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 2v9g_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQNITYSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQWDPAANL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DAIGQATAQE DATA SEQUENCE MQKHSLVLWP FHGVFGSGPT LDETFGLIDT AEKSAQVLVK VYSMGGMKQT DATA SEQUENCE ISREELIALG KRFGVTPLAS ALAL 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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.066 0.000 0.988 1 M CB 0.000 32.511 32.600 -0.149 0.000 1.302 2 Q N 2.398 122.200 119.800 0.004 0.000 2.333 2 Q HA 0.109 4.449 4.340 -0.000 0.000 0.299 2 Q C -0.838 175.302 176.000 0.233 0.000 1.067 2 Q CA 0.465 56.330 55.803 0.105 0.000 0.943 2 Q CB 0.381 29.194 28.738 0.125 0.000 1.233 2 Q HN 0.788 nan 8.270 nan 0.000 0.401 3 N N 3.035 121.859 118.700 0.207 0.000 2.454 3 N HA -0.028 4.712 4.740 -0.000 0.000 0.254 3 N C 0.718 176.276 175.510 0.080 0.000 1.228 3 N CA 0.187 53.343 53.050 0.177 0.000 0.900 3 N CB 0.424 39.011 38.487 0.165 0.000 1.089 3 N HN 0.653 nan 8.380 nan 0.000 0.449 4 I N 1.209 121.679 120.570 -0.166 0.000 2.700 4 I HA -0.274 3.896 4.170 -0.000 0.000 0.261 4 I C 1.823 177.474 176.117 -0.777 0.000 1.219 4 I CA 1.048 61.843 61.300 -0.842 0.000 1.463 4 I CB -0.198 37.174 38.000 -1.048 0.000 1.092 4 I HN 0.753 nan 8.210 nan 0.000 0.452 5 T N -2.104 112.194 114.554 -0.427 0.000 2.833 5 T HA -0.251 4.099 4.350 -0.000 0.000 0.269 5 T C 1.409 175.803 174.700 -0.510 0.000 1.054 5 T CA 1.219 63.066 62.100 -0.421 0.000 1.135 5 T CB -0.712 67.975 68.868 -0.300 0.000 0.869 5 T HN 0.439 nan 8.240 nan 0.000 0.466 6 Y N 2.215 122.372 120.300 -0.239 0.000 2.470 6 Y HA 0.403 4.953 4.550 -0.000 0.000 0.302 6 Y C 1.283 177.024 175.900 -0.266 0.000 1.194 6 Y CA -0.719 57.271 58.100 -0.185 0.000 1.271 6 Y CB -0.109 38.304 38.460 -0.079 0.000 1.092 6 Y HN 0.168 nan 8.280 nan 0.000 0.513 7 S N 0.819 116.235 115.700 -0.474 0.000 2.584 7 S HA -0.099 4.371 4.470 -0.000 0.000 0.270 7 S C 1.200 175.413 174.600 -0.645 0.000 1.346 7 S CA -0.573 57.154 58.200 -0.788 0.000 1.018 7 S CB 0.285 62.310 63.200 -1.958 0.000 0.899 7 S HN 0.701 nan 8.310 nan 0.000 0.542 8 W N 2.572 123.607 121.300 -0.441 0.000 2.363 8 W HA -0.167 4.493 4.660 -0.000 0.000 0.296 8 W C 1.238 177.653 176.519 -0.174 0.000 1.212 8 W CA 1.131 58.362 57.345 -0.189 0.000 1.260 8 W CB -1.055 28.392 29.460 -0.021 0.000 1.131 8 W HN 0.795 nan 8.180 nan 0.000 0.530 9 F N 0.761 119.942 119.950 -1.281 0.000 2.234 9 F HA 0.058 4.585 4.527 -0.000 0.000 0.296 9 F C 2.200 177.654 175.800 -0.577 0.000 1.089 9 F CA 0.787 58.034 58.000 -1.254 0.000 1.343 9 F CB -1.630 36.280 39.000 -1.818 0.000 1.040 9 F HN -0.255 nan 8.300 nan 0.000 0.498 10 V N 0.646 120.128 119.914 -0.720 0.000 2.358 10 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 10 V C 2.606 178.535 176.094 -0.275 0.000 1.047 10 V CA 1.746 63.794 62.300 -0.420 0.000 1.035 10 V CB -0.722 30.741 31.823 -0.601 0.000 0.658 10 V HN 0.340 nan 8.190 nan 0.000 0.452 11 Q N 0.280 119.910 119.800 -0.283 0.000 2.170 11 Q HA -0.118 4.222 4.340 -0.000 0.000 0.203 11 Q C 2.383 178.337 176.000 -0.076 0.000 0.976 11 Q CA 1.779 57.496 55.803 -0.144 0.000 0.858 11 Q CB -0.754 27.935 28.738 -0.082 0.000 0.907 11 Q HN 0.688 nan 8.270 nan 0.000 0.433 12 G N 0.382 109.154 108.800 -0.047 0.000 2.408 12 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 12 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 12 G C 1.437 176.324 174.900 -0.021 0.000 1.150 12 G CA 0.498 45.613 45.100 0.025 0.000 0.776 12 G HN 0.174 nan 8.290 nan 0.000 0.542 13 M N 0.275 119.844 119.600 -0.052 0.000 2.175 13 M HA 0.111 4.591 4.480 -0.000 0.000 0.264 13 M C 2.599 178.838 176.300 -0.103 0.000 1.063 13 M CA 0.847 56.108 55.300 -0.066 0.000 1.119 13 M CB -0.843 31.724 32.600 -0.056 0.000 1.377 13 M HN 0.233 nan 8.290 nan 0.000 0.415 14 I N -0.027 120.489 120.570 -0.090 0.000 2.179 14 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 14 I C 2.626 178.698 176.117 -0.076 0.000 1.088 14 I CA 1.262 62.514 61.300 -0.080 0.000 1.357 14 I CB -0.467 37.495 38.000 -0.063 0.000 1.051 14 I HN 0.318 nan 8.210 nan 0.000 0.409 15 K N 1.413 121.766 120.400 -0.077 0.000 2.057 15 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 15 K C 2.185 178.683 176.600 -0.170 0.000 1.049 15 K CA 1.551 57.778 56.287 -0.099 0.000 0.931 15 K CB -0.092 32.352 32.500 -0.093 0.000 0.714 15 K HN 0.286 nan 8.250 nan 0.000 0.440 16 A N 1.014 123.732 122.820 -0.169 0.000 1.845 16 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 16 A C 2.273 179.833 177.584 -0.041 0.000 1.195 16 A CA 2.484 54.405 52.037 -0.193 0.000 0.616 16 A CB -1.375 17.605 19.000 -0.034 0.000 0.832 16 A HN 0.643 nan 8.150 nan 0.000 0.443 17 T N -3.060 111.416 114.554 -0.130 0.000 2.788 17 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 17 T C 1.784 176.535 174.700 0.084 0.000 1.044 17 T CA 2.122 64.076 62.100 -0.244 0.000 1.139 17 T CB -1.016 67.393 68.868 -0.765 0.000 0.867 17 T HN 0.327 nan 8.240 nan 0.000 0.454 18 T N 1.867 116.443 114.554 0.037 0.000 2.777 18 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 18 T C 1.743 176.536 174.700 0.155 0.000 1.040 18 T CA 1.379 63.559 62.100 0.134 0.000 1.141 18 T CB -0.552 68.358 68.868 0.071 0.000 0.868 18 T HN 0.402 nan 8.240 nan 0.000 0.444 19 D N 1.356 121.768 120.400 0.021 0.000 2.144 19 D HA -0.012 4.628 4.640 -0.000 0.000 0.199 19 D C 2.346 178.662 176.300 0.027 0.000 0.984 19 D CA 1.166 55.145 54.000 -0.035 0.000 0.834 19 D CB -0.440 40.205 40.800 -0.259 0.000 0.955 19 D HN 0.383 nan 8.370 nan 0.000 0.465 20 A N 1.201 124.157 122.820 0.228 0.000 1.908 20 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 20 A C 2.175 179.818 177.584 0.099 0.000 1.181 20 A CA 1.433 53.616 52.037 0.243 0.000 0.627 20 A CB -1.255 18.141 19.000 0.660 0.000 0.818 20 A HN 0.528 nan 8.150 nan 0.000 0.445 21 W N 0.814 122.172 121.300 0.098 0.000 2.332 21 W HA -0.216 4.444 4.660 -0.000 0.000 0.321 21 W C 1.590 178.072 176.519 -0.062 0.000 1.219 21 W CA 1.792 59.162 57.345 0.042 0.000 1.277 21 W CB -0.537 28.969 29.460 0.078 0.000 1.161 21 W HN 0.285 nan 8.180 nan 0.000 0.476 22 L N 1.181 122.243 121.223 -0.268 0.000 2.263 22 L HA -0.249 4.091 4.340 -0.000 0.000 0.216 22 L C 2.464 179.054 176.870 -0.466 0.000 1.111 22 L CA 1.237 55.823 54.840 -0.423 0.000 0.773 22 L CB -0.776 41.194 42.059 -0.149 0.000 0.906 22 L HN -0.075 nan 8.230 nan 0.000 0.439 23 K N 0.091 120.161 120.400 -0.551 0.000 2.418 23 K HA 0.077 4.397 4.320 -0.000 0.000 0.195 23 K C 1.336 177.567 176.600 -0.614 0.000 1.035 23 K CA 0.853 56.686 56.287 -0.757 0.000 1.003 23 K CB 0.193 31.696 32.500 -1.662 0.000 0.793 23 K HN 0.400 nan 8.250 nan 0.000 0.494 24 G N 0.878 109.372 108.800 -0.510 0.000 2.137 24 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.237 24 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.237 24 G C 0.202 175.114 174.900 0.019 0.000 1.002 24 G CA 0.095 45.016 45.100 -0.299 0.000 0.702 24 G HN 0.239 nan 8.290 nan 0.000 0.515 25 W N 0.622 121.863 121.300 -0.098 0.000 3.278 25 W HA 0.452 5.112 4.660 -0.000 0.000 0.308 25 W C 0.103 176.522 176.519 -0.166 0.000 1.253 25 W CA -0.080 57.213 57.345 -0.087 0.000 1.759 25 W CB -0.030 29.374 29.460 -0.093 0.000 1.093 25 W HN 0.329 nan 8.180 nan 0.000 0.648 26 D N 0.808 121.249 120.400 0.067 0.000 2.621 26 D HA -0.011 4.629 4.640 -0.000 0.000 0.274 26 D C 0.077 176.409 176.300 0.054 0.000 1.215 26 D CA -0.141 53.775 54.000 -0.140 0.000 0.810 26 D CB 0.692 41.216 40.800 -0.461 0.000 1.248 26 D HN -0.131 nan 8.370 nan 0.000 0.517 27 E N 1.214 121.446 120.200 0.055 0.000 2.390 27 E HA 0.247 4.597 4.350 -0.000 0.000 0.261 27 E C 0.901 177.389 176.600 -0.187 0.000 1.076 27 E CA -0.365 56.099 56.400 0.106 0.000 0.905 27 E CB 1.546 31.301 29.700 0.093 0.000 0.984 27 E HN 0.322 nan 8.360 nan 0.000 0.427 28 R N 1.145 121.407 120.500 -0.396 0.000 3.793 28 R HA -0.298 4.042 4.340 -0.000 0.000 0.464 28 R C 0.886 176.221 176.300 -1.608 0.000 0.241 28 R CA 2.384 57.782 56.100 -1.169 0.000 1.464 28 R CB -1.385 28.629 30.300 -0.477 0.000 0.954 28 R HN 0.941 nan 8.270 nan 0.000 0.583 29 N N 0.987 119.167 118.700 -0.866 0.000 2.321 29 N HA 0.113 4.853 4.740 -0.000 0.000 0.242 29 N C -0.107 175.242 175.510 -0.267 0.000 1.141 29 N CA 0.563 53.366 53.050 -0.412 0.000 0.864 29 N CB 0.828 39.279 38.487 -0.060 0.000 1.100 29 N HN 0.516 nan 8.380 nan 0.000 0.510 30 G N -0.208 108.375 108.800 -0.362 0.000 2.378 30 G HA2 0.494 4.454 3.960 -0.000 0.000 0.255 30 G HA3 0.494 4.454 3.960 -0.000 0.000 0.255 30 G C 0.484 174.876 174.900 -0.847 0.000 1.270 30 G CA 0.296 45.120 45.100 -0.460 0.000 0.876 30 G HN 0.557 nan 8.290 nan 0.000 0.521 31 G N 1.571 109.926 108.800 -0.740 0.000 2.663 31 G HA2 0.323 4.283 3.960 -0.000 0.000 0.686 31 G HA3 0.323 4.283 3.960 -0.000 0.000 0.686 31 G C -0.711 174.045 174.900 -0.240 0.000 1.246 31 G CA -0.251 44.376 45.100 -0.789 0.000 0.795 31 G HN 1.966 nan 8.290 nan 0.000 0.627 32 N N -1.128 117.686 118.700 0.191 0.000 2.859 32 N HA 0.759 5.499 4.740 -0.000 0.000 0.250 32 N C -1.305 174.433 175.510 0.381 0.000 1.341 32 N CA -0.974 52.322 53.050 0.410 0.000 0.881 32 N CB 1.759 40.339 38.487 0.156 0.000 1.516 32 N HN 1.052 nan 8.380 nan 0.000 0.503 33 L N 0.279 121.640 121.223 0.231 0.000 2.482 33 L HA 0.791 5.131 4.340 -0.000 0.000 0.263 33 L C -1.354 175.614 176.870 0.163 0.000 0.957 33 L CA -0.412 54.551 54.840 0.206 0.000 0.836 33 L CB 2.211 44.326 42.059 0.092 0.000 1.324 33 L HN 1.057 nan 8.230 nan 0.000 0.406 34 T N 1.648 116.382 114.554 0.301 0.000 2.916 34 T HA 0.654 5.004 4.350 -0.000 0.000 0.298 34 T C -1.185 173.770 174.700 0.425 0.000 1.031 34 T CA -0.675 61.623 62.100 0.330 0.000 0.993 34 T CB 2.154 71.276 68.868 0.424 0.000 1.045 34 T HN 0.389 nan 8.240 nan 0.000 0.454 35 L N 1.949 123.387 121.223 0.359 0.000 2.406 35 L HA 0.654 4.994 4.340 -0.000 0.000 0.272 35 L C -0.120 176.858 176.870 0.181 0.000 0.980 35 L CA -0.863 54.155 54.840 0.296 0.000 0.831 35 L CB 1.933 44.096 42.059 0.173 0.000 1.253 35 L HN 0.895 nan 8.230 nan 0.000 0.406 36 R N 4.794 125.309 120.500 0.024 0.000 2.347 36 R HA 0.594 4.934 4.340 -0.000 0.000 0.304 36 R C -1.157 174.932 176.300 -0.351 0.000 1.072 36 R CA -0.203 55.516 56.100 -0.636 0.000 0.980 36 R CB 0.394 30.306 30.300 -0.646 0.000 0.986 36 R HN 0.813 nan 8.270 nan 0.000 0.448 37 L N 2.302 123.256 121.223 -0.448 0.000 2.347 37 L HA 0.495 4.835 4.340 -0.000 0.000 0.268 37 L C -0.390 176.353 176.870 -0.212 0.000 1.019 37 L CA -1.145 53.545 54.840 -0.249 0.000 0.806 37 L CB 1.511 43.337 42.059 -0.388 0.000 1.339 37 L HN 0.606 nan 8.230 nan 0.000 0.463 38 D N -0.949 119.399 120.400 -0.087 0.000 2.342 38 D HA 0.162 4.802 4.640 -0.000 0.000 0.243 38 D C 0.235 176.519 176.300 -0.027 0.000 1.019 38 D CA -0.429 53.541 54.000 -0.051 0.000 0.864 38 D CB 1.767 42.572 40.800 0.008 0.000 1.315 38 D HN 0.380 nan 8.370 nan 0.000 0.468 39 D N 1.205 121.595 120.400 -0.016 0.000 2.133 39 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 39 D C 1.719 178.067 176.300 0.080 0.000 0.997 39 D CA 1.291 55.306 54.000 0.025 0.000 0.840 39 D CB 0.102 40.918 40.800 0.027 0.000 0.947 39 D HN 0.472 nan 8.370 nan 0.000 0.452 40 A N 1.459 124.324 122.820 0.075 0.000 2.042 40 A HA -0.239 4.081 4.320 -0.000 0.000 0.222 40 A C 1.813 179.510 177.584 0.189 0.000 1.167 40 A CA 1.830 53.931 52.037 0.105 0.000 0.649 40 A CB -0.294 18.754 19.000 0.080 0.000 0.809 40 A HN 0.137 nan 8.150 nan 0.000 0.457 41 D N -0.024 120.512 120.400 0.226 0.000 2.103 41 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 41 D C 2.000 178.590 176.300 0.485 0.000 0.978 41 D CA 1.742 55.989 54.000 0.412 0.000 0.829 41 D CB -0.373 40.613 40.800 0.310 0.000 0.981 41 D HN 0.748 nan 8.370 nan 0.000 0.464 42 I N -1.335 119.400 120.570 0.274 0.000 2.716 42 I HA 0.113 4.283 4.170 -0.000 0.000 0.259 42 I C 2.360 178.813 176.117 0.560 0.000 1.172 42 I CA 0.422 61.999 61.300 0.462 0.000 1.478 42 I CB -0.274 37.879 38.000 0.254 0.000 1.104 42 I HN -0.213 nan 8.210 nan 0.000 0.439 43 A N 2.844 125.866 122.820 0.337 0.000 1.882 43 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 43 A C 0.381 178.058 177.584 0.154 0.000 1.253 43 A CA 2.601 54.773 52.037 0.226 0.000 0.664 43 A CB -2.341 16.727 19.000 0.113 0.000 0.838 43 A HN 0.410 nan 8.150 nan 0.000 0.460 44 P HA -0.159 nan 4.420 nan 0.000 0.219 44 P C 0.145 177.231 177.300 -0.356 0.000 1.144 44 P CA 1.259 64.210 63.100 -0.248 0.000 0.806 44 P CB -0.195 31.198 31.700 -0.512 0.000 0.771 45 Y N -2.310 118.025 120.300 0.057 0.000 2.607 45 Y HA 0.084 4.634 4.550 -0.000 0.000 0.266 45 Y C 2.291 177.761 175.900 -0.716 0.000 1.178 45 Y CA -0.480 57.500 58.100 -0.199 0.000 1.226 45 Y CB -1.383 36.995 38.460 -0.136 0.000 1.144 45 Y HN 0.215 nan 8.280 nan 0.000 0.528 46 H N -0.026 118.743 119.070 -0.501 0.000 2.466 46 H HA -0.191 4.365 4.556 -0.000 0.000 0.297 46 H C 0.652 175.628 175.328 -0.587 0.000 1.113 46 H CA 1.712 57.365 56.048 -0.657 0.000 1.273 46 H CB -0.418 29.283 29.762 -0.101 0.000 1.371 46 H HN 0.501 nan 8.280 nan 0.000 0.528 47 D N 0.130 119.880 120.400 -1.083 0.000 2.340 47 D HA -0.060 4.580 4.640 -0.000 0.000 0.220 47 D C 0.871 176.984 176.300 -0.311 0.000 1.039 47 D CA 0.027 53.637 54.000 -0.649 0.000 0.866 47 D CB -0.686 39.741 40.800 -0.622 0.000 0.913 47 D HN 0.533 nan 8.370 nan 0.000 0.523 48 N N -0.941 117.543 118.700 -0.360 0.000 2.282 48 N HA 0.072 4.812 4.740 -0.000 0.000 0.185 48 N C -0.365 175.332 175.510 0.311 0.000 1.099 48 N CA -0.339 52.714 53.050 0.005 0.000 0.878 48 N CB 0.310 38.839 38.487 0.070 0.000 0.993 48 N HN -0.059 nan 8.380 nan 0.000 0.481 49 F N 1.120 121.238 119.950 0.280 0.000 2.403 49 F HA 0.181 4.708 4.527 -0.000 0.000 0.320 49 F C 1.110 177.111 175.800 0.335 0.000 1.176 49 F CA -1.033 57.148 58.000 0.301 0.000 1.206 49 F CB -0.106 39.013 39.000 0.199 0.000 1.235 49 F HN -0.042 nan 8.300 nan 0.000 0.565 50 H N 1.167 120.436 119.070 0.331 0.000 2.767 50 H HA 0.058 4.614 4.556 -0.000 0.000 0.316 50 H C 0.777 176.206 175.328 0.169 0.000 1.059 50 H CA -0.323 55.836 56.048 0.184 0.000 1.461 50 H CB 0.754 30.592 29.762 0.127 0.000 1.475 50 H HN 0.630 nan 8.280 nan 0.000 0.531 51 Q N 1.786 121.725 119.800 0.232 0.000 2.248 51 Q HA -0.183 4.157 4.340 -0.000 0.000 0.208 51 Q C 0.320 176.408 176.000 0.147 0.000 0.984 51 Q CA 1.287 57.186 55.803 0.161 0.000 0.875 51 Q CB 0.187 28.987 28.738 0.103 0.000 0.910 51 Q HN 0.632 nan 8.270 nan 0.000 0.433 52 Q N 0.183 120.081 119.800 0.163 0.000 2.831 52 Q HA 0.248 4.588 4.340 -0.000 0.000 0.366 52 Q C -2.447 173.664 176.000 0.185 0.000 0.899 52 Q CA -1.564 54.326 55.803 0.144 0.000 0.987 52 Q CB 1.368 30.171 28.738 0.108 0.000 1.382 52 Q HN 0.112 nan 8.270 nan 0.000 0.403 53 P HA -0.125 nan 4.420 nan 0.000 0.259 53 P C -0.503 176.954 177.300 0.261 0.000 1.163 53 P CA 0.568 63.800 63.100 0.220 0.000 0.760 53 P CB 0.426 32.240 31.700 0.190 0.000 0.762 54 R N 2.592 123.205 120.500 0.188 0.000 2.489 54 R HA 0.183 4.523 4.340 -0.000 0.000 0.287 54 R C -0.005 176.341 176.300 0.078 0.000 1.053 54 R CA -0.017 56.162 56.100 0.132 0.000 1.036 54 R CB 0.009 30.355 30.300 0.077 0.000 0.966 54 R HN 0.476 nan 8.270 nan 0.000 0.432 55 Y N 3.244 123.472 120.300 -0.119 0.000 2.376 55 Y HA 0.498 5.048 4.550 -0.000 0.000 0.325 55 Y C -0.368 175.306 175.900 -0.378 0.000 1.199 55 Y CA -0.837 57.014 58.100 -0.416 0.000 1.206 55 Y CB 0.924 39.125 38.460 -0.431 0.000 1.229 55 Y HN 0.443 nan 8.280 nan 0.000 0.480 56 I N 7.718 127.479 120.570 -1.349 0.000 2.531 56 I HA 0.246 4.416 4.170 -0.000 0.000 0.283 56 I C -2.507 172.953 176.117 -1.094 0.000 1.083 56 I CA -2.184 58.510 61.300 -1.009 0.000 1.071 56 I CB 2.074 39.506 38.000 -0.946 0.000 1.210 56 I HN 0.491 nan 8.210 nan 0.000 0.450 57 P HA -0.032 nan 4.420 nan 0.000 0.260 57 P C -0.514 176.668 177.300 -0.196 0.000 1.185 57 P CA -0.232 62.732 63.100 -0.225 0.000 0.763 57 P CB 0.951 32.647 31.700 -0.006 0.000 0.776 58 L N 4.216 125.368 121.223 -0.117 0.000 2.416 58 L HA -0.004 4.336 4.340 -0.000 0.000 0.272 58 L C 1.948 178.842 176.870 0.040 0.000 1.161 58 L CA 0.806 55.663 54.840 0.029 0.000 0.845 58 L CB 0.286 42.428 42.059 0.138 0.000 1.119 58 L HN 0.512 nan 8.230 nan 0.000 0.464 59 S N 3.093 118.822 115.700 0.048 0.000 2.434 59 S HA -0.259 4.211 4.470 -0.000 0.000 0.240 59 S C 0.475 175.101 174.600 0.043 0.000 1.052 59 S CA 1.519 59.740 58.200 0.036 0.000 1.198 59 S CB -0.795 62.427 63.200 0.037 0.000 1.124 59 S HN 0.756 nan 8.310 nan 0.000 0.426 60 Q N 1.711 121.546 119.800 0.058 0.000 2.337 60 Q HA 0.702 5.042 4.340 -0.000 0.000 0.266 60 Q C -3.338 172.703 176.000 0.068 0.000 1.023 60 Q CA -2.656 53.179 55.803 0.054 0.000 0.829 60 Q CB 1.369 30.133 28.738 0.044 0.000 1.306 60 Q HN 0.085 nan 8.270 nan 0.000 0.449 61 P HA 0.002 nan 4.420 nan 0.000 0.267 61 P C -0.935 176.396 177.300 0.051 0.000 1.201 61 P CA 0.398 63.533 63.100 0.058 0.000 0.775 61 P CB 0.377 32.106 31.700 0.049 0.000 0.854 62 M N 3.265 122.890 119.600 0.041 0.000 2.297 62 M HA 0.160 4.640 4.480 -0.000 0.000 0.241 62 M C -1.887 174.416 176.300 0.005 0.000 1.106 62 M CA -1.207 54.106 55.300 0.021 0.000 0.809 62 M CB 2.342 34.948 32.600 0.009 0.000 2.236 62 M HN 0.208 nan 8.290 nan 0.000 0.362 63 P HA -0.191 nan 4.420 nan 0.000 0.218 63 P C 1.227 178.533 177.300 0.010 0.000 1.146 63 P CA 1.208 64.319 63.100 0.017 0.000 0.813 63 P CB 0.587 32.300 31.700 0.021 0.000 0.778 64 L N -1.702 119.526 121.223 0.008 0.000 2.376 64 L HA -0.056 4.284 4.340 -0.000 0.000 0.219 64 L C 2.070 178.938 176.870 -0.002 0.000 1.133 64 L CA 0.644 55.490 54.840 0.010 0.000 0.816 64 L CB -0.264 41.808 42.059 0.022 0.000 0.933 64 L HN -0.087 nan 8.230 nan 0.000 0.449 65 L N -0.143 121.064 121.223 -0.027 0.000 2.463 65 L HA 0.287 4.627 4.340 -0.000 0.000 0.219 65 L C 1.432 178.285 176.870 -0.027 0.000 1.088 65 L CA 0.516 55.324 54.840 -0.053 0.000 0.849 65 L CB -0.779 41.154 42.059 -0.209 0.000 1.012 65 L HN 0.086 nan 8.230 nan 0.000 0.468 66 A N 0.990 123.805 122.820 -0.008 0.000 2.610 66 A HA -0.128 4.192 4.320 -0.000 0.000 0.250 66 A C 1.103 178.699 177.584 0.020 0.000 0.978 66 A CA 1.000 53.050 52.037 0.021 0.000 0.827 66 A CB -0.469 18.546 19.000 0.025 0.000 0.867 66 A HN 0.645 nan 8.150 nan 0.000 0.495 67 N N -0.420 118.306 118.700 0.044 0.000 2.936 67 N HA -0.151 4.589 4.740 -0.000 0.000 0.236 67 N C 0.049 175.560 175.510 0.002 0.000 0.930 67 N CA 1.862 54.933 53.050 0.035 0.000 0.966 67 N CB -1.628 36.871 38.487 0.020 0.000 1.090 67 N HN 0.801 nan 8.380 nan 0.000 0.592 68 T N 3.211 117.757 114.554 -0.014 0.000 2.794 68 T HA 0.337 4.687 4.350 -0.000 0.000 0.296 68 T C -2.188 172.468 174.700 -0.073 0.000 0.949 68 T CA -0.707 61.327 62.100 -0.111 0.000 1.101 68 T CB 2.166 70.908 68.868 -0.211 0.000 0.905 68 T HN 0.068 nan 8.240 nan 0.000 0.516 69 P HA 0.562 nan 4.420 nan 0.000 0.290 69 P C -1.287 175.861 177.300 -0.254 0.000 1.275 69 P CA -0.606 62.434 63.100 -0.102 0.000 0.841 69 P CB 0.893 32.501 31.700 -0.154 0.000 1.042 70 F N 1.109 120.987 119.950 -0.121 0.000 2.599 70 F HA 0.509 5.036 4.527 -0.000 0.000 0.311 70 F C 0.246 175.976 175.800 -0.116 0.000 1.076 70 F CA -1.039 56.897 58.000 -0.107 0.000 0.937 70 F CB 1.951 40.940 39.000 -0.019 0.000 1.282 70 F HN 0.149 nan 8.300 nan 0.000 0.460 71 I N 3.961 124.581 120.570 0.084 0.000 2.377 71 I HA 0.751 4.921 4.170 -0.000 0.000 0.293 71 I C -1.216 174.950 176.117 0.082 0.000 0.987 71 I CA -0.731 60.595 61.300 0.043 0.000 1.185 71 I CB 0.912 38.895 38.000 -0.028 0.000 1.341 71 I HN 0.487 nan 8.210 nan 0.000 0.455 72 V N 2.623 122.565 119.914 0.048 0.000 3.078 72 V HA 0.678 4.798 4.120 -0.000 0.000 0.311 72 V C -0.075 176.008 176.094 -0.020 0.000 1.138 72 V CA -0.440 61.854 62.300 -0.011 0.000 1.007 72 V CB 1.429 33.178 31.823 -0.124 0.000 1.045 72 V HN 0.793 nan 8.190 nan 0.000 0.432 73 T N 0.410 114.938 114.554 -0.043 0.000 2.904 73 T HA 0.686 5.036 4.350 -0.000 0.000 0.290 73 T C 0.570 175.260 174.700 -0.018 0.000 1.018 73 T CA 0.211 62.295 62.100 -0.026 0.000 1.075 73 T CB 1.005 69.875 68.868 0.005 0.000 0.986 73 T HN 1.646 nan 8.240 nan 0.000 0.523 74 G N 0.423 109.231 108.800 0.012 0.000 2.562 74 G HA2 0.440 4.400 3.960 -0.000 0.000 0.275 74 G HA3 0.440 4.400 3.960 -0.000 0.000 0.275 74 G C -0.246 174.678 174.900 0.040 0.000 1.196 74 G CA -0.810 44.296 45.100 0.010 0.000 0.908 74 G HN 0.866 nan 8.290 nan 0.000 0.524 75 S N -0.896 114.820 115.700 0.027 0.000 2.499 75 S HA 0.456 4.926 4.470 -0.000 0.000 0.275 75 S C 1.407 176.053 174.600 0.075 0.000 1.257 75 S CA 0.858 59.085 58.200 0.045 0.000 1.050 75 S CB 0.247 63.462 63.200 0.025 0.000 0.937 75 S HN 2.109 nan 8.310 nan 0.000 0.490 76 G N 3.912 112.777 108.800 0.108 0.000 2.184 76 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.264 76 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.264 76 G C -0.033 175.016 174.900 0.248 0.000 0.975 76 G CA 0.156 45.351 45.100 0.157 0.000 0.642 76 G HN 0.624 nan 8.290 nan 0.000 0.536 77 K N -0.016 120.513 120.400 0.214 0.000 2.218 77 K HA 0.516 4.836 4.320 -0.000 0.000 0.276 77 K C -0.163 176.690 176.600 0.423 0.000 1.022 77 K CA -0.639 55.802 56.287 0.256 0.000 0.946 77 K CB 0.499 33.086 32.500 0.145 0.000 1.000 77 K HN 0.035 nan 8.250 nan 0.000 0.468 78 F N 2.491 122.449 119.950 0.013 0.000 2.404 78 F HA 0.151 4.678 4.527 -0.000 0.000 0.358 78 F C 1.419 177.258 175.800 0.065 0.000 1.120 78 F CA -1.235 56.761 58.000 -0.007 0.000 1.144 78 F CB 0.043 38.952 39.000 -0.150 0.000 1.133 78 F HN 0.413 nan 8.300 nan 0.000 0.495 79 F N 1.758 121.701 119.950 -0.012 0.000 2.147 79 F HA -0.236 4.291 4.527 -0.000 0.000 0.301 79 F C 2.518 178.247 175.800 -0.117 0.000 1.084 79 F CA 1.394 59.386 58.000 -0.014 0.000 1.268 79 F CB -0.395 38.641 39.000 0.060 0.000 1.009 79 F HN 0.441 nan 8.300 nan 0.000 0.486 80 R N 0.772 121.167 120.500 -0.175 0.000 2.241 80 R HA -0.135 4.205 4.340 -0.000 0.000 0.224 80 R C 1.088 177.121 176.300 -0.445 0.000 1.101 80 R CA 1.059 56.734 56.100 -0.707 0.000 0.995 80 R CB -0.508 28.791 30.300 -1.668 0.000 0.870 80 R HN 0.298 nan 8.270 nan 0.000 0.463 81 N N -0.237 118.322 118.700 -0.236 0.000 2.299 81 N HA -0.022 4.718 4.740 -0.000 0.000 0.187 81 N C 1.594 177.060 175.510 -0.074 0.000 1.099 81 N CA 0.280 53.202 53.050 -0.213 0.000 0.867 81 N CB 0.342 38.718 38.487 -0.184 0.000 0.974 81 N HN -0.028 nan 8.380 nan 0.000 0.477 82 V N 1.479 121.362 119.914 -0.051 0.000 2.392 82 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 82 V C 2.612 178.719 176.094 0.021 0.000 1.059 82 V CA 1.712 63.997 62.300 -0.025 0.000 1.051 82 V CB -0.560 31.213 31.823 -0.084 0.000 0.658 82 V HN 0.270 nan 8.190 nan 0.000 0.455 83 Q N -0.469 119.355 119.800 0.040 0.000 2.077 83 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 83 Q C 1.863 178.008 176.000 0.242 0.000 0.989 83 Q CA 2.556 58.436 55.803 0.127 0.000 0.853 83 Q CB -0.364 28.477 28.738 0.172 0.000 0.907 83 Q HN 0.670 nan 8.270 nan 0.000 0.418 84 W N 0.012 121.280 121.300 -0.054 0.000 2.453 84 W HA 0.151 4.811 4.660 -0.000 0.000 0.289 84 W C 0.185 176.675 176.519 -0.048 0.000 1.215 84 W CA 0.694 58.010 57.345 -0.049 0.000 1.297 84 W CB -0.015 29.413 29.460 -0.054 0.000 1.113 84 W HN 0.177 nan 8.180 nan 0.000 0.551 85 D N -2.263 118.243 120.400 0.177 0.000 2.429 85 D HA 0.197 4.837 4.640 -0.000 0.000 0.255 85 D C -2.089 174.241 176.300 0.050 0.000 1.257 85 D CA -2.007 52.045 54.000 0.086 0.000 0.890 85 D CB 1.220 42.063 40.800 0.072 0.000 1.267 85 D HN -0.245 nan 8.370 nan 0.000 0.521 86 P HA -0.137 nan 4.420 nan 0.000 0.214 86 P C 1.261 178.621 177.300 0.100 0.000 1.163 86 P CA 1.648 64.816 63.100 0.114 0.000 0.889 86 P CB 0.277 32.076 31.700 0.165 0.000 0.790 87 A N -0.438 122.402 122.820 0.032 0.000 2.032 87 A HA -0.133 4.187 4.320 -0.000 0.000 0.221 87 A C 2.194 179.597 177.584 -0.301 0.000 1.165 87 A CA 2.086 53.889 52.037 -0.389 0.000 0.645 87 A CB -1.497 17.306 19.000 -0.327 0.000 0.807 87 A HN 0.244 nan 8.150 nan 0.000 0.453 88 A N -1.222 121.520 122.820 -0.130 0.000 2.147 88 A HA 0.096 4.416 4.320 -0.000 0.000 0.211 88 A C 1.516 179.061 177.584 -0.066 0.000 1.160 88 A CA 0.818 52.796 52.037 -0.097 0.000 0.781 88 A CB -0.045 18.920 19.000 -0.058 0.000 0.842 88 A HN 0.520 nan 8.150 nan 0.000 0.475 89 N N -0.999 117.675 118.700 -0.043 0.000 2.166 89 N HA 0.285 5.025 4.740 -0.000 0.000 0.213 89 N C -0.396 175.111 175.510 -0.004 0.000 1.222 89 N CA 0.198 53.241 53.050 -0.012 0.000 0.900 89 N CB 0.950 39.438 38.487 0.002 0.000 1.055 89 N HN 0.311 nan 8.380 nan 0.000 0.515 90 L N -0.218 121.009 121.223 0.007 0.000 2.333 90 L HA 0.775 5.115 4.340 -0.000 0.000 0.263 90 L C 0.004 176.919 176.870 0.076 0.000 1.014 90 L CA -1.009 53.880 54.840 0.081 0.000 0.820 90 L CB 2.415 44.597 42.059 0.205 0.000 1.352 90 L HN -0.122 nan 8.230 nan 0.000 0.421 91 G N 1.239 110.123 108.800 0.139 0.000 2.733 91 G HA2 0.653 4.613 3.960 -0.000 0.000 0.297 91 G HA3 0.653 4.613 3.960 -0.000 0.000 0.297 91 G C -1.522 173.501 174.900 0.205 0.000 1.422 91 G CA -0.423 44.760 45.100 0.138 0.000 0.942 91 G HN 0.377 nan 8.290 nan 0.000 0.510 92 I N 1.751 122.487 120.570 0.277 0.000 2.321 92 I HA 0.448 4.618 4.170 -0.000 0.000 0.291 92 I C 0.210 176.352 176.117 0.043 0.000 0.998 92 I CA -0.994 60.385 61.300 0.133 0.000 1.227 92 I CB 1.682 39.754 38.000 0.119 0.000 1.368 92 I HN 0.379 nan 8.210 nan 0.000 0.466 93 V N 3.419 123.354 119.914 0.035 0.000 2.769 93 V HA 0.619 4.739 4.120 -0.000 0.000 0.312 93 V C -0.691 175.468 176.094 0.108 0.000 1.061 93 V CA -0.819 61.518 62.300 0.062 0.000 0.931 93 V CB 1.974 33.760 31.823 -0.062 0.000 1.010 93 V HN 0.727 nan 8.190 nan 0.000 0.433 94 K N 2.747 123.245 120.400 0.163 0.000 2.376 94 K HA 0.685 5.005 4.320 -0.000 0.000 0.257 94 K C -1.192 175.574 176.600 0.277 0.000 0.939 94 K CA -0.689 55.696 56.287 0.163 0.000 0.809 94 K CB 2.187 34.727 32.500 0.068 0.000 1.121 94 K HN 0.765 nan 8.250 nan 0.000 0.425 95 V N 4.067 124.116 119.914 0.226 0.000 2.614 95 V HA -0.037 4.083 4.120 -0.000 0.000 0.291 95 V C 0.529 176.750 176.094 0.212 0.000 1.049 95 V CA -0.405 62.023 62.300 0.213 0.000 1.038 95 V CB 0.761 32.631 31.823 0.079 0.000 0.980 95 V HN 0.923 nan 8.190 nan 0.000 0.481 96 D N 3.652 124.213 120.400 0.268 0.000 2.223 96 D HA -0.001 4.639 4.640 -0.000 0.000 0.250 96 D C 1.231 177.617 176.300 0.144 0.000 1.287 96 D CA 0.204 54.358 54.000 0.257 0.000 0.977 96 D CB 0.135 41.128 40.800 0.321 0.000 1.177 96 D HN 0.316 nan 8.370 nan 0.000 0.536 97 S N -1.218 114.549 115.700 0.112 0.000 2.453 97 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 97 S C 0.193 174.827 174.600 0.058 0.000 1.005 97 S CA 1.103 59.344 58.200 0.069 0.000 0.949 97 S CB -0.436 62.795 63.200 0.050 0.000 0.774 97 S HN 0.600 nan 8.310 nan 0.000 0.510 98 D N -0.315 120.127 120.400 0.070 0.000 2.501 98 D HA 0.380 5.020 4.640 -0.000 0.000 0.224 98 D C 0.848 177.185 176.300 0.062 0.000 1.202 98 D CA 0.097 54.131 54.000 0.056 0.000 0.829 98 D CB -0.100 40.730 40.800 0.050 0.000 1.023 98 D HN 0.185 nan 8.370 nan 0.000 0.499 99 G N 0.788 109.632 108.800 0.074 0.000 2.323 99 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.292 99 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.292 99 G C 0.954 175.906 174.900 0.087 0.000 1.040 99 G CA 0.362 45.502 45.100 0.065 0.000 0.942 99 G HN 0.583 nan 8.290 nan 0.000 0.506 100 A N -1.345 121.550 122.820 0.126 0.000 2.095 100 A HA 0.710 5.030 4.320 -0.000 0.000 0.212 100 A C 1.575 179.239 177.584 0.133 0.000 1.162 100 A CA 1.530 53.647 52.037 0.133 0.000 0.753 100 A CB 0.368 19.455 19.000 0.146 0.000 0.840 100 A HN 2.147 nan 8.150 nan 0.000 0.468 101 G N -2.053 106.822 108.800 0.125 0.000 2.490 101 G HA2 0.506 4.466 3.960 -0.000 0.000 0.308 101 G HA3 0.506 4.466 3.960 -0.000 0.000 0.308 101 G C -1.195 173.604 174.900 -0.168 0.000 1.286 101 G CA -0.007 44.952 45.100 -0.235 0.000 0.825 101 G HN 0.807 nan 8.290 nan 0.000 0.479 102 Y N -1.974 117.985 120.300 -0.568 0.000 2.655 102 Y HA 0.837 5.387 4.550 -0.000 0.000 0.336 102 Y C -1.101 174.539 175.900 -0.432 0.000 1.154 102 Y CA -1.506 56.441 58.100 -0.255 0.000 1.055 102 Y CB 1.091 39.525 38.460 -0.043 0.000 1.295 102 Y HN 0.638 nan 8.280 nan 0.000 0.465 103 H N 0.983 120.168 119.070 0.192 0.000 2.495 103 H HA 0.546 5.102 4.556 -0.000 0.000 0.348 103 H C -0.816 174.592 175.328 0.135 0.000 1.113 103 H CA -0.859 55.268 56.048 0.133 0.000 1.195 103 H CB 1.927 31.773 29.762 0.138 0.000 1.521 103 H HN 0.671 nan 8.280 nan 0.000 0.509 104 I N 4.821 125.496 120.570 0.174 0.000 2.243 104 I HA -0.016 4.154 4.170 -0.000 0.000 0.297 104 I C 0.848 176.907 176.117 -0.098 0.000 1.161 104 I CA 0.134 61.470 61.300 0.059 0.000 1.298 104 I CB 0.131 38.151 38.000 0.034 0.000 1.475 104 I HN 0.588 nan 8.210 nan 0.000 0.561 105 L N 4.273 125.435 121.223 -0.103 0.000 2.046 105 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 105 L C 0.636 177.420 176.870 -0.144 0.000 1.077 105 L CA 1.478 56.196 54.840 -0.204 0.000 0.747 105 L CB -0.181 41.525 42.059 -0.587 0.000 0.896 105 L HN 0.584 nan 8.230 nan 0.000 0.432 106 W N -0.807 120.329 121.300 -0.273 0.000 3.033 106 W HA 0.500 5.160 4.660 -0.000 0.000 0.336 106 W C 0.395 176.866 176.519 -0.078 0.000 1.173 106 W CA 0.206 57.488 57.345 -0.105 0.000 1.185 106 W CB 1.108 30.677 29.460 0.180 0.000 1.425 106 W HN 0.194 nan 8.180 nan 0.000 0.536 107 G N 2.550 110.663 108.800 -1.145 0.000 2.569 107 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.259 107 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.259 107 G C -0.203 174.475 174.900 -0.371 0.000 1.263 107 G CA -0.007 44.434 45.100 -1.098 0.000 0.928 107 G HN 1.765 nan 8.290 nan 0.000 0.572 108 L N -0.390 120.668 121.223 -0.276 0.000 3.660 108 L HA -0.144 4.196 4.340 -0.000 0.000 0.440 108 L C 2.001 178.829 176.870 -0.070 0.000 1.262 108 L CA 2.503 57.274 54.840 -0.115 0.000 0.837 108 L CB -2.449 39.574 42.059 -0.060 0.000 1.689 108 L HN 2.024 nan 8.230 nan 0.000 0.890 109 T N -4.270 110.220 114.554 -0.108 0.000 2.652 109 T HA 0.248 4.598 4.350 -0.000 0.000 0.319 109 T C 1.164 175.834 174.700 -0.050 0.000 1.029 109 T CA 0.242 62.298 62.100 -0.074 0.000 0.990 109 T CB 0.401 69.199 68.868 -0.116 0.000 1.098 109 T HN 0.446 nan 8.240 nan 0.000 0.520 110 N N 0.831 119.502 118.700 -0.049 0.000 2.701 110 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 110 N C -0.387 175.109 175.510 -0.023 0.000 1.046 110 N CA 1.202 54.230 53.050 -0.037 0.000 0.733 110 N CB -1.270 37.194 38.487 -0.040 0.000 0.973 110 N HN 0.734 nan 8.380 nan 0.000 0.541 111 E N -4.272 115.921 120.200 -0.012 0.000 2.513 111 E HA -0.224 4.126 4.350 -0.000 0.000 0.257 111 E C 0.102 176.702 176.600 -0.002 0.000 1.098 111 E CA 1.171 57.571 56.400 -0.000 0.000 0.752 111 E CB -2.005 27.694 29.700 -0.002 0.000 1.324 111 E HN 0.681 nan 8.360 nan 0.000 0.403 112 A N -0.143 122.672 122.820 -0.007 0.000 2.286 112 A HA 0.708 5.028 4.320 -0.000 0.000 0.286 112 A C 0.717 178.302 177.584 0.001 0.000 1.097 112 A CA 0.044 52.078 52.037 -0.006 0.000 0.821 112 A CB 1.056 20.046 19.000 -0.017 0.000 1.076 112 A HN 0.477 nan 8.150 nan 0.000 0.490 113 V N -2.217 117.700 119.914 0.005 0.000 3.126 113 V HA 0.730 4.850 4.120 -0.000 0.000 0.314 113 V C -2.967 173.123 176.094 -0.007 0.000 1.138 113 V CA -2.654 59.653 62.300 0.012 0.000 1.034 113 V CB 1.198 33.031 31.823 0.017 0.000 1.075 113 V HN 0.686 nan 8.190 nan 0.000 0.442 114 P HA 0.146 nan 4.420 nan 0.000 0.272 114 P C 0.060 177.303 177.300 -0.095 0.000 1.254 114 P CA 0.127 63.166 63.100 -0.103 0.000 0.795 114 P CB 0.124 31.692 31.700 -0.220 0.000 1.022 115 T N 0.065 114.536 114.554 -0.140 0.000 2.946 115 T HA 0.011 4.361 4.350 -0.000 0.000 0.311 115 T C 0.392 175.034 174.700 -0.097 0.000 1.063 115 T CA 0.103 62.144 62.100 -0.098 0.000 1.139 115 T CB -0.646 68.133 68.868 -0.148 0.000 0.994 115 T HN 0.204 nan 8.240 nan 0.000 0.547 116 S N 5.204 120.888 115.700 -0.026 0.000 3.870 116 S HA 0.119 4.589 4.470 -0.000 0.000 0.198 116 S C 0.623 175.221 174.600 -0.003 0.000 1.336 116 S CA -0.289 57.903 58.200 -0.013 0.000 1.049 116 S CB -0.371 62.841 63.200 0.019 0.000 1.412 116 S HN 0.732 nan 8.310 nan 0.000 0.448 117 E N -0.307 119.859 120.200 -0.057 0.000 2.614 117 E HA 0.069 4.419 4.350 -0.000 0.000 0.192 117 E C 1.011 177.552 176.600 -0.099 0.000 0.930 117 E CA -0.184 56.219 56.400 0.005 0.000 1.346 117 E CB -0.284 29.490 29.700 0.123 0.000 1.252 117 E HN 0.354 nan 8.360 nan 0.000 0.647 118 L N 2.314 123.345 121.223 -0.321 0.000 2.051 118 L HA -0.128 4.212 4.340 -0.000 0.000 0.214 118 L C -0.936 175.660 176.870 -0.455 0.000 1.076 118 L CA 2.464 56.908 54.840 -0.660 0.000 0.758 118 L CB -1.188 40.317 42.059 -0.925 0.000 0.890 118 L HN 0.043 nan 8.230 nan 0.000 0.433 119 P HA -0.155 nan 4.420 nan 0.000 0.215 119 P C 1.593 178.953 177.300 0.099 0.000 1.157 119 P CA 2.056 65.168 63.100 0.020 0.000 0.868 119 P CB -0.151 31.567 31.700 0.029 0.000 0.788 120 A N -1.047 121.837 122.820 0.106 0.000 1.902 120 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 120 A C 2.166 179.873 177.584 0.204 0.000 1.181 120 A CA 1.526 53.637 52.037 0.124 0.000 0.623 120 A CB -1.775 17.313 19.000 0.147 0.000 0.818 120 A HN 0.252 nan 8.150 nan 0.000 0.443 121 H N -1.710 117.434 119.070 0.124 0.000 2.270 121 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 121 H C 2.096 177.643 175.328 0.365 0.000 1.077 121 H CA 1.911 58.079 56.048 0.200 0.000 1.294 121 H CB -0.395 29.412 29.762 0.075 0.000 1.371 121 H HN 0.619 nan 8.280 nan 0.000 0.491 122 F N 0.294 120.377 119.950 0.222 0.000 2.120 122 F HA -0.259 4.268 4.527 -0.000 0.000 0.300 122 F C 2.716 178.597 175.800 0.136 0.000 1.095 122 F CA 0.092 58.154 58.000 0.102 0.000 1.249 122 F CB -0.129 38.841 39.000 -0.051 0.000 0.995 122 F HN 0.092 nan 8.300 nan 0.000 0.480 123 L N -0.071 121.329 121.223 0.296 0.000 2.017 123 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 123 L C 2.475 179.428 176.870 0.139 0.000 1.073 123 L CA 1.715 56.656 54.840 0.168 0.000 0.745 123 L CB -0.740 41.379 42.059 0.100 0.000 0.894 123 L HN -0.101 nan 8.230 nan 0.000 0.432 124 S N -1.696 114.075 115.700 0.119 0.000 2.383 124 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 124 S C 1.899 176.541 174.600 0.070 0.000 1.026 124 S CA 0.787 59.015 58.200 0.047 0.000 0.981 124 S CB -0.534 62.656 63.200 -0.017 0.000 0.818 124 S HN 0.523 nan 8.310 nan 0.000 0.472 125 H N 0.321 119.485 119.070 0.157 0.000 2.352 125 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 125 H C 2.453 177.859 175.328 0.130 0.000 1.097 125 H CA 1.418 57.576 56.048 0.183 0.000 1.311 125 H CB -0.555 29.384 29.762 0.295 0.000 1.377 125 H HN 0.410 nan 8.280 nan 0.000 0.504 126 C N 1.096 120.535 119.300 0.232 0.000 2.413 126 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 126 C C 2.725 177.774 174.990 0.097 0.000 1.228 126 C CA 0.679 59.779 59.018 0.138 0.000 1.731 126 C CB -0.423 27.379 27.740 0.103 0.000 2.042 126 C HN 0.585 nan 8.230 nan 0.000 0.468 127 E N 0.794 121.041 120.200 0.079 0.000 2.058 127 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 127 E C 2.280 178.911 176.600 0.052 0.000 0.997 127 E CA 1.059 57.490 56.400 0.051 0.000 0.801 127 E CB -0.505 29.216 29.700 0.034 0.000 0.746 127 E HN 0.540 nan 8.360 nan 0.000 0.450 128 R N 0.481 121.017 120.500 0.060 0.000 2.152 128 R HA 0.003 4.343 4.340 -0.000 0.000 0.232 128 R C 2.458 178.801 176.300 0.073 0.000 1.117 128 R CA 0.479 56.612 56.100 0.056 0.000 0.981 128 R CB -0.700 29.625 30.300 0.042 0.000 0.870 128 R HN 0.309 nan 8.270 nan 0.000 0.451 129 I N 0.759 121.386 120.570 0.095 0.000 2.252 129 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 129 I C 2.003 178.154 176.117 0.056 0.000 1.102 129 I CA 1.365 62.715 61.300 0.085 0.000 1.385 129 I CB -0.123 37.933 38.000 0.094 0.000 1.064 129 I HN 0.118 nan 8.210 nan 0.000 0.414 130 K N 0.922 121.353 120.400 0.050 0.000 2.062 130 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 130 K C 2.163 178.780 176.600 0.030 0.000 1.051 130 K CA 1.358 57.667 56.287 0.036 0.000 0.941 130 K CB -0.251 32.268 32.500 0.032 0.000 0.719 130 K HN 0.238 nan 8.250 nan 0.000 0.440 131 A N 1.242 124.080 122.820 0.030 0.000 2.121 131 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 131 A C 1.852 179.452 177.584 0.027 0.000 1.154 131 A CA 1.707 53.758 52.037 0.023 0.000 0.679 131 A CB -0.458 18.553 19.000 0.018 0.000 0.795 131 A HN 0.434 nan 8.150 nan 0.000 0.458 132 T N -4.183 110.392 114.554 0.035 0.000 3.200 132 T HA 0.170 4.520 4.350 -0.000 0.000 0.284 132 T C 0.027 174.748 174.700 0.034 0.000 1.009 132 T CA 0.106 62.227 62.100 0.036 0.000 0.907 132 T CB -0.520 68.375 68.868 0.045 0.000 1.120 132 T HN 0.393 nan 8.240 nan 0.000 0.534 133 N N 1.835 120.553 118.700 0.031 0.000 2.714 133 N HA -0.195 4.545 4.740 -0.000 0.000 0.253 133 N C 1.194 176.721 175.510 0.028 0.000 1.024 133 N CA 1.152 54.218 53.050 0.026 0.000 0.726 133 N CB -1.825 36.675 38.487 0.021 0.000 0.908 133 N HN 1.162 nan 8.380 nan 0.000 0.542 134 G N -0.992 107.829 108.800 0.036 0.000 2.168 134 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.263 134 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.263 134 G C 1.076 176.001 174.900 0.041 0.000 0.977 134 G CA 1.209 46.331 45.100 0.038 0.000 0.659 134 G HN 0.580 nan 8.290 nan 0.000 0.533 135 K N 0.015 120.442 120.400 0.044 0.000 2.007 135 K HA 0.040 4.360 4.320 -0.000 0.000 0.206 135 K C 0.580 177.219 176.600 0.065 0.000 1.047 135 K CA 0.917 57.232 56.287 0.046 0.000 0.937 135 K CB -0.105 32.420 32.500 0.042 0.000 0.718 135 K HN 0.373 nan 8.250 nan 0.000 0.438 136 D N 0.715 121.161 120.400 0.076 0.000 2.458 136 D HA 0.023 4.663 4.640 -0.000 0.000 0.243 136 D C 0.340 176.727 176.300 0.145 0.000 1.146 136 D CA 0.653 54.711 54.000 0.097 0.000 0.877 136 D CB 0.742 41.590 40.800 0.080 0.000 1.176 136 D HN 0.046 nan 8.370 nan 0.000 0.461 137 R N 0.626 121.231 120.500 0.175 0.000 2.566 137 R HA 0.252 4.592 4.340 -0.000 0.000 0.388 137 R C -0.921 175.606 176.300 0.379 0.000 0.989 137 R CA -0.167 56.081 56.100 0.247 0.000 1.164 137 R CB 0.965 31.355 30.300 0.150 0.000 1.459 137 R HN 0.144 nan 8.270 nan 0.000 0.553 138 V N 1.633 121.719 119.914 0.287 0.000 2.808 138 V HA 0.458 4.578 4.120 -0.000 0.000 0.308 138 V C -0.915 175.190 176.094 0.018 0.000 1.099 138 V CA -0.868 61.589 62.300 0.262 0.000 0.920 138 V CB 2.902 34.841 31.823 0.193 0.000 1.014 138 V HN 0.018 nan 8.190 nan 0.000 0.425 139 I N 4.597 125.150 120.570 -0.028 0.000 2.439 139 I HA 0.533 4.703 4.170 -0.000 0.000 0.285 139 I C -0.436 175.548 176.117 -0.222 0.000 1.021 139 I CA -0.350 60.785 61.300 -0.275 0.000 1.091 139 I CB 1.634 39.306 38.000 -0.546 0.000 1.242 139 I HN 0.661 nan 8.210 nan 0.000 0.439 140 M N 6.510 125.924 119.600 -0.311 0.000 2.326 140 M HA 0.396 4.876 4.480 -0.000 0.000 0.306 140 M C -1.704 174.255 176.300 -0.569 0.000 1.054 140 M CA -0.581 54.565 55.300 -0.256 0.000 0.922 140 M CB 2.076 34.640 32.600 -0.060 0.000 1.632 140 M HN 0.638 nan 8.290 nan 0.000 0.436 141 H N 4.728 123.418 119.070 -0.634 0.000 2.547 141 H HA 0.721 5.277 4.556 -0.000 0.000 0.342 141 H C -1.521 173.580 175.328 -0.378 0.000 1.048 141 H CA -0.630 54.937 56.048 -0.803 0.000 1.204 141 H CB 1.249 30.384 29.762 -1.046 0.000 1.493 141 H HN 0.913 nan 8.280 nan 0.000 0.511 142 C N 3.085 121.871 119.300 -0.856 0.000 3.288 142 C HA 0.432 4.892 4.460 -0.000 0.000 0.318 142 C C -0.645 174.059 174.990 -0.477 0.000 1.356 142 C CA -0.977 57.614 59.018 -0.712 0.000 1.359 142 C CB 0.964 28.556 27.740 -0.248 0.000 1.688 142 C HN 1.039 nan 8.230 nan 0.000 0.467 143 H N 1.373 120.254 119.070 -0.314 0.000 2.745 143 H HA 0.496 5.052 4.556 -0.000 0.000 0.235 143 H C 0.874 176.099 175.328 -0.173 0.000 1.815 143 H CA 0.064 56.027 56.048 -0.142 0.000 1.321 143 H CB 0.350 30.105 29.762 -0.013 0.000 1.716 143 H HN 0.940 nan 8.280 nan 0.000 0.546 144 A N 2.315 124.934 122.820 -0.336 0.000 2.496 144 A HA -0.027 4.293 4.320 -0.000 0.000 0.278 144 A C 1.600 179.068 177.584 -0.193 0.000 1.137 144 A CA -0.156 51.476 52.037 -0.674 0.000 0.805 144 A CB -0.142 18.363 19.000 -0.824 0.000 1.077 144 A HN 0.708 nan 8.150 nan 0.000 0.513 145 T N 2.648 117.204 114.554 0.003 0.000 2.592 145 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 145 T C 1.786 176.528 174.700 0.070 0.000 1.060 145 T CA 2.202 64.358 62.100 0.092 0.000 1.167 145 T CB -0.322 68.637 68.868 0.152 0.000 0.863 145 T HN 0.791 nan 8.240 nan 0.000 0.431 146 N N 0.718 119.450 118.700 0.054 0.000 2.216 146 N HA 0.009 4.748 4.740 -0.000 0.000 0.183 146 N C 1.782 177.346 175.510 0.089 0.000 1.017 146 N CA 0.597 53.688 53.050 0.068 0.000 0.861 146 N CB -0.326 38.194 38.487 0.055 0.000 0.986 146 N HN 0.153 nan 8.380 nan 0.000 0.428 147 L N 1.868 123.109 121.223 0.031 0.000 2.042 147 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 147 L C 2.219 179.171 176.870 0.137 0.000 1.076 147 L CA 1.069 55.947 54.840 0.065 0.000 0.749 147 L CB -1.002 40.997 42.059 -0.099 0.000 0.893 147 L HN 0.115 nan 8.230 nan 0.000 0.432 148 I N -0.942 119.697 120.570 0.115 0.000 2.142 148 I HA -0.329 3.841 4.170 -0.000 0.000 0.240 148 I C 2.609 178.964 176.117 0.396 0.000 1.078 148 I CA 1.252 62.688 61.300 0.226 0.000 1.343 148 I CB -0.554 37.576 38.000 0.218 0.000 1.046 148 I HN 0.221 nan 8.210 nan 0.000 0.405 149 A N 1.130 124.123 122.820 0.288 0.000 1.873 149 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 149 A C 2.314 180.131 177.584 0.387 0.000 1.193 149 A CA 1.713 53.916 52.037 0.276 0.000 0.629 149 A CB -1.143 17.935 19.000 0.130 0.000 0.826 149 A HN 0.420 nan 8.150 nan 0.000 0.447 150 L N 0.095 121.507 121.223 0.315 0.000 2.129 150 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 150 L C 2.793 179.886 176.870 0.371 0.000 1.087 150 L CA 1.820 56.837 54.840 0.295 0.000 0.757 150 L CB -0.952 41.254 42.059 0.245 0.000 0.896 150 L HN 0.725 nan 8.230 nan 0.000 0.434 151 T N -4.494 110.327 114.554 0.445 0.000 3.098 151 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 151 T C 1.207 176.051 174.700 0.240 0.000 1.145 151 T CA 0.753 63.020 62.100 0.279 0.000 1.092 151 T CB -0.326 68.479 68.868 -0.104 0.000 0.908 151 T HN 0.303 nan 8.240 nan 0.000 0.526 152 Y N -0.304 120.196 120.300 0.333 0.000 2.449 152 Y HA 0.481 5.031 4.550 -0.000 0.000 0.254 152 Y C 2.060 178.063 175.900 0.171 0.000 1.140 152 Y CA -0.503 57.801 58.100 0.340 0.000 1.272 152 Y CB 0.671 39.272 38.460 0.234 0.000 1.114 152 Y HN 0.158 nan 8.280 nan 0.000 0.525 153 V N -1.179 118.897 119.914 0.270 0.000 3.371 153 V HA 0.137 4.257 4.120 -0.000 0.000 0.246 153 V C 0.543 176.632 176.094 -0.007 0.000 1.303 153 V CA 0.102 62.463 62.300 0.102 0.000 1.156 153 V CB 0.398 32.258 31.823 0.062 0.000 0.929 153 V HN -0.027 nan 8.190 nan 0.000 0.459 154 L N 0.494 121.706 121.223 -0.018 0.000 2.416 154 L HA 0.413 4.753 4.340 -0.000 0.000 0.262 154 L C 0.456 177.329 176.870 0.006 0.000 1.093 154 L CA -0.255 54.510 54.840 -0.125 0.000 0.801 154 L CB 0.940 42.739 42.059 -0.432 0.000 1.191 154 L HN 0.173 nan 8.230 nan 0.000 0.459 155 E N 1.198 121.392 120.200 -0.010 0.000 2.299 155 E HA -0.006 4.344 4.350 -0.000 0.000 0.272 155 E C -0.365 176.313 176.600 0.131 0.000 1.043 155 E CA -0.026 56.401 56.400 0.045 0.000 0.895 155 E CB 0.293 30.001 29.700 0.015 0.000 1.011 155 E HN 0.457 nan 8.360 nan 0.000 0.432 156 N N 4.719 123.490 118.700 0.119 0.000 3.127 156 N HA -0.042 4.698 4.740 -0.000 0.000 0.317 156 N C -0.832 174.702 175.510 0.040 0.000 1.242 156 N CA 0.085 53.194 53.050 0.099 0.000 1.203 156 N CB 0.150 38.629 38.487 -0.013 0.000 1.462 156 N HN 0.366 nan 8.380 nan 0.000 0.546 157 D N 0.479 120.927 120.400 0.080 0.000 2.505 157 D HA 0.089 4.729 4.640 -0.000 0.000 0.250 157 D C 0.750 177.061 176.300 0.019 0.000 1.164 157 D CA -0.433 53.582 54.000 0.024 0.000 0.870 157 D CB 1.276 42.089 40.800 0.022 0.000 1.160 157 D HN 0.024 nan 8.370 nan 0.000 0.549 158 T N 2.701 117.224 114.554 -0.052 0.000 2.634 158 T HA -0.329 4.021 4.350 -0.000 0.000 0.256 158 T C 1.813 176.480 174.700 -0.056 0.000 1.131 158 T CA 2.721 64.763 62.100 -0.098 0.000 1.149 158 T CB -0.284 68.512 68.868 -0.119 0.000 0.849 158 T HN 0.672 nan 8.240 nan 0.000 0.457 159 A N 0.980 123.779 122.820 -0.035 0.000 1.858 159 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 159 A C 2.747 180.289 177.584 -0.070 0.000 1.190 159 A CA 2.489 54.492 52.037 -0.057 0.000 0.617 159 A CB -1.135 17.853 19.000 -0.021 0.000 0.827 159 A HN 0.621 nan 8.150 nan 0.000 0.443 160 V N -3.824 116.077 119.914 -0.021 0.000 2.358 160 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 160 V C 2.259 178.334 176.094 -0.031 0.000 1.047 160 V CA 2.093 64.376 62.300 -0.029 0.000 1.035 160 V CB -1.166 30.644 31.823 -0.022 0.000 0.658 160 V HN 0.331 nan 8.190 nan 0.000 0.452 161 F N 2.120 122.007 119.950 -0.105 0.000 2.102 161 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 161 F C 2.632 178.337 175.800 -0.159 0.000 1.105 161 F CA 2.411 60.351 58.000 -0.100 0.000 1.239 161 F CB -0.784 38.150 39.000 -0.110 0.000 0.991 161 F HN 0.133 nan 8.300 nan 0.000 0.474 162 T N -0.248 114.302 114.554 -0.008 0.000 2.720 162 T HA -0.271 4.079 4.350 -0.000 0.000 0.268 162 T C 1.995 176.346 174.700 -0.581 0.000 1.037 162 T CA 1.736 63.636 62.100 -0.332 0.000 1.144 162 T CB -0.284 68.273 68.868 -0.518 0.000 0.864 162 T HN 0.047 nan 8.240 nan 0.000 0.444 163 R N 1.149 121.420 120.500 -0.381 0.000 2.081 163 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 163 R C 2.418 178.694 176.300 -0.041 0.000 1.131 163 R CA 1.433 57.409 56.100 -0.206 0.000 0.960 163 R CB -0.676 29.577 30.300 -0.079 0.000 0.856 163 R HN 0.226 nan 8.270 nan 0.000 0.436 164 Q N 0.381 120.150 119.800 -0.053 0.000 2.084 164 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 164 Q C 2.216 178.240 176.000 0.040 0.000 0.978 164 Q CA 1.628 57.427 55.803 -0.008 0.000 0.844 164 Q CB -0.320 28.369 28.738 -0.083 0.000 0.898 164 Q HN 0.414 nan 8.270 nan 0.000 0.426 165 L N -1.287 119.975 121.223 0.065 0.000 2.131 165 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 165 L C 2.214 179.247 176.870 0.273 0.000 1.092 165 L CA 0.767 55.725 54.840 0.196 0.000 0.759 165 L CB -0.451 41.811 42.059 0.338 0.000 0.903 165 L HN 0.294 nan 8.230 nan 0.000 0.435 166 W N 0.791 122.125 121.300 0.056 0.000 2.409 166 W HA -0.102 4.558 4.660 -0.000 0.000 0.299 166 W C 2.505 178.995 176.519 -0.047 0.000 1.203 166 W CA 0.590 57.897 57.345 -0.064 0.000 1.298 166 W CB -0.706 28.712 29.460 -0.070 0.000 1.127 166 W HN 0.225 nan 8.180 nan 0.000 0.528 167 E N -0.855 119.480 120.200 0.225 0.000 2.204 167 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 167 E C 2.314 178.955 176.600 0.067 0.000 0.989 167 E CA 1.118 57.589 56.400 0.119 0.000 0.824 167 E CB -0.627 29.131 29.700 0.097 0.000 0.756 167 E HN 0.196 nan 8.360 nan 0.000 0.477 168 G N -0.073 108.768 108.800 0.068 0.000 2.708 168 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.210 168 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.210 168 G C 0.153 175.072 174.900 0.032 0.000 1.141 168 G CA 0.203 45.318 45.100 0.026 0.000 0.788 168 G HN 0.041 nan 8.290 nan 0.000 0.531 169 S N -1.953 113.771 115.700 0.040 0.000 2.482 169 S HA 0.171 4.641 4.470 -0.000 0.000 0.295 169 S C 0.812 175.398 174.600 -0.024 0.000 1.038 169 S CA -0.430 57.779 58.200 0.016 0.000 0.968 169 S CB 0.616 63.839 63.200 0.038 0.000 1.182 169 S HN 0.098 nan 8.310 nan 0.000 0.441 170 T N 2.475 117.003 114.554 -0.043 0.000 2.653 170 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 170 T C 1.493 176.085 174.700 -0.181 0.000 1.037 170 T CA 1.972 64.017 62.100 -0.091 0.000 1.159 170 T CB -0.210 68.618 68.868 -0.068 0.000 0.859 170 T HN 0.689 nan 8.240 nan 0.000 0.449 171 E N -0.042 120.056 120.200 -0.171 0.000 2.427 171 E HA -0.026 4.324 4.350 -0.000 0.000 0.196 171 E C 2.376 178.783 176.600 -0.322 0.000 1.028 171 E CA 0.313 56.557 56.400 -0.260 0.000 0.864 171 E CB -0.361 29.230 29.700 -0.181 0.000 0.813 171 E HN 0.531 nan 8.360 nan 0.000 0.514 172 C N 1.486 120.609 119.300 -0.295 0.000 2.398 172 C HA -0.172 4.288 4.460 -0.000 0.000 0.276 172 C C 2.525 176.955 174.990 -0.934 0.000 1.222 172 C CA 0.463 59.139 59.018 -0.570 0.000 1.746 172 C CB -0.988 26.580 27.740 -0.285 0.000 2.039 172 C HN 0.501 nan 8.230 nan 0.000 0.470 173 L N 1.030 121.728 121.223 -0.874 0.000 2.042 173 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 173 L C 2.381 178.786 176.870 -0.774 0.000 1.076 173 L CA 2.168 56.215 54.840 -1.322 0.000 0.749 173 L CB -1.062 40.276 42.059 -1.201 0.000 0.893 173 L HN 0.262 nan 8.230 nan 0.000 0.432 174 V N -0.725 118.827 119.914 -0.603 0.000 2.453 174 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 174 V C 2.709 178.631 176.094 -0.287 0.000 1.048 174 V CA 1.236 63.257 62.300 -0.465 0.000 1.049 174 V CB -0.221 31.179 31.823 -0.705 0.000 0.672 174 V HN 0.276 nan 8.190 nan 0.000 0.457 175 V N 0.133 119.885 119.914 -0.271 0.000 2.453 175 V HA -0.094 4.026 4.120 -0.000 0.000 0.247 175 V C 1.080 177.266 176.094 0.154 0.000 1.048 175 V CA 1.649 63.927 62.300 -0.037 0.000 1.049 175 V CB -0.584 31.284 31.823 0.074 0.000 0.672 175 V HN 0.730 nan 8.190 nan 0.000 0.457 176 F N -1.215 118.777 119.950 0.071 0.000 2.646 176 F HA 0.524 5.051 4.527 -0.000 0.000 0.336 176 F C -1.734 174.237 175.800 0.285 0.000 1.437 176 F CA -2.698 55.398 58.000 0.160 0.000 1.142 176 F CB -0.065 39.041 39.000 0.177 0.000 1.530 176 F HN -0.075 nan 8.300 nan 0.000 0.591 177 P HA -0.177 nan 4.420 nan 0.000 0.219 177 P C 0.396 177.928 177.300 0.386 0.000 1.146 177 P CA 1.402 64.578 63.100 0.127 0.000 0.808 177 P CB 0.408 32.104 31.700 -0.008 0.000 0.779 178 D N -0.224 120.373 120.400 0.328 0.000 2.363 178 D HA 0.165 4.805 4.640 -0.000 0.000 0.226 178 D C 1.424 177.967 176.300 0.406 0.000 1.020 178 D CA 0.984 55.144 54.000 0.266 0.000 0.892 178 D CB -0.440 40.433 40.800 0.122 0.000 0.900 178 D HN 0.217 nan 8.370 nan 0.000 0.531 179 G N 0.127 109.273 108.800 0.577 0.000 2.804 179 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.230 179 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.230 179 G C -0.348 174.761 174.900 0.350 0.000 1.386 179 G CA -0.209 45.145 45.100 0.424 0.000 0.875 179 G HN 0.585 nan 8.290 nan 0.000 0.557 180 V N 0.350 120.274 119.914 0.016 0.000 2.540 180 V HA 0.875 4.995 4.120 -0.000 0.000 0.302 180 V C 0.804 176.550 176.094 -0.580 0.000 1.035 180 V CA 0.644 62.792 62.300 -0.254 0.000 0.873 180 V CB 1.473 33.115 31.823 -0.302 0.000 0.992 180 V HN 2.289 nan 8.190 nan 0.000 0.428 181 G N 6.388 114.683 108.800 -0.842 0.000 2.415 181 G HA2 0.580 4.540 3.960 -0.000 0.000 0.269 181 G HA3 0.580 4.540 3.960 -0.000 0.000 0.269 181 G C -0.644 173.998 174.900 -0.429 0.000 1.209 181 G CA -0.545 44.095 45.100 -0.768 0.000 0.835 181 G HN 0.701 nan 8.290 nan 0.000 0.534 182 I N 2.391 122.760 120.570 -0.334 0.000 2.418 182 I HA 0.342 4.512 4.170 -0.000 0.000 0.287 182 I C 0.110 176.113 176.117 -0.191 0.000 1.008 182 I CA -0.622 60.504 61.300 -0.290 0.000 1.104 182 I CB 1.198 39.021 38.000 -0.294 0.000 1.264 182 I HN 0.241 nan 8.210 nan 0.000 0.438 183 L N 7.168 128.294 121.223 -0.162 0.000 2.387 183 L HA 0.557 4.897 4.340 -0.000 0.000 0.266 183 L C -1.975 174.799 176.870 -0.160 0.000 1.059 183 L CA -1.646 53.103 54.840 -0.152 0.000 0.801 183 L CB 1.444 43.395 42.059 -0.181 0.000 1.223 183 L HN 0.349 nan 8.230 nan 0.000 0.456 184 P HA -0.034 nan 4.420 nan 0.000 0.276 184 P C -0.974 176.280 177.300 -0.077 0.000 1.252 184 P CA -0.617 62.444 63.100 -0.064 0.000 0.802 184 P CB 0.574 32.261 31.700 -0.022 0.000 1.035 185 W N 2.717 123.943 121.300 -0.123 0.000 2.209 185 W HA 0.185 4.845 4.660 -0.000 0.000 0.344 185 W C -0.522 175.919 176.519 -0.130 0.000 1.285 185 W CA 0.753 58.043 57.345 -0.092 0.000 1.267 185 W CB 0.141 29.678 29.460 0.129 0.000 1.167 185 W HN 0.219 nan 8.180 nan 0.000 0.574 186 M N 5.098 123.909 119.600 -1.315 0.000 2.520 186 M HA 0.149 4.629 4.480 -0.000 0.000 0.280 186 M C -0.956 174.328 176.300 -1.694 0.000 1.232 186 M CA -1.187 53.398 55.300 -1.192 0.000 0.892 186 M CB 1.848 33.985 32.600 -0.773 0.000 1.728 186 M HN -0.040 nan 8.290 nan 0.000 0.475 187 V N 4.604 123.920 119.914 -0.997 0.000 2.458 187 V HA 0.090 4.210 4.120 -0.000 0.000 0.287 187 V C -1.755 174.048 176.094 -0.485 0.000 1.009 187 V CA -0.612 61.357 62.300 -0.553 0.000 1.091 187 V CB -0.470 31.261 31.823 -0.154 0.000 0.960 187 V HN 0.579 nan 8.190 nan 0.000 0.476 188 P HA 0.194 nan 4.420 nan 0.000 0.272 188 P C 0.976 178.192 177.300 -0.139 0.000 1.240 188 P CA 0.883 63.819 63.100 -0.273 0.000 0.791 188 P CB 0.877 32.599 31.700 0.036 0.000 0.978 189 G N -0.282 108.465 108.800 -0.088 0.000 2.347 189 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.247 189 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.247 189 G C 0.544 175.405 174.900 -0.065 0.000 1.037 189 G CA 0.794 45.875 45.100 -0.031 0.000 0.622 189 G HN 0.955 nan 8.290 nan 0.000 0.521 190 T N -1.524 112.957 114.554 -0.120 0.000 2.701 190 T HA 0.484 4.834 4.350 -0.000 0.000 0.303 190 T C 0.843 175.475 174.700 -0.113 0.000 1.030 190 T CA 0.911 62.945 62.100 -0.110 0.000 1.010 190 T CB 1.012 69.797 68.868 -0.139 0.000 1.007 190 T HN 0.043 nan 8.240 nan 0.000 0.532 191 D N 0.075 120.422 120.400 -0.088 0.000 2.333 191 D HA 0.255 4.895 4.640 -0.000 0.000 0.208 191 D C 2.228 178.465 176.300 -0.105 0.000 0.984 191 D CA 0.826 54.781 54.000 -0.076 0.000 0.873 191 D CB -0.278 40.495 40.800 -0.044 0.000 0.935 191 D HN 0.678 nan 8.370 nan 0.000 0.521 192 A N 0.682 123.425 122.820 -0.129 0.000 1.877 192 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 192 A C 2.119 179.577 177.584 -0.210 0.000 1.186 192 A CA 0.863 52.812 52.037 -0.148 0.000 0.620 192 A CB -0.686 18.224 19.000 -0.150 0.000 0.822 192 A HN 0.332 nan 8.150 nan 0.000 0.443 193 I N -0.732 119.659 120.570 -0.298 0.000 2.439 193 I HA -0.073 4.097 4.170 -0.000 0.000 0.251 193 I C 2.259 178.188 176.117 -0.313 0.000 1.139 193 I CA 1.137 62.171 61.300 -0.443 0.000 1.438 193 I CB -0.279 37.273 38.000 -0.747 0.000 1.085 193 I HN 0.328 nan 8.210 nan 0.000 0.427 194 G N -0.139 108.540 108.800 -0.202 0.000 2.421 194 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 194 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 194 G C 1.452 176.288 174.900 -0.106 0.000 1.171 194 G CA 0.575 45.604 45.100 -0.118 0.000 0.775 194 G HN 0.324 nan 8.290 nan 0.000 0.543 195 Q N 0.486 120.227 119.800 -0.099 0.000 1.993 195 Q HA 0.084 4.424 4.340 -0.000 0.000 0.202 195 Q C 2.949 178.895 176.000 -0.090 0.000 0.984 195 Q CA 1.956 57.714 55.803 -0.076 0.000 0.837 195 Q CB -0.721 27.974 28.738 -0.070 0.000 0.902 195 Q HN 0.393 nan 8.270 nan 0.000 0.423 196 A N -0.492 122.252 122.820 -0.126 0.000 1.892 196 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 196 A C 2.294 179.811 177.584 -0.111 0.000 1.188 196 A CA 2.272 54.233 52.037 -0.127 0.000 0.631 196 A CB -1.220 17.671 19.000 -0.183 0.000 0.822 196 A HN 0.473 nan 8.150 nan 0.000 0.447 197 T N 0.202 114.676 114.554 -0.134 0.000 2.708 197 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 197 T C 2.246 176.877 174.700 -0.114 0.000 1.037 197 T CA 1.764 63.786 62.100 -0.130 0.000 1.146 197 T CB -0.537 68.177 68.868 -0.256 0.000 0.865 197 T HN 0.640 nan 8.240 nan 0.000 0.435 198 A N 1.441 124.204 122.820 -0.096 0.000 1.908 198 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 198 A C 2.281 179.851 177.584 -0.023 0.000 1.181 198 A CA 1.689 53.698 52.037 -0.047 0.000 0.627 198 A CB -0.705 18.281 19.000 -0.023 0.000 0.818 198 A HN 0.587 nan 8.150 nan 0.000 0.445 199 Q N -0.731 119.052 119.800 -0.028 0.000 2.124 199 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 199 Q C 1.875 177.882 176.000 0.011 0.000 0.977 199 Q CA 1.346 57.143 55.803 -0.011 0.000 0.850 199 Q CB -0.162 28.565 28.738 -0.019 0.000 0.901 199 Q HN 0.598 nan 8.270 nan 0.000 0.429 200 E N 0.242 120.448 120.200 0.011 0.000 2.150 200 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 200 E C 1.855 178.525 176.600 0.116 0.000 0.985 200 E CA 0.713 57.158 56.400 0.076 0.000 0.814 200 E CB -0.038 29.668 29.700 0.010 0.000 0.752 200 E HN 0.383 nan 8.360 nan 0.000 0.466 201 M N 0.555 120.178 119.600 0.037 0.000 2.446 201 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 201 M C 1.799 178.114 176.300 0.026 0.000 1.066 201 M CA 1.175 56.494 55.300 0.032 0.000 1.087 201 M CB -0.604 31.996 32.600 0.000 0.000 1.406 201 M HN 0.117 nan 8.290 nan 0.000 0.459 202 Q N -0.305 119.505 119.800 0.016 0.000 2.230 202 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 202 Q C 1.779 177.751 176.000 -0.047 0.000 0.963 202 Q CA 1.094 56.894 55.803 -0.005 0.000 0.866 202 Q CB 0.192 28.927 28.738 -0.004 0.000 0.931 202 Q HN 0.507 nan 8.270 nan 0.000 0.452 203 K N -0.979 119.363 120.400 -0.096 0.000 2.287 203 K HA 0.090 4.410 4.320 -0.000 0.000 0.199 203 K C -0.076 176.239 176.600 -0.475 0.000 1.061 203 K CA 0.463 56.553 56.287 -0.328 0.000 0.976 203 K CB 0.505 32.700 32.500 -0.509 0.000 0.898 203 K HN 0.188 nan 8.250 nan 0.000 0.492 204 H N -1.296 117.779 119.070 0.009 0.000 2.679 204 H HA 0.168 4.724 4.556 -0.000 0.000 0.367 204 H C 0.302 175.626 175.328 -0.006 0.000 1.162 204 H CA -0.729 55.325 56.048 0.011 0.000 1.181 204 H CB 1.860 31.613 29.762 -0.016 0.000 1.693 204 H HN -0.068 nan 8.280 nan 0.000 0.538 205 S N 0.909 116.685 115.700 0.127 0.000 2.556 205 S HA 0.202 4.672 4.470 -0.000 0.000 0.216 205 S C -0.005 174.586 174.600 -0.016 0.000 0.970 205 S CA -0.100 58.130 58.200 0.050 0.000 0.912 205 S CB 0.167 63.403 63.200 0.060 0.000 0.790 205 S HN 0.250 nan 8.310 nan 0.000 0.504 206 L N 1.840 123.043 121.223 -0.035 0.000 2.438 206 L HA 0.673 5.013 4.340 -0.000 0.000 0.270 206 L C -1.317 175.435 176.870 -0.196 0.000 0.972 206 L CA -0.674 54.063 54.840 -0.173 0.000 0.831 206 L CB 2.068 43.929 42.059 -0.329 0.000 1.273 206 L HN 0.081 nan 8.230 nan 0.000 0.405 207 V N 5.435 125.220 119.914 -0.215 0.000 2.709 207 V HA 0.551 4.671 4.120 -0.000 0.000 0.308 207 V C -0.325 175.583 176.094 -0.309 0.000 1.062 207 V CA -0.684 61.467 62.300 -0.247 0.000 0.901 207 V CB 2.166 33.881 31.823 -0.181 0.000 1.003 207 V HN 0.543 nan 8.190 nan 0.000 0.425 208 L N 3.049 124.080 121.223 -0.320 0.000 2.325 208 L HA 0.549 4.889 4.340 -0.000 0.000 0.278 208 L C -1.250 175.569 176.870 -0.085 0.000 1.023 208 L CA -0.399 54.250 54.840 -0.318 0.000 0.811 208 L CB 1.962 43.715 42.059 -0.509 0.000 1.249 208 L HN 0.582 nan 8.230 nan 0.000 0.431 209 W N 3.182 124.305 121.300 -0.294 0.000 2.363 209 W HA 0.389 5.049 4.660 -0.000 0.000 0.314 209 W C -2.215 174.133 176.519 -0.285 0.000 0.994 209 W CA -3.206 53.953 57.345 -0.310 0.000 1.449 209 W CB 0.331 29.581 29.460 -0.350 0.000 1.248 209 W HN 0.146 nan 8.180 nan 0.000 0.409 210 P HA -0.155 nan 4.420 nan 0.000 0.261 210 P C -0.016 176.941 177.300 -0.572 0.000 1.158 210 P CA 1.000 63.651 63.100 -0.747 0.000 0.758 210 P CB 0.002 31.054 31.700 -1.080 0.000 0.763 211 F N -1.265 118.684 119.950 -0.002 0.000 3.084 211 F HA -0.306 4.221 4.527 -0.000 0.000 0.286 211 F C 1.057 177.026 175.800 0.282 0.000 0.855 211 F CA 1.040 59.074 58.000 0.056 0.000 1.091 211 F CB -2.319 36.656 39.000 -0.042 0.000 1.177 211 F HN 0.625 nan 8.300 nan 0.000 0.542 212 H N -1.728 117.463 119.070 0.201 0.000 2.460 212 H HA 0.568 5.124 4.556 -0.000 0.000 0.140 212 H C 1.263 176.638 175.328 0.079 0.000 1.101 212 H CA 0.319 56.456 56.048 0.150 0.000 1.101 212 H CB 1.158 31.081 29.762 0.268 0.000 0.893 212 H HN 0.214 nan 8.280 nan 0.000 0.286 213 G N 0.809 109.801 108.800 0.320 0.000 2.450 213 G HA2 0.366 4.326 3.960 -0.000 0.000 0.273 213 G HA3 0.366 4.326 3.960 -0.000 0.000 0.273 213 G C -1.938 172.915 174.900 -0.078 0.000 1.221 213 G CA 0.124 45.319 45.100 0.159 0.000 0.900 213 G HN 0.390 nan 8.290 nan 0.000 0.483 214 V N -0.650 119.160 119.914 -0.175 0.000 3.001 214 V HA 0.906 5.026 4.120 -0.000 0.000 0.314 214 V C -1.726 174.185 176.094 -0.304 0.000 1.099 214 V CA -1.016 61.102 62.300 -0.304 0.000 0.989 214 V CB 2.010 33.619 31.823 -0.356 0.000 1.040 214 V HN 0.723 nan 8.190 nan 0.000 0.434 215 F N 2.456 122.083 119.950 -0.538 0.000 2.518 215 F HA 0.856 5.383 4.527 -0.000 0.000 0.323 215 F C 0.445 176.031 175.800 -0.357 0.000 1.129 215 F CA -0.024 57.676 58.000 -0.499 0.000 0.920 215 F CB 2.260 40.864 39.000 -0.660 0.000 1.160 215 F HN 0.697 nan 8.300 nan 0.000 0.440 216 G N 1.405 110.044 108.800 -0.268 0.000 2.563 216 G HA2 0.543 4.503 3.960 -0.000 0.000 0.302 216 G HA3 0.543 4.503 3.960 -0.000 0.000 0.302 216 G C -1.751 173.070 174.900 -0.132 0.000 1.301 216 G CA -0.768 44.226 45.100 -0.176 0.000 0.965 216 G HN 0.604 nan 8.290 nan 0.000 0.480 217 S N -0.702 114.954 115.700 -0.072 0.000 2.526 217 S HA 0.919 5.389 4.470 -0.000 0.000 0.293 217 S C 0.040 174.644 174.600 0.006 0.000 1.092 217 S CA 0.130 58.302 58.200 -0.047 0.000 0.980 217 S CB 1.638 64.813 63.200 -0.041 0.000 1.048 217 S HN 1.687 nan 8.310 nan 0.000 0.483 218 G N 2.522 111.345 108.800 0.039 0.000 2.608 218 G HA2 0.540 4.500 3.960 -0.000 0.000 0.291 218 G HA3 0.540 4.500 3.960 -0.000 0.000 0.291 218 G C -2.823 172.132 174.900 0.093 0.000 1.425 218 G CA -0.895 44.246 45.100 0.069 0.000 0.787 218 G HN 0.417 nan 8.290 nan 0.000 0.484 219 P HA 0.076 nan 4.420 nan 0.000 0.217 219 P C 0.841 178.206 177.300 0.109 0.000 1.154 219 P CA 1.316 64.470 63.100 0.091 0.000 0.841 219 P CB 0.300 32.041 31.700 0.068 0.000 0.790 220 T N -4.042 110.581 114.554 0.115 0.000 2.916 220 T HA 0.373 4.723 4.350 -0.000 0.000 0.292 220 T C 0.903 175.702 174.700 0.166 0.000 1.055 220 T CA -0.850 61.334 62.100 0.139 0.000 1.009 220 T CB 1.112 70.041 68.868 0.103 0.000 1.118 220 T HN -0.305 nan 8.240 nan 0.000 0.497 221 L N 1.118 122.460 121.223 0.198 0.000 1.971 221 L HA -0.066 4.274 4.340 -0.000 0.000 0.215 221 L C 2.251 179.240 176.870 0.198 0.000 1.072 221 L CA 1.974 56.932 54.840 0.197 0.000 0.758 221 L CB -1.306 40.867 42.059 0.190 0.000 0.889 221 L HN 0.794 nan 8.230 nan 0.000 0.433 222 D N -0.932 119.563 120.400 0.159 0.000 2.149 222 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 222 D C 2.166 178.591 176.300 0.208 0.000 0.990 222 D CA 0.823 54.921 54.000 0.164 0.000 0.839 222 D CB 0.101 40.965 40.800 0.106 0.000 0.948 222 D HN 0.322 nan 8.370 nan 0.000 0.460 223 E N 0.033 120.330 120.200 0.163 0.000 2.031 223 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 223 E C 2.249 178.942 176.600 0.154 0.000 0.994 223 E CA 1.013 57.500 56.400 0.144 0.000 0.800 223 E CB -0.769 28.997 29.700 0.111 0.000 0.752 223 E HN 0.273 nan 8.360 nan 0.000 0.447 224 T N 1.493 116.139 114.554 0.154 0.000 2.684 224 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 224 T C 1.723 176.509 174.700 0.143 0.000 1.036 224 T CA 1.380 63.551 62.100 0.118 0.000 1.148 224 T CB -0.570 68.366 68.868 0.114 0.000 0.863 224 T HN 0.128 nan 8.240 nan 0.000 0.436 225 F N 1.893 121.896 119.950 0.089 0.000 2.126 225 F HA -0.016 4.511 4.527 -0.000 0.000 0.299 225 F C 2.438 178.322 175.800 0.140 0.000 1.096 225 F CA 1.426 59.505 58.000 0.133 0.000 1.255 225 F CB -0.679 38.409 39.000 0.146 0.000 0.997 225 F HN 0.199 nan 8.300 nan 0.000 0.479 226 G N 0.054 109.042 108.800 0.312 0.000 2.443 226 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 226 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 226 G C 1.526 176.486 174.900 0.101 0.000 1.131 226 G CA 0.835 46.063 45.100 0.213 0.000 0.775 226 G HN 0.420 nan 8.290 nan 0.000 0.547 227 L N 0.861 122.125 121.223 0.067 0.000 1.976 227 L HA 0.043 4.383 4.340 -0.000 0.000 0.209 227 L C 2.666 179.479 176.870 -0.095 0.000 1.071 227 L CA 1.538 56.393 54.840 0.025 0.000 0.746 227 L CB -0.595 41.464 42.059 -0.000 0.000 0.890 227 L HN 0.243 nan 8.230 nan 0.000 0.432 228 I N -0.224 120.229 120.570 -0.195 0.000 2.163 228 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 228 I C 2.248 178.163 176.117 -0.337 0.000 1.085 228 I CA 1.692 62.779 61.300 -0.356 0.000 1.347 228 I CB -0.571 37.144 38.000 -0.476 0.000 1.044 228 I HN 0.369 nan 8.210 nan 0.000 0.408 229 D N 0.486 120.751 120.400 -0.224 0.000 2.149 229 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 229 D C 2.094 178.423 176.300 0.048 0.000 0.990 229 D CA 1.527 55.527 54.000 0.001 0.000 0.839 229 D CB 0.046 40.909 40.800 0.105 0.000 0.948 229 D HN 0.205 nan 8.370 nan 0.000 0.460 230 T N -0.530 114.062 114.554 0.063 0.000 2.770 230 T HA -0.020 4.330 4.350 -0.000 0.000 0.263 230 T C 1.924 176.727 174.700 0.171 0.000 1.039 230 T CA 1.412 63.601 62.100 0.148 0.000 1.142 230 T CB -0.434 68.574 68.868 0.234 0.000 0.868 230 T HN 0.228 nan 8.240 nan 0.000 0.435 231 A N 1.623 124.484 122.820 0.068 0.000 1.877 231 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 231 A C 2.197 179.772 177.584 -0.015 0.000 1.186 231 A CA 2.065 54.098 52.037 -0.008 0.000 0.620 231 A CB -0.646 18.132 19.000 -0.370 0.000 0.822 231 A HN 0.475 nan 8.150 nan 0.000 0.443 232 E N 0.154 120.284 120.200 -0.116 0.000 2.153 232 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 232 E C 1.898 178.514 176.600 0.027 0.000 0.988 232 E CA 1.775 58.111 56.400 -0.108 0.000 0.811 232 E CB -0.157 29.368 29.700 -0.292 0.000 0.746 232 E HN 0.442 nan 8.360 nan 0.000 0.466 233 K N 0.033 120.474 120.400 0.069 0.000 2.057 233 K HA -0.005 4.315 4.320 -0.000 0.000 0.206 233 K C 2.212 178.851 176.600 0.066 0.000 1.050 233 K CA 1.638 57.976 56.287 0.086 0.000 0.935 233 K CB -0.953 31.605 32.500 0.097 0.000 0.715 233 K HN 0.097 nan 8.250 nan 0.000 0.439 234 S N -0.395 115.356 115.700 0.085 0.000 2.368 234 S HA -0.090 4.380 4.470 -0.000 0.000 0.225 234 S C 1.960 176.580 174.600 0.034 0.000 1.030 234 S CA 1.378 59.625 58.200 0.079 0.000 0.999 234 S CB -0.592 62.704 63.200 0.160 0.000 0.844 234 S HN 0.457 nan 8.310 nan 0.000 0.459 235 A N 0.980 123.828 122.820 0.047 0.000 1.908 235 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 235 A C 2.162 179.744 177.584 -0.005 0.000 1.181 235 A CA 1.954 54.008 52.037 0.028 0.000 0.627 235 A CB -1.019 18.014 19.000 0.055 0.000 0.818 235 A HN 0.762 nan 8.150 nan 0.000 0.445 236 Q N -0.254 119.555 119.800 0.016 0.000 2.124 236 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 236 Q C 1.867 177.852 176.000 -0.026 0.000 0.977 236 Q CA 1.988 57.799 55.803 0.014 0.000 0.850 236 Q CB -0.224 28.541 28.738 0.045 0.000 0.901 236 Q HN 0.402 nan 8.270 nan 0.000 0.429 237 V N 1.006 120.898 119.914 -0.037 0.000 2.307 237 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 237 V C 2.389 178.387 176.094 -0.160 0.000 1.045 237 V CA 1.536 63.795 62.300 -0.067 0.000 1.024 237 V CB -0.558 31.237 31.823 -0.046 0.000 0.651 237 V HN 0.411 nan 8.190 nan 0.000 0.449 238 L N -0.294 120.791 121.223 -0.231 0.000 2.013 238 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 238 L C 2.519 179.005 176.870 -0.640 0.000 1.073 238 L CA 1.368 55.882 54.840 -0.543 0.000 0.753 238 L CB -0.716 41.046 42.059 -0.495 0.000 0.890 238 L HN 0.211 nan 8.230 nan 0.000 0.432 239 V N -0.087 119.666 119.914 -0.268 0.000 2.332 239 V HA -0.318 3.801 4.120 -0.000 0.000 0.248 239 V C 2.490 178.544 176.094 -0.067 0.000 1.055 239 V CA 1.840 64.085 62.300 -0.092 0.000 1.038 239 V CB -0.530 31.294 31.823 0.001 0.000 0.651 239 V HN 0.443 nan 8.190 nan 0.000 0.450 240 K N -0.393 119.956 120.400 -0.085 0.000 2.001 240 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 240 K C 2.085 178.655 176.600 -0.050 0.000 1.048 240 K CA 1.473 57.733 56.287 -0.045 0.000 0.932 240 K CB -0.501 31.975 32.500 -0.040 0.000 0.715 240 K HN 0.315 nan 8.250 nan 0.000 0.437 241 V N 1.021 120.861 119.914 -0.122 0.000 2.282 241 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 241 V C 2.057 178.165 176.094 0.024 0.000 1.057 241 V CA 1.807 64.050 62.300 -0.094 0.000 1.032 241 V CB -0.713 30.999 31.823 -0.185 0.000 0.645 241 V HN 0.330 nan 8.190 nan 0.000 0.447 242 Y N 0.120 120.418 120.300 -0.004 0.000 2.242 242 Y HA -0.191 4.359 4.550 -0.000 0.000 0.291 242 Y C 2.791 178.689 175.900 -0.003 0.000 1.137 242 Y CA 0.832 58.928 58.100 -0.007 0.000 1.181 242 Y CB -0.239 38.214 38.460 -0.011 0.000 0.989 242 Y HN 0.222 nan 8.280 nan 0.000 0.527 243 S N 0.060 115.848 115.700 0.146 0.000 2.447 243 S HA -0.123 4.347 4.470 -0.000 0.000 0.233 243 S C 1.487 176.121 174.600 0.057 0.000 1.006 243 S CA 1.046 59.296 58.200 0.083 0.000 0.957 243 S CB -0.213 63.018 63.200 0.051 0.000 0.773 243 S HN 0.440 nan 8.310 nan 0.000 0.507 244 M N 0.310 119.943 119.600 0.055 0.000 2.431 244 M HA 0.265 4.745 4.480 -0.000 0.000 0.237 244 M C 1.037 177.364 176.300 0.046 0.000 1.130 244 M CA 0.157 55.481 55.300 0.039 0.000 1.002 244 M CB 0.667 33.282 32.600 0.025 0.000 1.524 244 M HN 0.358 nan 8.290 nan 0.000 0.482 245 G N 0.769 109.608 108.800 0.066 0.000 2.173 245 G HA2 0.070 4.030 3.960 -0.000 0.000 0.174 245 G HA3 0.070 4.030 3.960 -0.000 0.000 0.174 245 G C 0.323 175.267 174.900 0.073 0.000 1.025 245 G CA -0.245 44.889 45.100 0.057 0.000 0.706 245 G HN 0.861 nan 8.290 nan 0.000 0.499 246 G N -0.854 108.026 108.800 0.133 0.000 2.888 246 G HA2 0.047 4.007 3.960 -0.000 0.000 0.441 246 G HA3 0.047 4.007 3.960 -0.000 0.000 0.441 246 G C 0.318 175.287 174.900 0.116 0.000 1.461 246 G CA 0.064 45.267 45.100 0.172 0.000 0.897 246 G HN 1.204 nan 8.290 nan 0.000 0.547 247 M N 0.731 120.404 119.600 0.122 0.000 2.228 247 M HA 0.219 4.699 4.480 -0.000 0.000 0.351 247 M C 1.595 177.925 176.300 0.049 0.000 1.233 247 M CA 0.360 55.704 55.300 0.073 0.000 1.129 247 M CB 1.294 33.941 32.600 0.077 0.000 1.604 247 M HN 0.782 nan 8.290 nan 0.000 0.457 248 K N 2.171 122.592 120.400 0.035 0.000 2.108 248 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 248 K C 0.520 177.135 176.600 0.026 0.000 1.036 248 K CA 0.785 57.088 56.287 0.027 0.000 0.965 248 K CB 0.502 33.014 32.500 0.021 0.000 0.804 248 K HN 0.751 nan 8.250 nan 0.000 0.454 249 Q N -0.242 119.572 119.800 0.024 0.000 2.633 249 Q HA 0.422 4.762 4.340 -0.000 0.000 0.292 249 Q C -0.638 175.377 176.000 0.026 0.000 1.089 249 Q CA -0.753 55.064 55.803 0.024 0.000 0.811 249 Q CB 1.851 30.600 28.738 0.019 0.000 1.472 249 Q HN 0.145 nan 8.270 nan 0.000 0.464 250 T N -1.481 113.089 114.554 0.027 0.000 2.661 250 T HA 0.447 4.797 4.350 -0.000 0.000 0.303 250 T C -1.242 173.476 174.700 0.029 0.000 1.658 250 T CA -0.718 61.400 62.100 0.029 0.000 0.974 250 T CB 0.704 69.597 68.868 0.041 0.000 1.857 250 T HN 0.515 nan 8.240 nan 0.000 0.475 251 I N 3.408 123.999 120.570 0.034 0.000 2.416 251 I HA 0.300 4.470 4.170 -0.000 0.000 0.288 251 I C 1.252 177.394 176.117 0.041 0.000 1.051 251 I CA -0.435 60.884 61.300 0.031 0.000 1.375 251 I CB 1.262 39.279 38.000 0.029 0.000 1.407 251 I HN 0.709 nan 8.210 nan 0.000 0.516 252 S N 6.416 122.136 115.700 0.033 0.000 2.608 252 S HA 0.185 4.655 4.470 -0.000 0.000 0.261 252 S C 1.184 175.811 174.600 0.046 0.000 1.314 252 S CA -0.468 57.755 58.200 0.037 0.000 0.992 252 S CB 1.314 64.531 63.200 0.027 0.000 0.935 252 S HN 0.754 nan 8.310 nan 0.000 0.564 253 R N 0.594 121.124 120.500 0.050 0.000 2.073 253 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 253 R C 2.172 178.497 176.300 0.042 0.000 1.134 253 R CA 1.836 57.972 56.100 0.061 0.000 0.952 253 R CB -0.505 29.830 30.300 0.058 0.000 0.850 253 R HN 0.878 nan 8.270 nan 0.000 0.433 254 E N 0.173 120.391 120.200 0.030 0.000 2.085 254 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 254 E C 1.959 178.565 176.600 0.010 0.000 0.994 254 E CA 1.537 57.948 56.400 0.019 0.000 0.801 254 E CB -0.014 29.696 29.700 0.016 0.000 0.743 254 E HN 0.507 nan 8.360 nan 0.000 0.453 255 E N 0.657 120.863 120.200 0.011 0.000 2.077 255 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 255 E C 2.241 178.830 176.600 -0.017 0.000 0.989 255 E CA 0.737 57.138 56.400 0.002 0.000 0.800 255 E CB -0.051 29.653 29.700 0.006 0.000 0.746 255 E HN 0.218 nan 8.360 nan 0.000 0.452 256 L N 0.637 121.848 121.223 -0.019 0.000 2.017 256 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 256 L C 2.478 179.291 176.870 -0.095 0.000 1.073 256 L CA 1.036 55.830 54.840 -0.077 0.000 0.745 256 L CB -0.399 41.641 42.059 -0.032 0.000 0.894 256 L HN 0.181 nan 8.230 nan 0.000 0.432 257 I N -0.149 120.397 120.570 -0.039 0.000 2.264 257 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 257 I C 2.769 178.870 176.117 -0.026 0.000 1.111 257 I CA 1.182 62.464 61.300 -0.031 0.000 1.382 257 I CB -0.422 37.578 38.000 0.001 0.000 1.060 257 I HN 0.225 nan 8.210 nan 0.000 0.418 258 A N 0.593 123.404 122.820 -0.016 0.000 1.898 258 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 258 A C 2.238 179.828 177.584 0.009 0.000 1.181 258 A CA 1.374 53.408 52.037 -0.004 0.000 0.620 258 A CB -0.750 18.250 19.000 0.000 0.000 0.819 258 A HN 0.375 nan 8.150 nan 0.000 0.442 259 L N 0.231 121.453 121.223 -0.001 0.000 2.012 259 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 259 L C 2.372 179.286 176.870 0.074 0.000 1.073 259 L CA 2.441 57.304 54.840 0.039 0.000 0.748 259 L CB -1.078 40.937 42.059 -0.074 0.000 0.891 259 L HN 0.295 nan 8.230 nan 0.000 0.431 260 G N -0.854 107.919 108.800 -0.046 0.000 2.421 260 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 260 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 260 G C 1.676 176.589 174.900 0.022 0.000 1.171 260 G CA 0.788 45.857 45.100 -0.052 0.000 0.775 260 G HN 0.390 nan 8.290 nan 0.000 0.543 261 K N 0.043 120.447 120.400 0.007 0.000 2.009 261 K HA -0.142 4.178 4.320 -0.000 0.000 0.210 261 K C 2.584 179.180 176.600 -0.007 0.000 1.049 261 K CA 1.384 57.671 56.287 -0.000 0.000 0.929 261 K CB -0.159 32.336 32.500 -0.009 0.000 0.714 261 K HN 0.137 nan 8.250 nan 0.000 0.440 262 R N 0.732 121.229 120.500 -0.005 0.000 2.159 262 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 262 R C 1.197 177.335 176.300 -0.269 0.000 1.131 262 R CA 1.489 57.518 56.100 -0.119 0.000 0.982 262 R CB -0.343 29.891 30.300 -0.110 0.000 0.868 262 R HN 0.101 nan 8.270 nan 0.000 0.453 263 F N -0.157 119.755 119.950 -0.063 0.000 2.639 263 F HA 0.378 4.905 4.527 -0.000 0.000 0.300 263 F C 1.127 176.896 175.800 -0.051 0.000 1.109 263 F CA 0.148 58.113 58.000 -0.058 0.000 1.335 263 F CB 0.429 39.383 39.000 -0.076 0.000 1.014 263 F HN 0.216 nan 8.300 nan 0.000 0.537 264 G N 1.889 110.720 108.800 0.052 0.000 2.386 264 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.295 264 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.295 264 G C -0.536 174.390 174.900 0.042 0.000 0.979 264 G CA 0.444 45.561 45.100 0.028 0.000 1.193 264 G HN 0.303 nan 8.290 nan 0.000 0.508 265 V N 0.141 120.076 119.914 0.035 0.000 2.841 265 V HA 0.833 4.953 4.120 -0.000 0.000 0.310 265 V C 0.206 176.294 176.094 -0.010 0.000 1.090 265 V CA 0.039 62.346 62.300 0.012 0.000 0.930 265 V CB 2.544 34.364 31.823 -0.005 0.000 1.014 265 V HN 0.802 nan 8.190 nan 0.000 0.425 266 T N 6.933 121.488 114.554 0.000 0.000 2.853 266 T HA 0.554 4.904 4.350 -0.000 0.000 0.317 266 T C -2.605 172.108 174.700 0.022 0.000 1.059 266 T CA -1.531 60.573 62.100 0.007 0.000 0.954 266 T CB 0.921 69.802 68.868 0.022 0.000 0.994 266 T HN 0.508 nan 8.240 nan 0.000 0.479 267 P HA 0.118 nan 4.420 nan 0.000 0.265 267 P C -0.193 177.255 177.300 0.246 0.000 1.193 267 P CA -0.602 62.523 63.100 0.041 0.000 0.765 267 P CB 0.301 31.929 31.700 -0.120 0.000 0.823 268 L N 3.297 124.788 121.223 0.445 0.000 2.700 268 L HA 0.012 4.352 4.340 -0.000 0.000 0.272 268 L C 1.423 178.457 176.870 0.273 0.000 1.176 268 L CA 0.466 55.492 54.840 0.310 0.000 0.961 268 L CB -0.344 41.889 42.059 0.290 0.000 1.249 268 L HN 0.541 nan 8.230 nan 0.000 0.487 269 A N 3.216 126.136 122.820 0.166 0.000 1.908 269 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 269 A C 2.273 179.923 177.584 0.110 0.000 1.181 269 A CA 1.984 54.099 52.037 0.131 0.000 0.627 269 A CB -0.943 18.108 19.000 0.085 0.000 0.818 269 A HN 0.991 nan 8.150 nan 0.000 0.445 270 S N 0.197 115.948 115.700 0.085 0.000 2.400 270 S HA -0.013 4.457 4.470 -0.000 0.000 0.232 270 S C 1.939 176.565 174.600 0.044 0.000 1.025 270 S CA 1.363 59.596 58.200 0.056 0.000 0.993 270 S CB -0.670 62.556 63.200 0.044 0.000 0.808 270 S HN 1.013 nan 8.310 nan 0.000 0.478 271 A N 0.970 123.813 122.820 0.038 0.000 2.172 271 A HA 0.339 4.659 4.320 -0.000 0.000 0.216 271 A C 2.035 179.665 177.584 0.077 0.000 1.154 271 A CA 0.784 52.800 52.037 -0.036 0.000 0.701 271 A CB -0.526 18.293 19.000 -0.302 0.000 0.789 271 A HN 0.593 nan 8.150 nan 0.000 0.465 272 L N -1.788 119.522 121.223 0.144 0.000 2.640 272 L HA 0.250 4.590 4.340 -0.000 0.000 0.230 272 L C 1.874 178.799 176.870 0.091 0.000 1.123 272 L CA 0.268 55.199 54.840 0.152 0.000 0.900 272 L CB -0.078 42.087 42.059 0.177 0.000 1.146 272 L HN 0.430 nan 8.230 nan 0.000 0.484 273 A N -0.062 122.798 122.820 0.067 0.000 3.770 273 A HA 0.631 4.951 4.320 -0.000 0.000 0.186 273 A C 0.451 178.057 177.584 0.037 0.000 1.796 273 A CA -0.087 51.978 52.037 0.047 0.000 1.822 273 A CB 0.300 19.323 19.000 0.040 0.000 1.392 273 A HN 0.054 nan 8.150 nan 0.000 0.461 274 L N 0.000 121.239 121.223 0.026 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.850 54.840 0.017 0.000 0.813 274 L CB 0.000 42.069 42.059 0.016 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502