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 2ixu_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKKNDLFVDV SSHNGYDITG ILEQMGTTNT IIKISESTTY LNPCLSAQVE DATA SEQUENCE QSNPIGFYHF ARFGGDVAEA EREAQFFLDN VPMQVKYLVL DYEDDPSGDA DATA SEQUENCE QANTNACLRF MQMIADAGYK PIYYSYKPFT HDNVDYQQIL AQFPNSLWIA DATA SEQUENCE GYGLNDGTAN FEYFPSMDGI RWWQYSSNPF DKNIVLLDDE EDDKPKTAGT DATA SEQUENCE WKQDSKGWWF RRNNGSFPYN KWEKIGGVWY YFDSKGYCLT SEWLKDNEKW DATA SEQUENCE YYLKDNGAMA TGWVLVGSEW YYMDDSGAMV TGWVKYKNNW YYMTNERGNM DATA SEQUENCE VSNEFIKSGK GWYFMNTNGE LADNPSFTKE PDGLITVA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.207 176.094 0.189 0.000 1.182 2 V CA 0.000 62.394 62.300 0.157 0.000 1.235 2 V CB 0.000 31.911 31.823 0.147 0.000 1.184 3 K N 0.355 120.857 120.400 0.170 0.000 2.352 3 K HA 0.591 4.911 4.320 -0.000 0.000 0.240 3 K C -0.655 176.062 176.600 0.195 0.000 1.017 3 K CA -1.027 55.361 56.287 0.170 0.000 0.851 3 K CB 1.828 34.400 32.500 0.120 0.000 1.261 3 K HN 0.879 nan 8.250 nan 0.000 0.451 4 K N 2.074 122.590 120.400 0.192 0.000 2.548 4 K HA -0.159 4.161 4.320 -0.000 0.000 0.277 4 K C 0.145 176.864 176.600 0.198 0.000 1.001 4 K CA 0.835 57.247 56.287 0.207 0.000 1.102 4 K CB -0.047 32.563 32.500 0.184 0.000 0.848 4 K HN 0.575 nan 8.250 nan 0.000 0.487 5 N N 0.679 119.508 118.700 0.214 0.000 2.936 5 N HA -0.190 4.550 4.740 -0.000 0.000 0.236 5 N C -0.562 175.043 175.510 0.159 0.000 0.930 5 N CA 1.102 54.260 53.050 0.181 0.000 0.966 5 N CB -0.816 37.778 38.487 0.177 0.000 1.090 5 N HN 0.638 nan 8.380 nan 0.000 0.592 6 D N 0.937 121.438 120.400 0.169 0.000 2.361 6 D HA 0.379 5.019 4.640 -0.000 0.000 0.239 6 D C 0.844 177.229 176.300 0.142 0.000 1.200 6 D CA 0.238 54.326 54.000 0.146 0.000 0.915 6 D CB 0.786 41.676 40.800 0.150 0.000 1.170 6 D HN 0.128 nan 8.370 nan 0.000 0.444 7 L N 0.907 122.199 121.223 0.116 0.000 2.333 7 L HA 0.623 4.963 4.340 -0.000 0.000 0.269 7 L C -0.452 176.488 176.870 0.116 0.000 1.010 7 L CA -1.036 53.843 54.840 0.065 0.000 0.818 7 L CB 1.218 43.321 42.059 0.074 0.000 1.306 7 L HN 0.348 nan 8.230 nan 0.000 0.430 8 F N -0.437 119.458 119.950 -0.092 0.000 2.668 8 F HA 0.801 5.328 4.527 -0.000 0.000 0.309 8 F C -1.465 174.271 175.800 -0.107 0.000 1.117 8 F CA -1.067 56.840 58.000 -0.155 0.000 0.951 8 F CB 1.063 39.868 39.000 -0.324 0.000 1.323 8 F HN 0.041 nan 8.300 nan 0.000 0.451 9 V N 1.494 121.517 119.914 0.183 0.000 2.630 9 V HA 0.530 4.650 4.120 -0.000 0.000 0.305 9 V C -1.133 175.099 176.094 0.230 0.000 1.046 9 V CA -0.486 61.893 62.300 0.132 0.000 0.934 9 V CB 1.967 33.815 31.823 0.042 0.000 1.003 9 V HN 0.915 nan 8.190 nan 0.000 0.451 10 D N 2.060 122.599 120.400 0.232 0.000 2.498 10 D HA 0.660 5.300 4.640 -0.000 0.000 0.247 10 D C -0.658 175.777 176.300 0.225 0.000 1.070 10 D CA -0.595 53.581 54.000 0.293 0.000 0.842 10 D CB 2.215 43.284 40.800 0.448 0.000 1.361 10 D HN 0.542 nan 8.370 nan 0.000 0.484 11 V N -0.326 119.739 119.914 0.252 0.000 3.130 11 V HA 0.954 5.074 4.120 -0.000 0.000 0.310 11 V C -0.299 175.917 176.094 0.203 0.000 1.158 11 V CA -0.368 62.033 62.300 0.168 0.000 1.029 11 V CB 1.213 33.071 31.823 0.059 0.000 1.057 11 V HN 1.018 nan 8.190 nan 0.000 0.436 12 S N -0.151 115.625 115.700 0.126 0.000 2.880 12 S HA 0.475 4.945 4.470 -0.000 0.000 0.308 12 S C 1.162 175.779 174.600 0.029 0.000 1.195 12 S CA 0.155 58.401 58.200 0.078 0.000 0.866 12 S CB 0.785 64.062 63.200 0.128 0.000 1.254 12 S HN 2.280 nan 8.310 nan 0.000 0.571 13 S N 0.131 115.844 115.700 0.021 0.000 2.440 13 S HA -0.225 4.245 4.470 -0.000 0.000 0.238 13 S C 1.615 176.244 174.600 0.047 0.000 1.010 13 S CA 1.771 59.956 58.200 -0.026 0.000 0.972 13 S CB -1.068 62.145 63.200 0.022 0.000 0.774 13 S HN 0.817 nan 8.310 nan 0.000 0.501 14 H N 2.693 121.742 119.070 -0.035 0.000 2.489 14 H HA 0.085 4.641 4.556 -0.000 0.000 0.295 14 H C 1.384 176.699 175.328 -0.021 0.000 1.082 14 H CA 1.463 57.495 56.048 -0.026 0.000 1.295 14 H CB -0.457 29.292 29.762 -0.022 0.000 1.380 14 H HN 0.542 nan 8.280 nan 0.000 0.548 15 N N -0.136 118.573 118.700 0.016 0.000 2.280 15 N HA 0.121 4.861 4.740 -0.000 0.000 0.192 15 N C 0.750 176.226 175.510 -0.057 0.000 1.109 15 N CA 0.729 53.743 53.050 -0.060 0.000 0.855 15 N CB 1.103 39.550 38.487 -0.066 0.000 0.974 15 N HN 0.426 nan 8.380 nan 0.000 0.482 16 G N 1.027 109.784 108.800 -0.071 0.000 2.760 16 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.246 16 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.246 16 G C -0.258 174.537 174.900 -0.174 0.000 1.359 16 G CA -0.426 44.629 45.100 -0.076 0.000 0.861 16 G HN 0.274 nan 8.290 nan 0.000 0.541 17 Y N 0.641 120.944 120.300 0.006 0.000 2.490 17 Y HA 0.399 4.949 4.550 -0.000 0.000 0.281 17 Y C 1.251 177.148 175.900 -0.006 0.000 1.174 17 Y CA 0.850 58.951 58.100 0.003 0.000 1.295 17 Y CB 0.655 39.116 38.460 0.003 0.000 1.062 17 Y HN 0.549 nan 8.280 nan 0.000 0.522 18 D N 0.507 120.962 120.400 0.092 0.000 2.476 18 D HA 0.223 4.863 4.640 -0.000 0.000 0.251 18 D C -0.050 176.239 176.300 -0.018 0.000 1.291 18 D CA -0.430 53.594 54.000 0.039 0.000 0.939 18 D CB 0.547 41.373 40.800 0.043 0.000 1.221 18 D HN 0.263 nan 8.370 nan 0.000 0.567 19 I N 1.092 121.637 120.570 -0.042 0.000 3.927 19 I HA 0.227 4.397 4.170 -0.000 0.000 0.332 19 I C 1.269 177.318 176.117 -0.113 0.000 1.485 19 I CA -0.324 60.917 61.300 -0.098 0.000 1.131 19 I CB 0.325 38.261 38.000 -0.106 0.000 1.092 19 I HN 0.219 nan 8.210 nan 0.000 0.410 20 T N -1.207 113.305 114.554 -0.071 0.000 2.746 20 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 20 T C 1.972 176.621 174.700 -0.085 0.000 1.039 20 T CA 1.389 63.451 62.100 -0.063 0.000 1.142 20 T CB -1.025 67.823 68.868 -0.033 0.000 0.866 20 T HN 0.453 nan 8.240 nan 0.000 0.444 21 G N 3.007 111.754 108.800 -0.088 0.000 2.480 21 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 21 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 21 G C 1.621 176.425 174.900 -0.159 0.000 1.200 21 G CA 1.197 46.242 45.100 -0.091 0.000 0.782 21 G HN 0.769 nan 8.290 nan 0.000 0.554 22 I N -1.010 119.375 120.570 -0.308 0.000 2.423 22 I HA -0.057 4.113 4.170 -0.000 0.000 0.254 22 I C 2.425 178.232 176.117 -0.517 0.000 1.151 22 I CA 1.126 62.022 61.300 -0.673 0.000 1.421 22 I CB -0.369 36.811 38.000 -1.366 0.000 1.079 22 I HN 0.136 nan 8.210 nan 0.000 0.431 23 L N 1.000 122.046 121.223 -0.295 0.000 2.109 23 L HA -0.102 4.237 4.340 -0.000 0.000 0.207 23 L C 2.647 179.470 176.870 -0.078 0.000 1.086 23 L CA 1.330 56.073 54.840 -0.162 0.000 0.760 23 L CB -0.583 41.412 42.059 -0.106 0.000 0.910 23 L HN 0.264 nan 8.230 nan 0.000 0.437 24 E N -0.075 120.084 120.200 -0.067 0.000 2.047 24 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 24 E C 2.254 178.862 176.600 0.013 0.000 0.987 24 E CA 1.070 57.457 56.400 -0.021 0.000 0.799 24 E CB -0.061 29.628 29.700 -0.019 0.000 0.752 24 E HN 0.511 nan 8.360 nan 0.000 0.449 25 Q N -0.027 119.789 119.800 0.027 0.000 2.096 25 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 25 Q C 2.132 178.221 176.000 0.148 0.000 0.982 25 Q CA 1.500 57.367 55.803 0.106 0.000 0.850 25 Q CB -0.148 28.713 28.738 0.206 0.000 0.901 25 Q HN 0.198 nan 8.270 nan 0.000 0.422 26 M N -0.751 118.950 119.600 0.168 0.000 2.254 26 M HA 0.067 4.546 4.480 -0.000 0.000 0.265 26 M C 0.927 177.288 176.300 0.101 0.000 1.066 26 M CA 1.749 57.163 55.300 0.191 0.000 1.123 26 M CB 0.080 32.805 32.600 0.207 0.000 1.388 26 M HN 0.317 nan 8.290 nan 0.000 0.425 27 G N 0.111 108.947 108.800 0.060 0.000 2.160 27 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 27 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 27 G C 0.287 175.210 174.900 0.039 0.000 1.022 27 G CA 0.487 45.614 45.100 0.044 0.000 0.741 27 G HN 0.751 nan 8.290 nan 0.000 0.508 28 T N -1.852 112.721 114.554 0.032 0.000 2.868 28 T HA 0.644 4.994 4.350 -0.000 0.000 0.306 28 T C 1.254 175.958 174.700 0.007 0.000 1.224 28 T CA 1.065 63.181 62.100 0.028 0.000 1.012 28 T CB 1.353 70.251 68.868 0.049 0.000 1.221 28 T HN 0.909 nan 8.240 nan 0.000 0.499 29 T N 0.184 114.740 114.554 0.004 0.000 3.086 29 T HA 0.245 4.595 4.350 -0.000 0.000 0.250 29 T C 0.494 175.185 174.700 -0.016 0.000 1.074 29 T CA -0.314 61.779 62.100 -0.011 0.000 0.988 29 T CB -0.301 68.561 68.868 -0.010 0.000 0.988 29 T HN 0.492 nan 8.240 nan 0.000 0.530 30 N N 4.026 122.725 118.700 -0.002 0.000 2.440 30 N HA 0.207 4.947 4.740 -0.000 0.000 0.265 30 N C 0.102 175.600 175.510 -0.020 0.000 1.239 30 N CA 0.504 53.539 53.050 -0.025 0.000 0.909 30 N CB 1.033 39.525 38.487 0.008 0.000 1.066 30 N HN 0.711 nan 8.380 nan 0.000 0.474 31 T N -1.195 113.296 114.554 -0.105 0.000 2.896 31 T HA 0.689 5.039 4.350 -0.000 0.000 0.297 31 T C -0.138 174.427 174.700 -0.225 0.000 1.108 31 T CA -0.861 61.191 62.100 -0.080 0.000 1.004 31 T CB 1.274 70.117 68.868 -0.042 0.000 1.159 31 T HN 0.232 nan 8.240 nan 0.000 0.499 32 I N 1.862 122.364 120.570 -0.114 0.000 2.418 32 I HA 0.457 4.627 4.170 -0.000 0.000 0.287 32 I C -0.774 175.465 176.117 0.203 0.000 1.008 32 I CA -1.032 60.218 61.300 -0.084 0.000 1.104 32 I CB 1.622 39.533 38.000 -0.148 0.000 1.264 32 I HN 0.559 nan 8.210 nan 0.000 0.438 33 I N 5.606 126.297 120.570 0.202 0.000 2.493 33 I HA 0.303 4.473 4.170 -0.000 0.000 0.298 33 I C 0.169 176.404 176.117 0.196 0.000 0.998 33 I CA -0.855 60.608 61.300 0.270 0.000 1.137 33 I CB 1.879 40.049 38.000 0.282 0.000 1.310 33 I HN 0.479 nan 8.210 nan 0.000 0.445 34 K N 5.011 125.306 120.400 -0.174 0.000 2.379 34 K HA 0.267 4.587 4.320 -0.000 0.000 0.284 34 K C 0.265 176.755 176.600 -0.182 0.000 1.044 34 K CA 0.122 55.982 56.287 -0.712 0.000 0.974 34 K CB 0.711 32.854 32.500 -0.595 0.000 0.962 34 K HN 0.603 nan 8.250 nan 0.000 0.474 35 I N 1.672 122.195 120.570 -0.079 0.000 2.685 35 I HA -0.052 4.117 4.170 -0.000 0.000 0.251 35 I C 0.448 176.582 176.117 0.028 0.000 1.102 35 I CA 0.265 61.587 61.300 0.036 0.000 1.442 35 I CB 0.371 38.512 38.000 0.235 0.000 1.194 35 I HN 0.724 nan 8.210 nan 0.000 0.448 36 S N -0.445 115.298 115.700 0.073 0.000 2.656 36 S HA 0.600 5.070 4.470 -0.000 0.000 0.273 36 S C -0.907 173.726 174.600 0.054 0.000 1.168 36 S CA -0.755 57.579 58.200 0.224 0.000 0.817 36 S CB 2.949 66.357 63.200 0.347 0.000 1.146 36 S HN 0.211 nan 8.310 nan 0.000 0.475 37 E N 0.011 120.353 120.200 0.236 0.000 2.352 37 E HA 0.524 4.874 4.350 -0.000 0.000 0.280 37 E C -0.129 176.606 176.600 0.225 0.000 0.930 37 E CA 0.029 56.409 56.400 -0.034 0.000 0.765 37 E CB 1.887 31.573 29.700 -0.022 0.000 1.219 37 E HN 1.054 nan 8.360 nan 0.000 0.434 38 S N 1.864 117.693 115.700 0.214 0.000 3.949 38 S HA -0.311 4.159 4.470 -0.000 0.000 0.626 38 S C 0.849 175.644 174.600 0.326 0.000 2.168 38 S CA 2.349 60.712 58.200 0.273 0.000 4.124 38 S CB -1.610 61.667 63.200 0.128 0.000 0.220 38 S HN 1.156 nan 8.310 nan 0.000 0.750 39 T N -2.012 112.528 114.554 -0.023 0.000 3.058 39 T HA 0.454 4.804 4.350 -0.000 0.000 0.278 39 T C 0.924 174.878 174.700 -1.244 0.000 0.974 39 T CA 1.040 62.849 62.100 -0.484 0.000 0.893 39 T CB 0.291 69.043 68.868 -0.193 0.000 1.138 39 T HN 1.308 nan 8.240 nan 0.000 0.529 40 T N -2.136 112.032 114.554 -0.643 0.000 3.041 40 T HA 0.317 4.667 4.350 -0.000 0.000 0.276 40 T C -0.233 174.486 174.700 0.031 0.000 0.948 40 T CA -0.473 61.402 62.100 -0.376 0.000 0.885 40 T CB -0.276 68.519 68.868 -0.122 0.000 1.175 40 T HN 0.386 nan 8.240 nan 0.000 0.529 41 Y N 1.730 122.097 120.300 0.112 0.000 2.360 41 Y HA 0.721 5.271 4.550 0.000 0.000 0.337 41 Y C -1.323 174.767 175.900 0.316 0.000 1.039 41 Y CA -1.550 56.658 58.100 0.180 0.000 1.109 41 Y CB 1.061 39.566 38.460 0.074 0.000 1.201 41 Y HN 0.129 nan 8.280 nan 0.000 0.458 42 L N 5.574 126.478 121.223 -0.532 0.000 2.386 42 L HA 0.317 4.657 4.340 -0.000 0.000 0.271 42 L C -0.660 175.755 176.870 -0.758 0.000 0.993 42 L CA -1.216 53.380 54.840 -0.406 0.000 0.819 42 L CB 1.732 43.695 42.059 -0.160 0.000 1.294 42 L HN 0.679 nan 8.230 nan 0.000 0.414 43 N N 5.042 123.523 118.700 -0.366 0.000 2.429 43 N HA 0.048 4.788 4.740 -0.000 0.000 0.271 43 N C -1.592 173.813 175.510 -0.176 0.000 1.272 43 N CA -1.258 51.682 53.050 -0.183 0.000 0.921 43 N CB 0.847 39.307 38.487 -0.044 0.000 1.128 43 N HN 0.328 nan 8.380 nan 0.000 0.481 44 P HA 0.016 nan 4.420 nan 0.000 0.233 44 P C 0.379 177.640 177.300 -0.065 0.000 1.167 44 P CA 0.516 63.581 63.100 -0.058 0.000 0.770 44 P CB 0.071 31.796 31.700 0.042 0.000 0.837 45 C N -1.013 118.132 119.300 -0.257 0.000 2.697 45 C HA 0.149 4.608 4.460 -0.000 0.000 0.267 45 C C 2.505 177.421 174.990 -0.123 0.000 1.278 45 C CA -0.381 58.401 59.018 -0.393 0.000 1.708 45 C CB -1.977 25.423 27.740 -0.566 0.000 1.860 45 C HN 0.161 nan 8.230 nan 0.000 0.589 46 L N 3.059 124.240 121.223 -0.070 0.000 1.997 46 L HA -0.222 4.118 4.340 -0.000 0.000 0.216 46 L C 2.718 179.601 176.870 0.021 0.000 1.074 46 L CA 2.939 57.769 54.840 -0.017 0.000 0.763 46 L CB -0.924 41.105 42.059 -0.050 0.000 0.890 46 L HN 0.431 nan 8.230 nan 0.000 0.434 47 S N -0.757 114.956 115.700 0.021 0.000 2.368 47 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 47 S C 2.112 176.747 174.600 0.058 0.000 1.029 47 S CA 0.870 59.093 58.200 0.039 0.000 0.988 47 S CB -1.114 62.105 63.200 0.030 0.000 0.838 47 S HN 0.572 nan 8.310 nan 0.000 0.462 48 A N 1.730 124.596 122.820 0.077 0.000 1.902 48 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 48 A C 2.359 179.975 177.584 0.053 0.000 1.181 48 A CA 1.551 53.639 52.037 0.085 0.000 0.623 48 A CB -0.835 18.260 19.000 0.158 0.000 0.818 48 A HN 0.666 nan 8.150 nan 0.000 0.443 49 Q N -0.573 119.248 119.800 0.035 0.000 2.079 49 Q HA -0.099 4.240 4.340 -0.000 0.000 0.200 49 Q C 2.170 178.203 176.000 0.054 0.000 0.974 49 Q CA 1.544 57.364 55.803 0.028 0.000 0.840 49 Q CB -0.377 28.372 28.738 0.018 0.000 0.898 49 Q HN 0.476 nan 8.270 nan 0.000 0.430 50 V N 1.322 121.292 119.914 0.092 0.000 2.233 50 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 50 V C 2.342 178.479 176.094 0.071 0.000 1.050 50 V CA 1.885 64.256 62.300 0.119 0.000 1.010 50 V CB -0.579 31.341 31.823 0.163 0.000 0.637 50 V HN 0.389 nan 8.190 nan 0.000 0.444 51 E N 0.216 120.451 120.200 0.059 0.000 2.114 51 E HA -0.283 4.067 4.350 -0.000 0.000 0.199 51 E C 2.124 178.741 176.600 0.029 0.000 1.008 51 E CA 1.831 58.256 56.400 0.042 0.000 0.810 51 E CB -0.179 29.546 29.700 0.041 0.000 0.739 51 E HN 0.727 nan 8.360 nan 0.000 0.456 52 Q N -0.068 119.747 119.800 0.024 0.000 2.365 52 Q HA 0.041 4.381 4.340 -0.000 0.000 0.203 52 Q C 0.562 176.561 176.000 -0.002 0.000 0.929 52 Q CA 0.130 55.938 55.803 0.009 0.000 0.948 52 Q CB 0.474 29.214 28.738 0.003 0.000 1.043 52 Q HN 0.144 nan 8.270 nan 0.000 0.505 53 S N -0.877 114.825 115.700 0.004 0.000 2.840 53 S HA 0.427 4.897 4.470 -0.000 0.000 0.307 53 S C -1.061 173.533 174.600 -0.009 0.000 1.180 53 S CA -1.056 57.139 58.200 -0.009 0.000 0.846 53 S CB 1.121 64.309 63.200 -0.019 0.000 1.233 53 S HN 0.101 nan 8.310 nan 0.000 0.548 54 N N 1.758 120.442 118.700 -0.027 0.000 2.804 54 N HA 0.468 5.208 4.740 -0.000 0.000 0.251 54 N C -3.047 172.413 175.510 -0.084 0.000 1.250 54 N CA -1.763 51.266 53.050 -0.035 0.000 0.820 54 N CB 1.373 39.846 38.487 -0.024 0.000 1.156 54 N HN 0.340 nan 8.380 nan 0.000 0.512 55 P HA 0.076 nan 4.420 nan 0.000 0.268 55 P C 0.568 177.710 177.300 -0.264 0.000 1.204 55 P CA 0.005 62.947 63.100 -0.262 0.000 0.768 55 P CB 0.777 32.217 31.700 -0.433 0.000 0.842 56 I N -0.532 119.844 120.570 -0.323 0.000 4.082 56 I HA 0.532 4.702 4.170 -0.000 0.000 0.337 56 I C 0.616 176.632 176.117 -0.168 0.000 1.352 56 I CA -0.149 61.023 61.300 -0.214 0.000 1.097 56 I CB 0.456 38.295 38.000 -0.269 0.000 1.048 56 I HN 0.347 nan 8.210 nan 0.000 0.393 57 G N 0.571 109.133 108.800 -0.396 0.000 2.506 57 G HA2 0.583 4.543 3.960 -0.000 0.000 0.292 57 G HA3 0.583 4.543 3.960 -0.000 0.000 0.292 57 G C -1.859 172.719 174.900 -0.536 0.000 1.425 57 G CA -0.588 44.369 45.100 -0.238 0.000 0.788 57 G HN 0.047 nan 8.290 nan 0.000 0.490 58 F N -0.539 119.577 119.950 0.278 0.000 2.613 58 F HA 0.731 5.258 4.527 -0.001 0.000 0.314 58 F C -0.363 175.815 175.800 0.630 0.000 1.075 58 F CA -0.866 57.350 58.000 0.360 0.000 0.945 58 F CB 2.547 41.714 39.000 0.277 0.000 1.310 58 F HN 0.733 nan 8.300 nan 0.000 0.467 59 Y N -0.677 119.986 120.300 0.604 0.000 2.605 59 Y HA 0.762 5.312 4.550 -0.000 0.000 0.343 59 Y C -1.651 174.224 175.900 -0.040 0.000 1.036 59 Y CA -1.361 56.947 58.100 0.346 0.000 1.065 59 Y CB 1.463 40.090 38.460 0.279 0.000 1.288 59 Y HN 0.682 nan 8.280 nan 0.000 0.481 60 H N 2.144 121.060 119.070 -0.255 0.000 2.529 60 H HA 0.427 4.983 4.556 -0.000 0.000 0.348 60 H C -2.102 173.221 175.328 -0.009 0.000 1.079 60 H CA -1.241 54.543 56.048 -0.440 0.000 1.198 60 H CB 1.297 30.518 29.762 -0.902 0.000 1.521 60 H HN 0.745 nan 8.280 nan 0.000 0.514 61 F N 4.653 124.305 119.950 -0.497 0.000 2.413 61 F HA 0.504 5.030 4.527 -0.000 0.000 0.359 61 F C 0.055 175.629 175.800 -0.377 0.000 1.122 61 F CA -0.510 57.316 58.000 -0.289 0.000 1.160 61 F CB 0.119 38.995 39.000 -0.207 0.000 1.146 61 F HN 0.757 nan 8.300 nan 0.000 0.514 62 A N 6.577 129.075 122.820 -0.537 0.000 2.488 62 A HA 0.341 4.660 4.320 -0.000 0.000 0.249 62 A C 0.761 178.094 177.584 -0.418 0.000 1.083 62 A CA -0.322 51.453 52.037 -0.438 0.000 0.768 62 A CB 0.329 18.904 19.000 -0.708 0.000 1.017 62 A HN 0.854 nan 8.150 nan 0.000 0.496 63 R N 2.191 122.590 120.500 -0.169 0.000 2.549 63 R HA 0.075 4.415 4.340 -0.000 0.000 0.344 63 R C 0.409 176.715 176.300 0.009 0.000 0.979 63 R CA 0.259 56.317 56.100 -0.070 0.000 1.140 63 R CB -0.218 30.126 30.300 0.074 0.000 1.377 63 R HN 0.885 nan 8.270 nan 0.000 0.541 64 F N -0.669 119.390 119.950 0.183 0.000 2.661 64 F HA 0.308 4.835 4.527 -0.000 0.000 0.298 64 F C 1.283 177.197 175.800 0.191 0.000 1.137 64 F CA 0.057 58.170 58.000 0.188 0.000 1.454 64 F CB -0.445 38.683 39.000 0.213 0.000 1.103 64 F HN 0.124 nan 8.300 nan 0.000 0.577 65 G N 0.948 109.877 108.800 0.216 0.000 2.601 65 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.306 65 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.306 65 G C 1.090 176.298 174.900 0.512 0.000 1.172 65 G CA 0.294 45.571 45.100 0.296 0.000 0.966 65 G HN 1.072 nan 8.290 nan 0.000 0.542 66 G N 0.113 109.123 108.800 0.351 0.000 3.519 66 G HA2 0.426 4.386 3.960 -0.000 0.000 0.269 66 G HA3 0.426 4.386 3.960 -0.000 0.000 0.269 66 G C -0.067 174.956 174.900 0.205 0.000 1.028 66 G CA 1.172 46.436 45.100 0.273 0.000 0.809 66 G HN 0.758 nan 8.290 nan 0.000 0.521 67 D N 1.148 121.695 120.400 0.244 0.000 2.339 67 D HA 0.210 4.850 4.640 -0.000 0.000 0.241 67 D C 1.473 177.819 176.300 0.076 0.000 1.183 67 D CA -0.378 53.712 54.000 0.150 0.000 0.859 67 D CB 1.771 42.667 40.800 0.160 0.000 1.067 67 D HN -0.101 nan 8.370 nan 0.000 0.484 68 V N 4.538 124.462 119.914 0.017 0.000 2.343 68 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 68 V C 2.470 178.537 176.094 -0.045 0.000 1.051 68 V CA 2.149 64.417 62.300 -0.052 0.000 1.036 68 V CB -0.705 31.102 31.823 -0.025 0.000 0.654 68 V HN 0.722 nan 8.190 nan 0.000 0.451 69 A N -0.213 122.610 122.820 0.006 0.000 1.933 69 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 69 A C 2.177 179.784 177.584 0.037 0.000 1.175 69 A CA 2.118 54.166 52.037 0.019 0.000 0.628 69 A CB -0.484 18.535 19.000 0.032 0.000 0.814 69 A HN 0.559 nan 8.150 nan 0.000 0.444 70 E N 0.174 120.416 120.200 0.069 0.000 2.072 70 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 70 E C 2.061 178.746 176.600 0.142 0.000 0.985 70 E CA 1.500 57.985 56.400 0.141 0.000 0.801 70 E CB -0.473 29.359 29.700 0.220 0.000 0.750 70 E HN 0.469 nan 8.360 nan 0.000 0.452 71 A N 0.857 123.632 122.820 -0.075 0.000 1.908 71 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 71 A C 2.016 179.586 177.584 -0.023 0.000 1.181 71 A CA 1.877 53.681 52.037 -0.389 0.000 0.627 71 A CB -0.668 17.590 19.000 -1.237 0.000 0.818 71 A HN 0.387 nan 8.150 nan 0.000 0.445 72 E N -0.422 119.750 120.200 -0.047 0.000 2.058 72 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 72 E C 2.323 178.937 176.600 0.023 0.000 0.997 72 E CA 1.421 57.806 56.400 -0.025 0.000 0.801 72 E CB -0.257 29.434 29.700 -0.014 0.000 0.746 72 E HN 0.561 nan 8.360 nan 0.000 0.450 73 R N 0.797 121.343 120.500 0.076 0.000 2.092 73 R HA -0.114 4.226 4.340 -0.000 0.000 0.231 73 R C 2.286 178.700 176.300 0.191 0.000 1.119 73 R CA 1.134 57.302 56.100 0.114 0.000 0.970 73 R CB -0.129 30.236 30.300 0.110 0.000 0.864 73 R HN 0.264 nan 8.270 nan 0.000 0.440 74 E N 0.484 120.844 120.200 0.266 0.000 2.077 74 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 74 E C 2.070 178.791 176.600 0.201 0.000 0.989 74 E CA 1.077 57.709 56.400 0.388 0.000 0.800 74 E CB -0.084 30.005 29.700 0.648 0.000 0.746 74 E HN 0.340 nan 8.360 nan 0.000 0.452 75 A N 1.190 124.001 122.820 -0.014 0.000 1.908 75 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 75 A C 2.148 179.638 177.584 -0.157 0.000 1.181 75 A CA 1.794 53.521 52.037 -0.516 0.000 0.627 75 A CB -0.467 18.015 19.000 -0.863 0.000 0.818 75 A HN 0.115 nan 8.150 nan 0.000 0.445 76 Q N -1.247 118.536 119.800 -0.029 0.000 2.046 76 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 76 Q C 1.726 177.786 176.000 0.100 0.000 0.975 76 Q CA 1.879 57.693 55.803 0.019 0.000 0.836 76 Q CB -0.610 28.154 28.738 0.044 0.000 0.896 76 Q HN 0.593 nan 8.270 nan 0.000 0.428 77 F N 0.070 120.053 119.950 0.056 0.000 2.120 77 F HA -0.230 4.297 4.527 0.000 0.000 0.300 77 F C 1.811 177.712 175.800 0.168 0.000 1.095 77 F CA 1.490 59.558 58.000 0.112 0.000 1.249 77 F CB -0.681 38.421 39.000 0.170 0.000 0.995 77 F HN 0.262 nan 8.300 nan 0.000 0.480 78 F N 0.810 120.689 119.950 -0.118 0.000 2.075 78 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 78 F C 2.061 177.727 175.800 -0.223 0.000 1.113 78 F CA 1.761 59.660 58.000 -0.170 0.000 1.218 78 F CB -1.112 37.832 39.000 -0.094 0.000 0.984 78 F HN -0.000 nan 8.300 nan 0.000 0.472 79 L N 0.031 121.088 121.223 -0.278 0.000 2.042 79 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 79 L C 2.101 178.809 176.870 -0.269 0.000 1.076 79 L CA 1.707 56.314 54.840 -0.388 0.000 0.749 79 L CB -0.853 41.075 42.059 -0.220 0.000 0.893 79 L HN 0.072 nan 8.230 nan 0.000 0.432 80 D N -0.371 119.922 120.400 -0.179 0.000 2.310 80 D HA -0.121 4.519 4.640 -0.000 0.000 0.212 80 D C 1.470 177.652 176.300 -0.197 0.000 0.965 80 D CA 0.885 54.804 54.000 -0.136 0.000 0.879 80 D CB -0.115 40.648 40.800 -0.061 0.000 0.921 80 D HN 0.367 nan 8.370 nan 0.000 0.510 81 N N -0.086 118.438 118.700 -0.293 0.000 2.205 81 N HA 0.026 4.766 4.740 -0.000 0.000 0.201 81 N C -0.268 175.025 175.510 -0.362 0.000 1.128 81 N CA -0.019 52.846 53.050 -0.308 0.000 0.867 81 N CB 1.820 40.077 38.487 -0.383 0.000 0.996 81 N HN -0.044 nan 8.380 nan 0.000 0.503 82 V N 4.138 123.791 119.914 -0.435 0.000 2.493 82 V HA 0.017 4.136 4.120 -0.000 0.000 0.292 82 V C -0.877 174.980 176.094 -0.395 0.000 1.016 82 V CA -0.354 61.611 62.300 -0.557 0.000 1.097 82 V CB 0.879 32.409 31.823 -0.488 0.000 0.947 82 V HN 0.164 nan 8.190 nan 0.000 0.479 83 P HA 0.097 nan 4.420 nan 0.000 0.240 83 P C -0.079 177.173 177.300 -0.080 0.000 1.190 83 P CA 0.548 63.506 63.100 -0.236 0.000 0.781 83 P CB 0.349 31.911 31.700 -0.230 0.000 0.931 84 M N -3.250 116.348 119.600 -0.005 0.000 2.562 84 M HA 0.355 4.835 4.480 -0.000 0.000 0.281 84 M C -1.110 175.339 176.300 0.249 0.000 1.195 84 M CA -0.973 54.408 55.300 0.135 0.000 0.888 84 M CB 2.105 34.815 32.600 0.183 0.000 1.731 84 M HN -0.385 nan 8.290 nan 0.000 0.493 85 Q N 2.044 121.957 119.800 0.189 0.000 2.337 85 Q HA 0.543 4.883 4.340 -0.000 0.000 0.270 85 Q C -1.016 175.120 176.000 0.227 0.000 1.002 85 Q CA -0.212 55.720 55.803 0.214 0.000 0.888 85 Q CB 0.968 29.747 28.738 0.068 0.000 1.222 85 Q HN 0.669 nan 8.270 nan 0.000 0.400 86 V N 0.295 120.383 119.914 0.290 0.000 3.206 86 V HA 0.364 4.484 4.120 -0.000 0.000 0.305 86 V C 0.219 176.410 176.094 0.162 0.000 1.257 86 V CA -0.921 61.481 62.300 0.170 0.000 1.057 86 V CB 1.836 33.718 31.823 0.098 0.000 1.075 86 V HN 0.823 nan 8.190 nan 0.000 0.443 87 K N -0.248 120.163 120.400 0.017 0.000 2.097 87 K HA 0.118 4.438 4.320 -0.000 0.000 0.205 87 K C -0.387 176.083 176.600 -0.216 0.000 1.050 87 K CA 1.616 57.773 56.287 -0.216 0.000 0.938 87 K CB -0.112 32.059 32.500 -0.547 0.000 0.718 87 K HN 0.677 nan 8.250 nan 0.000 0.442 88 Y N 0.044 120.485 120.300 0.234 0.000 2.468 88 Y HA 0.468 5.018 4.550 -0.000 0.000 0.342 88 Y C -0.245 175.809 175.900 0.257 0.000 1.021 88 Y CA -1.093 57.167 58.100 0.267 0.000 1.079 88 Y CB 1.566 40.236 38.460 0.349 0.000 1.226 88 Y HN -0.208 nan 8.280 nan 0.000 0.460 89 L N 3.106 124.601 121.223 0.452 0.000 2.410 89 L HA 0.663 5.003 4.340 -0.000 0.000 0.270 89 L C -1.299 175.945 176.870 0.624 0.000 0.983 89 L CA -1.068 54.050 54.840 0.464 0.000 0.822 89 L CB 2.115 44.235 42.059 0.101 0.000 1.285 89 L HN 0.354 nan 8.230 nan 0.000 0.409 90 V N 3.653 124.016 119.914 0.748 0.000 2.459 90 V HA 0.347 4.467 4.120 -0.000 0.000 0.295 90 V C -0.319 176.087 176.094 0.519 0.000 1.029 90 V CA -0.652 62.032 62.300 0.642 0.000 0.874 90 V CB 2.212 34.471 31.823 0.728 0.000 0.985 90 V HN 0.463 nan 8.190 nan 0.000 0.438 91 L N 4.289 125.740 121.223 0.380 0.000 2.268 91 L HA 0.510 4.850 4.340 -0.000 0.000 0.289 91 L C -0.148 176.719 176.870 -0.004 0.000 1.064 91 L CA 0.200 55.084 54.840 0.073 0.000 0.824 91 L CB 0.633 42.705 42.059 0.021 0.000 1.202 91 L HN 0.657 nan 8.230 nan 0.000 0.433 92 D N 4.290 124.649 120.400 -0.068 0.000 2.411 92 D HA 0.089 4.729 4.640 -0.000 0.000 0.225 92 D C -1.592 174.455 176.300 -0.422 0.000 1.156 92 D CA 0.087 53.993 54.000 -0.156 0.000 0.874 92 D CB 0.148 40.864 40.800 -0.140 0.000 1.034 92 D HN 0.527 nan 8.370 nan 0.000 0.502 93 Y N 3.319 123.277 120.300 -0.571 0.000 2.555 93 Y HA 0.246 4.796 4.550 -0.000 0.000 0.326 93 Y C 0.237 175.707 175.900 -0.716 0.000 0.984 93 Y CA -0.396 57.353 58.100 -0.586 0.000 1.298 93 Y CB 0.758 39.045 38.460 -0.288 0.000 1.094 93 Y HN 0.501 nan 8.280 nan 0.000 0.500 94 E N 1.609 121.062 120.200 -1.245 0.000 2.703 94 E HA 0.219 4.568 4.350 -0.000 0.000 0.214 94 E C -1.068 174.722 176.600 -1.350 0.000 0.944 94 E CA -0.232 55.207 56.400 -1.601 0.000 1.299 94 E CB 0.615 29.853 29.700 -0.769 0.000 1.189 94 E HN 0.385 nan 8.360 nan 0.000 0.597 95 D N 0.161 120.034 120.400 -0.879 0.000 2.615 95 D HA 0.185 4.825 4.640 -0.000 0.000 0.267 95 D C -1.067 175.093 176.300 -0.233 0.000 1.236 95 D CA -0.259 53.556 54.000 -0.309 0.000 0.839 95 D CB 1.189 41.956 40.800 -0.055 0.000 1.380 95 D HN 0.006 nan 8.370 nan 0.000 0.433 96 D N 0.415 120.782 120.400 -0.055 0.000 2.692 96 D HA -0.115 4.525 4.640 -0.000 0.000 0.233 96 D C -2.142 174.134 176.300 -0.039 0.000 1.172 96 D CA 0.405 54.383 54.000 -0.037 0.000 0.636 96 D CB -1.053 39.721 40.800 -0.042 0.000 1.028 96 D HN 0.261 nan 8.370 nan 0.000 0.419 97 P HA 0.138 nan 4.420 nan 0.000 0.274 97 P C 0.299 177.628 177.300 0.048 0.000 1.231 97 P CA -0.344 62.777 63.100 0.035 0.000 0.790 97 P CB 1.073 32.715 31.700 -0.097 0.000 0.951 98 S N 0.326 116.082 115.700 0.093 0.000 2.655 98 S HA 0.328 4.798 4.470 -0.000 0.000 0.265 98 S C 1.722 176.334 174.600 0.020 0.000 1.240 98 S CA 0.088 58.325 58.200 0.063 0.000 0.986 98 S CB 0.167 63.420 63.200 0.089 0.000 0.985 98 S HN 0.559 nan 8.310 nan 0.000 0.562 99 G N -0.189 108.619 108.800 0.012 0.000 2.422 99 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.218 99 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.218 99 G C 0.301 175.195 174.900 -0.011 0.000 1.140 99 G CA 0.605 45.700 45.100 -0.008 0.000 0.775 99 G HN 0.803 nan 8.290 nan 0.000 0.545 100 D N 0.560 120.964 120.400 0.007 0.000 2.393 100 D HA 0.486 5.126 4.640 -0.000 0.000 0.232 100 D C 1.444 177.746 176.300 0.004 0.000 1.192 100 D CA 0.075 54.077 54.000 0.004 0.000 0.882 100 D CB 1.104 41.913 40.800 0.015 0.000 1.038 100 D HN 0.034 nan 8.370 nan 0.000 0.499 101 A N 3.873 126.679 122.820 -0.023 0.000 2.070 101 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 101 A C 1.879 179.449 177.584 -0.023 0.000 1.159 101 A CA 1.293 53.309 52.037 -0.036 0.000 0.656 101 A CB -0.244 18.712 19.000 -0.074 0.000 0.800 101 A HN 0.559 nan 8.150 nan 0.000 0.453 102 Q N -0.331 119.458 119.800 -0.018 0.000 2.096 102 Q HA 0.148 4.488 4.340 -0.000 0.000 0.197 102 Q C 2.060 178.062 176.000 0.003 0.000 0.964 102 Q CA 1.688 57.482 55.803 -0.015 0.000 0.838 102 Q CB -0.559 28.169 28.738 -0.016 0.000 0.906 102 Q HN 0.508 nan 8.270 nan 0.000 0.444 103 A N 0.533 123.365 122.820 0.020 0.000 1.908 103 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 103 A C 1.839 179.462 177.584 0.066 0.000 1.181 103 A CA 1.865 53.927 52.037 0.042 0.000 0.627 103 A CB -0.981 18.052 19.000 0.054 0.000 0.818 103 A HN 0.640 nan 8.150 nan 0.000 0.445 104 N N -0.763 117.984 118.700 0.079 0.000 2.043 104 N HA -0.142 4.598 4.740 -0.000 0.000 0.193 104 N C 1.732 177.241 175.510 -0.002 0.000 1.037 104 N CA 1.916 55.029 53.050 0.104 0.000 0.851 104 N CB -0.375 38.190 38.487 0.129 0.000 1.027 104 N HN 0.474 nan 8.380 nan 0.000 0.422 105 T N 1.223 115.764 114.554 -0.022 0.000 2.684 105 T HA -0.096 4.253 4.350 -0.000 0.000 0.267 105 T C 1.505 176.196 174.700 -0.016 0.000 1.036 105 T CA 1.075 63.148 62.100 -0.046 0.000 1.148 105 T CB -0.334 68.508 68.868 -0.043 0.000 0.863 105 T HN 0.264 nan 8.240 nan 0.000 0.436 106 N N 1.630 120.330 118.700 -0.001 0.000 2.104 106 N HA -0.038 4.702 4.740 -0.000 0.000 0.190 106 N C 2.130 177.636 175.510 -0.008 0.000 1.024 106 N CA 1.389 54.443 53.050 0.006 0.000 0.853 106 N CB -0.626 37.864 38.487 0.006 0.000 1.008 106 N HN 0.447 nan 8.380 nan 0.000 0.424 107 A N 0.608 123.414 122.820 -0.023 0.000 1.930 107 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 107 A C 2.665 180.138 177.584 -0.185 0.000 1.175 107 A CA 1.137 53.086 52.037 -0.146 0.000 0.627 107 A CB -0.940 18.012 19.000 -0.079 0.000 0.815 107 A HN 0.423 nan 8.150 nan 0.000 0.443 108 C N -0.835 118.456 119.300 -0.015 0.000 2.429 108 C HA -0.040 4.420 4.460 -0.000 0.000 0.277 108 C C 2.626 177.694 174.990 0.130 0.000 1.262 108 C CA 0.966 60.029 59.018 0.076 0.000 1.733 108 C CB -1.502 26.227 27.740 -0.020 0.000 2.010 108 C HN 0.631 nan 8.230 nan 0.000 0.483 109 L N 0.407 121.697 121.223 0.112 0.000 2.046 109 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 109 L C 2.843 179.841 176.870 0.214 0.000 1.077 109 L CA 1.378 56.352 54.840 0.222 0.000 0.747 109 L CB -0.571 41.595 42.059 0.178 0.000 0.896 109 L HN 0.249 nan 8.230 nan 0.000 0.432 110 R N -0.000 120.562 120.500 0.105 0.000 2.081 110 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 110 R C 2.155 178.500 176.300 0.075 0.000 1.131 110 R CA 1.632 57.772 56.100 0.066 0.000 0.960 110 R CB -0.820 29.470 30.300 -0.017 0.000 0.856 110 R HN 0.233 nan 8.270 nan 0.000 0.436 111 F N 0.130 120.026 119.950 -0.089 0.000 2.095 111 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 111 F C 2.007 177.816 175.800 0.014 0.000 1.104 111 F CA 2.003 59.981 58.000 -0.037 0.000 1.232 111 F CB -0.110 38.900 39.000 0.016 0.000 0.987 111 F HN 0.021 nan 8.300 nan 0.000 0.475 112 M N -0.553 119.194 119.600 0.246 0.000 2.132 112 M HA -0.220 4.259 4.480 -0.000 0.000 0.263 112 M C 2.222 178.440 176.300 -0.137 0.000 1.065 112 M CA 1.722 56.971 55.300 -0.085 0.000 1.122 112 M CB -0.554 31.741 32.600 -0.508 0.000 1.365 112 M HN 0.145 nan 8.290 nan 0.000 0.411 113 Q N 0.760 120.655 119.800 0.159 0.000 2.135 113 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 113 Q C 1.809 177.895 176.000 0.143 0.000 0.981 113 Q CA 1.894 57.899 55.803 0.337 0.000 0.856 113 Q CB -0.242 28.679 28.738 0.305 0.000 0.902 113 Q HN 0.499 nan 8.270 nan 0.000 0.425 114 M N -0.924 118.699 119.600 0.038 0.000 2.175 114 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 114 M C 1.938 178.225 176.300 -0.022 0.000 1.063 114 M CA 1.182 56.466 55.300 -0.026 0.000 1.119 114 M CB -0.213 32.311 32.600 -0.126 0.000 1.377 114 M HN 0.256 nan 8.290 nan 0.000 0.415 115 I N -0.084 120.467 120.570 -0.032 0.000 2.252 115 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 115 I C 2.706 178.920 176.117 0.161 0.000 1.102 115 I CA 1.004 62.328 61.300 0.039 0.000 1.385 115 I CB -0.522 37.515 38.000 0.061 0.000 1.064 115 I HN 0.229 nan 8.210 nan 0.000 0.414 116 A N 0.909 123.812 122.820 0.137 0.000 1.841 116 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 116 A C 1.923 179.583 177.584 0.127 0.000 1.199 116 A CA 2.250 54.392 52.037 0.174 0.000 0.621 116 A CB -0.844 18.326 19.000 0.282 0.000 0.835 116 A HN 0.335 nan 8.150 nan 0.000 0.445 117 D N 0.032 120.498 120.400 0.111 0.000 2.239 117 D HA -0.128 4.512 4.640 -0.000 0.000 0.202 117 D C 1.844 178.174 176.300 0.049 0.000 0.993 117 D CA 1.543 55.584 54.000 0.068 0.000 0.874 117 D CB -0.319 40.514 40.800 0.054 0.000 0.922 117 D HN 0.479 nan 8.370 nan 0.000 0.464 118 A N -0.566 122.303 122.820 0.081 0.000 2.208 118 A HA 0.405 4.724 4.320 -0.000 0.000 0.209 118 A C 1.615 179.180 177.584 -0.032 0.000 1.161 118 A CA 0.987 53.078 52.037 0.090 0.000 0.782 118 A CB -0.096 19.032 19.000 0.214 0.000 0.816 118 A HN 0.266 nan 8.150 nan 0.000 0.477 119 G N -1.879 106.891 108.800 -0.050 0.000 2.255 119 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.239 119 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.239 119 G C -0.366 174.293 174.900 -0.403 0.000 1.083 119 G CA 0.197 45.172 45.100 -0.208 0.000 0.826 119 G HN 0.468 nan 8.290 nan 0.000 0.493 120 Y N -0.826 119.474 120.300 0.000 0.000 2.605 120 Y HA 0.645 5.195 4.550 -0.000 0.000 0.343 120 Y C 0.506 176.419 175.900 0.021 0.000 1.036 120 Y CA -1.388 56.711 58.100 -0.002 0.000 1.065 120 Y CB 1.200 39.675 38.460 0.025 0.000 1.288 120 Y HN 0.009 nan 8.280 nan 0.000 0.481 121 K N 3.139 123.639 120.400 0.167 0.000 2.258 121 K HA 0.309 4.628 4.320 -0.000 0.000 0.284 121 K C -2.918 173.850 176.600 0.280 0.000 1.051 121 K CA -1.739 54.651 56.287 0.172 0.000 0.923 121 K CB 0.773 33.314 32.500 0.068 0.000 1.046 121 K HN 0.281 nan 8.250 nan 0.000 0.474 122 P HA 0.291 nan 4.420 nan 0.000 0.279 122 P C -0.429 176.977 177.300 0.177 0.000 1.239 122 P CA -0.371 62.810 63.100 0.136 0.000 0.789 122 P CB 0.825 32.407 31.700 -0.197 0.000 0.933 123 I N 3.257 123.990 120.570 0.273 0.000 2.545 123 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 123 I C -0.478 175.860 176.117 0.368 0.000 1.040 123 I CA -1.129 60.334 61.300 0.272 0.000 1.068 123 I CB 1.663 39.824 38.000 0.268 0.000 1.251 123 I HN 0.404 nan 8.210 nan 0.000 0.424 124 Y N 7.166 127.603 120.300 0.229 0.000 2.335 124 Y HA 0.426 4.976 4.550 -0.000 0.000 0.339 124 Y C -1.267 174.800 175.900 0.280 0.000 0.987 124 Y CA -0.564 57.668 58.100 0.219 0.000 1.140 124 Y CB 0.956 39.508 38.460 0.153 0.000 1.173 124 Y HN 0.513 nan 8.280 nan 0.000 0.486 125 Y N 5.499 125.576 120.300 -0.371 0.000 2.377 125 Y HA 0.683 5.233 4.550 0.000 0.000 0.339 125 Y C -0.517 174.952 175.900 -0.719 0.000 1.011 125 Y CA -0.231 57.621 58.100 -0.413 0.000 1.093 125 Y CB 1.549 39.743 38.460 -0.443 0.000 1.201 125 Y HN 0.767 nan 8.280 nan 0.000 0.455 126 S N 3.511 118.353 115.700 -1.429 0.000 2.655 126 S HA 0.390 4.860 4.470 -0.000 0.000 0.273 126 S C -2.006 172.179 174.600 -0.691 0.000 1.177 126 S CA -0.504 57.050 58.200 -1.078 0.000 0.918 126 S CB -0.051 62.778 63.200 -0.619 0.000 1.217 126 S HN 0.804 nan 8.310 nan 0.000 0.492 127 Y N 0.772 120.783 120.300 -0.481 0.000 2.598 127 Y HA 0.704 5.254 4.550 -0.000 0.000 0.340 127 Y C 1.064 176.886 175.900 -0.130 0.000 1.038 127 Y CA -0.792 57.118 58.100 -0.316 0.000 1.100 127 Y CB 1.021 39.282 38.460 -0.331 0.000 1.281 127 Y HN 0.762 nan 8.280 nan 0.000 0.488 128 K N 1.101 121.483 120.400 -0.029 0.000 1.978 128 K HA -0.079 4.241 4.320 -0.000 0.000 0.214 128 K C -0.953 175.602 176.600 -0.076 0.000 1.049 128 K CA 1.943 58.170 56.287 -0.100 0.000 0.939 128 K CB -1.276 31.152 32.500 -0.120 0.000 0.721 128 K HN 0.639 nan 8.250 nan 0.000 0.441 129 P HA -0.199 nan 4.420 nan 0.000 0.217 129 P C 1.356 178.619 177.300 -0.063 0.000 1.148 129 P CA 1.308 64.416 63.100 0.014 0.000 0.828 129 P CB -0.167 31.595 31.700 0.104 0.000 0.783 130 F N 0.983 120.599 119.950 -0.558 0.000 2.113 130 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 130 F C 2.179 177.796 175.800 -0.306 0.000 1.103 130 F CA 1.845 59.469 58.000 -0.627 0.000 1.248 130 F CB -0.916 37.275 39.000 -1.349 0.000 0.999 130 F HN -0.152 nan 8.300 nan 0.000 0.475 131 T N -1.308 113.229 114.554 -0.029 0.000 2.746 131 T HA -0.274 4.076 4.350 -0.000 0.000 0.267 131 T C 1.651 176.335 174.700 -0.027 0.000 1.039 131 T CA 1.912 64.048 62.100 0.059 0.000 1.142 131 T CB -0.634 68.276 68.868 0.070 0.000 0.866 131 T HN 0.497 nan 8.240 nan 0.000 0.444 132 H N 1.397 120.395 119.070 -0.121 0.000 2.353 132 H HA -0.079 4.477 4.556 -0.000 0.000 0.300 132 H C 1.741 177.009 175.328 -0.101 0.000 1.090 132 H CA 1.810 57.809 56.048 -0.081 0.000 1.327 132 H CB -0.145 29.570 29.762 -0.079 0.000 1.383 132 H HN 0.209 nan 8.280 nan 0.000 0.508 133 D N -0.661 119.650 120.400 -0.147 0.000 2.194 133 D HA -0.066 4.574 4.640 -0.000 0.000 0.204 133 D C 1.119 177.250 176.300 -0.281 0.000 0.964 133 D CA 0.791 54.658 54.000 -0.221 0.000 0.846 133 D CB 0.003 40.699 40.800 -0.174 0.000 0.962 133 D HN 0.505 nan 8.370 nan 0.000 0.490 134 N N 0.038 118.527 118.700 -0.352 0.000 2.227 134 N HA 0.057 4.797 4.740 -0.000 0.000 0.196 134 N C 0.463 175.904 175.510 -0.116 0.000 1.142 134 N CA 0.162 53.026 53.050 -0.310 0.000 0.887 134 N CB 2.199 40.305 38.487 -0.635 0.000 1.022 134 N HN 0.141 nan 8.380 nan 0.000 0.500 135 V N -2.247 117.613 119.914 -0.089 0.000 3.182 135 V HA 0.506 4.626 4.120 -0.000 0.000 0.308 135 V C -1.367 174.694 176.094 -0.056 0.000 1.240 135 V CA -0.989 61.281 62.300 -0.051 0.000 1.063 135 V CB 2.611 34.407 31.823 -0.044 0.000 1.076 135 V HN -0.266 nan 8.190 nan 0.000 0.446 136 D N 0.616 120.982 120.400 -0.058 0.000 2.485 136 D HA 0.284 4.923 4.640 -0.000 0.000 0.221 136 D C 0.680 176.945 176.300 -0.059 0.000 1.112 136 D CA -0.251 53.717 54.000 -0.054 0.000 0.911 136 D CB 0.666 41.418 40.800 -0.080 0.000 1.019 136 D HN 0.778 nan 8.370 nan 0.000 0.516 137 Y N 2.290 122.500 120.300 -0.150 0.000 2.333 137 Y HA -0.158 4.391 4.550 -0.000 0.000 0.290 137 Y C 1.625 177.461 175.900 -0.107 0.000 1.144 137 Y CA 0.898 58.885 58.100 -0.187 0.000 1.228 137 Y CB -0.035 38.321 38.460 -0.172 0.000 0.985 137 Y HN 0.185 nan 8.280 nan 0.000 0.542 138 Q N 1.175 120.554 119.800 -0.702 0.000 2.181 138 Q HA -0.209 4.131 4.340 -0.000 0.000 0.205 138 Q C 2.010 177.857 176.000 -0.255 0.000 0.980 138 Q CA 1.836 57.309 55.803 -0.550 0.000 0.862 138 Q CB -0.359 28.107 28.738 -0.452 0.000 0.905 138 Q HN 0.765 nan 8.270 nan 0.000 0.429 139 Q N -0.347 119.346 119.800 -0.178 0.000 2.245 139 Q HA 0.017 4.357 4.340 -0.000 0.000 0.201 139 Q C 2.097 178.065 176.000 -0.054 0.000 0.955 139 Q CA 0.500 56.242 55.803 -0.102 0.000 0.870 139 Q CB 0.135 28.826 28.738 -0.079 0.000 0.945 139 Q HN 0.379 nan 8.270 nan 0.000 0.461 140 I N 0.324 120.867 120.570 -0.045 0.000 2.233 140 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 140 I C 2.005 178.196 176.117 0.123 0.000 1.093 140 I CA 0.994 62.335 61.300 0.068 0.000 1.380 140 I CB -0.109 37.869 38.000 -0.036 0.000 1.067 140 I HN 0.187 nan 8.210 nan 0.000 0.413 141 L N 0.531 121.772 121.223 0.031 0.000 2.141 141 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 141 L C 2.843 179.710 176.870 -0.006 0.000 1.094 141 L CA 0.969 55.836 54.840 0.045 0.000 0.763 141 L CB -0.674 41.379 42.059 -0.010 0.000 0.908 141 L HN 0.242 nan 8.230 nan 0.000 0.437 142 A N -0.152 122.631 122.820 -0.061 0.000 1.883 142 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 142 A C 2.239 179.742 177.584 -0.136 0.000 1.186 142 A CA 1.559 53.544 52.037 -0.088 0.000 0.624 142 A CB -0.346 18.596 19.000 -0.096 0.000 0.822 142 A HN 0.462 nan 8.150 nan 0.000 0.444 143 Q N -1.922 117.752 119.800 -0.209 0.000 2.269 143 Q HA 0.076 4.416 4.340 -0.000 0.000 0.201 143 Q C -0.511 175.017 176.000 -0.787 0.000 0.946 143 Q CA 0.649 56.122 55.803 -0.551 0.000 0.877 143 Q CB 0.136 28.398 28.738 -0.793 0.000 0.963 143 Q HN 0.701 nan 8.270 nan 0.000 0.472 144 F N 0.999 120.973 119.950 0.040 0.000 2.809 144 F HA 0.369 4.895 4.527 -0.000 0.000 0.369 144 F C -2.405 173.434 175.800 0.065 0.000 1.225 144 F CA -2.389 55.652 58.000 0.067 0.000 1.201 144 F CB 1.488 40.548 39.000 0.101 0.000 1.527 144 F HN -0.181 nan 8.300 nan 0.000 0.565 145 P HA 0.082 nan 4.420 nan 0.000 0.269 145 P C -0.209 177.179 177.300 0.146 0.000 1.209 145 P CA 0.180 63.353 63.100 0.122 0.000 0.776 145 P CB 0.388 32.134 31.700 0.077 0.000 0.876 146 N N -0.393 118.386 118.700 0.132 0.000 2.727 146 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 146 N C -0.082 175.482 175.510 0.091 0.000 1.048 146 N CA 0.610 53.730 53.050 0.116 0.000 0.714 146 N CB -1.182 37.366 38.487 0.102 0.000 0.959 146 N HN 0.483 nan 8.380 nan 0.000 0.544 147 S N -1.269 114.513 115.700 0.136 0.000 2.593 147 S HA 0.288 4.758 4.470 -0.000 0.000 0.236 147 S C 0.308 174.994 174.600 0.144 0.000 0.991 147 S CA -0.608 57.663 58.200 0.117 0.000 0.963 147 S CB 0.483 63.809 63.200 0.210 0.000 0.865 147 S HN 0.248 nan 8.310 nan 0.000 0.488 148 L N 1.844 123.173 121.223 0.176 0.000 2.334 148 L HA 0.540 4.880 4.340 -0.000 0.000 0.277 148 L C -0.602 176.476 176.870 0.347 0.000 1.075 148 L CA -0.711 54.306 54.840 0.295 0.000 0.804 148 L CB 0.782 43.015 42.059 0.290 0.000 1.174 148 L HN 0.389 nan 8.230 nan 0.000 0.438 149 W N 5.525 126.967 121.300 0.238 0.000 2.453 149 W HA 0.548 5.209 4.660 0.000 0.000 0.310 149 W C -1.651 175.045 176.519 0.295 0.000 1.000 149 W CA -1.358 56.233 57.345 0.410 0.000 1.367 149 W CB 0.752 30.601 29.460 0.648 0.000 1.269 149 W HN 0.144 nan 8.180 nan 0.000 0.418 150 I N 4.977 125.817 120.570 0.451 0.000 2.412 150 I HA 0.573 4.743 4.170 -0.000 0.000 0.296 150 I C 0.505 176.765 176.117 0.237 0.000 0.987 150 I CA -0.637 60.734 61.300 0.118 0.000 1.180 150 I CB 1.647 39.660 38.000 0.022 0.000 1.340 150 I HN 0.491 nan 8.210 nan 0.000 0.455 151 A N 4.273 127.073 122.820 -0.033 0.000 2.309 151 A HA 0.862 5.182 4.320 -0.000 0.000 0.298 151 A C 0.167 177.751 177.584 -0.000 0.000 1.165 151 A CA -0.128 51.930 52.037 0.036 0.000 0.821 151 A CB 0.503 19.366 19.000 -0.227 0.000 1.102 151 A HN 0.914 nan 8.150 nan 0.000 0.500 152 G N 0.835 109.740 108.800 0.176 0.000 1.980 152 G HA2 0.424 4.384 3.960 -0.000 0.000 0.298 152 G HA3 0.424 4.384 3.960 -0.000 0.000 0.298 152 G C -0.356 174.816 174.900 0.453 0.000 1.505 152 G CA -0.357 44.848 45.100 0.175 0.000 1.158 152 G HN 0.689 nan 8.290 nan 0.000 0.557 153 Y N 2.100 122.472 120.300 0.120 0.000 2.510 153 Y HA 0.254 4.804 4.550 -0.000 0.000 0.273 153 Y C 2.238 178.126 175.900 -0.021 0.000 1.119 153 Y CA -0.050 58.071 58.100 0.035 0.000 1.286 153 Y CB 0.595 39.011 38.460 -0.073 0.000 1.061 153 Y HN 0.912 nan 8.280 nan 0.000 0.542 154 G N 1.691 110.484 108.800 -0.012 0.000 2.591 154 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.298 154 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.298 154 G C 0.610 175.198 174.900 -0.521 0.000 1.195 154 G CA 0.567 45.267 45.100 -0.666 0.000 0.989 154 G HN 0.243 nan 8.290 nan 0.000 0.551 155 L N 1.446 122.399 121.223 -0.450 0.000 2.465 155 L HA 0.151 4.491 4.340 -0.000 0.000 0.224 155 L C 1.555 178.373 176.870 -0.087 0.000 1.145 155 L CA 1.190 55.916 54.840 -0.189 0.000 0.834 155 L CB -0.557 41.458 42.059 -0.073 0.000 0.944 155 L HN 0.777 nan 8.230 nan 0.000 0.451 156 N N 1.098 119.765 118.700 -0.055 0.000 2.738 156 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 156 N C -0.050 175.404 175.510 -0.093 0.000 1.047 156 N CA 0.442 53.455 53.050 -0.062 0.000 0.707 156 N CB -0.351 38.108 38.487 -0.046 0.000 0.937 156 N HN 0.562 nan 8.380 nan 0.000 0.545 157 D N -0.906 119.461 120.400 -0.056 0.000 2.368 157 D HA 0.244 4.884 4.640 -0.000 0.000 0.218 157 D C 1.383 177.640 176.300 -0.073 0.000 1.112 157 D CA 0.669 54.637 54.000 -0.053 0.000 0.834 157 D CB 0.041 40.834 40.800 -0.012 0.000 0.953 157 D HN 0.481 nan 8.370 nan 0.000 0.505 158 G N -0.167 108.569 108.800 -0.106 0.000 2.175 158 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 158 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 158 G C 0.397 175.296 174.900 -0.001 0.000 0.982 158 G CA 0.391 45.402 45.100 -0.149 0.000 0.641 158 G HN 0.849 nan 8.290 nan 0.000 0.527 159 T N -2.009 112.585 114.554 0.065 0.000 2.924 159 T HA 0.843 5.193 4.350 -0.000 0.000 0.291 159 T C 0.095 174.799 174.700 0.006 0.000 1.045 159 T CA 0.300 62.444 62.100 0.074 0.000 1.015 159 T CB 2.212 71.097 68.868 0.028 0.000 1.103 159 T HN 1.717 nan 8.240 nan 0.000 0.496 160 A N 2.497 125.072 122.820 -0.410 0.000 2.354 160 A HA 0.556 4.876 4.320 -0.000 0.000 0.281 160 A C 0.016 177.621 177.584 0.035 0.000 1.174 160 A CA -0.726 50.987 52.037 -0.540 0.000 0.828 160 A CB -0.353 18.014 19.000 -1.056 0.000 1.099 160 A HN 0.763 nan 8.150 nan 0.000 0.516 161 N N 2.590 121.488 118.700 0.330 0.000 2.531 161 N HA 0.185 4.925 4.740 -0.000 0.000 0.268 161 N C -0.141 175.732 175.510 0.606 0.000 1.023 161 N CA -0.340 52.975 53.050 0.441 0.000 0.896 161 N CB 1.207 39.953 38.487 0.431 0.000 1.233 161 N HN 0.615 nan 8.380 nan 0.000 0.512 162 F N 2.359 122.510 119.950 0.335 0.000 2.269 162 F HA -0.091 4.436 4.527 -0.000 0.000 0.301 162 F C 2.037 177.932 175.800 0.158 0.000 1.082 162 F CA 1.384 59.526 58.000 0.236 0.000 1.360 162 F CB 0.416 39.458 39.000 0.071 0.000 1.041 162 F HN 0.406 nan 8.300 nan 0.000 0.512 163 E N -0.732 119.561 120.200 0.156 0.000 2.171 163 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 163 E C 1.422 177.835 176.600 -0.311 0.000 0.997 163 E CA 1.534 57.854 56.400 -0.133 0.000 0.810 163 E CB -0.578 28.966 29.700 -0.261 0.000 0.738 163 E HN 0.570 nan 8.360 nan 0.000 0.467 164 Y N -1.168 119.172 120.300 0.068 0.000 2.485 164 Y HA 0.115 4.665 4.550 -0.000 0.000 0.260 164 Y C 0.434 176.302 175.900 -0.053 0.000 1.173 164 Y CA -0.886 57.245 58.100 0.053 0.000 1.252 164 Y CB 0.074 38.635 38.460 0.169 0.000 1.123 164 Y HN -0.133 nan 8.280 nan 0.000 0.524 165 F N 4.403 124.122 119.950 -0.384 0.000 2.612 165 F HA 0.106 4.633 4.527 -0.000 0.000 0.389 165 F C -2.194 173.261 175.800 -0.575 0.000 1.055 165 F CA -3.091 54.364 58.000 -0.908 0.000 1.232 165 F CB 0.332 38.480 39.000 -1.420 0.000 1.044 165 F HN -0.075 nan 8.300 nan 0.000 0.560 166 P HA 0.127 nan 4.420 nan 0.000 0.271 166 P C -1.308 175.432 177.300 -0.933 0.000 1.216 166 P CA -0.214 62.405 63.100 -0.802 0.000 0.771 166 P CB 0.666 31.971 31.700 -0.658 0.000 0.864 167 S N 3.575 118.994 115.700 -0.468 0.000 2.420 167 S HA 0.749 5.219 4.470 -0.000 0.000 0.313 167 S C -0.203 174.275 174.600 -0.204 0.000 1.079 167 S CA -0.678 57.352 58.200 -0.284 0.000 1.104 167 S CB 0.031 63.153 63.200 -0.129 0.000 0.969 167 S HN 0.324 nan 8.310 nan 0.000 0.471 168 M N 1.910 121.413 119.600 -0.163 0.000 2.578 168 M HA 0.384 4.864 4.480 -0.000 0.000 0.276 168 M C -1.551 174.805 176.300 0.092 0.000 1.245 168 M CA -0.740 54.519 55.300 -0.068 0.000 0.871 168 M CB 2.163 34.600 32.600 -0.272 0.000 1.722 168 M HN 0.490 nan 8.290 nan 0.000 0.473 169 D N 0.516 121.076 120.400 0.268 0.000 2.339 169 D HA 0.396 5.036 4.640 -0.000 0.000 0.245 169 D C 1.044 177.497 176.300 0.256 0.000 1.115 169 D CA 0.909 55.055 54.000 0.242 0.000 0.917 169 D CB 1.010 41.936 40.800 0.210 0.000 1.192 169 D HN 0.921 nan 8.370 nan 0.000 0.428 170 G N 1.008 109.923 108.800 0.193 0.000 2.143 170 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 170 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 170 G C 0.318 175.326 174.900 0.180 0.000 0.991 170 G CA -0.294 44.914 45.100 0.180 0.000 0.689 170 G HN 0.518 nan 8.290 nan 0.000 0.522 171 I N 0.410 121.094 120.570 0.190 0.000 2.505 171 I HA 0.185 4.355 4.170 -0.000 0.000 0.287 171 I C 1.643 177.892 176.117 0.219 0.000 1.104 171 I CA 0.031 61.459 61.300 0.213 0.000 1.387 171 I CB 0.945 39.069 38.000 0.206 0.000 1.404 171 I HN 0.264 nan 8.210 nan 0.000 0.528 172 R N 6.398 126.974 120.500 0.127 0.000 2.112 172 R HA 0.065 4.405 4.340 -0.000 0.000 0.216 172 R C -0.334 176.070 176.300 0.174 0.000 1.080 172 R CA 0.733 56.820 56.100 -0.022 0.000 0.996 172 R CB 0.508 30.536 30.300 -0.453 0.000 0.902 172 R HN 0.517 nan 8.270 nan 0.000 0.449 173 W N -1.030 120.480 121.300 0.351 0.000 3.033 173 W HA 0.275 4.935 4.660 -0.000 0.000 0.336 173 W C -1.382 175.538 176.519 0.668 0.000 1.173 173 W CA -1.607 55.978 57.345 0.400 0.000 1.185 173 W CB 0.492 30.045 29.460 0.155 0.000 1.425 173 W HN -0.034 nan 8.180 nan 0.000 0.536 174 W N 3.951 125.642 121.300 0.651 0.000 2.554 174 W HA 0.427 5.087 4.660 -0.000 0.000 0.324 174 W C -0.679 176.161 176.519 0.536 0.000 1.018 174 W CA -1.397 56.305 57.345 0.596 0.000 1.243 174 W CB 1.134 30.950 29.460 0.594 0.000 1.345 174 W HN 0.347 nan 8.180 nan 0.000 0.441 175 Q N 5.162 125.324 119.800 0.604 0.000 2.369 175 Q HA 0.029 4.368 4.340 -0.000 0.000 0.247 175 Q C 0.224 176.165 176.000 -0.099 0.000 1.083 175 Q CA -0.092 55.851 55.803 0.233 0.000 0.905 175 Q CB 0.403 29.393 28.738 0.419 0.000 1.305 175 Q HN 0.698 nan 8.270 nan 0.000 0.465 176 Y N 1.214 121.154 120.300 -0.601 0.000 2.462 176 Y HA 0.463 5.013 4.550 -0.000 0.000 0.261 176 Y C 0.072 175.767 175.900 -0.343 0.000 1.146 176 Y CA -0.521 57.070 58.100 -0.849 0.000 1.283 176 Y CB 0.697 38.233 38.460 -1.540 0.000 1.090 176 Y HN 0.324 nan 8.280 nan 0.000 0.526 177 S N -0.423 114.838 115.700 -0.732 0.000 2.567 177 S HA 0.441 4.911 4.470 -0.000 0.000 0.270 177 S C -0.060 173.859 174.600 -1.136 0.000 1.152 177 S CA -0.176 57.480 58.200 -0.907 0.000 0.835 177 S CB 0.832 63.692 63.200 -0.566 0.000 1.115 177 S HN 0.372 nan 8.310 nan 0.000 0.459 178 S N 1.738 116.734 115.700 -1.174 0.000 2.629 178 S HA 0.297 4.767 4.470 -0.000 0.000 0.236 178 S C -0.025 174.280 174.600 -0.492 0.000 1.010 178 S CA -0.326 57.451 58.200 -0.706 0.000 0.981 178 S CB -0.228 62.646 63.200 -0.543 0.000 0.919 178 S HN 0.522 nan 8.310 nan 0.000 0.514 179 N N 3.523 121.917 118.700 -0.509 0.000 2.439 179 N HA 0.385 5.125 4.740 -0.000 0.000 0.249 179 N C -2.207 173.011 175.510 -0.486 0.000 1.003 179 N CA -2.031 50.789 53.050 -0.383 0.000 0.942 179 N CB 1.705 40.025 38.487 -0.279 0.000 1.115 179 N HN 0.093 nan 8.380 nan 0.000 0.505 180 P HA 0.168 nan 4.420 nan 0.000 0.267 180 P C -0.885 176.309 177.300 -0.175 0.000 1.289 180 P CA 0.101 63.048 63.100 -0.255 0.000 0.866 180 P CB -0.146 31.496 31.700 -0.097 0.000 1.309 181 F N -2.535 117.297 119.950 -0.198 0.000 2.664 181 F HA 0.632 5.159 4.527 0.000 0.000 0.317 181 F C -0.766 174.885 175.800 -0.247 0.000 1.108 181 F CA -1.916 55.963 58.000 -0.202 0.000 0.957 181 F CB -0.092 38.813 39.000 -0.157 0.000 1.365 181 F HN -0.449 nan 8.300 nan 0.000 0.475 182 D N 1.840 122.263 120.400 0.038 0.000 2.401 182 D HA 0.247 4.887 4.640 -0.000 0.000 0.254 182 D C -0.684 175.533 176.300 -0.138 0.000 1.192 182 D CA 0.249 54.178 54.000 -0.118 0.000 0.885 182 D CB 0.876 41.671 40.800 -0.008 0.000 1.147 182 D HN 0.465 nan 8.370 nan 0.000 0.478 183 K N 2.684 122.792 120.400 -0.487 0.000 2.270 183 K HA 0.470 4.790 4.320 -0.000 0.000 0.255 183 K C -0.322 175.744 176.600 -0.889 0.000 0.936 183 K CA -0.861 55.002 56.287 -0.706 0.000 0.809 183 K CB 1.905 33.736 32.500 -1.116 0.000 1.131 183 K HN 0.303 nan 8.250 nan 0.000 0.427 184 N N 2.444 120.719 118.700 -0.709 0.000 2.242 184 N HA 0.466 5.205 4.740 -0.000 0.000 0.292 184 N C -1.372 173.885 175.510 -0.422 0.000 1.125 184 N CA -0.617 52.016 53.050 -0.695 0.000 0.783 184 N CB 2.624 40.169 38.487 -1.571 0.000 1.558 184 N HN 0.449 nan 8.380 nan 0.000 0.472 185 I N 0.862 121.410 120.570 -0.035 0.000 2.608 185 I HA 0.365 4.535 4.170 -0.000 0.000 0.295 185 I C -0.990 175.307 176.117 0.300 0.000 1.049 185 I CA -0.850 60.538 61.300 0.148 0.000 1.063 185 I CB 1.936 40.074 38.000 0.230 0.000 1.248 185 I HN 0.126 nan 8.210 nan 0.000 0.424 186 V N 7.916 128.023 119.914 0.322 0.000 2.432 186 V HA 0.123 4.243 4.120 -0.000 0.000 0.275 186 V C 0.644 177.000 176.094 0.436 0.000 1.043 186 V CA -0.343 62.251 62.300 0.490 0.000 0.925 186 V CB 1.294 33.367 31.823 0.417 0.000 0.985 186 V HN 0.640 nan 8.190 nan 0.000 0.466 187 L N 5.607 127.118 121.223 0.479 0.000 2.354 187 L HA 0.356 4.696 4.340 -0.000 0.000 0.212 187 L C 0.336 177.378 176.870 0.287 0.000 1.091 187 L CA 1.193 56.255 54.840 0.368 0.000 0.828 187 L CB -0.360 41.940 42.059 0.401 0.000 0.973 187 L HN 0.433 nan 8.230 nan 0.000 0.461 188 L N -0.880 120.514 121.223 0.285 0.000 2.381 188 L HA 0.394 4.734 4.340 -0.000 0.000 0.268 188 L C -0.639 176.372 176.870 0.235 0.000 0.997 188 L CA -1.068 53.905 54.840 0.220 0.000 0.818 188 L CB 1.960 44.119 42.059 0.167 0.000 1.310 188 L HN -0.150 nan 8.230 nan 0.000 0.416 189 D N 1.308 121.826 120.400 0.198 0.000 2.423 189 D HA 0.038 4.677 4.640 -0.000 0.000 0.238 189 D C -0.475 175.951 176.300 0.210 0.000 1.142 189 D CA 0.041 54.157 54.000 0.193 0.000 0.884 189 D CB 0.711 41.600 40.800 0.148 0.000 1.199 189 D HN 0.337 nan 8.370 nan 0.000 0.438 190 D N 1.657 122.200 120.400 0.239 0.000 2.472 190 D HA -0.023 4.617 4.640 -0.000 0.000 0.237 190 D C 0.515 176.917 176.300 0.170 0.000 1.141 190 D CA 0.144 54.300 54.000 0.261 0.000 0.875 190 D CB 0.508 41.467 40.800 0.264 0.000 1.192 190 D HN 0.153 nan 8.370 nan 0.000 0.450 191 E N 1.508 121.801 120.200 0.156 0.000 2.442 191 E HA -0.042 4.308 4.350 -0.000 0.000 0.262 191 E C -0.085 176.560 176.600 0.075 0.000 1.004 191 E CA 0.657 57.120 56.400 0.105 0.000 0.928 191 E CB 0.428 30.186 29.700 0.097 0.000 0.937 191 E HN 0.393 nan 8.360 nan 0.000 0.446 192 E N 1.980 122.217 120.200 0.061 0.000 3.568 192 E HA 0.045 4.395 4.350 -0.000 0.000 0.213 192 E C -0.900 175.720 176.600 0.034 0.000 1.197 192 E CA -0.216 56.210 56.400 0.043 0.000 1.126 192 E CB 0.349 30.075 29.700 0.043 0.000 1.285 192 E HN 0.333 nan 8.360 nan 0.000 0.418 193 D N 1.552 121.971 120.400 0.031 0.000 2.671 193 D HA 0.046 4.686 4.640 -0.000 0.000 0.228 193 D C -0.450 175.860 176.300 0.017 0.000 1.102 193 D CA 0.128 54.143 54.000 0.026 0.000 1.044 193 D CB 0.245 41.062 40.800 0.029 0.000 1.113 193 D HN 0.097 nan 8.370 nan 0.000 0.480 194 D N 1.027 121.437 120.400 0.016 0.000 2.671 194 D HA 0.150 4.789 4.640 -0.000 0.000 0.232 194 D C 0.083 176.390 176.300 0.013 0.000 1.114 194 D CA -0.640 53.366 54.000 0.010 0.000 0.858 194 D CB 2.182 42.986 40.800 0.006 0.000 1.544 194 D HN 0.059 nan 8.370 nan 0.000 0.471 195 K N 2.152 122.559 120.400 0.011 0.000 2.382 195 K HA 0.236 4.556 4.320 -0.000 0.000 0.286 195 K C -2.134 174.474 176.600 0.013 0.000 1.062 195 K CA -1.041 55.255 56.287 0.014 0.000 1.000 195 K CB 0.038 32.546 32.500 0.014 0.000 0.954 195 K HN 0.087 nan 8.250 nan 0.000 0.470 196 P HA -0.050 nan 4.420 nan 0.000 0.267 196 P C 0.575 177.884 177.300 0.015 0.000 1.201 196 P CA -0.206 62.902 63.100 0.013 0.000 0.775 196 P CB 0.679 32.393 31.700 0.024 0.000 0.854 197 K N 0.488 120.890 120.400 0.003 0.000 1.986 197 K HA -0.004 4.316 4.320 -0.000 0.000 0.215 197 K C 0.243 176.861 176.600 0.029 0.000 1.033 197 K CA 1.288 57.578 56.287 0.005 0.000 0.962 197 K CB -1.288 31.203 32.500 -0.016 0.000 0.755 197 K HN 0.575 nan 8.250 nan 0.000 0.444 198 T N 0.902 115.473 114.554 0.028 0.000 3.645 198 T HA -0.108 4.242 4.350 -0.000 0.000 0.400 198 T C -0.013 174.764 174.700 0.129 0.000 0.764 198 T CA 0.485 62.636 62.100 0.085 0.000 2.104 198 T CB -1.574 67.378 68.868 0.139 0.000 1.737 198 T HN 0.522 nan 8.240 nan 0.000 0.763 199 A N 1.149 124.039 122.820 0.118 0.000 3.004 199 A HA 0.575 4.895 4.320 -0.000 0.000 0.254 199 A C 1.466 179.144 177.584 0.157 0.000 1.857 199 A CA 0.933 53.035 52.037 0.107 0.000 1.460 199 A CB -0.809 18.226 19.000 0.058 0.000 0.963 199 A HN 1.941 nan 8.150 nan 0.000 0.624 200 G N -1.188 107.662 108.800 0.084 0.000 2.356 200 G HA2 0.416 4.376 3.960 -0.000 0.000 0.266 200 G HA3 0.416 4.376 3.960 -0.000 0.000 0.266 200 G C -0.830 173.820 174.900 -0.416 0.000 1.312 200 G CA -0.028 44.874 45.100 -0.331 0.000 0.922 200 G HN 0.611 nan 8.290 nan 0.000 0.480 201 T N 0.258 114.281 114.554 -0.885 0.000 2.971 201 T HA 0.491 4.841 4.350 -0.000 0.000 0.304 201 T C -1.099 173.256 174.700 -0.574 0.000 1.038 201 T CA -0.269 61.556 62.100 -0.459 0.000 1.007 201 T CB 1.453 70.153 68.868 -0.280 0.000 1.055 201 T HN 0.522 nan 8.240 nan 0.000 0.451 202 W N 3.152 124.415 121.300 -0.061 0.000 2.253 202 W HA 0.409 5.069 4.660 0.000 0.000 0.322 202 W C 0.649 177.155 176.519 -0.022 0.000 1.342 202 W CA -0.420 56.961 57.345 0.060 0.000 1.218 202 W CB 0.596 30.146 29.460 0.150 0.000 1.205 202 W HN 0.094 nan 8.180 nan 0.000 0.551 203 K N 3.280 123.699 120.400 0.031 0.000 2.324 203 K HA 0.288 4.608 4.320 -0.000 0.000 0.253 203 K C -1.012 175.541 176.600 -0.077 0.000 0.932 203 K CA -1.111 55.043 56.287 -0.222 0.000 0.799 203 K CB 2.084 34.030 32.500 -0.922 0.000 1.154 203 K HN 0.502 nan 8.250 nan 0.000 0.425 204 Q N 2.444 122.056 119.800 -0.314 0.000 2.322 204 Q HA 0.209 4.549 4.340 -0.000 0.000 0.265 204 Q C -1.054 174.811 176.000 -0.224 0.000 0.985 204 Q CA -0.485 54.909 55.803 -0.681 0.000 0.849 204 Q CB 1.294 29.063 28.738 -1.615 0.000 1.274 204 Q HN 0.687 nan 8.270 nan 0.000 0.449 205 D N 0.434 120.802 120.400 -0.054 0.000 2.689 205 D HA 0.177 4.817 4.640 -0.000 0.000 0.255 205 D C 0.654 176.888 176.300 -0.109 0.000 1.113 205 D CA -0.299 53.696 54.000 -0.008 0.000 1.115 205 D CB 0.297 41.173 40.800 0.127 0.000 1.334 205 D HN 0.406 nan 8.370 nan 0.000 0.621 206 S N -1.029 114.617 115.700 -0.090 0.000 2.469 206 S HA -0.169 4.301 4.470 -0.000 0.000 0.238 206 S C 1.179 175.677 174.600 -0.170 0.000 0.998 206 S CA 0.850 58.980 58.200 -0.117 0.000 0.957 206 S CB -0.541 62.609 63.200 -0.084 0.000 0.764 206 S HN 0.516 nan 8.310 nan 0.000 0.514 207 K N 0.880 121.127 120.400 -0.255 0.000 2.202 207 K HA 0.492 4.812 4.320 -0.000 0.000 0.201 207 K C 1.229 177.513 176.600 -0.527 0.000 1.051 207 K CA 0.497 56.507 56.287 -0.462 0.000 0.977 207 K CB 0.122 32.164 32.500 -0.763 0.000 0.792 207 K HN 0.447 nan 8.250 nan 0.000 0.469 208 G N -0.005 108.549 108.800 -0.410 0.000 2.356 208 G HA2 0.187 4.147 3.960 -0.000 0.000 0.281 208 G HA3 0.187 4.147 3.960 -0.000 0.000 0.281 208 G C -1.995 173.012 174.900 0.179 0.000 1.246 208 G CA -1.159 43.878 45.100 -0.105 0.000 0.889 208 G HN 0.111 nan 8.290 nan 0.000 0.486 209 W N 1.808 123.370 121.300 0.437 0.000 2.433 209 W HA 0.708 5.368 4.660 -0.000 0.000 0.315 209 W C 0.090 177.049 176.519 0.734 0.000 1.087 209 W CA -0.469 57.175 57.345 0.498 0.000 1.205 209 W CB 1.156 30.779 29.460 0.272 0.000 1.288 209 W HN 0.677 nan 8.180 nan 0.000 0.504 210 W N 3.299 125.003 121.300 0.673 0.000 2.820 210 W HA 0.701 5.361 4.660 -0.001 0.000 0.350 210 W C -2.130 174.645 176.519 0.426 0.000 1.116 210 W CA -2.212 55.387 57.345 0.424 0.000 1.146 210 W CB 0.422 29.815 29.460 -0.111 0.000 1.433 210 W HN 0.294 nan 8.180 nan 0.000 0.561 211 F N 3.328 123.325 119.950 0.078 0.000 2.403 211 F HA 0.453 4.980 4.527 -0.000 0.000 0.355 211 F C 0.292 175.925 175.800 -0.277 0.000 1.119 211 F CA -1.234 56.494 58.000 -0.453 0.000 1.007 211 F CB 1.044 39.555 39.000 -0.815 0.000 1.194 211 F HN 0.466 nan 8.300 nan 0.000 0.443 212 R N 6.758 126.623 120.500 -1.058 0.000 2.248 212 R HA 0.301 4.641 4.340 -0.000 0.000 0.337 212 R C 0.220 176.023 176.300 -0.829 0.000 1.085 212 R CA -0.344 55.373 56.100 -0.638 0.000 0.934 212 R CB 0.336 30.268 30.300 -0.612 0.000 1.034 212 R HN 0.779 nan 8.270 nan 0.000 0.465 213 R N 2.231 122.475 120.500 -0.425 0.000 2.822 213 R HA 0.011 4.351 4.340 -0.000 0.000 0.277 213 R C 1.182 177.343 176.300 -0.231 0.000 1.102 213 R CA -0.591 55.329 56.100 -0.301 0.000 1.207 213 R CB 0.327 30.591 30.300 -0.059 0.000 1.139 213 R HN 0.652 nan 8.270 nan 0.000 0.557 214 N N 1.506 120.124 118.700 -0.136 0.000 2.149 214 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 214 N C 1.007 176.474 175.510 -0.070 0.000 1.019 214 N CA 1.499 54.490 53.050 -0.099 0.000 0.857 214 N CB -0.343 38.111 38.487 -0.055 0.000 0.997 214 N HN 0.541 nan 8.380 nan 0.000 0.426 215 N N -0.400 118.269 118.700 -0.052 0.000 2.383 215 N HA 0.061 4.801 4.740 -0.000 0.000 0.192 215 N C 1.109 176.608 175.510 -0.018 0.000 1.141 215 N CA 0.880 53.911 53.050 -0.032 0.000 0.851 215 N CB 0.037 38.508 38.487 -0.027 0.000 0.976 215 N HN 0.230 nan 8.380 nan 0.000 0.465 216 G N -0.552 108.238 108.800 -0.017 0.000 2.241 216 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.244 216 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.244 216 G C 0.315 175.283 174.900 0.114 0.000 0.998 216 G CA 0.495 45.617 45.100 0.037 0.000 0.621 216 G HN 0.868 nan 8.290 nan 0.000 0.519 217 S N 0.166 115.902 115.700 0.061 0.000 2.652 217 S HA 0.840 5.310 4.470 -0.000 0.000 0.267 217 S C -0.109 174.589 174.600 0.162 0.000 1.201 217 S CA 0.312 58.540 58.200 0.047 0.000 0.996 217 S CB 1.181 64.327 63.200 -0.089 0.000 1.054 217 S HN 1.752 nan 8.310 nan 0.000 0.561 218 F N -2.877 117.102 119.950 0.049 0.000 2.628 218 F HA 0.726 5.253 4.527 0.000 0.000 0.309 218 F C -3.238 172.561 175.800 -0.000 0.000 1.108 218 F CA -2.458 55.574 58.000 0.052 0.000 0.971 218 F CB 0.766 39.906 39.000 0.234 0.000 1.279 218 F HN 0.384 nan 8.300 nan 0.000 0.441 219 P HA 0.272 nan 4.420 nan 0.000 0.275 219 P C -1.696 175.569 177.300 -0.058 0.000 1.227 219 P CA 0.172 63.072 63.100 -0.335 0.000 0.781 219 P CB 0.828 32.059 31.700 -0.781 0.000 0.906 220 Y N -1.054 119.152 120.300 -0.157 0.000 2.519 220 Y HA 0.459 5.009 4.550 0.000 0.000 0.336 220 Y C 0.046 175.900 175.900 -0.077 0.000 1.089 220 Y CA -1.269 56.823 58.100 -0.014 0.000 1.025 220 Y CB 0.631 39.119 38.460 0.046 0.000 1.318 220 Y HN 0.267 nan 8.280 nan 0.000 0.452 221 N N 1.438 120.106 118.700 -0.052 0.000 2.740 221 N HA -0.246 4.494 4.740 -0.000 0.000 0.248 221 N C -1.299 174.041 175.510 -0.284 0.000 1.062 221 N CA 1.631 54.606 53.050 -0.126 0.000 0.704 221 N CB -0.663 37.805 38.487 -0.031 0.000 0.968 221 N HN 0.957 nan 8.380 nan 0.000 0.547 222 K N -2.358 117.694 120.400 -0.580 0.000 2.607 222 K HA 0.375 4.695 4.320 -0.000 0.000 0.287 222 K C -1.214 175.101 176.600 -0.475 0.000 0.996 222 K CA -0.894 55.169 56.287 -0.373 0.000 0.876 222 K CB 0.741 33.142 32.500 -0.164 0.000 1.496 222 K HN -0.043 nan 8.250 nan 0.000 0.415 223 W N 1.252 122.575 121.300 0.039 0.000 2.261 223 W HA 0.384 5.044 4.660 -0.000 0.000 0.323 223 W C -0.002 176.765 176.519 0.413 0.000 1.243 223 W CA 0.473 57.987 57.345 0.282 0.000 1.210 223 W CB 1.193 30.728 29.460 0.125 0.000 1.149 223 W HN 0.685 nan 8.180 nan 0.000 0.562 224 E N 2.264 122.982 120.200 0.864 0.000 2.321 224 E HA 0.217 4.567 4.350 -0.000 0.000 0.281 224 E C -1.464 175.336 176.600 0.332 0.000 0.910 224 E CA -0.927 55.790 56.400 0.527 0.000 0.770 224 E CB 1.292 31.102 29.700 0.184 0.000 1.225 224 E HN 0.321 nan 8.360 nan 0.000 0.417 225 K N 4.580 124.764 120.400 -0.361 0.000 2.227 225 K HA 0.513 4.833 4.320 -0.000 0.000 0.280 225 K C -1.072 175.321 176.600 -0.346 0.000 1.041 225 K CA -0.341 55.490 56.287 -0.760 0.000 0.905 225 K CB 0.622 32.186 32.500 -1.560 0.000 1.068 225 K HN 0.457 nan 8.250 nan 0.000 0.470 226 I N 3.236 123.711 120.570 -0.157 0.000 2.534 226 I HA 0.232 4.402 4.170 -0.000 0.000 0.286 226 I C 0.478 176.596 176.117 0.000 0.000 1.094 226 I CA -0.705 60.484 61.300 -0.185 0.000 1.055 226 I CB 2.106 39.824 38.000 -0.470 0.000 1.225 226 I HN 0.927 nan 8.210 nan 0.000 0.435 227 G N 3.992 112.767 108.800 -0.041 0.000 2.225 227 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.267 227 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.267 227 G C 1.003 175.899 174.900 -0.007 0.000 1.024 227 G CA 0.559 45.672 45.100 0.023 0.000 0.784 227 G HN 1.651 nan 8.290 nan 0.000 0.507 228 G N -3.311 105.435 108.800 -0.089 0.000 2.199 228 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.254 228 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.254 228 G C 0.384 175.177 174.900 -0.177 0.000 0.982 228 G CA 0.601 45.625 45.100 -0.126 0.000 0.632 228 G HN 1.732 nan 8.290 nan 0.000 0.529 229 V N -0.033 119.790 119.914 -0.152 0.000 2.483 229 V HA 0.679 4.799 4.120 -0.000 0.000 0.295 229 V C 0.185 176.109 176.094 -0.283 0.000 1.035 229 V CA -0.999 61.187 62.300 -0.191 0.000 0.896 229 V CB 1.400 33.113 31.823 -0.183 0.000 0.986 229 V HN 0.280 nan 8.190 nan 0.000 0.447 230 W N 3.040 124.251 121.300 -0.148 0.000 2.315 230 W HA 0.606 5.265 4.660 -0.001 0.000 0.316 230 W C -0.585 175.838 176.519 -0.161 0.000 1.211 230 W CA 0.072 57.424 57.345 0.013 0.000 1.201 230 W CB 0.767 30.261 29.460 0.058 0.000 1.184 230 W HN 0.487 nan 8.180 nan 0.000 0.544 231 Y N 1.402 122.071 120.300 0.616 0.000 2.576 231 Y HA 0.384 4.934 4.550 -0.000 0.000 0.346 231 Y C -1.035 175.007 175.900 0.236 0.000 1.018 231 Y CA -1.672 56.609 58.100 0.302 0.000 1.050 231 Y CB 1.479 39.977 38.460 0.063 0.000 1.280 231 Y HN 0.301 nan 8.280 nan 0.000 0.474 232 Y N 1.683 121.873 120.300 -0.184 0.000 2.364 232 Y HA 0.652 5.201 4.550 -0.000 0.000 0.340 232 Y C -1.822 173.861 175.900 -0.362 0.000 0.975 232 Y CA -1.528 56.307 58.100 -0.443 0.000 1.089 232 Y CB 0.824 38.654 38.460 -1.049 0.000 1.192 232 Y HN 0.464 nan 8.280 nan 0.000 0.454 233 F N 4.809 124.387 119.950 -0.620 0.000 2.458 233 F HA 0.279 4.806 4.527 -0.000 0.000 0.336 233 F C 0.129 175.779 175.800 -0.250 0.000 1.114 233 F CA -1.045 56.835 58.000 -0.199 0.000 0.987 233 F CB 0.933 39.900 39.000 -0.055 0.000 1.130 233 F HN 0.577 nan 8.300 nan 0.000 0.458 234 D N -0.032 120.501 120.400 0.221 0.000 2.380 234 D HA 0.049 4.689 4.640 -0.000 0.000 0.254 234 D C 1.315 177.772 176.300 0.263 0.000 1.288 234 D CA -0.055 54.101 54.000 0.262 0.000 1.008 234 D CB 0.094 41.060 40.800 0.276 0.000 1.099 234 D HN 0.415 nan 8.370 nan 0.000 0.537 235 S N -1.154 114.696 115.700 0.250 0.000 2.465 235 S HA -0.198 4.272 4.470 -0.000 0.000 0.241 235 S C 1.221 175.961 174.600 0.232 0.000 1.000 235 S CA 0.805 59.164 58.200 0.266 0.000 0.964 235 S CB -0.472 62.846 63.200 0.196 0.000 0.763 235 S HN 0.525 nan 8.310 nan 0.000 0.512 236 K N 0.341 120.868 120.400 0.212 0.000 2.358 236 K HA 0.313 4.633 4.320 -0.000 0.000 0.197 236 K C 1.068 177.649 176.600 -0.032 0.000 1.025 236 K CA 0.349 56.708 56.287 0.119 0.000 1.104 236 K CB 0.330 32.966 32.500 0.227 0.000 0.855 236 K HN 0.510 nan 8.250 nan 0.000 0.531 237 G N 1.126 110.030 108.800 0.173 0.000 2.141 237 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.242 237 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.242 237 G C -0.410 174.551 174.900 0.101 0.000 0.982 237 G CA -0.195 45.033 45.100 0.213 0.000 0.662 237 G HN 0.270 nan 8.290 nan 0.000 0.527 238 Y N 0.407 120.947 120.300 0.400 0.000 2.323 238 Y HA 0.492 5.042 4.550 0.000 0.000 0.331 238 Y C 1.601 177.663 175.900 0.269 0.000 1.092 238 Y CA -0.569 57.757 58.100 0.376 0.000 1.150 238 Y CB 0.981 39.575 38.460 0.224 0.000 1.200 238 Y HN 0.583 nan 8.280 nan 0.000 0.472 239 C N 3.905 123.389 119.300 0.307 0.000 2.601 239 C HA 0.549 5.009 4.460 -0.000 0.000 0.409 239 C C 0.227 175.249 174.990 0.053 0.000 1.293 239 C CA -1.274 57.646 59.018 -0.163 0.000 2.101 239 C CB -0.990 26.534 27.740 -0.360 0.000 2.639 239 C HN 0.765 nan 8.230 nan 0.000 0.592 240 L N 4.240 125.466 121.223 0.006 0.000 2.426 240 L HA 0.444 4.784 4.340 -0.000 0.000 0.271 240 L C 1.008 177.866 176.870 -0.021 0.000 1.169 240 L CA 0.493 55.348 54.840 0.025 0.000 0.836 240 L CB 0.900 42.959 42.059 -0.001 0.000 1.112 240 L HN 0.998 nan 8.230 nan 0.000 0.465 241 T N -2.189 112.347 114.554 -0.030 0.000 2.886 241 T HA 0.348 4.698 4.350 -0.000 0.000 0.292 241 T C 0.083 174.702 174.700 -0.136 0.000 1.012 241 T CA -0.779 61.278 62.100 -0.071 0.000 0.982 241 T CB 1.639 70.513 68.868 0.008 0.000 1.018 241 T HN 0.520 nan 8.240 nan 0.000 0.451 242 S N 0.550 116.099 115.700 -0.253 0.000 3.550 242 S HA -0.160 4.309 4.470 -0.000 0.000 0.372 242 S C -0.108 174.336 174.600 -0.259 0.000 0.966 242 S CA 1.140 59.195 58.200 -0.241 0.000 1.229 242 S CB -1.454 61.737 63.200 -0.015 0.000 0.917 242 S HN 0.965 nan 8.310 nan 0.000 0.496 243 E N -1.047 118.815 120.200 -0.564 0.000 2.331 243 E HA 0.460 4.810 4.350 -0.000 0.000 0.275 243 E C -0.806 175.621 176.600 -0.288 0.000 0.895 243 E CA -0.878 55.378 56.400 -0.241 0.000 0.753 243 E CB 1.114 30.758 29.700 -0.093 0.000 1.216 243 E HN 0.357 nan 8.360 nan 0.000 0.434 244 W N 3.508 124.915 121.300 0.178 0.000 2.202 244 W HA 0.410 5.070 4.660 -0.001 0.000 0.332 244 W C -0.386 176.286 176.519 0.255 0.000 1.263 244 W CA -0.307 57.226 57.345 0.313 0.000 1.223 244 W CB 0.682 30.328 29.460 0.310 0.000 1.128 244 W HN 0.300 nan 8.180 nan 0.000 0.573 245 L N 3.792 125.365 121.223 0.583 0.000 2.505 245 L HA 0.411 4.751 4.340 -0.000 0.000 0.266 245 L C -0.878 176.043 176.870 0.085 0.000 0.954 245 L CA -1.174 53.784 54.840 0.196 0.000 0.852 245 L CB 1.373 43.352 42.059 -0.133 0.000 1.282 245 L HN 0.468 nan 8.230 nan 0.000 0.403 246 K N 1.808 121.952 120.400 -0.426 0.000 2.213 246 K HA 0.719 5.039 4.320 -0.000 0.000 0.270 246 K C -1.314 175.089 176.600 -0.327 0.000 1.002 246 K CA -0.524 55.293 56.287 -0.784 0.000 0.868 246 K CB 1.723 33.086 32.500 -1.895 0.000 1.093 246 K HN 0.520 nan 8.250 nan 0.000 0.454 247 D N 2.680 123.034 120.400 -0.077 0.000 2.686 247 D HA 0.181 4.821 4.640 -0.000 0.000 0.249 247 D C -0.963 175.372 176.300 0.058 0.000 1.260 247 D CA -0.227 53.790 54.000 0.029 0.000 0.910 247 D CB 0.802 41.692 40.800 0.150 0.000 1.323 247 D HN 0.717 nan 8.370 nan 0.000 0.561 248 N N 3.744 122.439 118.700 -0.007 0.000 2.696 248 N HA -0.221 4.519 4.740 -0.000 0.000 0.256 248 N C -0.346 175.147 175.510 -0.028 0.000 1.031 248 N CA 1.333 54.379 53.050 -0.007 0.000 0.730 248 N CB -0.325 38.171 38.487 0.015 0.000 0.894 248 N HN 0.567 nan 8.380 nan 0.000 0.544 249 E N -3.407 116.740 120.200 -0.087 0.000 4.086 249 E HA -0.256 4.094 4.350 -0.000 0.000 0.363 249 E C -0.199 176.321 176.600 -0.132 0.000 0.616 249 E CA 1.726 58.067 56.400 -0.097 0.000 1.293 249 E CB -1.159 28.518 29.700 -0.038 0.000 1.747 249 E HN 0.791 nan 8.360 nan 0.000 0.405 250 K N -0.860 119.463 120.400 -0.128 0.000 2.211 250 K HA 0.565 4.885 4.320 -0.000 0.000 0.237 250 K C -0.411 176.013 176.600 -0.293 0.000 1.002 250 K CA -0.568 55.633 56.287 -0.144 0.000 0.885 250 K CB 0.853 33.275 32.500 -0.130 0.000 1.136 250 K HN -0.139 nan 8.250 nan 0.000 0.448 251 W N 0.908 122.088 121.300 -0.200 0.000 2.587 251 W HA 0.368 5.028 4.660 0.000 0.000 0.324 251 W C -0.977 175.436 176.519 -0.177 0.000 1.040 251 W CA -0.311 57.008 57.345 -0.043 0.000 1.222 251 W CB 0.978 30.420 29.460 -0.031 0.000 1.381 251 W HN 0.398 nan 8.180 nan 0.000 0.483 252 Y N 1.777 122.397 120.300 0.533 0.000 2.524 252 Y HA 0.448 4.998 4.550 -0.000 0.000 0.344 252 Y C -0.979 175.171 175.900 0.417 0.000 1.012 252 Y CA -1.508 56.838 58.100 0.410 0.000 1.068 252 Y CB 1.763 40.479 38.460 0.427 0.000 1.249 252 Y HN 0.274 nan 8.280 nan 0.000 0.468 253 Y N 2.446 122.851 120.300 0.175 0.000 2.326 253 Y HA 0.598 5.148 4.550 -0.000 0.000 0.329 253 Y C -1.806 174.054 175.900 -0.068 0.000 0.973 253 Y CA -1.296 56.680 58.100 -0.207 0.000 1.162 253 Y CB 0.837 38.886 38.460 -0.686 0.000 1.147 253 Y HN 0.546 nan 8.280 nan 0.000 0.456 254 L N 6.882 127.687 121.223 -0.696 0.000 2.265 254 L HA 0.382 4.722 4.340 -0.000 0.000 0.288 254 L C 0.143 176.610 176.870 -0.673 0.000 1.058 254 L CA -0.155 54.421 54.840 -0.440 0.000 0.809 254 L CB 0.834 42.729 42.059 -0.273 0.000 1.179 254 L HN 0.575 nan 8.230 nan 0.000 0.429 255 K N 1.221 121.435 120.400 -0.310 0.000 2.156 255 K HA 0.041 4.361 4.320 -0.000 0.000 0.242 255 K C 0.715 177.240 176.600 -0.125 0.000 1.033 255 K CA -0.096 56.101 56.287 -0.149 0.000 0.878 255 K CB 0.431 32.930 32.500 -0.002 0.000 1.057 255 K HN 0.657 nan 8.250 nan 0.000 0.505 256 D N 0.034 120.408 120.400 -0.043 0.000 2.311 256 D HA -0.197 4.442 4.640 -0.000 0.000 0.212 256 D C 0.837 177.113 176.300 -0.040 0.000 0.972 256 D CA 1.112 55.094 54.000 -0.029 0.000 0.887 256 D CB -0.302 40.500 40.800 0.003 0.000 0.915 256 D HN 0.529 nan 8.370 nan 0.000 0.497 257 N N -0.711 117.953 118.700 -0.060 0.000 2.270 257 N HA 0.124 4.864 4.740 -0.000 0.000 0.198 257 N C 1.550 177.014 175.510 -0.077 0.000 1.117 257 N CA 0.457 53.442 53.050 -0.108 0.000 0.845 257 N CB 0.296 38.712 38.487 -0.119 0.000 0.980 257 N HN 0.322 nan 8.380 nan 0.000 0.486 258 G N -0.908 107.871 108.800 -0.035 0.000 2.225 258 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.254 258 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.254 258 G C 0.265 175.174 174.900 0.015 0.000 0.988 258 G CA 0.171 45.306 45.100 0.058 0.000 0.625 258 G HN 0.832 nan 8.290 nan 0.000 0.527 259 A N 0.810 123.554 122.820 -0.127 0.000 2.401 259 A HA 0.681 5.001 4.320 -0.000 0.000 0.259 259 A C 0.729 178.260 177.584 -0.088 0.000 1.103 259 A CA 0.627 52.492 52.037 -0.287 0.000 0.789 259 A CB 0.319 19.188 19.000 -0.220 0.000 1.035 259 A HN 1.289 nan 8.150 nan 0.000 0.491 260 M N 3.396 123.004 119.600 0.013 0.000 2.269 260 M HA 0.342 4.822 4.480 -0.000 0.000 0.350 260 M C 0.514 176.875 176.300 0.102 0.000 1.429 260 M CA -0.025 55.373 55.300 0.163 0.000 1.063 260 M CB 0.152 32.932 32.600 0.300 0.000 1.841 260 M HN 0.820 nan 8.290 nan 0.000 0.455 261 A N 4.513 127.402 122.820 0.116 0.000 2.425 261 A HA 0.428 4.747 4.320 -0.000 0.000 0.249 261 A C -0.089 177.522 177.584 0.046 0.000 1.084 261 A CA -0.062 52.034 52.037 0.098 0.000 0.781 261 A CB 0.411 19.506 19.000 0.158 0.000 1.019 261 A HN 0.838 nan 8.150 nan 0.000 0.490 262 T N 0.849 115.408 114.554 0.008 0.000 2.879 262 T HA 0.640 4.990 4.350 -0.000 0.000 0.290 262 T C 0.306 174.929 174.700 -0.128 0.000 0.993 262 T CA 0.945 63.003 62.100 -0.070 0.000 0.975 262 T CB 0.920 69.779 68.868 -0.014 0.000 0.981 262 T HN 2.439 nan 8.240 nan 0.000 0.439 263 G N 3.055 111.632 108.800 -0.373 0.000 2.615 263 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 263 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 263 G C -0.784 173.898 174.900 -0.363 0.000 1.339 263 G CA -0.531 44.288 45.100 -0.469 0.000 0.884 263 G HN 0.785 nan 8.290 nan 0.000 0.559 264 W N -0.616 120.713 121.300 0.048 0.000 2.264 264 W HA 0.462 5.122 4.660 0.000 0.000 0.331 264 W C 0.680 177.383 176.519 0.306 0.000 1.364 264 W CA 0.696 58.146 57.345 0.175 0.000 1.253 264 W CB 0.942 30.312 29.460 -0.150 0.000 1.215 264 W HN 0.672 nan 8.180 nan 0.000 0.561 265 V N 6.657 126.942 119.914 0.619 0.000 2.733 265 V HA 0.410 4.530 4.120 -0.000 0.000 0.306 265 V C -1.399 174.717 176.094 0.037 0.000 1.084 265 V CA -1.273 61.202 62.300 0.291 0.000 0.905 265 V CB 1.592 33.488 31.823 0.120 0.000 1.010 265 V HN 0.325 nan 8.190 nan 0.000 0.424 266 L N 7.818 128.796 121.223 -0.408 0.000 2.315 266 L HA 0.562 4.901 4.340 -0.000 0.000 0.283 266 L C -0.438 176.170 176.870 -0.437 0.000 1.089 266 L CA 0.466 54.794 54.840 -0.853 0.000 0.833 266 L CB 1.214 42.641 42.059 -1.054 0.000 1.170 266 L HN 0.519 nan 8.230 nan 0.000 0.442 267 V N 7.423 127.130 119.914 -0.345 0.000 2.275 267 V HA 0.674 4.794 4.120 -0.000 0.000 0.272 267 V C 0.966 176.985 176.094 -0.124 0.000 1.028 267 V CA 0.347 62.457 62.300 -0.316 0.000 0.810 267 V CB -0.095 31.469 31.823 -0.431 0.000 1.043 267 V HN 1.119 nan 8.190 nan 0.000 0.453 268 G N 5.274 114.011 108.800 -0.105 0.000 2.720 268 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.293 268 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.293 268 G C 0.922 175.760 174.900 -0.103 0.000 1.256 268 G CA 0.801 45.870 45.100 -0.052 0.000 0.974 268 G HN 1.483 nan 8.290 nan 0.000 0.551 269 S N 0.709 116.363 115.700 -0.077 0.000 2.650 269 S HA 0.548 5.018 4.470 -0.000 0.000 0.240 269 S C 0.247 174.770 174.600 -0.129 0.000 1.007 269 S CA 0.741 58.880 58.200 -0.103 0.000 0.984 269 S CB 0.624 63.803 63.200 -0.034 0.000 0.910 269 S HN 0.731 nan 8.310 nan 0.000 0.509 270 E N 0.256 120.370 120.200 -0.144 0.000 2.227 270 E HA 0.413 4.763 4.350 -0.000 0.000 0.268 270 E C -1.651 174.802 176.600 -0.246 0.000 0.907 270 E CA -0.802 55.543 56.400 -0.091 0.000 0.786 270 E CB 1.178 30.907 29.700 0.049 0.000 1.191 270 E HN 0.425 nan 8.360 nan 0.000 0.411 271 W N 1.442 122.661 121.300 -0.135 0.000 2.469 271 W HA 0.381 5.041 4.660 -0.000 0.000 0.320 271 W C -0.686 175.684 176.519 -0.249 0.000 1.086 271 W CA -0.266 57.010 57.345 -0.114 0.000 1.211 271 W CB 0.798 30.064 29.460 -0.324 0.000 1.298 271 W HN 0.448 nan 8.180 nan 0.000 0.525 272 Y N 1.692 122.289 120.300 0.495 0.000 2.545 272 Y HA 0.389 4.939 4.550 -0.000 0.000 0.348 272 Y C -1.048 174.970 175.900 0.196 0.000 1.002 272 Y CA -1.488 56.811 58.100 0.331 0.000 1.039 272 Y CB 1.841 40.463 38.460 0.270 0.000 1.271 272 Y HN 0.286 nan 8.280 nan 0.000 0.467 273 Y N 3.925 124.142 120.300 -0.140 0.000 2.331 273 Y HA 0.613 5.163 4.550 -0.000 0.000 0.334 273 Y C -1.389 174.357 175.900 -0.257 0.000 0.960 273 Y CA -1.334 56.406 58.100 -0.600 0.000 1.130 273 Y CB 0.974 38.615 38.460 -1.365 0.000 1.164 273 Y HN 0.455 nan 8.280 nan 0.000 0.458 274 M N 4.858 124.082 119.600 -0.628 0.000 2.404 274 M HA 0.273 4.753 4.480 -0.000 0.000 0.338 274 M C -0.415 175.472 176.300 -0.688 0.000 1.150 274 M CA -0.938 54.104 55.300 -0.431 0.000 1.016 274 M CB 1.127 33.595 32.600 -0.221 0.000 1.672 274 M HN 0.751 nan 8.290 nan 0.000 0.448 275 D N 0.914 121.074 120.400 -0.399 0.000 2.398 275 D HA 0.096 4.736 4.640 -0.000 0.000 0.264 275 D C 0.270 176.437 176.300 -0.222 0.000 1.263 275 D CA -0.215 53.600 54.000 -0.308 0.000 1.037 275 D CB 0.524 41.244 40.800 -0.132 0.000 1.101 275 D HN 0.459 nan 8.370 nan 0.000 0.551 276 D N -1.151 119.177 120.400 -0.120 0.000 2.218 276 D HA -0.155 4.485 4.640 -0.000 0.000 0.204 276 D C 1.553 177.822 176.300 -0.051 0.000 0.976 276 D CA 1.183 55.147 54.000 -0.060 0.000 0.853 276 D CB -0.282 40.513 40.800 -0.009 0.000 0.939 276 D HN 0.365 nan 8.370 nan 0.000 0.481 277 S N -1.069 114.587 115.700 -0.073 0.000 2.593 277 S HA 0.203 4.673 4.470 -0.000 0.000 0.217 277 S C 1.568 176.130 174.600 -0.064 0.000 0.966 277 S CA 1.082 59.231 58.200 -0.084 0.000 0.914 277 S CB 0.009 63.158 63.200 -0.085 0.000 0.776 277 S HN 0.372 nan 8.310 nan 0.000 0.523 278 G N 0.247 109.011 108.800 -0.060 0.000 2.195 278 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.246 278 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.246 278 G C 0.204 175.004 174.900 -0.166 0.000 0.984 278 G CA -0.004 45.109 45.100 0.021 0.000 0.633 278 G HN 1.203 nan 8.290 nan 0.000 0.525 279 A N 0.986 123.617 122.820 -0.315 0.000 2.362 279 A HA 0.710 5.030 4.320 -0.000 0.000 0.276 279 A C 0.679 178.115 177.584 -0.246 0.000 1.153 279 A CA 0.563 52.297 52.037 -0.504 0.000 0.813 279 A CB 0.301 19.091 19.000 -0.350 0.000 1.081 279 A HN 1.268 nan 8.150 nan 0.000 0.507 280 M N 3.836 123.346 119.600 -0.150 0.000 2.251 280 M HA 0.199 4.679 4.480 -0.000 0.000 0.343 280 M C -0.877 175.414 176.300 -0.014 0.000 1.245 280 M CA 0.422 55.721 55.300 -0.001 0.000 1.061 280 M CB 0.164 32.844 32.600 0.133 0.000 1.723 280 M HN 0.401 nan 8.290 nan 0.000 0.449 281 V N 5.361 125.283 119.914 0.014 0.000 2.407 281 V HA 0.369 4.489 4.120 -0.000 0.000 0.278 281 V C 0.501 176.615 176.094 0.032 0.000 1.037 281 V CA -0.557 61.768 62.300 0.042 0.000 0.900 281 V CB 1.217 33.120 31.823 0.134 0.000 0.983 281 V HN 0.994 nan 8.190 nan 0.000 0.459 282 T N 1.712 116.258 114.554 -0.013 0.000 2.936 282 T HA 0.860 5.210 4.350 -0.000 0.000 0.282 282 T C 0.438 175.055 174.700 -0.137 0.000 1.003 282 T CA 0.249 62.292 62.100 -0.096 0.000 1.005 282 T CB 1.660 70.456 68.868 -0.120 0.000 1.097 282 T HN 1.793 nan 8.240 nan 0.000 0.532 283 G N 0.136 108.704 108.800 -0.388 0.000 2.508 283 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.220 283 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.220 283 G C -1.002 173.767 174.900 -0.220 0.000 1.287 283 G CA -0.525 44.309 45.100 -0.443 0.000 0.916 283 G HN 0.941 nan 8.290 nan 0.000 0.574 284 W N 0.129 121.554 121.300 0.207 0.000 2.311 284 W HA 0.539 5.199 4.660 -0.000 0.000 0.310 284 W C 0.218 176.990 176.519 0.422 0.000 1.274 284 W CA -0.509 57.039 57.345 0.339 0.000 1.215 284 W CB 1.489 30.997 29.460 0.079 0.000 1.227 284 W HN 0.360 nan 8.180 nan 0.000 0.523 285 V N 4.158 124.560 119.914 0.814 0.000 2.623 285 V HA 0.294 4.414 4.120 -0.000 0.000 0.304 285 V C -0.274 176.133 176.094 0.522 0.000 1.054 285 V CA -1.670 60.943 62.300 0.521 0.000 0.882 285 V CB 1.588 33.517 31.823 0.176 0.000 1.002 285 V HN 0.389 nan 8.190 nan 0.000 0.424 286 K N 3.091 123.406 120.400 -0.141 0.000 2.172 286 K HA 0.451 4.771 4.320 -0.000 0.000 0.276 286 K C -1.609 174.924 176.600 -0.113 0.000 1.013 286 K CA -0.606 55.285 56.287 -0.661 0.000 0.913 286 K CB 0.942 32.383 32.500 -1.765 0.000 1.055 286 K HN 0.638 nan 8.250 nan 0.000 0.461 287 Y N 5.882 126.012 120.300 -0.284 0.000 2.555 287 Y HA 0.199 4.749 4.550 0.000 0.000 0.326 287 Y C 0.090 175.636 175.900 -0.589 0.000 0.984 287 Y CA -1.061 56.759 58.100 -0.467 0.000 1.298 287 Y CB -0.201 37.593 38.460 -1.111 0.000 1.094 287 Y HN 0.932 nan 8.280 nan 0.000 0.500 288 K N 1.448 121.596 120.400 -0.419 0.000 5.860 288 K HA -0.387 3.933 4.320 -0.000 0.000 0.293 288 K C 0.744 176.939 176.600 -0.675 0.000 0.645 288 K CA 2.137 57.736 56.287 -1.147 0.000 0.970 288 K CB -0.894 30.683 32.500 -1.539 0.000 0.789 288 K HN 0.486 nan 8.250 nan 0.000 0.882 289 N N 1.281 119.718 118.700 -0.439 0.000 2.388 289 N HA 0.050 4.790 4.740 -0.000 0.000 0.176 289 N C -0.259 175.304 175.510 0.090 0.000 1.062 289 N CA 0.379 53.393 53.050 -0.061 0.000 0.895 289 N CB -0.060 38.433 38.487 0.009 0.000 1.018 289 N HN 0.266 nan 8.380 nan 0.000 0.456 290 N N -0.110 118.550 118.700 -0.067 0.000 2.473 290 N HA 0.156 4.896 4.740 -0.000 0.000 0.291 290 N C -0.748 174.772 175.510 0.015 0.000 1.083 290 N CA -0.186 52.904 53.050 0.066 0.000 0.951 290 N CB 0.971 39.400 38.487 -0.096 0.000 1.164 290 N HN 0.038 nan 8.380 nan 0.000 0.480 291 W N 1.169 122.580 121.300 0.185 0.000 2.520 291 W HA 0.380 5.040 4.660 -0.000 0.000 0.323 291 W C -0.590 176.079 176.519 0.250 0.000 1.062 291 W CA -0.532 56.969 57.345 0.261 0.000 1.215 291 W CB 0.862 30.432 29.460 0.183 0.000 1.340 291 W HN 0.373 nan 8.180 nan 0.000 0.516 292 Y N 2.628 123.479 120.300 0.919 0.000 2.376 292 Y HA 0.286 4.836 4.550 -0.000 0.000 0.340 292 Y C -0.917 175.343 175.900 0.600 0.000 0.965 292 Y CA -1.327 57.207 58.100 0.723 0.000 1.078 292 Y CB 1.323 40.118 38.460 0.558 0.000 1.193 292 Y HN 0.257 nan 8.280 nan 0.000 0.452 293 Y N 4.527 124.985 120.300 0.263 0.000 2.356 293 Y HA 0.665 5.215 4.550 -0.000 0.000 0.334 293 Y C -1.151 174.723 175.900 -0.044 0.000 0.958 293 Y CA -1.262 56.638 58.100 -0.333 0.000 1.196 293 Y CB 0.751 38.554 38.460 -1.095 0.000 1.137 293 Y HN 0.640 nan 8.280 nan 0.000 0.485 294 M N 5.526 124.862 119.600 -0.440 0.000 2.383 294 M HA 0.535 5.015 4.480 -0.000 0.000 0.325 294 M C -0.530 175.568 176.300 -0.337 0.000 1.092 294 M CA -0.510 54.673 55.300 -0.195 0.000 0.961 294 M CB 2.335 34.952 32.600 0.028 0.000 1.672 294 M HN 0.707 nan 8.290 nan 0.000 0.438 295 T N -1.424 113.021 114.554 -0.182 0.000 2.883 295 T HA 0.704 5.054 4.350 -0.000 0.000 0.296 295 T C -0.395 174.186 174.700 -0.197 0.000 1.117 295 T CA -0.858 61.125 62.100 -0.196 0.000 1.006 295 T CB 1.449 70.224 68.868 -0.154 0.000 1.191 295 T HN 0.763 nan 8.240 nan 0.000 0.508 296 N N -1.164 117.391 118.700 -0.241 0.000 2.381 296 N HA 0.070 4.810 4.740 -0.000 0.000 0.257 296 N C -0.265 175.079 175.510 -0.277 0.000 1.409 296 N CA -0.607 52.188 53.050 -0.425 0.000 0.836 296 N CB 0.249 38.314 38.487 -0.703 0.000 1.384 296 N HN 0.810 nan 8.380 nan 0.000 0.490 297 E N 2.359 122.473 120.200 -0.144 0.000 2.694 297 E HA -0.106 4.244 4.350 -0.000 0.000 0.250 297 E C -0.132 176.432 176.600 -0.059 0.000 0.963 297 E CA 0.383 56.747 56.400 -0.060 0.000 0.949 297 E CB 0.226 29.903 29.700 -0.038 0.000 0.911 297 E HN 0.221 nan 8.360 nan 0.000 0.500 298 R N 2.971 123.478 120.500 0.012 0.000 3.651 298 R HA -0.217 4.123 4.340 -0.000 0.000 0.292 298 R C 1.002 177.308 176.300 0.011 0.000 1.161 298 R CA 1.020 57.140 56.100 0.034 0.000 0.787 298 R CB -2.534 27.772 30.300 0.010 0.000 1.249 298 R HN 1.000 nan 8.270 nan 0.000 0.476 299 G N -0.207 108.573 108.800 -0.034 0.000 2.166 299 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 299 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 299 G C 0.012 174.629 174.900 -0.471 0.000 0.986 299 G CA 0.484 45.394 45.100 -0.318 0.000 0.683 299 G HN 0.416 nan 8.290 nan 0.000 0.527 300 N N 1.151 119.650 118.700 -0.335 0.000 2.439 300 N HA 0.359 5.099 4.740 -0.000 0.000 0.243 300 N C 0.551 175.843 175.510 -0.363 0.000 1.088 300 N CA 0.109 52.987 53.050 -0.285 0.000 0.940 300 N CB 0.575 38.977 38.487 -0.142 0.000 1.180 300 N HN 0.157 nan 8.380 nan 0.000 0.505 301 M N 2.246 121.562 119.600 -0.473 0.000 2.105 301 M HA 0.311 4.791 4.480 -0.000 0.000 0.350 301 M C -0.113 176.144 176.300 -0.071 0.000 1.308 301 M CA -0.649 54.340 55.300 -0.517 0.000 1.108 301 M CB 0.217 32.202 32.600 -1.026 0.000 1.622 301 M HN -0.032 nan 8.290 nan 0.000 0.468 302 V N 2.092 122.049 119.914 0.071 0.000 2.735 302 V HA 0.593 4.713 4.120 -0.000 0.000 0.310 302 V C -0.227 175.962 176.094 0.158 0.000 1.061 302 V CA -0.655 61.727 62.300 0.137 0.000 0.913 302 V CB 2.255 34.120 31.823 0.069 0.000 1.005 302 V HN 0.891 nan 8.190 nan 0.000 0.428 303 S N 3.838 119.594 115.700 0.092 0.000 2.664 303 S HA 0.396 4.866 4.470 -0.000 0.000 0.262 303 S C -0.602 174.115 174.600 0.196 0.000 1.229 303 S CA -0.719 57.491 58.200 0.017 0.000 1.151 303 S CB 0.084 63.087 63.200 -0.329 0.000 1.054 303 S HN 0.743 nan 8.310 nan 0.000 0.483 304 N N 3.940 122.824 118.700 0.306 0.000 2.401 304 N HA 0.112 4.852 4.740 -0.000 0.000 0.255 304 N C -0.317 175.447 175.510 0.422 0.000 1.110 304 N CA -0.062 53.234 53.050 0.410 0.000 0.949 304 N CB 1.287 40.125 38.487 0.586 0.000 1.110 304 N HN 0.741 nan 8.380 nan 0.000 0.490 305 E N 2.538 122.789 120.200 0.085 0.000 2.175 305 E HA 0.310 4.660 4.350 -0.000 0.000 0.278 305 E C -1.277 175.195 176.600 -0.214 0.000 0.969 305 E CA -0.491 55.843 56.400 -0.110 0.000 0.796 305 E CB 0.613 30.253 29.700 -0.100 0.000 1.104 305 E HN 0.224 nan 8.360 nan 0.000 0.395 306 F N 5.055 125.025 119.950 0.033 0.000 2.496 306 F HA 0.348 4.875 4.527 -0.000 0.000 0.341 306 F C -0.283 175.625 175.800 0.180 0.000 1.134 306 F CA -0.947 57.184 58.000 0.219 0.000 0.968 306 F CB 0.955 40.227 39.000 0.453 0.000 1.205 306 F HN 0.359 nan 8.300 nan 0.000 0.436 307 I N 3.253 123.953 120.570 0.217 0.000 2.371 307 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 307 I C 0.426 176.608 176.117 0.107 0.000 1.028 307 I CA -0.658 60.709 61.300 0.111 0.000 1.345 307 I CB 1.079 39.070 38.000 -0.016 0.000 1.407 307 I HN 0.556 nan 8.210 nan 0.000 0.501 308 K N 3.901 124.272 120.400 -0.049 0.000 2.326 308 K HA 0.230 4.550 4.320 -0.000 0.000 0.275 308 K C -0.266 176.163 176.600 -0.286 0.000 1.018 308 K CA 0.146 56.159 56.287 -0.457 0.000 0.962 308 K CB 0.577 32.747 32.500 -0.550 0.000 0.953 308 K HN 0.619 nan 8.250 nan 0.000 0.475 309 S N 2.499 118.031 115.700 -0.280 0.000 2.614 309 S HA 0.471 4.941 4.470 -0.000 0.000 0.259 309 S C -0.167 174.351 174.600 -0.138 0.000 1.118 309 S CA 0.170 58.253 58.200 -0.194 0.000 1.065 309 S CB 0.430 63.462 63.200 -0.280 0.000 1.121 309 S HN 1.127 nan 8.310 nan 0.000 0.458 310 G N 5.261 113.956 108.800 -0.175 0.000 2.561 310 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.289 310 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.289 310 G C 0.157 174.928 174.900 -0.214 0.000 1.169 310 G CA 0.385 45.401 45.100 -0.140 0.000 0.980 310 G HN 0.648 nan 8.290 nan 0.000 0.550 311 K N 2.016 122.333 120.400 -0.139 0.000 2.410 311 K HA 0.336 4.656 4.320 -0.000 0.000 0.200 311 K C 0.948 177.459 176.600 -0.147 0.000 1.023 311 K CA 0.851 57.064 56.287 -0.123 0.000 1.149 311 K CB 0.578 33.076 32.500 -0.004 0.000 0.859 311 K HN 0.852 nan 8.250 nan 0.000 0.514 312 G N -0.302 108.344 108.800 -0.258 0.000 2.569 312 G HA2 0.496 4.456 3.960 -0.000 0.000 0.300 312 G HA3 0.496 4.456 3.960 -0.000 0.000 0.300 312 G C -1.359 173.301 174.900 -0.399 0.000 1.269 312 G CA -0.571 44.402 45.100 -0.212 0.000 0.959 312 G HN 0.035 nan 8.290 nan 0.000 0.478 313 W N 0.248 121.264 121.300 -0.473 0.000 2.702 313 W HA 0.503 5.163 4.660 0.000 0.000 0.331 313 W C -1.516 174.757 176.519 -0.409 0.000 1.049 313 W CA -0.647 56.440 57.345 -0.429 0.000 1.230 313 W CB 2.422 31.300 29.460 -0.969 0.000 1.408 313 W HN 0.354 nan 8.180 nan 0.000 0.492 314 Y N 2.057 122.410 120.300 0.088 0.000 2.350 314 Y HA 0.239 4.789 4.550 -0.000 0.000 0.338 314 Y C 0.000 175.956 175.900 0.093 0.000 0.961 314 Y CA -1.344 56.813 58.100 0.095 0.000 1.100 314 Y CB 1.090 39.551 38.460 0.001 0.000 1.179 314 Y HN 0.161 nan 8.280 nan 0.000 0.454 315 F N 4.978 124.932 119.950 0.007 0.000 2.572 315 F HA 0.206 4.733 4.527 -0.000 0.000 0.370 315 F C 0.068 175.757 175.800 -0.185 0.000 1.103 315 F CA -0.357 57.396 58.000 -0.412 0.000 1.286 315 F CB 0.460 39.216 39.000 -0.406 0.000 1.105 315 F HN 0.528 nan 8.300 nan 0.000 0.583 316 M N 7.551 126.572 119.600 -0.965 0.000 2.088 316 M HA 0.284 4.764 4.480 -0.000 0.000 0.346 316 M C -0.321 175.368 176.300 -1.018 0.000 1.111 316 M CA -0.446 54.429 55.300 -0.709 0.000 1.017 316 M CB 0.093 32.445 32.600 -0.414 0.000 1.568 316 M HN 0.603 nan 8.290 nan 0.000 0.445 317 N N 2.144 120.537 118.700 -0.512 0.000 2.229 317 N HA 0.071 4.811 4.740 -0.000 0.000 0.242 317 N C 0.651 176.069 175.510 -0.152 0.000 1.327 317 N CA 0.396 53.320 53.050 -0.210 0.000 0.896 317 N CB 0.332 38.825 38.487 0.010 0.000 1.129 317 N HN 0.653 nan 8.380 nan 0.000 0.490 318 T N 0.317 114.854 114.554 -0.028 0.000 2.812 318 T HA -0.042 4.308 4.350 -0.000 0.000 0.264 318 T C 1.013 175.700 174.700 -0.022 0.000 1.042 318 T CA 0.832 62.924 62.100 -0.013 0.000 1.140 318 T CB -0.147 68.736 68.868 0.026 0.000 0.870 318 T HN 0.433 nan 8.240 nan 0.000 0.445 319 N N 1.483 120.174 118.700 -0.016 0.000 2.535 319 N HA 0.115 4.855 4.740 -0.000 0.000 0.203 319 N C 1.269 176.759 175.510 -0.032 0.000 1.301 319 N CA 0.516 53.557 53.050 -0.016 0.000 0.859 319 N CB -0.191 38.293 38.487 -0.005 0.000 1.055 319 N HN 0.574 nan 8.380 nan 0.000 0.457 320 G N 1.143 109.909 108.800 -0.056 0.000 2.283 320 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.280 320 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.280 320 G C -0.130 174.727 174.900 -0.071 0.000 1.029 320 G CA 0.265 45.324 45.100 -0.069 0.000 0.840 320 G HN 0.493 nan 8.290 nan 0.000 0.505 321 E N -0.737 119.421 120.200 -0.071 0.000 2.175 321 E HA 0.601 4.950 4.350 -0.000 0.000 0.278 321 E C 0.614 177.182 176.600 -0.054 0.000 0.969 321 E CA -0.789 55.582 56.400 -0.049 0.000 0.796 321 E CB 0.726 30.415 29.700 -0.017 0.000 1.104 321 E HN 0.276 nan 8.360 nan 0.000 0.395 322 L N 2.554 123.753 121.223 -0.041 0.000 2.357 322 L HA 0.495 4.835 4.340 -0.000 0.000 0.273 322 L C 0.339 177.250 176.870 0.068 0.000 1.080 322 L CA -0.751 54.087 54.840 -0.003 0.000 0.803 322 L CB 1.410 43.430 42.059 -0.063 0.000 1.174 322 L HN 0.602 nan 8.230 nan 0.000 0.443 323 A N 1.366 124.288 122.820 0.169 0.000 2.386 323 A HA 0.129 4.449 4.320 -0.000 0.000 0.248 323 A C 0.445 178.165 177.584 0.227 0.000 1.082 323 A CA -0.372 51.779 52.037 0.190 0.000 0.789 323 A CB 0.198 19.325 19.000 0.213 0.000 1.025 323 A HN 0.847 nan 8.150 nan 0.000 0.490 324 D N 0.276 120.770 120.400 0.157 0.000 2.178 324 D HA -0.044 4.596 4.640 -0.000 0.000 0.202 324 D C 0.111 176.569 176.300 0.263 0.000 0.974 324 D CA 1.414 55.504 54.000 0.150 0.000 0.841 324 D CB 0.002 40.854 40.800 0.086 0.000 0.953 324 D HN 0.485 nan 8.370 nan 0.000 0.478 325 N N 0.418 119.247 118.700 0.215 0.000 2.319 325 N HA 0.285 5.025 4.740 -0.000 0.000 0.305 325 N C -2.626 172.770 175.510 -0.191 0.000 1.103 325 N CA -1.446 51.666 53.050 0.103 0.000 0.815 325 N CB 1.737 40.245 38.487 0.035 0.000 1.288 325 N HN -0.108 nan 8.380 nan 0.000 0.493 326 P HA 0.107 nan 4.420 nan 0.000 0.269 326 P C 0.154 177.245 177.300 -0.347 0.000 1.209 326 P CA 0.052 62.559 63.100 -0.988 0.000 0.776 326 P CB 0.811 32.073 31.700 -0.730 0.000 0.876 327 S N 1.513 117.086 115.700 -0.212 0.000 2.425 327 S HA 0.126 4.596 4.470 -0.000 0.000 0.225 327 S C 0.571 175.261 174.600 0.150 0.000 1.024 327 S CA 0.661 58.913 58.200 0.086 0.000 0.951 327 S CB -0.588 62.855 63.200 0.405 0.000 0.796 327 S HN 0.695 nan 8.310 nan 0.000 0.498 328 F N -0.891 119.064 119.950 0.009 0.000 2.668 328 F HA 0.647 5.173 4.527 -0.000 0.000 0.309 328 F C 0.281 176.126 175.800 0.074 0.000 1.117 328 F CA -0.657 57.314 58.000 -0.048 0.000 0.951 328 F CB 0.952 39.821 39.000 -0.219 0.000 1.323 328 F HN -0.106 nan 8.300 nan 0.000 0.451 329 T N -2.662 112.087 114.554 0.323 0.000 2.958 329 T HA 0.237 4.587 4.350 -0.000 0.000 0.256 329 T C 0.159 175.067 174.700 0.347 0.000 0.983 329 T CA -0.038 62.272 62.100 0.350 0.000 0.924 329 T CB 0.000 68.968 68.868 0.167 0.000 1.136 329 T HN 0.694 nan 8.240 nan 0.000 0.506 330 K N 2.300 122.800 120.400 0.166 0.000 2.263 330 K HA 0.276 4.596 4.320 -0.000 0.000 0.272 330 K C -0.567 175.826 176.600 -0.345 0.000 1.033 330 K CA -0.365 55.897 56.287 -0.040 0.000 0.884 330 K CB 0.750 33.188 32.500 -0.105 0.000 1.107 330 K HN 0.268 nan 8.250 nan 0.000 0.460 331 E N 5.193 125.146 120.200 -0.411 0.000 2.413 331 E HA 0.053 4.403 4.350 -0.000 0.000 0.263 331 E C -1.988 173.994 176.600 -1.030 0.000 1.015 331 E CA -1.572 54.314 56.400 -0.857 0.000 0.916 331 E CB 0.383 29.819 29.700 -0.440 0.000 0.947 331 E HN 0.537 nan 8.360 nan 0.000 0.440 332 P HA -0.020 nan 4.420 nan 0.000 0.274 332 P C -0.477 176.249 177.300 -0.957 0.000 1.237 332 P CA -0.135 62.069 63.100 -1.492 0.000 0.793 332 P CB 0.629 30.807 31.700 -2.536 0.000 0.977 333 D N 0.951 121.028 120.400 -0.538 0.000 2.619 333 D HA 0.243 4.882 4.640 -0.000 0.000 0.224 333 D C 0.578 176.829 176.300 -0.083 0.000 1.133 333 D CA 0.156 54.017 54.000 -0.231 0.000 1.017 333 D CB -0.250 40.462 40.800 -0.147 0.000 1.077 333 D HN 0.437 nan 8.370 nan 0.000 0.503 334 G N 0.611 109.432 108.800 0.033 0.000 2.938 334 G HA2 0.416 4.376 3.960 -0.000 0.000 0.258 334 G HA3 0.416 4.376 3.960 -0.000 0.000 0.258 334 G C -0.747 174.362 174.900 0.348 0.000 1.356 334 G CA -0.623 44.647 45.100 0.285 0.000 1.052 334 G HN 0.333 nan 8.290 nan 0.000 0.550 335 L N 0.854 122.266 121.223 0.315 0.000 2.319 335 L HA 0.431 4.771 4.340 -0.000 0.000 0.280 335 L C -0.274 176.627 176.870 0.051 0.000 1.099 335 L CA -0.560 54.363 54.840 0.137 0.000 0.828 335 L CB 0.468 42.566 42.059 0.064 0.000 1.150 335 L HN 0.186 nan 8.230 nan 0.000 0.442 336 I N 4.811 125.369 120.570 -0.020 0.000 2.342 336 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 336 I C 0.471 176.521 176.117 -0.111 0.000 1.010 336 I CA -0.162 61.068 61.300 -0.118 0.000 1.308 336 I CB 0.871 38.810 38.000 -0.100 0.000 1.400 336 I HN 0.736 nan 8.210 nan 0.000 0.488 337 T N 2.455 116.934 114.554 -0.126 0.000 2.924 337 T HA 0.666 5.016 4.350 -0.000 0.000 0.291 337 T C 0.291 174.976 174.700 -0.024 0.000 1.045 337 T CA -0.581 61.481 62.100 -0.062 0.000 1.015 337 T CB 2.310 71.107 68.868 -0.119 0.000 1.103 337 T HN 0.400 nan 8.240 nan 0.000 0.496 338 V N -2.276 117.665 119.914 0.045 0.000 3.276 338 V HA 0.819 4.939 4.120 -0.000 0.000 0.319 338 V C 0.216 176.334 176.094 0.040 0.000 1.476 338 V CA 0.181 62.482 62.300 0.001 0.000 1.097 338 V CB -0.742 31.205 31.823 0.207 0.000 0.988 338 V HN 1.439 nan 8.190 nan 0.000 0.473 339 A N 0.000 122.885 122.820 0.108 0.000 2.254 339 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 339 A CA 0.000 52.129 52.037 0.153 0.000 0.836 339 A CB 0.000 19.100 19.000 0.167 0.000 0.831 339 A HN 0.000 nan 8.150 nan 0.000 0.486