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 2ixv_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKKNDLFVDV SSHNGYDITG ILEQMGTTNT IIKISESTTY LNPCLSAQVE DATA SEQUENCE QSNPIGFYHF ARFGGDVAEA EREAQFFLDN VPMQVKYLVL DYQDDPSGDA 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 0.000 176.213 176.094 0.198 0.000 1.182 2 V CA 0.000 62.395 62.300 0.158 0.000 1.235 2 V CB 0.000 31.906 31.823 0.138 0.000 1.184 3 K N 0.578 121.087 120.400 0.182 0.000 2.352 3 K HA 0.599 4.919 4.320 0.000 0.000 0.240 3 K C -0.646 176.086 176.600 0.220 0.000 1.017 3 K CA -0.984 55.416 56.287 0.189 0.000 0.851 3 K CB 1.933 34.519 32.500 0.144 0.000 1.261 3 K HN 0.872 nan 8.250 nan 0.000 0.451 4 K N 1.923 122.458 120.400 0.226 0.000 2.569 4 K HA -0.111 4.209 4.320 0.000 0.000 0.280 4 K C 0.220 176.970 176.600 0.251 0.000 0.984 4 K CA 0.616 57.055 56.287 0.254 0.000 1.064 4 K CB -0.004 32.646 32.500 0.250 0.000 0.866 4 K HN 0.576 nan 8.250 nan 0.000 0.492 5 N N 0.494 119.351 118.700 0.262 0.000 2.936 5 N HA -0.192 4.548 4.740 0.000 0.000 0.236 5 N C -0.518 175.111 175.510 0.198 0.000 0.930 5 N CA 1.159 54.346 53.050 0.229 0.000 0.966 5 N CB -0.880 37.750 38.487 0.239 0.000 1.090 5 N HN 0.657 nan 8.380 nan 0.000 0.592 6 D N 0.818 121.340 120.400 0.203 0.000 2.361 6 D HA 0.374 5.014 4.640 0.000 0.000 0.239 6 D C 0.847 177.249 176.300 0.170 0.000 1.200 6 D CA 0.250 54.352 54.000 0.170 0.000 0.915 6 D CB 0.756 41.655 40.800 0.164 0.000 1.170 6 D HN 0.119 nan 8.370 nan 0.000 0.444 7 L N 0.771 122.077 121.223 0.138 0.000 2.323 7 L HA 0.630 4.970 4.340 0.000 0.000 0.265 7 L C -0.520 176.427 176.870 0.127 0.000 1.012 7 L CA -1.026 53.870 54.840 0.095 0.000 0.820 7 L CB 1.358 43.471 42.059 0.091 0.000 1.334 7 L HN 0.373 nan 8.230 nan 0.000 0.427 8 F N -0.422 119.475 119.950 -0.089 0.000 2.693 8 F HA 0.781 5.308 4.527 0.000 0.000 0.309 8 F C -1.667 174.065 175.800 -0.113 0.000 1.129 8 F CA -1.014 56.893 58.000 -0.156 0.000 0.948 8 F CB 1.032 39.836 39.000 -0.326 0.000 1.315 8 F HN 0.040 nan 8.300 nan 0.000 0.447 9 V N 1.921 121.913 119.914 0.131 0.000 2.667 9 V HA 0.466 4.586 4.120 0.000 0.000 0.308 9 V C -1.043 175.172 176.094 0.201 0.000 1.048 9 V CA -0.643 61.701 62.300 0.073 0.000 0.928 9 V CB 1.930 33.744 31.823 -0.015 0.000 1.004 9 V HN 0.893 nan 8.190 nan 0.000 0.444 10 D N 2.900 123.427 120.400 0.211 0.000 2.350 10 D HA 0.635 5.275 4.640 0.000 0.000 0.245 10 D C -0.735 175.697 176.300 0.220 0.000 1.036 10 D CA -0.357 53.824 54.000 0.301 0.000 0.848 10 D CB 2.611 43.689 40.800 0.464 0.000 1.307 10 D HN 0.455 nan 8.370 nan 0.000 0.469 11 V N -1.141 118.917 119.914 0.239 0.000 3.102 11 V HA 0.877 4.997 4.120 0.000 0.000 0.312 11 V C -0.252 175.948 176.094 0.177 0.000 1.135 11 V CA -0.611 61.782 62.300 0.155 0.000 1.022 11 V CB 1.286 33.135 31.823 0.044 0.000 1.056 11 V HN 0.960 nan 8.190 nan 0.000 0.436 12 S N -0.034 115.731 115.700 0.108 0.000 2.880 12 S HA 0.470 4.940 4.470 0.000 0.000 0.308 12 S C 1.091 175.701 174.600 0.017 0.000 1.195 12 S CA 0.138 58.373 58.200 0.058 0.000 0.866 12 S CB 0.810 64.076 63.200 0.109 0.000 1.254 12 S HN 2.224 nan 8.310 nan 0.000 0.571 13 S N -0.006 115.702 115.700 0.013 0.000 2.469 13 S HA -0.188 4.282 4.470 0.000 0.000 0.238 13 S C 1.552 176.168 174.600 0.027 0.000 0.998 13 S CA 1.649 59.826 58.200 -0.039 0.000 0.957 13 S CB -0.991 62.217 63.200 0.014 0.000 0.764 13 S HN 0.825 nan 8.310 nan 0.000 0.514 14 H N 2.581 121.622 119.070 -0.048 0.000 2.518 14 H HA 0.153 4.709 4.556 0.000 0.000 0.289 14 H C 1.275 176.584 175.328 -0.032 0.000 1.051 14 H CA 1.207 57.233 56.048 -0.037 0.000 1.280 14 H CB -0.424 29.320 29.762 -0.029 0.000 1.380 14 H HN 0.511 nan 8.280 nan 0.000 0.566 15 N N -0.062 118.637 118.700 -0.003 0.000 2.236 15 N HA 0.125 4.865 4.740 0.000 0.000 0.196 15 N C 0.722 176.185 175.510 -0.078 0.000 1.114 15 N CA 0.684 53.688 53.050 -0.078 0.000 0.859 15 N CB 1.091 39.532 38.487 -0.076 0.000 0.982 15 N HN 0.429 nan 8.380 nan 0.000 0.493 16 G N 1.195 109.933 108.800 -0.103 0.000 2.750 16 G HA2 -0.323 3.637 3.960 0.000 0.000 0.228 16 G HA3 -0.323 3.637 3.960 0.000 0.000 0.228 16 G C -0.081 174.674 174.900 -0.242 0.000 1.367 16 G CA -0.227 44.785 45.100 -0.147 0.000 0.871 16 G HN 0.308 nan 8.290 nan 0.000 0.560 17 Y N 0.588 120.891 120.300 0.005 0.000 2.490 17 Y HA 0.387 4.937 4.550 -0.000 0.000 0.281 17 Y C 1.311 177.206 175.900 -0.007 0.000 1.174 17 Y CA 0.805 58.906 58.100 0.001 0.000 1.295 17 Y CB 0.550 39.011 38.460 0.001 0.000 1.062 17 Y HN 0.545 nan 8.280 nan 0.000 0.522 18 D N 0.571 121.025 120.400 0.091 0.000 2.473 18 D HA 0.237 4.877 4.640 0.000 0.000 0.253 18 D C 0.091 176.381 176.300 -0.016 0.000 1.233 18 D CA -0.442 53.582 54.000 0.040 0.000 0.908 18 D CB 0.553 41.378 40.800 0.042 0.000 1.170 18 D HN 0.271 nan 8.370 nan 0.000 0.558 19 I N 1.001 121.547 120.570 -0.040 0.000 3.974 19 I HA 0.199 4.369 4.170 0.000 0.000 0.334 19 I C 1.345 177.398 176.117 -0.107 0.000 1.437 19 I CA -0.288 60.955 61.300 -0.095 0.000 1.113 19 I CB 0.217 38.153 38.000 -0.106 0.000 1.063 19 I HN 0.238 nan 8.210 nan 0.000 0.400 20 T N -0.893 113.623 114.554 -0.065 0.000 2.720 20 T HA -0.091 4.259 4.350 0.000 0.000 0.268 20 T C 1.966 176.620 174.700 -0.077 0.000 1.037 20 T CA 1.525 63.590 62.100 -0.058 0.000 1.144 20 T CB -1.089 67.761 68.868 -0.030 0.000 0.864 20 T HN 0.468 nan 8.240 nan 0.000 0.444 21 G N 2.811 111.564 108.800 -0.078 0.000 2.480 21 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 21 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 21 G C 1.630 176.451 174.900 -0.133 0.000 1.200 21 G CA 1.114 46.169 45.100 -0.076 0.000 0.782 21 G HN 0.776 nan 8.290 nan 0.000 0.554 22 I N -1.231 119.178 120.570 -0.267 0.000 2.361 22 I HA -0.048 4.122 4.170 0.000 0.000 0.251 22 I C 2.471 178.282 176.117 -0.511 0.000 1.133 22 I CA 1.047 61.981 61.300 -0.609 0.000 1.413 22 I CB -0.356 36.939 38.000 -1.174 0.000 1.073 22 I HN 0.100 nan 8.210 nan 0.000 0.424 23 L N 0.887 121.931 121.223 -0.299 0.000 2.156 23 L HA -0.082 4.258 4.340 0.000 0.000 0.208 23 L C 2.650 179.472 176.870 -0.080 0.000 1.095 23 L CA 1.287 56.024 54.840 -0.172 0.000 0.770 23 L CB -0.582 41.408 42.059 -0.116 0.000 0.914 23 L HN 0.284 nan 8.230 nan 0.000 0.439 24 E N -0.140 120.021 120.200 -0.065 0.000 2.072 24 E HA -0.219 4.131 4.350 0.000 0.000 0.190 24 E C 2.224 178.832 176.600 0.013 0.000 0.982 24 E CA 0.912 57.300 56.400 -0.019 0.000 0.803 24 E CB -0.017 29.673 29.700 -0.016 0.000 0.755 24 E HN 0.542 nan 8.360 nan 0.000 0.453 25 Q N 0.094 119.910 119.800 0.027 0.000 2.050 25 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 25 Q C 2.141 178.228 176.000 0.146 0.000 0.980 25 Q CA 1.381 57.246 55.803 0.105 0.000 0.840 25 Q CB -0.138 28.721 28.738 0.202 0.000 0.898 25 Q HN 0.173 nan 8.270 nan 0.000 0.424 26 M N -0.670 119.030 119.600 0.167 0.000 2.229 26 M HA 0.005 4.485 4.480 0.000 0.000 0.264 26 M C 0.982 177.341 176.300 0.099 0.000 1.063 26 M CA 1.960 57.370 55.300 0.183 0.000 1.114 26 M CB -0.050 32.650 32.600 0.166 0.000 1.387 26 M HN 0.354 nan 8.290 nan 0.000 0.420 27 G N -0.517 108.317 108.800 0.057 0.000 2.130 27 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 27 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 27 G C 0.326 175.249 174.900 0.039 0.000 0.999 27 G CA 0.376 45.504 45.100 0.045 0.000 0.686 27 G HN 0.756 nan 8.290 nan 0.000 0.515 28 T N -1.578 112.993 114.554 0.028 0.000 2.853 28 T HA 0.633 4.983 4.350 0.000 0.000 0.311 28 T C 1.061 175.762 174.700 0.003 0.000 1.307 28 T CA 1.117 63.232 62.100 0.025 0.000 1.019 28 T CB 1.344 70.240 68.868 0.046 0.000 1.264 28 T HN 0.954 nan 8.240 nan 0.000 0.497 29 T N -0.061 114.494 114.554 0.002 0.000 3.054 29 T HA 0.300 4.650 4.350 0.000 0.000 0.255 29 T C 0.383 175.073 174.700 -0.016 0.000 1.035 29 T CA -0.385 61.707 62.100 -0.013 0.000 0.941 29 T CB -0.250 68.611 68.868 -0.011 0.000 1.026 29 T HN 0.453 nan 8.240 nan 0.000 0.533 30 N N 4.010 122.710 118.700 -0.001 0.000 2.452 30 N HA 0.262 5.002 4.740 0.000 0.000 0.266 30 N C 0.102 175.606 175.510 -0.010 0.000 1.209 30 N CA 0.436 53.474 53.050 -0.020 0.000 0.929 30 N CB 1.235 39.730 38.487 0.013 0.000 1.063 30 N HN 0.707 nan 8.380 nan 0.000 0.472 31 T N -1.168 113.333 114.554 -0.088 0.000 2.883 31 T HA 0.705 5.055 4.350 0.000 0.000 0.296 31 T C -0.181 174.408 174.700 -0.185 0.000 1.117 31 T CA -0.831 61.234 62.100 -0.059 0.000 1.006 31 T CB 1.336 70.182 68.868 -0.036 0.000 1.191 31 T HN 0.240 nan 8.240 nan 0.000 0.508 32 I N 1.748 122.282 120.570 -0.060 0.000 2.468 32 I HA 0.409 4.579 4.170 0.000 0.000 0.284 32 I C -0.952 175.295 176.117 0.217 0.000 1.038 32 I CA -0.904 60.366 61.300 -0.051 0.000 1.083 32 I CB 1.588 39.538 38.000 -0.084 0.000 1.223 32 I HN 0.578 nan 8.210 nan 0.000 0.443 33 I N 5.791 126.474 120.570 0.188 0.000 2.412 33 I HA 0.302 4.472 4.170 0.000 0.000 0.296 33 I C 0.292 176.526 176.117 0.195 0.000 0.987 33 I CA -0.771 60.685 61.300 0.261 0.000 1.180 33 I CB 1.716 39.886 38.000 0.282 0.000 1.340 33 I HN 0.475 nan 8.210 nan 0.000 0.455 34 K N 5.225 125.494 120.400 -0.218 0.000 2.412 34 K HA 0.261 4.581 4.320 0.000 0.000 0.281 34 K C 0.185 176.680 176.600 -0.176 0.000 1.027 34 K CA 0.130 55.977 56.287 -0.732 0.000 0.989 34 K CB 0.804 32.783 32.500 -0.869 0.000 0.935 34 K HN 0.625 nan 8.250 nan 0.000 0.475 35 I N 1.535 122.073 120.570 -0.054 0.000 3.136 35 I HA -0.048 4.122 4.170 0.000 0.000 0.262 35 I C 0.414 176.555 176.117 0.039 0.000 1.132 35 I CA 0.139 61.459 61.300 0.033 0.000 1.450 35 I CB 0.532 38.637 38.000 0.175 0.000 1.315 35 I HN 0.711 nan 8.210 nan 0.000 0.460 36 S N -0.368 115.412 115.700 0.133 0.000 2.720 36 S HA 0.636 5.106 4.470 0.000 0.000 0.287 36 S C -0.838 173.850 174.600 0.148 0.000 1.168 36 S CA -0.686 57.680 58.200 0.276 0.000 0.832 36 S CB 2.851 66.291 63.200 0.400 0.000 1.166 36 S HN 0.203 nan 8.310 nan 0.000 0.493 37 E N -0.014 120.376 120.200 0.317 0.000 2.354 37 E HA 0.507 4.857 4.350 0.000 0.000 0.283 37 E C -0.223 176.557 176.600 0.301 0.000 0.938 37 E CA -0.078 56.348 56.400 0.043 0.000 0.777 37 E CB 1.834 31.552 29.700 0.028 0.000 1.222 37 E HN 0.992 nan 8.360 nan 0.000 0.423 38 S N 1.848 117.709 115.700 0.268 0.000 3.525 38 S HA -0.297 4.173 4.470 0.000 0.000 0.629 38 S C 0.795 175.620 174.600 0.374 0.000 2.621 38 S CA 2.071 60.459 58.200 0.313 0.000 3.752 38 S CB -1.503 61.794 63.200 0.162 0.000 0.260 38 S HN 1.151 nan 8.310 nan 0.000 1.214 39 T N -1.839 112.737 114.554 0.037 0.000 3.084 39 T HA 0.469 4.819 4.350 0.000 0.000 0.270 39 T C 0.891 174.920 174.700 -1.118 0.000 1.008 39 T CA 0.987 62.837 62.100 -0.417 0.000 0.900 39 T CB 0.129 68.885 68.868 -0.187 0.000 1.084 39 T HN 1.252 nan 8.240 nan 0.000 0.538 40 T N -2.469 111.754 114.554 -0.550 0.000 3.041 40 T HA 0.302 4.652 4.350 0.000 0.000 0.276 40 T C -0.248 174.509 174.700 0.094 0.000 0.948 40 T CA -0.479 61.428 62.100 -0.321 0.000 0.885 40 T CB -0.325 68.480 68.868 -0.105 0.000 1.175 40 T HN 0.372 nan 8.240 nan 0.000 0.529 41 Y N 1.856 122.262 120.300 0.176 0.000 2.330 41 Y HA 0.716 5.266 4.550 0.000 0.000 0.336 41 Y C -1.222 174.877 175.900 0.332 0.000 1.036 41 Y CA -1.519 56.713 58.100 0.220 0.000 1.125 41 Y CB 0.967 39.490 38.460 0.105 0.000 1.194 41 Y HN 0.134 nan 8.280 nan 0.000 0.469 42 L N 5.789 126.667 121.223 -0.575 0.000 2.385 42 L HA 0.303 4.643 4.340 0.000 0.000 0.273 42 L C -0.722 175.702 176.870 -0.743 0.000 0.990 42 L CA -1.193 53.392 54.840 -0.424 0.000 0.821 42 L CB 1.767 43.721 42.059 -0.174 0.000 1.279 42 L HN 0.679 nan 8.230 nan 0.000 0.412 43 N N 5.460 123.941 118.700 -0.366 0.000 2.429 43 N HA 0.057 4.797 4.740 0.000 0.000 0.271 43 N C -1.486 173.922 175.510 -0.170 0.000 1.272 43 N CA -1.264 51.676 53.050 -0.184 0.000 0.921 43 N CB 0.856 39.316 38.487 -0.045 0.000 1.128 43 N HN 0.347 nan 8.380 nan 0.000 0.481 44 P HA -0.008 nan 4.420 nan 0.000 0.230 44 P C 0.235 177.528 177.300 -0.012 0.000 1.158 44 P CA 0.540 63.617 63.100 -0.038 0.000 0.769 44 P CB 0.052 31.785 31.700 0.055 0.000 0.807 45 C N -0.979 118.199 119.300 -0.202 0.000 2.697 45 C HA 0.161 4.621 4.460 0.000 0.000 0.267 45 C C 2.490 177.429 174.990 -0.085 0.000 1.278 45 C CA -0.426 58.406 59.018 -0.310 0.000 1.708 45 C CB -2.030 25.385 27.740 -0.542 0.000 1.860 45 C HN 0.165 nan 8.230 nan 0.000 0.589 46 L N 3.066 124.261 121.223 -0.047 0.000 1.978 46 L HA -0.212 4.128 4.340 0.000 0.000 0.218 46 L C 2.767 179.656 176.870 0.032 0.000 1.075 46 L CA 2.916 57.753 54.840 -0.005 0.000 0.767 46 L CB -0.940 41.091 42.059 -0.046 0.000 0.890 46 L HN 0.429 nan 8.230 nan 0.000 0.434 47 S N -0.491 115.226 115.700 0.029 0.000 2.370 47 S HA -0.202 4.268 4.470 0.000 0.000 0.226 47 S C 2.107 176.745 174.600 0.064 0.000 1.033 47 S CA 1.212 59.438 58.200 0.043 0.000 1.011 47 S CB -1.282 61.940 63.200 0.038 0.000 0.852 47 S HN 0.602 nan 8.310 nan 0.000 0.457 48 A N 1.840 124.712 122.820 0.087 0.000 1.858 48 A HA -0.127 4.194 4.320 0.000 0.000 0.216 48 A C 2.380 180.000 177.584 0.060 0.000 1.190 48 A CA 1.612 53.706 52.037 0.095 0.000 0.617 48 A CB -0.965 18.142 19.000 0.177 0.000 0.827 48 A HN 0.665 nan 8.150 nan 0.000 0.443 49 Q N -0.549 119.277 119.800 0.042 0.000 2.170 49 Q HA -0.103 4.237 4.340 0.000 0.000 0.203 49 Q C 2.108 178.142 176.000 0.056 0.000 0.976 49 Q CA 1.509 57.330 55.803 0.031 0.000 0.858 49 Q CB -0.345 28.404 28.738 0.018 0.000 0.907 49 Q HN 0.496 nan 8.270 nan 0.000 0.433 50 V N 1.005 120.973 119.914 0.090 0.000 2.270 50 V HA -0.219 3.902 4.120 0.000 0.000 0.245 50 V C 2.312 178.448 176.094 0.071 0.000 1.043 50 V CA 1.666 64.036 62.300 0.116 0.000 1.014 50 V CB -0.484 31.437 31.823 0.163 0.000 0.645 50 V HN 0.353 nan 8.190 nan 0.000 0.447 51 E N 0.431 120.667 120.200 0.059 0.000 2.130 51 E HA -0.271 4.079 4.350 0.000 0.000 0.196 51 E C 2.102 178.720 176.600 0.030 0.000 0.998 51 E CA 1.691 58.117 56.400 0.043 0.000 0.806 51 E CB -0.139 29.586 29.700 0.041 0.000 0.738 51 E HN 0.715 nan 8.360 nan 0.000 0.459 52 Q N -0.062 119.753 119.800 0.026 0.000 2.403 52 Q HA 0.044 4.385 4.340 0.000 0.000 0.203 52 Q C 0.633 176.633 176.000 -0.000 0.000 0.932 52 Q CA 0.209 56.019 55.803 0.010 0.000 0.945 52 Q CB 0.490 29.231 28.738 0.005 0.000 1.045 52 Q HN 0.152 nan 8.270 nan 0.000 0.511 53 S N -0.835 114.868 115.700 0.006 0.000 2.903 53 S HA 0.412 4.882 4.470 0.000 0.000 0.314 53 S C -0.991 173.606 174.600 -0.006 0.000 1.177 53 S CA -1.037 57.159 58.200 -0.007 0.000 0.859 53 S CB 1.044 64.233 63.200 -0.018 0.000 1.265 53 S HN 0.080 nan 8.310 nan 0.000 0.584 54 N N 2.177 120.863 118.700 -0.023 0.000 2.851 54 N HA 0.438 5.178 4.740 0.000 0.000 0.248 54 N C -2.953 172.511 175.510 -0.076 0.000 1.221 54 N CA -1.861 51.171 53.050 -0.030 0.000 0.847 54 N CB 1.311 39.785 38.487 -0.021 0.000 1.150 54 N HN 0.384 nan 8.380 nan 0.000 0.507 55 P HA 0.054 nan 4.420 nan 0.000 0.268 55 P C 0.620 177.769 177.300 -0.252 0.000 1.204 55 P CA -0.011 62.942 63.100 -0.246 0.000 0.768 55 P CB 0.919 32.385 31.700 -0.390 0.000 0.842 56 I N -0.385 120.000 120.570 -0.309 0.000 4.018 56 I HA 0.512 4.682 4.170 0.000 0.000 0.337 56 I C 0.571 176.594 176.117 -0.156 0.000 1.327 56 I CA -0.202 60.973 61.300 -0.208 0.000 1.100 56 I CB 0.400 38.227 38.000 -0.288 0.000 1.025 56 I HN 0.388 nan 8.210 nan 0.000 0.396 57 G N 0.713 109.290 108.800 -0.371 0.000 2.349 57 G HA2 0.503 4.463 3.960 0.000 0.000 0.294 57 G HA3 0.503 4.463 3.960 0.000 0.000 0.294 57 G C -1.881 172.719 174.900 -0.500 0.000 1.380 57 G CA -0.649 44.305 45.100 -0.242 0.000 0.811 57 G HN 0.059 nan 8.290 nan 0.000 0.519 58 F N -0.393 119.723 119.950 0.278 0.000 2.613 58 F HA 0.748 5.275 4.527 -0.000 0.000 0.314 58 F C -0.280 175.895 175.800 0.625 0.000 1.075 58 F CA -0.855 57.358 58.000 0.354 0.000 0.945 58 F CB 2.549 41.706 39.000 0.262 0.000 1.310 58 F HN 0.742 nan 8.300 nan 0.000 0.467 59 Y N -0.478 120.191 120.300 0.615 0.000 2.576 59 Y HA 0.760 5.310 4.550 0.000 0.000 0.346 59 Y C -1.656 174.270 175.900 0.042 0.000 1.018 59 Y CA -1.385 56.947 58.100 0.386 0.000 1.050 59 Y CB 1.444 40.088 38.460 0.307 0.000 1.280 59 Y HN 0.678 nan 8.280 nan 0.000 0.474 60 H N 2.409 121.370 119.070 -0.181 0.000 2.589 60 H HA 0.421 4.977 4.556 0.000 0.000 0.351 60 H C -2.134 173.211 175.328 0.028 0.000 1.074 60 H CA -1.265 54.553 56.048 -0.383 0.000 1.203 60 H CB 1.261 30.421 29.762 -1.003 0.000 1.558 60 H HN 0.749 nan 8.280 nan 0.000 0.522 61 F N 4.737 124.392 119.950 -0.492 0.000 2.413 61 F HA 0.513 5.040 4.527 -0.000 0.000 0.359 61 F C 0.062 175.596 175.800 -0.444 0.000 1.122 61 F CA -0.448 57.368 58.000 -0.307 0.000 1.160 61 F CB 0.034 38.910 39.000 -0.208 0.000 1.146 61 F HN 0.753 nan 8.300 nan 0.000 0.514 62 A N 6.368 128.860 122.820 -0.547 0.000 2.440 62 A HA 0.409 4.729 4.320 0.000 0.000 0.251 62 A C 0.748 178.082 177.584 -0.415 0.000 1.089 62 A CA -0.377 51.422 52.037 -0.397 0.000 0.779 62 A CB 0.404 19.025 19.000 -0.631 0.000 1.022 62 A HN 0.837 nan 8.150 nan 0.000 0.492 63 R N 1.891 122.292 120.500 -0.165 0.000 2.549 63 R HA 0.076 4.416 4.340 0.000 0.000 0.361 63 R C 0.405 176.713 176.300 0.014 0.000 0.969 63 R CA 0.240 56.301 56.100 -0.064 0.000 1.158 63 R CB -0.299 30.051 30.300 0.083 0.000 1.456 63 R HN 0.872 nan 8.270 nan 0.000 0.540 64 F N -0.763 119.287 119.950 0.167 0.000 2.661 64 F HA 0.320 4.847 4.527 -0.000 0.000 0.298 64 F C 1.286 177.191 175.800 0.174 0.000 1.137 64 F CA 0.039 58.142 58.000 0.172 0.000 1.454 64 F CB -0.425 38.691 39.000 0.193 0.000 1.103 64 F HN 0.117 nan 8.300 nan 0.000 0.577 65 G N 1.042 109.936 108.800 0.155 0.000 2.620 65 G HA2 -0.302 3.658 3.960 0.000 0.000 0.315 65 G HA3 -0.302 3.658 3.960 0.000 0.000 0.315 65 G C 1.121 176.297 174.900 0.459 0.000 1.179 65 G CA 0.366 45.618 45.100 0.253 0.000 0.971 65 G HN 1.089 nan 8.290 nan 0.000 0.544 66 G N -0.057 108.938 108.800 0.325 0.000 3.651 66 G HA2 0.423 4.383 3.960 0.000 0.000 0.279 66 G HA3 0.423 4.383 3.960 0.000 0.000 0.279 66 G C -0.083 174.938 174.900 0.202 0.000 1.024 66 G CA 1.064 46.320 45.100 0.260 0.000 0.813 66 G HN 0.677 nan 8.290 nan 0.000 0.518 67 D N 1.335 121.883 120.400 0.247 0.000 2.393 67 D HA 0.201 4.841 4.640 0.000 0.000 0.232 67 D C 1.590 177.933 176.300 0.072 0.000 1.192 67 D CA -0.281 53.811 54.000 0.153 0.000 0.882 67 D CB 1.688 42.590 40.800 0.171 0.000 1.038 67 D HN -0.074 nan 8.370 nan 0.000 0.499 68 V N 4.395 124.319 119.914 0.017 0.000 2.343 68 V HA -0.263 3.857 4.120 0.000 0.000 0.247 68 V C 2.501 178.569 176.094 -0.044 0.000 1.051 68 V CA 2.165 64.435 62.300 -0.050 0.000 1.036 68 V CB -0.667 31.145 31.823 -0.020 0.000 0.654 68 V HN 0.685 nan 8.190 nan 0.000 0.451 69 A N -0.244 122.579 122.820 0.005 0.000 1.933 69 A HA -0.261 4.059 4.320 0.000 0.000 0.218 69 A C 2.191 179.795 177.584 0.035 0.000 1.175 69 A CA 2.107 54.155 52.037 0.018 0.000 0.628 69 A CB -0.469 18.550 19.000 0.032 0.000 0.814 69 A HN 0.553 nan 8.150 nan 0.000 0.444 70 E N 0.111 120.349 120.200 0.063 0.000 2.072 70 E HA 0.009 4.359 4.350 0.000 0.000 0.190 70 E C 2.062 178.734 176.600 0.119 0.000 0.982 70 E CA 1.377 57.854 56.400 0.129 0.000 0.803 70 E CB -0.477 29.350 29.700 0.212 0.000 0.755 70 E HN 0.456 nan 8.360 nan 0.000 0.453 71 A N 0.921 123.684 122.820 -0.096 0.000 1.908 71 A HA -0.256 4.064 4.320 0.000 0.000 0.218 71 A C 2.021 179.587 177.584 -0.030 0.000 1.181 71 A CA 1.898 53.687 52.037 -0.413 0.000 0.627 71 A CB -0.641 17.733 19.000 -1.044 0.000 0.818 71 A HN 0.376 nan 8.150 nan 0.000 0.445 72 E N -0.553 119.623 120.200 -0.039 0.000 2.077 72 E HA -0.200 4.150 4.350 0.000 0.000 0.193 72 E C 2.343 178.961 176.600 0.031 0.000 0.989 72 E CA 1.167 57.557 56.400 -0.015 0.000 0.800 72 E CB -0.217 29.477 29.700 -0.010 0.000 0.746 72 E HN 0.554 nan 8.360 nan 0.000 0.452 73 R N 0.863 121.408 120.500 0.075 0.000 2.075 73 R HA -0.107 4.233 4.340 0.000 0.000 0.232 73 R C 2.265 178.673 176.300 0.180 0.000 1.126 73 R CA 1.092 57.257 56.100 0.108 0.000 0.963 73 R CB -0.116 30.244 30.300 0.099 0.000 0.858 73 R HN 0.237 nan 8.270 nan 0.000 0.435 74 E N 0.399 120.751 120.200 0.254 0.000 2.077 74 E HA -0.169 4.182 4.350 0.000 0.000 0.193 74 E C 2.022 178.754 176.600 0.220 0.000 0.989 74 E CA 1.105 57.725 56.400 0.367 0.000 0.800 74 E CB -0.063 30.001 29.700 0.608 0.000 0.746 74 E HN 0.340 nan 8.360 nan 0.000 0.452 75 A N 1.042 123.909 122.820 0.079 0.000 1.902 75 A HA -0.254 4.066 4.320 0.000 0.000 0.217 75 A C 2.116 179.625 177.584 -0.125 0.000 1.181 75 A CA 1.625 53.438 52.037 -0.373 0.000 0.623 75 A CB -0.394 18.178 19.000 -0.713 0.000 0.818 75 A HN 0.105 nan 8.150 nan 0.000 0.443 76 Q N -1.367 118.429 119.800 -0.007 0.000 2.119 76 Q HA -0.094 4.246 4.340 0.000 0.000 0.201 76 Q C 1.663 177.732 176.000 0.115 0.000 0.972 76 Q CA 1.669 57.489 55.803 0.028 0.000 0.847 76 Q CB -0.544 28.225 28.738 0.051 0.000 0.903 76 Q HN 0.606 nan 8.270 nan 0.000 0.433 77 F N -0.092 119.888 119.950 0.050 0.000 2.134 77 F HA -0.164 4.363 4.527 0.000 0.000 0.299 77 F C 1.753 177.641 175.800 0.145 0.000 1.097 77 F CA 1.181 59.241 58.000 0.099 0.000 1.264 77 F CB -0.675 38.418 39.000 0.155 0.000 1.001 77 F HN 0.238 nan 8.300 nan 0.000 0.479 78 F N 0.936 120.817 119.950 -0.116 0.000 2.046 78 F HA -0.195 4.332 4.527 0.000 0.000 0.297 78 F C 2.053 177.716 175.800 -0.228 0.000 1.123 78 F CA 1.823 59.708 58.000 -0.192 0.000 1.199 78 F CB -1.114 37.794 39.000 -0.153 0.000 0.972 78 F HN 0.002 nan 8.300 nan 0.000 0.474 79 L N 0.093 121.130 121.223 -0.310 0.000 2.013 79 L HA -0.274 4.066 4.340 0.000 0.000 0.212 79 L C 2.117 178.827 176.870 -0.268 0.000 1.073 79 L CA 1.783 56.381 54.840 -0.403 0.000 0.753 79 L CB -0.962 40.954 42.059 -0.239 0.000 0.890 79 L HN 0.071 nan 8.230 nan 0.000 0.432 80 D N -0.209 120.092 120.400 -0.165 0.000 2.354 80 D HA -0.143 4.497 4.640 0.000 0.000 0.216 80 D C 1.328 177.517 176.300 -0.184 0.000 0.970 80 D CA 0.949 54.876 54.000 -0.121 0.000 0.905 80 D CB -0.198 40.580 40.800 -0.035 0.000 0.903 80 D HN 0.389 nan 8.370 nan 0.000 0.508 81 N N -0.160 118.370 118.700 -0.283 0.000 2.200 81 N HA 0.036 4.776 4.740 0.000 0.000 0.224 81 N C -0.406 174.890 175.510 -0.357 0.000 1.179 81 N CA -0.036 52.832 53.050 -0.304 0.000 0.877 81 N CB 1.916 40.172 38.487 -0.384 0.000 1.072 81 N HN -0.049 nan 8.380 nan 0.000 0.519 82 V N 4.196 123.866 119.914 -0.407 0.000 2.450 82 V HA 0.051 4.171 4.120 0.000 0.000 0.281 82 V C -0.696 175.184 176.094 -0.357 0.000 1.019 82 V CA -0.572 61.420 62.300 -0.514 0.000 1.062 82 V CB 1.218 32.784 31.823 -0.429 0.000 0.979 82 V HN 0.158 nan 8.190 nan 0.000 0.477 83 P HA 0.017 nan 4.420 nan 0.000 0.227 83 P C 0.052 177.316 177.300 -0.060 0.000 1.161 83 P CA 0.789 63.757 63.100 -0.220 0.000 0.788 83 P CB 0.405 31.966 31.700 -0.232 0.000 0.822 84 M N -2.912 116.707 119.600 0.030 0.000 2.644 84 M HA 0.406 4.886 4.480 0.000 0.000 0.273 84 M C -0.938 175.511 176.300 0.249 0.000 1.253 84 M CA -1.108 54.280 55.300 0.147 0.000 0.852 84 M CB 2.290 35.003 32.600 0.188 0.000 1.708 84 M HN -0.377 nan 8.290 nan 0.000 0.471 85 Q N 2.155 122.061 119.800 0.176 0.000 2.313 85 Q HA 0.547 4.888 4.340 0.000 0.000 0.266 85 Q C -1.177 174.941 176.000 0.196 0.000 0.989 85 Q CA -0.400 55.510 55.803 0.179 0.000 0.890 85 Q CB 0.858 29.626 28.738 0.050 0.000 1.200 85 Q HN 0.667 nan 8.270 nan 0.000 0.396 86 V N 0.687 120.760 119.914 0.265 0.000 3.159 86 V HA 0.383 4.504 4.120 0.000 0.000 0.308 86 V C 0.154 176.351 176.094 0.172 0.000 1.190 86 V CA -0.924 61.479 62.300 0.172 0.000 1.037 86 V CB 1.938 33.830 31.823 0.116 0.000 1.060 86 V HN 0.843 nan 8.190 nan 0.000 0.437 87 K N 0.067 120.497 120.400 0.050 0.000 2.103 87 K HA 0.142 4.462 4.320 0.000 0.000 0.204 87 K C -0.452 176.045 176.600 -0.172 0.000 1.052 87 K CA 1.516 57.712 56.287 -0.153 0.000 0.945 87 K CB -0.089 32.164 32.500 -0.411 0.000 0.722 87 K HN 0.690 nan 8.250 nan 0.000 0.443 88 Y N 0.101 120.540 120.300 0.231 0.000 2.468 88 Y HA 0.446 4.996 4.550 0.000 0.000 0.342 88 Y C -0.282 175.778 175.900 0.266 0.000 1.021 88 Y CA -1.053 57.208 58.100 0.269 0.000 1.079 88 Y CB 1.496 40.166 38.460 0.349 0.000 1.226 88 Y HN -0.214 nan 8.280 nan 0.000 0.460 89 L N 3.502 124.994 121.223 0.448 0.000 2.381 89 L HA 0.623 4.963 4.340 0.000 0.000 0.274 89 L C -1.190 176.052 176.870 0.621 0.000 0.988 89 L CA -1.048 54.058 54.840 0.444 0.000 0.824 89 L CB 1.888 43.987 42.059 0.066 0.000 1.263 89 L HN 0.379 nan 8.230 nan 0.000 0.410 90 V N 3.990 124.352 119.914 0.747 0.000 2.483 90 V HA 0.324 4.444 4.120 0.000 0.000 0.295 90 V C -0.209 176.206 176.094 0.535 0.000 1.035 90 V CA -0.648 62.045 62.300 0.656 0.000 0.896 90 V CB 2.167 34.435 31.823 0.742 0.000 0.986 90 V HN 0.449 nan 8.190 nan 0.000 0.447 91 L N 4.323 125.787 121.223 0.401 0.000 2.259 91 L HA 0.501 4.841 4.340 0.000 0.000 0.288 91 L C -0.122 176.751 176.870 0.005 0.000 1.051 91 L CA 0.181 55.087 54.840 0.110 0.000 0.824 91 L CB 0.733 42.815 42.059 0.038 0.000 1.206 91 L HN 0.659 nan 8.230 nan 0.000 0.429 92 D N 4.215 124.580 120.400 -0.058 0.000 2.411 92 D HA 0.053 4.693 4.640 0.000 0.000 0.225 92 D C -1.514 174.557 176.300 -0.382 0.000 1.156 92 D CA -0.036 53.874 54.000 -0.150 0.000 0.874 92 D CB 0.169 40.872 40.800 -0.161 0.000 1.034 92 D HN 0.521 nan 8.370 nan 0.000 0.502 93 Y N 3.668 123.648 120.300 -0.535 0.000 2.587 93 Y HA 0.187 4.737 4.550 0.000 0.000 0.328 93 Y C 0.511 176.032 175.900 -0.631 0.000 0.980 93 Y CA -0.226 57.551 58.100 -0.539 0.000 1.272 93 Y CB 0.657 38.965 38.460 -0.253 0.000 1.094 93 Y HN 0.444 nan 8.280 nan 0.000 0.503 94 Q N 1.832 120.964 119.800 -1.113 0.000 2.028 94 Q HA 0.323 4.663 4.340 0.000 0.000 0.207 94 Q C -1.225 173.892 176.000 -1.472 0.000 0.776 94 Q CA -0.320 54.556 55.803 -1.545 0.000 1.015 94 Q CB 0.947 29.237 28.738 -0.747 0.000 1.215 94 Q HN 0.484 nan 8.270 nan 0.000 0.445 95 D N -0.091 119.730 120.400 -0.964 0.000 2.639 95 D HA 0.204 4.845 4.640 0.000 0.000 0.271 95 D C -1.187 174.957 176.300 -0.260 0.000 1.254 95 D CA -0.015 53.756 54.000 -0.383 0.000 0.810 95 D CB 1.164 41.890 40.800 -0.124 0.000 1.351 95 D HN 0.103 nan 8.370 nan 0.000 0.427 96 D N 0.157 120.512 120.400 -0.074 0.000 2.689 96 D HA -0.101 4.539 4.640 0.000 0.000 0.237 96 D C -2.211 174.050 176.300 -0.066 0.000 1.148 96 D CA 0.462 54.427 54.000 -0.058 0.000 0.656 96 D CB -1.076 39.683 40.800 -0.067 0.000 1.050 96 D HN 0.294 nan 8.370 nan 0.000 0.426 97 P HA 0.190 nan 4.420 nan 0.000 0.277 97 P C 0.216 177.529 177.300 0.023 0.000 1.240 97 P CA -0.366 62.728 63.100 -0.011 0.000 0.798 97 P CB 1.250 32.862 31.700 -0.148 0.000 0.979 98 S N 0.271 116.015 115.700 0.073 0.000 2.669 98 S HA 0.363 4.833 4.470 0.000 0.000 0.270 98 S C 1.612 176.221 174.600 0.016 0.000 1.225 98 S CA 0.027 58.259 58.200 0.055 0.000 0.991 98 S CB 0.318 63.570 63.200 0.086 0.000 0.987 98 S HN 0.550 nan 8.310 nan 0.000 0.552 99 G N -0.347 108.458 108.800 0.009 0.000 2.598 99 G HA2 0.018 3.978 3.960 0.000 0.000 0.215 99 G HA3 0.018 3.978 3.960 0.000 0.000 0.215 99 G C 0.214 175.106 174.900 -0.014 0.000 1.131 99 G CA 0.284 45.377 45.100 -0.011 0.000 0.785 99 G HN 0.780 nan 8.290 nan 0.000 0.539 100 D N 0.592 120.994 120.400 0.003 0.000 2.428 100 D HA 0.492 5.132 4.640 0.000 0.000 0.221 100 D C 1.486 177.784 176.300 -0.002 0.000 1.123 100 D CA -0.045 53.955 54.000 -0.000 0.000 0.869 100 D CB 1.260 42.069 40.800 0.014 0.000 1.032 100 D HN 0.007 nan 8.370 nan 0.000 0.506 101 A N 3.903 126.705 122.820 -0.030 0.000 1.978 101 A HA -0.246 4.074 4.320 0.000 0.000 0.220 101 A C 1.899 179.466 177.584 -0.027 0.000 1.170 101 A CA 1.521 53.531 52.037 -0.044 0.000 0.636 101 A CB -0.249 18.702 19.000 -0.082 0.000 0.810 101 A HN 0.552 nan 8.150 nan 0.000 0.448 102 Q N -0.358 119.429 119.800 -0.022 0.000 2.123 102 Q HA 0.104 4.444 4.340 0.000 0.000 0.199 102 Q C 2.036 178.037 176.000 0.002 0.000 0.966 102 Q CA 1.793 57.585 55.803 -0.018 0.000 0.845 102 Q CB -0.580 28.147 28.738 -0.018 0.000 0.907 102 Q HN 0.534 nan 8.270 nan 0.000 0.439 103 A N 0.472 123.302 122.820 0.018 0.000 1.877 103 A HA -0.246 4.074 4.320 0.000 0.000 0.216 103 A C 1.859 179.483 177.584 0.067 0.000 1.186 103 A CA 1.764 53.826 52.037 0.041 0.000 0.620 103 A CB -0.928 18.104 19.000 0.053 0.000 0.822 103 A HN 0.641 nan 8.150 nan 0.000 0.443 104 N N -0.700 118.047 118.700 0.079 0.000 2.069 104 N HA -0.142 4.598 4.740 0.000 0.000 0.191 104 N C 1.702 177.214 175.510 0.003 0.000 1.031 104 N CA 1.842 54.959 53.050 0.111 0.000 0.852 104 N CB -0.349 38.221 38.487 0.139 0.000 1.018 104 N HN 0.481 nan 8.380 nan 0.000 0.423 105 T N 1.236 115.778 114.554 -0.020 0.000 2.708 105 T HA -0.085 4.265 4.350 0.000 0.000 0.266 105 T C 1.512 176.205 174.700 -0.012 0.000 1.037 105 T CA 1.018 63.090 62.100 -0.046 0.000 1.146 105 T CB -0.301 68.540 68.868 -0.046 0.000 0.865 105 T HN 0.265 nan 8.240 nan 0.000 0.435 106 N N 1.634 120.336 118.700 0.004 0.000 2.166 106 N HA -0.030 4.710 4.740 0.000 0.000 0.186 106 N C 2.126 177.637 175.510 0.002 0.000 1.019 106 N CA 1.341 54.398 53.050 0.012 0.000 0.856 106 N CB -0.583 37.910 38.487 0.011 0.000 0.993 106 N HN 0.447 nan 8.380 nan 0.000 0.426 107 A N 0.590 123.407 122.820 -0.006 0.000 1.898 107 A HA -0.108 4.212 4.320 0.000 0.000 0.216 107 A C 2.657 180.144 177.584 -0.161 0.000 1.181 107 A CA 1.120 53.086 52.037 -0.119 0.000 0.620 107 A CB -0.936 18.053 19.000 -0.018 0.000 0.819 107 A HN 0.418 nan 8.150 nan 0.000 0.442 108 C N -0.812 118.492 119.300 0.006 0.000 2.446 108 C HA -0.019 4.441 4.460 0.000 0.000 0.277 108 C C 2.634 177.709 174.990 0.141 0.000 1.275 108 C CA 0.931 60.000 59.018 0.084 0.000 1.727 108 C CB -1.476 26.250 27.740 -0.024 0.000 2.010 108 C HN 0.626 nan 8.230 nan 0.000 0.486 109 L N 0.467 121.763 121.223 0.121 0.000 2.046 109 L HA -0.146 4.194 4.340 0.000 0.000 0.208 109 L C 2.835 179.835 176.870 0.217 0.000 1.077 109 L CA 1.319 56.295 54.840 0.226 0.000 0.747 109 L CB -0.600 41.565 42.059 0.175 0.000 0.896 109 L HN 0.229 nan 8.230 nan 0.000 0.432 110 R N 0.151 120.717 120.500 0.110 0.000 2.075 110 R HA -0.202 4.138 4.340 0.000 0.000 0.232 110 R C 2.148 178.498 176.300 0.083 0.000 1.126 110 R CA 1.560 57.705 56.100 0.074 0.000 0.963 110 R CB -0.867 29.431 30.300 -0.003 0.000 0.858 110 R HN 0.254 nan 8.270 nan 0.000 0.435 111 F N 0.186 120.087 119.950 -0.083 0.000 2.102 111 F HA -0.166 4.361 4.527 0.000 0.000 0.298 111 F C 1.992 177.801 175.800 0.014 0.000 1.105 111 F CA 1.986 59.959 58.000 -0.045 0.000 1.239 111 F CB -0.123 38.861 39.000 -0.026 0.000 0.991 111 F HN 0.007 nan 8.300 nan 0.000 0.474 112 M N -0.425 119.333 119.600 0.264 0.000 2.159 112 M HA -0.213 4.268 4.480 0.000 0.000 0.263 112 M C 2.169 178.384 176.300 -0.142 0.000 1.063 112 M CA 1.613 56.876 55.300 -0.063 0.000 1.110 112 M CB -0.466 31.863 32.600 -0.452 0.000 1.374 112 M HN 0.190 nan 8.290 nan 0.000 0.411 113 Q N 0.681 120.566 119.800 0.142 0.000 2.119 113 Q HA -0.066 4.275 4.340 0.000 0.000 0.201 113 Q C 1.798 177.872 176.000 0.123 0.000 0.972 113 Q CA 1.765 57.746 55.803 0.298 0.000 0.847 113 Q CB -0.173 28.736 28.738 0.285 0.000 0.903 113 Q HN 0.495 nan 8.270 nan 0.000 0.433 114 M N -0.885 118.728 119.600 0.021 0.000 2.175 114 M HA -0.107 4.373 4.480 0.000 0.000 0.264 114 M C 1.908 178.185 176.300 -0.038 0.000 1.063 114 M CA 1.179 56.457 55.300 -0.037 0.000 1.119 114 M CB -0.188 32.334 32.600 -0.130 0.000 1.377 114 M HN 0.240 nan 8.290 nan 0.000 0.415 115 I N -0.002 120.526 120.570 -0.069 0.000 2.226 115 I HA -0.259 3.911 4.170 0.000 0.000 0.245 115 I C 2.704 178.896 176.117 0.126 0.000 1.100 115 I CA 1.200 62.496 61.300 -0.007 0.000 1.374 115 I CB -0.543 37.464 38.000 0.012 0.000 1.057 115 I HN 0.246 nan 8.210 nan 0.000 0.413 116 A N 0.720 123.607 122.820 0.111 0.000 1.858 116 A HA -0.251 4.069 4.320 0.000 0.000 0.216 116 A C 1.942 179.605 177.584 0.131 0.000 1.190 116 A CA 2.132 54.268 52.037 0.165 0.000 0.617 116 A CB -0.701 18.468 19.000 0.280 0.000 0.827 116 A HN 0.359 nan 8.150 nan 0.000 0.443 117 D N 0.165 120.631 120.400 0.110 0.000 2.221 117 D HA -0.070 4.570 4.640 0.000 0.000 0.204 117 D C 1.884 178.219 176.300 0.058 0.000 0.982 117 D CA 1.388 55.432 54.000 0.072 0.000 0.857 117 D CB -0.342 40.492 40.800 0.057 0.000 0.934 117 D HN 0.469 nan 8.370 nan 0.000 0.475 118 A N -0.269 122.606 122.820 0.093 0.000 2.206 118 A HA 0.360 4.680 4.320 0.000 0.000 0.211 118 A C 1.737 179.340 177.584 0.032 0.000 1.158 118 A CA 1.127 53.234 52.037 0.117 0.000 0.761 118 A CB -0.138 18.994 19.000 0.220 0.000 0.801 118 A HN 0.268 nan 8.150 nan 0.000 0.473 119 G N -2.693 106.106 108.800 -0.001 0.000 2.134 119 G HA2 -0.220 3.740 3.960 0.000 0.000 0.209 119 G HA3 -0.220 3.740 3.960 0.000 0.000 0.209 119 G C -0.201 174.519 174.900 -0.300 0.000 0.993 119 G CA 0.227 45.224 45.100 -0.172 0.000 0.669 119 G HN 0.452 nan 8.290 nan 0.000 0.519 120 Y N -0.341 119.954 120.300 -0.007 0.000 2.630 120 Y HA 0.694 5.244 4.550 0.000 0.000 0.337 120 Y C 0.575 176.481 175.900 0.011 0.000 1.051 120 Y CA -1.288 56.807 58.100 -0.008 0.000 1.121 120 Y CB 1.064 39.533 38.460 0.015 0.000 1.299 120 Y HN -0.135 nan 8.280 nan 0.000 0.498 121 K N 3.670 124.170 120.400 0.167 0.000 2.262 121 K HA 0.299 4.619 4.320 0.000 0.000 0.282 121 K C -2.825 173.926 176.600 0.252 0.000 1.066 121 K CA -1.778 54.589 56.287 0.134 0.000 0.901 121 K CB 0.973 33.438 32.500 -0.060 0.000 1.089 121 K HN 0.338 nan 8.250 nan 0.000 0.476 122 P HA 0.291 nan 4.420 nan 0.000 0.278 122 P C -0.429 176.976 177.300 0.175 0.000 1.238 122 P CA -0.354 62.813 63.100 0.112 0.000 0.794 122 P CB 1.029 32.582 31.700 -0.245 0.000 0.955 123 I N 2.875 123.605 120.570 0.267 0.000 2.569 123 I HA 0.236 4.407 4.170 0.000 0.000 0.290 123 I C -0.652 175.688 176.117 0.373 0.000 1.088 123 I CA -0.992 60.476 61.300 0.280 0.000 1.047 123 I CB 1.804 39.973 38.000 0.281 0.000 1.237 123 I HN 0.411 nan 8.210 nan 0.000 0.421 124 Y N 7.549 127.991 120.300 0.236 0.000 2.335 124 Y HA 0.446 4.996 4.550 0.000 0.000 0.339 124 Y C -1.282 174.788 175.900 0.282 0.000 0.987 124 Y CA -0.526 57.706 58.100 0.222 0.000 1.140 124 Y CB 0.993 39.546 38.460 0.155 0.000 1.173 124 Y HN 0.514 nan 8.280 nan 0.000 0.486 125 Y N 5.507 125.566 120.300 -0.401 0.000 2.409 125 Y HA 0.685 5.235 4.550 0.000 0.000 0.339 125 Y C -0.533 174.938 175.900 -0.715 0.000 1.033 125 Y CA -0.229 57.624 58.100 -0.412 0.000 1.094 125 Y CB 1.566 39.761 38.460 -0.441 0.000 1.210 125 Y HN 0.775 nan 8.280 nan 0.000 0.456 126 S N 3.500 118.343 115.700 -1.428 0.000 2.636 126 S HA 0.361 4.831 4.470 0.000 0.000 0.266 126 S C -2.109 172.078 174.600 -0.687 0.000 1.116 126 S CA -0.560 57.017 58.200 -1.038 0.000 0.893 126 S CB -0.159 62.699 63.200 -0.571 0.000 1.171 126 S HN 0.853 nan 8.310 nan 0.000 0.482 127 Y N 0.941 120.976 120.300 -0.441 0.000 2.549 127 Y HA 0.704 5.254 4.550 0.000 0.000 0.339 127 Y C 1.156 176.985 175.900 -0.118 0.000 1.053 127 Y CA -0.775 57.146 58.100 -0.298 0.000 1.105 127 Y CB 0.960 39.234 38.460 -0.310 0.000 1.258 127 Y HN 0.808 nan 8.280 nan 0.000 0.478 128 K N 1.514 121.919 120.400 0.008 0.000 2.000 128 K HA -0.147 4.173 4.320 0.000 0.000 0.218 128 K C -0.896 175.702 176.600 -0.003 0.000 1.053 128 K CA 2.426 58.682 56.287 -0.052 0.000 0.946 128 K CB -1.273 31.178 32.500 -0.081 0.000 0.723 128 K HN 0.680 nan 8.250 nan 0.000 0.446 129 P HA -0.211 nan 4.420 nan 0.000 0.216 129 P C 1.454 178.772 177.300 0.030 0.000 1.153 129 P CA 1.397 64.558 63.100 0.101 0.000 0.858 129 P CB -0.202 31.602 31.700 0.173 0.000 0.789 130 F N 1.292 121.002 119.950 -0.399 0.000 2.102 130 F HA -0.162 4.365 4.527 0.000 0.000 0.298 130 F C 2.196 177.836 175.800 -0.268 0.000 1.105 130 F CA 2.135 59.806 58.000 -0.549 0.000 1.239 130 F CB -1.088 37.108 39.000 -1.340 0.000 0.991 130 F HN -0.127 nan 8.300 nan 0.000 0.474 131 T N -1.352 113.167 114.554 -0.058 0.000 2.746 131 T HA -0.267 4.083 4.350 0.000 0.000 0.267 131 T C 1.655 176.340 174.700 -0.025 0.000 1.039 131 T CA 1.836 63.952 62.100 0.027 0.000 1.142 131 T CB -0.655 68.250 68.868 0.062 0.000 0.866 131 T HN 0.504 nan 8.240 nan 0.000 0.444 132 H N 1.740 120.757 119.070 -0.088 0.000 2.319 132 H HA -0.086 4.470 4.556 0.000 0.000 0.299 132 H C 1.725 177.004 175.328 -0.082 0.000 1.092 132 H CA 1.893 57.912 56.048 -0.048 0.000 1.302 132 H CB -0.247 29.491 29.762 -0.041 0.000 1.373 132 H HN 0.220 nan 8.280 nan 0.000 0.497 133 D N -0.656 119.629 120.400 -0.193 0.000 2.277 133 D HA -0.060 4.580 4.640 0.000 0.000 0.208 133 D C 0.976 177.093 176.300 -0.306 0.000 0.962 133 D CA 0.610 54.452 54.000 -0.263 0.000 0.865 133 D CB 0.049 40.753 40.800 -0.160 0.000 0.939 133 D HN 0.504 nan 8.370 nan 0.000 0.510 134 N N 0.099 118.575 118.700 -0.373 0.000 2.227 134 N HA 0.051 4.791 4.740 0.000 0.000 0.196 134 N C 0.540 175.969 175.510 -0.136 0.000 1.142 134 N CA 0.177 53.031 53.050 -0.327 0.000 0.887 134 N CB 2.221 40.314 38.487 -0.656 0.000 1.022 134 N HN 0.137 nan 8.380 nan 0.000 0.500 135 V N -2.315 117.534 119.914 -0.107 0.000 3.202 135 V HA 0.521 4.641 4.120 0.000 0.000 0.306 135 V C -1.558 174.498 176.094 -0.063 0.000 1.283 135 V CA -0.995 61.267 62.300 -0.063 0.000 1.065 135 V CB 2.612 34.403 31.823 -0.052 0.000 1.079 135 V HN -0.244 nan 8.190 nan 0.000 0.448 136 D N 0.334 120.694 120.400 -0.066 0.000 2.479 136 D HA 0.300 4.940 4.640 0.000 0.000 0.247 136 D C 0.589 176.846 176.300 -0.072 0.000 1.119 136 D CA -0.347 53.613 54.000 -0.067 0.000 0.922 136 D CB 0.746 41.494 40.800 -0.087 0.000 1.014 136 D HN 0.775 nan 8.370 nan 0.000 0.510 137 Y N 2.221 122.427 120.300 -0.156 0.000 2.403 137 Y HA -0.146 4.404 4.550 0.000 0.000 0.291 137 Y C 1.582 177.415 175.900 -0.112 0.000 1.143 137 Y CA 0.993 58.974 58.100 -0.198 0.000 1.257 137 Y CB -0.047 38.304 38.460 -0.180 0.000 0.984 137 Y HN 0.187 nan 8.280 nan 0.000 0.550 138 Q N 1.092 120.520 119.800 -0.621 0.000 2.170 138 Q HA -0.192 4.148 4.340 0.000 0.000 0.203 138 Q C 2.093 177.955 176.000 -0.230 0.000 0.976 138 Q CA 1.738 57.232 55.803 -0.514 0.000 0.858 138 Q CB -0.335 28.137 28.738 -0.443 0.000 0.907 138 Q HN 0.753 nan 8.270 nan 0.000 0.433 139 Q N -0.312 119.389 119.800 -0.165 0.000 2.172 139 Q HA -0.016 4.324 4.340 0.000 0.000 0.200 139 Q C 2.105 178.075 176.000 -0.050 0.000 0.964 139 Q CA 0.596 56.341 55.803 -0.096 0.000 0.855 139 Q CB 0.109 28.801 28.738 -0.077 0.000 0.918 139 Q HN 0.383 nan 8.270 nan 0.000 0.444 140 I N 0.282 120.830 120.570 -0.037 0.000 2.233 140 I HA -0.262 3.908 4.170 0.000 0.000 0.243 140 I C 2.042 178.234 176.117 0.125 0.000 1.093 140 I CA 0.952 62.292 61.300 0.067 0.000 1.380 140 I CB -0.148 37.831 38.000 -0.035 0.000 1.067 140 I HN 0.191 nan 8.210 nan 0.000 0.413 141 L N 0.602 121.861 121.223 0.060 0.000 2.131 141 L HA -0.191 4.149 4.340 0.000 0.000 0.210 141 L C 2.855 179.735 176.870 0.015 0.000 1.092 141 L CA 1.086 55.974 54.840 0.078 0.000 0.759 141 L CB -0.697 41.392 42.059 0.050 0.000 0.903 141 L HN 0.251 nan 8.230 nan 0.000 0.435 142 A N -0.608 122.186 122.820 -0.045 0.000 1.883 142 A HA -0.240 4.080 4.320 0.000 0.000 0.217 142 A C 2.279 179.785 177.584 -0.130 0.000 1.186 142 A CA 1.524 53.515 52.037 -0.078 0.000 0.624 142 A CB -0.357 18.590 19.000 -0.089 0.000 0.822 142 A HN 0.371 nan 8.150 nan 0.000 0.444 143 Q N -1.609 118.070 119.800 -0.202 0.000 2.137 143 Q HA 0.092 4.432 4.340 0.000 0.000 0.198 143 Q C -0.488 175.042 176.000 -0.784 0.000 0.960 143 Q CA 0.778 56.264 55.803 -0.527 0.000 0.847 143 Q CB 0.067 28.401 28.738 -0.675 0.000 0.915 143 Q HN 0.664 nan 8.270 nan 0.000 0.448 144 F N 0.819 120.799 119.950 0.049 0.000 2.552 144 F HA 0.374 4.901 4.527 0.000 0.000 0.369 144 F C -2.203 173.641 175.800 0.073 0.000 1.112 144 F CA -2.468 55.577 58.000 0.075 0.000 1.129 144 F CB 1.568 40.634 39.000 0.109 0.000 1.360 144 F HN -0.181 nan 8.300 nan 0.000 0.473 145 P HA 0.066 nan 4.420 nan 0.000 0.269 145 P C -0.345 177.045 177.300 0.151 0.000 1.209 145 P CA 0.069 63.245 63.100 0.128 0.000 0.776 145 P CB 0.368 32.117 31.700 0.083 0.000 0.876 146 N N -0.054 118.726 118.700 0.134 0.000 2.707 146 N HA -0.190 4.550 4.740 0.000 0.000 0.253 146 N C -0.122 175.446 175.510 0.097 0.000 0.998 146 N CA 0.614 53.735 53.050 0.117 0.000 0.751 146 N CB -1.091 37.457 38.487 0.102 0.000 0.920 146 N HN 0.438 nan 8.380 nan 0.000 0.539 147 S N -1.437 114.349 115.700 0.144 0.000 2.593 147 S HA 0.278 4.749 4.470 0.000 0.000 0.236 147 S C 0.255 174.951 174.600 0.160 0.000 0.991 147 S CA -0.625 57.654 58.200 0.133 0.000 0.963 147 S CB 0.510 63.849 63.200 0.230 0.000 0.865 147 S HN 0.255 nan 8.310 nan 0.000 0.488 148 L N 2.012 123.340 121.223 0.175 0.000 2.312 148 L HA 0.528 4.868 4.340 0.000 0.000 0.281 148 L C -0.643 176.420 176.870 0.322 0.000 1.070 148 L CA -0.662 54.344 54.840 0.276 0.000 0.805 148 L CB 0.792 42.997 42.059 0.244 0.000 1.174 148 L HN 0.394 nan 8.230 nan 0.000 0.434 149 W N 5.912 127.339 121.300 0.212 0.000 2.391 149 W HA 0.533 5.194 4.660 0.000 0.000 0.312 149 W C -1.628 175.050 176.519 0.266 0.000 1.003 149 W CA -1.305 56.271 57.345 0.384 0.000 1.375 149 W CB 0.758 30.586 29.460 0.613 0.000 1.253 149 W HN 0.135 nan 8.180 nan 0.000 0.416 150 I N 4.731 125.566 120.570 0.442 0.000 2.412 150 I HA 0.589 4.759 4.170 0.000 0.000 0.296 150 I C 0.378 176.627 176.117 0.221 0.000 0.987 150 I CA -0.929 60.433 61.300 0.103 0.000 1.180 150 I CB 1.670 39.680 38.000 0.017 0.000 1.340 150 I HN 0.480 nan 8.210 nan 0.000 0.455 151 A N 4.158 126.951 122.820 -0.045 0.000 2.290 151 A HA 0.857 5.177 4.320 0.000 0.000 0.310 151 A C 0.109 177.683 177.584 -0.016 0.000 1.202 151 A CA -0.174 51.885 52.037 0.037 0.000 0.837 151 A CB 0.509 19.398 19.000 -0.185 0.000 1.139 151 A HN 0.896 nan 8.150 nan 0.000 0.509 152 G N 1.065 109.975 108.800 0.183 0.000 2.267 152 G HA2 0.452 4.413 3.960 0.000 0.000 0.285 152 G HA3 0.452 4.413 3.960 0.000 0.000 0.285 152 G C -0.331 174.840 174.900 0.452 0.000 1.323 152 G CA -0.303 44.912 45.100 0.192 0.000 1.306 152 G HN 0.699 nan 8.290 nan 0.000 0.617 153 Y N 2.183 122.561 120.300 0.130 0.000 2.510 153 Y HA 0.252 4.802 4.550 0.000 0.000 0.273 153 Y C 2.221 178.109 175.900 -0.019 0.000 1.119 153 Y CA -0.103 58.023 58.100 0.043 0.000 1.286 153 Y CB 0.559 38.980 38.460 -0.064 0.000 1.061 153 Y HN 0.880 nan 8.280 nan 0.000 0.542 154 G N 1.695 110.497 108.800 0.003 0.000 2.591 154 G HA2 -0.377 3.583 3.960 0.000 0.000 0.298 154 G HA3 -0.377 3.583 3.960 0.000 0.000 0.298 154 G C 0.610 175.213 174.900 -0.496 0.000 1.195 154 G CA 0.559 45.293 45.100 -0.611 0.000 0.989 154 G HN 0.239 nan 8.290 nan 0.000 0.551 155 L N 1.466 122.431 121.223 -0.429 0.000 2.478 155 L HA 0.175 4.515 4.340 0.000 0.000 0.223 155 L C 1.522 178.335 176.870 -0.094 0.000 1.140 155 L CA 1.135 55.852 54.840 -0.204 0.000 0.842 155 L CB -0.547 41.451 42.059 -0.101 0.000 0.953 155 L HN 0.774 nan 8.230 nan 0.000 0.452 156 N N 1.222 119.888 118.700 -0.056 0.000 2.738 156 N HA -0.200 4.540 4.740 0.000 0.000 0.249 156 N C -0.088 175.366 175.510 -0.094 0.000 1.047 156 N CA 0.439 53.454 53.050 -0.058 0.000 0.707 156 N CB -0.343 38.126 38.487 -0.030 0.000 0.937 156 N HN 0.545 nan 8.380 nan 0.000 0.545 157 D N -0.912 119.449 120.400 -0.065 0.000 2.342 157 D HA 0.250 4.890 4.640 0.000 0.000 0.221 157 D C 1.416 177.664 176.300 -0.085 0.000 1.101 157 D CA 0.569 54.529 54.000 -0.065 0.000 0.837 157 D CB 0.031 40.814 40.800 -0.028 0.000 0.938 157 D HN 0.469 nan 8.370 nan 0.000 0.508 158 G N -0.175 108.553 108.800 -0.121 0.000 2.176 158 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 158 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 158 G C 0.438 175.330 174.900 -0.013 0.000 0.979 158 G CA 0.507 45.517 45.100 -0.152 0.000 0.641 158 G HN 0.876 nan 8.290 nan 0.000 0.530 159 T N -2.176 112.398 114.554 0.034 0.000 2.924 159 T HA 0.823 5.173 4.350 0.000 0.000 0.291 159 T C 0.040 174.698 174.700 -0.070 0.000 1.045 159 T CA 0.323 62.434 62.100 0.018 0.000 1.015 159 T CB 2.201 71.065 68.868 -0.006 0.000 1.103 159 T HN 1.715 nan 8.240 nan 0.000 0.496 160 A N 2.790 125.328 122.820 -0.471 0.000 2.350 160 A HA 0.506 4.826 4.320 0.000 0.000 0.293 160 A C 0.021 177.597 177.584 -0.014 0.000 1.231 160 A CA -0.738 50.936 52.037 -0.606 0.000 0.883 160 A CB -0.549 17.779 19.000 -1.120 0.000 1.133 160 A HN 0.730 nan 8.150 nan 0.000 0.533 161 N N 2.640 121.502 118.700 0.270 0.000 2.511 161 N HA 0.179 4.919 4.740 0.000 0.000 0.249 161 N C 0.147 176.016 175.510 0.598 0.000 0.971 161 N CA -0.396 52.898 53.050 0.406 0.000 0.938 161 N CB 0.995 39.727 38.487 0.408 0.000 1.131 161 N HN 0.605 nan 8.380 nan 0.000 0.505 162 F N 2.204 122.336 119.950 0.303 0.000 2.236 162 F HA -0.178 4.349 4.527 0.000 0.000 0.302 162 F C 2.192 178.060 175.800 0.114 0.000 1.073 162 F CA 1.436 59.537 58.000 0.168 0.000 1.336 162 F CB 0.262 39.235 39.000 -0.044 0.000 1.040 162 F HN 0.603 nan 8.300 nan 0.000 0.507 163 E N -0.826 119.444 120.200 0.117 0.000 2.171 163 E HA -0.280 4.070 4.350 0.000 0.000 0.197 163 E C 0.806 177.165 176.600 -0.401 0.000 0.997 163 E CA 1.544 57.837 56.400 -0.177 0.000 0.810 163 E CB -0.335 29.244 29.700 -0.201 0.000 0.738 163 E HN 0.579 nan 8.360 nan 0.000 0.467 164 Y N -0.640 119.690 120.300 0.050 0.000 2.708 164 Y HA 0.183 4.733 4.550 0.000 0.000 0.287 164 Y C -0.247 175.633 175.900 -0.033 0.000 1.145 164 Y CA -0.870 57.257 58.100 0.044 0.000 1.249 164 Y CB 0.038 38.595 38.460 0.162 0.000 1.152 164 Y HN -0.008 nan 8.280 nan 0.000 0.532 165 F N 3.991 123.682 119.950 -0.432 0.000 2.541 165 F HA 0.292 4.819 4.527 0.000 0.000 0.378 165 F C -2.152 173.287 175.800 -0.603 0.000 1.068 165 F CA -3.595 53.855 58.000 -0.916 0.000 1.199 165 F CB 0.440 38.633 39.000 -1.345 0.000 1.091 165 F HN -0.036 nan 8.300 nan 0.000 0.555 166 P HA 0.047 nan 4.420 nan 0.000 0.265 166 P C -1.153 175.642 177.300 -0.842 0.000 1.193 166 P CA 0.065 62.706 63.100 -0.764 0.000 0.765 166 P CB 0.461 31.790 31.700 -0.619 0.000 0.823 167 S N 3.881 119.313 115.700 -0.446 0.000 2.434 167 S HA 0.697 5.167 4.470 0.000 0.000 0.318 167 S C -0.223 174.253 174.600 -0.207 0.000 1.062 167 S CA -0.622 57.401 58.200 -0.294 0.000 1.116 167 S CB -0.361 62.735 63.200 -0.173 0.000 0.977 167 S HN 0.295 nan 8.310 nan 0.000 0.480 168 M N 2.131 121.617 119.600 -0.191 0.000 2.520 168 M HA 0.400 4.880 4.480 0.000 0.000 0.280 168 M C -1.537 174.792 176.300 0.048 0.000 1.232 168 M CA -0.713 54.531 55.300 -0.094 0.000 0.892 168 M CB 2.202 34.615 32.600 -0.311 0.000 1.728 168 M HN 0.436 nan 8.290 nan 0.000 0.475 169 D N 0.445 120.989 120.400 0.239 0.000 2.329 169 D HA 0.412 5.052 4.640 0.000 0.000 0.246 169 D C 1.072 177.516 176.300 0.240 0.000 1.111 169 D CA 0.750 54.884 54.000 0.222 0.000 0.941 169 D CB 1.034 41.955 40.800 0.201 0.000 1.169 169 D HN 0.939 nan 8.370 nan 0.000 0.441 170 G N 0.627 109.534 108.800 0.179 0.000 2.168 170 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 170 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 170 G C 0.338 175.334 174.900 0.159 0.000 0.997 170 G CA -0.132 45.069 45.100 0.169 0.000 0.708 170 G HN 0.504 nan 8.290 nan 0.000 0.520 171 I N -0.011 120.653 120.570 0.156 0.000 2.517 171 I HA 0.183 4.353 4.170 0.000 0.000 0.285 171 I C 1.584 177.814 176.117 0.188 0.000 1.106 171 I CA 0.038 61.443 61.300 0.174 0.000 1.402 171 I CB 1.040 39.135 38.000 0.157 0.000 1.399 171 I HN 0.266 nan 8.210 nan 0.000 0.535 172 R N 6.327 126.888 120.500 0.101 0.000 2.146 172 R HA 0.097 4.437 4.340 0.000 0.000 0.206 172 R C -0.303 176.062 176.300 0.109 0.000 1.049 172 R CA 0.522 56.584 56.100 -0.063 0.000 1.029 172 R CB 0.547 30.551 30.300 -0.494 0.000 0.949 172 R HN 0.517 nan 8.270 nan 0.000 0.471 173 W N -0.904 120.590 121.300 0.324 0.000 2.962 173 W HA 0.303 4.964 4.660 0.000 0.000 0.341 173 W C -1.270 175.646 176.519 0.662 0.000 1.155 173 W CA -1.541 56.036 57.345 0.387 0.000 1.165 173 W CB 0.513 30.044 29.460 0.119 0.000 1.435 173 W HN -0.029 nan 8.180 nan 0.000 0.546 174 W N 3.480 125.186 121.300 0.677 0.000 2.647 174 W HA 0.407 5.067 4.660 0.000 0.000 0.328 174 W C -0.799 176.047 176.519 0.544 0.000 1.018 174 W CA -1.405 56.305 57.345 0.609 0.000 1.245 174 W CB 1.148 30.977 29.460 0.616 0.000 1.356 174 W HN 0.346 nan 8.180 nan 0.000 0.443 175 Q N 5.249 125.401 119.800 0.586 0.000 2.423 175 Q HA 0.028 4.368 4.340 0.000 0.000 0.235 175 Q C 0.387 176.333 176.000 -0.091 0.000 1.100 175 Q CA -0.192 55.737 55.803 0.211 0.000 0.908 175 Q CB 0.346 29.326 28.738 0.405 0.000 1.312 175 Q HN 0.691 nan 8.270 nan 0.000 0.497 176 Y N 1.238 121.159 120.300 -0.631 0.000 2.511 176 Y HA 0.396 4.946 4.550 -0.000 0.000 0.279 176 Y C 0.108 175.817 175.900 -0.318 0.000 1.157 176 Y CA -0.321 57.284 58.100 -0.826 0.000 1.300 176 Y CB 0.584 38.148 38.460 -1.492 0.000 1.052 176 Y HN 0.319 nan 8.280 nan 0.000 0.529 177 S N -0.516 114.806 115.700 -0.630 0.000 2.597 177 S HA 0.402 4.872 4.470 0.000 0.000 0.274 177 S C -0.144 173.801 174.600 -1.093 0.000 1.132 177 S CA -0.218 57.463 58.200 -0.865 0.000 0.835 177 S CB 0.550 63.472 63.200 -0.463 0.000 1.092 177 S HN 0.438 nan 8.310 nan 0.000 0.457 178 S N 1.807 116.833 115.700 -1.124 0.000 2.629 178 S HA 0.314 4.785 4.470 0.000 0.000 0.236 178 S C -0.119 174.192 174.600 -0.482 0.000 1.010 178 S CA -0.340 57.436 58.200 -0.706 0.000 0.981 178 S CB -0.209 62.644 63.200 -0.580 0.000 0.919 178 S HN 0.546 nan 8.310 nan 0.000 0.514 179 N N 2.684 121.081 118.700 -0.504 0.000 2.469 179 N HA 0.466 5.206 4.740 0.000 0.000 0.253 179 N C -2.488 172.718 175.510 -0.507 0.000 0.970 179 N CA -2.200 50.617 53.050 -0.388 0.000 0.940 179 N CB 1.878 40.198 38.487 -0.278 0.000 1.128 179 N HN -0.019 nan 8.380 nan 0.000 0.503 180 P HA 0.169 nan 4.420 nan 0.000 0.245 180 P C -0.740 176.430 177.300 -0.216 0.000 1.203 180 P CA 0.478 63.404 63.100 -0.290 0.000 0.792 180 P CB 0.043 31.670 31.700 -0.122 0.000 0.997 181 F N -3.016 116.817 119.950 -0.195 0.000 2.675 181 F HA 0.623 5.150 4.527 0.001 0.000 0.324 181 F C -0.665 174.984 175.800 -0.252 0.000 1.106 181 F CA -2.048 55.831 58.000 -0.202 0.000 0.970 181 F CB -0.008 38.897 39.000 -0.160 0.000 1.385 181 F HN -0.471 nan 8.300 nan 0.000 0.489 182 D N 1.798 122.229 120.400 0.052 0.000 2.401 182 D HA 0.221 4.861 4.640 0.000 0.000 0.254 182 D C -0.641 175.584 176.300 -0.125 0.000 1.192 182 D CA 0.250 54.186 54.000 -0.107 0.000 0.885 182 D CB 0.794 41.585 40.800 -0.015 0.000 1.147 182 D HN 0.454 nan 8.370 nan 0.000 0.478 183 K N 2.678 122.791 120.400 -0.479 0.000 2.221 183 K HA 0.467 4.787 4.320 0.000 0.000 0.258 183 K C -0.219 175.811 176.600 -0.950 0.000 0.944 183 K CA -0.851 55.004 56.287 -0.720 0.000 0.823 183 K CB 1.834 33.676 32.500 -1.097 0.000 1.113 183 K HN 0.301 nan 8.250 nan 0.000 0.431 184 N N 2.377 120.605 118.700 -0.786 0.000 2.242 184 N HA 0.454 5.194 4.740 0.000 0.000 0.292 184 N C -1.361 173.943 175.510 -0.343 0.000 1.125 184 N CA -0.609 52.019 53.050 -0.703 0.000 0.783 184 N CB 2.586 40.153 38.487 -1.534 0.000 1.558 184 N HN 0.449 nan 8.380 nan 0.000 0.472 185 I N 0.908 121.518 120.570 0.067 0.000 2.608 185 I HA 0.368 4.538 4.170 0.000 0.000 0.295 185 I C -0.908 175.431 176.117 0.371 0.000 1.049 185 I CA -0.865 60.577 61.300 0.237 0.000 1.063 185 I CB 1.923 40.107 38.000 0.307 0.000 1.248 185 I HN 0.128 nan 8.210 nan 0.000 0.424 186 V N 7.839 127.977 119.914 0.373 0.000 2.461 186 V HA 0.110 4.230 4.120 0.000 0.000 0.275 186 V C 0.653 177.022 176.094 0.458 0.000 1.047 186 V CA -0.265 62.346 62.300 0.518 0.000 0.955 186 V CB 1.294 33.381 31.823 0.441 0.000 0.988 186 V HN 0.662 nan 8.190 nan 0.000 0.471 187 L N 5.390 126.907 121.223 0.491 0.000 2.408 187 L HA 0.368 4.708 4.340 0.000 0.000 0.215 187 L C 0.275 177.324 176.870 0.298 0.000 1.081 187 L CA 1.256 56.323 54.840 0.378 0.000 0.840 187 L CB -0.083 42.224 42.059 0.413 0.000 1.002 187 L HN 0.454 nan 8.230 nan 0.000 0.468 188 L N -1.228 120.168 121.223 0.290 0.000 2.422 188 L HA 0.400 4.740 4.340 0.000 0.000 0.264 188 L C -0.821 176.194 176.870 0.242 0.000 0.984 188 L CA -1.073 53.903 54.840 0.228 0.000 0.819 188 L CB 1.988 44.150 42.059 0.172 0.000 1.330 188 L HN -0.195 nan 8.230 nan 0.000 0.410 189 D N 0.975 121.502 120.400 0.210 0.000 2.368 189 D HA 0.087 4.727 4.640 0.000 0.000 0.240 189 D C -0.486 175.945 176.300 0.218 0.000 1.169 189 D CA 0.002 54.127 54.000 0.207 0.000 0.906 189 D CB 0.740 41.639 40.800 0.164 0.000 1.187 189 D HN 0.328 nan 8.370 nan 0.000 0.435 190 D N 1.123 121.668 120.400 0.241 0.000 2.382 190 D HA 0.035 4.675 4.640 0.000 0.000 0.240 190 D C 0.508 176.910 176.300 0.170 0.000 1.146 190 D CA 0.017 54.175 54.000 0.264 0.000 0.897 190 D CB 0.605 41.563 40.800 0.263 0.000 1.197 190 D HN 0.149 nan 8.370 nan 0.000 0.432 191 E N 0.966 121.253 120.200 0.145 0.000 2.390 191 E HA 0.053 4.403 4.350 0.000 0.000 0.261 191 E C 0.010 176.652 176.600 0.069 0.000 1.076 191 E CA 0.268 56.726 56.400 0.098 0.000 0.905 191 E CB 0.670 30.421 29.700 0.085 0.000 0.984 191 E HN 0.402 nan 8.360 nan 0.000 0.427 192 E N 1.191 121.426 120.200 0.058 0.000 3.157 192 E HA 0.063 4.413 4.350 0.000 0.000 0.203 192 E C -0.965 175.654 176.600 0.032 0.000 0.982 192 E CA -0.224 56.201 56.400 0.042 0.000 1.217 192 E CB 0.409 30.136 29.700 0.045 0.000 1.123 192 E HN 0.315 nan 8.360 nan 0.000 0.457 193 D N 3.026 123.444 120.400 0.031 0.000 2.661 193 D HA -0.083 4.557 4.640 0.000 0.000 0.283 193 D C -0.175 176.136 176.300 0.017 0.000 1.470 193 D CA 1.338 55.354 54.000 0.025 0.000 1.126 193 D CB 0.114 40.929 40.800 0.024 0.000 1.145 193 D HN 0.209 nan 8.370 nan 0.000 0.572 194 D N 1.018 121.429 120.400 0.019 0.000 2.671 194 D HA 0.156 4.797 4.640 0.000 0.000 0.273 194 D C -0.220 176.090 176.300 0.017 0.000 1.264 194 D CA -0.617 53.392 54.000 0.014 0.000 0.788 194 D CB 1.580 42.387 40.800 0.011 0.000 1.324 194 D HN -0.010 nan 8.370 nan 0.000 0.424 195 K N 1.489 121.898 120.400 0.014 0.000 2.347 195 K HA 0.421 4.741 4.320 0.000 0.000 0.262 195 K C -2.440 174.171 176.600 0.018 0.000 1.052 195 K CA -1.390 54.908 56.287 0.018 0.000 0.946 195 K CB 1.265 33.775 32.500 0.016 0.000 1.220 195 K HN 0.024 nan 8.250 nan 0.000 0.450 196 P HA -0.057 nan 4.420 nan 0.000 0.264 196 P C 0.406 177.721 177.300 0.025 0.000 1.183 196 P CA -0.078 63.035 63.100 0.021 0.000 0.763 196 P CB 0.716 32.434 31.700 0.031 0.000 0.807 197 K N 0.835 121.244 120.400 0.016 0.000 2.007 197 K HA -0.009 4.311 4.320 0.000 0.000 0.206 197 K C 0.331 176.955 176.600 0.041 0.000 1.047 197 K CA 1.004 57.303 56.287 0.021 0.000 0.937 197 K CB -1.145 31.360 32.500 0.008 0.000 0.718 197 K HN 0.560 nan 8.250 nan 0.000 0.438 198 T N 1.027 115.607 114.554 0.043 0.000 3.102 198 T HA -0.133 4.217 4.350 0.000 0.000 0.447 198 T C 0.082 174.864 174.700 0.137 0.000 0.772 198 T CA 0.485 62.639 62.100 0.090 0.000 2.328 198 T CB -1.532 67.418 68.868 0.137 0.000 1.672 198 T HN 0.435 nan 8.240 nan 0.000 0.625 199 A N 1.722 124.620 122.820 0.130 0.000 3.046 199 A HA 0.601 4.921 4.320 0.000 0.000 0.259 199 A C 1.389 179.049 177.584 0.126 0.000 1.843 199 A CA 0.738 52.839 52.037 0.106 0.000 1.451 199 A CB -0.711 18.325 19.000 0.060 0.000 1.025 199 A HN 1.926 nan 8.150 nan 0.000 0.625 200 G N -1.023 107.802 108.800 0.043 0.000 2.351 200 G HA2 0.438 4.398 3.960 0.000 0.000 0.279 200 G HA3 0.438 4.398 3.960 0.000 0.000 0.279 200 G C -0.903 173.721 174.900 -0.461 0.000 1.297 200 G CA -0.067 44.772 45.100 -0.435 0.000 0.886 200 G HN 0.500 nan 8.290 nan 0.000 0.493 201 T N 0.345 114.380 114.554 -0.864 0.000 2.921 201 T HA 0.495 4.845 4.350 0.000 0.000 0.297 201 T C -1.105 173.302 174.700 -0.489 0.000 1.013 201 T CA -0.200 61.643 62.100 -0.428 0.000 0.990 201 T CB 1.390 70.092 68.868 -0.276 0.000 1.023 201 T HN 0.487 nan 8.240 nan 0.000 0.447 202 W N 3.217 124.510 121.300 -0.012 0.000 2.216 202 W HA 0.439 5.099 4.660 0.000 0.000 0.326 202 W C 0.572 177.083 176.519 -0.013 0.000 1.319 202 W CA -0.434 56.983 57.345 0.120 0.000 1.213 202 W CB 0.665 30.274 29.460 0.248 0.000 1.171 202 W HN 0.111 nan 8.180 nan 0.000 0.557 203 K N 3.229 123.635 120.400 0.010 0.000 2.378 203 K HA 0.279 4.599 4.320 0.000 0.000 0.252 203 K C -1.148 175.318 176.600 -0.224 0.000 0.931 203 K CA -1.119 54.980 56.287 -0.314 0.000 0.794 203 K CB 2.073 33.960 32.500 -1.022 0.000 1.181 203 K HN 0.510 nan 8.250 nan 0.000 0.425 204 Q N 2.557 122.091 119.800 -0.442 0.000 2.333 204 Q HA 0.226 4.566 4.340 0.000 0.000 0.268 204 Q C -1.137 174.701 176.000 -0.270 0.000 1.007 204 Q CA -0.461 54.879 55.803 -0.773 0.000 0.810 204 Q CB 1.226 28.980 28.738 -1.641 0.000 1.264 204 Q HN 0.701 nan 8.270 nan 0.000 0.452 205 D N 0.748 121.108 120.400 -0.067 0.000 2.689 205 D HA 0.274 4.914 4.640 0.000 0.000 0.255 205 D C 0.276 176.532 176.300 -0.074 0.000 1.113 205 D CA -0.564 53.439 54.000 0.005 0.000 1.115 205 D CB 0.363 41.254 40.800 0.152 0.000 1.334 205 D HN 0.325 nan 8.370 nan 0.000 0.621 206 S N -0.842 114.820 115.700 -0.063 0.000 2.400 206 S HA -0.154 4.317 4.470 0.000 0.000 0.232 206 S C 1.423 175.934 174.600 -0.149 0.000 1.025 206 S CA 1.465 59.609 58.200 -0.093 0.000 0.993 206 S CB -0.320 62.836 63.200 -0.073 0.000 0.808 206 S HN 0.428 nan 8.310 nan 0.000 0.478 207 K N 0.340 120.598 120.400 -0.237 0.000 2.098 207 K HA 0.348 4.668 4.320 0.000 0.000 0.203 207 K C 1.256 177.592 176.600 -0.439 0.000 1.051 207 K CA 0.693 56.701 56.287 -0.465 0.000 0.957 207 K CB -0.012 31.902 32.500 -0.976 0.000 0.738 207 K HN 0.383 nan 8.250 nan 0.000 0.447 208 G N -1.079 107.562 108.800 -0.265 0.000 2.399 208 G HA2 0.164 4.124 3.960 0.000 0.000 0.256 208 G HA3 0.164 4.124 3.960 0.000 0.000 0.256 208 G C -1.819 173.244 174.900 0.272 0.000 1.236 208 G CA -1.146 43.967 45.100 0.021 0.000 0.914 208 G HN 0.086 nan 8.290 nan 0.000 0.482 209 W N 1.809 123.382 121.300 0.455 0.000 2.433 209 W HA 0.729 5.389 4.660 -0.000 0.000 0.315 209 W C 0.062 177.009 176.519 0.713 0.000 1.087 209 W CA -0.369 57.280 57.345 0.507 0.000 1.205 209 W CB 1.150 30.797 29.460 0.311 0.000 1.288 209 W HN 0.676 nan 8.180 nan 0.000 0.504 210 W N 3.233 124.909 121.300 0.626 0.000 2.882 210 W HA 0.680 5.340 4.660 -0.000 0.000 0.345 210 W C -2.169 174.563 176.519 0.356 0.000 1.125 210 W CA -2.116 55.453 57.345 0.373 0.000 1.167 210 W CB 0.438 29.784 29.460 -0.190 0.000 1.431 210 W HN 0.273 nan 8.180 nan 0.000 0.543 211 F N 3.507 123.451 119.950 -0.010 0.000 2.402 211 F HA 0.456 4.982 4.527 -0.000 0.000 0.355 211 F C 0.306 175.905 175.800 -0.336 0.000 1.123 211 F CA -1.334 56.342 58.000 -0.539 0.000 1.021 211 F CB 1.068 39.535 39.000 -0.888 0.000 1.160 211 F HN 0.463 nan 8.300 nan 0.000 0.451 212 R N 6.933 126.783 120.500 -1.083 0.000 2.248 212 R HA 0.308 4.648 4.340 0.000 0.000 0.337 212 R C 0.133 175.920 176.300 -0.856 0.000 1.106 212 R CA -0.423 55.277 56.100 -0.667 0.000 0.959 212 R CB 0.272 30.190 30.300 -0.636 0.000 1.075 212 R HN 0.750 nan 8.270 nan 0.000 0.480 213 R N 2.371 122.572 120.500 -0.499 0.000 2.827 213 R HA -0.010 4.330 4.340 0.000 0.000 0.269 213 R C 1.066 177.212 176.300 -0.255 0.000 1.048 213 R CA -0.568 55.316 56.100 -0.360 0.000 1.173 213 R CB 0.357 30.595 30.300 -0.102 0.000 1.070 213 R HN 0.641 nan 8.270 nan 0.000 0.498 214 N N 1.796 120.395 118.700 -0.167 0.000 2.137 214 N HA -0.183 4.557 4.740 0.000 0.000 0.190 214 N C 1.069 176.531 175.510 -0.080 0.000 1.017 214 N CA 1.618 54.599 53.050 -0.115 0.000 0.859 214 N CB -0.366 38.080 38.487 -0.067 0.000 1.002 214 N HN 0.569 nan 8.380 nan 0.000 0.428 215 N N -0.164 118.498 118.700 -0.063 0.000 2.521 215 N HA 0.029 4.770 4.740 0.000 0.000 0.188 215 N C 1.119 176.611 175.510 -0.029 0.000 1.146 215 N CA 0.973 53.998 53.050 -0.041 0.000 0.893 215 N CB -0.173 38.292 38.487 -0.035 0.000 0.975 215 N HN 0.263 nan 8.380 nan 0.000 0.451 216 G N -0.789 107.991 108.800 -0.032 0.000 2.217 216 G HA2 -0.319 3.641 3.960 0.000 0.000 0.246 216 G HA3 -0.319 3.641 3.960 0.000 0.000 0.246 216 G C 0.294 175.250 174.900 0.094 0.000 0.990 216 G CA 0.511 45.624 45.100 0.021 0.000 0.627 216 G HN 0.852 nan 8.290 nan 0.000 0.522 217 S N 0.050 115.774 115.700 0.039 0.000 2.652 217 S HA 0.869 5.339 4.470 0.000 0.000 0.267 217 S C -0.138 174.545 174.600 0.140 0.000 1.201 217 S CA 0.172 58.384 58.200 0.020 0.000 0.996 217 S CB 1.316 64.454 63.200 -0.105 0.000 1.054 217 S HN 1.704 nan 8.310 nan 0.000 0.561 218 F N -2.797 117.167 119.950 0.024 0.000 2.641 218 F HA 0.742 5.269 4.527 0.001 0.000 0.308 218 F C -3.230 172.553 175.800 -0.028 0.000 1.105 218 F CA -2.482 55.525 58.000 0.011 0.000 0.964 218 F CB 0.854 39.959 39.000 0.175 0.000 1.294 218 F HN 0.395 nan 8.300 nan 0.000 0.442 219 P HA 0.280 nan 4.420 nan 0.000 0.275 219 P C -1.749 175.512 177.300 -0.065 0.000 1.227 219 P CA 0.149 63.051 63.100 -0.330 0.000 0.781 219 P CB 1.015 32.278 31.700 -0.728 0.000 0.906 220 Y N -1.210 119.003 120.300 -0.145 0.000 2.552 220 Y HA 0.433 4.983 4.550 0.000 0.000 0.337 220 Y C 0.039 175.900 175.900 -0.064 0.000 1.094 220 Y CA -1.252 56.844 58.100 -0.006 0.000 1.028 220 Y CB 0.535 39.016 38.460 0.036 0.000 1.321 220 Y HN 0.300 nan 8.280 nan 0.000 0.456 221 N N 1.602 120.281 118.700 -0.035 0.000 2.727 221 N HA -0.248 4.492 4.740 0.000 0.000 0.249 221 N C -1.258 174.102 175.510 -0.250 0.000 1.048 221 N CA 1.700 54.688 53.050 -0.103 0.000 0.714 221 N CB -0.723 37.756 38.487 -0.014 0.000 0.959 221 N HN 0.964 nan 8.380 nan 0.000 0.544 222 K N -2.428 117.656 120.400 -0.526 0.000 2.642 222 K HA 0.387 4.707 4.320 0.000 0.000 0.290 222 K C -1.394 175.009 176.600 -0.330 0.000 1.006 222 K CA -0.904 55.200 56.287 -0.304 0.000 0.869 222 K CB 0.734 33.159 32.500 -0.124 0.000 1.499 222 K HN -0.044 nan 8.250 nan 0.000 0.403 223 W N 1.135 122.500 121.300 0.108 0.000 2.381 223 W HA 0.454 5.114 4.660 0.000 0.000 0.329 223 W C -0.212 176.587 176.519 0.466 0.000 1.157 223 W CA 0.361 57.915 57.345 0.350 0.000 1.240 223 W CB 1.490 31.086 29.460 0.228 0.000 1.199 223 W HN 0.696 nan 8.180 nan 0.000 0.579 224 E N 2.366 123.091 120.200 0.874 0.000 2.343 224 E HA 0.148 4.498 4.350 0.000 0.000 0.286 224 E C -1.371 175.354 176.600 0.207 0.000 0.915 224 E CA -0.853 55.827 56.400 0.467 0.000 0.784 224 E CB 1.184 30.998 29.700 0.191 0.000 1.251 224 E HN 0.331 nan 8.360 nan 0.000 0.407 225 K N 5.360 125.466 120.400 -0.491 0.000 2.276 225 K HA 0.389 4.709 4.320 0.000 0.000 0.285 225 K C -0.897 175.505 176.600 -0.329 0.000 1.062 225 K CA -0.258 55.581 56.287 -0.747 0.000 0.918 225 K CB 0.504 32.138 32.500 -1.443 0.000 1.055 225 K HN 0.473 nan 8.250 nan 0.000 0.477 226 I N 3.071 123.566 120.570 -0.125 0.000 2.447 226 I HA 0.227 4.397 4.170 0.000 0.000 0.287 226 I C 0.740 176.855 176.117 -0.005 0.000 1.023 226 I CA -0.669 60.506 61.300 -0.208 0.000 1.083 226 I CB 1.979 39.653 38.000 -0.544 0.000 1.245 226 I HN 0.954 nan 8.210 nan 0.000 0.434 227 G N 4.171 112.947 108.800 -0.041 0.000 2.249 227 G HA2 -0.153 3.807 3.960 0.000 0.000 0.273 227 G HA3 -0.153 3.807 3.960 0.000 0.000 0.273 227 G C 0.972 175.876 174.900 0.007 0.000 1.036 227 G CA 0.607 45.724 45.100 0.029 0.000 0.824 227 G HN 1.594 nan 8.290 nan 0.000 0.504 228 G N -3.304 105.455 108.800 -0.068 0.000 2.148 228 G HA2 0.027 3.987 3.960 0.000 0.000 0.254 228 G HA3 0.027 3.987 3.960 0.000 0.000 0.254 228 G C 0.262 175.091 174.900 -0.119 0.000 0.981 228 G CA 0.632 45.672 45.100 -0.100 0.000 0.670 228 G HN 1.715 nan 8.290 nan 0.000 0.528 229 V N -0.606 119.249 119.914 -0.098 0.000 2.604 229 V HA 0.694 4.814 4.120 0.000 0.000 0.305 229 V C -0.031 175.969 176.094 -0.157 0.000 1.043 229 V CA -1.155 61.076 62.300 -0.114 0.000 0.888 229 V CB 1.612 33.376 31.823 -0.100 0.000 0.995 229 V HN 0.295 nan 8.190 nan 0.000 0.429 230 W N 3.193 124.457 121.300 -0.059 0.000 2.315 230 W HA 0.642 5.301 4.660 -0.001 0.000 0.316 230 W C -0.639 175.872 176.519 -0.014 0.000 1.211 230 W CA 0.093 57.501 57.345 0.105 0.000 1.201 230 W CB 0.798 30.326 29.460 0.113 0.000 1.184 230 W HN 0.477 nan 8.180 nan 0.000 0.544 231 Y N 1.456 122.111 120.300 0.592 0.000 2.581 231 Y HA 0.378 4.928 4.550 -0.000 0.000 0.345 231 Y C -1.121 174.906 175.900 0.211 0.000 1.036 231 Y CA -1.700 56.566 58.100 0.276 0.000 1.042 231 Y CB 1.540 40.042 38.460 0.070 0.000 1.289 231 Y HN 0.282 nan 8.280 nan 0.000 0.471 232 Y N 1.849 122.040 120.300 -0.182 0.000 2.350 232 Y HA 0.642 5.192 4.550 -0.000 0.000 0.338 232 Y C -1.832 173.850 175.900 -0.364 0.000 0.961 232 Y CA -1.650 56.184 58.100 -0.445 0.000 1.100 232 Y CB 0.768 38.609 38.460 -1.031 0.000 1.179 232 Y HN 0.454 nan 8.280 nan 0.000 0.454 233 F N 4.833 124.404 119.950 -0.631 0.000 2.436 233 F HA 0.288 4.815 4.527 0.000 0.000 0.340 233 F C 0.266 175.884 175.800 -0.304 0.000 1.113 233 F CA -1.005 56.849 58.000 -0.243 0.000 1.022 233 F CB 0.850 39.808 39.000 -0.070 0.000 1.128 233 F HN 0.573 nan 8.300 nan 0.000 0.466 234 D N -0.082 120.421 120.400 0.172 0.000 2.356 234 D HA 0.059 4.700 4.640 0.000 0.000 0.258 234 D C 1.369 177.816 176.300 0.246 0.000 1.279 234 D CA 0.016 54.149 54.000 0.222 0.000 1.016 234 D CB -0.025 40.924 40.800 0.250 0.000 1.107 234 D HN 0.411 nan 8.370 nan 0.000 0.544 235 S N -1.026 114.817 115.700 0.238 0.000 2.419 235 S HA -0.215 4.255 4.470 0.000 0.000 0.235 235 S C 1.232 175.970 174.600 0.230 0.000 1.019 235 S CA 0.835 59.187 58.200 0.252 0.000 0.982 235 S CB -0.516 62.794 63.200 0.183 0.000 0.789 235 S HN 0.512 nan 8.310 nan 0.000 0.490 236 K N 0.610 121.142 120.400 0.221 0.000 2.387 236 K HA 0.315 4.635 4.320 0.000 0.000 0.198 236 K C 1.084 177.694 176.600 0.016 0.000 1.022 236 K CA 0.338 56.716 56.287 0.152 0.000 1.128 236 K CB 0.154 32.806 32.500 0.255 0.000 0.853 236 K HN 0.542 nan 8.250 nan 0.000 0.523 237 G N 1.096 110.015 108.800 0.198 0.000 2.157 237 G HA2 -0.278 3.682 3.960 0.000 0.000 0.248 237 G HA3 -0.278 3.682 3.960 0.000 0.000 0.248 237 G C -0.421 174.561 174.900 0.137 0.000 0.979 237 G CA -0.172 45.055 45.100 0.211 0.000 0.650 237 G HN 0.290 nan 8.290 nan 0.000 0.529 238 Y N 0.587 121.127 120.300 0.400 0.000 2.330 238 Y HA 0.486 5.037 4.550 0.000 0.000 0.336 238 Y C 1.644 177.700 175.900 0.259 0.000 1.036 238 Y CA -0.638 57.694 58.100 0.387 0.000 1.125 238 Y CB 0.856 39.456 38.460 0.232 0.000 1.194 238 Y HN 0.579 nan 8.280 nan 0.000 0.469 239 C N 3.711 123.158 119.300 0.245 0.000 2.644 239 C HA 0.494 4.954 4.460 0.000 0.000 0.417 239 C C 0.346 175.346 174.990 0.016 0.000 1.304 239 C CA -1.358 57.510 59.018 -0.251 0.000 2.035 239 C CB -1.139 26.337 27.740 -0.440 0.000 2.673 239 C HN 0.748 nan 8.230 nan 0.000 0.602 240 L N 4.163 125.371 121.223 -0.026 0.000 2.439 240 L HA 0.488 4.828 4.340 0.000 0.000 0.269 240 L C 1.017 177.861 176.870 -0.043 0.000 1.179 240 L CA 0.498 55.340 54.840 0.004 0.000 0.828 240 L CB 0.759 42.810 42.059 -0.013 0.000 1.106 240 L HN 1.007 nan 8.230 nan 0.000 0.467 241 T N -2.384 112.140 114.554 -0.051 0.000 2.916 241 T HA 0.351 4.701 4.350 0.000 0.000 0.298 241 T C 0.020 174.632 174.700 -0.145 0.000 1.031 241 T CA -0.747 61.300 62.100 -0.090 0.000 0.993 241 T CB 1.635 70.497 68.868 -0.010 0.000 1.045 241 T HN 0.520 nan 8.240 nan 0.000 0.454 242 S N 0.594 116.142 115.700 -0.253 0.000 3.631 242 S HA -0.156 4.314 4.470 0.000 0.000 0.366 242 S C -0.111 174.314 174.600 -0.291 0.000 0.993 242 S CA 1.167 59.224 58.200 -0.238 0.000 1.167 242 S CB -1.463 61.722 63.200 -0.024 0.000 0.909 242 S HN 0.959 nan 8.310 nan 0.000 0.478 243 E N -1.117 118.719 120.200 -0.606 0.000 2.331 243 E HA 0.452 4.802 4.350 0.000 0.000 0.275 243 E C -0.890 175.505 176.600 -0.342 0.000 0.895 243 E CA -0.858 55.365 56.400 -0.296 0.000 0.753 243 E CB 1.157 30.793 29.700 -0.107 0.000 1.216 243 E HN 0.367 nan 8.360 nan 0.000 0.434 244 W N 3.457 124.814 121.300 0.096 0.000 2.261 244 W HA 0.417 5.077 4.660 -0.000 0.000 0.323 244 W C -0.475 176.186 176.519 0.237 0.000 1.243 244 W CA -0.402 57.104 57.345 0.267 0.000 1.210 244 W CB 0.833 30.462 29.460 0.281 0.000 1.149 244 W HN 0.271 nan 8.180 nan 0.000 0.562 245 L N 3.981 125.544 121.223 0.567 0.000 2.438 245 L HA 0.412 4.752 4.340 0.000 0.000 0.270 245 L C -0.817 176.107 176.870 0.090 0.000 0.972 245 L CA -1.209 53.746 54.840 0.191 0.000 0.831 245 L CB 1.523 43.498 42.059 -0.141 0.000 1.273 245 L HN 0.341 nan 8.230 nan 0.000 0.405 246 K N 3.264 123.444 120.400 -0.367 0.000 2.253 246 K HA 0.467 4.787 4.320 0.000 0.000 0.277 246 K C -1.420 174.983 176.600 -0.328 0.000 1.053 246 K CA -0.278 55.535 56.287 -0.790 0.000 0.892 246 K CB 0.735 32.447 32.500 -1.315 0.000 1.102 246 K HN 0.709 nan 8.250 nan 0.000 0.469 247 D N 3.313 123.667 120.400 -0.077 0.000 2.686 247 D HA 0.197 4.837 4.640 0.000 0.000 0.249 247 D C -1.067 175.277 176.300 0.073 0.000 1.260 247 D CA -0.208 53.804 54.000 0.020 0.000 0.910 247 D CB 0.711 41.567 40.800 0.093 0.000 1.323 247 D HN 0.650 nan 8.370 nan 0.000 0.561 248 N N 3.588 122.284 118.700 -0.006 0.000 2.727 248 N HA -0.209 4.531 4.740 0.000 0.000 0.251 248 N C -0.459 175.033 175.510 -0.030 0.000 1.040 248 N CA 1.192 54.239 53.050 -0.006 0.000 0.712 248 N CB -0.311 38.188 38.487 0.019 0.000 0.912 248 N HN 0.544 nan 8.380 nan 0.000 0.545 249 E N -3.203 116.943 120.200 -0.091 0.000 3.799 249 E HA -0.271 4.079 4.350 0.000 0.000 0.320 249 E C -0.383 176.134 176.600 -0.137 0.000 0.760 249 E CA 1.495 57.828 56.400 -0.110 0.000 1.153 249 E CB -1.194 28.477 29.700 -0.047 0.000 1.589 249 E HN 0.757 nan 8.360 nan 0.000 0.448 250 K N -0.696 119.620 120.400 -0.140 0.000 2.208 250 K HA 0.505 4.825 4.320 0.000 0.000 0.247 250 K C -0.429 176.001 176.600 -0.283 0.000 0.953 250 K CA -0.624 55.562 56.287 -0.169 0.000 0.837 250 K CB 0.989 33.381 32.500 -0.180 0.000 1.131 250 K HN -0.145 nan 8.250 nan 0.000 0.431 251 W N 1.625 122.814 121.300 -0.185 0.000 2.478 251 W HA 0.350 5.011 4.660 0.001 0.000 0.318 251 W C -0.667 175.781 176.519 -0.117 0.000 1.062 251 W CA -0.234 57.099 57.345 -0.022 0.000 1.210 251 W CB 0.760 30.207 29.460 -0.022 0.000 1.325 251 W HN 0.424 nan 8.180 nan 0.000 0.496 252 Y N 1.540 122.151 120.300 0.518 0.000 2.562 252 Y HA 0.464 5.014 4.550 -0.000 0.000 0.343 252 Y C -0.999 175.140 175.900 0.399 0.000 1.025 252 Y CA -1.761 56.584 58.100 0.408 0.000 1.082 252 Y CB 1.517 40.225 38.460 0.413 0.000 1.264 252 Y HN 0.281 nan 8.280 nan 0.000 0.478 253 Y N 2.497 122.898 120.300 0.168 0.000 2.329 253 Y HA 0.520 5.070 4.550 0.000 0.000 0.328 253 Y C -1.746 174.099 175.900 -0.091 0.000 0.992 253 Y CA -1.210 56.758 58.100 -0.221 0.000 1.151 253 Y CB 0.853 38.880 38.460 -0.723 0.000 1.150 253 Y HN 0.425 nan 8.280 nan 0.000 0.450 254 L N 6.803 127.629 121.223 -0.662 0.000 2.281 254 L HA 0.358 4.698 4.340 0.000 0.000 0.285 254 L C 0.242 176.717 176.870 -0.658 0.000 1.074 254 L CA -0.306 54.275 54.840 -0.431 0.000 0.817 254 L CB 0.823 42.713 42.059 -0.282 0.000 1.168 254 L HN 0.710 nan 8.230 nan 0.000 0.434 255 K N 1.441 121.668 120.400 -0.289 0.000 2.149 255 K HA 0.018 4.338 4.320 0.000 0.000 0.245 255 K C 0.880 177.407 176.600 -0.123 0.000 1.024 255 K CA -0.296 55.914 56.287 -0.128 0.000 0.899 255 K CB 0.645 33.137 32.500 -0.013 0.000 1.038 255 K HN 0.562 nan 8.250 nan 0.000 0.496 256 D N 0.223 120.594 120.400 -0.049 0.000 2.271 256 D HA -0.228 4.412 4.640 0.000 0.000 0.207 256 D C 0.843 177.106 176.300 -0.062 0.000 0.983 256 D CA 1.311 55.285 54.000 -0.042 0.000 0.878 256 D CB -0.273 40.519 40.800 -0.014 0.000 0.920 256 D HN 0.550 nan 8.370 nan 0.000 0.479 257 N N -0.866 117.782 118.700 -0.086 0.000 2.235 257 N HA 0.120 4.860 4.740 0.000 0.000 0.209 257 N C 1.550 176.994 175.510 -0.110 0.000 1.122 257 N CA 0.506 53.474 53.050 -0.136 0.000 0.845 257 N CB 0.335 38.739 38.487 -0.138 0.000 1.004 257 N HN 0.351 nan 8.380 nan 0.000 0.499 258 G N -0.291 108.467 108.800 -0.071 0.000 2.304 258 G HA2 -0.281 3.679 3.960 0.000 0.000 0.252 258 G HA3 -0.281 3.679 3.960 0.000 0.000 0.252 258 G C 0.338 175.188 174.900 -0.084 0.000 1.014 258 G CA 0.264 45.379 45.100 0.025 0.000 0.619 258 G HN 0.849 nan 8.290 nan 0.000 0.525 259 A N 1.005 123.665 122.820 -0.267 0.000 2.477 259 A HA 0.618 4.938 4.320 0.000 0.000 0.246 259 A C 0.767 178.255 177.584 -0.160 0.000 1.078 259 A CA 0.814 52.581 52.037 -0.451 0.000 0.770 259 A CB 0.222 19.025 19.000 -0.328 0.000 1.011 259 A HN 1.315 nan 8.150 nan 0.000 0.494 260 M N 3.383 122.960 119.600 -0.039 0.000 2.269 260 M HA 0.360 4.840 4.480 0.000 0.000 0.350 260 M C 0.510 176.866 176.300 0.094 0.000 1.429 260 M CA -0.064 55.327 55.300 0.151 0.000 1.063 260 M CB 0.157 32.953 32.600 0.326 0.000 1.841 260 M HN 0.822 nan 8.290 nan 0.000 0.455 261 A N 4.445 127.330 122.820 0.109 0.000 2.425 261 A HA 0.426 4.746 4.320 0.000 0.000 0.249 261 A C -0.034 177.580 177.584 0.050 0.000 1.084 261 A CA -0.073 52.017 52.037 0.088 0.000 0.781 261 A CB 0.458 19.537 19.000 0.132 0.000 1.019 261 A HN 0.838 nan 8.150 nan 0.000 0.490 262 T N 0.852 115.414 114.554 0.012 0.000 2.916 262 T HA 0.634 4.984 4.350 0.000 0.000 0.298 262 T C 0.255 174.898 174.700 -0.095 0.000 1.031 262 T CA 1.131 63.199 62.100 -0.053 0.000 0.993 262 T CB 0.668 69.534 68.868 -0.003 0.000 1.045 262 T HN 2.621 nan 8.240 nan 0.000 0.454 263 G N 3.132 111.747 108.800 -0.309 0.000 2.642 263 G HA2 -0.203 3.757 3.960 0.000 0.000 0.231 263 G HA3 -0.203 3.757 3.960 0.000 0.000 0.231 263 G C -0.654 174.100 174.900 -0.243 0.000 1.338 263 G CA -0.207 44.682 45.100 -0.351 0.000 0.883 263 G HN 0.855 nan 8.290 nan 0.000 0.570 264 W N -0.827 120.584 121.300 0.185 0.000 2.181 264 W HA 0.488 5.149 4.660 0.001 0.000 0.335 264 W C 0.672 177.328 176.519 0.229 0.000 1.310 264 W CA 0.668 58.166 57.345 0.255 0.000 1.226 264 W CB 1.071 30.567 29.460 0.061 0.000 1.155 264 W HN 0.645 nan 8.180 nan 0.000 0.565 265 V N 5.906 126.123 119.914 0.505 0.000 2.851 265 V HA 0.456 4.576 4.120 0.000 0.000 0.307 265 V C -1.573 174.423 176.094 -0.164 0.000 1.129 265 V CA -1.257 61.139 62.300 0.159 0.000 0.932 265 V CB 1.800 33.635 31.823 0.021 0.000 1.024 265 V HN 0.324 nan 8.190 nan 0.000 0.426 266 L N 7.447 128.323 121.223 -0.580 0.000 2.260 266 L HA 0.628 4.968 4.340 0.000 0.000 0.289 266 L C -0.603 175.939 176.870 -0.546 0.000 1.057 266 L CA 0.340 54.587 54.840 -0.988 0.000 0.811 266 L CB 1.317 42.659 42.059 -1.195 0.000 1.184 266 L HN 0.508 nan 8.230 nan 0.000 0.429 267 V N 7.368 127.015 119.914 -0.446 0.000 2.293 267 V HA 0.698 4.819 4.120 0.000 0.000 0.275 267 V C 0.976 176.967 176.094 -0.171 0.000 1.021 267 V CA 0.363 62.431 62.300 -0.385 0.000 0.815 267 V CB -0.075 31.455 31.823 -0.487 0.000 1.025 267 V HN 1.118 nan 8.190 nan 0.000 0.448 268 G N 5.411 114.128 108.800 -0.139 0.000 2.595 268 G HA2 -0.319 3.641 3.960 0.000 0.000 0.297 268 G HA3 -0.319 3.641 3.960 0.000 0.000 0.297 268 G C 0.909 175.734 174.900 -0.126 0.000 1.181 268 G CA 0.823 45.879 45.100 -0.074 0.000 0.963 268 G HN 1.473 nan 8.290 nan 0.000 0.541 269 S N 0.555 116.198 115.700 -0.096 0.000 2.629 269 S HA 0.507 4.977 4.470 0.000 0.000 0.236 269 S C 0.301 174.816 174.600 -0.142 0.000 1.010 269 S CA 0.761 58.893 58.200 -0.112 0.000 0.981 269 S CB 0.682 63.861 63.200 -0.035 0.000 0.919 269 S HN 0.755 nan 8.310 nan 0.000 0.514 270 E N 0.389 120.497 120.200 -0.153 0.000 2.222 270 E HA 0.402 4.752 4.350 0.000 0.000 0.272 270 E C -1.573 174.827 176.600 -0.334 0.000 0.982 270 E CA -0.804 55.519 56.400 -0.128 0.000 0.842 270 E CB 0.950 30.663 29.700 0.022 0.000 1.144 270 E HN 0.419 nan 8.360 nan 0.000 0.397 271 W N 1.490 122.663 121.300 -0.212 0.000 2.433 271 W HA 0.369 5.029 4.660 -0.000 0.000 0.315 271 W C -0.717 175.629 176.519 -0.289 0.000 1.087 271 W CA -0.257 56.948 57.345 -0.232 0.000 1.205 271 W CB 0.758 29.887 29.460 -0.552 0.000 1.288 271 W HN 0.457 nan 8.180 nan 0.000 0.504 272 Y N 1.579 122.127 120.300 0.412 0.000 2.545 272 Y HA 0.404 4.954 4.550 0.000 0.000 0.348 272 Y C -1.048 174.983 175.900 0.220 0.000 1.002 272 Y CA -1.473 56.812 58.100 0.309 0.000 1.039 272 Y CB 1.925 40.527 38.460 0.235 0.000 1.271 272 Y HN 0.273 nan 8.280 nan 0.000 0.467 273 Y N 3.700 123.930 120.300 -0.116 0.000 2.331 273 Y HA 0.602 5.152 4.550 0.000 0.000 0.334 273 Y C -1.390 174.369 175.900 -0.235 0.000 0.960 273 Y CA -1.398 56.362 58.100 -0.567 0.000 1.130 273 Y CB 0.970 38.630 38.460 -1.335 0.000 1.164 273 Y HN 0.436 nan 8.280 nan 0.000 0.458 274 M N 4.824 124.020 119.600 -0.674 0.000 2.404 274 M HA 0.274 4.754 4.480 0.000 0.000 0.338 274 M C -0.487 175.409 176.300 -0.674 0.000 1.150 274 M CA -0.960 54.068 55.300 -0.454 0.000 1.016 274 M CB 1.123 33.597 32.600 -0.210 0.000 1.672 274 M HN 0.742 nan 8.290 nan 0.000 0.448 275 D N 0.729 120.899 120.400 -0.384 0.000 2.393 275 D HA 0.075 4.716 4.640 0.000 0.000 0.246 275 D C 0.193 176.377 176.300 -0.193 0.000 1.275 275 D CA -0.256 53.580 54.000 -0.274 0.000 0.979 275 D CB 0.630 41.358 40.800 -0.120 0.000 1.101 275 D HN 0.459 nan 8.370 nan 0.000 0.505 276 D N -1.220 119.120 120.400 -0.099 0.000 2.384 276 D HA -0.128 4.512 4.640 0.000 0.000 0.222 276 D C 1.254 177.529 176.300 -0.041 0.000 0.976 276 D CA 0.781 54.754 54.000 -0.045 0.000 0.915 276 D CB -0.107 40.698 40.800 0.009 0.000 0.896 276 D HN 0.363 nan 8.370 nan 0.000 0.523 277 S N -0.994 114.664 115.700 -0.070 0.000 2.575 277 S HA 0.251 4.721 4.470 0.000 0.000 0.215 277 S C 1.569 176.125 174.600 -0.073 0.000 0.966 277 S CA 0.898 59.044 58.200 -0.090 0.000 0.911 277 S CB 0.085 63.230 63.200 -0.091 0.000 0.780 277 S HN 0.331 nan 8.310 nan 0.000 0.514 278 G N 0.506 109.269 108.800 -0.062 0.000 2.199 278 G HA2 -0.178 3.782 3.960 0.000 0.000 0.254 278 G HA3 -0.178 3.782 3.960 0.000 0.000 0.254 278 G C 0.228 175.051 174.900 -0.127 0.000 0.982 278 G CA 0.045 45.156 45.100 0.018 0.000 0.632 278 G HN 1.221 nan 8.290 nan 0.000 0.529 279 A N 0.723 123.356 122.820 -0.312 0.000 2.366 279 A HA 0.726 5.046 4.320 0.000 0.000 0.272 279 A C 0.681 178.115 177.584 -0.251 0.000 1.135 279 A CA 0.553 52.267 52.037 -0.538 0.000 0.804 279 A CB 0.379 19.123 19.000 -0.426 0.000 1.064 279 A HN 1.230 nan 8.150 nan 0.000 0.499 280 M N 3.342 122.855 119.600 -0.146 0.000 2.250 280 M HA 0.213 4.693 4.480 0.000 0.000 0.337 280 M C -0.909 175.382 176.300 -0.014 0.000 1.161 280 M CA 0.508 55.810 55.300 0.003 0.000 1.088 280 M CB 0.215 32.900 32.600 0.141 0.000 1.639 280 M HN 0.398 nan 8.290 nan 0.000 0.447 281 V N 4.969 124.892 119.914 0.016 0.000 2.398 281 V HA 0.404 4.524 4.120 0.000 0.000 0.286 281 V C 0.366 176.481 176.094 0.035 0.000 1.026 281 V CA -0.616 61.710 62.300 0.044 0.000 0.868 281 V CB 1.321 33.229 31.823 0.143 0.000 0.982 281 V HN 1.007 nan 8.190 nan 0.000 0.443 282 T N 1.636 116.183 114.554 -0.012 0.000 2.936 282 T HA 0.875 5.225 4.350 0.000 0.000 0.282 282 T C 0.459 175.068 174.700 -0.152 0.000 1.003 282 T CA 0.204 62.245 62.100 -0.098 0.000 1.005 282 T CB 1.661 70.460 68.868 -0.115 0.000 1.097 282 T HN 1.806 nan 8.240 nan 0.000 0.532 283 G N -0.080 108.466 108.800 -0.424 0.000 2.568 283 G HA2 -0.158 3.802 3.960 0.000 0.000 0.222 283 G HA3 -0.158 3.802 3.960 0.000 0.000 0.222 283 G C -0.979 173.750 174.900 -0.285 0.000 1.321 283 G CA -0.516 44.292 45.100 -0.487 0.000 0.893 283 G HN 0.943 nan 8.290 nan 0.000 0.569 284 W N -0.095 121.297 121.300 0.152 0.000 2.311 284 W HA 0.532 5.192 4.660 -0.000 0.000 0.310 284 W C 0.254 177.025 176.519 0.420 0.000 1.274 284 W CA -0.443 57.091 57.345 0.315 0.000 1.215 284 W CB 1.405 30.919 29.460 0.090 0.000 1.227 284 W HN 0.358 nan 8.180 nan 0.000 0.523 285 V N 4.217 124.624 119.914 0.822 0.000 2.623 285 V HA 0.298 4.418 4.120 0.000 0.000 0.304 285 V C -0.343 176.061 176.094 0.517 0.000 1.054 285 V CA -1.642 60.966 62.300 0.513 0.000 0.882 285 V CB 1.667 33.595 31.823 0.176 0.000 1.002 285 V HN 0.390 nan 8.190 nan 0.000 0.424 286 K N 3.170 123.495 120.400 -0.126 0.000 2.159 286 K HA 0.514 4.834 4.320 0.000 0.000 0.266 286 K C -1.758 174.758 176.600 -0.139 0.000 0.975 286 K CA -0.648 55.263 56.287 -0.626 0.000 0.865 286 K CB 1.304 32.701 32.500 -1.837 0.000 1.087 286 K HN 0.688 nan 8.250 nan 0.000 0.446 287 Y N 5.962 126.105 120.300 -0.262 0.000 2.464 287 Y HA 0.200 4.750 4.550 0.000 0.000 0.326 287 Y C 0.036 175.593 175.900 -0.570 0.000 0.969 287 Y CA -0.190 57.647 58.100 -0.438 0.000 1.270 287 Y CB 0.277 38.118 38.460 -1.032 0.000 1.103 287 Y HN 0.928 nan 8.280 nan 0.000 0.491 288 K N 1.628 121.296 120.400 -1.220 0.000 3.238 288 K HA -0.368 3.952 4.320 0.000 0.000 0.187 288 K C 0.461 176.547 176.600 -0.857 0.000 0.809 288 K CA 1.916 57.162 56.287 -1.735 0.000 0.511 288 K CB -1.049 30.254 32.500 -1.996 0.000 0.762 288 K HN 0.594 nan 8.250 nan 0.000 0.754 289 N N 1.489 119.902 118.700 -0.478 0.000 2.356 289 N HA 0.055 4.795 4.740 0.000 0.000 0.178 289 N C -0.248 175.338 175.510 0.128 0.000 1.075 289 N CA 0.344 53.379 53.050 -0.026 0.000 0.889 289 N CB -0.031 38.503 38.487 0.077 0.000 0.999 289 N HN 0.262 nan 8.380 nan 0.000 0.464 290 N N -0.073 118.619 118.700 -0.012 0.000 2.487 290 N HA 0.172 4.912 4.740 0.000 0.000 0.292 290 N C -0.680 174.866 175.510 0.061 0.000 1.108 290 N CA -0.152 52.983 53.050 0.141 0.000 0.956 290 N CB 0.988 39.490 38.487 0.024 0.000 1.176 290 N HN 0.032 nan 8.380 nan 0.000 0.484 291 W N 0.917 122.361 121.300 0.240 0.000 2.551 291 W HA 0.410 5.070 4.660 -0.000 0.000 0.330 291 W C -0.657 176.041 176.519 0.298 0.000 1.063 291 W CA -0.498 57.032 57.345 0.308 0.000 1.222 291 W CB 0.930 30.529 29.460 0.232 0.000 1.349 291 W HN 0.361 nan 8.180 nan 0.000 0.536 292 Y N 2.266 123.140 120.300 0.957 0.000 2.406 292 Y HA 0.278 4.828 4.550 0.000 0.000 0.340 292 Y C -1.058 175.189 175.900 0.579 0.000 0.975 292 Y CA -1.378 57.167 58.100 0.742 0.000 1.056 292 Y CB 1.400 40.192 38.460 0.553 0.000 1.210 292 Y HN 0.260 nan 8.280 nan 0.000 0.448 293 Y N 4.631 125.073 120.300 0.238 0.000 2.356 293 Y HA 0.663 5.213 4.550 0.000 0.000 0.334 293 Y C -1.093 174.784 175.900 -0.039 0.000 0.958 293 Y CA -1.188 56.694 58.100 -0.362 0.000 1.196 293 Y CB 0.687 38.499 38.460 -1.081 0.000 1.137 293 Y HN 0.619 nan 8.280 nan 0.000 0.485 294 M N 5.523 124.897 119.600 -0.376 0.000 2.364 294 M HA 0.559 5.039 4.480 0.000 0.000 0.334 294 M C -0.412 175.695 176.300 -0.323 0.000 1.107 294 M CA -0.573 54.619 55.300 -0.180 0.000 0.988 294 M CB 2.236 34.856 32.600 0.034 0.000 1.673 294 M HN 0.680 nan 8.290 nan 0.000 0.441 295 T N -1.581 112.875 114.554 -0.165 0.000 2.883 295 T HA 0.668 5.018 4.350 0.000 0.000 0.296 295 T C -0.400 174.194 174.700 -0.178 0.000 1.117 295 T CA -0.890 61.104 62.100 -0.176 0.000 1.006 295 T CB 1.415 70.207 68.868 -0.125 0.000 1.191 295 T HN 0.770 nan 8.240 nan 0.000 0.508 296 N N -1.077 117.488 118.700 -0.225 0.000 2.301 296 N HA 0.090 4.830 4.740 0.000 0.000 0.247 296 N C -0.202 175.147 175.510 -0.268 0.000 1.347 296 N CA -0.624 52.178 53.050 -0.413 0.000 0.844 296 N CB 0.300 38.383 38.487 -0.674 0.000 1.332 296 N HN 0.788 nan 8.380 nan 0.000 0.494 297 E N 2.468 122.587 120.200 -0.134 0.000 2.694 297 E HA -0.129 4.221 4.350 0.000 0.000 0.250 297 E C -0.093 176.474 176.600 -0.054 0.000 0.963 297 E CA 0.403 56.771 56.400 -0.054 0.000 0.949 297 E CB 0.189 29.870 29.700 -0.032 0.000 0.911 297 E HN 0.226 nan 8.360 nan 0.000 0.500 298 R N 3.025 123.535 120.500 0.016 0.000 3.758 298 R HA -0.232 4.108 4.340 0.000 0.000 0.299 298 R C 1.044 177.351 176.300 0.013 0.000 1.182 298 R CA 1.040 57.164 56.100 0.039 0.000 0.809 298 R CB -2.576 27.732 30.300 0.012 0.000 1.249 298 R HN 0.983 nan 8.270 nan 0.000 0.497 299 G N -0.327 108.436 108.800 -0.061 0.000 2.162 299 G HA2 -0.322 3.639 3.960 0.000 0.000 0.260 299 G HA3 -0.322 3.639 3.960 0.000 0.000 0.260 299 G C -0.030 174.570 174.900 -0.500 0.000 0.976 299 G CA 0.328 45.214 45.100 -0.356 0.000 0.655 299 G HN 0.398 nan 8.290 nan 0.000 0.533 300 N N 1.416 119.907 118.700 -0.348 0.000 2.521 300 N HA 0.339 5.079 4.740 0.000 0.000 0.236 300 N C 0.644 175.935 175.510 -0.364 0.000 1.067 300 N CA 0.014 52.896 53.050 -0.280 0.000 0.939 300 N CB 0.489 38.892 38.487 -0.140 0.000 1.201 300 N HN 0.181 nan 8.380 nan 0.000 0.511 301 M N 1.941 121.239 119.600 -0.503 0.000 2.188 301 M HA 0.249 4.730 4.480 0.000 0.000 0.354 301 M C -0.008 176.255 176.300 -0.061 0.000 1.342 301 M CA -0.438 54.562 55.300 -0.501 0.000 1.117 301 M CB 0.065 32.088 32.600 -0.963 0.000 1.670 301 M HN -0.028 nan 8.290 nan 0.000 0.466 302 V N 2.234 122.202 119.914 0.090 0.000 2.638 302 V HA 0.503 4.623 4.120 0.000 0.000 0.306 302 V C -0.297 175.893 176.094 0.162 0.000 1.052 302 V CA -0.668 61.721 62.300 0.148 0.000 0.885 302 V CB 2.213 34.083 31.823 0.078 0.000 0.999 302 V HN 0.903 nan 8.190 nan 0.000 0.424 303 S N 4.353 120.102 115.700 0.082 0.000 2.653 303 S HA 0.404 4.874 4.470 0.000 0.000 0.272 303 S C -0.473 174.249 174.600 0.204 0.000 1.221 303 S CA -0.729 57.470 58.200 -0.002 0.000 1.149 303 S CB 0.062 63.031 63.200 -0.386 0.000 1.029 303 S HN 0.738 nan 8.310 nan 0.000 0.481 304 N N 4.074 122.969 118.700 0.325 0.000 2.401 304 N HA 0.095 4.835 4.740 0.000 0.000 0.255 304 N C -0.337 175.450 175.510 0.462 0.000 1.110 304 N CA -0.060 53.260 53.050 0.450 0.000 0.949 304 N CB 1.214 40.057 38.487 0.594 0.000 1.110 304 N HN 0.734 nan 8.380 nan 0.000 0.490 305 E N 2.531 122.810 120.200 0.131 0.000 2.197 305 E HA 0.276 4.626 4.350 0.000 0.000 0.281 305 E C -1.216 175.262 176.600 -0.204 0.000 0.995 305 E CA -0.469 55.889 56.400 -0.071 0.000 0.808 305 E CB 0.579 30.234 29.700 -0.075 0.000 1.093 305 E HN 0.233 nan 8.360 nan 0.000 0.394 306 F N 5.134 125.127 119.950 0.072 0.000 2.445 306 F HA 0.349 4.876 4.527 0.000 0.000 0.348 306 F C -0.214 175.715 175.800 0.215 0.000 1.125 306 F CA -0.935 57.224 58.000 0.264 0.000 0.983 306 F CB 0.926 40.232 39.000 0.510 0.000 1.198 306 F HN 0.329 nan 8.300 nan 0.000 0.436 307 I N 3.298 124.008 120.570 0.233 0.000 2.371 307 I HA 0.183 4.354 4.170 0.000 0.000 0.290 307 I C 0.342 176.505 176.117 0.077 0.000 1.028 307 I CA -0.673 60.699 61.300 0.120 0.000 1.345 307 I CB 1.198 39.196 38.000 -0.004 0.000 1.407 307 I HN 0.568 nan 8.210 nan 0.000 0.501 308 K N 4.071 124.414 120.400 -0.095 0.000 2.270 308 K HA 0.279 4.599 4.320 0.000 0.000 0.276 308 K C -0.298 176.108 176.600 -0.323 0.000 1.023 308 K CA 0.026 55.995 56.287 -0.530 0.000 0.955 308 K CB 0.681 32.799 32.500 -0.637 0.000 0.975 308 K HN 0.620 nan 8.250 nan 0.000 0.471 309 S N 2.685 118.193 115.700 -0.320 0.000 2.614 309 S HA 0.481 4.951 4.470 0.000 0.000 0.259 309 S C -0.164 174.340 174.600 -0.160 0.000 1.118 309 S CA 0.239 58.302 58.200 -0.227 0.000 1.065 309 S CB 0.324 63.315 63.200 -0.348 0.000 1.121 309 S HN 1.149 nan 8.310 nan 0.000 0.458 310 G N 5.229 113.920 108.800 -0.181 0.000 2.514 310 G HA2 -0.225 3.735 3.960 0.000 0.000 0.265 310 G HA3 -0.225 3.735 3.960 0.000 0.000 0.265 310 G C 0.111 174.895 174.900 -0.194 0.000 1.150 310 G CA 0.258 45.278 45.100 -0.134 0.000 0.959 310 G HN 0.642 nan 8.290 nan 0.000 0.556 311 K N 2.014 122.340 120.400 -0.125 0.000 2.410 311 K HA 0.357 4.677 4.320 0.000 0.000 0.200 311 K C 0.914 177.432 176.600 -0.136 0.000 1.023 311 K CA 0.878 57.102 56.287 -0.106 0.000 1.149 311 K CB 0.612 33.116 32.500 0.006 0.000 0.859 311 K HN 0.905 nan 8.250 nan 0.000 0.514 312 G N -0.401 108.247 108.800 -0.253 0.000 2.605 312 G HA2 0.478 4.438 3.960 0.000 0.000 0.296 312 G HA3 0.478 4.438 3.960 0.000 0.000 0.296 312 G C -1.438 173.212 174.900 -0.417 0.000 1.304 312 G CA -0.581 44.391 45.100 -0.213 0.000 0.941 312 G HN 0.028 nan 8.290 nan 0.000 0.475 313 W N 0.464 121.507 121.300 -0.427 0.000 2.587 313 W HA 0.482 5.142 4.660 0.000 0.000 0.324 313 W C -1.429 174.881 176.519 -0.348 0.000 1.040 313 W CA -0.625 56.484 57.345 -0.393 0.000 1.222 313 W CB 2.194 31.036 29.460 -1.030 0.000 1.381 313 W HN 0.344 nan 8.180 nan 0.000 0.483 314 Y N 2.577 122.919 120.300 0.070 0.000 2.328 314 Y HA 0.220 4.770 4.550 0.000 0.000 0.336 314 Y C 0.076 176.026 175.900 0.083 0.000 0.960 314 Y CA -1.485 56.668 58.100 0.089 0.000 1.134 314 Y CB 0.711 39.168 38.460 -0.006 0.000 1.166 314 Y HN 0.158 nan 8.280 nan 0.000 0.464 315 F N 5.243 125.192 119.950 -0.001 0.000 2.572 315 F HA 0.238 4.765 4.527 0.000 0.000 0.370 315 F C -0.053 175.629 175.800 -0.196 0.000 1.103 315 F CA -0.454 57.278 58.000 -0.448 0.000 1.286 315 F CB 0.426 39.171 39.000 -0.425 0.000 1.105 315 F HN 0.509 nan 8.300 nan 0.000 0.583 316 M N 7.466 126.454 119.600 -1.021 0.000 2.167 316 M HA 0.248 4.728 4.480 0.000 0.000 0.333 316 M C -0.572 175.118 176.300 -1.015 0.000 1.030 316 M CA -0.674 54.199 55.300 -0.710 0.000 0.963 316 M CB 0.505 32.878 32.600 -0.378 0.000 1.589 316 M HN 0.698 nan 8.290 nan 0.000 0.431 317 N N 2.444 120.777 118.700 -0.613 0.000 2.453 317 N HA 0.061 4.801 4.740 0.000 0.000 0.253 317 N C 0.214 175.584 175.510 -0.234 0.000 1.252 317 N CA 0.542 53.374 53.050 -0.363 0.000 0.917 317 N CB 1.196 39.633 38.487 -0.084 0.000 1.117 317 N HN 0.733 nan 8.380 nan 0.000 0.442 318 T N 1.464 115.945 114.554 -0.121 0.000 3.052 318 T HA -0.052 4.298 4.350 0.000 0.000 0.270 318 T C 0.801 175.477 174.700 -0.040 0.000 1.147 318 T CA 0.718 62.783 62.100 -0.059 0.000 1.089 318 T CB -0.215 68.654 68.868 0.001 0.000 0.875 318 T HN 0.527 nan 8.240 nan 0.000 0.541 319 N N 0.790 119.463 118.700 -0.045 0.000 2.398 319 N HA 0.165 4.905 4.740 0.000 0.000 0.188 319 N C 1.461 176.947 175.510 -0.040 0.000 1.122 319 N CA 0.562 53.595 53.050 -0.027 0.000 0.866 319 N CB 0.214 38.693 38.487 -0.014 0.000 0.970 319 N HN 0.493 nan 8.380 nan 0.000 0.462 320 G N 1.031 109.791 108.800 -0.067 0.000 2.153 320 G HA2 -0.303 3.657 3.960 0.000 0.000 0.252 320 G HA3 -0.303 3.657 3.960 0.000 0.000 0.252 320 G C -0.198 174.658 174.900 -0.073 0.000 0.994 320 G CA 0.156 45.215 45.100 -0.068 0.000 0.698 320 G HN 0.476 nan 8.290 nan 0.000 0.521 321 E N -0.236 119.916 120.200 -0.080 0.000 2.151 321 E HA 0.619 4.969 4.350 0.000 0.000 0.275 321 E C 0.530 177.087 176.600 -0.071 0.000 0.936 321 E CA -0.804 55.561 56.400 -0.059 0.000 0.777 321 E CB 0.645 30.328 29.700 -0.028 0.000 1.108 321 E HN 0.290 nan 8.360 nan 0.000 0.401 322 L N 2.679 123.872 121.223 -0.051 0.000 2.379 322 L HA 0.520 4.860 4.340 0.000 0.000 0.269 322 L C 0.402 177.311 176.870 0.065 0.000 1.084 322 L CA -0.785 54.047 54.840 -0.013 0.000 0.802 322 L CB 1.429 43.454 42.059 -0.056 0.000 1.175 322 L HN 0.609 nan 8.230 nan 0.000 0.448 323 A N 1.157 124.076 122.820 0.165 0.000 2.366 323 A HA 0.100 4.420 4.320 0.000 0.000 0.249 323 A C 0.789 178.510 177.584 0.229 0.000 1.084 323 A CA -0.346 51.802 52.037 0.185 0.000 0.794 323 A CB 0.186 19.307 19.000 0.201 0.000 1.034 323 A HN 0.887 nan 8.150 nan 0.000 0.491 324 D N 0.295 120.789 120.400 0.156 0.000 2.144 324 D HA -0.083 4.557 4.640 0.000 0.000 0.199 324 D C -0.070 176.372 176.300 0.236 0.000 0.984 324 D CA 1.244 55.331 54.000 0.146 0.000 0.834 324 D CB 0.081 40.933 40.800 0.086 0.000 0.955 324 D HN 0.529 nan 8.370 nan 0.000 0.465 325 N N 0.789 119.597 118.700 0.180 0.000 2.335 325 N HA 0.271 5.011 4.740 0.000 0.000 0.304 325 N C -2.517 172.860 175.510 -0.221 0.000 1.135 325 N CA -1.331 51.766 53.050 0.079 0.000 0.817 325 N CB 1.808 40.308 38.487 0.021 0.000 1.294 325 N HN -0.094 nan 8.380 nan 0.000 0.497 326 P HA 0.087 nan 4.420 nan 0.000 0.267 326 P C 0.147 177.233 177.300 -0.356 0.000 1.200 326 P CA 0.079 62.564 63.100 -1.026 0.000 0.772 326 P CB 0.878 32.106 31.700 -0.787 0.000 0.855 327 S N 1.633 117.206 115.700 -0.213 0.000 2.414 327 S HA 0.097 4.567 4.470 0.000 0.000 0.227 327 S C 0.618 175.313 174.600 0.159 0.000 1.022 327 S CA 0.827 59.085 58.200 0.096 0.000 0.958 327 S CB -0.590 62.868 63.200 0.429 0.000 0.797 327 S HN 0.713 nan 8.310 nan 0.000 0.493 328 F N -1.246 118.726 119.950 0.036 0.000 2.693 328 F HA 0.617 5.144 4.527 0.000 0.000 0.309 328 F C 0.233 176.099 175.800 0.111 0.000 1.129 328 F CA -0.593 57.394 58.000 -0.021 0.000 0.948 328 F CB 0.946 39.830 39.000 -0.193 0.000 1.315 328 F HN -0.109 nan 8.300 nan 0.000 0.447 329 T N -2.688 112.078 114.554 0.354 0.000 2.958 329 T HA 0.253 4.603 4.350 0.000 0.000 0.256 329 T C 0.112 175.023 174.700 0.351 0.000 0.983 329 T CA -0.050 62.271 62.100 0.370 0.000 0.924 329 T CB 0.012 68.986 68.868 0.177 0.000 1.136 329 T HN 0.690 nan 8.240 nan 0.000 0.506 330 K N 2.299 122.801 120.400 0.169 0.000 2.281 330 K HA 0.290 4.610 4.320 0.000 0.000 0.272 330 K C -0.593 175.801 176.600 -0.343 0.000 1.048 330 K CA -0.360 55.898 56.287 -0.048 0.000 0.898 330 K CB 0.782 33.212 32.500 -0.117 0.000 1.128 330 K HN 0.297 nan 8.250 nan 0.000 0.460 331 E N 5.084 125.028 120.200 -0.426 0.000 2.413 331 E HA 0.045 4.395 4.350 0.000 0.000 0.263 331 E C -1.980 173.971 176.600 -1.081 0.000 1.015 331 E CA -1.496 54.364 56.400 -0.899 0.000 0.916 331 E CB 0.334 29.739 29.700 -0.491 0.000 0.947 331 E HN 0.518 nan 8.360 nan 0.000 0.440 332 P HA 0.018 nan 4.420 nan 0.000 0.274 332 P C -0.628 176.071 177.300 -1.002 0.000 1.237 332 P CA -0.211 61.969 63.100 -1.533 0.000 0.793 332 P CB 0.648 30.822 31.700 -2.545 0.000 0.977 333 D N 0.717 120.783 120.400 -0.557 0.000 2.741 333 D HA 0.323 4.963 4.640 0.000 0.000 0.233 333 D C 0.719 176.969 176.300 -0.084 0.000 1.160 333 D CA -0.185 53.671 54.000 -0.239 0.000 1.003 333 D CB -0.614 40.094 40.800 -0.153 0.000 1.064 333 D HN 0.436 nan 8.370 nan 0.000 0.503 334 G N 0.542 109.350 108.800 0.014 0.000 2.702 334 G HA2 0.397 4.357 3.960 0.000 0.000 0.254 334 G HA3 0.397 4.357 3.960 0.000 0.000 0.254 334 G C -0.711 174.402 174.900 0.355 0.000 1.380 334 G CA -0.726 44.550 45.100 0.293 0.000 1.042 334 G HN 0.362 nan 8.290 nan 0.000 0.557 335 L N 0.718 122.134 121.223 0.321 0.000 2.360 335 L HA 0.372 4.712 4.340 0.000 0.000 0.276 335 L C -0.298 176.607 176.870 0.059 0.000 1.121 335 L CA -0.533 54.397 54.840 0.150 0.000 0.845 335 L CB 0.398 42.506 42.059 0.081 0.000 1.143 335 L HN 0.147 nan 8.230 nan 0.000 0.452 336 I N 5.006 125.567 120.570 -0.014 0.000 2.304 336 I HA 0.295 4.465 4.170 0.000 0.000 0.291 336 I C 0.474 176.528 176.117 -0.106 0.000 1.018 336 I CA -0.160 61.065 61.300 -0.125 0.000 1.260 336 I CB 0.742 38.667 38.000 -0.125 0.000 1.390 336 I HN 0.724 nan 8.210 nan 0.000 0.475 337 T N 2.824 117.308 114.554 -0.118 0.000 2.912 337 T HA 0.649 4.999 4.350 0.000 0.000 0.288 337 T C 0.434 175.077 174.700 -0.095 0.000 1.030 337 T CA -0.585 61.505 62.100 -0.016 0.000 1.020 337 T CB 2.330 71.253 68.868 0.093 0.000 1.056 337 T HN 0.372 nan 8.240 nan 0.000 0.480 338 V N -1.977 117.912 119.914 -0.043 0.000 3.382 338 V HA 0.806 4.926 4.120 0.000 0.000 0.296 338 V C 0.316 176.290 176.094 -0.200 0.000 1.529 338 V CA 0.215 62.357 62.300 -0.263 0.000 1.048 338 V CB -0.689 31.100 31.823 -0.057 0.000 0.878 338 V HN 1.333 nan 8.190 nan 0.000 0.442 339 A N 0.000 122.887 122.820 0.112 0.000 2.254 339 A HA 0.000 4.320 4.320 0.000 0.000 0.244 339 A CA 0.000 52.193 52.037 0.259 0.000 0.836 339 A CB 0.000 19.126 19.000 0.210 0.000 0.831 339 A HN 0.000 nan 8.150 nan 0.000 0.486