.059 -0.014 0.000 0.889 189 L HN 0.288 nan 8.230 nan 0.000 0.433 190 E N -0.050 120.147 120.200 -0.005 0.000 2.038 190 E HA -0.202 4.147 4.350 -0.001 0.000 0.195 190 E C -0.559 176.034 176.600 -0.012 0.000 1.000 190 E CA 1.604 57.997 56.400 -0.012 0.000 0.803 190 E CB -0.948 28.740 29.700 -0.019 0.000 0.750 190 E HN 0.480 nan 8.360 nan 0.000 0.448 191 P HA -0.129 nan 4.420 nan 0.000 0.225 191 P C 0.794 178.087 177.300 -0.012 0.000 1.148 191 P CA 1.010 64.097 63.100 -0.021 0.000 0.779 191 P CB 0.177 31.857 31.700 -0.034 0.000 0.780 192 L N -1.258 119.968 121.223 0.005 0.000 2.667 192 L HA 0.388 4.727 4.340 -0.001 0.000 0.232 192 L C 1.682 178.562 176.870 0.016 0.000 1.138 192 L CA 0.675 55.524 54.840 0.015 0.000 0.921 192 L CB -1.105 40.987 42.059 0.056 0.000 1.180 192 L HN 0.099 nan 8.230 nan 0.000 0.487 193 G N -0.007 108.796 108.800 0.004 0.000 2.168 193 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.257 193 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.257 193 G C 0.578 175.473 174.900 -0.008 0.000 0.997 193 G CA 0.451 45.550 45.100 -0.002 0.000 0.708 193 G HN 0.341 nan 8.290 nan 0.000 0.520 194 M N 1.204 120.799 119.600 -0.009 0.000 3.237 194 M HA 0.233 4.713 4.480 -0.001 0.000 0.266 194 M C 1.104 177.343 176.300 -0.102 0.000 1.456 194 M CA -0.229 55.046 55.300 -0.041 0.000 1.593 194 M CB -0.015 32.577 32.600 -0.014 0.000 1.129 194 M HN 0.083 nan 8.290 nan 0.000 0.547 195 N N 1.227 119.873 118.700 -0.090 0.000 2.515 195 N HA 0.002 4.741 4.740 -0.001 0.000 0.185 195 N C 0.424 175.814 175.510 -0.201 0.000 1.109 195 N CA 0.687 53.678 53.050 -0.099 0.000 0.903 195 N CB 0.293 38.761 38.487 -0.033 0.000 0.969 195 N HN 0.522 nan 8.380 nan 0.000 0.450 196 R N 0.140 120.458 120.500 -0.303 0.000 2.865 196 R HA 0.285 4.625 4.340 -0.001 0.000 0.370 196 R C -0.558 175.227 176.300 -0.857 0.000 1.168 196 R CA -0.070 55.711 56.100 -0.531 0.000 1.058 196 R CB 0.615 30.813 30.300 -0.169 0.000 1.419 196 R HN -0.126 nan 8.270 nan 0.000 0.580 197 S N 0.795 115.948 115.700 -0.912 0.000 2.640 197 S HA 0.465 4.935 4.470 -0.001 0.000 0.320 197 S C -1.115 172.994 174.600 -0.819 0.000 1.097 197 S CA -0.530 57.221 58.200 -0.748 0.000 1.092 197 S CB 0.583 63.493 63.200 -0.483 0.000 0.988 197 S HN 0.163 nan 8.310 nan 0.000 0.470 198 Y N 0.484 120.595 120.300 -0.314 0.000 2.659 198 Y HA 0.651 5.200 4.550 -0.001 0.000 0.333 198 Y C 0.256 175.880 175.900 -0.460 0.000 1.064 198 Y CA -1.201 56.750 58.100 -0.248 0.000 1.141 198 Y CB 0.636 39.033 38.460 -0.105 0.000 1.316 198 Y HN 0.546 nan 8.280 nan 0.000 0.509 199 F N -1.738 118.191 119.950 -0.035 0.000 2.671 199 F HA 0.356 4.882 4.527 -0.001 0.000 0.303 199 F C -0.331 175.287 175.800 -0.303 0.000 0.935 199 F CA -0.599 57.231 58.000 -0.284 0.000 1.136 199 F CB 0.295 38.962 39.000 -0.555 0.000 0.929 199 F HN 0.189 nan 8.300 nan 0.000 0.659 200 F N 2.503 122.617 119.950 0.274 0.000 2.396 200 F HA 0.248 4.774 4.527 -0.001 0.000 0.343 200 F C 1.576 177.335 175.800 -0.068 0.000 1.104 200 F CA -1.004 57.050 58.000 0.091 0.000 1.161 200 F CB 0.835 39.861 39.000 0.042 0.000 1.146 200 F HN -0.071 nan 8.300 nan 0.000 0.522 201 K N 0.562 120.858 120.400 -0.173 0.000 2.147 201 K HA -0.168 4.151 4.320 -0.001 0.000 0.205 201 K C 1.020 177.502 176.600 -0.196 0.000 1.049 201 K CA 1.812 57.825 56.287 -0.457 0.000 0.936 201 K CB -0.159 31.687 32.500 -1.091 0.000 0.722 201 K HN 0.517 nan 8.250 nan 0.000 0.446 202 E N 1.557 121.692 120.200 -0.108 0.000 2.077 202 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 202 E C 1.861 178.381 176.600 -0.133 0.000 0.989 202 E CA 1.743 58.083 56.400 -0.100 0.000 0.800 202 E CB -0.033 29.617 29.700 -0.082 0.000 0.746 202 E HN 0.493 nan 8.360 nan 0.000 0.452 203 E N 0.078 120.194 120.200 -0.139 0.000 2.028 203 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 203 E C 2.171 178.411 176.600 -0.600 0.000 0.988 203 E CA 1.311 57.509 56.400 -0.338 0.000 0.799 203 E CB -0.099 29.416 29.700 -0.308 0.000 0.755 203 E HN 0.054 nan 8.360 nan 0.000 0.447 204 V N 1.865 121.464 119.914 -0.526 0.000 2.380 204 V HA -0.292 3.827 4.120 -0.001 0.000 0.251 204 V C 2.034 177.996 176.094 -0.220 0.000 1.063 204 V CA 2.012 64.072 62.300 -0.399 0.000 1.055 204 V CB -0.601 31.152 31.823 -0.116 0.000 0.657 204 V HN 0.256 nan 8.190 nan 0.000 0.455 205 E N -0.094 120.011 120.200 -0.158 0.000 2.110 205 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 205 E C 2.301 178.840 176.600 -0.101 0.000 0.988 205 E CA 1.150 57.493 56.400 -0.095 0.000 0.804 205 E CB -0.166 29.486 29.700 -0.079 0.000 0.745 205 E HN 0.597 nan 8.360 nan 0.000 0.458 206 K N 0.901 121.215 120.400 -0.143 0.000 2.097 206 K HA -0.080 4.239 4.320 -0.001 0.000 0.205 206 K C 0.982 177.527 176.600 -0.091 0.000 1.050 206 K CA 0.498 56.719 56.287 -0.111 0.000 0.938 206 K CB -0.072 32.354 32.500 -0.123 0.000 0.718 206 K HN 0.123 nan 8.250 nan 0.000 0.442 207 D N 1.112 121.436 120.400 -0.128 0.000 2.455 207 D HA -0.045 4.595 4.640 -0.001 0.000 0.241 207 D C 0.249 176.534 176.300 -0.025 0.000 1.138 207 D CA 0.475 54.445 54.000 -0.050 0.000 0.877 207 D CB 0.960 41.750 40.800 -0.016 0.000 1.187 207 D HN 0.046 nan 8.370 nan 0.000 0.451 208 K N 1.515 121.914 120.400 -0.003 0.000 2.361 208 K HA 0.000 4.320 4.320 -0.001 0.000 0.196 208 K C 0.290 176.891 176.600 0.001 0.000 1.039 208 K CA 0.112 56.398 56.287 -0.001 0.000 1.001 208 K CB 0.594 33.096 32.500 0.003 0.000 0.795 208 K HN 0.214 nan 8.250 nan 0.000 0.495 209 D N 1.556 121.958 120.400 0.003 0.000 2.483 209 D HA 0.157 4.796 4.640 -0.001 0.000 0.281 209 D C -1.476 174.805 176.300 -0.033 0.000 1.174 209 D CA -0.247 53.748 54.000 -0.008 0.000 0.938 209 D CB 0.634 41.434 40.800 -0.001 0.000 1.002 209 D HN -0.254 nan 8.370 nan 0.000 0.501 210 V N 1.492 121.381 119.914 -0.041 0.000 2.604 210 V HA 0.739 4.858 4.120 -0.001 0.000 0.305 210 V C 0.184 176.230 176.094 -0.080 0.000 1.043 210 V CA -1.075 61.181 62.300 -0.074 0.000 0.888 210 V CB 1.779 33.581 31.823 -0.035 0.000 0.995 210 V HN 0.531 nan 8.190 nan 0.000 0.429 211 A N 4.773 127.494 122.820 -0.165 0.000 2.309 211 A HA 0.795 5.114 4.320 -0.001 0.000 0.298 211 A C -0.323 177.340 177.584 0.132 0.000 1.165 211 A CA -0.447 51.545 52.037 -0.074 0.000 0.821 211 A CB 0.805 19.599 19.000 -0.343 0.000 1.102 211 A HN 0.917 nan 8.150 nan 0.000 0.500 212 M N 3.002 122.649 119.600 0.079 0.000 2.250 212 M HA 0.544 5.023 4.480 -0.001 0.000 0.344 212 M C 0.524 176.632 176.300 -0.319 0.000 1.150 212 M CA 0.181 55.435 55.300 -0.076 0.000 1.147 212 M CB 0.849 33.334 32.600 -0.192 0.000 1.498 212 M HN 0.681 nan 8.290 nan 0.000 0.461 213 G N 2.861 111.300 108.800 -0.602 0.000 2.476 213 G HA2 0.546 4.506 3.960 -0.001 0.000 0.286 213 G HA3 0.546 4.506 3.960 -0.001 0.000 0.286 213 G C -1.790 172.586 174.900 -0.873 0.000 1.177 213 G CA -0.325 44.185 45.100 -0.983 0.000 0.870 213 G HN 0.694 nan 8.290 nan 0.000 0.528 214 Y N -0.990 119.148 120.300 -0.271 0.000 2.534 214 Y HA 0.564 5.113 4.550 -0.001 0.000 0.345 214 Y C 0.008 175.837 175.900 -0.120 0.000 1.031 214 Y CA -0.742 57.274 58.100 -0.139 0.000 1.022 214 Y CB 2.446 40.861 38.460 -0.075 0.000 1.292 214 Y HN 0.339 nan 8.280 nan 0.000 0.459 215 I N 3.198 123.818 120.570 0.083 0.000 2.582 215 I HA 0.280 4.449 4.170 -0.001 0.000 0.292 215 I C -1.437 174.704 176.117 0.039 0.000 1.066 215 I CA -1.027 60.287 61.300 0.024 0.000 1.053 215 I CB 2.136 40.122 38.000 -0.023 0.000 1.241 215 I HN 0.309 nan 8.210 nan 0.000 0.421 216 L N 6.146 127.379 121.223 0.017 0.000 2.265 216 L HA 0.292 4.631 4.340 -0.001 0.000 0.288 216 L C -0.133 176.736 176.870 -0.001 0.000 1.058 216 L CA -0.016 54.828 54.840 0.007 0.000 0.809 216 L CB 0.579 42.636 42.059 -0.003 0.000 1.179 216 L HN 0.548 nan 8.230 nan 0.000 0.429 217 D N 3.339 123.738 120.400 -0.001 0.000 2.383 217 D HA 0.226 4.865 4.640 -0.001 0.000 0.248 217 D C 1.003 177.297 176.300 -0.010 0.000 1.170 217 D CA 0.212 54.208 54.000 -0.006 0.000 0.977 217 D CB 0.585 41.383 40.800 -0.004 0.000 1.120 217 D HN 0.399 nan 8.370 nan 0.000 0.481 218 K N -0.011 120.382 120.400 -0.011 0.000 2.366 218 K HA -0.194 4.125 4.320 -0.001 0.000 0.202 218 K C 1.486 178.077 176.600 -0.015 0.000 1.045 218 K CA 1.933 58.211 56.287 -0.014 0.000 0.934 218 K CB -0.910 31.582 32.500 -0.014 0.000 0.746 218 K HN 0.606 nan 8.250 nan 0.000 0.470 219 E N -1.632 118.559 120.200 -0.014 0.000 2.501 219 E HA 0.316 4.666 4.350 -0.001 0.000 0.200 219 E C 0.988 177.578 176.600 -0.016 0.000 1.016 219 E CA 0.487 56.878 56.400 -0.015 0.000 0.921 219 E CB 0.383 30.074 29.700 -0.014 0.000 1.034 219 E HN 0.585 nan 8.360 nan 0.000 0.468 220 G N 0.294 109.084 108.800 -0.016 0.000 2.198 220 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.260 220 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.260 220 G C 0.328 175.215 174.900 -0.022 0.000 1.025 220 G CA 0.473 45.562 45.100 -0.019 0.000 0.769 220 G HN 0.498 nan 8.290 nan 0.000 0.507 221 R N -0.068 120.422 120.500 -0.018 0.000 2.343 221 R HA 0.799 5.138 4.340 -0.001 0.000 0.320 221 R C 0.373 176.667 176.300 -0.010 0.000 0.956 221 R CA -0.475 55.613 56.100 -0.019 0.000 0.836 221 R CB 0.678 30.970 30.300 -0.014 0.000 1.151 221 R HN 0.652 nan 8.270 nan 0.000 0.450 222 L N 2.403 123.610 121.223 -0.027 0.000 2.534 222 L HA 0.246 4.585 4.340 -0.001 0.000 0.271 222 L C -0.287 176.635 176.870 0.087 0.000 1.178 222 L CA -0.273 54.563 54.840 -0.006 0.000 0.907 222 L CB 1.075 43.038 42.059 -0.160 0.000 1.164 222 L HN 0.446 nan 8.230 nan 0.000 0.482 223 V N 5.751 125.757 119.914 0.153 0.000 2.384 223 V HA 0.342 4.462 4.120 -0.001 0.000 0.287 223 V C -1.944 174.256 176.094 0.177 0.000 1.020 223 V CA -1.790 60.593 62.300 0.138 0.000 0.850 223 V CB 1.515 33.368 31.823 0.050 0.000 0.987 223 V HN 0.604 nan 8.190 nan 0.000 0.436 224 P HA 0.206 nan 4.420 nan 0.000 0.271 224 P C -1.093 176.085 177.300 -0.203 0.000 1.216 224 P CA -0.165 62.794 63.100 -0.235 0.000 0.776 224 P CB 0.866 32.478 31.700 -0.145 0.000 0.881 225 Q N 2.925 122.539 119.800 -0.311 0.000 2.263 225 Q HA 0.354 4.694 4.340 -0.001 0.000 0.266 225 Q C -2.500 173.393 176.000 -0.178 0.000 1.002 225 Q CA -1.825 53.862 55.803 -0.194 0.000 0.790 225 Q CB 2.841 31.475 28.738 -0.174 0.000 1.272 225 Q HN 0.412 nan 8.270 nan 0.000 0.435 226 P HA 0.147 nan 4.420 nan 0.000 0.274 226 P C -0.214 177.143 177.300 0.095 0.000 1.237 226 P CA -0.492 62.641 63.100 0.056 0.000 0.793 226 P CB 0.684 32.443 31.700 0.098 0.000 0.977 227 F N 3.856 123.833 119.950 0.046 0.000 2.607 227 F HA 0.096 4.622 4.527 -0.001 0.000 0.374 227 F C -1.430 174.210 175.800 -0.265 0.000 1.104 227 F CA -1.428 56.514 58.000 -0.098 0.000 1.296 227 F CB 0.075 38.841 39.000 -0.390 0.000 1.085 227 F HN 0.206 nan 8.300 nan 0.000 0.584 228 P HA 0.029 nan 4.420 nan 0.000 0.231 228 P C -1.251 175.906 177.300 -0.239 0.000 1.811 228 P CA -0.008 62.804 63.100 -0.481 0.000 1.051 228 P CB -0.689 30.682 31.700 -0.548 0.000 1.951 229 Y N 1.375 121.811 120.300 0.226 0.000 2.810 229 Y HA 0.231 4.780 4.550 -0.001 0.000 0.332 229 Y C 2.051 178.126 175.900 0.292 0.000 1.243 229 Y CA 2.273 60.597 58.100 0.374 0.000 1.537 229 Y CB 0.005 38.656 38.460 0.318 0.000 1.265 229 Y HN 0.591 nan 8.280 nan 0.000 0.572 230 G N 2.288 111.317 108.800 0.382 0.000 3.505 230 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.210 230 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.210 230 G C -0.142 174.786 174.900 0.047 0.000 1.047 230 G CA -0.317 44.884 45.100 0.167 0.000 0.884 230 G HN 0.630 nan 8.290 nan 0.000 0.434 231 I N 2.952 123.583 120.570 0.102 0.000 2.575 231 I HA 0.519 4.688 4.170 -0.001 0.000 0.285 231 I C 1.399 177.617 176.117 0.168 0.000 1.085 231 I CA 0.933 62.286 61.300 0.090 0.000 1.403 231 I CB 1.636 39.715 38.000 0.133 0.000 1.409 231 I HN 0.477 nan 8.210 nan 0.000 0.557 232 T N 2.943 117.550 114.554 0.088 0.000 3.216 232 T HA 0.286 4.635 4.350 -0.001 0.000 0.167 232 T C 1.523 176.267 174.700 0.073 0.000 0.905 232 T CA 0.416 62.569 62.100 0.089 0.000 1.042 232 T CB -0.488 68.319 68.868 -0.102 0.000 1.787 232 T HN 0.549 nan 8.240 nan 0.000 0.355 233 A N 2.601 125.209 122.820 -0.354 0.000 2.076 233 A HA -0.073 4.246 4.320 -0.001 0.000 0.220 233 A C 1.945 179.540 177.584 0.018 0.000 1.160 233 A CA 2.075 53.792 52.037 -0.533 0.000 0.653 233 A CB -1.023 17.423 19.000 -0.924 0.000 0.801 233 A HN 0.855 nan 8.150 nan 0.000 0.455 234 D N -2.735 117.718 120.400 0.088 0.000 2.366 234 D HA 0.244 4.884 4.640 -0.001 0.000 0.205 234 D C 1.000 177.392 176.300 0.153 0.000 1.022 234 D CA 1.045 55.140 54.000 0.158 0.000 0.868 234 D CB -0.052 40.846 40.800 0.164 0.000 0.953 234 D HN 0.497 nan 8.370 nan 0.000 0.514 235 G N -0.242 108.668 108.800 0.184 0.000 4.820 235 G HA2 0.221 4.180 3.960 -0.001 0.000 0.223 235 G HA3 0.221 4.180 3.960 -0.001 0.000 0.223 235 G C 0.739 175.786 174.900 0.245 0.000 1.029 235 G CA -0.075 45.136 45.100 0.186 0.000 1.144 235 G HN 0.359 nan 8.290 nan 0.000 0.618 236 G N 0.090 109.079 108.800 0.316 0.000 3.088 236 G HA2 0.411 4.371 3.960 -0.001 0.000 0.217 236 G HA3 0.411 4.371 3.960 -0.001 0.000 0.217 236 G C 0.531 175.521 174.900 0.150 0.000 1.159 236 G CA -0.102 45.254 45.100 0.426 0.000 0.760 236 G HN 0.426 nan 8.290 nan 0.000 0.550 237 L N 0.947 122.084 121.223 -0.143 0.000 2.397 237 L HA 0.579 4.918 4.340 -0.001 0.000 0.271 237 L C -0.661 175.907 176.870 -0.504 0.000 1.148 237 L CA -0.306 54.130 54.840 -0.674 0.000 0.825 237 L CB 1.222 42.738 42.059 -0.906 0.000 1.117 237 L HN -0.088 nan 8.230 nan 0.000 0.456 238 L N 4.261 125.141 121.223 -0.572 0.000 2.362 238 L HA 0.717 5.056 4.340 -0.001 0.000 0.275 238 L C -0.092 176.566 176.870 -0.352 0.000 0.998 238 L CA 0.223 54.798 54.840 -0.441 0.000 0.820 238 L CB 1.764 43.534 42.059 -0.481 0.000 1.270 238 L HN 0.692 nan 8.230 nan 0.000 0.415 239 S N 0.535 116.097 115.700 -0.229 0.000 2.790 239 S HA 0.875 5.344 4.470 -0.001 0.000 0.292 239 S C -1.119 173.469 174.600 -0.021 0.000 1.197 239 S CA -0.051 58.040 58.200 -0.181 0.000 0.851 239 S CB 1.513 64.590 63.200 -0.205 0.000 1.217 239 S HN 0.707 nan 8.310 nan 0.000 0.526 240 S N -0.009 115.692 115.700 0.002 0.000 2.677 240 S HA 0.536 5.005 4.470 -0.001 0.000 0.304 240 S C 1.103 175.755 174.600 0.087 0.000 1.108 240 S CA -0.054 58.203 58.200 0.097 0.000 0.944 240 S CB 0.788 64.025 63.200 0.061 0.000 1.127 240 S HN 1.461 nan 8.310 nan 0.000 0.511 241 V N -0.330 119.652 119.914 0.113 0.000 2.970 241 V HA 0.085 4.204 4.120 -0.001 0.000 0.260 241 V C 1.764 177.907 176.094 0.083 0.000 1.100 241 V CA 0.989 63.346 62.300 0.096 0.000 1.122 241 V CB -1.323 30.562 31.823 0.104 0.000 0.721 241 V HN 0.791 nan 8.190 nan 0.000 0.483 242 L N -0.071 121.190 121.223 0.064 0.000 2.095 242 L HA -0.014 4.325 4.340 -0.001 0.000 0.204 242 L C 2.425 179.323 176.870 0.048 0.000 1.080 242 L CA 1.728 56.597 54.840 0.048 0.000 0.759 242 L CB -0.596 41.480 42.059 0.030 0.000 0.914 242 L HN 0.286 nan 8.230 nan 0.000 0.439 243 D N 0.189 120.609 120.400 0.034 0.000 2.144 243 D HA -0.118 4.521 4.640 -0.001 0.000 0.200 243 D C 2.344 178.699 176.300 0.091 0.000 0.978 243 D CA 0.993 55.010 54.000 0.029 0.000 0.833 243 D CB -0.022 40.756 40.800 -0.037 0.000 0.961 243 D HN 0.177 nan 8.370 nan 0.000 0.470 244 L N 0.115 121.401 121.223 0.105 0.000 2.275 244 L HA -0.042 4.298 4.340 -0.001 0.000 0.215 244 L C 2.301 179.283 176.870 0.187 0.000 1.119 244 L CA 0.587 55.536 54.840 0.181 0.000 0.790 244 L CB -0.295 41.854 42.059 0.150 0.000 0.919 244 L HN 0.006 nan 8.230 nan 0.000 0.443 245 A N 0.583 123.477 122.820 0.124 0.000 1.898 245 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 245 A C 2.309 179.942 177.584 0.081 0.000 1.181 245 A CA 1.442 53.537 52.037 0.096 0.000 0.620 245 A CB -0.226 18.820 19.000 0.075 0.000 0.819 245 A HN 0.316 nan 8.150 nan 0.000 0.442 246 K N -1.814 118.638 120.400 0.086 0.000 2.148 246 K HA -0.123 4.197 4.320 -0.001 0.000 0.204 246 K C 1.949 178.597 176.600 0.081 0.000 1.050 246 K CA 1.473 57.798 56.287 0.063 0.000 0.942 246 K CB -0.324 32.211 32.500 0.058 0.000 0.724 246 K HN 0.571 nan 8.250 nan 0.000 0.446 247 Y N 1.797 122.094 120.300 -0.005 0.000 2.133 247 Y HA -0.141 4.408 4.550 -0.001 0.000 0.287 247 Y C 1.812 177.701 175.900 -0.018 0.000 1.134 247 Y CA 1.240 59.324 58.100 -0.028 0.000 1.133 247 Y CB -0.284 38.188 38.460 0.020 0.000 0.987 247 Y HN -0.103 nan 8.280 nan 0.000 0.502 248 L N 0.300 121.538 121.223 0.024 0.000 2.131 248 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 248 L C 2.584 179.348 176.870 -0.178 0.000 1.092 248 L CA 1.765 56.535 54.840 -0.117 0.000 0.759 248 L CB -0.534 41.510 42.059 -0.026 0.000 0.903 248 L HN 0.173 nan 8.230 nan 0.000 0.435 249 K N 0.335 120.675 120.400 -0.100 0.000 2.063 249 K HA -0.259 4.060 4.320 -0.001 0.000 0.208 249 K C 2.243 178.748 176.600 -0.158 0.000 1.048 249 K CA 1.619 57.848 56.287 -0.097 0.000 0.928 249 K CB -0.107 32.364 32.500 -0.047 0.000 0.713 249 K HN 0.195 nan 8.250 nan 0.000 0.442 250 M N -0.125 119.335 119.600 -0.235 0.000 2.080 250 M HA -0.237 4.242 4.480 -0.001 0.000 0.260 250 M C 1.584 177.658 176.300 -0.377 0.000 1.068 250 M CA 1.780 56.886 55.300 -0.323 0.000 1.109 250 M CB -0.233 32.090 32.600 -0.462 0.000 1.342 250 M HN 0.165 nan 8.290 nan 0.000 0.405 251 Y N 0.707 120.755 120.300 -0.421 0.000 2.114 251 Y HA -0.217 4.333 4.550 -0.001 0.000 0.284 251 Y C 2.209 177.902 175.900 -0.346 0.000 1.143 251 Y CA 2.160 59.980 58.100 -0.467 0.000 1.135 251 Y CB -0.707 37.211 38.460 -0.904 0.000 0.980 251 Y HN 0.246 nan 8.280 nan 0.000 0.499 252 I N 0.034 120.465 120.570 -0.231 0.000 2.127 252 I HA -0.307 3.862 4.170 -0.001 0.000 0.241 252 I C 1.667 177.779 176.117 -0.008 0.000 1.075 252 I CA 1.816 63.079 61.300 -0.062 0.000 1.334 252 I CB -0.452 37.520 38.000 -0.047 0.000 1.040 252 I HN 0.286 nan 8.210 nan 0.000 0.405 253 E N 0.580 120.753 120.200 -0.045 0.000 2.502 253 E HA -0.011 4.339 4.350 -0.001 0.000 0.194 253 E C -0.006 176.576 176.600 -0.030 0.000 1.062 253 E CA -0.103 56.280 56.400 -0.028 0.000 0.867 253 E CB 0.119 29.797 29.700 -0.037 0.000 0.888 253 E HN 0.205 nan 8.360 nan 0.000 0.510 254 R N 1.375 121.852 120.500 -0.038 0.000 3.416 254 R HA -0.192 4.147 4.340 -0.001 0.000 0.263 254 R C -0.760 175.508 176.300 -0.054 0.000 1.053 254 R CA 0.840 56.922 56.100 -0.031 0.000 0.705 254 R CB -2.278 28.027 30.300 0.008 0.000 1.124 254 R HN 0.314 nan 8.270 nan 0.000 0.444 255 D N 0.448 120.791 120.400 -0.095 0.000 2.417 255 D HA 0.001 4.640 4.640 -0.001 0.000 0.250 255 D C 0.226 176.471 176.300 -0.091 0.000 1.166 255 D CA 0.114 54.061 54.000 -0.089 0.000 0.881 255 D CB 0.675 41.410 40.800 -0.109 0.000 1.164 255 D HN 0.332 nan 8.370 nan 0.000 0.467 256 E N 2.323 122.492 120.200 -0.052 0.000 2.336 256 E HA 0.054 4.403 4.350 -0.001 0.000 0.214 256 E C 0.858 177.434 176.600 -0.039 0.000 1.144 256 E CA -0.186 56.193 56.400 -0.035 0.000 1.294 256 E CB 0.379 30.077 29.700 -0.004 0.000 1.263 256 E HN 0.385 nan 8.360 nan 0.000 0.439 257 S N 0.622 116.286 115.700 -0.060 0.000 2.402 257 S HA -0.093 4.376 4.470 -0.001 0.000 0.229 257 S C 1.657 176.227 174.600 -0.050 0.000 1.021 257 S CA 0.758 58.927 58.200 -0.052 0.000 0.974 257 S CB 0.142 63.306 63.200 -0.060 0.000 0.800 257 S HN 0.341 nan 8.310 nan 0.000 0.484 258 I N 0.305 120.837 120.570 -0.063 0.000 3.300 258 I HA 0.240 4.410 4.170 -0.001 0.000 0.279 258 I C 0.724 176.817 176.117 -0.039 0.000 1.172 258 I CA 0.549 61.818 61.300 -0.052 0.000 1.431 258 I CB -0.823 37.142 38.000 -0.058 0.000 1.240 258 I HN 0.167 nan 8.210 nan 0.000 0.453 259 V N -2.401 117.495 119.914 -0.031 0.000 3.114 259 V HA 0.601 4.720 4.120 -0.001 0.000 0.308 259 V C 0.023 176.160 176.094 0.073 0.000 1.168 259 V CA -0.905 61.401 62.300 0.009 0.000 1.015 259 V CB 1.549 33.371 31.823 -0.001 0.000 1.050 259 V HN 0.062 nan 8.190 nan 0.000 0.433 260 S N 1.485 117.285 115.700 0.167 0.000 2.573 260 S HA 0.140 4.610 4.470 -0.001 0.000 0.277 260 S C 1.294 175.989 174.600 0.157 0.000 1.346 260 S CA 0.216 58.514 58.200 0.164 0.000 1.034 260 S CB 0.823 64.149 63.200 0.210 0.000 0.879 260 S HN 1.074 nan 8.310 nan 0.000 0.528 261 K N 1.651 122.101 120.400 0.083 0.000 2.152 261 K HA -0.184 4.135 4.320 -0.001 0.000 0.206 261 K C 1.010 177.652 176.600 0.069 0.000 1.048 261 K CA 1.636 57.962 56.287 0.065 0.000 0.933 261 K CB -0.198 32.324 32.500 0.036 0.000 0.721 261 K HN 0.368 nan 8.250 nan 0.000 0.447 262 E N 0.656 120.874 120.200 0.029 0.000 2.160 262 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 262 E C 1.591 178.142 176.600 -0.082 0.000 0.991 262 E CA 1.404 57.766 56.400 -0.065 0.000 0.810 262 E CB -0.381 29.213 29.700 -0.177 0.000 0.742 262 E HN 0.491 nan 8.360 nan 0.000 0.466 263 Y N -0.239 120.114 120.300 0.090 0.000 2.337 263 Y HA 0.045 4.594 4.550 -0.001 0.000 0.293 263 Y C 1.974 177.970 175.900 0.160 0.000 1.123 263 Y CA 0.524 58.702 58.100 0.130 0.000 1.201 263 Y CB -0.087 38.440 38.460 0.111 0.000 1.011 263 Y HN 0.026 nan 8.280 nan 0.000 0.545 264 I N 0.018 120.747 120.570 0.265 0.000 2.394 264 I HA -0.257 3.913 4.170 -0.001 0.000 0.251 264 I C 1.760 178.008 176.117 0.217 0.000 1.136 264 I CA 1.426 62.876 61.300 0.250 0.000 1.425 264 I CB -0.271 37.836 38.000 0.178 0.000 1.079 264 I HN 0.342 nan 8.210 nan 0.000 0.425 265 E N 0.848 121.134 120.200 0.143 0.000 2.208 265 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 265 E C 1.959 178.597 176.600 0.063 0.000 0.988 265 E CA 0.664 57.113 56.400 0.081 0.000 0.828 265 E CB -0.047 29.676 29.700 0.037 0.000 0.763 265 E HN 0.485 nan 8.360 nan 0.000 0.478 266 K N 0.533 121.012 120.400 0.132 0.000 2.148 266 K HA -0.026 4.294 4.320 -0.001 0.000 0.204 266 K C 2.090 178.760 176.600 0.118 0.000 1.050 266 K CA 1.043 57.441 56.287 0.186 0.000 0.942 266 K CB -0.032 32.688 32.500 0.366 0.000 0.724 266 K HN 0.127 nan 8.250 nan 0.000 0.446 267 M N 0.430 120.163 119.600 0.222 0.000 2.319 267 M HA -0.106 4.374 4.480 -0.001 0.000 0.265 267 M C 1.013 177.333 176.300 0.034 0.000 1.068 267 M CA 1.417 56.844 55.300 0.210 0.000 1.118 267 M CB 0.109 32.912 32.600 0.338 0.000 1.395 267 M HN 0.072 nan 8.290 nan 0.000 0.435 268 E N -0.393 119.810 120.200 0.005 0.000 2.465 268 E HA 0.065 4.414 4.350 -0.001 0.000 0.191 268 E C -0.172 176.325 176.600 -0.171 0.000 1.053 268 E CA 0.022 56.381 56.400 -0.069 0.000 0.869 268 E CB 0.163 29.856 29.700 -0.011 0.000 0.977 268 E HN 0.256 nan 8.360 nan 0.000 0.483 269 T N 0.895 115.273 114.554 -0.292 0.000 2.817 269 T HA 0.109 4.458 4.350 -0.001 0.000 0.293 269 T C 0.008 174.299 174.700 -0.682 0.000 0.964 269 T CA -0.232 61.563 62.100 -0.508 0.000 1.085 269 T CB 1.551 69.996 68.868 -0.706 0.000 0.921 269 T HN -0.121 nan 8.240 nan 0.000 0.502 270 S N 2.487 117.918 115.700 -0.448 0.000 2.430 270 S HA 0.208 4.677 4.470 -0.001 0.000 0.282 270 S C 0.206 174.625 174.600 -0.303 0.000 1.186 270 S CA -0.506 57.522 58.200 -0.287 0.000 1.060 270 S CB -0.138 62.968 63.200 -0.158 0.000 0.966 270 S HN 0.646 nan 8.310 nan 0.000 0.501 271 Y N 4.003 124.324 120.300 0.035 0.000 2.479 271 Y HA 0.487 5.037 4.550 -0.001 0.000 0.283 271 Y C 0.752 176.722 175.900 0.117 0.000 1.109 271 Y CA -0.107 58.054 58.100 0.101 0.000 1.239 271 Y CB 0.450 39.017 38.460 0.178 0.000 1.108 271 Y HN 0.572 nan 8.280 nan 0.000 0.548 272 I N 0.075 120.791 120.570 0.244 0.000 2.722 272 I HA 0.263 4.432 4.170 -0.001 0.000 0.292 272 I C -1.293 174.816 176.117 -0.013 0.000 1.267 272 I CA -1.118 60.270 61.300 0.147 0.000 1.036 272 I CB 1.230 39.373 38.000 0.239 0.000 1.281 272 I HN -0.327 nan 8.210 nan 0.000 0.423 273 K N 5.173 125.529 120.400 -0.074 0.000 2.258 273 K HA 0.413 4.732 4.320 -0.001 0.000 0.264 273 K C -0.568 175.797 176.600 -0.393 0.000 1.007 273 K CA -0.223 55.958 56.287 -0.177 0.000 0.941 273 K CB 1.384 33.814 32.500 -0.116 0.000 0.966 273 K HN 0.455 nan 8.250 nan 0.000 0.480 274 V N -1.016 118.588 119.914 -0.517 0.000 2.919 274 V HA 0.497 4.617 4.120 -0.001 0.000 0.316 274 V C -1.947 173.814 176.094 -0.556 0.000 1.077 274 V CA -1.677 60.087 62.300 -0.893 0.000 0.977 274 V CB 1.812 32.877 31.823 -1.263 0.000 1.039 274 V HN 0.614 nan 8.190 nan 0.000 0.441 275 P HA 0.142 nan 4.420 nan 0.000 0.255 275 P C -0.393 176.815 177.300 -0.154 0.000 1.357 275 P CA 0.328 63.239 63.100 -0.314 0.000 0.839 275 P CB -0.003 31.553 31.700 -0.240 0.000 1.356 276 W N 1.195 122.429 121.300 -0.110 0.000 2.220 276 W HA 0.364 5.023 4.660 -0.001 0.000 0.380 276 W C 0.038 176.514 176.519 -0.072 0.000 0.682 276 W CA -1.146 56.145 57.345 -0.090 0.000 2.400 276 W CB -0.651 28.742 29.460 -0.111 0.000 1.825 276 W HN 0.100 nan 8.180 nan 0.000 0.687 277 E N 1.187 121.448 120.200 0.101 0.000 2.265 277 E HA 0.037 4.386 4.350 -0.001 0.000 0.272 277 E C 0.899 177.524 176.600 0.042 0.000 1.067 277 E CA 0.068 56.510 56.400 0.069 0.000 0.900 277 E CB 0.862 30.581 29.700 0.031 0.000 1.017 277 E HN 0.007 nan 8.360 nan 0.000 0.431 278 I N 2.988 123.575 120.570 0.030 0.000 3.345 278 I HA -0.047 4.122 4.170 -0.001 0.000 0.258 278 I C 1.250 177.159 176.117 -0.347 0.000 1.134 278 I CA 0.625 61.800 61.300 -0.207 0.000 1.457 278 I CB -0.620 37.169 38.000 -0.351 0.000 1.425 278 I HN 0.484 nan 8.210 nan 0.000 0.461 279 F N 1.439 121.510 119.950 0.201 0.000 2.717 279 F HA 0.541 5.067 4.527 -0.001 0.000 0.295 279 F C 1.049 176.915 175.800 0.111 0.000 1.117 279 F CA 0.248 58.340 58.000 0.153 0.000 1.361 279 F CB 0.184 39.308 39.000 0.206 0.000 1.112 279 F HN 0.198 nan 8.300 nan 0.000 0.594 280 G N -0.695 108.251 108.800 0.243 0.000 3.101 280 G HA2 0.399 4.358 3.960 -0.001 0.000 0.672 280 G HA3 0.399 4.358 3.960 -0.001 0.000 0.672 280 G C 0.340 175.319 174.900 0.132 0.000 1.331 280 G CA -0.578 44.612 45.100 0.150 0.000 0.925 280 G HN 0.841 nan 8.290 nan 0.000 0.596 281 G N 0.813 109.656 108.800 0.071 0.000 2.249 281 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.273 281 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.273 281 G C 0.380 175.291 174.900 0.018 0.000 1.036 281 G CA 1.068 46.189 45.100 0.035 0.000 0.824 281 G HN 1.561 nan 8.290 nan 0.000 0.504 282 E N 0.029 120.240 120.200 0.018 0.000 2.398 282 E HA 0.533 4.883 4.350 -0.001 0.000 0.263 282 E C 0.807 177.331 176.600 -0.128 0.000 1.046 282 E CA 0.346 56.710 56.400 -0.060 0.000 0.908 282 E CB 1.234 30.881 29.700 -0.088 0.000 0.963 282 E HN 0.757 nan 8.360 nan 0.000 0.431 283 G N 0.453 109.160 108.800 -0.154 0.000 3.022 283 G HA2 0.483 4.442 3.960 -0.001 0.000 0.284 283 G HA3 0.483 4.442 3.960 -0.001 0.000 0.284 283 G C -1.859 173.000 174.900 -0.069 0.000 1.375 283 G CA -0.709 44.311 45.100 -0.134 0.000 0.902 283 G HN 0.418 nan 8.290 nan 0.000 0.538 284 Y N -0.596 119.634 120.300 -0.116 0.000 2.425 284 Y HA 0.594 5.144 4.550 -0.001 0.000 0.344 284 Y C 0.672 176.670 175.900 0.164 0.000 0.969 284 Y CA 0.233 58.369 58.100 0.060 0.000 1.052 284 Y CB 2.158 40.727 38.460 0.181 0.000 1.215 284 Y HN 0.783 nan 8.280 nan 0.000 0.451 285 G N 2.219 110.970 108.800 -0.082 0.000 3.441 285 G HA2 0.138 4.098 3.960 -0.001 0.000 0.195 285 G HA3 0.138 4.098 3.960 -0.001 0.000 0.195 285 G C -1.602 173.451 174.900 0.254 0.000 1.633 285 G CA -0.205 44.922 45.100 0.045 0.000 0.895 285 G HN 0.393 nan 8.290 nan 0.000 0.654 286 Y N 0.679 121.133 120.300 0.255 0.000 2.587 286 Y HA 0.513 5.062 4.550 -0.001 0.000 0.328 286 Y C 1.094 177.158 175.900 0.274 0.000 0.980 286 Y CA -0.982 57.299 58.100 0.302 0.000 1.272 286 Y CB 0.976 39.600 38.460 0.273 0.000 1.094 286 Y HN 0.880 nan 8.280 nan 0.000 0.503 287 G N 1.904 111.020 108.800 0.527 0.000 2.168 287 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.263 287 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.263 287 G C -0.482 174.536 174.900 0.197 0.000 0.977 287 G CA 0.002 45.333 45.100 0.384 0.000 0.659 287 G HN 0.380 nan 8.290 nan 0.000 0.533 288 L N -0.115 121.080 121.223 -0.047 0.000 2.388 288 L HA 0.658 4.997 4.340 -0.001 0.000 0.264 288 L C 0.381 177.029 176.870 -0.370 0.000 0.998 288 L CA -1.059 53.746 54.840 -0.058 0.000 0.817 288 L CB 1.822 43.836 42.059 -0.076 0.000 1.338 288 L HN 0.076 nan 8.230 nan 0.000 0.414 289 I N 3.352 123.795 120.570 -0.212 0.000 2.392 289 I HA 0.384 4.553 4.170 -0.001 0.000 0.295 289 I C -0.262 175.676 176.117 -0.299 0.000 0.985 289 I CA -0.638 60.500 61.300 -0.270 0.000 1.221 289 I CB 1.794 39.659 38.000 -0.225 0.000 1.366 289 I HN 0.225 nan 8.210 nan 0.000 0.467 290 I N 6.499 126.876 120.570 -0.321 0.000 2.359 290 I HA 0.244 4.413 4.170 -0.001 0.000 0.294 290 I C -0.792 175.168 176.117 -0.261 0.000 0.987 290 I CA -0.678 60.493 61.300 -0.216 0.000 1.225 290 I CB 0.646 38.555 38.000 -0.152 0.000 1.366 290 I HN 0.446 nan 8.210 nan 0.000 0.466 291 Y N 6.624 126.918 120.300 -0.010 0.000 2.686 291 Y HA 0.311 4.860 4.550 -0.001 0.000 0.331 291 Y C -1.540 174.388 175.900 0.046 0.000 0.996 291 Y CA -1.732 56.411 58.100 0.072 0.000 1.293 291 Y CB 1.124 39.651 38.460 0.113 0.000 1.092 291 Y HN 0.438 nan 8.280 nan 0.000 0.524 292 P HA -0.115 nan 4.420 nan 0.000 0.225 292 P C -0.386 176.974 177.300 0.101 0.000 1.148 292 P CA 1.180 64.333 63.100 0.089 0.000 0.779 292 P CB 0.378 32.106 31.700 0.047 0.000 0.780 293 N N -0.729 118.066 118.700 0.158 0.000 2.644 293 N HA 0.180 4.919 4.740 -0.001 0.000 0.313 293 N C -1.146 174.396 175.510 0.053 0.000 1.863 293 N CA -0.512 52.605 53.050 0.110 0.000 0.918 293 N CB -0.128 38.436 38.487 0.129 0.000 1.320 293 N HN -0.037 nan 8.380 nan 0.000 0.490 294 F N 1.854 121.689 119.950 -0.192 0.000 2.368 294 F HA 0.283 4.809 4.527 -0.001 0.000 0.362 294 F C 0.107 175.674 175.800 -0.388 0.000 1.137 294 F CA -0.782 56.891 58.000 -0.544 0.000 1.161 294 F CB 0.265 38.931 39.000 -0.557 0.000 1.265 294 F HN 0.041 nan 8.300 nan 0.000 0.530 295 L N 5.929 126.651 121.223 -0.836 0.000 3.762 295 L HA -0.179 4.160 4.340 -0.001 0.000 0.460 295 L C 1.229 177.920 176.870 -0.299 0.000 1.255 295 L CA 1.012 55.491 54.840 -0.602 0.000 0.783 295 L CB -1.869 39.683 42.059 -0.844 0.000 1.600 295 L HN 1.028 nan 8.230 nan 0.000 0.862 296 G N -1.602 107.089 108.800 -0.182 0.000 2.168 296 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.257 296 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.257 296 G C 0.362 175.227 174.900 -0.058 0.000 0.997 296 G CA 0.722 45.765 45.100 -0.095 0.000 0.708 296 G HN 0.509 nan 8.290 nan 0.000 0.520 297 E N -0.955 119.221 120.200 -0.040 0.000 2.433 297 E HA 0.466 4.815 4.350 -0.001 0.000 0.273 297 E C -0.504 176.126 176.600 0.050 0.000 0.950 297 E CA -1.043 55.366 56.400 0.014 0.000 0.796 297 E CB 1.291 31.018 29.700 0.045 0.000 1.330 297 E HN 0.211 nan 8.360 nan 0.000 0.455 298 K N 1.815 122.234 120.400 0.031 0.000 2.281 298 K HA 0.315 4.634 4.320 -0.001 0.000 0.272 298 K C -0.802 175.786 176.600 -0.019 0.000 1.048 298 K CA -0.516 55.785 56.287 0.023 0.000 0.898 298 K CB 0.429 32.924 32.500 -0.008 0.000 1.128 298 K HN 0.277 nan 8.250 nan 0.000 0.460 299 L N 4.937 126.159 121.223 -0.002 0.000 2.325 299 L HA 0.435 4.774 4.340 -0.001 0.000 0.279 299 L C -1.333 175.501 176.870 -0.060 0.000 1.054 299 L CA -0.335 54.410 54.840 -0.158 0.000 0.804 299 L CB 1.741 43.491 42.059 -0.515 0.000 1.200 299 L HN 0.377 nan 8.230 nan 0.000 0.436 300 V N 4.698 124.413 119.914 -0.333 0.000 2.531 300 V HA 0.970 5.089 4.120 -0.001 0.000 0.301 300 V C 0.249 176.146 176.094 -0.328 0.000 1.034 300 V CA 0.140 62.204 62.300 -0.394 0.000 0.865 300 V CB 0.879 32.179 31.823 -0.872 0.000 0.995 300 V HN 1.060 nan 8.190 nan 0.000 0.424 301 G N 2.488 111.259 108.800 -0.049 0.000 2.488 301 G HA2 0.621 4.580 3.960 -0.001 0.000 0.301 301 G HA3 0.621 4.580 3.960 -0.001 0.000 0.301 301 G C -2.074 172.812 174.900 -0.025 0.000 1.339 301 G CA -0.404 44.628 45.100 -0.113 0.000 0.803 301 G HN 0.711 nan 8.290 nan 0.000 0.482 302 H N -0.472 118.404 119.070 -0.324 0.000 3.123 302 H HA 0.590 5.145 4.556 -0.001 0.000 0.346 302 H C -0.048 175.219 175.328 -0.102 0.000 1.138 302 H CA 0.172 56.172 56.048 -0.079 0.000 1.273 302 H CB 1.987 31.761 29.762 0.019 0.000 1.926 302 H HN 0.867 nan 8.280 nan 0.000 0.524 303 S N 2.135 117.973 115.700 0.230 0.000 2.707 303 S HA 0.847 5.316 4.470 -0.001 0.000 0.276 303 S C 0.417 175.185 174.600 0.281 0.000 1.179 303 S CA -0.165 58.203 58.200 0.280 0.000 0.992 303 S CB 2.223 65.463 63.200 0.066 0.000 1.030 303 S HN 0.814 nan 8.310 nan 0.000 0.554 304 G N -0.926 107.971 108.800 0.162 0.000 2.742 304 G HA2 0.572 4.532 3.960 -0.001 0.000 0.296 304 G HA3 0.572 4.532 3.960 -0.001 0.000 0.296 304 G C -1.402 173.553 174.900 0.092 0.000 1.436 304 G CA -0.569 44.620 45.100 0.149 0.000 0.928 304 G HN 1.033 nan 8.290 nan 0.000 0.520 305 S N -0.629 115.127 115.700 0.094 0.000 2.563 305 S HA 0.446 4.915 4.470 -0.001 0.000 0.279 305 S C -0.124 174.518 174.600 0.070 0.000 1.155 305 S CA 0.065 58.307 58.200 0.069 0.000 0.928 305 S CB 1.406 64.611 63.200 0.009 0.000 1.107 305 S HN 1.721 nan 8.310 nan 0.000 0.462 306 V N 2.167 122.129 119.914 0.080 0.000 3.078 306 V HA 0.720 4.839 4.120 -0.001 0.000 0.344 306 V C 1.406 177.487 176.094 -0.023 0.000 1.409 306 V CA 0.395 62.707 62.300 0.019 0.000 1.146 306 V CB -0.477 31.351 31.823 0.009 0.000 1.126 306 V HN 1.641 nan 8.190 nan 0.000 0.513 307 G N 2.503 111.297 108.800 -0.010 0.000 4.365 307 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.214 307 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.214 307 G C 0.899 175.770 174.900 -0.049 0.000 1.450 307 G CA 0.738 45.812 45.100 -0.044 0.000 0.937 307 G HN 0.722 nan 8.290 nan 0.000 0.625 308 M N 0.048 119.596 119.600 -0.088 0.000 2.495 308 M HA 0.541 5.020 4.480 -0.001 0.000 0.237 308 M C -0.016 176.101 176.300 -0.305 0.000 1.131 308 M CA 0.375 55.547 55.300 -0.213 0.000 1.032 308 M CB -0.503 31.886 32.600 -0.351 0.000 1.513 308 M HN 0.422 nan 8.290 nan 0.000 0.488 309 Y N 0.639 120.981 120.300 0.070 0.000 2.504 309 Y HA 0.629 5.178 4.550 -0.001 0.000 0.344 309 Y C 0.075 176.017 175.900 0.069 0.000 1.023 309 Y CA -0.809 57.364 58.100 0.123 0.000 1.020 309 Y CB 1.906 40.483 38.460 0.195 0.000 1.282 309 Y HN 0.226 nan 8.280 nan 0.000 0.454 310 T N -0.848 113.828 114.554 0.204 0.000 2.864 310 T HA 0.973 5.323 4.350 -0.001 0.000 0.299 310 T C -0.387 174.347 174.700 0.058 0.000 1.166 310 T CA -0.624 61.532 62.100 0.092 0.000 1.007 310 T CB 2.240 71.114 68.868 0.010 0.000 1.219 310 T HN 1.097 nan 8.240 nan 0.000 0.506 311 G N -0.474 108.359 108.800 0.056 0.000 2.550 311 G HA2 0.616 4.575 3.960 -0.001 0.000 0.293 311 G HA3 0.616 4.575 3.960 -0.001 0.000 0.293 311 G C -2.485 172.511 174.900 0.161 0.000 1.402 311 G CA -0.842 44.297 45.100 0.065 0.000 0.784 311 G HN 1.081 nan 8.290 nan 0.000 0.482 312 Y N -0.666 119.640 120.300 0.009 0.000 2.573 312 Y HA 0.588 5.137 4.550 -0.001 0.000 0.328 312 Y C -1.343 174.598 175.900 0.068 0.000 1.170 312 Y CA -1.121 56.997 58.100 0.030 0.000 1.078 312 Y CB 1.614 40.059 38.460 -0.026 0.000 1.341 312 Y HN 0.912 nan 8.280 nan 0.000 0.459 313 I N 2.277 122.479 120.570 -0.612 0.000 2.619 313 I HA 1.050 5.219 4.170 -0.001 0.000 0.292 313 I C -0.754 175.010 176.117 -0.588 0.000 1.100 313 I CA -0.786 60.324 61.300 -0.317 0.000 1.043 313 I CB 2.290 40.264 38.000 -0.044 0.000 1.239 313 I HN 0.836 nan 8.210 nan 0.000 0.420 314 G N 4.462 113.169 108.800 -0.155 0.000 2.718 314 G HA2 0.720 4.679 3.960 -0.001 0.000 0.295 314 G HA3 0.720 4.679 3.960 -0.001 0.000 0.295 314 G C -1.968 173.011 174.900 0.132 0.000 1.421 314 G CA -0.731 44.335 45.100 -0.056 0.000 0.902 314 G HN 0.942 nan 8.290 nan 0.000 0.501 315 Y N -1.061 119.188 120.300 -0.086 0.000 2.597 315 Y HA 0.776 5.326 4.550 -0.001 0.000 0.340 315 Y C -1.123 174.750 175.900 -0.045 0.000 1.097 315 Y CA -2.075 55.995 58.100 -0.049 0.000 1.037 315 Y CB 1.477 39.916 38.460 -0.036 0.000 1.305 315 Y HN 0.446 nan 8.280 nan 0.000 0.463 316 I N 3.651 124.264 120.570 0.072 0.000 2.502 316 I HA 0.298 4.467 4.170 -0.001 0.000 0.276 316 I C -2.053 174.131 176.117 0.112 0.000 1.057 316 I CA -2.100 59.208 61.300 0.013 0.000 1.163 316 I CB 1.584 39.606 38.000 0.037 0.000 1.288 316 I HN 0.463 nan 8.210 nan 0.000 0.479 317 P HA -0.242 nan 4.420 nan 0.000 0.217 317 P C 1.263 178.624 177.300 0.100 0.000 1.158 317 P CA 1.541 64.754 63.100 0.188 0.000 0.887 317 P CB 0.247 32.049 31.700 0.169 0.000 0.792 318 E N -0.821 119.417 120.200 0.063 0.000 2.204 318 E HA -0.160 4.189 4.350 -0.001 0.000 0.195 318 E C 1.258 177.883 176.600 0.041 0.000 0.990 318 E CA 0.900 57.326 56.400 0.042 0.000 0.821 318 E CB -0.119 29.596 29.700 0.026 0.000 0.750 318 E HN 0.285 nan 8.360 nan 0.000 0.477 319 K N 0.172 120.602 120.400 0.050 0.000 2.358 319 K HA 0.076 4.395 4.320 -0.001 0.000 0.197 319 K C 0.194 176.826 176.600 0.054 0.000 1.025 319 K CA -0.089 56.225 56.287 0.044 0.000 1.104 319 K CB 0.728 33.254 32.500 0.042 0.000 0.855 319 K HN -0.072 nan 8.250 nan 0.000 0.531 320 K N 1.076 121.517 120.400 0.069 0.000 3.016 320 K HA -0.184 4.135 4.320 -0.001 0.000 0.262 320 K C 0.204 176.849 176.600 0.075 0.000 1.043 320 K CA 0.829 57.157 56.287 0.069 0.000 0.761 320 K CB -2.285 30.243 32.500 0.047 0.000 1.230 320 K HN 0.485 nan 8.250 nan 0.000 0.485 321 I N -3.271 117.355 120.570 0.094 0.000 2.530 321 I HA 0.798 4.967 4.170 -0.001 0.000 0.297 321 I C 0.335 176.531 176.117 0.132 0.000 1.011 321 I CA -0.814 60.544 61.300 0.096 0.000 1.107 321 I CB 2.571 40.620 38.000 0.082 0.000 1.285 321 I HN -0.003 nan 8.210 nan 0.000 0.436 322 G N 4.258 113.134 108.800 0.127 0.000 2.696 322 G HA2 0.665 4.624 3.960 -0.001 0.000 0.295 322 G HA3 0.665 4.624 3.960 -0.001 0.000 0.295 322 G C -1.697 173.287 174.900 0.140 0.000 1.398 322 G CA -0.654 44.538 45.100 0.153 0.000 0.920 322 G HN 0.563 nan 8.290 nan 0.000 0.492 323 V N -0.179 119.826 119.914 0.152 0.000 2.841 323 V HA 0.865 4.985 4.120 -0.001 0.000 0.310 323 V C -0.070 176.127 176.094 0.171 0.000 1.090 323 V CA -0.675 61.727 62.300 0.170 0.000 0.930 323 V CB 1.769 33.704 31.823 0.187 0.000 1.014 323 V HN 1.430 nan 8.190 nan 0.000 0.425 324 A N 3.253 126.175 122.820 0.170 0.000 2.371 324 A HA 0.958 5.278 4.320 -0.001 0.000 0.311 324 A C -1.257 176.419 177.584 0.154 0.000 1.068 324 A CA -0.589 51.538 52.037 0.150 0.000 0.744 324 A CB 1.889 20.966 19.000 0.128 0.000 1.239 324 A HN 0.798 nan 8.150 nan 0.000 0.435 325 V N 2.750 122.748 119.914 0.140 0.000 2.760 325 V HA 0.584 4.703 4.120 -0.001 0.000 0.309 325 V C -0.663 175.427 176.094 -0.006 0.000 1.077 325 V CA -0.366 61.989 62.300 0.091 0.000 0.910 325 V CB 1.737 33.633 31.823 0.122 0.000 1.008 325 V HN 0.817 nan 8.190 nan 0.000 0.424 326 L N 3.361 124.491 121.223 -0.155 0.000 2.408 326 L HA 0.729 5.069 4.340 -0.001 0.000 0.268 326 L C -0.646 175.875 176.870 -0.581 0.000 0.986 326 L CA -0.368 54.221 54.840 -0.420 0.000 0.820 326 L CB 2.494 44.140 42.059 -0.689 0.000 1.303 326 L HN 0.740 nan 8.230 nan 0.000 0.411 327 E N 1.948 121.925 120.200 -0.371 0.000 2.314 327 E HA 0.234 4.583 4.350 -0.001 0.000 0.272 327 E C -0.986 175.723 176.600 0.181 0.000 0.884 327 E CA -0.656 55.684 56.400 -0.100 0.000 0.753 327 E CB 1.675 31.367 29.700 -0.013 0.000 1.213 327 E HN 0.668 nan 8.360 nan 0.000 0.432 328 N N 2.303 121.223 118.700 0.367 0.000 2.758 328 N HA 0.100 4.839 4.740 -0.001 0.000 0.293 328 N C -1.197 174.411 175.510 0.162 0.000 1.273 328 N CA -0.120 53.152 53.050 0.370 0.000 1.022 328 N CB 0.370 39.146 38.487 0.482 0.000 1.334 328 N HN 0.386 nan 8.380 nan 0.000 0.519 329 S N -2.222 113.541 115.700 0.106 0.000 2.663 329 S HA 0.285 4.754 4.470 -0.001 0.000 0.264 329 S C -0.727 173.891 174.600 0.031 0.000 1.112 329 S CA -0.634 57.602 58.200 0.058 0.000 0.823 329 S CB 0.590 63.840 63.200 0.082 0.000 1.111 329 S HN 0.002 nan 8.310 nan 0.000 0.476 330 S N -0.533 115.170 115.700 0.005 0.000 2.601 330 S HA 0.399 4.868 4.470 -0.001 0.000 0.244 330 S C 1.456 176.039 174.600 -0.030 0.000 1.001 330 S CA 0.374 58.559 58.200 -0.025 0.000 0.984 330 S CB -0.983 62.195 63.200 -0.037 0.000 0.842 330 S HN 1.156 nan 8.310 nan 0.000 0.474 331 G N 0.849 109.650 108.800 0.002 0.000 2.459 331 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.217 331 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.217 331 G C 0.114 175.054 174.900 0.067 0.000 1.183 331 G CA 0.854 45.968 45.100 0.023 0.000 0.776 331 G HN 0.587 nan 8.290 nan 0.000 0.552 332 Y N 0.880 121.118 120.300 -0.103 0.000 2.391 332 Y HA 0.530 5.079 4.550 -0.001 0.000 0.341 332 Y C -2.465 173.320 175.900 -0.191 0.000 0.965 332 Y CA -3.160 54.862 58.100 -0.130 0.000 1.067 332 Y CB 2.237 40.622 38.460 -0.125 0.000 1.199 332 Y HN -0.096 nan 8.280 nan 0.000 0.450 333 P HA 0.055 nan 4.420 nan 0.000 0.258 333 P C -2.277 174.602 177.300 -0.702 0.000 1.187 333 P CA -0.524 62.014 63.100 -0.936 0.000 0.767 333 P CB 0.624 31.318 31.700 -1.675 0.000 0.770 334 P HA -0.198 nan 4.420 nan 0.000 0.220 334 P C 1.511 178.684 177.300 -0.212 0.000 1.148 334 P CA 1.473 64.477 63.100 -0.160 0.000 0.803 334 P CB -0.115 31.554 31.700 -0.052 0.000 0.782 335 S N -2.017 113.388 115.700 -0.492 0.000 2.382 335 S HA -0.213 4.256 4.470 -0.001 0.000 0.228 335 S C 1.866 176.213 174.600 -0.423 0.000 1.027 335 S CA 1.038 58.698 58.200 -0.900 0.000 0.991 335 S CB -1.669 60.856 63.200 -1.125 0.000 0.823 335 S HN 0.028 nan 8.310 nan 0.000 0.469 336 Y N 1.916 121.911 120.300 -0.509 0.000 2.224 336 Y HA 0.130 4.679 4.550 -0.001 0.000 0.289 336 Y C 2.300 178.365 175.900 0.276 0.000 1.146 336 Y CA -0.285 57.670 58.100 -0.241 0.000 1.182 336 Y CB -0.904 37.349 38.460 -0.345 0.000 0.983 336 Y HN 0.312 nan 8.280 nan 0.000 0.524 337 I N -0.596 120.214 120.570 0.400 0.000 2.193 337 I HA -0.245 3.925 4.170 -0.001 0.000 0.240 337 I C 2.595 178.914 176.117 0.337 0.000 1.084 337 I CA 1.088 62.678 61.300 0.482 0.000 1.365 337 I CB -0.723 37.458 38.000 0.302 0.000 1.064 337 I HN 0.063 nan 8.210 nan 0.000 0.410 338 A N 0.901 123.835 122.820 0.190 0.000 1.948 338 A HA -0.238 4.081 4.320 -0.001 0.000 0.220 338 A C 2.336 180.020 177.584 0.166 0.000 1.177 338 A CA 1.856 54.002 52.037 0.181 0.000 0.636 338 A CB -0.623 18.507 19.000 0.217 0.000 0.815 338 A HN 0.385 nan 8.150 nan 0.000 0.449 339 M N -2.803 116.886 119.600 0.148 0.000 2.319 339 M HA -0.047 4.432 4.480 -0.001 0.000 0.265 339 M C 2.139 178.628 176.300 0.316 0.000 1.068 339 M CA 1.240 56.684 55.300 0.240 0.000 1.118 339 M CB -0.333 32.494 32.600 0.379 0.000 1.395 339 M HN 0.590 nan 8.290 nan 0.000 0.435 340 Y N 1.125 121.532 120.300 0.178 0.000 2.114 340 Y HA -0.246 4.304 4.550 -0.001 0.000 0.284 340 Y C 2.525 178.431 175.900 0.010 0.000 1.143 340 Y CA 1.964 60.066 58.100 0.003 0.000 1.135 340 Y CB -0.248 38.118 38.460 -0.157 0.000 0.980 340 Y HN 0.174 nan 8.280 nan 0.000 0.499 341 A N 0.147 123.139 122.820 0.286 0.000 1.908 341 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 341 A C 2.252 179.897 177.584 0.101 0.000 1.181 341 A CA 1.934 54.077 52.037 0.177 0.000 0.627 341 A CB -1.215 17.894 19.000 0.181 0.000 0.818 341 A HN 0.563 nan 8.150 nan 0.000 0.445 342 L N -0.797 120.506 121.223 0.133 0.000 2.042 342 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 342 L C 3.127 180.060 176.870 0.104 0.000 1.076 342 L CA 1.135 56.058 54.840 0.138 0.000 0.749 342 L CB -0.586 41.580 42.059 0.178 0.000 0.893 342 L HN 0.452 nan 8.230 nan 0.000 0.432 343 A N 0.224 123.079 122.820 0.059 0.000 1.883 343 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 343 A C 2.252 179.761 177.584 -0.125 0.000 1.186 343 A CA 1.602 53.579 52.037 -0.101 0.000 0.624 343 A CB -0.804 18.059 19.000 -0.228 0.000 0.822 343 A HN 0.360 nan 8.150 nan 0.000 0.444 344 L N -0.777 120.368 121.223 -0.130 0.000 2.012 344 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 344 L C 2.585 179.423 176.870 -0.054 0.000 1.073 344 L CA 1.351 56.128 54.840 -0.104 0.000 0.748 344 L CB -0.675 41.342 42.059 -0.069 0.000 0.891 344 L HN 0.373 nan 8.230 nan 0.000 0.431 345 L N -0.513 120.698 121.223 -0.020 0.000 2.131 345 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 345 L C 2.277 179.141 176.870 -0.009 0.000 1.092 345 L CA 1.011 55.850 54.840 -0.001 0.000 0.759 345 L CB -0.329 41.748 42.059 0.031 0.000 0.903 345 L HN 0.297 nan 8.230 nan 0.000 0.435 346 L N -0.477 120.733 121.223 -0.023 0.000 2.610 346 L HA 0.090 4.429 4.340 -0.001 0.000 0.232 346 L C 1.425 178.258 176.870 -0.062 0.000 1.149 346 L CA 0.548 55.364 54.840 -0.040 0.000 0.872 346 L CB -0.503 41.519 42.059 -0.063 0.000 0.992 346 L HN 0.497 nan 8.230 nan 0.000 0.447 347 G N 0.099 108.860 108.800 -0.066 0.000 2.137 347 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.237 347 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.237 347 G C 0.126 174.969 174.900 -0.094 0.000 1.002 347 G CA -0.121 44.937 45.100 -0.069 0.000 0.702 347 G HN 0.189 nan 8.290 nan 0.000 0.515 348 K N 0.063 120.388 120.400 -0.125 0.000 2.203 348 K HA 0.367 4.686 4.320 -0.001 0.000 0.251 348 K C -0.422 176.064 176.600 -0.190 0.000 0.944 348 K CA -1.099 55.093 56.287 -0.158 0.000 0.829 348 K CB 1.296 33.677 32.500 -0.198 0.000 1.125 348 K HN 0.116 nan 8.250 nan 0.000 0.430 349 N N 4.204 122.794 118.700 -0.183 0.000 2.402 349 N HA 0.068 4.807 4.740 -0.001 0.000 0.252 349 N C -1.677 173.668 175.510 -0.275 0.000 1.118 349 N CA -1.710 51.215 53.050 -0.207 0.000 0.945 349 N CB 0.861 39.260 38.487 -0.147 0.000 1.147 349 N HN 0.217 nan 8.380 nan 0.000 0.495 350 P HA -0.077 nan 4.420 nan 0.000 0.228 350 P C 0.341 177.413 177.300 -0.381 0.000 1.151 350 P CA 0.912 63.677 63.100 -0.559 0.000 0.770 350 P CB 0.603 31.585 31.700 -1.197 0.000 0.786 351 E N 0.223 120.274 120.200 -0.248 0.000 2.371 351 E HA -0.014 4.336 4.350 -0.001 0.000 0.194 351 E C 1.551 178.154 176.600 0.005 0.000 1.012 351 E CA 0.744 57.099 56.400 -0.076 0.000 0.860 351 E CB 0.123 29.801 29.700 -0.036 0.000 0.811 351 E HN 0.439 nan 8.360 nan 0.000 0.502 352 K N -0.138 120.226 120.400 -0.060 0.000 2.425 352 K HA 0.097 4.416 4.320 -0.001 0.000 0.201 352 K C 1.494 178.079 176.600 -0.025 0.000 1.128 352 K CA 0.048 56.279 56.287 -0.094 0.000 1.000 352 K CB 0.811 33.226 32.500 -0.142 0.000 0.961 352 K HN -0.101 nan 8.250 nan 0.000 0.555 353 E N 0.558 120.731 120.200 -0.045 0.000 2.251 353 E HA 0.101 4.450 4.350 -0.001 0.000 0.194 353 E C 0.287 176.858 176.600 -0.049 0.000 0.964 353 E CA 0.356 56.718 56.400 -0.063 0.000 0.868 353 E CB 0.581 30.166 29.700 -0.193 0.000 0.828 353 E HN 0.178 nan 8.360 nan 0.000 0.481 354 L N 2.974 124.074 121.223 -0.205 0.000 2.259 354 L HA 0.189 4.528 4.340 -0.001 0.000 0.288 354 L C -1.726 174.558 176.870 -0.976 0.000 1.051 354 L CA -1.678 52.815 54.840 -0.579 0.000 0.824 354 L CB 1.091 42.620 42.059 -0.883 0.000 1.206 354 L HN -0.192 nan 8.230 nan 0.000 0.429 355 P HA -0.244 nan 4.420 nan 0.000 0.215 355 P C 1.465 178.131 177.300 -1.057 0.000 1.163 355 P CA 1.603 63.974 63.100 -1.215 0.000 0.894 355 P CB 0.021 31.387 31.700 -0.557 0.000 0.791 356 F N -2.199 117.401 119.950 -0.584 0.000 2.411 356 F HA -0.086 4.440 4.527 -0.001 0.000 0.299 356 F C 1.800 177.366 175.800 -0.390 0.000 1.077 356 F CA 0.826 58.504 58.000 -0.537 0.000 1.439 356 F CB -1.612 36.831 39.000 -0.929 0.000 1.085 356 F HN -0.069 nan 8.300 nan 0.000 0.564 357 I N -0.441 119.754 120.570 -0.625 0.000 2.685 357 I HA -0.112 4.057 4.170 -0.001 0.000 0.251 357 I C 2.459 178.508 176.117 -0.114 0.000 1.102 357 I CA 0.546 61.719 61.300 -0.211 0.000 1.442 357 I CB -0.459 37.425 38.000 -0.194 0.000 1.194 357 I HN 0.190 nan 8.210 nan 0.000 0.448 358 Y N 0.616 120.836 120.300 -0.134 0.000 2.263 358 Y HA 0.001 4.551 4.550 -0.001 0.000 0.292 358 Y C 2.520 178.385 175.900 -0.058 0.000 1.130 358 Y CA 0.647 58.700 58.100 -0.079 0.000 1.179 358 Y CB -0.858 37.544 38.460 -0.095 0.000 0.998 358 Y HN -0.096 nan 8.280 nan 0.000 0.532 359 R N 1.160 121.550 120.500 -0.184 0.000 2.127 359 R HA -0.219 4.121 4.340 -0.001 0.000 0.238 359 R C 2.306 178.592 176.300 -0.024 0.000 1.134 359 R CA 1.854 57.913 56.100 -0.067 0.000 0.975 359 R CB -0.264 29.911 30.300 -0.209 0.000 0.865 359 R HN 0.659 nan 8.270 nan 0.000 0.447 360 E N 0.078 120.267 120.200 -0.018 0.000 2.158 360 E HA -0.198 4.151 4.350 -0.001 0.000 0.191 360 E C 2.033 178.656 176.600 0.040 0.000 0.982 360 E CA 0.557 56.976 56.400 0.031 0.000 0.823 360 E CB 0.024 29.777 29.700 0.089 0.000 0.766 360 E HN 0.294 nan 8.360 nan 0.000 0.468 361 R N 0.599 121.134 120.500 0.057 0.000 2.062 361 R HA -0.080 4.259 4.340 -0.001 0.000 0.231 361 R C 2.427 178.749 176.300 0.037 0.000 1.136 361 R CA 1.439 57.573 56.100 0.057 0.000 0.948 361 R CB -0.262 30.087 30.300 0.081 0.000 0.845 361 R HN 0.197 nan 8.270 nan 0.000 0.430 362 I N 1.014 121.612 120.570 0.046 0.000 2.208 362 I HA -0.306 3.864 4.170 -0.001 0.000 0.245 362 I C 2.195 178.293 176.117 -0.031 0.000 1.097 362 I CA 1.210 62.522 61.300 0.019 0.000 1.363 362 I CB -0.188 37.836 38.000 0.041 0.000 1.051 362 I HN 0.269 nan 8.210 nan 0.000 0.413 363 L N 0.319 121.517 121.223 -0.041 0.000 2.141 363 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 363 L C 2.507 179.326 176.870 -0.084 0.000 1.094 363 L CA 1.301 56.085 54.840 -0.093 0.000 0.763 363 L CB -0.484 41.529 42.059 -0.076 0.000 0.908 363 L HN 0.170 nan 8.230 nan 0.000 0.437 364 K N 0.281 120.660 120.400 -0.036 0.000 2.103 364 K HA -0.195 4.124 4.320 -0.001 0.000 0.207 364 K C 1.968 178.553 176.600 -0.024 0.000 1.048 364 K CA 1.264 57.538 56.287 -0.021 0.000 0.930 364 K CB -0.050 32.450 32.500 -0.001 0.000 0.716 364 K HN 0.254 nan 8.250 nan 0.000 0.444 365 K N 0.350 120.733 120.400 -0.028 0.000 2.442 365 K HA -0.086 4.233 4.320 -0.001 0.000 0.198 365 K C 1.512 178.103 176.600 -0.016 0.000 1.044 365 K CA 0.688 56.966 56.287 -0.014 0.000 0.948 365 K CB 0.182 32.680 32.500 -0.003 0.000 0.762 365 K HN -0.019 nan 8.250 nan 0.000 0.472 366 V N 1.238 121.104 119.914 -0.081 0.000 3.650 366 V HA -0.019 4.101 4.120 -0.001 0.000 0.271 366 V C 0.490 176.619 176.094 0.060 0.000 1.281 366 V CA 0.396 62.633 62.300 -0.105 0.000 1.120 366 V CB -0.067 31.389 31.823 -0.611 0.000 0.856 366 V HN 0.234 nan 8.190 nan 0.000 0.443 367 E N 0.177 120.398 120.200 0.034 0.000 2.390 367 E HA 0.498 4.847 4.350 -0.001 0.000 0.261 367 E C 0.526 177.207 176.600 0.135 0.000 1.076 367 E CA 0.740 57.194 56.400 0.091 0.000 0.905 367 E CB 1.117 30.841 29.700 0.040 0.000 0.984 367 E HN 0.381 nan 8.360 nan 0.000 0.427 368 G N 1.282 110.186 108.800 0.175 0.000 2.325 368 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.285 368 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.285 368 G C -1.336 173.689 174.900 0.209 0.000 1.303 368 G CA -0.973 44.200 45.100 0.121 0.000 0.970 368 G HN 0.442 nan 8.290 nan 0.000 0.490 369 R N -0.328 120.232 120.500 0.101 0.000 2.407 369 R HA 0.666 5.005 4.340 -0.001 0.000 0.303 369 R C -1.143 175.216 176.300 0.099 0.000 0.981 369 R CA -0.607 55.596 56.100 0.172 0.000 0.905 369 R CB 0.855 31.210 30.300 0.092 0.000 1.099 369 R HN 0.532 nan 8.270 nan 0.000 0.459 370 Y N 3.228 123.603 120.300 0.125 0.000 2.468 370 Y HA 0.459 5.009 4.550 -0.001 0.000 0.342 370 Y C 0.230 176.205 175.900 0.125 0.000 1.021 370 Y CA -1.100 57.068 58.100 0.114 0.000 1.079 370 Y CB 2.153 40.671 38.460 0.097 0.000 1.226 370 Y HN 0.190 nan 8.280 nan 0.000 0.460 371 M N 1.980 121.706 119.600 0.210 0.000 2.395 371 M HA 0.426 4.905 4.480 -0.001 0.000 0.307 371 M C 0.215 176.606 176.300 0.151 0.000 1.091 371 M CA -0.653 54.745 55.300 0.163 0.000 0.919 371 M CB 1.609 34.264 32.600 0.090 0.000 1.662 371 M HN 0.825 nan 8.290 nan 0.000 0.440 372 G N 0.830 109.724 108.800 0.156 0.000 2.516 372 G HA2 0.209 4.168 3.960 -0.001 0.000 0.276 372 G HA3 0.209 4.168 3.960 -0.001 0.000 0.276 372 G C -0.933 174.076 174.900 0.182 0.000 1.390 372 G CA -0.281 44.919 45.100 0.166 0.000 1.050 372 G HN 0.693 nan 8.290 nan 0.000 0.519 373 Y N 0.650 121.004 120.300 0.090 0.000 2.805 373 Y HA 0.006 4.555 4.550 -0.001 0.000 0.331 373 Y C 1.475 177.413 175.900 0.064 0.000 1.241 373 Y CA 0.784 58.928 58.100 0.072 0.000 1.546 373 Y CB 0.032 38.534 38.460 0.071 0.000 1.248 373 Y HN 0.660 nan 8.280 nan 0.000 0.559 374 K N 4.464 124.563 120.400 -0.502 0.000 3.003 374 K HA -0.256 4.063 4.320 -0.001 0.000 0.257 374 K C 0.848 177.355 176.600 -0.156 0.000 0.958 374 K CA 0.840 56.870 56.287 -0.429 0.000 0.707 374 K CB -1.850 30.233 32.500 -0.694 0.000 1.279 374 K HN 1.300 nan 8.250 nan 0.000 0.479 375 G N -0.444 108.327 108.800 -0.049 0.000 2.198 375 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.260 375 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.260 375 G C 0.891 175.821 174.900 0.050 0.000 1.025 375 G CA 1.238 46.347 45.100 0.015 0.000 0.769 375 G HN 0.620 nan 8.290 nan 0.000 0.507 376 T N -1.306 113.299 114.554 0.084 0.000 2.643 376 T HA 0.177 4.527 4.350 -0.001 0.000 0.264 376 T C 1.572 176.339 174.700 0.112 0.000 1.045 376 T CA 1.504 63.671 62.100 0.111 0.000 1.155 376 T CB -0.192 68.775 68.868 0.165 0.000 0.863 376 T HN 1.440 nan 8.240 nan 0.000 0.420 377 I N -1.214 119.441 120.570 0.141 0.000 2.562 377 I HA 0.849 5.018 4.170 -0.001 0.000 0.301 377 I C -0.959 175.287 176.117 0.216 0.000 1.003 377 I CA -1.614 59.781 61.300 0.158 0.000 1.127 377 I CB 2.011 40.126 38.000 0.193 0.000 1.304 377 I HN -0.152 nan 8.210 nan 0.000 0.446 378 K N 4.151 124.651 120.400 0.167 0.000 2.316 378 K HA 0.748 5.068 4.320 -0.001 0.000 0.251 378 K C -1.637 175.051 176.600 0.147 0.000 0.934 378 K CA -0.201 56.209 56.287 0.206 0.000 0.802 378 K CB 2.318 34.874 32.500 0.093 0.000 1.171 378 K HN 0.543 nan 8.250 nan 0.000 0.426 379 F N 0.086 120.065 119.950 0.048 0.000 2.626 379 F HA 0.403 4.929 4.527 -0.001 0.000 0.311 379 F C -0.455 175.401 175.800 0.094 0.000 1.088 379 F CA -0.872 57.140 58.000 0.019 0.000 0.949 379 F CB 2.484 41.467 39.000 -0.028 0.000 1.322 379 F HN 0.379 nan 8.300 nan 0.000 0.461 380 E N 1.281 121.618 120.200 0.230 0.000 2.256 380 E HA 0.650 4.999 4.350 -0.001 0.000 0.268 380 E C -2.005 174.698 176.600 0.172 0.000 0.877 380 E CA -0.651 55.872 56.400 0.204 0.000 0.757 380 E CB 2.175 31.936 29.700 0.102 0.000 1.183 380 E HN 0.386 nan 8.360 nan 0.000 0.418 381 V N 4.657 124.699 119.914 0.214 0.000 2.435 381 V HA 0.477 4.596 4.120 -0.001 0.000 0.290 381 V C -0.425 175.741 176.094 0.120 0.000 1.030 381 V CA -0.599 61.784 62.300 0.139 0.000 0.881 381 V CB 1.516 33.412 31.823 0.121 0.000 0.983 381 V HN 0.634 nan 8.190 nan 0.000 0.445 382 K N 3.518 123.979 120.400 0.103 0.000 2.468 382 K HA 0.684 5.003 4.320 -0.001 0.000 0.252 382 K C -1.591 175.081 176.600 0.120 0.000 0.932 382 K CA -0.774 55.566 56.287 0.089 0.000 0.794 382 K CB 2.854 35.392 32.500 0.063 0.000 1.241 382 K HN 0.382 nan 8.250 nan 0.000 0.428 383 V N 2.108 122.068 119.914 0.076 0.000 2.394 383 V HA 0.157 4.276 4.120 -0.001 0.000 0.282 383 V C -0.490 175.664 176.094 0.101 0.000 1.031 383 V CA -0.499 61.848 62.300 0.079 0.000 0.881 383 V CB 1.372 33.200 31.823 0.008 0.000 0.982 383 V HN 0.702 nan 8.190 nan 0.000 0.451 384 D N 3.898 124.400 120.400 0.170 0.000 2.464 384 D HA 0.511 5.150 4.640 -0.001 0.000 0.243 384 D C 0.787 177.149 176.300 0.103 0.000 1.104 384 D CA 0.934 55.016 54.000 0.137 0.000 0.883 384 D CB 1.211 42.123 40.800 0.187 0.000 1.050 384 D HN 0.751 nan 8.370 nan 0.000 0.524 385 G N 5.218 114.054 108.800 0.060 0.000 2.687 385 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.303 385 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.303 385 G C 0.534 175.442 174.900 0.013 0.000 1.209 385 G CA 0.726 45.850 45.100 0.040 0.000 0.968 385 G HN 0.578 nan 8.290 nan 0.000 0.549 386 D N 0.172 120.557 120.400 -0.024 0.000 2.431 386 D HA 0.450 5.089 4.640 -0.001 0.000 0.213 386 D C 0.534 176.753 176.300 -0.134 0.000 1.130 386 D CA 0.293 54.244 54.000 -0.081 0.000 0.834 386 D CB 0.698 41.430 40.800 -0.113 0.000 0.985 386 D HN 0.620 nan 8.370 nan 0.000 0.504 387 V N 0.757 120.614 119.914 -0.095 0.000 2.581 387 V HA 0.435 4.554 4.120 -0.001 0.000 0.303 387 V C -0.051 175.961 176.094 -0.136 0.000 1.041 387 V CA -1.112 61.098 62.300 -0.151 0.000 0.907 387 V CB 2.388 34.098 31.823 -0.189 0.000 0.994 387 V HN -0.085 nan 8.190 nan 0.000 0.442 388 V N 4.445 124.247 119.914 -0.187 0.000 2.350 388 V HA 0.395 4.514 4.120 -0.001 0.000 0.276 388 V C -0.938 175.035 176.094 -0.201 0.000 1.028 388 V CA -0.606 61.616 62.300 -0.130 0.000 0.860 388 V CB 0.798 32.550 31.823 -0.119 0.000 0.990 388 V HN 0.721 nan 8.190 nan 0.000 0.453 389 Y N 4.823 125.109 120.300 -0.022 0.000 2.335 389 Y HA 0.554 5.103 4.550 -0.001 0.000 0.339 389 Y C -0.073 175.802 175.900 -0.041 0.000 0.987 389 Y CA -0.608 57.475 58.100 -0.029 0.000 1.140 389 Y CB 1.680 40.130 38.460 -0.017 0.000 1.173 389 Y HN 0.526 nan 8.280 nan 0.000 0.486 390 L N 6.105 127.359 121.223 0.051 0.000 2.277 390 L HA 0.502 4.841 4.340 -0.001 0.000 0.284 390 L C -0.477 176.388 176.870 -0.008 0.000 1.028 390 L CA -0.540 54.299 54.840 -0.001 0.000 0.835 390 L CB 0.459 42.426 42.059 -0.154 0.000 1.215 390 L HN 0.670 nan 8.230 nan 0.000 0.425 391 R N 4.546 125.037 120.500 -0.015 0.000 2.562 391 R HA 0.867 5.206 4.340 -0.001 0.000 0.298 391 R C -1.143 174.934 176.300 -0.372 0.000 0.961 391 R CA -0.530 55.457 56.100 -0.189 0.000 0.881 391 R CB 1.602 31.836 30.300 -0.110 0.000 1.159 391 R HN 0.742 nan 8.270 nan 0.000 0.450 392 A N 4.722 127.076 122.820 -0.777 0.000 2.320 392 A HA 0.379 4.698 4.320 -0.001 0.000 0.287 392 A C -0.762 176.525 177.584 -0.494 0.000 1.181 392 A CA -0.658 50.726 52.037 -1.089 0.000 0.831 392 A CB 0.496 18.770 19.000 -1.210 0.000 1.102 392 A HN 0.559 nan 8.150 nan 0.000 0.513 393 L N 2.271 123.264 121.223 -0.382 0.000 2.360 393 L HA 0.597 4.936 4.340 -0.001 0.000 0.276 393 L C 0.845 177.667 176.870 -0.081 0.000 1.121 393 L CA 1.147 55.893 54.840 -0.156 0.000 0.845 393 L CB 0.798 42.811 42.059 -0.077 0.000 1.143 393 L HN 0.981 nan 8.230 nan 0.000 0.452 394 G N 3.088 111.872 108.800 -0.027 0.000 2.270 394 G HA2 0.172 4.132 3.960 -0.001 0.000 0.295 394 G HA3 0.172 4.132 3.960 -0.001 0.000 0.295 394 G C 0.102 175.006 174.900 0.007 0.000 1.732 394 G CA -0.837 44.285 45.100 0.037 0.000 0.909 394 G HN 0.475 nan 8.290 nan 0.000 0.730 395 R N 1.243 121.729 120.500 -0.024 0.000 2.093 395 R HA 0.143 4.482 4.340 -0.001 0.000 0.224 395 R C 2.876 179.085 176.300 -0.153 0.000 1.101 395 R CA 1.504 57.563 56.100 -0.068 0.000 0.979 395 R CB 0.050 30.313 30.300 -0.061 0.000 0.877 395 R HN 0.592 nan 8.270 nan 0.000 0.441 396 A N 0.855 123.521 122.820 -0.258 0.000 1.930 396 A HA 0.013 4.333 4.320 -0.001 0.000 0.217 396 A C 0.372 177.399 177.584 -0.928 0.000 1.175 396 A CA 0.965 52.602 52.037 -0.667 0.000 0.627 396 A CB -0.022 18.419 19.000 -0.933 0.000 0.815 396 A HN 0.143 nan 8.150 nan 0.000 0.443 397 F N -2.815 117.142 119.950 0.011 0.000 2.603 397 F HA 0.654 5.180 4.527 -0.001 0.000 0.317 397 F C 0.116 175.932 175.800 0.028 0.000 1.066 397 F CA -0.556 57.463 58.000 0.031 0.000 0.941 397 F CB 2.211 41.239 39.000 0.045 0.000 1.291 397 F HN -0.236 nan 8.300 nan 0.000 0.472 398 T N 1.818 116.519 114.554 0.244 0.000 4.307 398 T HA 0.268 4.617 4.350 -0.001 0.000 0.313 398 T C -1.952 172.834 174.700 0.143 0.000 0.710 398 T CA -0.589 61.581 62.100 0.116 0.000 0.920 398 T CB -0.433 68.442 68.868 0.013 0.000 1.155 398 T HN 0.590 nan 8.240 nan 0.000 0.468 399 Y N 1.224 121.538 120.300 0.023 0.000 2.361 399 Y HA 0.854 5.403 4.550 -0.001 0.000 0.332 399 Y C -0.046 175.885 175.900 0.052 0.000 1.101 399 Y CA -1.081 57.048 58.100 0.049 0.000 1.137 399 Y CB 1.179 39.683 38.460 0.073 0.000 1.207 399 Y HN 0.295 nan 8.280 nan 0.000 0.463 400 T N 5.571 120.165 114.554 0.067 0.000 2.792 400 T HA 0.549 4.898 4.350 -0.001 0.000 0.280 400 T C -0.482 174.294 174.700 0.127 0.000 0.990 400 T CA -0.507 61.614 62.100 0.035 0.000 0.960 400 T CB 0.510 69.425 68.868 0.077 0.000 0.939 400 T HN 0.620 nan 8.240 nan 0.000 0.439 401 I N 6.225 126.841 120.570 0.077 0.000 2.339 401 I HA 0.328 4.497 4.170 -0.001 0.000 0.290 401 I C -2.082 173.994 176.117 -0.068 0.000 0.994 401 I CA -2.632 58.692 61.300 0.040 0.000 1.191 401 I CB 2.129 40.123 38.000 -0.010 0.000 1.343 401 I HN 0.309 nan 8.210 nan 0.000 0.458 402 P HA 0.280 nan 4.420 nan 0.000 0.287 402 P C -1.100 175.972 177.300 -0.381 0.000 1.294 402 P CA -0.168 62.715 63.100 -0.362 0.000 0.776 402 P CB 0.953 32.481 31.700 -0.286 0.000 0.889 403 L N 4.635 125.652 121.223 -0.343 0.000 2.313 403 L HA 0.469 4.808 4.340 -0.001 0.000 0.283 403 L C -0.076 176.750 176.870 -0.074 0.000 1.013 403 L CA -0.868 53.817 54.840 -0.259 0.000 0.816 403 L CB 0.974 42.925 42.059 -0.179 0.000 1.236 403 L HN 0.223 nan 8.230 nan 0.000 0.419 404 F N 3.279 122.891 119.950 -0.563 0.000 2.388 404 F HA 0.426 4.953 4.527 -0.001 0.000 0.358 404 F C -2.009 173.548 175.800 -0.404 0.000 1.122 404 F CA -3.466 54.191 58.000 -0.572 0.000 1.056 404 F CB 1.115 39.561 39.000 -0.923 0.000 1.155 404 F HN 0.171 nan 8.300 nan 0.000 0.461 405 P HA 0.069 nan 4.420 nan 0.000 0.267 405 P C 0.502 177.883 177.300 0.136 0.000 1.209 405 P CA 0.384 63.499 63.100 0.025 0.000 0.763 405 P CB 1.136 32.819 31.700 -0.028 0.000 0.816 406 E N 2.635 122.972 120.200 0.229 0.000 2.182 406 E HA 0.065 4.414 4.350 -0.001 0.000 0.195 406 E C -0.333 176.369 176.600 0.170 0.000 0.933 406 E CA 0.376 56.952 56.400 0.293 0.000 0.940 406 E CB 0.418 30.388 29.700 0.449 0.000 0.945 406 E HN 0.109 nan 8.360 nan 0.000 0.477 407 V N 2.517 122.509 119.914 0.131 0.000 2.394 407 V HA 0.326 4.445 4.120 -0.001 0.000 0.282 407 V C -0.524 175.583 176.094 0.022 0.000 1.031 407 V CA -0.474 61.886 62.300 0.100 0.000 0.881 407 V CB 1.378 33.308 31.823 0.178 0.000 0.982 407 V HN 0.224 nan 8.190 nan 0.000 0.451 408 L N 5.822 127.078 121.223 0.054 0.000 2.372 408 L HA 0.637 4.976 4.340 -0.001 0.000 0.273 408 L C -0.257 176.646 176.870 0.056 0.000 0.989 408 L CA 0.370 55.229 54.840 0.032 0.000 0.841 408 L CB 1.185 43.279 42.059 0.058 0.000 1.225 408 L HN 0.746 nan 8.230 nan 0.000 0.414 409 E N 2.564 122.799 120.200 0.059 0.000 2.423 409 E HA 0.306 4.655 4.350 -0.001 0.000 0.269 409 E C -0.229 176.401 176.600 0.051 0.000 0.948 409 E CA -0.822 55.618 56.400 0.067 0.000 0.802 409 E CB 1.344 31.131 29.700 0.144 0.000 1.339 409 E HN 0.409 nan 8.360 nan 0.000 0.445 410 E N 1.088 121.306 120.200 0.029 0.000 2.160 410 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 410 E C 0.647 177.284 176.600 0.062 0.000 0.991 410 E CA 1.484 57.900 56.400 0.027 0.000 0.810 410 E CB 0.057 29.760 29.700 0.005 0.000 0.742 410 E HN 0.504 nan 8.360 nan 0.000 0.466 411 D N -1.972 118.492 120.400 0.106 0.000 2.513 411 D HA 0.023 4.662 4.640 -0.001 0.000 0.222 411 D C -0.286 176.164 176.300 0.250 0.000 1.210 411 D CA -0.415 53.675 54.000 0.151 0.000 0.825 411 D CB -0.290 40.593 40.800 0.139 0.000 1.037 411 D HN -0.019 nan 8.370 nan 0.000 0.506 412 F N 0.949 120.906 119.950 0.012 0.000 2.651 412 F HA 0.468 4.994 4.527 -0.001 0.000 0.329 412 F C -2.209 173.579 175.800 -0.019 0.000 1.186 412 F CA -0.961 57.014 58.000 -0.042 0.000 1.046 412 F CB 1.244 40.206 39.000 -0.063 0.000 1.296 412 F HN -0.206 nan 8.300 nan 0.000 0.497 413 I N 6.294 126.459 120.570 -0.674 0.000 2.418 413 I HA 0.385 4.554 4.170 -0.001 0.000 0.287 413 I C -0.969 174.739 176.117 -0.681 0.000 1.008 413 I CA -0.804 60.191 61.300 -0.509 0.000 1.104 413 I CB 2.016 39.900 38.000 -0.193 0.000 1.264 413 I HN 0.522 nan 8.210 nan 0.000 0.438 414 K N 6.465 126.529 120.400 -0.561 0.000 2.339 414 K HA 0.623 4.943 4.320 -0.001 0.000 0.264 414 K C -1.337 175.316 176.600 0.089 0.000 0.986 414 K CA -0.280 55.855 56.287 -0.254 0.000 0.866 414 K CB 1.330 33.758 32.500 -0.121 0.000 1.103 414 K HN 0.698 nan 8.250 nan 0.000 0.441 415 C N 2.928 122.329 119.300 0.168 0.000 2.668 415 C HA 0.687 5.146 4.460 -0.001 0.000 0.355 415 C C -1.127 173.987 174.990 0.206 0.000 1.277 415 C CA -0.735 58.378 59.018 0.159 0.000 1.787 415 C CB 0.681 28.463 27.740 0.070 0.000 2.233 415 C HN 0.915 nan 8.230 nan 0.000 0.495 416 Y N -1.135 119.147 120.300 -0.030 0.000 2.571 416 Y HA 0.760 5.309 4.550 -0.001 0.000 0.341 416 Y C -0.522 175.243 175.900 -0.226 0.000 1.076 416 Y CA -0.647 57.297 58.100 -0.260 0.000 1.029 416 Y CB 1.135 39.260 38.460 -0.559 0.000 1.308 416 Y HN 0.607 nan 8.280 nan 0.000 0.461 417 T N 2.006 116.503 114.554 -0.095 0.000 2.864 417 T HA 0.689 5.038 4.350 -0.001 0.000 0.289 417 T C -1.902 172.781 174.700 -0.028 0.000 1.082 417 T CA -0.646 61.350 62.100 -0.173 0.000 1.009 417 T CB 1.401 70.208 68.868 -0.102 0.000 1.234 417 T HN 0.745 nan 8.240 nan 0.000 0.526 418 L N 2.349 123.531 121.223 -0.068 0.000 2.331 418 L HA 0.826 5.165 4.340 -0.001 0.000 0.275 418 L C -0.829 176.041 176.870 -0.001 0.000 1.022 418 L CA 0.097 54.923 54.840 -0.024 0.000 0.812 418 L CB 1.961 43.995 42.059 -0.041 0.000 1.257 418 L HN 0.853 nan 8.230 nan 0.000 0.435 419 S N 1.149 116.852 115.700 0.005 0.000 2.590 419 S HA 0.496 4.965 4.470 -0.001 0.000 0.286 419 S C -0.095 174.507 174.600 0.004 0.000 1.147 419 S CA -0.179 58.029 58.200 0.014 0.000 0.963 419 S CB 0.538 63.756 63.200 0.030 0.000 1.124 419 S HN 1.497 nan 8.310 nan 0.000 0.458 420 N N 0.855 119.557 118.700 0.003 0.000 2.909 420 N HA 0.051 4.790 4.740 -0.001 0.000 0.242 420 N C 1.996 177.505 175.510 -0.001 0.000 0.975 420 N CA 1.915 54.965 53.050 0.000 0.000 0.921 420 N CB -1.989 36.496 38.487 -0.003 0.000 1.112 420 N HN 2.769 nan 8.380 nan 0.000 0.581 421 G N -2.403 106.397 108.800 -0.001 0.000 2.159 421 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.227 421 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.227 421 G C -0.054 174.841 174.900 -0.009 0.000 0.986 421 G CA 0.869 45.967 45.100 -0.003 0.000 0.651 421 G HN 1.248 nan 8.290 nan 0.000 0.523 422 R N 0.066 120.558 120.500 -0.012 0.000 2.807 422 R HA 0.579 4.919 4.340 -0.001 0.000 0.276 422 R C 0.129 176.406 176.300 -0.039 0.000 0.979 422 R CA -0.858 55.228 56.100 -0.023 0.000 0.928 422 R CB 1.409 31.702 30.300 -0.011 0.000 1.191 422 R HN 0.362 nan 8.270 nan 0.000 0.471 423 K N 1.753 122.101 120.400 -0.086 0.000 2.218 423 K HA 0.360 4.679 4.320 -0.001 0.000 0.276 423 K C -0.594 175.895 176.600 -0.185 0.000 1.022 423 K CA -0.372 55.820 56.287 -0.158 0.000 0.946 423 K CB 1.313 33.579 32.500 -0.391 0.000 1.000 423 K HN 0.428 nan 8.250 nan 0.000 0.468 424 M N 3.320 122.829 119.600 -0.152 0.000 2.321 424 M HA 0.312 4.791 4.480 -0.001 0.000 0.315 424 M C -1.723 174.538 176.300 -0.066 0.000 1.052 424 M CA -0.644 54.626 55.300 -0.050 0.000 0.936 424 M CB 1.182 33.812 32.600 0.050 0.000 1.639 424 M HN 0.614 nan 8.290 nan 0.000 0.433 425 Y N 2.492 122.906 120.300 0.190 0.000 2.307 425 Y HA 0.720 5.269 4.550 -0.001 0.000 0.324 425 Y C 0.156 176.209 175.900 0.256 0.000 1.238 425 Y CA -0.510 57.715 58.100 0.209 0.000 1.280 425 Y CB 1.445 39.997 38.460 0.153 0.000 1.248 425 Y HN 0.728 nan 8.280 nan 0.000 0.508 426 A N 1.954 124.966 122.820 0.320 0.000 2.353 426 A HA 0.699 5.018 4.320 -0.001 0.000 0.299 426 A C -1.262 176.290 177.584 -0.053 0.000 1.089 426 A CA -0.839 51.274 52.037 0.128 0.000 0.736 426 A CB 0.791 19.714 19.000 -0.128 0.000 1.195 426 A HN 0.701 nan 8.150 nan 0.000 0.447 427 E N 0.869 121.002 120.200 -0.111 0.000 2.166 427 E HA 0.619 4.968 4.350 -0.001 0.000 0.275 427 E C -1.548 174.809 176.600 -0.406 0.000 0.941 427 E CA -0.022 56.244 56.400 -0.222 0.000 0.784 427 E CB 1.368 31.087 29.700 0.032 0.000 1.115 427 E HN 0.456 nan 8.360 nan 0.000 0.399 428 F N 2.615 122.341 119.950 -0.372 0.000 2.402 428 F HA 0.341 4.868 4.527 -0.001 0.000 0.355 428 F C -0.719 174.942 175.800 -0.232 0.000 1.123 428 F CA -0.682 57.212 58.000 -0.177 0.000 1.021 428 F CB 0.719 39.633 39.000 -0.144 0.000 1.160 428 F HN 0.408 nan 8.300 nan 0.000 0.451 429 Y N 4.486 124.983 120.300 0.329 0.000 2.385 429 Y HA 0.488 5.037 4.550 -0.001 0.000 0.341 429 Y C 0.119 176.164 175.900 0.242 0.000 0.965 429 Y CA -0.794 57.492 58.100 0.311 0.000 1.180 429 Y CB 0.661 39.267 38.460 0.244 0.000 1.139 429 Y HN 0.349 nan 8.280 nan 0.000 0.502 430 I N 4.834 125.582 120.570 0.297 0.000 2.331 430 I HA 0.393 4.562 4.170 -0.001 0.000 0.292 430 I C -0.235 175.984 176.117 0.171 0.000 0.998 430 I CA -0.510 60.914 61.300 0.205 0.000 1.267 430 I CB 1.235 39.318 38.000 0.139 0.000 1.386 430 I HN 0.514 nan 8.210 nan 0.000 0.476 431 K N 5.494 125.976 120.400 0.137 0.000 2.557 431 K HA 0.159 4.478 4.320 -0.001 0.000 0.261 431 K C -1.237 175.406 176.600 0.071 0.000 0.932 431 K CA -0.704 55.644 56.287 0.101 0.000 0.829 431 K CB 1.378 33.943 32.500 0.107 0.000 1.358 431 K HN 0.707 nan 8.250 nan 0.000 0.430 432 D N 3.398 123.830 120.400 0.053 0.000 3.025 432 D HA -0.236 4.403 4.640 -0.001 0.000 0.201 432 D C -0.536 175.783 176.300 0.031 0.000 1.267 432 D CA 1.526 55.549 54.000 0.037 0.000 0.736 432 D CB -1.390 39.428 40.800 0.031 0.000 0.883 432 D HN 0.853 nan 8.370 nan 0.000 0.388 433 N N -1.390 117.328 118.700 0.030 0.000 2.828 433 N HA -0.247 4.492 4.740 -0.001 0.000 0.248 433 N C -0.538 174.981 175.510 0.014 0.000 1.044 433 N CA 1.769 54.830 53.050 0.019 0.000 0.851 433 N CB -0.487 38.007 38.487 0.011 0.000 1.136 433 N HN 0.988 nan 8.380 nan 0.000 0.572 434 K N -1.675 118.744 120.400 0.032 0.000 2.512 434 K HA 0.751 5.071 4.320 -0.001 0.000 0.263 434 K C -1.175 175.472 176.600 0.079 0.000 0.966 434 K CA -0.851 55.453 56.287 0.029 0.000 0.851 434 K CB 2.288 34.804 32.500 0.025 0.000 1.395 434 K HN -0.127 nan 8.250 nan 0.000 0.440 435 V N 0.732 120.699 119.914 0.088 0.000 2.789 435 V HA 0.303 4.422 4.120 -0.001 0.000 0.311 435 V C -1.346 174.919 176.094 0.285 0.000 1.073 435 V CA -0.809 61.626 62.300 0.225 0.000 0.921 435 V CB 1.966 33.975 31.823 0.310 0.000 1.009 435 V HN 0.840 nan 8.190 nan 0.000 0.426 436 D N 2.758 123.374 120.400 0.360 0.000 2.308 436 D HA 0.595 5.235 4.640 -0.001 0.000 0.242 436 D C -0.936 175.581 176.300 0.362 0.000 1.059 436 D CA -0.275 53.926 54.000 0.334 0.000 0.830 436 D CB 1.933 42.889 40.800 0.261 0.000 1.161 436 D HN 0.405 nan 8.370 nan 0.000 0.494 437 L N 4.467 125.837 121.223 0.245 0.000 2.296 437 L HA 0.509 4.848 4.340 -0.001 0.000 0.286 437 L C -1.587 175.280 176.870 -0.005 0.000 1.023 437 L CA -0.466 54.329 54.840 -0.075 0.000 0.812 437 L CB 1.009 42.857 42.059 -0.352 0.000 1.223 437 L HN 0.339 nan 8.230 nan 0.000 0.421 438 I N 6.576 127.151 120.570 0.009 0.000 2.390 438 I HA 0.302 4.472 4.170 -0.001 0.000 0.283 438 I C -1.057 175.134 176.117 0.123 0.000 1.016 438 I CA -0.281 61.084 61.300 0.109 0.000 1.151 438 I CB 0.829 38.961 38.000 0.219 0.000 1.293 438 I HN 0.536 nan 8.210 nan 0.000 0.458 439 F N 6.818 126.735 119.950 -0.054 0.000 2.539 439 F HA 0.400 4.926 4.527 -0.001 0.000 0.328 439 F C 0.906 176.725 175.800 0.031 0.000 1.148 439 F CA -0.359 57.619 58.000 -0.036 0.000 0.940 439 F CB 0.872 39.813 39.000 -0.098 0.000 1.194 439 F HN 0.766 nan 8.300 nan 0.000 0.438 440 E N 3.762 123.674 120.200 -0.480 0.000 3.287 440 E HA -0.404 3.945 4.350 -0.001 0.000 0.405 440 E C 1.002 177.422 176.600 -0.300 0.000 1.541 440 E CA 2.390 58.500 56.400 -0.482 0.000 1.405 440 E CB -0.639 28.606 29.700 -0.758 0.000 1.576 440 E HN 0.837 nan 8.360 nan 0.000 0.474 441 R N 0.223 120.474 120.500 -0.416 0.000 2.246 441 R HA 0.053 4.392 4.340 -0.001 0.000 0.199 441 R C 0.694 176.795 176.300 -0.332 0.000 0.984 441 R CA 0.631 56.491 56.100 -0.400 0.000 1.015 441 R CB -0.128 29.848 30.300 -0.540 0.000 0.930 441 R HN 0.179 nan 8.270 nan 0.000 0.475 442 Y N 1.305 121.561 120.300 -0.073 0.000 2.326 442 Y HA 0.384 4.933 4.550 -0.001 0.000 0.324 442 Y C 0.186 176.075 175.900 -0.017 0.000 1.291 442 Y CA -1.038 57.043 58.100 -0.032 0.000 1.348 442 Y CB 0.730 39.166 38.460 -0.040 0.000 1.294 442 Y HN -0.092 nan 8.280 nan 0.000 0.525 443 R N 2.252 122.877 120.500 0.207 0.000 2.502 443 R HA 0.653 4.993 4.340 -0.001 0.000 0.300 443 R C -2.308 174.066 176.300 0.123 0.000 0.984 443 R CA -0.460 55.719 56.100 0.132 0.000 0.882 443 R CB 0.673 31.041 30.300 0.112 0.000 1.180 443 R HN 0.805 nan 8.270 nan 0.000 0.444 444 L N 5.676 126.959 121.223 0.099 0.000 2.381 444 L HA 0.613 4.952 4.340 -0.001 0.000 0.268 444 L C -0.504 176.530 176.870 0.273 0.000 0.997 444 L CA -0.930 53.992 54.840 0.138 0.000 0.818 444 L CB 2.385 44.447 42.059 0.005 0.000 1.310 444 L HN 0.517 nan 8.230 nan 0.000 0.416 445 I N 2.205 122.914 120.570 0.231 0.000 2.465 445 I HA 0.383 4.552 4.170 -0.001 0.000 0.291 445 I C -0.337 175.760 176.117 -0.034 0.000 1.014 445 I CA -0.684 60.705 61.300 0.149 0.000 1.093 445 I CB 2.272 40.326 38.000 0.091 0.000 1.267 445 I HN 0.548 nan 8.210 nan 0.000 0.431 446 K N 4.374 124.607 120.400 -0.280 0.000 2.156 446 K HA 0.429 4.748 4.320 -0.001 0.000 0.271 446 K C 0.111 176.573 176.600 -0.229 0.000 0.995 446 K CA -0.188 55.768 56.287 -0.553 0.000 0.890 446 K CB 1.133 32.976 32.500 -1.096 0.000 1.073 446 K HN 0.772 nan 8.250 nan 0.000 0.454 447 S N 0.000 115.597 115.700 -0.172 0.000 2.498 447 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 447 S CA 0.000 58.148 58.200 -0.087 0.000 1.107 447 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 447 S HN 0.000 nan 8.310 nan 0.000 0.517