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 2ol4_1_A DATA FIRST_RESID 97 DATA SEQUENCE EDICFIAGIG DTNGYGWGIA KELSKRNVKI IFGIWPPVYN IFMKNYKNGK DATA SEQUENCE FDNDMIIXXD KKMNILDMLP FDASFDTAND IDEETKNNKR YNMLQNYTIE DATA SEQUENCE DVANLIHQKY GKINMLVHSL ANAKEVQKDL LNTSRKGYLD ALSKSSYSLI DATA SEQUENCE SLCKYFVNIM KPQSSIISLT YHASQKVVPG YGGGMSSAKA ALESDTRVLA DATA SEQUENCE YHLGRNYNIR INTISAGPLK SXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX TFIDYAIEYS EKYAPLRQKL LSTDIGSVAS DATA SEQUENCE FLLSRESRAI TGQTIYVDNG LNIMFLPD 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 97 E HA 0.000 nan 4.350 nan 0.000 0.291 97 E C 0.000 176.597 176.600 -0.005 0.000 1.382 97 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 97 E CB 0.000 29.702 29.700 0.003 0.000 0.812 98 D N 2.537 122.928 120.400 -0.015 0.000 2.192 98 D HA 0.557 5.197 4.640 -0.000 0.000 0.246 98 D C 0.293 176.576 176.300 -0.029 0.000 1.042 98 D CA -0.240 53.751 54.000 -0.016 0.000 0.847 98 D CB 1.758 42.546 40.800 -0.020 0.000 1.186 98 D HN 0.302 nan 8.370 nan 0.000 0.461 99 I N 1.064 121.623 120.570 -0.018 0.000 2.498 99 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 99 I C -0.579 175.534 176.117 -0.005 0.000 1.032 99 I CA -0.879 60.404 61.300 -0.029 0.000 1.073 99 I CB 2.238 40.225 38.000 -0.020 0.000 1.251 99 I HN 0.231 nan 8.210 nan 0.000 0.426 100 C N 6.902 126.185 119.300 -0.028 0.000 2.345 100 C HA 0.526 4.986 4.460 -0.000 0.000 0.323 100 C C -0.469 174.539 174.990 0.030 0.000 1.276 100 C CA -0.685 58.327 59.018 -0.009 0.000 1.543 100 C CB 0.346 28.051 27.740 -0.058 0.000 2.211 100 C HN 0.732 nan 8.230 nan 0.000 0.493 101 F N 7.146 127.041 119.950 -0.090 0.000 2.411 101 F HA 0.650 5.177 4.527 -0.000 0.000 0.355 101 F C -0.159 175.540 175.800 -0.167 0.000 1.117 101 F CA -0.535 57.392 58.000 -0.121 0.000 1.139 101 F CB 0.518 39.464 39.000 -0.091 0.000 1.120 101 F HN 0.500 nan 8.300 nan 0.000 0.493 102 I N 7.140 127.303 120.570 -0.679 0.000 2.330 102 I HA 0.323 4.493 4.170 -0.000 0.000 0.286 102 I C -0.198 175.343 176.117 -0.960 0.000 1.025 102 I CA -0.668 60.279 61.300 -0.588 0.000 1.197 102 I CB 1.235 39.164 38.000 -0.118 0.000 1.358 102 I HN 0.685 nan 8.210 nan 0.000 0.467 103 A N 5.189 127.352 122.820 -1.096 0.000 2.316 103 A HA 0.687 5.007 4.320 -0.000 0.000 0.311 103 A C 0.722 178.002 177.584 -0.506 0.000 1.339 103 A CA -0.080 51.321 52.037 -1.060 0.000 0.960 103 A CB 0.048 18.325 19.000 -1.205 0.000 1.152 103 A HN 1.066 nan 8.150 nan 0.000 0.547 104 G N 1.849 110.461 108.800 -0.312 0.000 2.867 104 G HA2 0.014 3.974 3.960 -0.000 0.000 0.182 104 G HA3 0.014 3.974 3.960 -0.000 0.000 0.182 104 G C -0.673 174.123 174.900 -0.175 0.000 1.029 104 G CA -0.098 44.896 45.100 -0.177 0.000 1.093 104 G HN 1.083 nan 8.290 nan 0.000 0.585 105 I N 0.167 120.607 120.570 -0.217 0.000 2.785 105 I HA 0.792 4.962 4.170 -0.000 0.000 0.302 105 I C 0.874 176.819 176.117 -0.286 0.000 1.069 105 I CA -0.345 60.782 61.300 -0.288 0.000 1.045 105 I CB 2.127 39.817 38.000 -0.517 0.000 1.236 105 I HN 0.357 nan 8.210 nan 0.000 0.429 106 G N 3.657 112.347 108.800 -0.183 0.000 2.801 106 G HA2 0.238 4.198 3.960 -0.000 0.000 0.191 106 G HA3 0.238 4.198 3.960 -0.000 0.000 0.191 106 G C -0.789 174.199 174.900 0.148 0.000 1.223 106 G CA 0.411 45.498 45.100 -0.022 0.000 0.904 106 G HN 0.661 nan 8.290 nan 0.000 0.789 107 D N -1.723 118.681 120.400 0.005 0.000 2.851 107 D HA 0.274 4.914 4.640 -0.000 0.000 0.339 107 D C 0.491 176.505 176.300 -0.476 0.000 1.347 107 D CA 0.355 54.264 54.000 -0.151 0.000 0.888 107 D CB 0.103 40.838 40.800 -0.109 0.000 1.431 107 D HN 0.008 nan 8.370 nan 0.000 0.509 108 T N -2.864 111.190 114.554 -0.833 0.000 3.206 108 T HA 0.216 4.566 4.350 -0.000 0.000 0.253 108 T C 0.035 174.417 174.700 -0.530 0.000 1.042 108 T CA -0.191 61.172 62.100 -1.229 0.000 0.931 108 T CB -0.648 67.071 68.868 -1.915 0.000 1.029 108 T HN 0.280 nan 8.240 nan 0.000 0.564 109 N N 0.905 119.430 118.700 -0.292 0.000 2.236 109 N HA 0.287 5.027 4.740 -0.000 0.000 0.196 109 N C 0.809 176.227 175.510 -0.153 0.000 1.114 109 N CA 0.039 52.986 53.050 -0.172 0.000 0.859 109 N CB 0.945 39.348 38.487 -0.140 0.000 0.982 109 N HN 0.645 nan 8.380 nan 0.000 0.493 110 G N -1.192 107.531 108.800 -0.129 0.000 3.016 110 G HA2 0.327 4.287 3.960 -0.000 0.000 0.270 110 G HA3 0.327 4.287 3.960 -0.000 0.000 0.270 110 G C 0.043 174.864 174.900 -0.131 0.000 1.352 110 G CA -0.370 44.615 45.100 -0.191 0.000 1.060 110 G HN -0.040 nan 8.290 nan 0.000 0.538 111 Y N 0.536 120.852 120.300 0.027 0.000 2.242 111 Y HA 0.002 4.552 4.550 -0.000 0.000 0.291 111 Y C 2.937 178.859 175.900 0.036 0.000 1.137 111 Y CA 1.408 59.527 58.100 0.032 0.000 1.181 111 Y CB -0.642 37.824 38.460 0.011 0.000 0.989 111 Y HN 0.517 nan 8.280 nan 0.000 0.527 112 G N -0.083 108.813 108.800 0.160 0.000 2.476 112 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 112 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 112 G C 1.647 176.627 174.900 0.133 0.000 1.164 112 G CA 0.862 46.014 45.100 0.086 0.000 0.768 112 G HN 0.567 nan 8.290 nan 0.000 0.560 113 W N 1.670 122.931 121.300 -0.064 0.000 2.355 113 W HA -0.086 4.574 4.660 -0.000 0.000 0.309 113 W C 2.482 179.019 176.519 0.031 0.000 1.206 113 W CA 1.472 58.793 57.345 -0.040 0.000 1.284 113 W CB -0.459 28.932 29.460 -0.114 0.000 1.145 113 W HN 0.256 nan 8.180 nan 0.000 0.502 114 G N 0.935 109.830 108.800 0.159 0.000 2.442 114 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 114 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 114 G C 1.498 176.406 174.900 0.012 0.000 1.141 114 G CA 1.262 46.410 45.100 0.081 0.000 0.763 114 G HN 0.307 nan 8.290 nan 0.000 0.554 115 I N 1.100 121.690 120.570 0.033 0.000 2.286 115 I HA -0.081 4.089 4.170 -0.000 0.000 0.245 115 I C 3.271 179.353 176.117 -0.058 0.000 1.104 115 I CA 0.790 62.092 61.300 0.004 0.000 1.397 115 I CB -0.199 37.814 38.000 0.023 0.000 1.072 115 I HN 0.231 nan 8.210 nan 0.000 0.417 116 A N 1.051 123.816 122.820 -0.091 0.000 1.883 116 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 116 A C 2.318 179.750 177.584 -0.252 0.000 1.186 116 A CA 1.793 53.729 52.037 -0.169 0.000 0.624 116 A CB -0.501 18.421 19.000 -0.129 0.000 0.822 116 A HN 0.310 nan 8.150 nan 0.000 0.444 117 K N -0.629 119.571 120.400 -0.333 0.000 2.032 117 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 117 K C 2.047 178.574 176.600 -0.122 0.000 1.048 117 K CA 1.481 57.617 56.287 -0.252 0.000 0.927 117 K CB -0.181 32.189 32.500 -0.218 0.000 0.712 117 K HN 0.414 nan 8.250 nan 0.000 0.441 118 E N 1.028 121.180 120.200 -0.080 0.000 2.072 118 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 118 E C 2.169 178.746 176.600 -0.039 0.000 0.985 118 E CA 0.893 57.272 56.400 -0.036 0.000 0.801 118 E CB -0.237 29.458 29.700 -0.007 0.000 0.750 118 E HN 0.290 nan 8.360 nan 0.000 0.452 119 L N 0.906 122.096 121.223 -0.056 0.000 2.079 119 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 119 L C 2.486 179.317 176.870 -0.065 0.000 1.081 119 L CA 0.981 55.786 54.840 -0.057 0.000 0.752 119 L CB -0.339 41.675 42.059 -0.074 0.000 0.896 119 L HN 0.026 nan 8.230 nan 0.000 0.433 120 S N -0.463 115.185 115.700 -0.086 0.000 2.399 120 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 120 S C 1.880 176.451 174.600 -0.048 0.000 1.022 120 S CA 1.092 59.245 58.200 -0.079 0.000 0.983 120 S CB -0.093 63.048 63.200 -0.098 0.000 0.803 120 S HN 0.374 nan 8.310 nan 0.000 0.480 121 K N 0.889 121.267 120.400 -0.037 0.000 2.103 121 K HA -0.032 4.287 4.320 -0.000 0.000 0.207 121 K C 1.851 178.443 176.600 -0.014 0.000 1.048 121 K CA 0.932 57.207 56.287 -0.019 0.000 0.930 121 K CB -0.131 32.363 32.500 -0.011 0.000 0.716 121 K HN 0.214 nan 8.250 nan 0.000 0.444 122 R N 0.806 121.296 120.500 -0.017 0.000 2.319 122 R HA 0.050 4.390 4.340 -0.000 0.000 0.204 122 R C -0.235 176.053 176.300 -0.019 0.000 0.954 122 R CA 0.014 56.107 56.100 -0.012 0.000 1.066 122 R CB -0.013 30.282 30.300 -0.009 0.000 0.991 122 R HN 0.234 nan 8.270 nan 0.000 0.486 123 N N -0.146 118.538 118.700 -0.027 0.000 2.776 123 N HA -0.140 4.600 4.740 -0.000 0.000 0.249 123 N C -0.882 174.603 175.510 -0.041 0.000 1.111 123 N CA 0.682 53.713 53.050 -0.030 0.000 0.711 123 N CB -1.527 36.949 38.487 -0.019 0.000 1.065 123 N HN -0.034 nan 8.380 nan 0.000 0.556 124 V N 0.840 120.722 119.914 -0.053 0.000 2.498 124 V HA 0.140 4.260 4.120 -0.000 0.000 0.279 124 V C 0.818 176.857 176.094 -0.093 0.000 1.048 124 V CA -0.439 61.823 62.300 -0.064 0.000 0.967 124 V CB 1.443 33.228 31.823 -0.064 0.000 0.988 124 V HN -0.022 nan 8.190 nan 0.000 0.473 125 K N 5.012 125.354 120.400 -0.098 0.000 2.322 125 K HA 0.437 4.757 4.320 -0.000 0.000 0.283 125 K C -0.525 175.967 176.600 -0.181 0.000 1.042 125 K CA -0.381 55.823 56.287 -0.138 0.000 0.958 125 K CB 0.844 33.260 32.500 -0.139 0.000 0.984 125 K HN 0.343 nan 8.250 nan 0.000 0.473 126 I N 4.631 125.048 120.570 -0.255 0.000 2.377 126 I HA 0.395 4.565 4.170 -0.000 0.000 0.293 126 I C 0.379 176.245 176.117 -0.419 0.000 0.987 126 I CA -0.888 60.192 61.300 -0.367 0.000 1.185 126 I CB 0.833 38.503 38.000 -0.550 0.000 1.341 126 I HN 0.405 nan 8.210 nan 0.000 0.455 127 I N 5.637 126.029 120.570 -0.298 0.000 2.406 127 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 127 I C -0.834 175.230 176.117 -0.089 0.000 0.999 127 I CA -0.592 60.626 61.300 -0.137 0.000 1.124 127 I CB 1.581 39.665 38.000 0.139 0.000 1.289 127 I HN 0.188 nan 8.210 nan 0.000 0.441 128 F N 3.285 123.277 119.950 0.069 0.000 2.408 128 F HA 0.564 5.091 4.527 -0.000 0.000 0.344 128 F C 0.941 176.770 175.800 0.050 0.000 1.112 128 F CA -1.087 56.880 58.000 -0.055 0.000 1.096 128 F CB 1.622 40.579 39.000 -0.072 0.000 1.129 128 F HN 0.371 nan 8.300 nan 0.000 0.486 129 G N 4.285 113.092 108.800 0.012 0.000 2.370 129 G HA2 0.656 4.616 3.960 -0.000 0.000 0.317 129 G HA3 0.656 4.616 3.960 -0.000 0.000 0.317 129 G C -1.021 173.933 174.900 0.090 0.000 1.162 129 G CA -0.439 44.727 45.100 0.110 0.000 0.922 129 G HN 0.548 nan 8.290 nan 0.000 0.454 130 I N 1.616 122.334 120.570 0.247 0.000 2.498 130 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 130 I C -0.576 175.720 176.117 0.298 0.000 1.032 130 I CA -0.972 60.425 61.300 0.163 0.000 1.073 130 I CB 2.368 40.394 38.000 0.043 0.000 1.251 130 I HN 0.542 nan 8.210 nan 0.000 0.426 131 W N 9.753 131.096 121.300 0.072 0.000 2.520 131 W HA 0.097 4.757 4.660 -0.000 0.000 0.337 131 W C -1.894 174.605 176.519 -0.032 0.000 1.406 131 W CA -1.359 56.007 57.345 0.036 0.000 1.318 131 W CB 0.238 29.710 29.460 0.020 0.000 1.338 131 W HN 0.392 nan 8.180 nan 0.000 0.570 132 P HA -0.242 nan 4.420 nan 0.000 0.216 132 P C -1.194 175.686 177.300 -0.701 0.000 1.154 132 P CA 2.736 65.436 63.100 -0.667 0.000 0.865 132 P CB -0.791 30.105 31.700 -1.339 0.000 0.789 133 P HA -0.089 nan 4.420 nan 0.000 0.225 133 P C 0.909 177.965 177.300 -0.406 0.000 1.148 133 P CA 1.233 63.842 63.100 -0.819 0.000 0.779 133 P CB -0.327 30.545 31.700 -1.379 0.000 0.780 134 V N -6.751 113.027 119.914 -0.227 0.000 3.253 134 V HA 0.232 4.352 4.120 -0.000 0.000 0.320 134 V C 1.669 177.825 176.094 0.103 0.000 1.442 134 V CA -0.414 61.898 62.300 0.021 0.000 1.097 134 V CB -1.302 30.622 31.823 0.169 0.000 1.008 134 V HN -0.063 nan 8.190 nan 0.000 0.463 135 Y N 2.702 122.970 120.300 -0.053 0.000 2.114 135 Y HA -0.143 4.407 4.550 -0.000 0.000 0.284 135 Y C 2.103 178.070 175.900 0.111 0.000 1.143 135 Y CA 2.630 60.747 58.100 0.027 0.000 1.135 135 Y CB -0.420 38.015 38.460 -0.041 0.000 0.980 135 Y HN 0.364 nan 8.280 nan 0.000 0.499 136 N N -0.178 118.506 118.700 -0.028 0.000 2.084 136 N HA -0.201 4.539 4.740 -0.000 0.000 0.190 136 N C 1.681 177.150 175.510 -0.069 0.000 1.030 136 N CA 1.530 54.524 53.050 -0.094 0.000 0.849 136 N CB -0.245 38.252 38.487 0.017 0.000 1.012 136 N HN 0.247 nan 8.380 nan 0.000 0.423 137 I N 0.424 120.990 120.570 -0.005 0.000 2.151 137 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 137 I C 1.923 178.064 176.117 0.039 0.000 1.080 137 I CA 1.294 62.603 61.300 0.015 0.000 1.339 137 I CB -0.389 37.641 38.000 0.050 0.000 1.039 137 I HN 0.133 nan 8.210 nan 0.000 0.409 138 F N 0.127 120.053 119.950 -0.040 0.000 2.102 138 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 138 F C 2.484 178.302 175.800 0.030 0.000 1.105 138 F CA 1.596 59.628 58.000 0.053 0.000 1.239 138 F CB -0.120 38.899 39.000 0.032 0.000 0.991 138 F HN -0.041 nan 8.300 nan 0.000 0.474 139 M N 0.252 119.866 119.600 0.024 0.000 2.117 139 M HA -0.213 4.267 4.480 -0.000 0.000 0.262 139 M C 2.197 178.481 176.300 -0.026 0.000 1.065 139 M CA 1.498 56.783 55.300 -0.025 0.000 1.114 139 M CB -1.316 31.152 32.600 -0.219 0.000 1.361 139 M HN 0.142 nan 8.290 nan 0.000 0.408 140 K N 0.141 120.489 120.400 -0.086 0.000 1.985 140 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 140 K C 1.781 178.253 176.600 -0.214 0.000 1.047 140 K CA 1.344 57.564 56.287 -0.111 0.000 0.932 140 K CB -0.090 32.354 32.500 -0.093 0.000 0.716 140 K HN 0.256 nan 8.250 nan 0.000 0.439 141 N N 0.338 118.847 118.700 -0.320 0.000 2.094 141 N HA -0.222 4.518 4.740 -0.000 0.000 0.191 141 N C 1.651 176.631 175.510 -0.882 0.000 1.023 141 N CA 1.252 53.931 53.050 -0.619 0.000 0.857 141 N CB -0.591 37.437 38.487 -0.765 0.000 1.013 141 N HN 0.290 nan 8.380 nan 0.000 0.426 142 Y N 1.609 121.398 120.300 -0.853 0.000 2.181 142 Y HA -0.153 4.397 4.550 -0.000 0.000 0.288 142 Y C 2.379 178.111 175.900 -0.280 0.000 1.146 142 Y CA 1.716 59.496 58.100 -0.533 0.000 1.164 142 Y CB -0.190 38.196 38.460 -0.123 0.000 0.982 142 Y HN -0.051 nan 8.280 nan 0.000 0.515 143 K N -0.043 120.217 120.400 -0.234 0.000 2.025 143 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 143 K C 1.287 177.727 176.600 -0.266 0.000 1.049 143 K CA 1.439 57.590 56.287 -0.226 0.000 0.933 143 K CB -0.182 32.273 32.500 -0.075 0.000 0.714 143 K HN 0.313 nan 8.250 nan 0.000 0.438 144 N N 0.111 118.650 118.700 -0.268 0.000 2.626 144 N HA -0.032 4.708 4.740 -0.000 0.000 0.193 144 N C 0.732 176.079 175.510 -0.273 0.000 1.213 144 N CA 1.099 54.006 53.050 -0.239 0.000 0.914 144 N CB 0.314 38.669 38.487 -0.220 0.000 0.994 144 N HN 0.473 nan 8.380 nan 0.000 0.447 145 G N 0.881 109.471 108.800 -0.350 0.000 2.168 145 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.263 145 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.263 145 G C 1.159 175.887 174.900 -0.287 0.000 0.977 145 G CA 0.519 45.439 45.100 -0.300 0.000 0.659 145 G HN 0.285 nan 8.290 nan 0.000 0.533 146 K N -0.520 119.614 120.400 -0.443 0.000 2.281 146 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 146 K C 1.481 177.961 176.600 -0.201 0.000 1.046 146 K CA 1.169 57.217 56.287 -0.399 0.000 0.938 146 K CB -0.273 31.884 32.500 -0.572 0.000 0.737 146 K HN 0.530 nan 8.250 nan 0.000 0.458 147 F N 0.971 120.836 119.950 -0.143 0.000 2.695 147 F HA 0.151 4.678 4.527 -0.000 0.000 0.303 147 F C 1.426 177.253 175.800 0.046 0.000 1.091 147 F CA -0.942 56.999 58.000 -0.098 0.000 1.300 147 F CB -0.196 38.748 39.000 -0.093 0.000 1.071 147 F HN -0.106 nan 8.300 nan 0.000 0.578 148 D N 0.645 121.124 120.400 0.132 0.000 2.104 148 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 148 D C 1.804 178.190 176.300 0.142 0.000 0.994 148 D CA 1.255 55.323 54.000 0.112 0.000 0.830 148 D CB -0.150 40.658 40.800 0.013 0.000 0.959 148 D HN 0.159 nan 8.370 nan 0.000 0.452 149 N N 1.090 119.857 118.700 0.111 0.000 2.166 149 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 149 N C 1.152 176.765 175.510 0.171 0.000 1.019 149 N CA 0.808 53.923 53.050 0.109 0.000 0.856 149 N CB -0.238 38.291 38.487 0.071 0.000 0.993 149 N HN 0.251 nan 8.380 nan 0.000 0.426 150 D N 0.053 120.593 120.400 0.233 0.000 2.312 150 D HA -0.034 4.606 4.640 -0.000 0.000 0.211 150 D C 1.566 178.198 176.300 0.553 0.000 0.964 150 D CA 0.527 54.752 54.000 0.375 0.000 0.877 150 D CB 0.024 40.965 40.800 0.235 0.000 0.924 150 D HN 0.367 nan 8.370 nan 0.000 0.515 151 M N 0.710 120.577 119.600 0.446 0.000 2.509 151 M HA 0.126 4.606 4.480 -0.000 0.000 0.250 151 M C 0.864 177.270 176.300 0.177 0.000 1.132 151 M CA 0.104 55.618 55.300 0.357 0.000 1.080 151 M CB 0.441 33.270 32.600 0.381 0.000 1.408 151 M HN -0.066 nan 8.290 nan 0.000 0.484 152 I N 0.079 120.741 120.570 0.154 0.000 2.496 152 I HA 0.236 4.406 4.170 -0.000 0.000 0.285 152 I C -0.192 175.966 176.117 0.068 0.000 1.080 152 I CA -0.330 61.026 61.300 0.094 0.000 1.404 152 I CB 0.510 38.558 38.000 0.081 0.000 1.403 152 I HN -0.097 nan 8.210 nan 0.000 0.539 157 K N 0.813 121.226 120.400 0.021 0.000 2.482 157 K HA 0.461 4.781 4.320 -0.000 0.000 0.251 157 K C -0.925 175.690 176.600 0.026 0.000 0.936 157 K CA -0.744 55.554 56.287 0.018 0.000 0.791 157 K CB 2.517 35.023 32.500 0.009 0.000 1.213 157 K HN -0.181 nan 8.250 nan 0.000 0.428 158 K N 3.559 123.977 120.400 0.029 0.000 2.174 158 K HA 0.220 4.540 4.320 -0.000 0.000 0.275 158 K C -0.121 176.497 176.600 0.030 0.000 1.015 158 K CA -0.393 55.922 56.287 0.046 0.000 0.933 158 K CB 0.905 33.438 32.500 0.055 0.000 1.025 158 K HN 0.649 nan 8.250 nan 0.000 0.463 159 M N 4.201 123.824 119.600 0.037 0.000 2.303 159 M HA 0.007 4.487 4.480 -0.000 0.000 0.350 159 M C -0.350 175.954 176.300 0.007 0.000 1.518 159 M CA 0.350 55.645 55.300 -0.009 0.000 1.070 159 M CB 0.224 32.799 32.600 -0.042 0.000 1.910 159 M HN 0.526 nan 8.290 nan 0.000 0.458 160 N N 6.928 125.605 118.700 -0.039 0.000 2.719 160 N HA 0.246 4.986 4.740 -0.000 0.000 0.243 160 N C -1.206 174.247 175.510 -0.096 0.000 1.104 160 N CA -0.106 52.920 53.050 -0.039 0.000 0.981 160 N CB -0.197 38.262 38.487 -0.047 0.000 1.290 160 N HN 0.671 nan 8.380 nan 0.000 0.513 161 I N 3.961 124.494 120.570 -0.062 0.000 2.329 161 I HA -0.018 4.152 4.170 -0.000 0.000 0.295 161 I C 1.497 177.542 176.117 -0.120 0.000 1.109 161 I CA -0.399 60.812 61.300 -0.150 0.000 1.297 161 I CB 0.856 38.819 38.000 -0.062 0.000 1.433 161 I HN 0.356 nan 8.210 nan 0.000 0.509 162 L N 5.109 126.210 121.223 -0.204 0.000 2.093 162 L HA 0.083 4.423 4.340 -0.000 0.000 0.208 162 L C 0.417 177.187 176.870 -0.166 0.000 1.085 162 L CA 2.005 56.705 54.840 -0.232 0.000 0.755 162 L CB -0.179 41.631 42.059 -0.414 0.000 0.904 162 L HN 0.624 nan 8.230 nan 0.000 0.435 163 D N -2.051 118.273 120.400 -0.126 0.000 2.694 163 D HA 0.393 5.033 4.640 -0.000 0.000 0.260 163 D C -1.394 174.967 176.300 0.103 0.000 1.250 163 D CA -0.316 53.711 54.000 0.045 0.000 0.763 163 D CB 1.306 42.201 40.800 0.159 0.000 1.311 163 D HN -0.056 nan 8.370 nan 0.000 0.420 164 M N 2.084 121.817 119.600 0.222 0.000 2.165 164 M HA 0.466 4.946 4.480 -0.000 0.000 0.283 164 M C -1.140 175.410 176.300 0.417 0.000 0.978 164 M CA -0.463 55.042 55.300 0.342 0.000 0.948 164 M CB 2.020 34.837 32.600 0.363 0.000 1.599 164 M HN 0.137 nan 8.290 nan 0.000 0.450 165 L N 4.568 126.016 121.223 0.375 0.000 2.370 165 L HA 0.710 5.050 4.340 -0.000 0.000 0.266 165 L C -2.282 174.679 176.870 0.151 0.000 1.002 165 L CA -2.045 52.933 54.840 0.230 0.000 0.818 165 L CB 2.327 44.531 42.059 0.242 0.000 1.325 165 L HN 0.368 nan 8.230 nan 0.000 0.418 166 P HA 0.102 nan 4.420 nan 0.000 0.271 166 P C -1.225 176.229 177.300 0.257 0.000 1.216 166 P CA 0.162 63.173 63.100 -0.148 0.000 0.771 166 P CB 0.708 32.163 31.700 -0.408 0.000 0.864 167 F N 2.449 122.494 119.950 0.158 0.000 2.630 167 F HA 0.317 4.843 4.527 -0.000 0.000 0.325 167 F C -1.662 174.326 175.800 0.313 0.000 1.184 167 F CA -0.671 57.502 58.000 0.288 0.000 1.011 167 F CB 1.664 40.874 39.000 0.351 0.000 1.268 167 F HN 0.110 nan 8.300 nan 0.000 0.480 168 D N 4.771 125.045 120.400 -0.209 0.000 2.440 168 D HA 0.441 5.081 4.640 -0.000 0.000 0.239 168 D C 0.480 176.562 176.300 -0.362 0.000 1.084 168 D CA 0.058 54.038 54.000 -0.034 0.000 0.843 168 D CB 2.229 43.279 40.800 0.416 0.000 1.097 168 D HN 0.741 nan 8.370 nan 0.000 0.531 169 A N 2.571 125.214 122.820 -0.294 0.000 2.168 169 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 169 A C 1.811 179.339 177.584 -0.093 0.000 1.152 169 A CA 1.247 53.186 52.037 -0.165 0.000 0.716 169 A CB -0.127 18.907 19.000 0.057 0.000 0.794 169 A HN 0.510 nan 8.150 nan 0.000 0.465 170 S N -1.338 114.218 115.700 -0.240 0.000 2.558 170 S HA 0.292 4.762 4.470 -0.000 0.000 0.217 170 S C -0.053 174.289 174.600 -0.431 0.000 0.975 170 S CA -0.343 57.642 58.200 -0.358 0.000 0.912 170 S CB -0.354 62.541 63.200 -0.508 0.000 0.776 170 S HN 0.190 nan 8.310 nan 0.000 0.526 171 F N 2.091 122.091 119.950 0.082 0.000 2.467 171 F HA 0.529 5.056 4.527 -0.000 0.000 0.336 171 F C 0.746 176.576 175.800 0.050 0.000 1.123 171 F CA -1.687 56.356 58.000 0.072 0.000 0.964 171 F CB 1.370 40.422 39.000 0.086 0.000 1.136 171 F HN -0.096 nan 8.300 nan 0.000 0.447 172 D N 0.441 120.991 120.400 0.251 0.000 2.162 172 D HA -0.007 4.633 4.640 -0.000 0.000 0.205 172 D C 1.016 177.279 176.300 -0.062 0.000 0.964 172 D CA 1.412 55.519 54.000 0.177 0.000 0.847 172 D CB 0.333 41.338 40.800 0.341 0.000 0.988 172 D HN 0.599 nan 8.370 nan 0.000 0.480 173 T N -3.739 110.810 114.554 -0.009 0.000 2.812 173 T HA 0.604 4.954 4.350 -0.000 0.000 0.294 173 T C 1.018 175.666 174.700 -0.085 0.000 1.159 173 T CA -0.197 61.837 62.100 -0.109 0.000 1.008 173 T CB 1.880 70.698 68.868 -0.083 0.000 1.289 173 T HN -0.113 nan 8.240 nan 0.000 0.514 174 A N 0.976 123.717 122.820 -0.132 0.000 1.986 174 A HA -0.129 4.190 4.320 -0.000 0.000 0.220 174 A C 2.169 179.680 177.584 -0.122 0.000 1.171 174 A CA 1.827 53.767 52.037 -0.162 0.000 0.640 174 A CB -1.308 17.601 19.000 -0.152 0.000 0.811 174 A HN 0.842 nan 8.150 nan 0.000 0.451 175 N N 0.293 118.952 118.700 -0.068 0.000 2.348 175 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 175 N C 0.458 175.954 175.510 -0.023 0.000 1.019 175 N CA 1.448 54.475 53.050 -0.037 0.000 0.880 175 N CB -0.228 38.255 38.487 -0.005 0.000 0.965 175 N HN 0.504 nan 8.380 nan 0.000 0.437 176 D N 0.154 120.552 120.400 -0.004 0.000 2.350 176 D HA 0.090 4.730 4.640 -0.000 0.000 0.213 176 D C 0.542 176.838 176.300 -0.007 0.000 1.031 176 D CA -0.021 54.020 54.000 0.067 0.000 0.861 176 D CB 0.707 41.629 40.800 0.204 0.000 0.926 176 D HN 0.289 nan 8.370 nan 0.000 0.520 177 I N 3.072 123.510 120.570 -0.221 0.000 2.494 177 I HA -0.027 4.143 4.170 -0.000 0.000 0.289 177 I C 0.395 176.379 176.117 -0.221 0.000 1.106 177 I CA -0.391 60.635 61.300 -0.457 0.000 1.369 177 I CB -0.086 37.628 38.000 -0.477 0.000 1.410 177 I HN -0.101 nan 8.210 nan 0.000 0.523 178 D N 5.283 125.595 120.400 -0.146 0.000 2.341 178 D HA 0.031 4.671 4.640 -0.000 0.000 0.245 178 D C 0.826 177.077 176.300 -0.081 0.000 1.106 178 D CA -0.490 53.477 54.000 -0.055 0.000 0.905 178 D CB 1.046 41.860 40.800 0.023 0.000 1.202 178 D HN 0.338 nan 8.370 nan 0.000 0.426 179 E N 1.310 121.479 120.200 -0.051 0.000 2.204 179 E HA -0.222 4.127 4.350 -0.000 0.000 0.195 179 E C 1.443 178.016 176.600 -0.045 0.000 0.990 179 E CA 0.872 57.244 56.400 -0.047 0.000 0.821 179 E CB -0.145 29.538 29.700 -0.029 0.000 0.750 179 E HN 0.799 nan 8.360 nan 0.000 0.477 180 E N 0.158 120.333 120.200 -0.040 0.000 2.150 180 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 180 E C 1.936 178.492 176.600 -0.072 0.000 0.985 180 E CA 1.599 57.977 56.400 -0.037 0.000 0.814 180 E CB 0.142 29.831 29.700 -0.018 0.000 0.752 180 E HN 0.334 nan 8.360 nan 0.000 0.466 181 T N -1.749 112.728 114.554 -0.129 0.000 2.978 181 T HA 0.015 4.365 4.350 -0.000 0.000 0.262 181 T C 1.657 176.251 174.700 -0.176 0.000 1.063 181 T CA 0.477 62.411 62.100 -0.276 0.000 1.140 181 T CB -0.041 68.543 68.868 -0.474 0.000 0.886 181 T HN 0.011 nan 8.240 nan 0.000 0.470 182 K N 1.207 121.543 120.400 -0.107 0.000 2.032 182 K HA -0.065 4.255 4.320 -0.000 0.000 0.209 182 K C 2.427 179.028 176.600 0.001 0.000 1.048 182 K CA 1.438 57.706 56.287 -0.033 0.000 0.927 182 K CB -0.272 32.199 32.500 -0.048 0.000 0.712 182 K HN 0.249 nan 8.250 nan 0.000 0.441 183 N N 1.645 120.336 118.700 -0.014 0.000 2.244 183 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 183 N C 0.399 175.919 175.510 0.016 0.000 1.016 183 N CA 0.396 53.447 53.050 0.002 0.000 0.866 183 N CB -0.507 37.977 38.487 -0.005 0.000 0.980 183 N HN 0.172 nan 8.380 nan 0.000 0.430 184 N N 1.767 120.471 118.700 0.007 0.000 2.293 184 N HA -0.115 4.625 4.740 -0.000 0.000 0.253 184 N C 1.111 176.668 175.510 0.079 0.000 1.248 184 N CA 0.240 53.311 53.050 0.034 0.000 0.845 184 N CB 0.689 39.181 38.487 0.008 0.000 1.073 184 N HN 0.043 nan 8.380 nan 0.000 0.464 185 K N 2.557 122.993 120.400 0.060 0.000 1.990 185 K HA -0.299 4.021 4.320 -0.000 0.000 0.225 185 K C 1.573 178.205 176.600 0.053 0.000 1.053 185 K CA 1.528 57.844 56.287 0.047 0.000 0.982 185 K CB -0.044 32.474 32.500 0.030 0.000 0.734 185 K HN 0.515 nan 8.250 nan 0.000 0.448 186 R N -0.203 120.322 120.500 0.042 0.000 2.094 186 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 186 R C 2.444 178.701 176.300 -0.073 0.000 1.137 186 R CA 2.063 58.136 56.100 -0.045 0.000 0.943 186 R CB -1.160 29.045 30.300 -0.157 0.000 0.850 186 R HN 0.499 nan 8.270 nan 0.000 0.433 187 Y N 0.905 121.126 120.300 -0.132 0.000 2.274 187 Y HA -0.222 4.328 4.550 -0.000 0.000 0.290 187 Y C 2.315 178.210 175.900 -0.008 0.000 1.145 187 Y CA 1.281 59.293 58.100 -0.147 0.000 1.203 187 Y CB -0.458 37.904 38.460 -0.164 0.000 0.984 187 Y HN 0.208 nan 8.280 nan 0.000 0.533 188 N N 0.404 119.194 118.700 0.151 0.000 2.137 188 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 188 N C 1.198 176.759 175.510 0.084 0.000 1.017 188 N CA 1.586 54.698 53.050 0.104 0.000 0.859 188 N CB -0.175 38.352 38.487 0.067 0.000 1.002 188 N HN 0.142 nan 8.380 nan 0.000 0.428 189 M N 0.045 119.684 119.600 0.064 0.000 2.493 189 M HA 0.255 4.735 4.480 -0.000 0.000 0.244 189 M C -0.511 175.826 176.300 0.062 0.000 1.182 189 M CA 0.109 55.443 55.300 0.057 0.000 0.981 189 M CB -0.307 32.322 32.600 0.048 0.000 1.551 189 M HN 0.051 nan 8.290 nan 0.000 0.476 190 L N 1.000 122.272 121.223 0.081 0.000 2.333 190 L HA 0.520 4.860 4.340 -0.000 0.000 0.263 190 L C -0.128 176.876 176.870 0.224 0.000 1.014 190 L CA -0.770 54.126 54.840 0.093 0.000 0.820 190 L CB 2.089 44.130 42.059 -0.031 0.000 1.352 190 L HN 0.134 nan 8.230 nan 0.000 0.421 191 Q N 0.854 120.750 119.800 0.160 0.000 2.456 191 Q HA 0.384 4.724 4.340 -0.000 0.000 0.284 191 Q C -1.033 174.926 176.000 -0.068 0.000 1.061 191 Q CA -0.860 54.956 55.803 0.022 0.000 0.799 191 Q CB 1.816 30.541 28.738 -0.021 0.000 1.445 191 Q HN 0.641 nan 8.270 nan 0.000 0.411 192 N N 0.340 118.877 118.700 -0.272 0.000 2.740 192 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 192 N C -0.373 175.067 175.510 -0.116 0.000 1.062 192 N CA 1.473 54.395 53.050 -0.213 0.000 0.704 192 N CB -1.918 36.510 38.487 -0.098 0.000 0.968 192 N HN 0.797 nan 8.380 nan 0.000 0.547 193 Y N -2.379 117.922 120.300 0.003 0.000 2.467 193 Y HA 0.275 4.825 4.550 -0.000 0.000 0.250 193 Y C 1.303 177.230 175.900 0.044 0.000 1.155 193 Y CA -0.199 57.926 58.100 0.042 0.000 1.249 193 Y CB -0.164 38.310 38.460 0.024 0.000 1.146 193 Y HN 0.099 nan 8.280 nan 0.000 0.524 194 T N -1.810 112.739 114.554 -0.009 0.000 2.828 194 T HA 0.224 4.574 4.350 -0.000 0.000 0.290 194 T C 1.283 175.993 174.700 0.016 0.000 1.019 194 T CA -0.460 61.668 62.100 0.047 0.000 1.031 194 T CB 1.084 69.929 68.868 -0.039 0.000 1.001 194 T HN 0.336 nan 8.240 nan 0.000 0.531 195 I N 0.504 121.080 120.570 0.009 0.000 2.163 195 I HA -0.174 3.996 4.170 -0.000 0.000 0.243 195 I C 2.868 179.027 176.117 0.069 0.000 1.085 195 I CA 2.076 63.489 61.300 0.189 0.000 1.347 195 I CB -0.458 37.706 38.000 0.274 0.000 1.044 195 I HN 0.899 nan 8.210 nan 0.000 0.408 196 E N 0.999 120.986 120.200 -0.355 0.000 2.106 196 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 196 E C 1.688 178.134 176.600 -0.257 0.000 0.984 196 E CA 1.397 57.481 56.400 -0.526 0.000 0.806 196 E CB 0.076 29.263 29.700 -0.855 0.000 0.750 196 E HN 0.391 nan 8.360 nan 0.000 0.458 197 D N 0.158 120.450 120.400 -0.180 0.000 2.123 197 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 197 D C 2.044 178.296 176.300 -0.080 0.000 0.992 197 D CA 1.086 55.008 54.000 -0.129 0.000 0.833 197 D CB -0.143 40.572 40.800 -0.141 0.000 0.954 197 D HN 0.126 nan 8.370 nan 0.000 0.455 198 V N 1.283 121.204 119.914 0.012 0.000 2.427 198 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 198 V C 2.504 178.504 176.094 -0.156 0.000 1.051 198 V CA 1.600 63.935 62.300 0.059 0.000 1.048 198 V CB -0.690 31.352 31.823 0.365 0.000 0.666 198 V HN 0.170 nan 8.190 nan 0.000 0.456 199 A N 0.445 123.027 122.820 -0.395 0.000 1.902 199 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 199 A C 2.042 179.395 177.584 -0.385 0.000 1.181 199 A CA 2.305 53.820 52.037 -0.870 0.000 0.623 199 A CB -0.830 17.430 19.000 -1.233 0.000 0.818 199 A HN 0.690 nan 8.150 nan 0.000 0.443 200 N N -0.202 118.359 118.700 -0.232 0.000 2.084 200 N HA -0.094 4.646 4.740 -0.000 0.000 0.190 200 N C 1.734 177.201 175.510 -0.071 0.000 1.030 200 N CA 1.200 54.188 53.050 -0.103 0.000 0.849 200 N CB -0.265 38.166 38.487 -0.092 0.000 1.012 200 N HN 0.405 nan 8.380 nan 0.000 0.423 201 L N 1.178 122.347 121.223 -0.089 0.000 1.971 201 L HA -0.226 4.114 4.340 -0.000 0.000 0.215 201 L C 2.231 179.054 176.870 -0.078 0.000 1.072 201 L CA 1.384 56.178 54.840 -0.077 0.000 0.758 201 L CB -0.419 41.614 42.059 -0.044 0.000 0.889 201 L HN 0.262 nan 8.230 nan 0.000 0.433 202 I N -1.209 119.333 120.570 -0.047 0.000 2.163 202 I HA -0.375 3.795 4.170 -0.000 0.000 0.243 202 I C 2.576 178.728 176.117 0.059 0.000 1.085 202 I CA 1.499 62.831 61.300 0.054 0.000 1.347 202 I CB -0.509 37.495 38.000 0.006 0.000 1.044 202 I HN 0.377 nan 8.210 nan 0.000 0.408 203 H N 0.889 119.900 119.070 -0.098 0.000 2.352 203 H HA -0.224 4.332 4.556 -0.000 0.000 0.299 203 H C 2.222 177.497 175.328 -0.088 0.000 1.097 203 H CA 2.105 58.103 56.048 -0.083 0.000 1.311 203 H CB -0.125 29.566 29.762 -0.120 0.000 1.377 203 H HN 0.304 nan 8.280 nan 0.000 0.504 204 Q N 0.337 120.006 119.800 -0.218 0.000 2.016 204 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 204 Q C 2.115 177.930 176.000 -0.309 0.000 0.978 204 Q CA 1.669 57.301 55.803 -0.284 0.000 0.833 204 Q CB 0.041 28.671 28.738 -0.180 0.000 0.895 204 Q HN 0.468 nan 8.270 nan 0.000 0.427 205 K N -0.952 119.217 120.400 -0.384 0.000 2.097 205 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 205 K C 1.160 177.311 176.600 -0.748 0.000 1.050 205 K CA 1.381 57.251 56.287 -0.696 0.000 0.938 205 K CB 0.157 31.973 32.500 -1.139 0.000 0.718 205 K HN 0.301 nan 8.250 nan 0.000 0.442 206 Y N -1.200 119.066 120.300 -0.057 0.000 2.499 206 Y HA 0.264 4.814 4.550 -0.000 0.000 0.253 206 Y C 0.885 176.766 175.900 -0.033 0.000 1.105 206 Y CA -0.002 58.078 58.100 -0.034 0.000 1.240 206 Y CB 1.068 39.523 38.460 -0.009 0.000 1.289 206 Y HN 0.174 nan 8.280 nan 0.000 0.534 207 G N 1.213 110.030 108.800 0.028 0.000 2.568 207 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.222 207 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.222 207 G C -0.543 174.474 174.900 0.196 0.000 1.321 207 G CA -0.840 44.285 45.100 0.041 0.000 0.893 207 G HN 0.078 nan 8.290 nan 0.000 0.569 208 K N 0.422 120.934 120.400 0.186 0.000 2.237 208 K HA 0.539 4.859 4.320 -0.000 0.000 0.270 208 K C 0.918 177.581 176.600 0.106 0.000 1.015 208 K CA 0.264 56.642 56.287 0.151 0.000 0.949 208 K CB 1.134 33.695 32.500 0.101 0.000 0.976 208 K HN 0.695 nan 8.250 nan 0.000 0.472 209 I N -1.004 119.624 120.570 0.097 0.000 3.100 209 I HA 0.294 4.464 4.170 -0.000 0.000 0.312 209 I C 0.363 176.518 176.117 0.062 0.000 1.063 209 I CA -0.805 60.546 61.300 0.085 0.000 1.031 209 I CB 1.609 39.683 38.000 0.123 0.000 1.243 209 I HN 0.685 nan 8.210 nan 0.000 0.483 210 N N 1.445 120.172 118.700 0.045 0.000 2.082 210 N HA 0.276 5.016 4.740 -0.000 0.000 0.228 210 N C -0.737 174.782 175.510 0.015 0.000 1.341 210 N CA -0.284 52.782 53.050 0.026 0.000 0.873 210 N CB 1.023 39.517 38.487 0.013 0.000 1.137 210 N HN 0.574 nan 8.380 nan 0.000 0.505 211 M N 1.545 121.159 119.600 0.023 0.000 2.386 211 M HA 0.429 4.909 4.480 -0.000 0.000 0.293 211 M C -1.970 174.340 176.300 0.018 0.000 1.120 211 M CA -0.785 54.517 55.300 0.003 0.000 0.909 211 M CB 3.141 35.729 32.600 -0.019 0.000 1.661 211 M HN -0.038 nan 8.290 nan 0.000 0.452 212 L N 3.647 124.864 121.223 -0.010 0.000 2.409 212 L HA 0.770 5.110 4.340 -0.000 0.000 0.272 212 L C -1.684 175.137 176.870 -0.081 0.000 0.980 212 L CA -0.566 54.252 54.840 -0.036 0.000 0.826 212 L CB 2.185 44.227 42.059 -0.029 0.000 1.268 212 L HN 0.521 nan 8.230 nan 0.000 0.407 213 V N 4.734 124.559 119.914 -0.148 0.000 2.444 213 V HA 0.366 4.486 4.120 -0.000 0.000 0.294 213 V C -0.585 175.407 176.094 -0.170 0.000 1.022 213 V CA -0.634 61.586 62.300 -0.134 0.000 0.850 213 V CB 1.308 33.051 31.823 -0.133 0.000 0.992 213 V HN 0.757 nan 8.190 nan 0.000 0.426 214 H N 3.936 122.903 119.070 -0.171 0.000 2.640 214 H HA 0.407 4.963 4.556 -0.000 0.000 0.297 214 H C -0.306 174.955 175.328 -0.111 0.000 1.073 214 H CA 0.111 56.070 56.048 -0.148 0.000 1.305 214 H CB 1.515 31.220 29.762 -0.096 0.000 1.404 214 H HN 0.613 nan 8.280 nan 0.000 0.459 215 S N 7.008 122.549 115.700 -0.265 0.000 2.327 215 S HA 0.335 4.805 4.470 -0.000 0.000 0.203 215 S C -1.345 173.156 174.600 -0.166 0.000 1.326 215 S CA -0.740 57.388 58.200 -0.121 0.000 1.248 215 S CB -1.094 62.057 63.200 -0.080 0.000 1.199 215 S HN 0.620 nan 8.310 nan 0.000 0.422 216 L N 0.003 121.088 121.223 -0.230 0.000 2.472 216 L HA 1.090 5.430 4.340 -0.000 0.000 0.260 216 L C -0.901 175.926 176.870 -0.071 0.000 0.963 216 L CA -0.886 53.842 54.840 -0.187 0.000 0.829 216 L CB 1.433 43.334 42.059 -0.264 0.000 1.348 216 L HN 0.157 nan 8.230 nan 0.000 0.408 217 A N 1.953 124.728 122.820 -0.075 0.000 2.520 217 A HA 0.894 5.214 4.320 -0.000 0.000 0.298 217 A C -1.538 175.965 177.584 -0.135 0.000 1.051 217 A CA -0.432 51.574 52.037 -0.053 0.000 0.690 217 A CB 1.804 20.805 19.000 0.002 0.000 1.281 217 A HN 0.750 nan 8.150 nan 0.000 0.402 218 N N -0.131 118.483 118.700 -0.142 0.000 2.406 218 N HA 0.696 5.436 4.740 -0.000 0.000 0.283 218 N C -1.465 173.957 175.510 -0.147 0.000 1.074 218 N CA 0.363 53.301 53.050 -0.186 0.000 0.916 218 N CB 2.226 40.549 38.487 -0.273 0.000 1.639 218 N HN 1.270 nan 8.380 nan 0.000 0.485 219 A N 2.810 125.544 122.820 -0.143 0.000 2.414 219 A HA 0.374 4.694 4.320 -0.000 0.000 0.286 219 A C 0.567 178.096 177.584 -0.091 0.000 1.073 219 A CA -0.523 51.441 52.037 -0.121 0.000 0.727 219 A CB 0.891 19.799 19.000 -0.153 0.000 1.215 219 A HN 0.691 nan 8.150 nan 0.000 0.430 220 K N 0.769 121.133 120.400 -0.060 0.000 2.280 220 K HA -0.090 4.230 4.320 -0.000 0.000 0.202 220 K C 0.426 177.013 176.600 -0.021 0.000 1.047 220 K CA 1.558 57.827 56.287 -0.030 0.000 0.942 220 K CB 0.197 32.693 32.500 -0.007 0.000 0.739 220 K HN 0.797 nan 8.250 nan 0.000 0.457 221 E N 0.118 120.302 120.200 -0.028 0.000 2.685 221 E HA 0.001 4.351 4.350 -0.000 0.000 0.208 221 E C 0.736 177.313 176.600 -0.039 0.000 0.996 221 E CA -0.102 56.288 56.400 -0.017 0.000 1.054 221 E CB 0.878 30.580 29.700 0.003 0.000 1.075 221 E HN -0.031 nan 8.360 nan 0.000 0.460 222 V N 2.391 122.262 119.914 -0.071 0.000 2.660 222 V HA -0.291 3.829 4.120 -0.000 0.000 0.257 222 V C 2.343 178.387 176.094 -0.083 0.000 1.088 222 V CA 2.233 64.460 62.300 -0.120 0.000 1.106 222 V CB -0.158 31.570 31.823 -0.159 0.000 0.686 222 V HN 0.419 nan 8.190 nan 0.000 0.481 223 Q N 0.336 120.120 119.800 -0.026 0.000 2.269 223 Q HA -0.061 4.279 4.340 -0.000 0.000 0.201 223 Q C 0.830 176.839 176.000 0.015 0.000 0.946 223 Q CA 0.649 56.462 55.803 0.017 0.000 0.877 223 Q CB -0.207 28.559 28.738 0.047 0.000 0.963 223 Q HN 0.588 nan 8.270 nan 0.000 0.472 224 K N 2.730 123.131 120.400 0.002 0.000 2.218 224 K HA 0.139 4.459 4.320 -0.000 0.000 0.276 224 K C -0.461 176.136 176.600 -0.005 0.000 1.022 224 K CA -0.258 56.034 56.287 0.008 0.000 0.946 224 K CB 0.657 33.164 32.500 0.013 0.000 1.000 224 K HN 0.194 nan 8.250 nan 0.000 0.468 225 D N 1.211 121.612 120.400 0.002 0.000 2.360 225 D HA -0.057 4.583 4.640 -0.000 0.000 0.242 225 D C 1.011 177.319 176.300 0.014 0.000 1.184 225 D CA -0.422 53.578 54.000 -0.001 0.000 0.930 225 D CB 0.605 41.407 40.800 0.002 0.000 1.161 225 D HN 0.313 nan 8.370 nan 0.000 0.447 226 L N -0.100 121.138 121.223 0.025 0.000 2.013 226 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 226 L C 2.300 179.185 176.870 0.026 0.000 1.073 226 L CA 1.241 56.110 54.840 0.048 0.000 0.753 226 L CB -0.313 41.783 42.059 0.061 0.000 0.890 226 L HN 0.573 nan 8.230 nan 0.000 0.432 227 L N -0.390 120.839 121.223 0.011 0.000 2.191 227 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 227 L C 1.118 177.985 176.870 -0.004 0.000 1.103 227 L CA 1.549 56.387 54.840 -0.003 0.000 0.769 227 L CB -0.241 41.818 42.059 -0.001 0.000 0.908 227 L HN 0.435 nan 8.230 nan 0.000 0.438 228 N N -1.747 116.956 118.700 0.006 0.000 2.235 228 N HA 0.032 4.772 4.740 -0.000 0.000 0.209 228 N C -0.284 175.234 175.510 0.012 0.000 1.122 228 N CA -0.175 52.879 53.050 0.007 0.000 0.845 228 N CB 0.607 39.101 38.487 0.011 0.000 1.004 228 N HN 0.048 nan 8.380 nan 0.000 0.499 229 T N 0.596 115.162 114.554 0.020 0.000 2.869 229 T HA 0.196 4.546 4.350 -0.000 0.000 0.295 229 T C 0.623 175.340 174.700 0.029 0.000 0.987 229 T CA -0.583 61.540 62.100 0.039 0.000 1.109 229 T CB 1.041 69.961 68.868 0.087 0.000 0.932 229 T HN 0.174 nan 8.240 nan 0.000 0.518 230 S N 3.099 118.819 115.700 0.034 0.000 2.614 230 S HA 0.239 4.709 4.470 -0.000 0.000 0.265 230 S C 1.412 176.039 174.600 0.044 0.000 1.303 230 S CA -0.817 57.398 58.200 0.025 0.000 1.000 230 S CB 0.906 64.121 63.200 0.024 0.000 0.935 230 S HN 0.774 nan 8.310 nan 0.000 0.551 231 R N 1.107 121.618 120.500 0.019 0.000 2.091 231 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 231 R C 2.332 178.682 176.300 0.083 0.000 1.136 231 R CA 1.847 57.967 56.100 0.033 0.000 0.959 231 R CB -0.411 29.892 30.300 0.004 0.000 0.856 231 R HN 0.864 nan 8.270 nan 0.000 0.437 232 K N -0.607 119.826 120.400 0.054 0.000 2.026 232 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 232 K C 1.931 178.566 176.600 0.057 0.000 1.048 232 K CA 1.787 58.104 56.287 0.049 0.000 0.929 232 K CB -0.388 32.131 32.500 0.032 0.000 0.713 232 K HN 0.337 nan 8.250 nan 0.000 0.439 233 G N -0.087 108.751 108.800 0.063 0.000 2.402 233 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 233 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 233 G C 1.403 176.348 174.900 0.074 0.000 1.162 233 G CA 0.831 45.963 45.100 0.053 0.000 0.777 233 G HN 0.451 nan 8.290 nan 0.000 0.539 234 Y N 1.104 121.393 120.300 -0.018 0.000 2.114 234 Y HA -0.062 4.487 4.550 -0.000 0.000 0.284 234 Y C 2.662 178.555 175.900 -0.012 0.000 1.143 234 Y CA 1.536 59.627 58.100 -0.016 0.000 1.135 234 Y CB -0.198 38.255 38.460 -0.011 0.000 0.980 234 Y HN 0.082 nan 8.280 nan 0.000 0.499 235 L N -0.062 121.256 121.223 0.159 0.000 2.131 235 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 235 L C 2.093 178.953 176.870 -0.016 0.000 1.092 235 L CA 1.718 56.593 54.840 0.059 0.000 0.759 235 L CB -0.682 41.430 42.059 0.089 0.000 0.903 235 L HN 0.295 nan 8.230 nan 0.000 0.435 236 D N 0.260 120.653 120.400 -0.011 0.000 2.117 236 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 236 D C 2.192 178.453 176.300 -0.066 0.000 0.987 236 D CA 1.378 55.358 54.000 -0.034 0.000 0.829 236 D CB 0.161 40.947 40.800 -0.024 0.000 0.961 236 D HN 0.243 nan 8.370 nan 0.000 0.460 237 A N 0.359 123.121 122.820 -0.097 0.000 1.883 237 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 237 A C 2.240 179.746 177.584 -0.130 0.000 1.186 237 A CA 1.023 52.980 52.037 -0.134 0.000 0.624 237 A CB -0.789 18.098 19.000 -0.189 0.000 0.822 237 A HN 0.356 nan 8.150 nan 0.000 0.444 238 L N -0.371 120.750 121.223 -0.169 0.000 2.093 238 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 238 L C 2.829 179.697 176.870 -0.004 0.000 1.085 238 L CA 2.141 56.913 54.840 -0.114 0.000 0.755 238 L CB -1.299 40.674 42.059 -0.144 0.000 0.904 238 L HN 0.538 nan 8.230 nan 0.000 0.435 239 S N -0.249 115.449 115.700 -0.003 0.000 2.355 239 S HA -0.178 4.292 4.470 -0.000 0.000 0.222 239 S C 1.958 176.604 174.600 0.076 0.000 1.031 239 S CA 1.320 59.549 58.200 0.049 0.000 0.993 239 S CB 0.138 63.334 63.200 -0.007 0.000 0.859 239 S HN 0.376 nan 8.310 nan 0.000 0.453 240 K N 0.284 120.690 120.400 0.010 0.000 2.167 240 K HA 0.140 4.460 4.320 -0.000 0.000 0.203 240 K C 2.105 178.737 176.600 0.054 0.000 1.052 240 K CA 1.351 57.637 56.287 -0.000 0.000 0.956 240 K CB -0.053 32.400 32.500 -0.078 0.000 0.735 240 K HN 0.248 nan 8.250 nan 0.000 0.451 241 S N -0.397 115.329 115.700 0.044 0.000 2.497 241 S HA 0.108 4.578 4.470 -0.000 0.000 0.218 241 S C 1.478 176.129 174.600 0.085 0.000 1.023 241 S CA 0.142 58.392 58.200 0.084 0.000 0.913 241 S CB 0.557 63.768 63.200 0.019 0.000 0.800 241 S HN 0.098 nan 8.310 nan 0.000 0.505 242 S N -0.134 115.598 115.700 0.053 0.000 3.249 242 S HA 0.212 4.682 4.470 -0.000 0.000 0.237 242 S C 1.363 175.981 174.600 0.029 0.000 1.007 242 S CA -0.271 57.933 58.200 0.007 0.000 0.811 242 S CB -0.651 62.555 63.200 0.009 0.000 0.832 242 S HN 0.452 nan 8.310 nan 0.000 0.573 243 Y N 3.882 124.187 120.300 0.007 0.000 2.256 243 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 243 Y C 2.605 178.550 175.900 0.076 0.000 1.155 243 Y CA 1.554 59.673 58.100 0.032 0.000 1.203 243 Y CB -0.521 37.960 38.460 0.035 0.000 0.980 243 Y HN 0.397 nan 8.280 nan 0.000 0.530 244 S N -0.086 115.691 115.700 0.128 0.000 2.387 244 S HA -0.275 4.195 4.470 -0.000 0.000 0.230 244 S C 1.984 176.656 174.600 0.120 0.000 1.035 244 S CA 1.491 59.794 58.200 0.171 0.000 1.014 244 S CB -1.182 62.193 63.200 0.291 0.000 0.836 244 S HN 0.510 nan 8.310 nan 0.000 0.466 245 L N 1.450 122.643 121.223 -0.049 0.000 2.017 245 L HA 0.134 4.474 4.340 -0.000 0.000 0.208 245 L C 2.255 179.030 176.870 -0.158 0.000 1.073 245 L CA 1.538 56.248 54.840 -0.217 0.000 0.745 245 L CB -0.624 41.120 42.059 -0.525 0.000 0.894 245 L HN 0.368 nan 8.230 nan 0.000 0.432 246 I N -0.964 119.443 120.570 -0.271 0.000 2.179 246 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 246 I C 2.695 178.634 176.117 -0.298 0.000 1.088 246 I CA 1.614 62.731 61.300 -0.304 0.000 1.357 246 I CB -0.536 37.205 38.000 -0.431 0.000 1.051 246 I HN 0.389 nan 8.210 nan 0.000 0.409 247 S N 0.742 116.189 115.700 -0.422 0.000 2.383 247 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 247 S C 2.108 176.834 174.600 0.209 0.000 1.026 247 S CA 0.962 59.106 58.200 -0.093 0.000 0.981 247 S CB -0.260 62.981 63.200 0.068 0.000 0.818 247 S HN 0.349 nan 8.310 nan 0.000 0.472 248 L N 0.770 122.115 121.223 0.203 0.000 2.012 248 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 248 L C 2.574 179.594 176.870 0.250 0.000 1.073 248 L CA 1.786 56.800 54.840 0.290 0.000 0.748 248 L CB -0.678 41.485 42.059 0.172 0.000 0.891 248 L HN 0.505 nan 8.230 nan 0.000 0.431 249 C N -0.759 118.593 119.300 0.087 0.000 2.446 249 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 249 C C 2.719 177.711 174.990 0.003 0.000 1.275 249 C CA 0.590 59.632 59.018 0.040 0.000 1.727 249 C CB -0.577 27.154 27.740 -0.015 0.000 2.010 249 C HN 0.436 nan 8.230 nan 0.000 0.486 250 K N 0.876 121.233 120.400 -0.070 0.000 2.020 250 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 250 K C 1.561 178.007 176.600 -0.257 0.000 1.050 250 K CA 2.110 58.258 56.287 -0.232 0.000 0.929 250 K CB -0.772 31.482 32.500 -0.411 0.000 0.714 250 K HN 0.606 nan 8.250 nan 0.000 0.443 251 Y N -1.492 118.873 120.300 0.108 0.000 2.448 251 Y HA 0.138 4.688 4.550 -0.000 0.000 0.289 251 Y C 1.742 177.632 175.900 -0.018 0.000 1.114 251 Y CA 0.608 58.744 58.100 0.061 0.000 1.235 251 Y CB -0.100 38.424 38.460 0.107 0.000 1.045 251 Y HN -0.015 nan 8.280 nan 0.000 0.554 252 F N -2.238 117.762 119.950 0.085 0.000 2.743 252 F HA -0.012 4.515 4.527 -0.000 0.000 0.297 252 F C 2.174 177.925 175.800 -0.083 0.000 1.131 252 F CA 0.170 58.179 58.000 0.015 0.000 1.426 252 F CB -0.081 38.953 39.000 0.057 0.000 1.116 252 F HN -0.160 nan 8.300 nan 0.000 0.583 253 V N 0.704 120.608 119.914 -0.017 0.000 2.407 253 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 253 V C 1.598 177.532 176.094 -0.267 0.000 1.055 253 V CA 2.355 64.518 62.300 -0.229 0.000 1.049 253 V CB -0.481 31.045 31.823 -0.496 0.000 0.662 253 V HN 0.372 nan 8.190 nan 0.000 0.455 254 N N 0.216 118.784 118.700 -0.219 0.000 2.364 254 N HA -0.054 4.686 4.740 -0.000 0.000 0.183 254 N C 1.357 176.719 175.510 -0.245 0.000 1.022 254 N CA 1.515 54.443 53.050 -0.204 0.000 0.883 254 N CB -0.162 38.224 38.487 -0.168 0.000 0.965 254 N HN 0.772 nan 8.380 nan 0.000 0.438 255 I N -2.669 117.759 120.570 -0.238 0.000 3.877 255 I HA 0.313 4.483 4.170 -0.000 0.000 0.332 255 I C -0.534 175.540 176.117 -0.070 0.000 1.525 255 I CA -0.237 60.912 61.300 -0.251 0.000 1.146 255 I CB 0.173 37.992 38.000 -0.302 0.000 1.137 255 I HN -0.124 nan 8.210 nan 0.000 0.424 256 M N 1.352 120.918 119.600 -0.058 0.000 2.528 256 M HA 0.506 4.986 4.480 -0.000 0.000 0.321 256 M C -0.338 175.956 176.300 -0.011 0.000 1.153 256 M CA -0.632 54.664 55.300 -0.007 0.000 0.951 256 M CB 2.354 34.954 32.600 -0.000 0.000 1.705 256 M HN 0.017 nan 8.290 nan 0.000 0.451 257 K N 1.461 121.869 120.400 0.012 0.000 2.219 257 K HA 0.365 4.685 4.320 -0.000 0.000 0.258 257 K C -2.458 174.152 176.600 0.017 0.000 1.008 257 K CA -1.470 54.827 56.287 0.016 0.000 0.928 257 K CB -0.187 32.326 32.500 0.021 0.000 0.983 257 K HN 0.249 nan 8.250 nan 0.000 0.484 258 P HA -0.065 nan 4.420 nan 0.000 0.270 258 P C -0.725 176.588 177.300 0.020 0.000 1.223 258 P CA 0.096 63.217 63.100 0.035 0.000 0.785 258 P CB 0.376 32.097 31.700 0.035 0.000 0.923 259 Q N -2.109 117.702 119.800 0.019 0.000 2.461 259 Q HA -0.204 4.136 4.340 -0.000 0.000 0.264 259 Q C -0.272 175.725 176.000 -0.005 0.000 1.085 259 Q CA 0.746 56.550 55.803 0.003 0.000 1.006 259 Q CB -3.006 25.729 28.738 -0.004 0.000 1.437 259 Q HN 0.331 nan 8.270 nan 0.000 0.514 260 S N 0.212 115.913 115.700 0.002 0.000 2.617 260 S HA 0.475 4.944 4.470 -0.000 0.000 0.259 260 S C 0.201 174.792 174.600 -0.016 0.000 1.301 260 S CA 0.177 58.374 58.200 -0.005 0.000 0.984 260 S CB 1.613 64.815 63.200 0.003 0.000 0.954 260 S HN 0.495 nan 8.310 nan 0.000 0.572 261 S N 0.019 115.706 115.700 -0.023 0.000 2.546 261 S HA 0.727 5.197 4.470 -0.000 0.000 0.274 261 S C -1.448 173.131 174.600 -0.034 0.000 1.121 261 S CA -0.736 57.441 58.200 -0.038 0.000 0.887 261 S CB 0.422 63.582 63.200 -0.066 0.000 1.094 261 S HN 0.531 nan 8.310 nan 0.000 0.474 262 I N 4.350 124.898 120.570 -0.038 0.000 2.582 262 I HA 0.608 4.778 4.170 -0.000 0.000 0.292 262 I C -0.736 175.354 176.117 -0.046 0.000 1.066 262 I CA -0.938 60.340 61.300 -0.037 0.000 1.053 262 I CB 2.003 39.986 38.000 -0.029 0.000 1.241 262 I HN 0.740 nan 8.210 nan 0.000 0.421 263 I N 1.917 122.460 120.570 -0.045 0.000 2.969 263 I HA 0.850 5.020 4.170 -0.000 0.000 0.307 263 I C -0.351 175.747 176.117 -0.031 0.000 1.149 263 I CA -0.336 60.936 61.300 -0.047 0.000 1.008 263 I CB 2.386 40.356 38.000 -0.049 0.000 1.232 263 I HN 0.607 nan 8.210 nan 0.000 0.435 264 S N 3.985 119.660 115.700 -0.042 0.000 2.740 264 S HA 0.825 5.295 4.470 -0.000 0.000 0.300 264 S C -0.958 173.620 174.600 -0.037 0.000 1.147 264 S CA -0.932 57.265 58.200 -0.005 0.000 0.871 264 S CB 1.706 64.855 63.200 -0.086 0.000 1.173 264 S HN 0.691 nan 8.310 nan 0.000 0.510 265 L N 0.804 122.024 121.223 -0.005 0.000 2.341 265 L HA 0.753 5.093 4.340 -0.000 0.000 0.278 265 L C 0.131 176.977 176.870 -0.040 0.000 1.005 265 L CA -0.182 54.610 54.840 -0.081 0.000 0.818 265 L CB 2.143 44.130 42.059 -0.121 0.000 1.259 265 L HN 0.915 nan 8.230 nan 0.000 0.418 266 T N 0.793 115.301 114.554 -0.076 0.000 2.742 266 T HA 0.635 4.985 4.350 -0.000 0.000 0.282 266 T C -1.998 172.729 174.700 0.045 0.000 1.025 266 T CA -0.345 61.747 62.100 -0.013 0.000 1.020 266 T CB 1.480 70.308 68.868 -0.065 0.000 1.317 266 T HN 0.396 nan 8.240 nan 0.000 0.538 267 Y N -0.066 120.178 120.300 -0.094 0.000 2.544 267 Y HA 0.434 4.984 4.550 -0.000 0.000 0.342 267 Y C 0.490 176.352 175.900 -0.064 0.000 1.062 267 Y CA -0.829 57.203 58.100 -0.114 0.000 1.023 267 Y CB 1.480 39.819 38.460 -0.201 0.000 1.308 267 Y HN 0.885 nan 8.280 nan 0.000 0.457 268 H N 3.553 122.131 119.070 -0.819 0.000 2.545 268 H HA 0.053 4.609 4.556 -0.000 0.000 0.282 268 H C 1.705 176.748 175.328 -0.475 0.000 1.020 268 H CA 1.588 57.352 56.048 -0.473 0.000 1.243 268 H CB 0.112 29.681 29.762 -0.321 0.000 1.377 268 H HN 0.734 nan 8.280 nan 0.000 0.581 269 A N -0.222 122.169 122.820 -0.716 0.000 2.076 269 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 269 A C 2.572 180.051 177.584 -0.174 0.000 1.160 269 A CA 1.633 53.447 52.037 -0.371 0.000 0.653 269 A CB -0.824 18.003 19.000 -0.288 0.000 0.801 269 A HN 0.639 nan 8.150 nan 0.000 0.455 270 S N -1.036 114.580 115.700 -0.140 0.000 2.382 270 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 270 S C 1.744 176.279 174.600 -0.109 0.000 1.027 270 S CA 1.430 59.594 58.200 -0.060 0.000 0.991 270 S CB -0.220 62.963 63.200 -0.029 0.000 0.823 270 S HN 0.597 nan 8.310 nan 0.000 0.469 271 Q N 0.296 119.959 119.800 -0.229 0.000 2.396 271 Q HA 0.394 4.734 4.340 -0.000 0.000 0.220 271 Q C -0.041 175.773 176.000 -0.311 0.000 0.900 271 Q CA 0.714 56.372 55.803 -0.241 0.000 0.925 271 Q CB 0.321 28.932 28.738 -0.213 0.000 1.065 271 Q HN 0.426 nan 8.270 nan 0.000 0.535 272 K N 0.464 120.594 120.400 -0.450 0.000 2.477 272 K HA 0.412 4.732 4.320 -0.000 0.000 0.255 272 K C -0.734 175.741 176.600 -0.208 0.000 0.952 272 K CA -0.859 55.244 56.287 -0.308 0.000 0.826 272 K CB 2.777 35.069 32.500 -0.347 0.000 1.331 272 K HN -0.227 nan 8.250 nan 0.000 0.437 273 V N 1.904 121.756 119.914 -0.104 0.000 2.521 273 V HA 0.108 4.228 4.120 -0.000 0.000 0.286 273 V C 0.082 176.148 176.094 -0.046 0.000 1.034 273 V CA -0.418 61.850 62.300 -0.053 0.000 1.045 273 V CB 0.778 32.590 31.823 -0.019 0.000 0.974 273 V HN 0.365 nan 8.190 nan 0.000 0.480 274 V N 7.724 127.626 119.914 -0.020 0.000 2.289 274 V HA 0.294 4.414 4.120 -0.000 0.000 0.272 274 V C -2.256 173.860 176.094 0.037 0.000 1.026 274 V CA -1.663 60.645 62.300 0.014 0.000 0.807 274 V CB 1.294 33.140 31.823 0.037 0.000 1.044 274 V HN 0.779 nan 8.190 nan 0.000 0.443 275 P HA 0.322 nan 4.420 nan 0.000 0.264 275 P C 1.087 178.295 177.300 -0.153 0.000 1.193 275 P CA 1.249 64.335 63.100 -0.024 0.000 0.763 275 P CB 0.829 32.535 31.700 0.010 0.000 0.810 276 G N 2.045 110.686 108.800 -0.264 0.000 2.259 276 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 276 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 276 G C -0.052 174.613 174.900 -0.392 0.000 1.001 276 G CA -0.435 44.242 45.100 -0.705 0.000 0.627 276 G HN 0.530 nan 8.290 nan 0.000 0.501 277 Y N 3.327 123.484 120.300 -0.239 0.000 2.667 277 Y HA 0.536 5.086 4.550 -0.000 0.000 0.340 277 Y C 1.139 177.002 175.900 -0.062 0.000 1.303 277 Y CA 0.154 58.194 58.100 -0.100 0.000 1.769 277 Y CB -0.233 38.248 38.460 0.033 0.000 1.804 277 Y HN 0.377 nan 8.280 nan 0.000 0.451 278 G N 0.450 109.147 108.800 -0.171 0.000 2.606 278 G HA2 0.440 4.400 3.960 -0.000 0.000 0.262 278 G HA3 0.440 4.400 3.960 -0.000 0.000 0.262 278 G C 0.761 175.575 174.900 -0.142 0.000 1.394 278 G CA -0.488 44.545 45.100 -0.111 0.000 1.044 278 G HN 0.958 nan 8.290 nan 0.000 0.553 279 G N -2.206 106.559 108.800 -0.059 0.000 2.168 279 G HA2 0.219 4.179 3.960 -0.000 0.000 0.263 279 G HA3 0.219 4.179 3.960 -0.000 0.000 0.263 279 G C 1.479 176.360 174.900 -0.032 0.000 0.977 279 G CA 1.224 46.299 45.100 -0.041 0.000 0.659 279 G HN 2.537 nan 8.290 nan 0.000 0.533 280 G N -1.608 107.185 108.800 -0.011 0.000 2.141 280 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.242 280 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.242 280 G C 1.198 176.002 174.900 -0.160 0.000 0.982 280 G CA 1.074 46.134 45.100 -0.067 0.000 0.662 280 G HN 0.629 nan 8.290 nan 0.000 0.527 281 M N 1.553 121.044 119.600 -0.183 0.000 2.159 281 M HA -0.066 4.414 4.480 -0.000 0.000 0.263 281 M C 2.892 179.234 176.300 0.069 0.000 1.063 281 M CA 2.353 57.525 55.300 -0.213 0.000 1.110 281 M CB -1.353 30.843 32.600 -0.673 0.000 1.374 281 M HN 0.764 nan 8.290 nan 0.000 0.411 282 S N -0.107 115.702 115.700 0.181 0.000 2.368 282 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 282 S C 2.016 176.687 174.600 0.119 0.000 1.030 282 S CA 1.760 60.129 58.200 0.282 0.000 0.999 282 S CB -0.758 62.589 63.200 0.245 0.000 0.844 282 S HN 0.462 nan 8.310 nan 0.000 0.459 283 S N 2.934 118.665 115.700 0.052 0.000 2.368 283 S HA 0.090 4.560 4.470 -0.000 0.000 0.225 283 S C 2.331 176.902 174.600 -0.048 0.000 1.030 283 S CA 1.004 59.209 58.200 0.008 0.000 0.999 283 S CB -0.958 62.226 63.200 -0.026 0.000 0.844 283 S HN 0.807 nan 8.310 nan 0.000 0.459 284 A N 2.186 124.954 122.820 -0.088 0.000 1.902 284 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 284 A C 2.112 179.695 177.584 -0.002 0.000 1.181 284 A CA 1.240 53.234 52.037 -0.072 0.000 0.623 284 A CB -0.325 18.624 19.000 -0.084 0.000 0.818 284 A HN 0.220 nan 8.150 nan 0.000 0.443 285 K N 0.011 120.444 120.400 0.054 0.000 2.097 285 K HA 0.033 4.353 4.320 -0.000 0.000 0.205 285 K C 2.241 178.855 176.600 0.023 0.000 1.050 285 K CA 1.292 57.618 56.287 0.065 0.000 0.938 285 K CB -0.932 31.652 32.500 0.141 0.000 0.718 285 K HN 0.440 nan 8.250 nan 0.000 0.442 286 A N 1.504 124.338 122.820 0.024 0.000 1.902 286 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 286 A C 2.417 180.004 177.584 0.004 0.000 1.181 286 A CA 2.192 54.235 52.037 0.010 0.000 0.623 286 A CB -0.642 18.368 19.000 0.018 0.000 0.818 286 A HN 0.292 nan 8.150 nan 0.000 0.443 287 A N -0.541 122.281 122.820 0.003 0.000 1.930 287 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 287 A C 2.199 179.777 177.584 -0.011 0.000 1.175 287 A CA 1.509 53.548 52.037 0.003 0.000 0.627 287 A CB -0.594 18.408 19.000 0.003 0.000 0.815 287 A HN 0.683 nan 8.150 nan 0.000 0.443 288 L N -0.412 120.796 121.223 -0.024 0.000 2.093 288 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 288 L C 2.285 179.123 176.870 -0.053 0.000 1.085 288 L CA 2.051 56.858 54.840 -0.055 0.000 0.755 288 L CB -0.289 41.729 42.059 -0.069 0.000 0.904 288 L HN 0.487 nan 8.230 nan 0.000 0.435 289 E N -1.139 119.040 120.200 -0.036 0.000 2.107 289 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 289 E C 2.229 178.815 176.600 -0.022 0.000 0.982 289 E CA 1.122 57.501 56.400 -0.035 0.000 0.809 289 E CB -0.050 29.633 29.700 -0.029 0.000 0.756 289 E HN 0.476 nan 8.360 nan 0.000 0.459 290 S N 0.800 116.492 115.700 -0.013 0.000 2.368 290 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 290 S C 1.482 176.079 174.600 -0.005 0.000 1.029 290 S CA 1.329 59.525 58.200 -0.006 0.000 0.988 290 S CB -0.163 63.038 63.200 0.001 0.000 0.838 290 S HN 0.141 nan 8.310 nan 0.000 0.462 291 D N 0.716 121.112 120.400 -0.007 0.000 2.178 291 D HA -0.039 4.601 4.640 -0.000 0.000 0.201 291 D C 1.971 178.266 176.300 -0.009 0.000 0.980 291 D CA 1.186 55.185 54.000 -0.001 0.000 0.842 291 D CB -0.816 39.975 40.800 -0.015 0.000 0.948 291 D HN 0.386 nan 8.370 nan 0.000 0.472 292 T N 0.608 115.145 114.554 -0.028 0.000 2.788 292 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 292 T C 1.997 176.692 174.700 -0.008 0.000 1.044 292 T CA 0.905 62.988 62.100 -0.029 0.000 1.139 292 T CB 0.084 68.925 68.868 -0.045 0.000 0.867 292 T HN 0.167 nan 8.240 nan 0.000 0.454 293 R N 0.208 120.704 120.500 -0.006 0.000 2.066 293 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 293 R C 2.546 178.850 176.300 0.007 0.000 1.131 293 R CA 1.045 57.145 56.100 -0.001 0.000 0.955 293 R CB -0.680 29.613 30.300 -0.011 0.000 0.851 293 R HN 0.233 nan 8.270 nan 0.000 0.432 294 V N 1.708 121.624 119.914 0.004 0.000 2.343 294 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 294 V C 2.338 178.465 176.094 0.055 0.000 1.051 294 V CA 1.664 63.965 62.300 0.003 0.000 1.036 294 V CB -0.464 31.380 31.823 0.036 0.000 0.654 294 V HN 0.284 nan 8.190 nan 0.000 0.451 295 L N 0.103 121.378 121.223 0.087 0.000 2.083 295 L HA -0.159 4.180 4.340 -0.000 0.000 0.209 295 L C 2.742 179.667 176.870 0.093 0.000 1.083 295 L CA 1.499 56.410 54.840 0.118 0.000 0.752 295 L CB -0.802 41.292 42.059 0.058 0.000 0.899 295 L HN 0.364 nan 8.230 nan 0.000 0.433 296 A N -0.561 122.291 122.820 0.055 0.000 1.908 296 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 296 A C 2.185 179.798 177.584 0.049 0.000 1.181 296 A CA 1.746 53.808 52.037 0.043 0.000 0.627 296 A CB -0.869 18.147 19.000 0.028 0.000 0.818 296 A HN 0.499 nan 8.150 nan 0.000 0.445 297 Y N 0.268 120.516 120.300 -0.087 0.000 2.089 297 Y HA -0.272 4.278 4.550 -0.000 0.000 0.282 297 Y C 2.573 178.413 175.900 -0.100 0.000 1.139 297 Y CA 2.297 60.315 58.100 -0.137 0.000 1.123 297 Y CB -0.530 37.781 38.460 -0.249 0.000 0.980 297 Y HN 0.469 nan 8.280 nan 0.000 0.493 298 H N 0.212 119.250 119.070 -0.053 0.000 2.290 298 H HA -0.160 4.396 4.556 -0.000 0.000 0.298 298 H C 2.450 177.721 175.328 -0.096 0.000 1.087 298 H CA 2.135 58.101 56.048 -0.137 0.000 1.291 298 H CB -0.762 29.030 29.762 0.049 0.000 1.369 298 H HN 0.392 nan 8.280 nan 0.000 0.492 299 L N -0.191 121.129 121.223 0.162 0.000 2.141 299 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 299 L C 2.777 179.710 176.870 0.105 0.000 1.094 299 L CA 0.971 55.944 54.840 0.221 0.000 0.763 299 L CB -0.632 41.521 42.059 0.156 0.000 0.908 299 L HN 0.294 nan 8.230 nan 0.000 0.437 300 G N -0.427 108.371 108.800 -0.004 0.000 2.404 300 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.215 300 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.215 300 G C 1.774 176.612 174.900 -0.102 0.000 1.174 300 G CA 0.155 45.231 45.100 -0.041 0.000 0.780 300 G HN 0.121 nan 8.290 nan 0.000 0.537 301 R N 0.501 120.869 120.500 -0.220 0.000 2.073 301 R HA 0.042 4.382 4.340 -0.000 0.000 0.229 301 R C 2.157 178.313 176.300 -0.240 0.000 1.120 301 R CA 1.223 57.169 56.100 -0.258 0.000 0.967 301 R CB -0.830 29.205 30.300 -0.441 0.000 0.862 301 R HN 0.482 nan 8.270 nan 0.000 0.436 302 N N -1.006 117.508 118.700 -0.309 0.000 2.415 302 N HA -0.040 4.700 4.740 -0.000 0.000 0.176 302 N C 0.359 175.455 175.510 -0.690 0.000 1.042 302 N CA 0.611 53.334 53.050 -0.546 0.000 0.902 302 N CB 0.270 38.307 38.487 -0.749 0.000 0.986 302 N HN 0.200 nan 8.380 nan 0.000 0.447 303 Y N -0.989 119.282 120.300 -0.049 0.000 2.610 303 Y HA 0.267 4.817 4.550 -0.000 0.000 0.254 303 Y C 0.164 176.045 175.900 -0.032 0.000 1.110 303 Y CA -0.685 57.395 58.100 -0.034 0.000 1.238 303 Y CB 0.131 38.576 38.460 -0.025 0.000 1.322 303 Y HN -0.151 nan 8.280 nan 0.000 0.547 304 N N 1.383 120.125 118.700 0.071 0.000 2.735 304 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 304 N C -1.007 174.535 175.510 0.053 0.000 1.083 304 N CA 0.514 53.587 53.050 0.037 0.000 0.703 304 N CB -1.264 37.235 38.487 0.021 0.000 1.005 304 N HN 0.462 nan 8.380 nan 0.000 0.550 305 I N 0.503 121.122 120.570 0.081 0.000 2.460 305 I HA 0.361 4.531 4.170 -0.000 0.000 0.298 305 I C 0.769 176.902 176.117 0.026 0.000 0.989 305 I CA -0.786 60.544 61.300 0.049 0.000 1.173 305 I CB 1.523 39.554 38.000 0.051 0.000 1.338 305 I HN 0.002 nan 8.210 nan 0.000 0.456 306 R N 5.492 125.992 120.500 -0.001 0.000 2.598 306 R HA 0.760 5.100 4.340 -0.000 0.000 0.279 306 R C -0.936 175.353 176.300 -0.018 0.000 0.984 306 R CA -0.826 55.266 56.100 -0.014 0.000 0.999 306 R CB 2.384 32.662 30.300 -0.037 0.000 1.114 306 R HN 0.539 nan 8.270 nan 0.000 0.493 307 I N 1.099 121.658 120.570 -0.018 0.000 2.692 307 I HA 0.390 4.560 4.170 -0.000 0.000 0.293 307 I C -1.561 174.537 176.117 -0.032 0.000 1.200 307 I CA -0.557 60.727 61.300 -0.026 0.000 1.036 307 I CB 1.898 39.888 38.000 -0.018 0.000 1.258 307 I HN 0.657 nan 8.210 nan 0.000 0.421 308 N N 3.303 121.977 118.700 -0.043 0.000 2.774 308 N HA 0.457 5.197 4.740 -0.000 0.000 0.264 308 N C -1.586 173.890 175.510 -0.058 0.000 1.415 308 N CA -0.526 52.497 53.050 -0.044 0.000 0.815 308 N CB 2.432 40.895 38.487 -0.040 0.000 1.514 308 N HN 0.519 nan 8.380 nan 0.000 0.523 309 T N 0.209 114.723 114.554 -0.067 0.000 2.909 309 T HA 0.635 4.985 4.350 -0.000 0.000 0.299 309 T C -1.134 173.496 174.700 -0.115 0.000 1.073 309 T CA -0.500 61.546 62.100 -0.090 0.000 0.999 309 T CB 0.720 69.529 68.868 -0.098 0.000 1.098 309 T HN 0.289 nan 8.240 nan 0.000 0.477 310 I N 3.323 123.813 120.570 -0.134 0.000 2.330 310 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 310 I C 0.435 176.409 176.117 -0.240 0.000 1.001 310 I CA -0.572 60.626 61.300 -0.169 0.000 1.193 310 I CB 1.763 39.676 38.000 -0.143 0.000 1.345 310 I HN 0.481 nan 8.210 nan 0.000 0.461 311 S N 5.833 121.316 115.700 -0.361 0.000 2.400 311 S HA 0.583 5.053 4.470 -0.000 0.000 0.295 311 S C 0.057 174.517 174.600 -0.233 0.000 1.113 311 S CA -0.589 57.357 58.200 -0.422 0.000 1.064 311 S CB 0.072 62.661 63.200 -1.018 0.000 0.990 311 S HN 0.647 nan 8.310 nan 0.000 0.502 312 A N 4.192 126.934 122.820 -0.131 0.000 2.303 312 A HA 0.795 5.115 4.320 -0.000 0.000 0.317 312 A C 0.791 178.469 177.584 0.156 0.000 1.149 312 A CA -0.350 51.642 52.037 -0.074 0.000 0.822 312 A CB 0.580 19.322 19.000 -0.431 0.000 1.131 312 A HN 0.873 nan 8.150 nan 0.000 0.493 313 G N 0.335 109.246 108.800 0.185 0.000 2.621 313 G HA2 0.535 4.495 3.960 -0.000 0.000 0.271 313 G HA3 0.535 4.495 3.960 -0.000 0.000 0.271 313 G C -2.705 172.349 174.900 0.257 0.000 1.236 313 G CA -1.237 44.008 45.100 0.242 0.000 0.958 313 G HN 0.555 nan 8.290 nan 0.000 0.512 314 P HA 0.336 nan 4.420 nan 0.000 0.275 314 P C -0.711 176.647 177.300 0.097 0.000 1.227 314 P CA -0.182 62.987 63.100 0.115 0.000 0.781 314 P CB 1.136 32.886 31.700 0.083 0.000 0.906 315 L N 2.409 123.647 121.223 0.025 0.000 2.408 315 L HA 0.383 4.723 4.340 -0.000 0.000 0.268 315 L C 0.445 177.265 176.870 -0.085 0.000 0.986 315 L CA -1.055 53.737 54.840 -0.079 0.000 0.820 315 L CB 2.369 44.232 42.059 -0.327 0.000 1.303 315 L HN 0.281 nan 8.230 nan 0.000 0.411 316 K N 2.800 123.166 120.400 -0.057 0.000 2.166 316 K HA 0.154 4.474 4.320 -0.000 0.000 0.273 316 K C -0.184 176.370 176.600 -0.078 0.000 1.095 316 K CA -0.047 56.213 56.287 -0.044 0.000 0.985 316 K CB 0.275 32.763 32.500 -0.019 0.000 1.172 316 K HN 0.647 nan 8.250 nan 0.000 0.401 368 F N 1.015 121.025 119.950 0.099 0.000 2.269 368 F HA 0.113 4.640 4.527 -0.000 0.000 0.301 368 F C 2.270 178.165 175.800 0.158 0.000 1.082 368 F CA 0.726 58.823 58.000 0.161 0.000 1.360 368 F CB -0.241 38.852 39.000 0.156 0.000 1.041 368 F HN 0.250 nan 8.300 nan 0.000 0.512 369 I N 0.443 121.168 120.570 0.258 0.000 2.361 369 I HA -0.271 3.899 4.170 -0.000 0.000 0.251 369 I C 1.929 178.127 176.117 0.135 0.000 1.133 369 I CA 1.683 63.075 61.300 0.154 0.000 1.413 369 I CB -0.613 37.440 38.000 0.089 0.000 1.073 369 I HN 0.050 nan 8.210 nan 0.000 0.424 370 D N -0.653 119.827 120.400 0.134 0.000 2.144 370 D HA -0.236 4.404 4.640 -0.000 0.000 0.200 370 D C 1.929 178.347 176.300 0.198 0.000 0.978 370 D CA 1.280 55.353 54.000 0.122 0.000 0.833 370 D CB -0.383 40.465 40.800 0.080 0.000 0.961 370 D HN 0.417 nan 8.370 nan 0.000 0.470 371 Y N 2.306 122.667 120.300 0.101 0.000 2.114 371 Y HA -0.161 4.389 4.550 -0.000 0.000 0.284 371 Y C 2.358 178.377 175.900 0.198 0.000 1.143 371 Y CA 1.341 59.528 58.100 0.145 0.000 1.135 371 Y CB -0.808 37.748 38.460 0.161 0.000 0.980 371 Y HN -0.070 nan 8.280 nan 0.000 0.499 372 A N 0.724 123.552 122.820 0.013 0.000 1.892 372 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 372 A C 2.445 180.053 177.584 0.040 0.000 1.188 372 A CA 2.307 54.301 52.037 -0.071 0.000 0.631 372 A CB -1.285 17.743 19.000 0.047 0.000 0.822 372 A HN 0.573 nan 8.150 nan 0.000 0.447 373 I N -0.823 119.793 120.570 0.077 0.000 2.226 373 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 373 I C 2.619 178.785 176.117 0.082 0.000 1.100 373 I CA 1.834 63.182 61.300 0.080 0.000 1.374 373 I CB -0.389 37.651 38.000 0.066 0.000 1.057 373 I HN 0.589 nan 8.210 nan 0.000 0.413 374 E N 0.697 120.959 120.200 0.104 0.000 2.051 374 E HA -0.297 4.053 4.350 -0.000 0.000 0.192 374 E C 2.338 179.002 176.600 0.106 0.000 0.991 374 E CA 1.429 57.892 56.400 0.106 0.000 0.799 374 E CB -0.271 29.528 29.700 0.165 0.000 0.748 374 E HN 0.466 nan 8.360 nan 0.000 0.449 375 Y N 1.037 121.343 120.300 0.010 0.000 2.128 375 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 375 Y C 2.723 178.691 175.900 0.113 0.000 1.154 375 Y CA 2.090 60.236 58.100 0.076 0.000 1.149 375 Y CB -0.597 37.761 38.460 -0.171 0.000 0.976 375 Y HN 0.092 nan 8.280 nan 0.000 0.505 376 S N -0.105 115.728 115.700 0.221 0.000 2.359 376 S HA -0.266 4.204 4.470 -0.000 0.000 0.224 376 S C 1.875 176.489 174.600 0.023 0.000 1.035 376 S CA 1.962 60.249 58.200 0.145 0.000 1.018 376 S CB -0.453 62.832 63.200 0.142 0.000 0.876 376 S HN 0.689 nan 8.310 nan 0.000 0.448 377 E N 0.141 120.339 120.200 -0.003 0.000 2.274 377 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 377 E C 2.093 178.610 176.600 -0.137 0.000 0.996 377 E CA 0.634 57.007 56.400 -0.046 0.000 0.840 377 E CB 0.005 29.691 29.700 -0.023 0.000 0.772 377 E HN 0.508 nan 8.360 nan 0.000 0.491 378 K N -0.252 119.996 120.400 -0.254 0.000 2.098 378 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 378 K C 0.987 177.215 176.600 -0.620 0.000 1.051 378 K CA 0.976 56.948 56.287 -0.525 0.000 0.957 378 K CB 0.220 32.225 32.500 -0.825 0.000 0.738 378 K HN 0.095 nan 8.250 nan 0.000 0.447 379 Y N -0.153 119.979 120.300 -0.280 0.000 2.442 379 Y HA 0.388 4.938 4.550 -0.000 0.000 0.250 379 Y C 0.478 176.294 175.900 -0.140 0.000 1.113 379 Y CA -0.370 57.568 58.100 -0.271 0.000 1.273 379 Y CB 0.369 38.517 38.460 -0.520 0.000 1.138 379 Y HN -0.020 nan 8.280 nan 0.000 0.522 380 A N 1.575 124.408 122.820 0.021 0.000 2.483 380 A HA 0.151 4.471 4.320 -0.000 0.000 0.238 380 A C -1.350 176.240 177.584 0.009 0.000 1.070 380 A CA -0.929 51.126 52.037 0.030 0.000 0.770 380 A CB -0.047 18.973 19.000 0.033 0.000 1.008 380 A HN 0.121 nan 8.150 nan 0.000 0.497 381 P HA -0.105 nan 4.420 nan 0.000 0.216 381 P C -0.041 177.256 177.300 -0.005 0.000 1.154 381 P CA 1.017 64.118 63.100 0.001 0.000 0.865 381 P CB 0.014 31.712 31.700 -0.003 0.000 0.789 382 L N -0.233 120.988 121.223 -0.002 0.000 2.272 382 L HA 0.219 4.559 4.340 -0.000 0.000 0.289 382 L C 1.415 178.281 176.870 -0.007 0.000 1.032 382 L CA -0.027 54.811 54.840 -0.004 0.000 0.810 382 L CB 0.932 42.992 42.059 0.002 0.000 1.205 382 L HN -0.183 nan 8.230 nan 0.000 0.422 383 R N 1.267 121.758 120.500 -0.014 0.000 2.148 383 R HA -0.012 4.328 4.340 -0.000 0.000 0.223 383 R C 0.646 176.939 176.300 -0.012 0.000 1.088 383 R CA 0.199 56.285 56.100 -0.022 0.000 0.985 383 R CB -0.334 29.949 30.300 -0.028 0.000 0.880 383 R HN 0.752 nan 8.270 nan 0.000 0.451 384 Q N 2.211 122.009 119.800 -0.003 0.000 2.479 384 Q HA 0.006 4.346 4.340 -0.000 0.000 0.267 384 Q C -0.291 175.716 176.000 0.010 0.000 1.071 384 Q CA 0.205 56.009 55.803 0.003 0.000 0.935 384 Q CB 0.764 29.506 28.738 0.007 0.000 1.295 384 Q HN -0.071 nan 8.270 nan 0.000 0.476 385 K N 1.495 121.903 120.400 0.013 0.000 2.350 385 K HA 0.105 4.425 4.320 -0.000 0.000 0.279 385 K C -0.467 176.153 176.600 0.033 0.000 1.027 385 K CA -0.520 55.780 56.287 0.021 0.000 0.969 385 K CB 0.407 32.918 32.500 0.018 0.000 0.954 385 K HN 0.564 nan 8.250 nan 0.000 0.474 386 L N 6.323 127.573 121.223 0.046 0.000 2.361 386 L HA 0.230 4.570 4.340 -0.000 0.000 0.278 386 L C -0.972 175.938 176.870 0.066 0.000 1.113 386 L CA 0.294 55.174 54.840 0.065 0.000 0.849 386 L CB 0.326 42.439 42.059 0.090 0.000 1.155 386 L HN 0.517 nan 8.230 nan 0.000 0.452 387 L N 3.889 125.154 121.223 0.070 0.000 2.334 387 L HA 0.434 4.774 4.340 -0.000 0.000 0.272 387 L C 1.452 178.380 176.870 0.096 0.000 1.020 387 L CA -0.284 54.594 54.840 0.065 0.000 0.812 387 L CB 1.766 43.858 42.059 0.055 0.000 1.264 387 L HN 0.785 nan 8.230 nan 0.000 0.439 388 S N -1.365 114.381 115.700 0.077 0.000 2.419 388 S HA -0.169 4.301 4.470 -0.000 0.000 0.233 388 S C 1.534 176.221 174.600 0.145 0.000 1.016 388 S CA 1.406 59.673 58.200 0.112 0.000 0.974 388 S CB -0.658 62.569 63.200 0.046 0.000 0.786 388 S HN 0.881 nan 8.310 nan 0.000 0.492 389 T N -1.255 113.359 114.554 0.101 0.000 3.085 389 T HA 0.069 4.419 4.350 -0.000 0.000 0.263 389 T C 1.142 175.885 174.700 0.071 0.000 1.127 389 T CA 0.698 62.844 62.100 0.077 0.000 1.103 389 T CB -0.314 68.589 68.868 0.057 0.000 0.921 389 T HN 0.242 nan 8.240 nan 0.000 0.510 390 D N 1.461 121.910 120.400 0.081 0.000 2.117 390 D HA 0.027 4.667 4.640 -0.000 0.000 0.198 390 D C 1.824 178.168 176.300 0.074 0.000 0.982 390 D CA 0.675 54.716 54.000 0.069 0.000 0.828 390 D CB -0.163 40.679 40.800 0.071 0.000 0.967 390 D HN 0.341 nan 8.370 nan 0.000 0.464 391 I N 1.198 121.834 120.570 0.110 0.000 2.315 391 I HA -0.095 4.075 4.170 -0.000 0.000 0.248 391 I C 2.521 178.679 176.117 0.069 0.000 1.117 391 I CA 0.972 62.321 61.300 0.082 0.000 1.404 391 I CB -0.819 37.252 38.000 0.118 0.000 1.071 391 I HN -0.025 nan 8.210 nan 0.000 0.419 392 G N -0.050 108.801 108.800 0.085 0.000 2.446 392 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 392 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 392 G C 1.804 176.730 174.900 0.044 0.000 1.168 392 G CA 1.299 46.432 45.100 0.055 0.000 0.771 392 G HN 0.510 nan 8.290 nan 0.000 0.551 393 S N 0.205 115.932 115.700 0.046 0.000 2.383 393 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 393 S C 2.278 176.927 174.600 0.081 0.000 1.026 393 S CA 1.328 59.558 58.200 0.049 0.000 0.981 393 S CB -0.402 62.817 63.200 0.031 0.000 0.818 393 S HN 0.118 nan 8.310 nan 0.000 0.472 394 V N 2.601 122.560 119.914 0.075 0.000 2.358 394 V HA -0.097 4.023 4.120 -0.000 0.000 0.246 394 V C 3.147 179.328 176.094 0.146 0.000 1.047 394 V CA 1.604 63.975 62.300 0.118 0.000 1.035 394 V CB -1.538 30.328 31.823 0.073 0.000 0.658 394 V HN 0.660 nan 8.190 nan 0.000 0.452 395 A N -0.539 122.324 122.820 0.072 0.000 1.877 395 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 395 A C 2.568 180.173 177.584 0.034 0.000 1.186 395 A CA 2.250 54.308 52.037 0.034 0.000 0.620 395 A CB -0.884 18.122 19.000 0.009 0.000 0.822 395 A HN 0.475 nan 8.150 nan 0.000 0.443 396 S N -1.361 114.371 115.700 0.053 0.000 2.370 396 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 396 S C 1.777 176.420 174.600 0.072 0.000 1.033 396 S CA 1.860 60.087 58.200 0.045 0.000 1.011 396 S CB -0.543 62.687 63.200 0.050 0.000 0.852 396 S HN 0.670 nan 8.310 nan 0.000 0.457 397 F N 1.804 121.745 119.950 -0.015 0.000 2.146 397 F HA 0.096 4.623 4.527 -0.000 0.000 0.298 397 F C 1.759 177.552 175.800 -0.012 0.000 1.096 397 F CA 1.321 59.314 58.000 -0.012 0.000 1.275 397 F CB -0.420 38.575 39.000 -0.008 0.000 1.008 397 F HN 0.184 nan 8.300 nan 0.000 0.480 398 L N -0.008 121.074 121.223 -0.235 0.000 2.201 398 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 398 L C 2.172 178.894 176.870 -0.247 0.000 1.105 398 L CA 0.854 55.497 54.840 -0.330 0.000 0.775 398 L CB -0.531 41.469 42.059 -0.099 0.000 0.913 398 L HN 0.257 nan 8.230 nan 0.000 0.440 399 L N -1.026 120.105 121.223 -0.154 0.000 2.492 399 L HA 0.023 4.363 4.340 -0.000 0.000 0.223 399 L C 1.517 178.317 176.870 -0.115 0.000 1.132 399 L CA -0.158 54.617 54.840 -0.109 0.000 0.850 399 L CB -0.124 41.897 42.059 -0.065 0.000 0.966 399 L HN 0.267 nan 8.230 nan 0.000 0.454 400 S N -0.935 114.671 115.700 -0.156 0.000 2.707 400 S HA 0.246 4.715 4.470 -0.000 0.000 0.276 400 S C 0.948 175.454 174.600 -0.156 0.000 1.179 400 S CA -0.665 57.464 58.200 -0.120 0.000 0.992 400 S CB 1.267 64.426 63.200 -0.069 0.000 1.030 400 S HN 0.096 nan 8.310 nan 0.000 0.554 401 R N 0.051 120.495 120.500 -0.093 0.000 2.307 401 R HA 0.094 4.434 4.340 -0.000 0.000 0.199 401 R C 1.371 177.623 176.300 -0.080 0.000 1.000 401 R CA 0.360 56.412 56.100 -0.080 0.000 1.023 401 R CB -0.103 30.174 30.300 -0.039 0.000 0.908 401 R HN 0.621 nan 8.270 nan 0.000 0.473 402 E N 0.204 120.357 120.200 -0.078 0.000 2.265 402 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 402 E C 1.120 177.666 176.600 -0.090 0.000 0.996 402 E CA 1.259 57.662 56.400 0.004 0.000 0.832 402 E CB 0.078 29.887 29.700 0.183 0.000 0.756 402 E HN 0.256 nan 8.360 nan 0.000 0.491 403 S N 0.364 115.827 115.700 -0.395 0.000 2.561 403 S HA 0.127 4.597 4.470 -0.000 0.000 0.245 403 S C 1.396 175.879 174.600 -0.196 0.000 1.001 403 S CA -0.554 57.392 58.200 -0.424 0.000 1.002 403 S CB 0.013 62.666 63.200 -0.912 0.000 0.805 403 S HN 0.241 nan 8.310 nan 0.000 0.458 404 R N 0.753 121.184 120.500 -0.115 0.000 2.211 404 R HA -0.010 4.330 4.340 -0.000 0.000 0.240 404 R C 1.426 177.700 176.300 -0.043 0.000 1.144 404 R CA 1.549 57.607 56.100 -0.069 0.000 0.992 404 R CB -0.615 29.661 30.300 -0.041 0.000 0.869 404 R HN 0.459 nan 8.270 nan 0.000 0.462 405 A N 1.085 123.888 122.820 -0.028 0.000 2.387 405 A HA 0.342 4.662 4.320 -0.000 0.000 0.234 405 A C 0.531 178.113 177.584 -0.004 0.000 1.253 405 A CA -0.420 51.612 52.037 -0.007 0.000 0.894 405 A CB 0.280 19.285 19.000 0.009 0.000 0.963 405 A HN 0.218 nan 8.150 nan 0.000 0.508 406 I N 0.335 120.892 120.570 -0.022 0.000 2.330 406 I HA 0.415 4.585 4.170 -0.000 0.000 0.289 406 I C -0.106 175.995 176.117 -0.026 0.000 1.001 406 I CA -0.159 61.134 61.300 -0.012 0.000 1.193 406 I CB 1.817 39.812 38.000 -0.007 0.000 1.345 406 I HN 0.052 nan 8.210 nan 0.000 0.461 407 T N 3.223 117.772 114.554 -0.009 0.000 2.889 407 T HA 0.545 4.894 4.350 -0.000 0.000 0.315 407 T C 0.386 175.087 174.700 0.000 0.000 1.291 407 T CA 0.384 62.477 62.100 -0.011 0.000 1.028 407 T CB 1.595 70.458 68.868 -0.009 0.000 1.235 407 T HN 0.945 nan 8.240 nan 0.000 0.491 408 G N 2.340 111.138 108.800 -0.003 0.000 2.162 408 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.260 408 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.260 408 G C -0.076 174.823 174.900 -0.003 0.000 0.976 408 G CA 0.269 45.369 45.100 0.000 0.000 0.655 408 G HN 0.727 nan 8.290 nan 0.000 0.533 409 Q N 0.331 120.128 119.800 -0.004 0.000 2.214 409 Q HA 0.594 4.934 4.340 -0.000 0.000 0.251 409 Q C -0.054 175.936 176.000 -0.017 0.000 0.936 409 Q CA -0.100 55.704 55.803 0.003 0.000 0.894 409 Q CB 1.380 30.130 28.738 0.018 0.000 1.252 409 Q HN 0.191 nan 8.270 nan 0.000 0.448 410 T N 2.673 117.219 114.554 -0.013 0.000 2.743 410 T HA 0.455 4.805 4.350 -0.000 0.000 0.292 410 T C 0.086 174.753 174.700 -0.054 0.000 0.972 410 T CA -0.431 61.625 62.100 -0.073 0.000 0.967 410 T CB 0.290 69.106 68.868 -0.087 0.000 0.926 410 T HN 0.239 nan 8.240 nan 0.000 0.459 411 I N 3.976 124.489 120.570 -0.095 0.000 2.339 411 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 411 I C -0.415 175.647 176.117 -0.092 0.000 0.994 411 I CA -1.016 60.275 61.300 -0.015 0.000 1.191 411 I CB 0.890 38.904 38.000 0.023 0.000 1.343 411 I HN 0.632 nan 8.210 nan 0.000 0.458 412 Y N 5.222 125.504 120.300 -0.030 0.000 2.393 412 Y HA 0.273 4.823 4.550 -0.000 0.000 0.338 412 Y C 0.490 176.368 175.900 -0.037 0.000 1.029 412 Y CA -0.182 57.888 58.100 -0.051 0.000 1.239 412 Y CB 1.128 39.535 38.460 -0.089 0.000 1.170 412 Y HN 0.230 nan 8.280 nan 0.000 0.515 413 V N 4.354 124.306 119.914 0.063 0.000 2.276 413 V HA 0.225 4.345 4.120 -0.000 0.000 0.268 413 V C -0.637 175.502 176.094 0.074 0.000 1.032 413 V CA -0.587 61.745 62.300 0.053 0.000 0.810 413 V CB 0.672 32.505 31.823 0.016 0.000 1.060 413 V HN 0.894 nan 8.190 nan 0.000 0.446 414 D N 1.694 122.149 120.400 0.092 0.000 2.755 414 D HA 0.055 4.695 4.640 -0.000 0.000 0.293 414 D C 0.466 176.811 176.300 0.074 0.000 1.642 414 D CA -0.439 53.623 54.000 0.104 0.000 0.825 414 D CB -0.401 40.479 40.800 0.134 0.000 1.303 414 D HN 0.235 nan 8.370 nan 0.000 0.434 415 N N 0.791 119.525 118.700 0.055 0.000 2.713 415 N HA -0.176 4.564 4.740 -0.000 0.000 0.251 415 N C 1.257 176.777 175.510 0.018 0.000 1.117 415 N CA 1.851 54.922 53.050 0.034 0.000 0.770 415 N CB -1.404 37.105 38.487 0.037 0.000 1.137 415 N HN 0.864 nan 8.380 nan 0.000 0.566 416 G N -0.946 107.859 108.800 0.008 0.000 2.157 416 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.248 416 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.248 416 G C 0.856 175.729 174.900 -0.045 0.000 0.979 416 G CA 0.577 45.660 45.100 -0.029 0.000 0.650 416 G HN 0.439 nan 8.290 nan 0.000 0.529 417 L N 2.106 123.321 121.223 -0.012 0.000 2.081 417 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 417 L C 2.554 179.383 176.870 -0.069 0.000 1.080 417 L CA 3.211 58.057 54.840 0.010 0.000 0.754 417 L CB -0.811 41.295 42.059 0.077 0.000 0.893 417 L HN 0.703 nan 8.230 nan 0.000 0.433 418 N N 0.324 118.885 118.700 -0.231 0.000 2.258 418 N HA -0.264 4.476 4.740 -0.000 0.000 0.187 418 N C 1.825 177.140 175.510 -0.324 0.000 1.012 418 N CA 2.020 54.760 53.050 -0.517 0.000 0.870 418 N CB -0.999 36.814 38.487 -1.122 0.000 0.977 418 N HN 0.702 nan 8.380 nan 0.000 0.434 419 I N -3.518 116.925 120.570 -0.211 0.000 3.111 419 I HA 0.090 4.260 4.170 -0.000 0.000 0.272 419 I C 0.176 176.273 176.117 -0.033 0.000 1.268 419 I CA 0.067 61.289 61.300 -0.130 0.000 1.467 419 I CB -0.194 37.744 38.000 -0.103 0.000 1.087 419 I HN 0.008 nan 8.210 nan 0.000 0.467 420 M N 0.489 120.096 119.600 0.011 0.000 2.250 420 M HA 0.170 4.650 4.480 -0.000 0.000 0.344 420 M C 0.335 176.742 176.300 0.178 0.000 1.150 420 M CA -0.147 55.202 55.300 0.081 0.000 1.147 420 M CB 0.911 33.557 32.600 0.078 0.000 1.498 420 M HN 0.134 nan 8.290 nan 0.000 0.461 421 F N 2.460 122.406 119.950 -0.008 0.000 2.394 421 F HA 0.403 4.930 4.527 -0.000 0.000 0.269 421 F C 0.068 175.864 175.800 -0.006 0.000 1.012 421 F CA 0.327 58.324 58.000 -0.006 0.000 1.138 421 F CB 0.013 39.007 39.000 -0.010 0.000 1.140 421 F HN 0.374 nan 8.300 nan 0.000 0.623 422 L N 1.604 122.717 121.223 -0.183 0.000 2.322 422 L HA 0.416 4.756 4.340 -0.000 0.000 0.279 422 L C -2.166 174.604 176.870 -0.167 0.000 1.036 422 L CA -2.070 52.581 54.840 -0.315 0.000 0.807 422 L CB 0.611 42.437 42.059 -0.388 0.000 1.226 422 L HN 0.021 nan 8.230 nan 0.000 0.433 423 P HA 0.015 nan 4.420 nan 0.000 0.266 423 P C -1.222 176.023 177.300 -0.091 0.000 1.193 423 P CA -0.151 62.745 63.100 -0.340 0.000 0.770 423 P CB 0.287 31.657 31.700 -0.549 0.000 0.836 424 D N 0.000 120.434 120.400 0.057 0.000 6.856 424 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 424 D CA 0.000 54.042 54.000 0.070 0.000 0.868 424 D CB 0.000 40.847 40.800 0.078 0.000 0.688 424 D HN 0.000 nan 8.370 nan 0.000 0.683