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 2e5a_1_A DATA FIRST_RESID 5 DATA SEQUENCE GLILQSISND VYHNLAVEDW IHDHMNLEGK PVLFLWRNSP TVVIGRHQNP DATA SEQUENCE WQECNLNLMR EEGVKLARRR SGGGTVYHDM GNINLTFFTT KKKYDRMENL DATA SEQUENCE KLVVRALKAV HPHLDVQATK RFDLLLDGQF KISGTASKIG RNAAYHHCTL DATA SEQUENCE LCGTDGTFLS SLLKSPYQGI RSNATASTPA LVKNLMEKDP TLTCEVVINA DATA SEQUENCE VATEYATSHQ IDNHIHLINP TDETVFPGIN SKAIELQTWE WIYGKTPKFS DATA SEQUENCE VDTSFTVLHX XSHVEIKVFI DVKNGRIEVC NIEAPDHWLP LEICDQLNSS DATA SEQUENCE LIGSKFSPIE TTVXXXXXXX XXXXXDELHS KWNILCEKIK GIM 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 5 G C 0.000 175.007 174.900 0.178 0.000 0.946 5 G CA 0.000 45.187 45.100 0.144 0.000 0.502 6 L N -0.381 120.975 121.223 0.221 0.000 2.549 6 L HA 0.753 5.093 4.340 -0.001 0.000 0.259 6 L C -1.403 175.550 176.870 0.138 0.000 0.934 6 L CA -0.518 54.422 54.840 0.168 0.000 0.865 6 L CB 1.987 44.087 42.059 0.069 0.000 1.352 6 L HN 0.568 nan 8.230 nan 0.000 0.410 7 I N 5.625 126.296 120.570 0.169 0.000 2.382 7 I HA 0.501 4.670 4.170 -0.001 0.000 0.286 7 I C -0.924 175.275 176.117 0.137 0.000 1.002 7 I CA -0.459 60.876 61.300 0.060 0.000 1.135 7 I CB 1.423 39.446 38.000 0.038 0.000 1.288 7 I HN 0.381 nan 8.210 nan 0.000 0.448 8 L N 6.123 127.419 121.223 0.122 0.000 2.362 8 L HA 0.609 4.948 4.340 -0.001 0.000 0.271 8 L C -0.552 176.453 176.870 0.226 0.000 1.002 8 L CA -0.608 54.353 54.840 0.203 0.000 0.818 8 L CB 2.034 44.220 42.059 0.211 0.000 1.298 8 L HN 0.567 nan 8.230 nan 0.000 0.420 9 Q N 1.541 121.447 119.800 0.177 0.000 2.304 9 Q HA 0.341 4.680 4.340 -0.001 0.000 0.270 9 Q C -0.967 175.136 176.000 0.170 0.000 1.035 9 Q CA -0.380 55.491 55.803 0.113 0.000 0.781 9 Q CB 2.396 31.137 28.738 0.006 0.000 1.261 9 Q HN 0.675 nan 8.270 nan 0.000 0.444 10 S N 3.300 119.132 115.700 0.219 0.000 2.549 10 S HA 0.134 4.603 4.470 -0.001 0.000 0.279 10 S C 1.129 175.785 174.600 0.093 0.000 1.321 10 S CA -0.372 57.953 58.200 0.208 0.000 1.054 10 S CB 0.297 63.658 63.200 0.268 0.000 0.899 10 S HN 0.679 nan 8.310 nan 0.000 0.497 11 I N 2.428 123.038 120.570 0.068 0.000 3.419 11 I HA 0.263 4.432 4.170 -0.001 0.000 0.286 11 I C 0.889 177.023 176.117 0.028 0.000 1.268 11 I CA -0.133 61.187 61.300 0.034 0.000 1.414 11 I CB -0.058 37.955 38.000 0.023 0.000 1.074 11 I HN 0.438 nan 8.210 nan 0.000 0.457 12 S N 1.436 117.160 115.700 0.041 0.000 2.585 12 S HA 0.319 4.788 4.470 -0.001 0.000 0.277 12 S C 0.375 175.015 174.600 0.067 0.000 1.241 12 S CA -0.530 57.694 58.200 0.039 0.000 1.041 12 S CB 0.642 63.859 63.200 0.027 0.000 0.987 12 S HN 0.514 nan 8.310 nan 0.000 0.512 13 N N 1.937 120.672 118.700 0.059 0.000 2.204 13 N HA 0.140 4.879 4.740 -0.001 0.000 0.219 13 N C -1.244 174.314 175.510 0.080 0.000 1.151 13 N CA -0.157 52.930 53.050 0.062 0.000 0.867 13 N CB 0.459 38.965 38.487 0.031 0.000 1.043 13 N HN 0.576 nan 8.380 nan 0.000 0.516 14 D N 0.712 121.178 120.400 0.110 0.000 2.365 14 D HA 0.045 4.684 4.640 -0.001 0.000 0.237 14 D C 1.167 177.531 176.300 0.106 0.000 1.190 14 D CA -0.253 53.831 54.000 0.140 0.000 0.867 14 D CB 1.141 42.097 40.800 0.260 0.000 1.050 14 D HN -0.184 nan 8.370 nan 0.000 0.491 15 V N 5.237 125.126 119.914 -0.041 0.000 2.370 15 V HA -0.328 3.791 4.120 -0.001 0.000 0.252 15 V C 1.026 177.038 176.094 -0.137 0.000 1.068 15 V CA 1.913 64.157 62.300 -0.094 0.000 1.061 15 V CB -0.677 30.963 31.823 -0.305 0.000 0.656 15 V HN 0.700 nan 8.190 nan 0.000 0.455 16 Y N -0.059 120.277 120.300 0.061 0.000 2.242 16 Y HA -0.120 4.429 4.550 -0.001 0.000 0.291 16 Y C 2.443 178.255 175.900 -0.147 0.000 1.137 16 Y CA 2.014 60.082 58.100 -0.053 0.000 1.181 16 Y CB -0.898 37.504 38.460 -0.097 0.000 0.989 16 Y HN 0.449 nan 8.280 nan 0.000 0.527 17 H N -0.840 118.293 119.070 0.104 0.000 2.428 17 H HA -0.072 4.483 4.556 -0.001 0.000 0.296 17 H C 1.815 177.080 175.328 -0.105 0.000 1.062 17 H CA 1.196 57.241 56.048 -0.005 0.000 1.350 17 H CB 0.051 29.815 29.762 0.003 0.000 1.403 17 H HN 0.205 nan 8.280 nan 0.000 0.533 18 N N 0.202 118.913 118.700 0.017 0.000 2.171 18 N HA -0.082 4.658 4.740 -0.001 0.000 0.184 18 N C 1.823 177.064 175.510 -0.448 0.000 1.021 18 N CA 0.645 53.593 53.050 -0.169 0.000 0.854 18 N CB -0.211 38.266 38.487 -0.016 0.000 0.994 18 N HN 0.295 nan 8.380 nan 0.000 0.426 19 L N 0.706 121.755 121.223 -0.289 0.000 2.083 19 L HA -0.118 4.221 4.340 -0.001 0.000 0.209 19 L C 2.323 179.076 176.870 -0.195 0.000 1.083 19 L CA 1.091 55.801 54.840 -0.216 0.000 0.752 19 L CB -0.461 41.584 42.059 -0.024 0.000 0.899 19 L HN 0.116 nan 8.230 nan 0.000 0.433 20 A N -0.441 122.281 122.820 -0.163 0.000 1.933 20 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 20 A C 2.344 179.819 177.584 -0.182 0.000 1.175 20 A CA 1.675 53.627 52.037 -0.141 0.000 0.628 20 A CB -0.773 18.157 19.000 -0.117 0.000 0.814 20 A HN 0.199 nan 8.150 nan 0.000 0.444 21 V N 0.095 119.802 119.914 -0.345 0.000 2.287 21 V HA -0.313 3.807 4.120 -0.001 0.000 0.248 21 V C 2.450 178.273 176.094 -0.451 0.000 1.053 21 V CA 2.395 64.346 62.300 -0.582 0.000 1.027 21 V CB -0.827 30.431 31.823 -0.943 0.000 0.646 21 V HN 0.643 nan 8.190 nan 0.000 0.447 22 E N -0.215 119.759 120.200 -0.377 0.000 2.049 22 E HA -0.280 4.069 4.350 -0.001 0.000 0.198 22 E C 2.032 178.558 176.600 -0.124 0.000 1.007 22 E CA 1.711 57.980 56.400 -0.219 0.000 0.809 22 E CB -0.278 29.167 29.700 -0.426 0.000 0.749 22 E HN 0.597 nan 8.360 nan 0.000 0.450 23 D N -0.130 120.209 120.400 -0.101 0.000 2.106 23 D HA -0.198 4.441 4.640 -0.001 0.000 0.191 23 D C 1.422 177.751 176.300 0.049 0.000 0.997 23 D CA 0.966 54.963 54.000 -0.005 0.000 0.834 23 D CB -0.510 40.269 40.800 -0.035 0.000 0.956 23 D HN 0.287 nan 8.370 nan 0.000 0.448 24 W N 1.140 122.365 121.300 -0.125 0.000 2.354 24 W HA -0.102 4.557 4.660 -0.001 0.000 0.315 24 W C 2.312 178.796 176.519 -0.057 0.000 1.206 24 W CA 1.229 58.561 57.345 -0.022 0.000 1.290 24 W CB -0.388 29.021 29.460 -0.085 0.000 1.152 24 W HN -0.105 nan 8.180 nan 0.000 0.489 25 I N -0.838 119.796 120.570 0.106 0.000 2.163 25 I HA -0.424 3.746 4.170 -0.001 0.000 0.243 25 I C 2.683 178.661 176.117 -0.232 0.000 1.085 25 I CA 1.884 63.070 61.300 -0.190 0.000 1.347 25 I CB -1.167 36.322 38.000 -0.852 0.000 1.044 25 I HN 0.151 nan 8.210 nan 0.000 0.408 26 H N 0.939 119.908 119.070 -0.168 0.000 2.321 26 H HA -0.244 4.312 4.556 -0.001 0.000 0.295 26 H C 1.554 176.772 175.328 -0.182 0.000 1.102 26 H CA 2.251 58.301 56.048 0.005 0.000 1.266 26 H CB 0.163 30.025 29.762 0.166 0.000 1.363 26 H HN 0.340 nan 8.280 nan 0.000 0.492 27 D N -1.461 118.736 120.400 -0.338 0.000 2.249 27 D HA -0.035 4.605 4.640 -0.001 0.000 0.205 27 D C 1.567 177.322 176.300 -0.909 0.000 0.962 27 D CA 0.917 54.502 54.000 -0.693 0.000 0.860 27 D CB 0.096 40.312 40.800 -0.973 0.000 0.955 27 D HN 0.574 nan 8.370 nan 0.000 0.505 28 H N -1.719 116.997 119.070 -0.590 0.000 3.400 28 H HA 0.278 4.834 4.556 -0.001 0.000 0.251 28 H C 0.515 175.570 175.328 -0.454 0.000 1.040 28 H CA -0.077 55.550 56.048 -0.703 0.000 1.175 28 H CB 0.967 29.846 29.762 -1.471 0.000 1.487 28 H HN 0.060 nan 8.280 nan 0.000 0.505 29 M N 2.110 121.565 119.600 -0.241 0.000 2.180 29 M HA 0.102 4.581 4.480 -0.001 0.000 0.358 29 M C 0.228 176.482 176.300 -0.076 0.000 1.233 29 M CA -0.491 54.752 55.300 -0.095 0.000 1.114 29 M CB 1.035 33.602 32.600 -0.055 0.000 1.594 29 M HN -0.052 nan 8.290 nan 0.000 0.467 30 N N 3.703 122.380 118.700 -0.038 0.000 2.405 30 N HA 0.146 4.885 4.740 -0.001 0.000 0.260 30 N C -0.189 175.326 175.510 0.007 0.000 1.152 30 N CA 0.184 53.222 53.050 -0.020 0.000 0.948 30 N CB 0.370 38.850 38.487 -0.012 0.000 1.111 30 N HN 0.669 nan 8.380 nan 0.000 0.485 31 L N 1.384 122.620 121.223 0.022 0.000 2.640 31 L HA 0.250 4.589 4.340 -0.001 0.000 0.230 31 L C 0.482 177.397 176.870 0.075 0.000 1.123 31 L CA -0.134 54.745 54.840 0.065 0.000 0.900 31 L CB -0.128 41.993 42.059 0.104 0.000 1.146 31 L HN 0.463 nan 8.230 nan 0.000 0.484 32 E N 1.182 121.412 120.200 0.051 0.000 2.292 32 E HA 0.226 4.576 4.350 -0.001 0.000 0.265 32 E C 1.255 177.890 176.600 0.058 0.000 1.093 32 E CA 0.763 57.194 56.400 0.052 0.000 0.922 32 E CB 0.192 29.912 29.700 0.032 0.000 1.001 32 E HN 0.292 nan 8.360 nan 0.000 0.444 33 G N 4.736 113.580 108.800 0.073 0.000 2.166 33 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.260 33 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.260 33 G C 0.389 175.341 174.900 0.087 0.000 0.986 33 G CA 0.713 45.859 45.100 0.077 0.000 0.683 33 G HN 0.517 nan 8.290 nan 0.000 0.527 34 K N 0.616 121.072 120.400 0.094 0.000 3.050 34 K HA 0.305 4.624 4.320 -0.001 0.000 0.185 34 K C -2.708 173.965 176.600 0.121 0.000 1.147 34 K CA -1.494 54.850 56.287 0.096 0.000 0.916 34 K CB 1.957 34.499 32.500 0.070 0.000 1.119 34 K HN 0.166 nan 8.250 nan 0.000 0.605 35 P HA 0.114 nan 4.420 nan 0.000 0.274 35 P C -0.507 176.935 177.300 0.237 0.000 1.231 35 P CA -0.417 62.807 63.100 0.207 0.000 0.790 35 P CB 1.486 33.306 31.700 0.200 0.000 0.951 36 V N 3.066 123.155 119.914 0.292 0.000 2.487 36 V HA 0.250 4.369 4.120 -0.001 0.000 0.298 36 V C 0.151 176.342 176.094 0.162 0.000 1.028 36 V CA -0.807 61.626 62.300 0.221 0.000 0.860 36 V CB 1.543 33.453 31.823 0.146 0.000 0.991 36 V HN 0.412 nan 8.190 nan 0.000 0.427 37 L N 5.676 126.742 121.223 -0.260 0.000 2.275 37 L HA 0.640 4.980 4.340 -0.001 0.000 0.288 37 L C -1.039 175.761 176.870 -0.117 0.000 1.046 37 L CA 0.054 54.562 54.840 -0.554 0.000 0.805 37 L CB 0.973 42.197 42.059 -1.391 0.000 1.193 37 L HN 0.571 nan 8.230 nan 0.000 0.426 38 F N 6.324 126.177 119.950 -0.161 0.000 2.477 38 F HA 0.659 5.186 4.527 -0.001 0.000 0.335 38 F C -1.577 174.268 175.800 0.075 0.000 1.130 38 F CA -1.097 56.908 58.000 0.009 0.000 0.948 38 F CB 1.113 40.228 39.000 0.192 0.000 1.154 38 F HN 0.335 nan 8.300 nan 0.000 0.439 39 L N 7.198 128.228 121.223 -0.321 0.000 2.307 39 L HA 0.576 4.915 4.340 -0.001 0.000 0.284 39 L C -1.141 175.516 176.870 -0.356 0.000 1.023 39 L CA -0.512 54.140 54.840 -0.313 0.000 0.810 39 L CB 1.308 43.243 42.059 -0.207 0.000 1.231 39 L HN 0.638 nan 8.230 nan 0.000 0.423 40 W N 1.955 122.864 121.300 -0.652 0.000 3.296 40 W HA 0.651 5.310 4.660 -0.001 0.000 0.314 40 W C -1.525 174.790 176.519 -0.340 0.000 1.238 40 W CA -1.125 55.910 57.345 -0.517 0.000 1.193 40 W CB 1.099 30.165 29.460 -0.657 0.000 1.383 40 W HN 0.432 nan 8.180 nan 0.000 0.545 41 R N 1.943 122.385 120.500 -0.096 0.000 2.621 41 R HA 0.458 4.797 4.340 -0.001 0.000 0.292 41 R C -0.728 175.534 176.300 -0.063 0.000 0.969 41 R CA -0.914 55.074 56.100 -0.187 0.000 0.887 41 R CB 2.618 32.824 30.300 -0.157 0.000 1.180 41 R HN 0.539 nan 8.270 nan 0.000 0.450 42 N N -0.135 118.502 118.700 -0.106 0.000 2.384 42 N HA 0.227 4.966 4.740 -0.001 0.000 0.301 42 N C -0.426 175.056 175.510 -0.048 0.000 1.133 42 N CA -0.690 52.353 53.050 -0.012 0.000 0.853 42 N CB 1.652 40.172 38.487 0.055 0.000 1.241 42 N HN 0.546 nan 8.380 nan 0.000 0.502 43 S N 0.722 116.416 115.700 -0.011 0.000 2.587 43 S HA 0.208 4.677 4.470 -0.001 0.000 0.260 43 S C -2.487 172.103 174.600 -0.017 0.000 1.353 43 S CA -1.034 57.165 58.200 -0.001 0.000 0.995 43 S CB 0.041 63.262 63.200 0.034 0.000 0.912 43 S HN 0.292 nan 8.310 nan 0.000 0.568 44 P HA 0.087 nan 4.420 nan 0.000 0.255 44 P C -0.774 176.576 177.300 0.084 0.000 1.161 44 P CA 0.834 63.993 63.100 0.097 0.000 0.768 44 P CB -0.153 31.723 31.700 0.292 0.000 0.746 45 T N 2.437 116.975 114.554 -0.027 0.000 3.105 45 T HA 0.260 4.609 4.350 -0.001 0.000 0.321 45 T C -0.562 174.106 174.700 -0.053 0.000 1.135 45 T CA -0.503 61.566 62.100 -0.051 0.000 1.053 45 T CB 1.091 69.859 68.868 -0.167 0.000 1.133 45 T HN -0.136 nan 8.240 nan 0.000 0.463 46 V N 3.381 123.296 119.914 0.001 0.000 2.432 46 V HA 0.453 4.572 4.120 -0.001 0.000 0.275 46 V C -0.080 175.903 176.094 -0.186 0.000 1.043 46 V CA -0.515 61.759 62.300 -0.043 0.000 0.925 46 V CB 1.407 33.208 31.823 -0.036 0.000 0.985 46 V HN 0.734 nan 8.190 nan 0.000 0.466 47 V N 6.827 126.581 119.914 -0.266 0.000 2.350 47 V HA 0.469 4.588 4.120 -0.001 0.000 0.285 47 V C -0.012 175.977 176.094 -0.176 0.000 1.014 47 V CA -0.476 61.658 62.300 -0.276 0.000 0.831 47 V CB 1.272 32.823 31.823 -0.453 0.000 1.000 47 V HN 0.794 nan 8.190 nan 0.000 0.433 48 I N 1.719 122.196 120.570 -0.155 0.000 2.577 48 I HA 0.885 5.054 4.170 -0.001 0.000 0.300 48 I C 0.872 176.932 176.117 -0.095 0.000 0.990 48 I CA -0.312 60.908 61.300 -0.133 0.000 1.283 48 I CB 1.277 39.165 38.000 -0.185 0.000 1.411 48 I HN 0.598 nan 8.210 nan 0.000 0.515 49 G N 2.786 111.550 108.800 -0.060 0.000 2.636 49 G HA2 0.090 4.049 3.960 -0.001 0.000 0.246 49 G HA3 0.090 4.049 3.960 -0.001 0.000 0.246 49 G C 0.624 175.462 174.900 -0.103 0.000 1.216 49 G CA -0.458 44.627 45.100 -0.025 0.000 0.854 49 G HN 0.924 nan 8.290 nan 0.000 0.572 50 R N -0.622 119.802 120.500 -0.127 0.000 2.133 50 R HA -0.163 4.176 4.340 -0.001 0.000 0.247 50 R C 1.321 177.304 176.300 -0.529 0.000 1.151 50 R CA 1.830 57.717 56.100 -0.355 0.000 0.971 50 R CB -0.310 29.743 30.300 -0.412 0.000 0.866 50 R HN 0.648 nan 8.270 nan 0.000 0.447 51 H N -0.305 118.719 119.070 -0.075 0.000 2.469 51 H HA 0.303 4.859 4.556 -0.001 0.000 0.286 51 H C -0.222 175.062 175.328 -0.073 0.000 1.106 51 H CA -0.252 55.753 56.048 -0.072 0.000 1.055 51 H CB 0.256 29.999 29.762 -0.032 0.000 1.618 51 H HN 0.350 nan 8.280 nan 0.000 0.559 52 Q N 0.882 120.651 119.800 -0.052 0.000 2.195 52 Q HA 0.215 4.555 4.340 -0.001 0.000 0.250 52 Q C 0.050 175.986 176.000 -0.106 0.000 0.988 52 Q CA -0.817 54.947 55.803 -0.065 0.000 0.911 52 Q CB 1.894 30.583 28.738 -0.083 0.000 1.258 52 Q HN 0.113 nan 8.270 nan 0.000 0.475 53 N N 1.499 120.137 118.700 -0.104 0.000 2.479 53 N HA 0.195 4.934 4.740 -0.001 0.000 0.261 53 N C -2.174 173.237 175.510 -0.166 0.000 0.979 53 N CA -2.092 50.886 53.050 -0.121 0.000 0.930 53 N CB 1.413 39.797 38.487 -0.171 0.000 1.172 53 N HN 0.252 nan 8.380 nan 0.000 0.499 54 P HA -0.041 nan 4.420 nan 0.000 0.223 54 P C 1.243 178.327 177.300 -0.361 0.000 1.151 54 P CA 0.831 63.690 63.100 -0.401 0.000 0.787 54 P CB 0.159 31.469 31.700 -0.649 0.000 0.788 55 W N 0.692 121.861 121.300 -0.217 0.000 2.425 55 W HA -0.023 4.636 4.660 -0.001 0.000 0.277 55 W C 2.242 178.685 176.519 -0.127 0.000 1.231 55 W CA 0.800 57.948 57.345 -0.329 0.000 1.248 55 W CB -0.968 28.200 29.460 -0.487 0.000 1.117 55 W HN 0.208 nan 8.180 nan 0.000 0.568 56 Q N 0.264 120.087 119.800 0.038 0.000 2.269 56 Q HA -0.111 4.228 4.340 -0.001 0.000 0.201 56 Q C 1.675 177.691 176.000 0.027 0.000 0.946 56 Q CA 1.008 56.828 55.803 0.028 0.000 0.877 56 Q CB 0.280 28.990 28.738 -0.048 0.000 0.963 56 Q HN 0.007 nan 8.270 nan 0.000 0.472 57 E N -0.616 119.574 120.200 -0.017 0.000 2.389 57 E HA 0.085 4.434 4.350 -0.001 0.000 0.199 57 E C 0.639 177.220 176.600 -0.030 0.000 0.978 57 E CA 0.501 56.880 56.400 -0.035 0.000 0.912 57 E CB 0.863 30.517 29.700 -0.077 0.000 0.907 57 E HN 0.420 nan 8.360 nan 0.000 0.494 58 C N -0.493 118.800 119.300 -0.012 0.000 3.291 58 C HA 0.532 4.991 4.460 -0.001 0.000 0.316 58 C C -0.130 174.909 174.990 0.081 0.000 1.391 58 C CA -1.397 57.613 59.018 -0.014 0.000 1.394 58 C CB 1.073 28.768 27.740 -0.075 0.000 1.744 58 C HN 0.035 nan 8.230 nan 0.000 0.461 59 N N 1.131 119.843 118.700 0.021 0.000 2.663 59 N HA 0.261 5.000 4.740 -0.001 0.000 0.250 59 N C 0.741 176.295 175.510 0.073 0.000 1.129 59 N CA -0.258 52.816 53.050 0.040 0.000 0.995 59 N CB 0.037 38.491 38.487 -0.054 0.000 1.324 59 N HN 0.791 nan 8.380 nan 0.000 0.512 60 L N 2.508 123.867 121.223 0.226 0.000 2.093 60 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 60 L C 1.674 178.632 176.870 0.146 0.000 1.085 60 L CA 0.923 55.860 54.840 0.163 0.000 0.755 60 L CB -0.226 41.933 42.059 0.166 0.000 0.904 60 L HN 0.461 nan 8.230 nan 0.000 0.435 61 N N -0.033 118.762 118.700 0.158 0.000 2.084 61 N HA -0.229 4.510 4.740 -0.001 0.000 0.190 61 N C 1.672 177.214 175.510 0.054 0.000 1.030 61 N CA 1.084 54.188 53.050 0.090 0.000 0.849 61 N CB -0.176 38.333 38.487 0.037 0.000 1.012 61 N HN 0.105 nan 8.380 nan 0.000 0.423 62 L N 0.432 121.672 121.223 0.028 0.000 2.131 62 L HA -0.009 4.330 4.340 -0.001 0.000 0.210 62 L C 1.758 178.658 176.870 0.049 0.000 1.092 62 L CA 1.464 56.322 54.840 0.030 0.000 0.759 62 L CB -0.300 41.756 42.059 -0.004 0.000 0.903 62 L HN 0.277 nan 8.230 nan 0.000 0.435 63 M N -1.240 118.378 119.600 0.030 0.000 2.156 63 M HA -0.144 4.335 4.480 -0.001 0.000 0.264 63 M C 2.349 178.700 176.300 0.086 0.000 1.067 63 M CA 1.548 56.873 55.300 0.043 0.000 1.131 63 M CB -0.233 32.379 32.600 0.020 0.000 1.368 63 M HN 0.133 nan 8.290 nan 0.000 0.416 64 R N 0.619 121.171 120.500 0.086 0.000 2.096 64 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 64 R C 1.797 178.147 176.300 0.084 0.000 1.127 64 R CA 1.639 57.794 56.100 0.091 0.000 0.968 64 R CB -0.448 29.905 30.300 0.089 0.000 0.861 64 R HN 0.569 nan 8.270 nan 0.000 0.440 65 E N 0.161 120.408 120.200 0.078 0.000 2.489 65 E HA -0.065 4.284 4.350 -0.001 0.000 0.193 65 E C 0.714 177.364 176.600 0.083 0.000 1.057 65 E CA 0.489 56.931 56.400 0.069 0.000 0.866 65 E CB 0.458 30.191 29.700 0.055 0.000 0.916 65 E HN 0.131 nan 8.360 nan 0.000 0.500 66 E N -0.057 120.211 120.200 0.114 0.000 2.601 66 E HA 0.196 4.545 4.350 -0.001 0.000 0.219 66 E C 0.757 177.445 176.600 0.145 0.000 0.964 66 E CA 0.580 57.067 56.400 0.146 0.000 1.050 66 E CB 1.044 30.907 29.700 0.273 0.000 1.068 66 E HN 0.358 nan 8.360 nan 0.000 0.496 67 G N 0.581 109.457 108.800 0.126 0.000 2.160 67 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.244 67 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.244 67 G C 0.051 175.038 174.900 0.145 0.000 1.022 67 G CA 0.403 45.577 45.100 0.123 0.000 0.741 67 G HN 0.164 nan 8.290 nan 0.000 0.508 68 V N 1.221 121.229 119.914 0.157 0.000 2.461 68 V HA 0.294 4.413 4.120 -0.001 0.000 0.275 68 V C 1.037 177.206 176.094 0.125 0.000 1.047 68 V CA -0.303 62.096 62.300 0.165 0.000 0.955 68 V CB 1.264 33.180 31.823 0.155 0.000 0.988 68 V HN 0.349 nan 8.190 nan 0.000 0.471 69 K N 3.662 124.131 120.400 0.115 0.000 2.168 69 K HA 0.478 4.798 4.320 -0.001 0.000 0.258 69 K C -0.690 175.942 176.600 0.053 0.000 1.010 69 K CA -0.657 55.698 56.287 0.114 0.000 0.929 69 K CB 1.086 33.651 32.500 0.109 0.000 0.998 69 K HN 0.383 nan 8.250 nan 0.000 0.479 70 L N 1.070 122.334 121.223 0.068 0.000 2.341 70 L HA 0.538 4.877 4.340 -0.001 0.000 0.278 70 L C -1.321 175.552 176.870 0.004 0.000 1.005 70 L CA -0.076 54.736 54.840 -0.046 0.000 0.818 70 L CB 1.552 43.518 42.059 -0.154 0.000 1.259 70 L HN 0.764 nan 8.230 nan 0.000 0.418 71 A N 5.169 127.941 122.820 -0.080 0.000 2.435 71 A HA 0.793 5.112 4.320 -0.001 0.000 0.304 71 A C -1.105 176.447 177.584 -0.053 0.000 1.064 71 A CA -0.790 51.254 52.037 0.010 0.000 0.727 71 A CB 1.359 20.281 19.000 -0.130 0.000 1.284 71 A HN 0.729 nan 8.150 nan 0.000 0.415 72 R N 1.732 122.257 120.500 0.041 0.000 2.343 72 R HA 0.450 4.789 4.340 -0.001 0.000 0.320 72 R C 0.069 176.550 176.300 0.301 0.000 0.956 72 R CA -0.534 55.555 56.100 -0.019 0.000 0.836 72 R CB 0.803 30.869 30.300 -0.390 0.000 1.151 72 R HN 0.955 nan 8.270 nan 0.000 0.450 73 R N 3.018 123.637 120.500 0.199 0.000 2.546 73 R HA 0.307 4.647 4.340 -0.001 0.000 0.266 73 R C 0.280 176.805 176.300 0.375 0.000 1.086 73 R CA -0.695 55.587 56.100 0.304 0.000 1.160 73 R CB 0.886 31.341 30.300 0.258 0.000 1.138 73 R HN 0.590 nan 8.270 nan 0.000 0.567 74 R N 0.202 120.924 120.500 0.370 0.000 2.246 74 R HA 0.030 4.369 4.340 -0.001 0.000 0.199 74 R C 0.338 176.742 176.300 0.173 0.000 0.984 74 R CA 0.626 56.915 56.100 0.315 0.000 1.015 74 R CB 0.163 30.582 30.300 0.199 0.000 0.930 74 R HN 0.782 nan 8.270 nan 0.000 0.475 75 S N -0.034 115.784 115.700 0.198 0.000 2.617 75 S HA 0.435 4.905 4.470 -0.001 0.000 0.269 75 S C 0.723 175.394 174.600 0.118 0.000 1.292 75 S CA -0.706 57.566 58.200 0.119 0.000 1.010 75 S CB 1.813 65.132 63.200 0.197 0.000 0.944 75 S HN 0.196 nan 8.310 nan 0.000 0.536 76 G N 0.054 108.919 108.800 0.109 0.000 2.525 76 G HA2 0.585 4.544 3.960 -0.001 0.000 0.276 76 G HA3 0.585 4.544 3.960 -0.001 0.000 0.276 76 G C 0.607 175.583 174.900 0.127 0.000 1.388 76 G CA -0.259 44.926 45.100 0.141 0.000 1.050 76 G HN 1.881 nan 8.290 nan 0.000 0.520 77 G N -2.267 106.602 108.800 0.116 0.000 2.500 77 G HA2 0.446 4.405 3.960 -0.001 0.000 0.209 77 G HA3 0.446 4.405 3.960 -0.001 0.000 0.209 77 G C 0.321 175.259 174.900 0.064 0.000 1.283 77 G CA 0.051 45.208 45.100 0.096 0.000 0.960 77 G HN 1.733 nan 8.290 nan 0.000 0.528 78 G N -1.599 107.234 108.800 0.055 0.000 2.568 78 G HA2 0.689 4.648 3.960 -0.001 0.000 0.293 78 G HA3 0.689 4.648 3.960 -0.001 0.000 0.293 78 G C -0.183 174.720 174.900 0.005 0.000 1.347 78 G CA 0.645 45.761 45.100 0.027 0.000 1.039 78 G HN 1.153 nan 8.290 nan 0.000 0.523 79 T N 0.160 114.707 114.554 -0.012 0.000 2.795 79 T HA 0.516 4.866 4.350 -0.001 0.000 0.282 79 T C 0.191 174.880 174.700 -0.019 0.000 0.980 79 T CA -0.251 61.827 62.100 -0.037 0.000 1.012 79 T CB 1.167 70.003 68.868 -0.053 0.000 0.936 79 T HN 0.790 nan 8.240 nan 0.000 0.457 80 V N 1.287 121.180 119.914 -0.034 0.000 3.074 80 V HA 0.728 4.848 4.120 -0.001 0.000 0.314 80 V C -1.394 174.717 176.094 0.029 0.000 1.117 80 V CA -1.325 60.982 62.300 0.013 0.000 1.014 80 V CB 1.733 33.580 31.823 0.041 0.000 1.057 80 V HN 0.727 nan 8.190 nan 0.000 0.438 81 Y N 1.333 121.611 120.300 -0.036 0.000 2.341 81 Y HA 0.605 5.154 4.550 -0.001 0.000 0.337 81 Y C -0.079 175.889 175.900 0.113 0.000 1.014 81 Y CA -0.650 57.427 58.100 -0.039 0.000 1.111 81 Y CB 1.138 39.554 38.460 -0.073 0.000 1.194 81 Y HN 0.842 nan 8.280 nan 0.000 0.462 82 H N 5.412 124.018 119.070 -0.773 0.000 2.466 82 H HA 0.366 4.921 4.556 -0.001 0.000 0.338 82 H C -0.959 173.779 175.328 -0.984 0.000 1.091 82 H CA -0.895 54.729 56.048 -0.707 0.000 1.207 82 H CB 1.527 31.023 29.762 -0.445 0.000 1.466 82 H HN 0.760 nan 8.280 nan 0.000 0.493 83 D N 1.915 121.985 120.400 -0.551 0.000 2.798 83 D HA 0.055 4.694 4.640 -0.001 0.000 0.308 83 D C 0.823 177.009 176.300 -0.190 0.000 1.187 83 D CA -0.771 53.046 54.000 -0.304 0.000 1.033 83 D CB 0.627 41.342 40.800 -0.142 0.000 1.445 83 D HN 0.208 nan 8.370 nan 0.000 0.550 84 M N 0.029 119.568 119.600 -0.102 0.000 2.549 84 M HA 0.120 4.599 4.480 -0.001 0.000 0.260 84 M C 1.666 177.906 176.300 -0.101 0.000 1.076 84 M CA 1.118 56.362 55.300 -0.093 0.000 1.090 84 M CB -1.166 31.404 32.600 -0.049 0.000 1.418 84 M HN 0.708 nan 8.290 nan 0.000 0.486 85 G N 0.277 109.023 108.800 -0.090 0.000 3.088 85 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.212 85 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.212 85 G C 0.490 175.315 174.900 -0.126 0.000 1.173 85 G CA -0.202 44.849 45.100 -0.083 0.000 0.779 85 G HN 0.459 nan 8.290 nan 0.000 0.540 86 N N 0.411 118.993 118.700 -0.198 0.000 2.342 86 N HA 0.359 5.098 4.740 -0.001 0.000 0.293 86 N C -0.974 174.320 175.510 -0.360 0.000 1.026 86 N CA -0.521 52.363 53.050 -0.278 0.000 0.857 86 N CB 1.585 39.858 38.487 -0.358 0.000 1.256 86 N HN -0.121 nan 8.380 nan 0.000 0.484 87 I N 2.520 122.884 120.570 -0.343 0.000 2.353 87 I HA 0.222 4.391 4.170 -0.001 0.000 0.293 87 I C 0.001 175.781 176.117 -0.562 0.000 0.992 87 I CA -0.812 60.250 61.300 -0.396 0.000 1.268 87 I CB 1.075 38.914 38.000 -0.269 0.000 1.387 87 I HN 0.354 nan 8.210 nan 0.000 0.478 88 N N 7.658 125.865 118.700 -0.823 0.000 2.430 88 N HA 0.582 5.322 4.740 -0.001 0.000 0.292 88 N C -1.014 174.028 175.510 -0.780 0.000 1.051 88 N CA -0.471 51.941 53.050 -1.064 0.000 0.917 88 N CB 2.379 39.597 38.487 -2.115 0.000 1.164 88 N HN 0.385 nan 8.380 nan 0.000 0.484 89 L N 1.267 122.235 121.223 -0.425 0.000 2.362 89 L HA 0.467 4.807 4.340 -0.001 0.000 0.275 89 L C -0.219 176.608 176.870 -0.071 0.000 0.998 89 L CA -0.635 54.047 54.840 -0.263 0.000 0.820 89 L CB 2.005 43.935 42.059 -0.214 0.000 1.270 89 L HN 0.317 nan 8.230 nan 0.000 0.415 90 T N 2.397 116.920 114.554 -0.051 0.000 2.786 90 T HA 0.518 4.867 4.350 -0.001 0.000 0.283 90 T C -0.577 173.944 174.700 -0.299 0.000 0.992 90 T CA -0.270 61.803 62.100 -0.046 0.000 0.954 90 T CB 0.567 69.437 68.868 0.004 0.000 0.934 90 T HN 0.122 nan 8.240 nan 0.000 0.440 91 F N 3.243 123.120 119.950 -0.122 0.000 2.350 91 F HA 0.482 5.009 4.527 -0.001 0.000 0.365 91 F C -0.103 175.719 175.800 0.037 0.000 1.122 91 F CA -1.072 56.947 58.000 0.032 0.000 1.139 91 F CB 0.281 39.357 39.000 0.126 0.000 1.220 91 F HN 0.481 nan 8.300 nan 0.000 0.499 92 F N 1.772 121.920 119.950 0.331 0.000 2.411 92 F HA 0.535 5.062 4.527 -0.001 0.000 0.350 92 F C 0.647 176.615 175.800 0.280 0.000 1.114 92 F CA -0.522 57.660 58.000 0.303 0.000 1.135 92 F CB 1.362 40.478 39.000 0.194 0.000 1.120 92 F HN 0.410 nan 8.300 nan 0.000 0.495 93 T N -1.925 112.892 114.554 0.438 0.000 2.838 93 T HA 0.567 4.917 4.350 -0.001 0.000 0.292 93 T C -0.155 174.689 174.700 0.239 0.000 1.113 93 T CA -1.040 61.250 62.100 0.317 0.000 1.008 93 T CB 1.205 70.252 68.868 0.299 0.000 1.259 93 T HN 0.537 nan 8.240 nan 0.000 0.520 94 T N -0.400 114.257 114.554 0.171 0.000 2.856 94 T HA 0.286 4.635 4.350 -0.001 0.000 0.306 94 T C 1.188 175.959 174.700 0.118 0.000 1.062 94 T CA -0.608 61.558 62.100 0.111 0.000 1.083 94 T CB 0.393 69.311 68.868 0.084 0.000 0.984 94 T HN 0.730 nan 8.240 nan 0.000 0.542 95 K N 0.489 120.926 120.400 0.062 0.000 2.103 95 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 95 K C 2.335 178.995 176.600 0.101 0.000 1.048 95 K CA 1.541 57.855 56.287 0.044 0.000 0.930 95 K CB -0.182 32.307 32.500 -0.017 0.000 0.716 95 K HN 0.657 nan 8.250 nan 0.000 0.444 96 K N 1.173 121.623 120.400 0.084 0.000 2.103 96 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 96 K C 1.313 177.981 176.600 0.112 0.000 1.048 96 K CA 1.241 57.579 56.287 0.085 0.000 0.930 96 K CB 0.258 32.795 32.500 0.062 0.000 0.716 96 K HN -0.101 nan 8.250 nan 0.000 0.444 97 K N 0.258 120.739 120.400 0.136 0.000 2.417 97 K HA -0.028 4.291 4.320 -0.001 0.000 0.196 97 K C -0.365 176.343 176.600 0.181 0.000 1.023 97 K CA -0.203 56.170 56.287 0.143 0.000 1.122 97 K CB 0.008 32.598 32.500 0.149 0.000 0.850 97 K HN 0.169 nan 8.250 nan 0.000 0.521 98 Y N 2.745 123.079 120.300 0.057 0.000 2.745 98 Y HA -0.072 4.477 4.550 -0.001 0.000 0.335 98 Y C -0.452 175.448 175.900 -0.001 0.000 1.212 98 Y CA 0.008 58.129 58.100 0.035 0.000 1.535 98 Y CB 0.203 38.667 38.460 0.007 0.000 1.220 98 Y HN -0.026 nan 8.280 nan 0.000 0.531 99 D N 6.147 126.333 120.400 -0.357 0.000 2.445 99 D HA 0.178 4.817 4.640 -0.001 0.000 0.236 99 D C 0.425 176.473 176.300 -0.420 0.000 1.315 99 D CA -0.381 53.401 54.000 -0.365 0.000 0.924 99 D CB 0.459 41.181 40.800 -0.131 0.000 1.447 99 D HN 0.752 nan 8.370 nan 0.000 0.532 100 R N 1.285 121.356 120.500 -0.716 0.000 2.081 100 R HA -0.104 4.235 4.340 -0.001 0.000 0.235 100 R C 1.818 177.909 176.300 -0.349 0.000 1.131 100 R CA 1.295 56.897 56.100 -0.830 0.000 0.960 100 R CB 0.009 29.386 30.300 -1.538 0.000 0.856 100 R HN 0.305 nan 8.270 nan 0.000 0.436 101 M N 1.034 120.555 119.600 -0.133 0.000 2.254 101 M HA -0.119 4.360 4.480 -0.001 0.000 0.265 101 M C 1.947 178.229 176.300 -0.029 0.000 1.066 101 M CA 1.578 56.902 55.300 0.040 0.000 1.123 101 M CB -0.138 32.522 32.600 0.100 0.000 1.388 101 M HN 0.091 nan 8.290 nan 0.000 0.425 102 E N -0.377 119.776 120.200 -0.078 0.000 2.085 102 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 102 E C 1.517 178.054 176.600 -0.105 0.000 0.994 102 E CA 1.705 58.064 56.400 -0.070 0.000 0.801 102 E CB -0.104 29.560 29.700 -0.060 0.000 0.743 102 E HN 0.539 nan 8.360 nan 0.000 0.453 103 N N 0.712 119.278 118.700 -0.223 0.000 2.142 103 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 103 N C 2.078 177.419 175.510 -0.281 0.000 1.023 103 N CA 1.071 53.800 53.050 -0.535 0.000 0.852 103 N CB -0.332 37.495 38.487 -1.101 0.000 0.998 103 N HN 0.274 nan 8.380 nan 0.000 0.424 104 L N 1.055 122.232 121.223 -0.078 0.000 2.083 104 L HA -0.119 4.220 4.340 -0.001 0.000 0.209 104 L C 2.187 179.076 176.870 0.031 0.000 1.083 104 L CA 1.183 56.044 54.840 0.035 0.000 0.752 104 L CB -0.333 41.793 42.059 0.112 0.000 0.899 104 L HN 0.131 nan 8.230 nan 0.000 0.433 105 K N 0.200 120.607 120.400 0.013 0.000 2.097 105 K HA -0.196 4.123 4.320 -0.001 0.000 0.206 105 K C 2.086 178.707 176.600 0.035 0.000 1.049 105 K CA 1.176 57.474 56.287 0.019 0.000 0.933 105 K CB -0.218 32.285 32.500 0.006 0.000 0.717 105 K HN 0.192 nan 8.250 nan 0.000 0.442 106 L N 0.781 122.028 121.223 0.040 0.000 2.046 106 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 106 L C 1.992 178.943 176.870 0.135 0.000 1.077 106 L CA 1.184 56.084 54.840 0.101 0.000 0.747 106 L CB -0.118 42.044 42.059 0.172 0.000 0.896 106 L HN -0.035 nan 8.230 nan 0.000 0.432 107 V N -0.781 119.215 119.914 0.136 0.000 2.343 107 V HA -0.263 3.857 4.120 -0.001 0.000 0.247 107 V C 2.458 178.604 176.094 0.086 0.000 1.051 107 V CA 1.634 64.016 62.300 0.136 0.000 1.036 107 V CB -0.337 31.567 31.823 0.136 0.000 0.654 107 V HN 0.339 nan 8.190 nan 0.000 0.451 108 V N -0.016 119.938 119.914 0.067 0.000 2.343 108 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 108 V C 2.617 178.738 176.094 0.045 0.000 1.051 108 V CA 2.051 64.381 62.300 0.049 0.000 1.036 108 V CB -0.826 31.021 31.823 0.040 0.000 0.654 108 V HN 0.480 nan 8.190 nan 0.000 0.451 109 R N 0.251 120.779 120.500 0.048 0.000 2.083 109 R HA -0.192 4.148 4.340 -0.001 0.000 0.237 109 R C 2.466 178.794 176.300 0.047 0.000 1.137 109 R CA 1.666 57.790 56.100 0.040 0.000 0.951 109 R CB -0.738 29.588 30.300 0.043 0.000 0.851 109 R HN 0.547 nan 8.270 nan 0.000 0.434 110 A N 1.379 124.240 122.820 0.068 0.000 1.877 110 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 110 A C 2.256 179.872 177.584 0.053 0.000 1.186 110 A CA 1.202 53.280 52.037 0.068 0.000 0.620 110 A CB -0.564 18.491 19.000 0.091 0.000 0.822 110 A HN 0.177 nan 8.150 nan 0.000 0.443 111 L N -0.957 120.296 121.223 0.051 0.000 2.046 111 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 111 L C 2.538 179.444 176.870 0.061 0.000 1.077 111 L CA 1.692 56.560 54.840 0.047 0.000 0.747 111 L CB -0.444 41.635 42.059 0.034 0.000 0.896 111 L HN 0.347 nan 8.230 nan 0.000 0.432 112 K N 0.028 120.456 120.400 0.047 0.000 2.211 112 K HA -0.079 4.240 4.320 -0.001 0.000 0.203 112 K C 2.219 178.828 176.600 0.014 0.000 1.050 112 K CA 1.023 57.330 56.287 0.034 0.000 0.945 112 K CB -0.154 32.344 32.500 -0.003 0.000 0.732 112 K HN 0.270 nan 8.250 nan 0.000 0.451 113 A N 0.738 123.569 122.820 0.019 0.000 1.933 113 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 113 A C 2.082 179.676 177.584 0.017 0.000 1.175 113 A CA 1.411 53.454 52.037 0.011 0.000 0.628 113 A CB -0.188 18.825 19.000 0.022 0.000 0.814 113 A HN 0.097 nan 8.150 nan 0.000 0.444 114 V N -1.660 118.279 119.914 0.041 0.000 3.660 114 V HA 0.106 4.225 4.120 -0.001 0.000 0.276 114 V C 0.603 176.750 176.094 0.087 0.000 1.317 114 V CA 0.954 63.283 62.300 0.048 0.000 1.097 114 V CB -0.657 31.196 31.823 0.049 0.000 0.863 114 V HN 0.736 nan 8.190 nan 0.000 0.438 115 H N 0.206 119.274 119.070 -0.004 0.000 2.699 115 H HA 0.342 4.897 4.556 -0.001 0.000 0.256 115 H C -3.002 172.322 175.328 -0.006 0.000 1.376 115 H CA -1.559 54.491 56.048 0.003 0.000 1.549 115 H CB 1.479 31.249 29.762 0.013 0.000 1.686 115 H HN 0.105 nan 8.280 nan 0.000 0.550 116 P HA -0.047 nan 4.420 nan 0.000 0.264 116 P C -0.340 176.989 177.300 0.049 0.000 1.183 116 P CA 0.708 63.761 63.100 -0.078 0.000 0.763 116 P CB 0.269 31.898 31.700 -0.118 0.000 0.807 117 H N -1.432 117.693 119.070 0.091 0.000 2.820 117 H HA -0.182 4.373 4.556 -0.001 0.000 0.295 117 H C 0.147 175.556 175.328 0.135 0.000 1.187 117 H CA -0.035 56.068 56.048 0.091 0.000 1.144 117 H CB -1.704 28.096 29.762 0.065 0.000 1.354 117 H HN 0.311 nan 8.280 nan 0.000 0.395 118 L N 2.319 123.676 121.223 0.224 0.000 2.462 118 L HA 0.100 4.440 4.340 -0.001 0.000 0.272 118 L C 0.769 177.687 176.870 0.079 0.000 1.166 118 L CA 0.233 55.145 54.840 0.120 0.000 0.880 118 L CB 0.550 42.626 42.059 0.028 0.000 1.142 118 L HN 0.108 nan 8.230 nan 0.000 0.473 119 D N 4.524 124.958 120.400 0.057 0.000 2.470 119 D HA 0.228 4.868 4.640 -0.001 0.000 0.226 119 D C -1.103 175.216 176.300 0.032 0.000 1.196 119 D CA 0.101 54.131 54.000 0.050 0.000 0.979 119 D CB 0.061 40.889 40.800 0.047 0.000 1.059 119 D HN 0.229 nan 8.370 nan 0.000 0.515 120 V N 4.930 124.862 119.914 0.031 0.000 2.531 120 V HA 0.348 4.467 4.120 -0.001 0.000 0.301 120 V C -0.084 176.024 176.094 0.023 0.000 1.034 120 V CA -0.864 61.451 62.300 0.026 0.000 0.865 120 V CB 1.701 33.538 31.823 0.025 0.000 0.995 120 V HN 0.494 nan 8.190 nan 0.000 0.424 121 Q N 4.015 123.824 119.800 0.015 0.000 2.387 121 Q HA 0.863 5.202 4.340 -0.001 0.000 0.273 121 Q C -0.827 175.177 176.000 0.007 0.000 1.089 121 Q CA -0.919 54.888 55.803 0.007 0.000 0.824 121 Q CB 2.955 31.689 28.738 -0.007 0.000 1.367 121 Q HN 0.717 nan 8.270 nan 0.000 0.443 122 A N 1.836 124.659 122.820 0.005 0.000 2.290 122 A HA 0.580 4.899 4.320 -0.001 0.000 0.310 122 A C 0.227 177.785 177.584 -0.044 0.000 1.202 122 A CA -0.210 51.831 52.037 0.005 0.000 0.837 122 A CB 0.662 19.680 19.000 0.031 0.000 1.139 122 A HN 0.838 nan 8.150 nan 0.000 0.509 123 T N -0.447 114.065 114.554 -0.070 0.000 2.912 123 T HA 0.336 4.686 4.350 -0.001 0.000 0.280 123 T C 1.061 175.600 174.700 -0.270 0.000 0.989 123 T CA -0.381 61.642 62.100 -0.128 0.000 0.995 123 T CB 1.103 69.912 68.868 -0.098 0.000 1.077 123 T HN 0.636 nan 8.240 nan 0.000 0.531 124 K N 0.273 120.498 120.400 -0.292 0.000 2.152 124 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 124 K C 2.110 178.285 176.600 -0.709 0.000 1.048 124 K CA 1.246 57.267 56.287 -0.443 0.000 0.933 124 K CB -0.105 32.239 32.500 -0.259 0.000 0.721 124 K HN 0.726 nan 8.250 nan 0.000 0.447 125 R N -0.685 119.558 120.500 -0.429 0.000 2.356 125 R HA 0.025 4.364 4.340 -0.001 0.000 0.234 125 R C -0.398 175.845 176.300 -0.095 0.000 0.929 125 R CA 0.256 56.193 56.100 -0.272 0.000 1.084 125 R CB -0.289 29.970 30.300 -0.069 0.000 1.105 125 R HN 0.072 nan 8.270 nan 0.000 0.515 126 F N -0.347 119.594 119.950 -0.015 0.000 2.844 126 F HA -0.210 4.316 4.527 -0.001 0.000 0.288 126 F C -0.633 175.184 175.800 0.028 0.000 0.732 126 F CA 0.466 58.460 58.000 -0.009 0.000 1.378 126 F CB -2.125 36.853 39.000 -0.037 0.000 1.597 126 F HN 0.192 nan 8.300 nan 0.000 0.376 127 D N 1.575 122.039 120.400 0.107 0.000 2.339 127 D HA 0.534 5.173 4.640 -0.001 0.000 0.245 127 D C 0.525 176.866 176.300 0.068 0.000 1.115 127 D CA -0.057 53.995 54.000 0.086 0.000 0.917 127 D CB 1.137 41.963 40.800 0.044 0.000 1.192 127 D HN 0.124 nan 8.370 nan 0.000 0.428 128 L N 1.688 122.951 121.223 0.067 0.000 2.282 128 L HA 0.381 4.721 4.340 -0.001 0.000 0.288 128 L C -0.220 176.673 176.870 0.039 0.000 1.033 128 L CA -0.634 54.236 54.840 0.050 0.000 0.807 128 L CB 0.929 43.021 42.059 0.055 0.000 1.209 128 L HN 0.087 nan 8.230 nan 0.000 0.423 129 L N 4.608 125.845 121.223 0.024 0.000 2.313 129 L HA 0.433 4.772 4.340 -0.001 0.000 0.283 129 L C -0.425 176.465 176.870 0.033 0.000 1.013 129 L CA -0.773 54.079 54.840 0.019 0.000 0.816 129 L CB 2.084 44.129 42.059 -0.024 0.000 1.236 129 L HN 0.421 nan 8.230 nan 0.000 0.419 130 L N 3.918 125.190 121.223 0.082 0.000 2.305 130 L HA 0.311 4.650 4.340 -0.001 0.000 0.281 130 L C 0.248 177.203 176.870 0.142 0.000 1.085 130 L CA 0.547 55.453 54.840 0.111 0.000 0.813 130 L CB 0.303 42.446 42.059 0.140 0.000 1.157 130 L HN 0.584 nan 8.230 nan 0.000 0.436 131 D N 4.071 124.523 120.400 0.088 0.000 2.911 131 D HA -0.216 4.424 4.640 -0.001 0.000 0.227 131 D C 1.090 177.363 176.300 -0.045 0.000 1.164 131 D CA 1.378 55.417 54.000 0.064 0.000 0.782 131 D CB -1.290 39.617 40.800 0.178 0.000 1.094 131 D HN 1.242 nan 8.370 nan 0.000 0.425 132 G N -0.534 108.227 108.800 -0.065 0.000 2.175 132 G HA2 -0.413 3.546 3.960 -0.001 0.000 0.265 132 G HA3 -0.413 3.546 3.960 -0.001 0.000 0.265 132 G C 0.818 175.586 174.900 -0.220 0.000 0.979 132 G CA 1.151 46.184 45.100 -0.112 0.000 0.663 132 G HN 0.532 nan 8.290 nan 0.000 0.533 133 Q N -2.052 117.517 119.800 -0.385 0.000 2.427 133 Q HA 0.334 4.674 4.340 -0.001 0.000 0.249 133 Q C -0.164 175.439 176.000 -0.662 0.000 0.783 133 Q CA 0.119 55.499 55.803 -0.705 0.000 0.978 133 Q CB 0.863 28.797 28.738 -1.340 0.000 1.273 133 Q HN 0.436 nan 8.270 nan 0.000 0.524 134 F N 1.798 121.744 119.950 -0.007 0.000 2.444 134 F HA 0.391 4.917 4.527 -0.001 0.000 0.342 134 F C 0.024 175.821 175.800 -0.005 0.000 1.121 134 F CA -1.087 56.910 58.000 -0.006 0.000 0.997 134 F CB 1.138 40.133 39.000 -0.008 0.000 1.130 134 F HN -0.269 nan 8.300 nan 0.000 0.454 135 K N 4.186 124.681 120.400 0.159 0.000 2.349 135 K HA 0.326 4.645 4.320 -0.001 0.000 0.288 135 K C 0.647 177.299 176.600 0.087 0.000 1.058 135 K CA -0.028 56.314 56.287 0.093 0.000 0.953 135 K CB 0.352 32.892 32.500 0.068 0.000 0.997 135 K HN 0.864 nan 8.250 nan 0.000 0.477 136 I N -0.132 120.476 120.570 0.063 0.000 4.227 136 I HA 0.257 4.426 4.170 -0.001 0.000 0.334 136 I C -0.028 176.098 176.117 0.015 0.000 1.341 136 I CA -0.534 60.787 61.300 0.035 0.000 1.123 136 I CB 1.080 39.096 38.000 0.027 0.000 1.097 136 I HN 0.313 nan 8.210 nan 0.000 0.399 137 S N 0.361 116.080 115.700 0.031 0.000 2.562 137 S HA 0.766 5.236 4.470 -0.001 0.000 0.274 137 S C -0.551 174.086 174.600 0.062 0.000 1.160 137 S CA -0.224 57.995 58.200 0.031 0.000 0.933 137 S CB 1.456 64.680 63.200 0.040 0.000 1.100 137 S HN 0.453 nan 8.310 nan 0.000 0.468 138 G N 1.869 110.707 108.800 0.063 0.000 2.481 138 G HA2 0.660 4.619 3.960 -0.001 0.000 0.315 138 G HA3 0.660 4.619 3.960 -0.001 0.000 0.315 138 G C -1.001 173.985 174.900 0.144 0.000 1.231 138 G CA -0.436 44.724 45.100 0.100 0.000 0.968 138 G HN 0.660 nan 8.290 nan 0.000 0.482 139 T N -0.091 114.587 114.554 0.207 0.000 2.856 139 T HA 0.772 5.122 4.350 -0.001 0.000 0.283 139 T C -0.065 174.794 174.700 0.265 0.000 1.008 139 T CA 0.103 62.377 62.100 0.291 0.000 0.997 139 T CB 1.638 70.710 68.868 0.339 0.000 0.992 139 T HN 1.093 nan 8.240 nan 0.000 0.454 140 A N 1.867 124.911 122.820 0.374 0.000 2.564 140 A HA 0.978 5.297 4.320 -0.001 0.000 0.288 140 A C -0.758 176.994 177.584 0.279 0.000 1.164 140 A CA -0.709 51.517 52.037 0.315 0.000 0.712 140 A CB 1.545 20.765 19.000 0.367 0.000 1.303 140 A HN 1.125 nan 8.150 nan 0.000 0.418 141 S N -0.461 115.273 115.700 0.056 0.000 2.588 141 S HA 0.785 5.254 4.470 -0.001 0.000 0.269 141 S C -1.210 173.170 174.600 -0.367 0.000 1.157 141 S CA -0.710 57.400 58.200 -0.150 0.000 0.824 141 S CB 1.790 65.017 63.200 0.046 0.000 1.126 141 S HN 1.203 nan 8.310 nan 0.000 0.464 142 K N 0.948 120.899 120.400 -0.748 0.000 2.513 142 K HA 0.682 5.001 4.320 -0.001 0.000 0.251 142 K C -1.792 174.464 176.600 -0.574 0.000 0.939 142 K CA -0.670 55.176 56.287 -0.735 0.000 0.793 142 K CB 1.191 33.033 32.500 -1.096 0.000 1.241 142 K HN 0.703 nan 8.250 nan 0.000 0.431 143 I N 3.201 123.588 120.570 -0.306 0.000 2.404 143 I HA 0.592 4.762 4.170 -0.001 0.000 0.293 143 I C 0.681 176.810 176.117 0.020 0.000 0.992 143 I CA -0.523 60.669 61.300 -0.179 0.000 1.149 143 I CB 0.962 38.806 38.000 -0.260 0.000 1.315 143 I HN 0.798 nan 8.210 nan 0.000 0.446 144 G N 4.369 113.201 108.800 0.054 0.000 3.042 144 G HA2 0.444 4.403 3.960 -0.001 0.000 0.278 144 G HA3 0.444 4.403 3.960 -0.001 0.000 0.278 144 G C 0.616 175.431 174.900 -0.142 0.000 1.371 144 G CA -0.588 44.489 45.100 -0.039 0.000 1.009 144 G HN 0.601 nan 8.290 nan 0.000 0.523 145 R N -0.647 119.765 120.500 -0.147 0.000 2.096 145 R HA -0.100 4.239 4.340 -0.001 0.000 0.240 145 R C 1.466 177.683 176.300 -0.139 0.000 1.139 145 R CA 2.440 58.466 56.100 -0.123 0.000 0.952 145 R CB -0.211 30.021 30.300 -0.113 0.000 0.854 145 R HN 0.579 nan 8.270 nan 0.000 0.436 146 N N -1.623 116.953 118.700 -0.206 0.000 2.197 146 N HA 0.256 4.995 4.740 -0.001 0.000 0.201 146 N C -0.935 174.489 175.510 -0.144 0.000 1.148 146 N CA 0.143 53.094 53.050 -0.164 0.000 0.883 146 N CB 1.787 40.167 38.487 -0.177 0.000 1.012 146 N HN 0.223 nan 8.380 nan 0.000 0.507 147 A N 0.107 122.808 122.820 -0.200 0.000 2.612 147 A HA 0.859 5.178 4.320 -0.001 0.000 0.293 147 A C -1.692 175.898 177.584 0.009 0.000 1.075 147 A CA -0.664 51.331 52.037 -0.070 0.000 0.680 147 A CB 1.067 20.046 19.000 -0.034 0.000 1.279 147 A HN 0.055 nan 8.150 nan 0.000 0.411 148 A N 0.181 123.087 122.820 0.144 0.000 2.374 148 A HA 0.883 5.202 4.320 -0.001 0.000 0.317 148 A C -1.020 176.744 177.584 0.300 0.000 1.094 148 A CA -0.442 51.648 52.037 0.088 0.000 0.765 148 A CB 0.863 19.811 19.000 -0.086 0.000 1.268 148 A HN 1.974 nan 8.150 nan 0.000 0.438 149 Y N -0.340 120.028 120.300 0.113 0.000 2.477 149 Y HA 0.707 5.257 4.550 -0.001 0.000 0.347 149 Y C -0.599 175.328 175.900 0.045 0.000 0.981 149 Y CA -0.838 57.255 58.100 -0.012 0.000 1.033 149 Y CB 1.265 39.493 38.460 -0.385 0.000 1.245 149 Y HN 0.821 nan 8.280 nan 0.000 0.455 150 H N 4.725 123.915 119.070 0.200 0.000 2.551 150 H HA 0.410 4.965 4.556 -0.001 0.000 0.321 150 H C -1.235 174.271 175.328 0.298 0.000 1.028 150 H CA -0.724 55.427 56.048 0.171 0.000 1.215 150 H CB 0.804 30.627 29.762 0.102 0.000 1.414 150 H HN 1.087 nan 8.280 nan 0.000 0.480 151 H N 3.194 122.430 119.070 0.276 0.000 2.524 151 H HA 0.583 5.138 4.556 -0.001 0.000 0.353 151 H C -0.679 174.678 175.328 0.047 0.000 1.136 151 H CA -1.061 55.059 56.048 0.119 0.000 1.193 151 H CB 1.679 31.609 29.762 0.281 0.000 1.558 151 H HN 0.617 nan 8.280 nan 0.000 0.515 152 C N 0.897 120.236 119.300 0.066 0.000 3.171 152 C HA 0.699 5.159 4.460 -0.001 0.000 0.308 152 C C 0.603 175.514 174.990 -0.133 0.000 1.334 152 C CA -0.466 58.564 59.018 0.019 0.000 1.473 152 C CB 1.336 29.112 27.740 0.059 0.000 1.866 152 C HN 1.079 nan 8.230 nan 0.000 0.465 153 T N -0.401 114.075 114.554 -0.129 0.000 2.881 153 T HA 0.724 5.073 4.350 -0.001 0.000 0.278 153 T C -0.893 173.711 174.700 -0.159 0.000 0.982 153 T CA -0.499 61.461 62.100 -0.234 0.000 0.989 153 T CB 1.300 70.055 68.868 -0.189 0.000 1.058 153 T HN 1.190 nan 8.240 nan 0.000 0.529 154 L N 1.272 122.376 121.223 -0.198 0.000 2.611 154 L HA 0.431 4.771 4.340 -0.001 0.000 0.263 154 L C -1.130 175.662 176.870 -0.131 0.000 0.969 154 L CA -0.576 54.188 54.840 -0.126 0.000 0.894 154 L CB 1.322 43.312 42.059 -0.116 0.000 1.229 154 L HN 0.746 nan 8.230 nan 0.000 0.416 155 L N 4.747 125.919 121.223 -0.085 0.000 2.342 155 L HA 0.243 4.582 4.340 -0.001 0.000 0.285 155 L C 0.650 177.484 176.870 -0.060 0.000 1.095 155 L CA -0.170 54.627 54.840 -0.072 0.000 0.843 155 L CB 0.766 42.804 42.059 -0.034 0.000 1.201 155 L HN 0.766 nan 8.230 nan 0.000 0.445 156 C N 1.491 120.749 119.300 -0.070 0.000 2.480 156 C HA 0.245 4.704 4.460 -0.001 0.000 0.304 156 C C 1.657 176.621 174.990 -0.043 0.000 1.399 156 C CA 0.362 59.346 59.018 -0.057 0.000 1.900 156 C CB -0.008 27.693 27.740 -0.065 0.000 2.194 156 C HN 0.983 nan 8.230 nan 0.000 0.550 157 G N 0.246 109.021 108.800 -0.042 0.000 4.552 157 G HA2 0.279 4.238 3.960 -0.001 0.000 0.281 157 G HA3 0.279 4.238 3.960 -0.001 0.000 0.281 157 G C -0.130 174.767 174.900 -0.004 0.000 1.037 157 G CA 0.159 45.244 45.100 -0.024 0.000 0.806 157 G HN 0.321 nan 8.290 nan 0.000 0.495 158 T N 1.125 115.680 114.554 0.003 0.000 2.901 158 T HA 0.117 4.466 4.350 -0.001 0.000 0.301 158 T C 0.004 174.767 174.700 0.105 0.000 1.012 158 T CA 0.125 62.258 62.100 0.055 0.000 1.135 158 T CB 1.325 70.221 68.868 0.047 0.000 0.936 158 T HN 0.143 nan 8.240 nan 0.000 0.539 159 D N 2.572 123.079 120.400 0.178 0.000 2.380 159 D HA 0.054 4.693 4.640 -0.001 0.000 0.270 159 D C 1.422 177.831 176.300 0.181 0.000 1.363 159 D CA -0.019 54.090 54.000 0.181 0.000 1.057 159 D CB 0.153 41.100 40.800 0.245 0.000 1.096 159 D HN 0.732 nan 8.370 nan 0.000 0.524 160 G N 2.469 111.329 108.800 0.100 0.000 2.408 160 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 160 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 160 G C 1.522 176.452 174.900 0.050 0.000 1.150 160 G CA 1.266 46.406 45.100 0.067 0.000 0.776 160 G HN 0.554 nan 8.290 nan 0.000 0.542 161 T N -1.413 113.177 114.554 0.060 0.000 2.857 161 T HA -0.022 4.328 4.350 -0.001 0.000 0.266 161 T C 2.090 176.844 174.700 0.090 0.000 1.048 161 T CA 0.830 62.963 62.100 0.054 0.000 1.139 161 T CB -0.306 68.590 68.868 0.046 0.000 0.874 161 T HN 0.071 nan 8.240 nan 0.000 0.455 162 F N 1.807 121.710 119.950 -0.080 0.000 2.206 162 F HA 0.269 4.796 4.527 -0.001 0.000 0.298 162 F C 1.990 177.623 175.800 -0.279 0.000 1.090 162 F CA -0.251 57.658 58.000 -0.151 0.000 1.323 162 F CB -0.674 38.248 39.000 -0.130 0.000 1.028 162 F HN 0.131 nan 8.300 nan 0.000 0.492 163 L N -0.107 120.977 121.223 -0.232 0.000 1.989 163 L HA -0.283 4.056 4.340 -0.001 0.000 0.211 163 L C 2.604 179.322 176.870 -0.254 0.000 1.071 163 L CA 2.265 56.913 54.840 -0.319 0.000 0.749 163 L CB -0.777 41.302 42.059 0.034 0.000 0.890 163 L HN 0.290 nan 8.230 nan 0.000 0.431 164 S N -0.888 114.737 115.700 -0.126 0.000 2.382 164 S HA -0.203 4.266 4.470 -0.001 0.000 0.228 164 S C 2.066 176.593 174.600 -0.123 0.000 1.027 164 S CA 1.262 59.409 58.200 -0.089 0.000 0.991 164 S CB -0.970 62.209 63.200 -0.036 0.000 0.823 164 S HN 0.731 nan 8.310 nan 0.000 0.469 165 S N 2.577 118.183 115.700 -0.157 0.000 2.371 165 S HA 0.100 4.569 4.470 -0.001 0.000 0.224 165 S C 1.900 176.362 174.600 -0.230 0.000 1.029 165 S CA 0.840 58.951 58.200 -0.148 0.000 0.978 165 S CB -0.928 62.224 63.200 -0.080 0.000 0.833 165 S HN 0.507 nan 8.310 nan 0.000 0.466 166 L N 0.550 121.521 121.223 -0.420 0.000 2.201 166 L HA 0.161 4.501 4.340 -0.001 0.000 0.212 166 L C 1.892 178.616 176.870 -0.243 0.000 1.105 166 L CA 0.803 55.387 54.840 -0.426 0.000 0.775 166 L CB -0.426 41.192 42.059 -0.734 0.000 0.913 166 L HN 0.323 nan 8.230 nan 0.000 0.440 167 L N -0.469 120.636 121.223 -0.196 0.000 2.628 167 L HA 0.090 4.429 4.340 -0.001 0.000 0.229 167 L C 0.802 177.633 176.870 -0.065 0.000 1.137 167 L CA 0.100 54.876 54.840 -0.108 0.000 0.909 167 L CB -0.070 41.940 42.059 -0.082 0.000 1.137 167 L HN 0.081 nan 8.230 nan 0.000 0.470 168 K N 1.331 121.689 120.400 -0.070 0.000 2.299 168 K HA 0.190 4.509 4.320 -0.001 0.000 0.268 168 K C -0.014 176.573 176.600 -0.022 0.000 1.075 168 K CA -0.147 56.117 56.287 -0.039 0.000 0.936 168 K CB 1.110 33.583 32.500 -0.044 0.000 1.228 168 K HN -0.107 nan 8.250 nan 0.000 0.454 169 S N 4.316 120.028 115.700 0.019 0.000 2.533 169 S HA 0.182 4.652 4.470 -0.001 0.000 0.282 169 S C -1.355 173.255 174.600 0.017 0.000 1.304 169 S CA -1.199 57.048 58.200 0.079 0.000 1.063 169 S CB 0.713 64.018 63.200 0.175 0.000 0.881 169 S HN 0.617 nan 8.310 nan 0.000 0.493 170 P HA 0.160 nan 4.420 nan 0.000 0.261 170 P C -0.795 176.397 177.300 -0.179 0.000 1.268 170 P CA -0.075 62.920 63.100 -0.174 0.000 0.833 170 P CB -0.064 31.467 31.700 -0.282 0.000 1.231 171 Y N 1.158 121.511 120.300 0.088 0.000 2.436 171 Y HA 0.223 4.773 4.550 -0.001 0.000 0.336 171 Y C 1.266 177.220 175.900 0.091 0.000 1.049 171 Y CA 0.168 58.340 58.100 0.121 0.000 1.294 171 Y CB 0.420 39.003 38.460 0.204 0.000 1.179 171 Y HN -0.072 nan 8.280 nan 0.000 0.520 172 Q N 1.293 121.219 119.800 0.211 0.000 2.266 172 Q HA 0.446 4.786 4.340 -0.001 0.000 0.261 172 Q C 0.826 176.904 176.000 0.129 0.000 0.985 172 Q CA 0.011 55.892 55.803 0.131 0.000 0.873 172 Q CB 1.984 30.770 28.738 0.081 0.000 1.306 172 Q HN 0.976 nan 8.270 nan 0.000 0.447 173 G N 1.649 110.504 108.800 0.093 0.000 2.136 173 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.242 173 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.242 173 G C 0.034 174.990 174.900 0.094 0.000 0.989 173 G CA -0.154 44.992 45.100 0.077 0.000 0.682 173 G HN 0.517 nan 8.290 nan 0.000 0.522 174 I N 1.018 121.652 120.570 0.106 0.000 2.396 174 I HA 0.300 4.469 4.170 -0.001 0.000 0.289 174 I C 0.940 177.110 176.117 0.090 0.000 1.056 174 I CA -0.231 61.136 61.300 0.111 0.000 1.365 174 I CB 0.647 38.685 38.000 0.064 0.000 1.407 174 I HN 0.030 nan 8.210 nan 0.000 0.509 175 R N 5.250 125.816 120.500 0.111 0.000 2.265 175 R HA 0.531 4.870 4.340 -0.001 0.000 0.328 175 R C -0.608 175.760 176.300 0.113 0.000 0.969 175 R CA -0.387 55.767 56.100 0.088 0.000 0.832 175 R CB 1.632 31.977 30.300 0.074 0.000 1.139 175 R HN 0.774 nan 8.270 nan 0.000 0.457 176 S N 1.119 116.866 115.700 0.079 0.000 2.570 176 S HA 0.270 4.740 4.470 -0.001 0.000 0.270 176 S C -0.564 174.065 174.600 0.048 0.000 1.149 176 S CA -1.082 57.169 58.200 0.084 0.000 0.837 176 S CB 1.629 64.877 63.200 0.081 0.000 1.124 176 S HN 0.669 nan 8.310 nan 0.000 0.465 177 N N 0.676 119.404 118.700 0.047 0.000 2.273 177 N HA 0.428 5.167 4.740 -0.001 0.000 0.231 177 N C 0.352 175.876 175.510 0.024 0.000 1.134 177 N CA -0.209 52.858 53.050 0.027 0.000 0.856 177 N CB 0.824 39.323 38.487 0.020 0.000 1.068 177 N HN 0.840 nan 8.380 nan 0.000 0.510 178 A N 0.474 123.311 122.820 0.029 0.000 2.492 178 A HA 0.130 4.449 4.320 -0.001 0.000 0.236 178 A C 0.611 178.206 177.584 0.019 0.000 1.078 178 A CA 0.164 52.217 52.037 0.026 0.000 0.773 178 A CB 0.088 19.094 19.000 0.009 0.000 1.023 178 A HN 0.197 nan 8.150 nan 0.000 0.504 179 T N 1.852 116.425 114.554 0.033 0.000 2.867 179 T HA 0.402 4.751 4.350 -0.001 0.000 0.297 179 T C 0.627 175.337 174.700 0.016 0.000 0.989 179 T CA 0.723 62.841 62.100 0.030 0.000 1.159 179 T CB 0.230 69.136 68.868 0.062 0.000 0.928 179 T HN 1.013 nan 8.240 nan 0.000 0.538 180 A N 3.929 126.758 122.820 0.014 0.000 2.322 180 A HA 0.603 4.922 4.320 -0.001 0.000 0.269 180 A C 0.687 178.278 177.584 0.013 0.000 1.094 180 A CA -0.653 51.390 52.037 0.009 0.000 0.807 180 A CB 0.434 19.440 19.000 0.009 0.000 1.047 180 A HN 0.754 nan 8.150 nan 0.000 0.487 181 S N -0.199 115.505 115.700 0.007 0.000 2.669 181 S HA 0.541 5.010 4.470 -0.001 0.000 0.270 181 S C -0.006 174.603 174.600 0.014 0.000 1.225 181 S CA -0.309 57.898 58.200 0.011 0.000 0.991 181 S CB 1.063 64.265 63.200 0.003 0.000 0.987 181 S HN 0.693 nan 8.310 nan 0.000 0.552 182 T N 3.302 117.867 114.554 0.018 0.000 2.977 182 T HA 0.397 4.746 4.350 -0.001 0.000 0.346 182 T C -2.456 172.254 174.700 0.017 0.000 1.140 182 T CA -1.010 61.100 62.100 0.017 0.000 1.040 182 T CB 0.577 69.457 68.868 0.020 0.000 1.046 182 T HN 0.322 nan 8.240 nan 0.000 0.494 183 P HA 0.513 nan 4.420 nan 0.000 0.266 183 P C -0.896 176.415 177.300 0.018 0.000 1.195 183 P CA -0.265 62.843 63.100 0.014 0.000 0.768 183 P CB 0.499 32.206 31.700 0.010 0.000 0.838 184 A N 2.228 125.064 122.820 0.026 0.000 2.556 184 A HA 0.575 4.894 4.320 -0.001 0.000 0.294 184 A C -1.035 176.582 177.584 0.055 0.000 1.091 184 A CA -0.834 51.223 52.037 0.034 0.000 0.704 184 A CB 0.941 19.962 19.000 0.035 0.000 1.300 184 A HN 0.468 nan 8.150 nan 0.000 0.406 185 L N 1.828 123.097 121.223 0.076 0.000 2.418 185 L HA 0.422 4.761 4.340 -0.001 0.000 0.274 185 L C 0.314 177.298 176.870 0.189 0.000 1.135 185 L CA -0.395 54.533 54.840 0.146 0.000 0.870 185 L CB 0.611 42.795 42.059 0.208 0.000 1.154 185 L HN 0.635 nan 8.230 nan 0.000 0.462 186 V N 1.447 121.450 119.914 0.148 0.000 2.994 186 V HA 0.711 4.830 4.120 -0.001 0.000 0.318 186 V C -0.479 175.655 176.094 0.067 0.000 1.085 186 V CA -0.820 61.552 62.300 0.121 0.000 0.998 186 V CB 2.080 33.944 31.823 0.069 0.000 1.063 186 V HN 0.796 nan 8.190 nan 0.000 0.447 187 K N 1.463 121.885 120.400 0.038 0.000 2.532 187 K HA 0.471 4.791 4.320 -0.001 0.000 0.265 187 K C -0.920 175.657 176.600 -0.037 0.000 0.948 187 K CA -0.724 55.519 56.287 -0.073 0.000 0.842 187 K CB 2.347 34.723 32.500 -0.207 0.000 1.392 187 K HN 0.980 nan 8.250 nan 0.000 0.436 188 N N 1.684 120.348 118.700 -0.060 0.000 2.515 188 N HA 0.196 4.936 4.740 -0.001 0.000 0.279 188 N C 0.961 176.439 175.510 -0.053 0.000 1.164 188 N CA -0.276 52.747 53.050 -0.045 0.000 0.982 188 N CB 0.931 39.394 38.487 -0.041 0.000 1.170 188 N HN 0.380 nan 8.380 nan 0.000 0.474 189 L N 1.170 122.366 121.223 -0.045 0.000 2.093 189 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 189 L C 1.947 178.785 176.870 -0.052 0.000 1.085 189 L CA 1.221 56.029 54.840 -0.053 0.000 0.755 189 L CB -0.160 41.872 42.059 -0.045 0.000 0.904 189 L HN 0.684 nan 8.230 nan 0.000 0.435 190 M N -0.983 118.593 119.600 -0.040 0.000 2.557 190 M HA -0.136 4.344 4.480 -0.001 0.000 0.259 190 M C 1.822 178.101 176.300 -0.034 0.000 1.086 190 M CA 1.161 56.443 55.300 -0.029 0.000 1.096 190 M CB -0.113 32.473 32.600 -0.024 0.000 1.424 190 M HN 0.221 nan 8.290 nan 0.000 0.488 191 E N 0.139 120.308 120.200 -0.052 0.000 2.107 191 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 191 E C 1.891 178.453 176.600 -0.063 0.000 0.982 191 E CA 0.883 57.244 56.400 -0.066 0.000 0.809 191 E CB 0.097 29.736 29.700 -0.101 0.000 0.756 191 E HN 0.234 nan 8.360 nan 0.000 0.459 192 K N 0.827 121.185 120.400 -0.071 0.000 2.116 192 K HA -0.071 4.248 4.320 -0.001 0.000 0.203 192 K C -0.142 176.436 176.600 -0.036 0.000 1.052 192 K CA 1.030 57.274 56.287 -0.072 0.000 0.952 192 K CB 0.507 32.935 32.500 -0.120 0.000 0.729 192 K HN -0.071 nan 8.250 nan 0.000 0.446 193 D N -1.326 119.059 120.400 -0.024 0.000 2.365 193 D HA 0.198 4.837 4.640 -0.001 0.000 0.235 193 D C -2.478 173.843 176.300 0.034 0.000 1.368 193 D CA -1.890 52.142 54.000 0.052 0.000 1.001 193 D CB 1.651 42.542 40.800 0.152 0.000 1.364 193 D HN -0.193 nan 8.370 nan 0.000 0.577 194 P HA -0.086 nan 4.420 nan 0.000 0.229 194 P C 1.220 178.529 177.300 0.015 0.000 1.150 194 P CA 1.230 64.337 63.100 0.012 0.000 0.765 194 P CB 0.128 31.833 31.700 0.009 0.000 0.783 195 T N -4.140 110.433 114.554 0.032 0.000 3.067 195 T HA 0.030 4.379 4.350 -0.001 0.000 0.261 195 T C 1.001 175.715 174.700 0.023 0.000 1.110 195 T CA 0.280 62.397 62.100 0.028 0.000 1.113 195 T CB -0.885 68.005 68.868 0.037 0.000 0.917 195 T HN 0.041 nan 8.240 nan 0.000 0.499 196 L N 3.929 125.167 121.223 0.024 0.000 2.672 196 L HA 0.251 4.590 4.340 -0.001 0.000 0.238 196 L C 1.010 177.874 176.870 -0.011 0.000 1.392 196 L CA -0.653 54.193 54.840 0.011 0.000 1.238 196 L CB -1.050 41.013 42.059 0.007 0.000 1.548 196 L HN 0.394 nan 8.230 nan 0.000 0.423 197 T N -4.712 109.834 114.554 -0.013 0.000 2.766 197 T HA 0.032 4.382 4.350 -0.001 0.000 0.295 197 T C 1.527 176.205 174.700 -0.036 0.000 1.024 197 T CA -0.770 61.315 62.100 -0.025 0.000 1.018 197 T CB 1.259 70.115 68.868 -0.021 0.000 1.002 197 T HN 0.301 nan 8.240 nan 0.000 0.532 198 C N 1.086 120.355 119.300 -0.050 0.000 2.413 198 C HA -0.059 4.401 4.460 -0.001 0.000 0.276 198 C C 2.860 177.814 174.990 -0.060 0.000 1.236 198 C CA 1.044 60.021 59.018 -0.069 0.000 1.735 198 C CB -1.524 26.164 27.740 -0.087 0.000 2.031 198 C HN 1.028 nan 8.230 nan 0.000 0.474 199 E N 0.537 120.709 120.200 -0.048 0.000 2.070 199 E HA -0.187 4.162 4.350 -0.001 0.000 0.197 199 E C 2.122 178.703 176.600 -0.031 0.000 1.004 199 E CA 1.416 57.792 56.400 -0.040 0.000 0.805 199 E CB -0.478 29.203 29.700 -0.031 0.000 0.744 199 E HN 0.462 nan 8.360 nan 0.000 0.451 200 V N 0.053 119.954 119.914 -0.023 0.000 2.343 200 V HA -0.220 3.899 4.120 -0.001 0.000 0.247 200 V C 2.180 178.268 176.094 -0.010 0.000 1.051 200 V CA 1.470 63.764 62.300 -0.011 0.000 1.036 200 V CB -0.342 31.479 31.823 -0.002 0.000 0.654 200 V HN 0.144 nan 8.190 nan 0.000 0.451 201 V N -0.354 119.549 119.914 -0.019 0.000 2.379 201 V HA -0.203 3.917 4.120 -0.001 0.000 0.245 201 V C 2.174 178.252 176.094 -0.027 0.000 1.044 201 V CA 1.793 64.082 62.300 -0.018 0.000 1.036 201 V CB -0.478 31.327 31.823 -0.030 0.000 0.664 201 V HN 0.412 nan 8.190 nan 0.000 0.453 202 I N 0.861 121.402 120.570 -0.049 0.000 2.118 202 I HA -0.351 3.819 4.170 -0.001 0.000 0.241 202 I C 2.294 178.389 176.117 -0.036 0.000 1.070 202 I CA 2.413 63.677 61.300 -0.061 0.000 1.327 202 I CB -0.613 37.341 38.000 -0.078 0.000 1.034 202 I HN 0.413 nan 8.210 nan 0.000 0.405 203 N N 0.419 119.104 118.700 -0.025 0.000 2.104 203 N HA -0.174 4.565 4.740 -0.001 0.000 0.190 203 N C 1.916 177.433 175.510 0.013 0.000 1.024 203 N CA 1.193 54.237 53.050 -0.010 0.000 0.853 203 N CB -0.216 38.265 38.487 -0.009 0.000 1.008 203 N HN 0.377 nan 8.380 nan 0.000 0.424 204 A N 0.630 123.460 122.820 0.016 0.000 1.902 204 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 204 A C 2.372 179.991 177.584 0.057 0.000 1.181 204 A CA 1.204 53.261 52.037 0.034 0.000 0.623 204 A CB -0.713 18.305 19.000 0.031 0.000 0.818 204 A HN 0.105 nan 8.150 nan 0.000 0.443 205 V N -0.195 119.748 119.914 0.049 0.000 2.307 205 V HA -0.202 3.918 4.120 -0.001 0.000 0.245 205 V C 3.069 179.230 176.094 0.111 0.000 1.045 205 V CA 1.817 64.166 62.300 0.083 0.000 1.024 205 V CB -1.353 30.495 31.823 0.042 0.000 0.651 205 V HN 0.611 nan 8.190 nan 0.000 0.449 206 A N 0.022 122.874 122.820 0.054 0.000 1.892 206 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 206 A C 2.405 180.076 177.584 0.145 0.000 1.188 206 A CA 2.827 54.908 52.037 0.073 0.000 0.631 206 A CB -1.204 17.804 19.000 0.013 0.000 0.822 206 A HN 0.506 nan 8.150 nan 0.000 0.447 207 T N -0.573 114.044 114.554 0.104 0.000 2.684 207 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 207 T C 1.927 176.707 174.700 0.133 0.000 1.036 207 T CA 1.869 64.031 62.100 0.104 0.000 1.148 207 T CB -0.291 68.618 68.868 0.068 0.000 0.863 207 T HN 0.645 nan 8.240 nan 0.000 0.436 208 E N 0.257 120.543 120.200 0.143 0.000 2.077 208 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 208 E C 1.851 178.583 176.600 0.220 0.000 0.989 208 E CA 1.236 57.728 56.400 0.154 0.000 0.800 208 E CB -0.532 29.257 29.700 0.148 0.000 0.746 208 E HN 0.657 nan 8.360 nan 0.000 0.452 209 Y N 0.162 120.564 120.300 0.169 0.000 2.181 209 Y HA -0.170 4.379 4.550 -0.001 0.000 0.288 209 Y C 2.097 178.157 175.900 0.267 0.000 1.146 209 Y CA 1.854 60.111 58.100 0.262 0.000 1.164 209 Y CB -0.562 38.016 38.460 0.197 0.000 0.982 209 Y HN 0.153 nan 8.280 nan 0.000 0.515 210 A N -0.657 122.362 122.820 0.331 0.000 1.865 210 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 210 A C 2.234 179.901 177.584 0.138 0.000 1.191 210 A CA 2.481 54.657 52.037 0.231 0.000 0.623 210 A CB -1.401 17.712 19.000 0.188 0.000 0.826 210 A HN 0.481 nan 8.150 nan 0.000 0.444 211 T N 0.281 114.899 114.554 0.105 0.000 2.720 211 T HA -0.118 4.231 4.350 -0.001 0.000 0.268 211 T C 2.175 176.878 174.700 0.006 0.000 1.037 211 T CA 1.765 63.897 62.100 0.054 0.000 1.144 211 T CB -0.371 68.525 68.868 0.047 0.000 0.864 211 T HN 0.479 nan 8.240 nan 0.000 0.444 212 S N 0.429 116.115 115.700 -0.023 0.000 2.423 212 S HA -0.072 4.398 4.470 -0.001 0.000 0.231 212 S C 1.383 175.760 174.600 -0.371 0.000 1.014 212 S CA 0.950 59.042 58.200 -0.179 0.000 0.965 212 S CB -0.218 62.860 63.200 -0.202 0.000 0.785 212 S HN 0.657 nan 8.310 nan 0.000 0.495 213 H N 0.290 119.275 119.070 -0.142 0.000 2.755 213 H HA 0.327 4.882 4.556 -0.001 0.000 0.273 213 H C -0.100 175.209 175.328 -0.032 0.000 1.055 213 H CA -0.237 55.736 56.048 -0.124 0.000 1.191 213 H CB 0.199 29.813 29.762 -0.248 0.000 1.536 213 H HN 0.199 nan 8.280 nan 0.000 0.529 214 Q N 0.275 120.113 119.800 0.064 0.000 2.463 214 Q HA -0.161 4.178 4.340 -0.001 0.000 0.299 214 Q C -0.566 175.487 176.000 0.089 0.000 1.353 214 Q CA 0.783 56.622 55.803 0.061 0.000 0.828 214 Q CB -1.792 26.969 28.738 0.039 0.000 1.157 214 Q HN 0.658 nan 8.270 nan 0.000 0.436 215 I N -4.451 116.189 120.570 0.117 0.000 3.108 215 I HA 0.629 4.798 4.170 -0.001 0.000 0.312 215 I C 0.089 176.284 176.117 0.130 0.000 1.095 215 I CA -1.473 59.906 61.300 0.131 0.000 1.000 215 I CB 1.579 39.682 38.000 0.172 0.000 1.229 215 I HN -0.186 nan 8.210 nan 0.000 0.454 216 D N 2.297 122.776 120.400 0.130 0.000 2.424 216 D HA -0.011 4.628 4.640 -0.001 0.000 0.244 216 D C 0.057 176.450 176.300 0.155 0.000 1.134 216 D CA 0.316 54.389 54.000 0.122 0.000 0.881 216 D CB 0.545 41.406 40.800 0.102 0.000 1.191 216 D HN 0.587 nan 8.370 nan 0.000 0.445 217 N N 2.706 121.484 118.700 0.130 0.000 2.892 217 N HA -0.037 4.702 4.740 -0.001 0.000 0.300 217 N C -1.444 174.146 175.510 0.134 0.000 1.211 217 N CA 0.073 53.198 53.050 0.126 0.000 1.158 217 N CB -0.709 37.834 38.487 0.092 0.000 1.455 217 N HN 0.416 nan 8.380 nan 0.000 0.524 218 H N 1.448 120.531 119.070 0.022 0.000 2.744 218 H HA 0.430 4.985 4.556 -0.001 0.000 0.339 218 H C -0.576 174.700 175.328 -0.086 0.000 1.004 218 H CA -0.681 55.323 56.048 -0.072 0.000 1.257 218 H CB 0.634 30.305 29.762 -0.152 0.000 1.552 218 H HN 0.179 nan 8.280 nan 0.000 0.522 219 I N 5.813 126.053 120.570 -0.550 0.000 2.312 219 I HA 0.099 4.268 4.170 -0.001 0.000 0.291 219 I C 0.088 175.867 176.117 -0.564 0.000 1.031 219 I CA -0.351 60.729 61.300 -0.365 0.000 1.293 219 I CB 0.389 38.260 38.000 -0.216 0.000 1.403 219 I HN 0.566 nan 8.210 nan 0.000 0.484 220 H N 7.588 126.562 119.070 -0.159 0.000 2.864 220 H HA 0.277 4.832 4.556 -0.001 0.000 0.281 220 H C -0.216 175.109 175.328 -0.005 0.000 1.093 220 H CA -0.471 55.559 56.048 -0.030 0.000 1.453 220 H CB 0.751 30.564 29.762 0.085 0.000 1.462 220 H HN 0.395 nan 8.280 nan 0.000 0.480 221 L N 5.677 126.937 121.223 0.062 0.000 2.410 221 L HA 0.207 4.547 4.340 -0.001 0.000 0.273 221 L C 0.760 177.691 176.870 0.103 0.000 1.152 221 L CA -0.035 54.843 54.840 0.064 0.000 0.855 221 L CB 0.317 42.388 42.059 0.021 0.000 1.129 221 L HN 0.511 nan 8.230 nan 0.000 0.463 222 I N -0.288 120.354 120.570 0.121 0.000 2.689 222 I HA 0.531 4.700 4.170 -0.001 0.000 0.299 222 I C -0.740 175.451 176.117 0.122 0.000 1.059 222 I CA -0.866 60.525 61.300 0.151 0.000 1.055 222 I CB 2.130 40.272 38.000 0.237 0.000 1.243 222 I HN 0.374 nan 8.210 nan 0.000 0.425 223 N N 6.101 124.886 118.700 0.143 0.000 2.501 223 N HA 0.426 5.165 4.740 -0.001 0.000 0.245 223 N C -1.922 173.648 175.510 0.101 0.000 0.974 223 N CA -2.615 50.480 53.050 0.076 0.000 0.941 223 N CB 1.449 39.952 38.487 0.026 0.000 1.122 223 N HN 0.459 nan 8.380 nan 0.000 0.507 224 P HA -0.009 nan 4.420 nan 0.000 0.239 224 P C 0.578 177.827 177.300 -0.085 0.000 1.184 224 P CA 0.796 63.779 63.100 -0.196 0.000 0.760 224 P CB 0.031 31.633 31.700 -0.165 0.000 0.884 225 T N -5.727 108.769 114.554 -0.096 0.000 3.040 225 T HA 0.062 4.411 4.350 -0.001 0.000 0.250 225 T C 0.640 175.331 174.700 -0.015 0.000 1.058 225 T CA -0.156 61.884 62.100 -0.099 0.000 0.988 225 T CB -0.503 68.225 68.868 -0.234 0.000 0.993 225 T HN -0.144 nan 8.240 nan 0.000 0.519 226 D N 2.383 122.798 120.400 0.025 0.000 2.359 226 D HA 0.090 4.729 4.640 -0.001 0.000 0.250 226 D C 1.035 177.311 176.300 -0.040 0.000 1.264 226 D CA -0.098 53.892 54.000 -0.017 0.000 0.911 226 D CB 0.756 41.520 40.800 -0.060 0.000 1.056 226 D HN 0.161 nan 8.370 nan 0.000 0.499 227 E N 1.787 121.962 120.200 -0.042 0.000 2.338 227 E HA -0.086 4.263 4.350 -0.001 0.000 0.197 227 E C 1.401 177.945 176.600 -0.094 0.000 1.007 227 E CA 0.788 57.162 56.400 -0.043 0.000 0.849 227 E CB 0.215 29.907 29.700 -0.013 0.000 0.774 227 E HN 0.558 nan 8.360 nan 0.000 0.506 228 T N -0.264 114.211 114.554 -0.131 0.000 2.896 228 T HA -0.022 4.328 4.350 -0.001 0.000 0.263 228 T C 2.173 176.715 174.700 -0.263 0.000 1.050 228 T CA 0.640 62.648 62.100 -0.153 0.000 1.140 228 T CB -0.074 68.717 68.868 -0.128 0.000 0.877 228 T HN -0.030 nan 8.240 nan 0.000 0.457 229 V N 0.031 119.681 119.914 -0.440 0.000 2.446 229 V HA 0.164 4.284 4.120 -0.001 0.000 0.244 229 V C 0.397 175.797 176.094 -1.157 0.000 1.039 229 V CA 0.913 62.714 62.300 -0.832 0.000 1.045 229 V CB -0.452 30.683 31.823 -1.147 0.000 0.681 229 V HN 0.416 nan 8.190 nan 0.000 0.459 230 F N 1.688 121.290 119.950 -0.580 0.000 2.449 230 F HA 0.446 4.972 4.527 -0.001 0.000 0.329 230 F C -2.499 173.055 175.800 -0.411 0.000 1.245 230 F CA -3.317 54.044 58.000 -1.066 0.000 1.193 230 F CB 0.143 38.318 39.000 -1.375 0.000 1.425 230 F HN 0.017 nan 8.300 nan 0.000 0.544 231 P HA 0.106 nan 4.420 nan 0.000 0.261 231 P C 0.976 178.439 177.300 0.272 0.000 1.183 231 P CA 1.127 64.308 63.100 0.136 0.000 0.761 231 P CB 1.002 32.755 31.700 0.089 0.000 0.785 232 G N 3.273 112.174 108.800 0.169 0.000 2.176 232 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.253 232 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.253 232 G C 0.726 175.752 174.900 0.211 0.000 0.979 232 G CA 0.164 45.373 45.100 0.182 0.000 0.641 232 G HN 0.542 nan 8.290 nan 0.000 0.530 233 I N 0.326 121.007 120.570 0.185 0.000 2.353 233 I HA -0.044 4.126 4.170 -0.001 0.000 0.248 233 I C 2.254 178.416 176.117 0.075 0.000 1.119 233 I CA 2.033 63.407 61.300 0.123 0.000 1.417 233 I CB -0.084 37.887 38.000 -0.048 0.000 1.078 233 I HN 0.319 nan 8.210 nan 0.000 0.421 234 N N 0.080 118.830 118.700 0.083 0.000 2.244 234 N HA -0.182 4.557 4.740 -0.001 0.000 0.183 234 N C 1.943 177.468 175.510 0.026 0.000 1.016 234 N CA 1.425 54.524 53.050 0.082 0.000 0.866 234 N CB -0.065 38.483 38.487 0.102 0.000 0.980 234 N HN 0.411 nan 8.380 nan 0.000 0.430 235 S N 0.776 116.496 115.700 0.033 0.000 2.383 235 S HA -0.063 4.406 4.470 -0.001 0.000 0.227 235 S C 1.649 176.236 174.600 -0.021 0.000 1.026 235 S CA 0.735 58.943 58.200 0.012 0.000 0.981 235 S CB -0.134 63.084 63.200 0.030 0.000 0.818 235 S HN 0.191 nan 8.310 nan 0.000 0.472 236 K N 1.762 122.154 120.400 -0.013 0.000 2.057 236 K HA 0.092 4.412 4.320 -0.001 0.000 0.207 236 K C 2.561 179.086 176.600 -0.125 0.000 1.049 236 K CA 1.237 57.486 56.287 -0.063 0.000 0.931 236 K CB -0.555 31.935 32.500 -0.016 0.000 0.714 236 K HN 0.489 nan 8.250 nan 0.000 0.440 237 A N 1.350 124.085 122.820 -0.141 0.000 1.930 237 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 237 A C 2.115 179.571 177.584 -0.212 0.000 1.175 237 A CA 1.186 53.070 52.037 -0.254 0.000 0.627 237 A CB -0.560 18.084 19.000 -0.593 0.000 0.815 237 A HN 0.163 nan 8.150 nan 0.000 0.443 238 I N -0.663 119.821 120.570 -0.143 0.000 2.142 238 I HA -0.284 3.886 4.170 -0.001 0.000 0.240 238 I C 2.581 178.643 176.117 -0.091 0.000 1.078 238 I CA 1.893 63.134 61.300 -0.099 0.000 1.343 238 I CB -0.394 37.581 38.000 -0.042 0.000 1.046 238 I HN 0.514 nan 8.210 nan 0.000 0.405 239 E N 1.278 121.423 120.200 -0.093 0.000 2.070 239 E HA -0.258 4.092 4.350 -0.001 0.000 0.197 239 E C 2.316 178.831 176.600 -0.141 0.000 1.004 239 E CA 1.465 57.806 56.400 -0.099 0.000 0.805 239 E CB -0.132 29.478 29.700 -0.149 0.000 0.744 239 E HN 0.435 nan 8.360 nan 0.000 0.451 240 L N 0.239 121.323 121.223 -0.232 0.000 2.265 240 L HA -0.168 4.171 4.340 -0.001 0.000 0.215 240 L C 2.547 179.438 176.870 0.034 0.000 1.117 240 L CA 0.999 55.709 54.840 -0.216 0.000 0.782 240 L CB -0.136 41.852 42.059 -0.119 0.000 0.914 240 L HN 0.252 nan 8.230 nan 0.000 0.441 241 Q N -0.382 119.323 119.800 -0.158 0.000 2.282 241 Q HA 0.030 4.370 4.340 -0.001 0.000 0.206 241 Q C 0.532 176.472 176.000 -0.100 0.000 0.878 241 Q CA -0.064 55.502 55.803 -0.395 0.000 0.944 241 Q CB 0.493 28.808 28.738 -0.706 0.000 1.100 241 Q HN 0.474 nan 8.270 nan 0.000 0.509 242 T N -2.700 111.883 114.554 0.049 0.000 2.932 242 T HA -0.072 4.277 4.350 -0.001 0.000 0.312 242 T C 0.397 175.257 174.700 0.266 0.000 1.071 242 T CA -0.518 61.682 62.100 0.168 0.000 1.128 242 T CB 0.752 69.736 68.868 0.193 0.000 0.984 242 T HN 0.455 nan 8.240 nan 0.000 0.549 243 W N 2.287 123.687 121.300 0.168 0.000 2.342 243 W HA -0.122 4.537 4.660 -0.001 0.000 0.297 243 W C 1.846 178.522 176.519 0.261 0.000 1.213 243 W CA 1.467 58.970 57.345 0.263 0.000 1.251 243 W CB -0.181 29.391 29.460 0.187 0.000 1.136 243 W HN 0.875 nan 8.180 nan 0.000 0.526 244 E N -0.655 119.814 120.200 0.448 0.000 2.110 244 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 244 E C 1.888 178.544 176.600 0.094 0.000 0.988 244 E CA 1.902 58.473 56.400 0.286 0.000 0.804 244 E CB -1.125 28.779 29.700 0.340 0.000 0.745 244 E HN 0.538 nan 8.360 nan 0.000 0.458 245 W N 0.516 121.802 121.300 -0.024 0.000 2.444 245 W HA -0.056 4.603 4.660 -0.001 0.000 0.308 245 W C 1.753 178.173 176.519 -0.165 0.000 1.183 245 W CA 0.973 58.277 57.345 -0.068 0.000 1.340 245 W CB -0.290 29.149 29.460 -0.034 0.000 1.138 245 W HN 0.024 nan 8.180 nan 0.000 0.510 246 I N -0.185 120.248 120.570 -0.230 0.000 2.142 246 I HA -0.343 3.826 4.170 -0.001 0.000 0.240 246 I C 2.070 177.712 176.117 -0.791 0.000 1.078 246 I CA 1.779 62.778 61.300 -0.503 0.000 1.343 246 I CB -0.643 37.121 38.000 -0.394 0.000 1.046 246 I HN -0.052 nan 8.210 nan 0.000 0.405 247 Y N -0.484 119.404 120.300 -0.686 0.000 2.500 247 Y HA 0.211 4.760 4.550 -0.001 0.000 0.284 247 Y C 2.490 177.984 175.900 -0.677 0.000 1.118 247 Y CA 0.558 58.206 58.100 -0.753 0.000 1.241 247 Y CB -0.786 37.041 38.460 -1.055 0.000 1.171 247 Y HN 0.007 nan 8.280 nan 0.000 0.540 248 G N 0.337 108.697 108.800 -0.734 0.000 2.471 248 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.219 248 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.219 248 G C 1.605 176.418 174.900 -0.144 0.000 1.125 248 G CA 0.602 45.480 45.100 -0.370 0.000 0.775 248 G HN 0.087 nan 8.290 nan 0.000 0.548 249 K N 0.840 121.084 120.400 -0.260 0.000 2.487 249 K HA 0.039 4.358 4.320 -0.001 0.000 0.192 249 K C 0.713 177.219 176.600 -0.157 0.000 1.027 249 K CA 0.049 56.184 56.287 -0.253 0.000 1.054 249 K CB -0.232 31.934 32.500 -0.557 0.000 0.824 249 K HN 0.137 nan 8.250 nan 0.000 0.510 250 T N 4.304 118.811 114.554 -0.079 0.000 2.871 250 T HA 0.047 4.396 4.350 -0.001 0.000 0.296 250 T C -2.391 172.383 174.700 0.123 0.000 0.998 250 T CA -0.799 61.336 62.100 0.057 0.000 1.162 250 T CB 0.469 69.505 68.868 0.281 0.000 0.947 250 T HN 0.011 nan 8.240 nan 0.000 0.536 251 P HA 0.044 nan 4.420 nan 0.000 0.267 251 P C 0.185 177.604 177.300 0.198 0.000 1.201 251 P CA -0.379 62.795 63.100 0.123 0.000 0.775 251 P CB 0.455 32.213 31.700 0.097 0.000 0.854 252 K N 2.715 123.188 120.400 0.121 0.000 2.543 252 K HA 0.025 4.344 4.320 -0.001 0.000 0.279 252 K C -0.554 176.149 176.600 0.171 0.000 1.001 252 K CA 0.669 57.000 56.287 0.074 0.000 1.088 252 K CB -0.344 32.167 32.500 0.019 0.000 0.863 252 K HN 0.443 nan 8.250 nan 0.000 0.488 253 F N -0.328 119.570 119.950 -0.087 0.000 2.662 253 F HA 0.546 5.072 4.527 -0.002 0.000 0.312 253 F C -1.257 174.456 175.800 -0.146 0.000 1.113 253 F CA -1.007 56.931 58.000 -0.103 0.000 0.951 253 F CB 1.399 40.337 39.000 -0.103 0.000 1.344 253 F HN 0.214 nan 8.300 nan 0.000 0.462 254 S N 0.830 116.548 115.700 0.029 0.000 2.536 254 S HA 0.803 5.272 4.470 -0.001 0.000 0.298 254 S C -1.270 173.358 174.600 0.047 0.000 1.083 254 S CA -0.746 57.414 58.200 -0.067 0.000 0.995 254 S CB 2.064 65.260 63.200 -0.006 0.000 1.058 254 S HN 0.589 nan 8.310 nan 0.000 0.488 255 V N 2.520 122.420 119.914 -0.023 0.000 2.448 255 V HA 0.476 4.595 4.120 -0.001 0.000 0.295 255 V C -0.947 175.168 176.094 0.035 0.000 1.025 255 V CA -0.624 61.699 62.300 0.037 0.000 0.859 255 V CB 1.766 33.599 31.823 0.017 0.000 0.988 255 V HN 0.862 nan 8.190 nan 0.000 0.431 256 D N 3.158 123.579 120.400 0.036 0.000 2.420 256 D HA 0.519 5.158 4.640 -0.001 0.000 0.255 256 D C -0.470 175.775 176.300 -0.092 0.000 1.185 256 D CA 0.082 54.068 54.000 -0.023 0.000 0.904 256 D CB 1.739 42.613 40.800 0.123 0.000 1.102 256 D HN 0.578 nan 8.370 nan 0.000 0.534 257 T N 0.833 115.264 114.554 -0.205 0.000 2.778 257 T HA 0.784 5.133 4.350 -0.001 0.000 0.293 257 T C -1.388 173.161 174.700 -0.251 0.000 1.144 257 T CA -0.322 61.699 62.100 -0.131 0.000 1.010 257 T CB 1.143 70.019 68.868 0.013 0.000 1.325 257 T HN 0.378 nan 8.240 nan 0.000 0.515 258 S N 0.524 116.121 115.700 -0.172 0.000 2.596 258 S HA 0.903 5.373 4.470 -0.001 0.000 0.270 258 S C -1.556 172.951 174.600 -0.155 0.000 1.155 258 S CA -0.896 57.108 58.200 -0.327 0.000 0.827 258 S CB 1.492 64.524 63.200 -0.278 0.000 1.130 258 S HN 0.930 nan 8.310 nan 0.000 0.467 259 F N -1.807 118.087 119.950 -0.093 0.000 2.662 259 F HA 0.835 5.361 4.527 -0.001 0.000 0.312 259 F C -0.676 175.070 175.800 -0.089 0.000 1.113 259 F CA -0.945 57.007 58.000 -0.079 0.000 0.951 259 F CB 1.295 40.252 39.000 -0.073 0.000 1.344 259 F HN 0.540 nan 8.300 nan 0.000 0.462 260 T N 1.729 116.388 114.554 0.175 0.000 2.823 260 T HA 0.674 5.023 4.350 -0.001 0.000 0.279 260 T C -1.054 173.702 174.700 0.093 0.000 0.998 260 T CA -0.567 61.586 62.100 0.089 0.000 0.994 260 T CB 1.749 70.638 68.868 0.034 0.000 0.960 260 T HN 0.555 nan 8.240 nan 0.000 0.448 261 V N 5.010 124.923 119.914 -0.002 0.000 2.540 261 V HA 0.480 4.599 4.120 -0.001 0.000 0.302 261 V C 0.109 176.218 176.094 0.025 0.000 1.035 261 V CA -1.176 61.111 62.300 -0.022 0.000 0.873 261 V CB 1.601 33.319 31.823 -0.175 0.000 0.992 261 V HN 0.819 nan 8.190 nan 0.000 0.428 262 L N 2.631 123.925 121.223 0.119 0.000 2.426 262 L HA 0.632 4.971 4.340 -0.001 0.000 0.271 262 L C 0.038 177.088 176.870 0.300 0.000 1.169 262 L CA 0.305 55.252 54.840 0.178 0.000 0.836 262 L CB 0.319 42.462 42.059 0.139 0.000 1.112 262 L HN 0.830 nan 8.230 nan 0.000 0.465 267 H N -1.143 117.973 119.070 0.076 0.000 2.933 267 H HA 0.850 5.406 4.556 -0.001 0.000 0.310 267 H C -2.127 173.203 175.328 0.004 0.000 1.351 267 H CA -0.772 55.302 56.048 0.043 0.000 1.137 267 H CB 0.697 30.461 29.762 0.002 0.000 1.853 267 H HN 0.517 nan 8.280 nan 0.000 0.539 268 V N 0.920 120.708 119.914 -0.209 0.000 2.686 268 V HA 0.206 4.325 4.120 -0.001 0.000 0.306 268 V C -0.240 175.695 176.094 -0.265 0.000 1.065 268 V CA -0.712 61.345 62.300 -0.406 0.000 0.894 268 V CB 1.819 33.159 31.823 -0.804 0.000 1.004 268 V HN 0.820 nan 8.190 nan 0.000 0.424 269 E N 3.837 123.910 120.200 -0.212 0.000 2.174 269 E HA 0.574 4.923 4.350 -0.001 0.000 0.282 269 E C -1.464 174.946 176.600 -0.317 0.000 0.992 269 E CA -0.630 55.664 56.400 -0.175 0.000 0.803 269 E CB 1.361 31.020 29.700 -0.069 0.000 1.090 269 E HN 0.541 nan 8.360 nan 0.000 0.396 270 I N 4.380 124.661 120.570 -0.481 0.000 2.354 270 I HA 0.237 4.406 4.170 -0.001 0.000 0.292 270 I C -0.065 175.640 176.117 -0.688 0.000 0.989 270 I CA -0.340 60.607 61.300 -0.589 0.000 1.188 270 I CB 1.574 39.158 38.000 -0.693 0.000 1.342 270 I HN 0.327 nan 8.210 nan 0.000 0.457 271 K N 4.584 124.713 120.400 -0.451 0.000 2.172 271 K HA 0.677 4.997 4.320 -0.001 0.000 0.276 271 K C -1.157 175.120 176.600 -0.538 0.000 1.013 271 K CA -0.590 55.398 56.287 -0.498 0.000 0.913 271 K CB 1.657 33.950 32.500 -0.345 0.000 1.055 271 K HN 0.287 nan 8.250 nan 0.000 0.461 272 V N 4.928 124.449 119.914 -0.655 0.000 2.407 272 V HA 0.389 4.509 4.120 -0.001 0.000 0.291 272 V C -1.181 174.558 176.094 -0.592 0.000 1.018 272 V CA -0.788 61.257 62.300 -0.424 0.000 0.842 272 V CB 0.541 32.273 31.823 -0.153 0.000 0.996 272 V HN 0.551 nan 8.190 nan 0.000 0.426 273 F N 5.643 125.576 119.950 -0.029 0.000 2.427 273 F HA 0.696 5.222 4.527 -0.001 0.000 0.348 273 F C -0.049 175.724 175.800 -0.046 0.000 1.125 273 F CA -0.633 57.346 58.000 -0.036 0.000 0.989 273 F CB 1.422 40.398 39.000 -0.040 0.000 1.165 273 F HN 0.221 nan 8.300 nan 0.000 0.442 274 I N 3.357 123.964 120.570 0.062 0.000 2.512 274 I HA 0.273 4.442 4.170 -0.001 0.000 0.287 274 I C -1.251 174.758 176.117 -0.180 0.000 1.069 274 I CA -0.750 60.518 61.300 -0.054 0.000 1.056 274 I CB 1.915 39.874 38.000 -0.068 0.000 1.229 274 I HN 0.375 nan 8.210 nan 0.000 0.429 275 D N 6.098 126.384 120.400 -0.190 0.000 2.225 275 D HA 0.404 5.043 4.640 -0.001 0.000 0.248 275 D C -0.502 175.537 176.300 -0.435 0.000 1.096 275 D CA -0.100 53.729 54.000 -0.285 0.000 0.863 275 D CB 2.438 43.138 40.800 -0.167 0.000 1.156 275 D HN 0.011 nan 8.370 nan 0.000 0.450 276 V N 3.035 122.505 119.914 -0.741 0.000 2.409 276 V HA 0.354 4.473 4.120 -0.001 0.000 0.291 276 V C 0.109 175.880 176.094 -0.538 0.000 1.020 276 V CA -0.724 61.067 62.300 -0.848 0.000 0.848 276 V CB 1.654 32.432 31.823 -1.742 0.000 0.990 276 V HN 0.326 nan 8.190 nan 0.000 0.430 277 K N 3.724 123.978 120.400 -0.243 0.000 2.378 277 K HA 0.416 4.735 4.320 -0.001 0.000 0.252 277 K C 0.206 176.815 176.600 0.015 0.000 0.931 277 K CA -0.614 55.618 56.287 -0.092 0.000 0.794 277 K CB 1.038 33.501 32.500 -0.063 0.000 1.181 277 K HN 0.696 nan 8.250 nan 0.000 0.425 278 N N 2.356 121.093 118.700 0.063 0.000 2.708 278 N HA -0.239 4.500 4.740 -0.001 0.000 0.249 278 N C 0.513 176.150 175.510 0.212 0.000 1.097 278 N CA 1.423 54.544 53.050 0.119 0.000 0.710 278 N CB -1.152 37.411 38.487 0.127 0.000 1.032 278 N HN 1.099 nan 8.380 nan 0.000 0.551 279 G N -0.933 108.000 108.800 0.222 0.000 2.184 279 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.264 279 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.264 279 G C 0.146 175.382 174.900 0.559 0.000 0.975 279 G CA 0.810 46.160 45.100 0.415 0.000 0.642 279 G HN 0.566 nan 8.290 nan 0.000 0.536 280 R N -0.427 120.259 120.500 0.310 0.000 2.589 280 R HA 0.591 4.931 4.340 -0.001 0.000 0.293 280 R C 0.489 176.803 176.300 0.023 0.000 0.963 280 R CA -1.056 55.161 56.100 0.195 0.000 0.905 280 R CB 1.258 31.652 30.300 0.156 0.000 1.144 280 R HN 0.215 nan 8.270 nan 0.000 0.459 281 I N 2.771 123.356 120.570 0.024 0.000 2.574 281 I HA -0.121 4.048 4.170 -0.001 0.000 0.291 281 I C 1.611 177.701 176.117 -0.045 0.000 1.131 281 I CA 0.665 61.943 61.300 -0.037 0.000 1.352 281 I CB 0.220 38.238 38.000 0.030 0.000 1.431 281 I HN 0.759 nan 8.210 nan 0.000 0.543 282 E N 5.632 125.779 120.200 -0.089 0.000 2.102 282 E HA 0.034 4.384 4.350 -0.001 0.000 0.190 282 E C -0.118 176.450 176.600 -0.053 0.000 0.971 282 E CA 0.765 57.127 56.400 -0.063 0.000 0.821 282 E CB 0.699 30.351 29.700 -0.081 0.000 0.777 282 E HN 0.435 nan 8.360 nan 0.000 0.460 283 V N 0.570 120.443 119.914 -0.069 0.000 2.760 283 V HA 0.339 4.459 4.120 -0.001 0.000 0.309 283 V C -0.931 175.146 176.094 -0.028 0.000 1.077 283 V CA -0.990 61.284 62.300 -0.043 0.000 0.910 283 V CB 1.633 33.428 31.823 -0.047 0.000 1.008 283 V HN 0.251 nan 8.190 nan 0.000 0.424 284 C N 4.377 123.679 119.300 0.003 0.000 2.516 284 C HA 0.684 5.144 4.460 -0.001 0.000 0.338 284 C C -0.747 174.275 174.990 0.053 0.000 1.132 284 C CA -0.433 58.602 59.018 0.029 0.000 1.310 284 C CB 0.584 28.340 27.740 0.027 0.000 1.898 284 C HN 1.035 nan 8.230 nan 0.000 0.452 285 N N 5.054 123.811 118.700 0.095 0.000 2.640 285 N HA 0.470 5.209 4.740 -0.001 0.000 0.262 285 N C -1.194 174.399 175.510 0.139 0.000 1.174 285 N CA -0.183 52.943 53.050 0.126 0.000 0.791 285 N CB 0.944 39.525 38.487 0.156 0.000 1.279 285 N HN 0.598 nan 8.380 nan 0.000 0.535 286 I N 1.450 122.062 120.570 0.070 0.000 2.312 286 I HA 0.184 4.353 4.170 -0.001 0.000 0.291 286 I C -0.059 176.073 176.117 0.024 0.000 1.031 286 I CA -0.283 61.030 61.300 0.021 0.000 1.293 286 I CB 0.766 38.776 38.000 0.018 0.000 1.403 286 I HN 0.209 nan 8.210 nan 0.000 0.484 287 E N 6.820 127.012 120.200 -0.013 0.000 2.183 287 E HA 0.509 4.859 4.350 -0.001 0.000 0.250 287 E C -0.663 175.904 176.600 -0.055 0.000 0.901 287 E CA -0.473 55.931 56.400 0.008 0.000 0.741 287 E CB 1.872 31.617 29.700 0.075 0.000 1.182 287 E HN 0.607 nan 8.360 nan 0.000 0.425 288 A N 4.098 126.908 122.820 -0.016 0.000 2.312 288 A HA 0.641 4.960 4.320 -0.001 0.000 0.326 288 A C -2.311 175.255 177.584 -0.030 0.000 1.172 288 A CA -1.638 50.383 52.037 -0.028 0.000 0.821 288 A CB 0.384 19.460 19.000 0.127 0.000 1.166 288 A HN 0.221 nan 8.150 nan 0.000 0.493 289 P HA 0.061 nan 4.420 nan 0.000 0.264 289 P C -0.162 177.054 177.300 -0.139 0.000 1.193 289 P CA 0.174 63.185 63.100 -0.149 0.000 0.763 289 P CB 0.597 32.090 31.700 -0.344 0.000 0.810 290 D N 1.431 121.813 120.400 -0.030 0.000 2.378 290 D HA -0.196 4.443 4.640 -0.001 0.000 0.222 290 D C 1.143 177.466 176.300 0.038 0.000 0.980 290 D CA 1.152 55.160 54.000 0.013 0.000 0.907 290 D CB -0.925 39.899 40.800 0.039 0.000 0.899 290 D HN 0.606 nan 8.370 nan 0.000 0.527 291 H N -3.442 115.680 119.070 0.086 0.000 2.547 291 H HA 0.116 4.671 4.556 -0.001 0.000 0.272 291 H C 1.519 176.918 175.328 0.119 0.000 0.989 291 H CA 0.416 56.519 56.048 0.091 0.000 1.214 291 H CB -0.625 29.190 29.762 0.088 0.000 1.389 291 H HN 0.283 nan 8.280 nan 0.000 0.577 292 W N 0.267 121.291 121.300 -0.461 0.000 2.850 292 W HA 0.400 5.060 4.660 -0.001 0.000 0.260 292 W C -0.645 175.762 176.519 -0.186 0.000 1.129 292 W CA -0.119 56.988 57.345 -0.396 0.000 1.587 292 W CB 0.772 29.881 29.460 -0.585 0.000 1.041 292 W HN 0.131 nan 8.180 nan 0.000 0.614 293 L N 1.563 122.783 121.223 -0.006 0.000 2.436 293 L HA 0.516 4.855 4.340 -0.001 0.000 0.268 293 L C -2.519 174.355 176.870 0.006 0.000 0.974 293 L CA -2.403 52.397 54.840 -0.065 0.000 0.826 293 L CB 1.627 43.703 42.059 0.028 0.000 1.291 293 L HN -0.312 nan 8.230 nan 0.000 0.406 294 P HA -0.000 nan 4.420 nan 0.000 0.266 294 P C 0.893 178.214 177.300 0.035 0.000 1.195 294 P CA -0.131 62.976 63.100 0.012 0.000 0.768 294 P CB 0.531 32.230 31.700 -0.002 0.000 0.838 295 L N 3.925 125.168 121.223 0.034 0.000 2.042 295 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 295 L C 1.922 178.820 176.870 0.045 0.000 1.076 295 L CA 2.244 57.108 54.840 0.040 0.000 0.749 295 L CB -0.820 41.258 42.059 0.031 0.000 0.893 295 L HN 0.494 nan 8.230 nan 0.000 0.432 296 E N 0.201 120.421 120.200 0.034 0.000 2.160 296 E HA -0.270 4.079 4.350 -0.001 0.000 0.195 296 E C 2.170 178.801 176.600 0.051 0.000 0.991 296 E CA 1.653 58.072 56.400 0.032 0.000 0.810 296 E CB -0.782 28.926 29.700 0.012 0.000 0.742 296 E HN 0.628 nan 8.360 nan 0.000 0.466 297 I N 0.999 121.608 120.570 0.065 0.000 2.286 297 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 297 I C 2.637 178.891 176.117 0.228 0.000 1.104 297 I CA 0.950 62.326 61.300 0.125 0.000 1.397 297 I CB -0.382 37.682 38.000 0.106 0.000 1.072 297 I HN 0.168 nan 8.210 nan 0.000 0.417 298 C N 0.690 120.086 119.300 0.160 0.000 2.429 298 C HA -0.162 4.297 4.460 -0.001 0.000 0.277 298 C C 2.430 177.488 174.990 0.113 0.000 1.262 298 C CA 0.685 59.784 59.018 0.134 0.000 1.733 298 C CB -1.025 26.772 27.740 0.094 0.000 2.010 298 C HN 0.512 nan 8.230 nan 0.000 0.483 299 D N 0.363 120.818 120.400 0.091 0.000 2.144 299 D HA -0.133 4.506 4.640 -0.001 0.000 0.199 299 D C 2.287 178.639 176.300 0.086 0.000 0.984 299 D CA 1.172 55.215 54.000 0.072 0.000 0.834 299 D CB -0.488 40.342 40.800 0.050 0.000 0.955 299 D HN 0.605 nan 8.370 nan 0.000 0.465 300 Q N -0.274 119.594 119.800 0.112 0.000 2.030 300 Q HA -0.157 4.183 4.340 -0.001 0.000 0.204 300 Q C 2.179 178.298 176.000 0.198 0.000 0.986 300 Q CA 0.822 56.703 55.803 0.131 0.000 0.843 300 Q CB -0.190 28.617 28.738 0.116 0.000 0.904 300 Q HN 0.194 nan 8.270 nan 0.000 0.420 301 L N 1.307 122.696 121.223 0.277 0.000 2.017 301 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 301 L C 1.631 178.554 176.870 0.088 0.000 1.073 301 L CA 1.760 56.721 54.840 0.201 0.000 0.745 301 L CB -0.641 41.407 42.059 -0.018 0.000 0.894 301 L HN 0.164 nan 8.230 nan 0.000 0.432 302 N N -0.818 117.926 118.700 0.073 0.000 2.069 302 N HA -0.196 4.543 4.740 -0.001 0.000 0.191 302 N C 2.068 177.608 175.510 0.050 0.000 1.031 302 N CA 1.611 54.692 53.050 0.052 0.000 0.852 302 N CB -0.590 37.928 38.487 0.050 0.000 1.018 302 N HN 0.389 nan 8.380 nan 0.000 0.423 303 S N 0.264 115.999 115.700 0.058 0.000 2.383 303 S HA -0.073 4.397 4.470 -0.001 0.000 0.227 303 S C 2.042 176.669 174.600 0.045 0.000 1.026 303 S CA 1.449 59.676 58.200 0.045 0.000 0.981 303 S CB -0.229 62.997 63.200 0.043 0.000 0.818 303 S HN 0.572 nan 8.310 nan 0.000 0.472 304 S N 0.735 116.475 115.700 0.065 0.000 2.428 304 S HA 0.053 4.522 4.470 -0.001 0.000 0.230 304 S C 1.633 176.259 174.600 0.044 0.000 1.014 304 S CA 0.476 58.714 58.200 0.063 0.000 0.957 304 S CB -0.364 62.899 63.200 0.105 0.000 0.784 304 S HN 0.343 nan 8.310 nan 0.000 0.499 305 L N 1.444 122.691 121.223 0.041 0.000 2.313 305 L HA 0.319 4.658 4.340 -0.001 0.000 0.214 305 L C 0.595 177.477 176.870 0.021 0.000 1.119 305 L CA 0.311 55.167 54.840 0.027 0.000 0.809 305 L CB -0.893 41.182 42.059 0.027 0.000 0.933 305 L HN 0.328 nan 8.230 nan 0.000 0.449 306 I N 0.593 121.175 120.570 0.019 0.000 2.668 306 I HA 0.132 4.301 4.170 -0.001 0.000 0.285 306 I C 1.672 177.793 176.117 0.006 0.000 1.168 306 I CA 1.041 62.347 61.300 0.010 0.000 1.424 306 I CB -0.547 37.459 38.000 0.009 0.000 1.377 306 I HN 0.484 nan 8.210 nan 0.000 0.560 307 G N 4.846 113.649 108.800 0.004 0.000 2.234 307 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.260 307 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.260 307 G C 0.547 175.443 174.900 -0.008 0.000 0.987 307 G CA 0.367 45.469 45.100 0.003 0.000 0.625 307 G HN 0.580 nan 8.290 nan 0.000 0.532 308 S N 0.802 116.495 115.700 -0.011 0.000 2.585 308 S HA 0.448 4.917 4.470 -0.001 0.000 0.273 308 S C 0.600 175.180 174.600 -0.034 0.000 1.339 308 S CA -0.276 57.900 58.200 -0.040 0.000 1.028 308 S CB 1.021 64.204 63.200 -0.029 0.000 0.906 308 S HN 0.471 nan 8.310 nan 0.000 0.528 309 K N 1.163 121.479 120.400 -0.140 0.000 2.401 309 K HA 0.071 4.390 4.320 -0.001 0.000 0.278 309 K C -0.432 176.221 176.600 0.088 0.000 1.018 309 K CA 0.015 56.214 56.287 -0.148 0.000 0.981 309 K CB 0.165 32.253 32.500 -0.686 0.000 0.933 309 K HN 0.459 nan 8.250 nan 0.000 0.477 310 F N 3.355 123.381 119.950 0.128 0.000 2.662 310 F HA 0.016 4.543 4.527 -0.001 0.000 0.343 310 F C 0.028 175.950 175.800 0.203 0.000 1.302 310 F CA 0.486 58.519 58.000 0.056 0.000 1.142 310 F CB -0.206 38.717 39.000 -0.129 0.000 1.524 310 F HN 0.258 nan 8.300 nan 0.000 0.668 311 S N 6.092 121.739 115.700 -0.089 0.000 2.566 311 S HA 0.415 4.884 4.470 -0.001 0.000 0.273 311 S C -2.009 172.516 174.600 -0.125 0.000 1.157 311 S CA -1.207 56.959 58.200 -0.056 0.000 0.938 311 S CB 1.804 64.978 63.200 -0.042 0.000 1.087 311 S HN 0.235 nan 8.310 nan 0.000 0.474 312 P HA 0.032 nan 4.420 nan 0.000 0.230 312 P C 1.202 178.473 177.300 -0.049 0.000 1.158 312 P CA 0.363 63.420 63.100 -0.072 0.000 0.769 312 P CB 0.049 31.738 31.700 -0.018 0.000 0.807 313 I N 0.806 121.347 120.570 -0.048 0.000 2.364 313 I HA -0.030 4.139 4.170 -0.001 0.000 0.241 313 I C 1.420 177.506 176.117 -0.053 0.000 1.082 313 I CA 0.937 62.213 61.300 -0.039 0.000 1.401 313 I CB -1.596 36.385 38.000 -0.033 0.000 1.126 313 I HN 0.017 nan 8.210 nan 0.000 0.429 314 E N 0.846 120.995 120.200 -0.084 0.000 2.773 314 E HA 0.019 4.369 4.350 -0.001 0.000 0.302 314 E C 0.753 177.312 176.600 -0.067 0.000 1.574 314 E CA 0.100 56.448 56.400 -0.087 0.000 1.775 314 E CB -0.021 29.594 29.700 -0.142 0.000 1.413 314 E HN 0.286 nan 8.360 nan 0.000 0.471 315 T N -1.731 112.794 114.554 -0.049 0.000 3.123 315 T HA -0.049 4.300 4.350 -0.001 0.000 0.266 315 T C 1.543 176.235 174.700 -0.012 0.000 0.873 315 T CA 0.316 62.391 62.100 -0.041 0.000 0.854 315 T CB 0.383 69.204 68.868 -0.077 0.000 1.254 315 T HN 0.210 nan 8.240 nan 0.000 0.570 316 T N 0.608 115.160 114.554 -0.003 0.000 3.023 316 T HA 0.349 4.699 4.350 -0.001 0.000 0.266 316 T C 0.558 175.291 174.700 0.055 0.000 1.093 316 T CA 1.263 63.380 62.100 0.028 0.000 1.129 316 T CB -0.042 68.838 68.868 0.020 0.000 0.899 316 T HN 0.245 nan 8.240 nan 0.000 0.491 331 E N 0.681 120.891 120.200 0.017 0.000 2.072 331 E HA -0.054 4.295 4.350 -0.001 0.000 0.190 331 E C 2.006 178.581 176.600 -0.042 0.000 0.982 331 E CA 0.702 57.099 56.400 -0.005 0.000 0.803 331 E CB 0.123 29.812 29.700 -0.019 0.000 0.755 331 E HN 0.293 nan 8.360 nan 0.000 0.453 332 L N -0.478 120.718 121.223 -0.046 0.000 2.093 332 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 332 L C 2.440 179.306 176.870 -0.007 0.000 1.085 332 L CA 1.185 55.975 54.840 -0.084 0.000 0.755 332 L CB -0.456 41.546 42.059 -0.096 0.000 0.904 332 L HN 0.253 nan 8.230 nan 0.000 0.435 333 H N -1.199 117.856 119.070 -0.025 0.000 2.389 333 H HA -0.160 4.395 4.556 -0.001 0.000 0.299 333 H C 2.600 177.987 175.328 0.097 0.000 1.081 333 H CA 1.564 57.624 56.048 0.020 0.000 1.345 333 H CB 0.341 30.091 29.762 -0.020 0.000 1.393 333 H HN 0.151 nan 8.280 nan 0.000 0.520 334 S N -0.156 115.662 115.700 0.197 0.000 2.383 334 S HA -0.127 4.342 4.470 -0.001 0.000 0.227 334 S C 1.888 176.570 174.600 0.137 0.000 1.026 334 S CA 1.283 59.572 58.200 0.149 0.000 0.981 334 S CB 0.002 63.260 63.200 0.097 0.000 0.818 334 S HN 0.373 nan 8.310 nan 0.000 0.472 335 K N 0.051 120.473 120.400 0.036 0.000 2.062 335 K HA -0.063 4.256 4.320 -0.001 0.000 0.205 335 K C 1.983 178.656 176.600 0.122 0.000 1.051 335 K CA 1.166 57.408 56.287 -0.075 0.000 0.941 335 K CB -0.366 31.720 32.500 -0.689 0.000 0.719 335 K HN 0.558 nan 8.250 nan 0.000 0.440 336 W N 2.763 124.028 121.300 -0.058 0.000 2.335 336 W HA -0.242 4.417 4.660 -0.001 0.000 0.311 336 W C 1.198 177.747 176.519 0.049 0.000 1.213 336 W CA 1.614 58.949 57.345 -0.015 0.000 1.274 336 W CB -0.292 29.102 29.460 -0.111 0.000 1.148 336 W HN 0.135 nan 8.180 nan 0.000 0.498 337 N N 0.824 119.682 118.700 0.263 0.000 2.120 337 N HA -0.192 4.547 4.740 -0.001 0.000 0.188 337 N C 1.765 177.311 175.510 0.060 0.000 1.024 337 N CA 2.211 55.356 53.050 0.158 0.000 0.852 337 N CB -1.003 37.608 38.487 0.206 0.000 1.003 337 N HN 0.277 nan 8.380 nan 0.000 0.424 338 I N 0.421 121.059 120.570 0.114 0.000 2.208 338 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 338 I C 2.180 178.322 176.117 0.042 0.000 1.097 338 I CA 0.697 62.061 61.300 0.107 0.000 1.363 338 I CB -0.204 37.932 38.000 0.228 0.000 1.051 338 I HN 0.071 nan 8.210 nan 0.000 0.413 339 L N 0.475 121.748 121.223 0.084 0.000 2.027 339 L HA -0.196 4.144 4.340 -0.001 0.000 0.206 339 L C 2.542 179.313 176.870 -0.165 0.000 1.074 339 L CA 1.835 56.691 54.840 0.027 0.000 0.745 339 L CB -0.712 41.396 42.059 0.081 0.000 0.898 339 L HN 0.291 nan 8.230 nan 0.000 0.433 340 C N -0.159 118.966 119.300 -0.293 0.000 2.413 340 C HA -0.119 4.341 4.460 -0.001 0.000 0.277 340 C C 2.631 177.508 174.990 -0.188 0.000 1.265 340 C CA 0.659 59.498 59.018 -0.300 0.000 1.752 340 C CB -0.924 26.613 27.740 -0.339 0.000 1.998 340 C HN 0.552 nan 8.230 nan 0.000 0.489 341 E N 0.933 121.042 120.200 -0.150 0.000 2.106 341 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 341 E C 2.248 178.718 176.600 -0.216 0.000 0.984 341 E CA 0.877 57.196 56.400 -0.135 0.000 0.806 341 E CB -0.342 29.308 29.700 -0.083 0.000 0.750 341 E HN 0.580 nan 8.360 nan 0.000 0.458 342 K N 0.565 120.753 120.400 -0.352 0.000 2.057 342 K HA -0.026 4.293 4.320 -0.001 0.000 0.206 342 K C 2.352 178.631 176.600 -0.535 0.000 1.050 342 K CA 0.590 56.475 56.287 -0.670 0.000 0.935 342 K CB -0.369 31.259 32.500 -1.454 0.000 0.715 342 K HN 0.187 nan 8.250 nan 0.000 0.439 343 I N 1.308 121.679 120.570 -0.332 0.000 2.226 343 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 343 I C 2.618 178.655 176.117 -0.134 0.000 1.100 343 I CA 1.180 62.400 61.300 -0.134 0.000 1.374 343 I CB -0.251 37.702 38.000 -0.079 0.000 1.057 343 I HN 0.151 nan 8.210 nan 0.000 0.413 344 K N 1.246 121.559 120.400 -0.145 0.000 2.074 344 K HA -0.198 4.121 4.320 -0.001 0.000 0.209 344 K C 2.039 178.594 176.600 -0.075 0.000 1.048 344 K CA 1.768 57.986 56.287 -0.115 0.000 0.926 344 K CB -0.450 31.995 32.500 -0.091 0.000 0.713 344 K HN 0.420 nan 8.250 nan 0.000 0.444 345 G N 1.275 110.024 108.800 -0.085 0.000 2.559 345 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.216 345 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.216 345 G C 1.308 176.257 174.900 0.081 0.000 1.126 345 G CA 0.744 45.825 45.100 -0.032 0.000 0.778 345 G HN 0.567 nan 8.290 nan 0.000 0.543 346 I N -3.087 117.542 120.570 0.098 0.000 3.956 346 I HA 0.471 4.640 4.170 -0.001 0.000 0.333 346 I C 0.837 177.090 176.117 0.227 0.000 1.302 346 I CA -0.280 61.199 61.300 0.299 0.000 1.122 346 I CB 0.135 38.289 38.000 0.255 0.000 1.013 346 I HN -0.071 nan 8.210 nan 0.000 0.405 347 M N 0.000 119.596 119.600 -0.006 0.000 2.572 347 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 347 M CA 0.000 55.112 55.300 -0.314 0.000 0.988 347 M CB 0.000 32.216 32.600 -0.640 0.000 1.302 347 M HN 0.000 nan 8.290 nan 0.000 0.411