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 2w8z_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKHQIGVIGL AVMGKNLALN IESKGYSVAV YNRLREKTDE FLQEAKGKNI DATA SEQUENCE VGTYSIEEFV NALEKPRKIL LMVKAGAPTD ATIEQLKPHL EKGDIVIDGG DATA SEQUENCE NTYFKDTQRR NKELAELGIH FIGTGVSGGE EGALKGPSIM PGGQKEAHEL DATA SEQUENCE VRPIFEAIAA KVDGEPCTTY IGPDGAGHYV KMVHNGIEYG DMQLIAEAYF DATA SEQUENCE LLKHVLGMDA AELHEVFADW NKGELNSYLI EITADIFTKI DEETGKPLVD DATA SEQUENCE VILDKAGQKG TGKWTSQNAL DLGVPLPIIT ESVFARFLSA MKDERVKASK DATA SEQUENCE VLAGPAVKPF EGDRAHFIEA VRRALYMSKI CSYAQGFAQM KAASEEYNWN DATA SEQUENCE LRYGDIAMIF RGGCIIRAQF LQKIKEAYDR DPALSNLLLD SYFKDIVERY DATA SEQUENCE QDALREIVAT AAMRGIPVPG SASALAYYDS YRTAVLPANL IQAQRDYFGA DATA SEQUENCE HTYERVDKEG IFHTEWLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.541 177.584 -0.072 0.000 1.274 2 A CA 0.000 52.007 52.037 -0.051 0.000 0.836 2 A CB 0.000 19.000 19.000 0.000 0.000 0.831 3 K N 0.570 120.957 120.400 -0.023 0.000 6.365 3 K HA -0.047 4.279 4.320 0.010 0.000 0.786 3 K C -1.179 175.368 176.600 -0.088 0.000 2.401 3 K CA 0.952 57.237 56.287 -0.003 0.000 1.752 3 K CB -1.702 30.784 32.500 -0.022 0.000 2.498 3 K HN 0.904 nan 8.250 nan 0.000 0.213 4 H N 1.534 120.581 119.070 -0.039 0.000 2.525 4 H HA 0.331 4.893 4.556 0.010 0.000 0.340 4 H C 1.136 176.452 175.328 -0.020 0.000 1.168 4 H CA -0.439 55.597 56.048 -0.019 0.000 1.247 4 H CB 1.181 30.931 29.762 -0.020 0.000 1.568 4 H HN 0.520 nan 8.280 nan 0.000 0.536 5 Q N 0.547 120.421 119.800 0.124 0.000 2.163 5 Q HA 0.184 4.530 4.340 0.010 0.000 0.198 5 Q C -0.019 176.001 176.000 0.034 0.000 0.954 5 Q CA 0.843 56.697 55.803 0.086 0.000 0.851 5 Q CB 0.840 29.684 28.738 0.176 0.000 0.928 5 Q HN 0.469 nan 8.270 nan 0.000 0.459 6 I N -0.728 119.870 120.570 0.047 0.000 2.802 6 I HA 0.531 4.707 4.170 0.010 0.000 0.298 6 I C -1.321 174.815 176.117 0.032 0.000 1.176 6 I CA -0.994 60.305 61.300 -0.001 0.000 1.025 6 I CB 2.133 40.098 38.000 -0.057 0.000 1.243 6 I HN -0.004 nan 8.210 nan 0.000 0.424 7 G N 5.199 114.023 108.800 0.040 0.000 2.420 7 G HA2 0.636 4.603 3.960 0.010 0.000 0.331 7 G HA3 0.636 4.603 3.960 0.010 0.000 0.331 7 G C -1.622 173.501 174.900 0.371 0.000 1.168 7 G CA -0.444 44.779 45.100 0.205 0.000 0.936 7 G HN 0.408 nan 8.290 nan 0.000 0.479 8 V N 2.504 122.655 119.914 0.394 0.000 2.444 8 V HA 0.414 4.540 4.120 0.010 0.000 0.294 8 V C -0.219 175.893 176.094 0.031 0.000 1.022 8 V CA -0.568 61.843 62.300 0.186 0.000 0.850 8 V CB 1.447 33.318 31.823 0.080 0.000 0.992 8 V HN 0.627 nan 8.190 nan 0.000 0.426 9 I N 3.998 124.526 120.570 -0.071 0.000 2.336 9 I HA 0.753 4.930 4.170 0.010 0.000 0.292 9 I C 0.656 176.717 176.117 -0.093 0.000 0.991 9 I CA -0.122 61.077 61.300 -0.168 0.000 1.227 9 I CB 1.658 39.550 38.000 -0.180 0.000 1.366 9 I HN 0.895 nan 8.210 nan 0.000 0.466 10 G N 6.402 115.122 108.800 -0.133 0.000 3.224 10 G HA2 -0.098 3.868 3.960 0.010 0.000 0.684 10 G HA3 -0.098 3.868 3.960 0.010 0.000 0.684 10 G C -0.803 174.002 174.900 -0.159 0.000 1.180 10 G CA -0.942 44.086 45.100 -0.121 0.000 1.099 10 G HN 0.562 nan 8.290 nan 0.000 0.476 11 L N 1.993 123.103 121.223 -0.188 0.000 3.030 11 L HA 0.580 4.926 4.340 0.010 0.000 0.252 11 L C 1.337 178.098 176.870 -0.182 0.000 1.316 11 L CA -0.063 54.627 54.840 -0.250 0.000 0.975 11 L CB 0.250 42.138 42.059 -0.285 0.000 1.357 11 L HN 0.832 nan 8.230 nan 0.000 0.534 12 A N 0.043 122.781 122.820 -0.136 0.000 2.267 12 A HA 0.334 4.661 4.320 0.010 0.000 0.271 12 A C 1.442 178.956 177.584 -0.116 0.000 1.131 12 A CA -0.288 51.690 52.037 -0.098 0.000 0.818 12 A CB 0.564 19.524 19.000 -0.066 0.000 1.118 12 A HN 0.094 nan 8.150 nan 0.000 0.501 13 V N -0.338 119.530 119.914 -0.078 0.000 2.490 13 V HA -0.250 3.877 4.120 0.010 0.000 0.250 13 V C 2.434 178.484 176.094 -0.073 0.000 1.061 13 V CA 2.494 64.752 62.300 -0.069 0.000 1.064 13 V CB -0.927 30.877 31.823 -0.032 0.000 0.670 13 V HN 0.857 nan 8.190 nan 0.000 0.461 14 M N 1.103 120.665 119.600 -0.063 0.000 2.117 14 M HA -0.042 4.445 4.480 0.010 0.000 0.262 14 M C 1.959 178.215 176.300 -0.074 0.000 1.065 14 M CA 2.078 57.347 55.300 -0.052 0.000 1.114 14 M CB -1.004 31.575 32.600 -0.036 0.000 1.361 14 M HN 0.307 nan 8.290 nan 0.000 0.408 15 G N -1.029 107.704 108.800 -0.112 0.000 2.408 15 G HA2 -0.125 3.841 3.960 0.010 0.000 0.215 15 G HA3 -0.125 3.841 3.960 0.010 0.000 0.215 15 G C 1.610 176.361 174.900 -0.248 0.000 1.156 15 G CA 0.351 45.366 45.100 -0.142 0.000 0.793 15 G HN 0.433 nan 8.290 nan 0.000 0.535 16 K N 0.550 120.721 120.400 -0.381 0.000 2.057 16 K HA -0.075 4.251 4.320 0.010 0.000 0.207 16 K C 2.300 178.772 176.600 -0.214 0.000 1.049 16 K CA 1.257 57.148 56.287 -0.660 0.000 0.931 16 K CB -0.137 31.963 32.500 -0.667 0.000 0.714 16 K HN 0.108 nan 8.250 nan 0.000 0.440 17 N N 1.028 119.675 118.700 -0.089 0.000 2.142 17 N HA -0.121 4.625 4.740 0.010 0.000 0.186 17 N C 1.699 177.225 175.510 0.026 0.000 1.023 17 N CA 0.828 53.882 53.050 0.008 0.000 0.852 17 N CB -0.321 38.168 38.487 0.004 0.000 0.998 17 N HN -0.016 nan 8.380 nan 0.000 0.424 18 L N 1.167 122.389 121.223 -0.002 0.000 2.042 18 L HA -0.093 4.254 4.340 0.010 0.000 0.210 18 L C 2.182 179.086 176.870 0.056 0.000 1.076 18 L CA 1.379 56.233 54.840 0.024 0.000 0.749 18 L CB -1.204 40.861 42.059 0.010 0.000 0.893 18 L HN 0.130 nan 8.230 nan 0.000 0.432 19 A N -1.147 121.704 122.820 0.051 0.000 1.858 19 A HA -0.189 4.137 4.320 0.010 0.000 0.216 19 A C 2.145 179.849 177.584 0.199 0.000 1.190 19 A CA 1.562 53.679 52.037 0.132 0.000 0.617 19 A CB -0.848 18.244 19.000 0.153 0.000 0.827 19 A HN 0.300 nan 8.150 nan 0.000 0.443 20 L N 0.757 122.125 121.223 0.242 0.000 2.021 20 L HA -0.241 4.105 4.340 0.010 0.000 0.215 20 L C 2.333 179.284 176.870 0.136 0.000 1.074 20 L CA 2.225 57.186 54.840 0.202 0.000 0.760 20 L CB -1.514 40.664 42.059 0.198 0.000 0.889 20 L HN 0.544 nan 8.230 nan 0.000 0.433 21 N N 0.093 118.860 118.700 0.112 0.000 2.084 21 N HA -0.178 4.568 4.740 0.010 0.000 0.190 21 N C 1.934 177.515 175.510 0.118 0.000 1.030 21 N CA 1.541 54.649 53.050 0.096 0.000 0.849 21 N CB -0.158 38.374 38.487 0.074 0.000 1.012 21 N HN 0.377 nan 8.380 nan 0.000 0.423 22 I N 0.864 121.510 120.570 0.126 0.000 2.208 22 I HA -0.210 3.966 4.170 0.010 0.000 0.245 22 I C 2.463 178.720 176.117 0.234 0.000 1.097 22 I CA 1.065 62.460 61.300 0.158 0.000 1.363 22 I CB -0.319 37.738 38.000 0.095 0.000 1.051 22 I HN 0.244 nan 8.210 nan 0.000 0.413 23 E N 1.120 121.429 120.200 0.182 0.000 2.077 23 E HA -0.234 4.122 4.350 0.010 0.000 0.193 23 E C 2.240 178.910 176.600 0.116 0.000 0.989 23 E CA 1.910 58.405 56.400 0.158 0.000 0.800 23 E CB -0.082 29.698 29.700 0.134 0.000 0.746 23 E HN 0.504 nan 8.360 nan 0.000 0.452 24 S N -0.236 115.527 115.700 0.105 0.000 2.507 24 S HA -0.020 4.456 4.470 0.010 0.000 0.235 24 S C 1.381 176.020 174.600 0.064 0.000 0.988 24 S CA 0.482 58.725 58.200 0.072 0.000 0.944 24 S CB 0.044 63.284 63.200 0.068 0.000 0.762 24 S HN 0.003 nan 8.310 nan 0.000 0.526 25 K N 0.734 121.197 120.400 0.105 0.000 2.397 25 K HA 0.347 4.673 4.320 0.010 0.000 0.202 25 K C 1.235 177.792 176.600 -0.072 0.000 1.022 25 K CA 0.437 56.776 56.287 0.086 0.000 1.141 25 K CB -0.035 32.594 32.500 0.216 0.000 0.857 25 K HN 0.552 nan 8.250 nan 0.000 0.514 26 G N 0.696 109.447 108.800 -0.082 0.000 2.159 26 G HA2 -0.264 3.703 3.960 0.010 0.000 0.227 26 G HA3 -0.264 3.703 3.960 0.010 0.000 0.227 26 G C -0.354 174.361 174.900 -0.310 0.000 0.986 26 G CA -0.326 44.643 45.100 -0.218 0.000 0.651 26 G HN 0.237 nan 8.290 nan 0.000 0.523 27 Y N 1.886 122.196 120.300 0.016 0.000 2.320 27 Y HA 0.547 5.103 4.550 0.011 0.000 0.324 27 Y C 1.148 177.073 175.900 0.042 0.000 1.190 27 Y CA -0.129 57.982 58.100 0.019 0.000 1.215 27 Y CB 1.473 39.944 38.460 0.018 0.000 1.221 27 Y HN 0.317 nan 8.280 nan 0.000 0.486 28 S N 1.387 117.205 115.700 0.196 0.000 2.525 28 S HA 0.718 5.194 4.470 0.010 0.000 0.278 28 S C -0.829 173.940 174.600 0.282 0.000 1.234 28 S CA -0.767 57.554 58.200 0.203 0.000 1.058 28 S CB 0.987 64.234 63.200 0.077 0.000 0.983 28 S HN 0.376 nan 8.310 nan 0.000 0.495 29 V N 1.977 122.064 119.914 0.288 0.000 2.540 29 V HA 0.781 4.907 4.120 0.010 0.000 0.302 29 V C 0.251 176.380 176.094 0.059 0.000 1.035 29 V CA -0.797 61.615 62.300 0.188 0.000 0.873 29 V CB 1.360 33.292 31.823 0.181 0.000 0.992 29 V HN 1.187 nan 8.190 nan 0.000 0.428 30 A N 4.234 127.045 122.820 -0.014 0.000 2.312 30 A HA 0.924 5.250 4.320 0.010 0.000 0.326 30 A C -0.363 177.359 177.584 0.231 0.000 1.172 30 A CA -0.508 51.487 52.037 -0.071 0.000 0.821 30 A CB 1.549 20.419 19.000 -0.216 0.000 1.166 30 A HN 1.521 nan 8.150 nan 0.000 0.493 31 V N -0.040 120.008 119.914 0.224 0.000 2.914 31 V HA 0.883 5.010 4.120 0.010 0.000 0.314 31 V C -0.984 175.195 176.094 0.141 0.000 1.084 31 V CA -0.813 61.625 62.300 0.229 0.000 0.963 31 V CB 1.374 33.319 31.823 0.203 0.000 1.025 31 V HN 1.117 nan 8.190 nan 0.000 0.432 32 Y N 2.697 122.866 120.300 -0.218 0.000 2.534 32 Y HA 0.777 5.334 4.550 0.012 0.000 0.345 32 Y C -1.066 174.663 175.900 -0.285 0.000 1.031 32 Y CA -0.657 57.236 58.100 -0.346 0.000 1.022 32 Y CB 2.350 40.448 38.460 -0.605 0.000 1.292 32 Y HN 1.015 nan 8.280 nan 0.000 0.459 33 N N 2.993 120.993 118.700 -1.167 0.000 2.324 33 N HA 0.332 5.078 4.740 0.010 0.000 0.285 33 N C 0.110 175.028 175.510 -0.988 0.000 1.076 33 N CA -0.699 51.862 53.050 -0.816 0.000 0.864 33 N CB 1.894 40.145 38.487 -0.393 0.000 1.632 33 N HN 0.785 nan 8.380 nan 0.000 0.478 34 R N 1.718 121.897 120.500 -0.535 0.000 2.091 34 R HA -0.007 4.339 4.340 0.010 0.000 0.238 34 R C 0.117 176.318 176.300 -0.165 0.000 1.136 34 R CA 1.067 57.026 56.100 -0.235 0.000 0.959 34 R CB -0.169 30.109 30.300 -0.036 0.000 0.856 34 R HN 0.497 nan 8.270 nan 0.000 0.437 35 L N 1.995 123.130 121.223 -0.147 0.000 2.312 35 L HA 0.110 4.456 4.340 0.010 0.000 0.287 35 L C 1.329 178.151 176.870 -0.079 0.000 1.091 35 L CA 0.352 55.143 54.840 -0.081 0.000 0.846 35 L CB 0.866 42.893 42.059 -0.055 0.000 1.219 35 L HN 0.076 nan 8.230 nan 0.000 0.439 36 R N 3.090 123.575 120.500 -0.025 0.000 2.133 36 R HA -0.229 4.118 4.340 0.010 0.000 0.247 36 R C 1.502 177.853 176.300 0.084 0.000 1.151 36 R CA 2.216 58.354 56.100 0.063 0.000 0.971 36 R CB -0.099 30.264 30.300 0.104 0.000 0.866 36 R HN 0.875 nan 8.270 nan 0.000 0.447 37 E N 0.139 120.362 120.200 0.039 0.000 2.274 37 E HA -0.186 4.170 4.350 0.010 0.000 0.194 37 E C 1.383 178.009 176.600 0.044 0.000 0.996 37 E CA 0.936 57.362 56.400 0.044 0.000 0.840 37 E CB 0.048 29.762 29.700 0.023 0.000 0.772 37 E HN 0.194 nan 8.360 nan 0.000 0.491 38 K N 0.751 121.160 120.400 0.014 0.000 2.103 38 K HA 0.004 4.331 4.320 0.010 0.000 0.204 38 K C 2.093 178.724 176.600 0.050 0.000 1.052 38 K CA 1.753 58.044 56.287 0.008 0.000 0.945 38 K CB -0.411 32.058 32.500 -0.051 0.000 0.722 38 K HN 0.131 nan 8.250 nan 0.000 0.443 39 T N 1.217 115.791 114.554 0.033 0.000 2.737 39 T HA -0.106 4.251 4.350 0.010 0.000 0.265 39 T C 1.081 175.876 174.700 0.158 0.000 1.038 39 T CA 1.533 63.673 62.100 0.067 0.000 1.144 39 T CB -0.332 68.482 68.868 -0.091 0.000 0.866 39 T HN 0.174 nan 8.240 nan 0.000 0.434 40 D N 0.931 121.442 120.400 0.185 0.000 2.123 40 D HA -0.109 4.537 4.640 0.010 0.000 0.196 40 D C 2.111 178.476 176.300 0.108 0.000 0.992 40 D CA 1.082 55.179 54.000 0.162 0.000 0.833 40 D CB -0.333 40.539 40.800 0.120 0.000 0.954 40 D HN 0.516 nan 8.370 nan 0.000 0.455 41 E N -0.454 119.810 120.200 0.106 0.000 2.051 41 E HA -0.169 4.187 4.350 0.010 0.000 0.192 41 E C 2.081 178.767 176.600 0.143 0.000 0.991 41 E CA 0.585 57.045 56.400 0.099 0.000 0.799 41 E CB -0.242 29.510 29.700 0.087 0.000 0.748 41 E HN 0.300 nan 8.360 nan 0.000 0.449 42 F N 0.873 120.827 119.950 0.006 0.000 2.134 42 F HA -0.178 4.355 4.527 0.010 0.000 0.299 42 F C 1.964 177.772 175.800 0.013 0.000 1.097 42 F CA 0.896 58.898 58.000 0.003 0.000 1.264 42 F CB 0.064 39.057 39.000 -0.013 0.000 1.001 42 F HN 0.020 nan 8.300 nan 0.000 0.479 43 L N 0.110 121.278 121.223 -0.092 0.000 2.083 43 L HA -0.268 4.079 4.340 0.010 0.000 0.209 43 L C 2.587 179.374 176.870 -0.139 0.000 1.083 43 L CA 1.493 56.228 54.840 -0.175 0.000 0.752 43 L CB -0.785 41.265 42.059 -0.015 0.000 0.899 43 L HN 0.320 nan 8.230 nan 0.000 0.433 44 Q N 0.232 119.997 119.800 -0.058 0.000 2.084 44 Q HA -0.243 4.104 4.340 0.010 0.000 0.202 44 Q C 1.940 177.900 176.000 -0.066 0.000 0.978 44 Q CA 1.712 57.492 55.803 -0.040 0.000 0.844 44 Q CB 0.088 28.825 28.738 -0.000 0.000 0.898 44 Q HN 0.564 nan 8.270 nan 0.000 0.426 45 E N -0.600 119.552 120.200 -0.080 0.000 2.204 45 E HA -0.104 4.252 4.350 0.010 0.000 0.194 45 E C 1.237 177.733 176.600 -0.174 0.000 0.989 45 E CA 0.794 57.151 56.400 -0.072 0.000 0.824 45 E CB 0.105 29.831 29.700 0.044 0.000 0.756 45 E HN 0.332 nan 8.360 nan 0.000 0.477 46 A N 0.962 123.566 122.820 -0.360 0.000 2.348 46 A HA 0.087 4.413 4.320 0.010 0.000 0.224 46 A C 0.316 177.776 177.584 -0.206 0.000 1.227 46 A CA -0.264 51.538 52.037 -0.392 0.000 0.885 46 A CB 0.075 18.587 19.000 -0.812 0.000 0.933 46 A HN -0.050 nan 8.150 nan 0.000 0.506 47 K N -0.341 119.976 120.400 -0.139 0.000 2.489 47 K HA 0.312 4.639 4.320 0.010 0.000 0.278 47 K C 1.219 177.786 176.600 -0.054 0.000 1.000 47 K CA 1.010 57.251 56.287 -0.076 0.000 1.012 47 K CB 0.167 32.637 32.500 -0.050 0.000 0.903 47 K HN 0.590 nan 8.250 nan 0.000 0.485 48 G N 1.743 110.522 108.800 -0.035 0.000 2.213 48 G HA2 -0.189 3.778 3.960 0.010 0.000 0.226 48 G HA3 -0.189 3.778 3.960 0.010 0.000 0.226 48 G C -0.271 174.619 174.900 -0.017 0.000 0.992 48 G CA -0.223 44.864 45.100 -0.021 0.000 0.632 48 G HN 0.423 nan 8.290 nan 0.000 0.511 49 K N 0.414 120.797 120.400 -0.029 0.000 2.208 49 K HA 0.363 4.690 4.320 0.010 0.000 0.247 49 K C -0.196 176.407 176.600 0.006 0.000 0.953 49 K CA -1.040 55.239 56.287 -0.013 0.000 0.837 49 K CB 1.103 33.585 32.500 -0.030 0.000 1.131 49 K HN 0.205 nan 8.250 nan 0.000 0.431 50 N N 2.279 121.001 118.700 0.037 0.000 3.103 50 N HA 0.114 4.861 4.740 0.010 0.000 0.305 50 N C -0.947 174.633 175.510 0.116 0.000 1.232 50 N CA 0.030 53.123 53.050 0.072 0.000 1.190 50 N CB -0.154 38.373 38.487 0.067 0.000 1.461 50 N HN 0.334 nan 8.380 nan 0.000 0.538 51 I N 1.582 122.196 120.570 0.073 0.000 2.569 51 I HA 0.240 4.417 4.170 0.010 0.000 0.290 51 I C -0.348 175.773 176.117 0.006 0.000 1.088 51 I CA -1.170 60.162 61.300 0.053 0.000 1.047 51 I CB 1.941 39.944 38.000 0.007 0.000 1.237 51 I HN -0.105 nan 8.210 nan 0.000 0.421 52 V N 1.975 121.856 119.914 -0.055 0.000 2.715 52 V HA 0.924 5.050 4.120 0.010 0.000 0.310 52 V C 0.208 176.267 176.094 -0.059 0.000 1.054 52 V CA -0.446 61.811 62.300 -0.071 0.000 0.928 52 V CB 1.530 33.281 31.823 -0.121 0.000 1.007 52 V HN 0.786 nan 8.190 nan 0.000 0.437 53 G N 2.078 110.859 108.800 -0.032 0.000 2.400 53 G HA2 0.631 4.597 3.960 0.010 0.000 0.301 53 G HA3 0.631 4.597 3.960 0.010 0.000 0.301 53 G C -0.072 174.720 174.900 -0.181 0.000 1.154 53 G CA 0.177 45.201 45.100 -0.126 0.000 0.852 53 G HN 1.429 nan 8.290 nan 0.000 0.511 54 T N -1.501 112.892 114.554 -0.268 0.000 2.916 54 T HA 0.515 4.871 4.350 0.010 0.000 0.292 54 T C -0.362 174.165 174.700 -0.289 0.000 1.055 54 T CA -0.749 61.280 62.100 -0.119 0.000 1.009 54 T CB 1.778 70.723 68.868 0.128 0.000 1.118 54 T HN 0.427 nan 8.240 nan 0.000 0.497 55 Y N 0.509 120.951 120.300 0.236 0.000 2.588 55 Y HA 0.435 4.991 4.550 0.011 0.000 0.247 55 Y C 1.079 177.153 175.900 0.290 0.000 1.157 55 Y CA -0.593 57.654 58.100 0.245 0.000 1.215 55 Y CB 0.766 39.298 38.460 0.121 0.000 1.245 55 Y HN 0.936 nan 8.280 nan 0.000 0.534 56 S N -1.781 114.083 115.700 0.274 0.000 2.627 56 S HA 0.374 4.850 4.470 0.010 0.000 0.283 56 S C 0.262 174.685 174.600 -0.296 0.000 1.127 56 S CA -0.704 57.536 58.200 0.067 0.000 0.863 56 S CB 1.559 64.787 63.200 0.047 0.000 1.121 56 S HN 0.032 nan 8.310 nan 0.000 0.479 57 I N 1.338 121.633 120.570 -0.459 0.000 2.439 57 I HA -0.033 4.144 4.170 0.010 0.000 0.251 57 I C 2.579 178.516 176.117 -0.299 0.000 1.139 57 I CA 1.340 62.343 61.300 -0.495 0.000 1.438 57 I CB -0.201 37.600 38.000 -0.330 0.000 1.085 57 I HN 0.978 nan 8.210 nan 0.000 0.427 58 E N 0.246 120.197 120.200 -0.415 0.000 2.047 58 E HA -0.292 4.064 4.350 0.010 0.000 0.191 58 E C 2.161 178.609 176.600 -0.254 0.000 0.987 58 E CA 1.340 57.377 56.400 -0.605 0.000 0.799 58 E CB -0.130 29.248 29.700 -0.537 0.000 0.752 58 E HN 0.499 nan 8.360 nan 0.000 0.449 59 E N -0.271 119.856 120.200 -0.121 0.000 2.085 59 E HA -0.227 4.130 4.350 0.010 0.000 0.194 59 E C 1.955 178.546 176.600 -0.015 0.000 0.994 59 E CA 1.162 57.542 56.400 -0.032 0.000 0.801 59 E CB -0.270 29.454 29.700 0.040 0.000 0.743 59 E HN 0.284 nan 8.360 nan 0.000 0.453 60 F N 1.009 120.863 119.950 -0.159 0.000 2.065 60 F HA -0.252 4.281 4.527 0.010 0.000 0.298 60 F C 2.108 177.846 175.800 -0.104 0.000 1.112 60 F CA 1.601 59.518 58.000 -0.139 0.000 1.212 60 F CB -0.550 38.315 39.000 -0.225 0.000 0.975 60 F HN -0.115 nan 8.300 nan 0.000 0.476 61 V N 0.854 120.655 119.914 -0.189 0.000 2.427 61 V HA -0.278 3.848 4.120 0.010 0.000 0.248 61 V C 2.105 178.086 176.094 -0.189 0.000 1.051 61 V CA 2.050 64.217 62.300 -0.221 0.000 1.048 61 V CB -0.781 31.011 31.823 -0.052 0.000 0.666 61 V HN 0.394 nan 8.190 nan 0.000 0.456 62 N N 0.441 119.058 118.700 -0.138 0.000 2.453 62 N HA -0.045 4.701 4.740 0.010 0.000 0.183 62 N C 1.601 177.064 175.510 -0.080 0.000 1.041 62 N CA 1.269 54.266 53.050 -0.087 0.000 0.900 62 N CB -0.045 38.407 38.487 -0.059 0.000 0.961 62 N HN 0.506 nan 8.380 nan 0.000 0.443 63 A N 0.250 122.996 122.820 -0.123 0.000 2.238 63 A HA 0.183 4.509 4.320 0.010 0.000 0.208 63 A C 0.813 178.364 177.584 -0.055 0.000 1.177 63 A CA 0.059 52.056 52.037 -0.067 0.000 0.804 63 A CB 0.065 19.005 19.000 -0.099 0.000 0.823 63 A HN 0.100 nan 8.150 nan 0.000 0.482 64 L N 1.054 122.192 121.223 -0.142 0.000 2.309 64 L HA 0.326 4.672 4.340 0.010 0.000 0.282 64 L C 0.194 177.026 176.870 -0.064 0.000 1.036 64 L CA -0.877 53.890 54.840 -0.122 0.000 0.806 64 L CB 1.508 43.427 42.059 -0.234 0.000 1.220 64 L HN 0.468 nan 8.230 nan 0.000 0.429 65 E N 2.411 122.591 120.200 -0.034 0.000 2.373 65 E HA 0.220 4.576 4.350 0.010 0.000 0.267 65 E C -1.013 175.570 176.600 -0.029 0.000 1.032 65 E CA -0.631 55.753 56.400 -0.026 0.000 0.889 65 E CB 0.902 30.590 29.700 -0.019 0.000 0.984 65 E HN 0.391 nan 8.360 nan 0.000 0.425 66 K N 2.918 123.305 120.400 -0.021 0.000 2.144 66 K HA 0.273 4.599 4.320 0.010 0.000 0.270 66 K C -2.201 174.393 176.600 -0.011 0.000 1.005 66 K CA -1.856 54.422 56.287 -0.015 0.000 0.932 66 K CB 0.569 33.064 32.500 -0.009 0.000 1.021 66 K HN 0.475 nan 8.250 nan 0.000 0.462 67 P HA 0.062 nan 4.420 nan 0.000 0.267 67 P C -0.812 176.484 177.300 -0.007 0.000 1.205 67 P CA -0.081 63.023 63.100 0.007 0.000 0.765 67 P CB 0.510 32.226 31.700 0.027 0.000 0.828 68 R N 2.634 123.129 120.500 -0.007 0.000 2.623 68 R HA 0.163 4.509 4.340 0.010 0.000 0.271 68 R C 0.188 176.480 176.300 -0.013 0.000 1.043 68 R CA 0.255 56.340 56.100 -0.026 0.000 1.083 68 R CB 0.309 30.587 30.300 -0.036 0.000 0.974 68 R HN 0.421 nan 8.270 nan 0.000 0.436 69 K N 3.326 123.706 120.400 -0.034 0.000 2.483 69 K HA 0.394 4.721 4.320 0.010 0.000 0.256 69 K C -0.812 175.791 176.600 0.006 0.000 0.961 69 K CA -0.294 55.973 56.287 -0.033 0.000 0.873 69 K CB 1.402 33.847 32.500 -0.092 0.000 1.107 69 K HN 0.388 nan 8.250 nan 0.000 0.432 70 I N 3.792 124.400 120.570 0.064 0.000 2.418 70 I HA 0.268 4.445 4.170 0.010 0.000 0.287 70 I C -0.801 175.401 176.117 0.142 0.000 1.008 70 I CA -0.812 60.586 61.300 0.163 0.000 1.104 70 I CB 1.551 39.702 38.000 0.251 0.000 1.264 70 I HN 0.360 nan 8.210 nan 0.000 0.438 71 L N 7.090 128.404 121.223 0.151 0.000 2.272 71 L HA 0.513 4.859 4.340 0.010 0.000 0.289 71 L C -1.301 175.629 176.870 0.100 0.000 1.032 71 L CA -0.767 54.137 54.840 0.107 0.000 0.810 71 L CB 1.479 43.593 42.059 0.091 0.000 1.205 71 L HN 0.443 nan 8.230 nan 0.000 0.422 72 L N 6.601 127.875 121.223 0.086 0.000 2.296 72 L HA 0.450 4.796 4.340 0.010 0.000 0.286 72 L C 0.086 176.991 176.870 0.058 0.000 1.023 72 L CA 0.082 54.968 54.840 0.077 0.000 0.812 72 L CB 1.504 43.635 42.059 0.119 0.000 1.223 72 L HN 0.541 nan 8.230 nan 0.000 0.421 73 M N 5.538 125.153 119.600 0.025 0.000 3.287 73 M HA 0.295 4.782 4.480 0.010 0.000 0.336 73 M C -0.483 175.813 176.300 -0.007 0.000 1.573 73 M CA -0.233 55.071 55.300 0.008 0.000 0.609 73 M CB 0.688 33.275 32.600 -0.022 0.000 1.421 73 M HN 0.288 nan 8.290 nan 0.000 0.476 74 V N -1.563 118.360 119.914 0.015 0.000 3.177 74 V HA 0.644 4.770 4.120 0.010 0.000 0.319 74 V C 0.506 176.612 176.094 0.020 0.000 1.125 74 V CA -1.146 61.158 62.300 0.008 0.000 1.029 74 V CB 1.687 33.521 31.823 0.018 0.000 1.119 74 V HN 0.393 nan 8.190 nan 0.000 0.452 75 K N 1.474 121.883 120.400 0.015 0.000 2.436 75 K HA 0.443 4.769 4.320 0.010 0.000 0.275 75 K C 0.458 177.084 176.600 0.043 0.000 0.999 75 K CA 0.440 56.741 56.287 0.023 0.000 0.980 75 K CB 0.954 33.463 32.500 0.015 0.000 0.919 75 K HN 1.054 nan 8.250 nan 0.000 0.484 76 A N 2.152 125.007 122.820 0.058 0.000 2.507 76 A HA 0.412 4.739 4.320 0.010 0.000 0.235 76 A C 1.015 178.643 177.584 0.074 0.000 1.070 76 A CA 0.843 52.931 52.037 0.085 0.000 0.768 76 A CB -0.331 18.755 19.000 0.143 0.000 1.011 76 A HN 0.933 nan 8.150 nan 0.000 0.502 77 G N 0.164 109.005 108.800 0.070 0.000 2.545 77 G HA2 0.153 4.119 3.960 0.010 0.000 0.240 77 G HA3 0.153 4.119 3.960 0.010 0.000 0.240 77 G C 1.305 176.225 174.900 0.034 0.000 1.172 77 G CA 1.372 46.502 45.100 0.049 0.000 0.949 77 G HN 2.063 nan 8.290 nan 0.000 0.574 78 A N 0.884 123.719 122.820 0.026 0.000 1.892 78 A HA 0.092 4.418 4.320 0.010 0.000 0.218 78 A C 0.735 178.333 177.584 0.024 0.000 1.188 78 A CA 3.476 55.525 52.037 0.019 0.000 0.631 78 A CB -1.599 17.410 19.000 0.015 0.000 0.822 78 A HN 0.567 nan 8.150 nan 0.000 0.447 79 P HA -0.068 nan 4.420 nan 0.000 0.217 79 P C 1.442 178.766 177.300 0.041 0.000 1.150 79 P CA 1.669 64.787 63.100 0.031 0.000 0.832 79 P CB -0.262 31.454 31.700 0.026 0.000 0.787 80 T N -0.389 114.194 114.554 0.048 0.000 2.674 80 T HA -0.155 4.201 4.350 0.010 0.000 0.265 80 T C 1.447 176.180 174.700 0.055 0.000 1.039 80 T CA 1.573 63.713 62.100 0.066 0.000 1.150 80 T CB -1.059 67.861 68.868 0.086 0.000 0.864 80 T HN 0.177 nan 8.240 nan 0.000 0.427 81 D N 1.238 121.657 120.400 0.032 0.000 2.149 81 D HA -0.052 4.595 4.640 0.010 0.000 0.198 81 D C 2.371 178.679 176.300 0.013 0.000 0.990 81 D CA 1.217 55.222 54.000 0.009 0.000 0.839 81 D CB -0.241 40.555 40.800 -0.006 0.000 0.948 81 D HN 0.399 nan 8.370 nan 0.000 0.460 82 A N 0.482 123.316 122.820 0.022 0.000 1.972 82 A HA -0.142 4.184 4.320 0.010 0.000 0.219 82 A C 2.372 179.978 177.584 0.038 0.000 1.169 82 A CA 1.794 53.847 52.037 0.026 0.000 0.635 82 A CB -0.632 18.386 19.000 0.029 0.000 0.810 82 A HN 0.176 nan 8.150 nan 0.000 0.446 83 T N 0.156 114.739 114.554 0.048 0.000 2.851 83 T HA 0.001 4.357 4.350 0.010 0.000 0.262 83 T C 1.796 176.531 174.700 0.059 0.000 1.043 83 T CA 1.253 63.388 62.100 0.058 0.000 1.140 83 T CB -0.359 68.549 68.868 0.067 0.000 0.872 83 T HN 0.425 nan 8.240 nan 0.000 0.446 84 I N 1.321 121.926 120.570 0.059 0.000 2.208 84 I HA -0.184 3.992 4.170 0.010 0.000 0.245 84 I C 2.687 178.821 176.117 0.027 0.000 1.097 84 I CA 1.159 62.489 61.300 0.051 0.000 1.363 84 I CB -0.376 37.634 38.000 0.017 0.000 1.051 84 I HN 0.152 nan 8.210 nan 0.000 0.413 85 E N 0.699 120.908 120.200 0.014 0.000 2.077 85 E HA -0.256 4.100 4.350 0.010 0.000 0.193 85 E C 2.150 178.757 176.600 0.012 0.000 0.989 85 E CA 1.291 57.693 56.400 0.003 0.000 0.800 85 E CB -0.411 29.289 29.700 -0.001 0.000 0.746 85 E HN 0.593 nan 8.360 nan 0.000 0.452 86 Q N -0.109 119.711 119.800 0.033 0.000 2.096 86 Q HA -0.143 4.203 4.340 0.010 0.000 0.204 86 Q C 2.092 178.149 176.000 0.095 0.000 0.982 86 Q CA 0.928 56.763 55.803 0.054 0.000 0.850 86 Q CB -0.066 28.700 28.738 0.047 0.000 0.901 86 Q HN 0.119 nan 8.270 nan 0.000 0.422 87 L N 0.863 122.140 121.223 0.091 0.000 2.093 87 L HA -0.140 4.206 4.340 0.010 0.000 0.208 87 L C 1.884 178.806 176.870 0.085 0.000 1.085 87 L CA 1.703 56.624 54.840 0.135 0.000 0.755 87 L CB -0.662 41.472 42.059 0.125 0.000 0.904 87 L HN 0.109 nan 8.230 nan 0.000 0.435 88 K N -0.331 120.081 120.400 0.020 0.000 2.059 88 K HA -0.200 4.126 4.320 0.010 0.000 0.212 88 K C -0.206 176.344 176.600 -0.084 0.000 1.050 88 K CA 1.888 58.162 56.287 -0.022 0.000 0.927 88 K CB -1.317 31.164 32.500 -0.033 0.000 0.714 88 K HN 0.325 nan 8.250 nan 0.000 0.447 89 P HA -0.138 nan 4.420 nan 0.000 0.221 89 P C 0.408 177.508 177.300 -0.333 0.000 1.145 89 P CA 1.471 64.377 63.100 -0.323 0.000 0.795 89 P CB 0.060 31.438 31.700 -0.537 0.000 0.775 90 H N -2.554 116.519 119.070 0.004 0.000 2.681 90 H HA 0.217 4.780 4.556 0.011 0.000 0.268 90 H C 0.880 176.209 175.328 0.003 0.000 0.967 90 H CA -0.452 55.599 56.048 0.004 0.000 1.233 90 H CB -0.119 29.647 29.762 0.007 0.000 1.445 90 H HN 0.001 nan 8.280 nan 0.000 0.494 91 L N 1.975 123.261 121.223 0.105 0.000 2.467 91 L HA 0.065 4.411 4.340 0.010 0.000 0.270 91 L C 0.199 177.086 176.870 0.029 0.000 1.205 91 L CA 0.477 55.355 54.840 0.063 0.000 0.828 91 L CB 0.569 42.661 42.059 0.056 0.000 1.101 91 L HN 0.329 nan 8.230 nan 0.000 0.479 92 E N 1.332 121.543 120.200 0.018 0.000 2.263 92 E HA 0.343 4.700 4.350 0.010 0.000 0.264 92 E C -1.029 175.562 176.600 -0.015 0.000 0.923 92 E CA -1.134 55.267 56.400 0.002 0.000 0.802 92 E CB 1.693 31.396 29.700 0.006 0.000 1.228 92 E HN 0.353 nan 8.360 nan 0.000 0.417 93 K N 0.264 120.649 120.400 -0.026 0.000 2.524 93 K HA 0.053 4.380 4.320 0.010 0.000 0.279 93 K C 0.857 177.431 176.600 -0.043 0.000 0.993 93 K CA 1.363 57.619 56.287 -0.052 0.000 1.030 93 K CB 0.109 32.586 32.500 -0.039 0.000 0.891 93 K HN 0.866 nan 8.250 nan 0.000 0.488 94 G N 2.196 110.935 108.800 -0.102 0.000 2.175 94 G HA2 -0.213 3.754 3.960 0.010 0.000 0.244 94 G HA3 -0.213 3.754 3.960 0.010 0.000 0.244 94 G C -0.253 174.691 174.900 0.074 0.000 0.982 94 G CA -0.032 45.067 45.100 -0.001 0.000 0.641 94 G HN 0.641 nan 8.290 nan 0.000 0.527 95 D N 0.290 120.699 120.400 0.014 0.000 2.339 95 D HA 0.568 5.215 4.640 0.010 0.000 0.245 95 D C 0.856 177.221 176.300 0.108 0.000 1.115 95 D CA 0.239 54.273 54.000 0.056 0.000 0.917 95 D CB 0.908 41.729 40.800 0.036 0.000 1.192 95 D HN 0.362 nan 8.370 nan 0.000 0.428 96 I N 1.026 121.666 120.570 0.117 0.000 2.418 96 I HA 0.257 4.434 4.170 0.010 0.000 0.287 96 I C -0.509 175.675 176.117 0.112 0.000 1.008 96 I CA -0.938 60.447 61.300 0.141 0.000 1.104 96 I CB 1.829 39.884 38.000 0.091 0.000 1.264 96 I HN -0.135 nan 8.210 nan 0.000 0.438 97 V N 7.283 127.288 119.914 0.151 0.000 2.483 97 V HA 0.494 4.620 4.120 0.010 0.000 0.295 97 V C -0.124 175.943 176.094 -0.044 0.000 1.035 97 V CA -0.466 61.922 62.300 0.147 0.000 0.896 97 V CB 2.116 34.134 31.823 0.326 0.000 0.986 97 V HN 0.484 nan 8.190 nan 0.000 0.447 98 I N 3.432 123.967 120.570 -0.058 0.000 2.411 98 I HA 0.333 4.509 4.170 0.010 0.000 0.284 98 I C -0.690 175.355 176.117 -0.120 0.000 1.012 98 I CA -0.350 60.864 61.300 -0.144 0.000 1.119 98 I CB 1.719 39.740 38.000 0.036 0.000 1.261 98 I HN 0.529 nan 8.210 nan 0.000 0.448 99 D N 4.965 125.205 120.400 -0.266 0.000 2.365 99 D HA 0.269 4.915 4.640 0.010 0.000 0.237 99 D C 1.080 177.437 176.300 0.094 0.000 1.190 99 D CA -0.176 53.839 54.000 0.025 0.000 0.867 99 D CB 1.435 42.378 40.800 0.238 0.000 1.050 99 D HN 0.671 nan 8.370 nan 0.000 0.491 100 G N 2.747 111.599 108.800 0.087 0.000 3.042 100 G HA2 0.227 4.193 3.960 0.010 0.000 0.212 100 G HA3 0.227 4.193 3.960 0.010 0.000 0.212 100 G C 0.835 175.815 174.900 0.133 0.000 1.166 100 G CA -0.048 45.096 45.100 0.074 0.000 0.767 100 G HN 0.570 nan 8.290 nan 0.000 0.546 101 G N 0.120 109.018 108.800 0.163 0.000 2.667 101 G HA2 0.211 4.178 3.960 0.010 0.000 0.250 101 G HA3 0.211 4.178 3.960 0.010 0.000 0.250 101 G C -0.032 174.931 174.900 0.104 0.000 1.212 101 G CA -0.641 44.524 45.100 0.108 0.000 0.874 101 G HN 0.118 nan 8.290 nan 0.000 0.561 102 N N 0.746 119.483 118.700 0.060 0.000 2.895 102 N HA 0.148 4.895 4.740 0.010 0.000 0.277 102 N C -0.196 175.394 175.510 0.134 0.000 1.185 102 N CA 0.291 53.384 53.050 0.072 0.000 1.106 102 N CB 0.540 39.040 38.487 0.022 0.000 1.422 102 N HN 0.247 nan 8.380 nan 0.000 0.521 103 T N 1.151 115.653 114.554 -0.086 0.000 2.829 103 T HA 0.152 4.509 4.350 0.010 0.000 0.282 103 T C -0.039 174.647 174.700 -0.023 0.000 0.990 103 T CA -0.427 61.588 62.100 -0.141 0.000 1.028 103 T CB 1.138 69.667 68.868 -0.566 0.000 0.951 103 T HN 0.267 nan 8.240 nan 0.000 0.460 104 Y N 3.945 124.115 120.300 -0.217 0.000 2.526 104 Y HA 0.145 4.702 4.550 0.011 0.000 0.330 104 Y C 1.242 177.016 175.900 -0.209 0.000 1.156 104 Y CA -0.778 57.009 58.100 -0.521 0.000 1.419 104 Y CB 0.263 38.183 38.460 -0.900 0.000 1.250 104 Y HN 0.763 nan 8.280 nan 0.000 0.540 105 F N 3.504 123.041 119.950 -0.689 0.000 2.333 105 F HA -0.066 4.467 4.527 0.009 0.000 0.300 105 F C 1.285 176.877 175.800 -0.345 0.000 1.083 105 F CA 1.075 58.868 58.000 -0.346 0.000 1.395 105 F CB -0.386 38.527 39.000 -0.144 0.000 1.056 105 F HN 0.377 nan 8.300 nan 0.000 0.529 106 K N 0.405 119.931 120.400 -1.457 0.000 2.155 106 K HA -0.099 4.228 4.320 0.010 0.000 0.203 106 K C 1.482 177.865 176.600 -0.362 0.000 1.052 106 K CA 1.187 56.926 56.287 -0.913 0.000 0.948 106 K CB -0.305 31.694 32.500 -0.835 0.000 0.728 106 K HN 0.251 nan 8.250 nan 0.000 0.448 107 D N 0.629 120.883 120.400 -0.244 0.000 2.084 107 D HA -0.124 4.523 4.640 0.010 0.000 0.194 107 D C 1.870 178.141 176.300 -0.049 0.000 0.990 107 D CA 1.441 55.384 54.000 -0.094 0.000 0.826 107 D CB -0.555 40.226 40.800 -0.032 0.000 0.971 107 D HN 0.080 nan 8.370 nan 0.000 0.453 108 T N 1.424 116.002 114.554 0.041 0.000 2.635 108 T HA -0.229 4.127 4.350 0.010 0.000 0.267 108 T C 1.986 176.770 174.700 0.139 0.000 1.040 108 T CA 1.502 63.748 62.100 0.243 0.000 1.156 108 T CB -0.399 68.711 68.868 0.404 0.000 0.863 108 T HN 0.268 nan 8.240 nan 0.000 0.430 109 Q N 0.230 120.058 119.800 0.047 0.000 2.096 109 Q HA -0.208 4.139 4.340 0.010 0.000 0.208 109 Q C 2.573 178.565 176.000 -0.013 0.000 0.993 109 Q CA 1.654 57.475 55.803 0.029 0.000 0.862 109 Q CB -0.220 28.497 28.738 -0.035 0.000 0.915 109 Q HN 0.424 nan 8.270 nan 0.000 0.416 110 R N 0.688 121.148 120.500 -0.067 0.000 2.062 110 R HA -0.124 4.222 4.340 0.010 0.000 0.231 110 R C 2.213 178.434 176.300 -0.131 0.000 1.136 110 R CA 1.438 57.488 56.100 -0.083 0.000 0.948 110 R CB 0.020 30.268 30.300 -0.087 0.000 0.845 110 R HN 0.122 nan 8.270 nan 0.000 0.430 111 R N 0.521 120.887 120.500 -0.223 0.000 2.091 111 R HA -0.126 4.220 4.340 0.010 0.000 0.238 111 R C 2.333 178.346 176.300 -0.477 0.000 1.136 111 R CA 1.588 57.410 56.100 -0.462 0.000 0.959 111 R CB -0.568 29.238 30.300 -0.824 0.000 0.856 111 R HN 0.373 nan 8.270 nan 0.000 0.437 112 N N 1.467 120.015 118.700 -0.254 0.000 2.061 112 N HA -0.218 4.528 4.740 0.010 0.000 0.193 112 N C 1.230 176.751 175.510 0.018 0.000 1.030 112 N CA 1.746 54.817 53.050 0.035 0.000 0.856 112 N CB 0.090 38.706 38.487 0.214 0.000 1.023 112 N HN 0.226 nan 8.380 nan 0.000 0.424 113 K N 0.568 120.964 120.400 -0.007 0.000 2.002 113 K HA -0.176 4.150 4.320 0.010 0.000 0.209 113 K C 2.125 178.709 176.600 -0.026 0.000 1.048 113 K CA 1.722 58.009 56.287 0.001 0.000 0.930 113 K CB -0.255 32.245 32.500 -0.001 0.000 0.714 113 K HN 0.493 nan 8.250 nan 0.000 0.438 114 E N 1.381 121.542 120.200 -0.065 0.000 2.085 114 E HA -0.234 4.122 4.350 0.010 0.000 0.194 114 E C 1.985 178.546 176.600 -0.065 0.000 0.994 114 E CA 1.314 57.672 56.400 -0.070 0.000 0.801 114 E CB -0.399 29.244 29.700 -0.094 0.000 0.743 114 E HN 0.229 nan 8.360 nan 0.000 0.453 115 L N 0.654 121.827 121.223 -0.084 0.000 2.109 115 L HA -0.029 4.318 4.340 0.010 0.000 0.207 115 L C 2.831 179.690 176.870 -0.019 0.000 1.086 115 L CA 0.789 55.599 54.840 -0.050 0.000 0.760 115 L CB -0.471 41.562 42.059 -0.042 0.000 0.910 115 L HN 0.297 nan 8.230 nan 0.000 0.437 116 A N -0.288 122.537 122.820 0.009 0.000 1.917 116 A HA -0.279 4.048 4.320 0.010 0.000 0.219 116 A C 2.290 179.872 177.584 -0.003 0.000 1.182 116 A CA 1.895 53.943 52.037 0.019 0.000 0.633 116 A CB -0.551 18.485 19.000 0.060 0.000 0.819 116 A HN 0.391 nan 8.150 nan 0.000 0.448 117 E N 0.027 120.223 120.200 -0.007 0.000 2.160 117 E HA -0.150 4.206 4.350 0.010 0.000 0.195 117 E C 1.658 178.246 176.600 -0.020 0.000 0.991 117 E CA 1.033 57.426 56.400 -0.011 0.000 0.810 117 E CB -0.184 29.508 29.700 -0.013 0.000 0.742 117 E HN 0.694 nan 8.360 nan 0.000 0.466 118 L N -0.982 120.223 121.223 -0.030 0.000 2.591 118 L HA 0.131 4.478 4.340 0.010 0.000 0.228 118 L C 1.488 178.327 176.870 -0.052 0.000 1.133 118 L CA 0.488 55.306 54.840 -0.036 0.000 0.880 118 L CB 0.018 42.056 42.059 -0.036 0.000 1.033 118 L HN 0.242 nan 8.230 nan 0.000 0.450 119 G N 0.592 109.351 108.800 -0.069 0.000 2.143 119 G HA2 -0.226 3.741 3.960 0.010 0.000 0.249 119 G HA3 -0.226 3.741 3.960 0.010 0.000 0.249 119 G C 0.136 174.895 174.900 -0.235 0.000 0.981 119 G CA -0.309 44.720 45.100 -0.119 0.000 0.665 119 G HN 0.153 nan 8.290 nan 0.000 0.528 120 I N 2.013 122.470 120.570 -0.188 0.000 2.359 120 I HA 0.402 4.579 4.170 0.010 0.000 0.294 120 I C 0.530 176.553 176.117 -0.157 0.000 0.987 120 I CA -1.200 59.992 61.300 -0.180 0.000 1.225 120 I CB 0.907 38.888 38.000 -0.032 0.000 1.366 120 I HN 0.079 nan 8.210 nan 0.000 0.466 121 H N 5.380 124.517 119.070 0.112 0.000 2.505 121 H HA 0.382 4.943 4.556 0.007 0.000 0.351 121 H C -1.111 174.356 175.328 0.231 0.000 1.151 121 H CA -0.259 55.875 56.048 0.142 0.000 1.339 121 H CB 1.897 31.715 29.762 0.094 0.000 1.483 121 H HN 0.402 nan 8.280 nan 0.000 0.558 122 F N 2.053 122.118 119.950 0.191 0.000 2.557 122 F HA 0.424 4.956 4.527 0.007 0.000 0.316 122 F C -1.177 174.696 175.800 0.123 0.000 1.141 122 F CA -0.749 57.330 58.000 0.132 0.000 0.922 122 F CB 0.875 39.934 39.000 0.097 0.000 1.194 122 F HN 0.339 nan 8.300 nan 0.000 0.443 123 I N 5.077 125.359 120.570 -0.480 0.000 2.389 123 I HA 0.468 4.644 4.170 0.010 0.000 0.288 123 I C 0.209 175.958 176.117 -0.613 0.000 0.999 123 I CA -0.821 60.275 61.300 -0.340 0.000 1.129 123 I CB 1.842 39.807 38.000 -0.058 0.000 1.288 123 I HN 0.761 nan 8.210 nan 0.000 0.444 124 G N 3.131 111.661 108.800 -0.450 0.000 2.322 124 G HA2 0.502 4.469 3.960 0.010 0.000 0.309 124 G HA3 0.502 4.469 3.960 0.010 0.000 0.309 124 G C -0.657 173.779 174.900 -0.772 0.000 1.121 124 G CA -0.214 44.578 45.100 -0.513 0.000 0.886 124 G HN 0.453 nan 8.290 nan 0.000 0.447 125 T N 1.081 115.157 114.554 -0.797 0.000 2.879 125 T HA 0.616 4.972 4.350 0.010 0.000 0.290 125 T C 0.591 175.023 174.700 -0.446 0.000 0.993 125 T CA -0.074 61.669 62.100 -0.594 0.000 0.975 125 T CB 1.001 69.577 68.868 -0.486 0.000 0.981 125 T HN 0.737 nan 8.240 nan 0.000 0.439 126 G N 2.469 111.071 108.800 -0.330 0.000 2.378 126 G HA2 0.483 4.449 3.960 0.010 0.000 0.255 126 G HA3 0.483 4.449 3.960 0.010 0.000 0.255 126 G C -0.210 174.596 174.900 -0.156 0.000 1.270 126 G CA -0.247 44.784 45.100 -0.115 0.000 0.876 126 G HN 0.960 nan 8.290 nan 0.000 0.521 127 V N 1.846 121.705 119.914 -0.093 0.000 2.444 127 V HA 0.788 4.914 4.120 0.010 0.000 0.294 127 V C -0.267 175.766 176.094 -0.101 0.000 1.022 127 V CA -0.575 61.661 62.300 -0.107 0.000 0.850 127 V CB 1.491 33.264 31.823 -0.084 0.000 0.992 127 V HN 0.797 nan 8.190 nan 0.000 0.426 128 S N 4.132 119.747 115.700 -0.141 0.000 2.532 128 S HA 0.898 5.374 4.470 0.010 0.000 0.301 128 S C 0.570 175.113 174.600 -0.096 0.000 1.083 128 S CA 0.406 58.507 58.200 -0.164 0.000 1.025 128 S CB 1.594 64.548 63.200 -0.410 0.000 1.056 128 S HN 2.349 nan 8.310 nan 0.000 0.494 129 G N 1.525 110.294 108.800 -0.053 0.000 2.507 129 G HA2 0.353 4.319 3.960 0.010 0.000 0.205 129 G HA3 0.353 4.319 3.960 0.010 0.000 0.205 129 G C 0.976 175.858 174.900 -0.031 0.000 0.996 129 G CA 0.287 45.356 45.100 -0.052 0.000 0.776 129 G HN 1.867 nan 8.290 nan 0.000 0.532 130 G N 0.703 109.501 108.800 -0.004 0.000 2.697 130 G HA2 -0.057 3.909 3.960 0.010 0.000 0.240 130 G HA3 -0.057 3.909 3.960 0.010 0.000 0.240 130 G C 0.886 175.784 174.900 -0.004 0.000 1.346 130 G CA 0.915 46.019 45.100 0.007 0.000 0.887 130 G HN 1.343 nan 8.290 nan 0.000 0.569 131 E N -0.456 119.745 120.200 0.001 0.000 2.152 131 E HA -0.060 4.296 4.350 0.010 0.000 0.192 131 E C 2.007 178.608 176.600 0.003 0.000 0.983 131 E CA 1.482 57.881 56.400 -0.001 0.000 0.818 131 E CB -0.066 29.634 29.700 0.000 0.000 0.758 131 E HN 0.562 nan 8.360 nan 0.000 0.467 132 E N 1.553 121.756 120.200 0.005 0.000 2.106 132 E HA -0.089 4.267 4.350 0.010 0.000 0.192 132 E C 2.111 178.706 176.600 -0.009 0.000 0.984 132 E CA 1.513 57.916 56.400 0.005 0.000 0.806 132 E CB -0.482 29.226 29.700 0.012 0.000 0.750 132 E HN 0.315 nan 8.360 nan 0.000 0.458 133 G N 0.528 109.313 108.800 -0.026 0.000 2.433 133 G HA2 -0.269 3.697 3.960 0.010 0.000 0.216 133 G HA3 -0.269 3.697 3.960 0.010 0.000 0.216 133 G C 1.741 176.630 174.900 -0.017 0.000 1.186 133 G CA 1.164 46.242 45.100 -0.037 0.000 0.779 133 G HN 0.448 nan 8.290 nan 0.000 0.543 134 A N 0.371 123.183 122.820 -0.013 0.000 1.903 134 A HA -0.085 4.241 4.320 0.010 0.000 0.219 134 A C 2.393 179.985 177.584 0.013 0.000 1.191 134 A CA 1.983 54.017 52.037 -0.004 0.000 0.638 134 A CB -0.541 18.453 19.000 -0.009 0.000 0.823 134 A HN 0.446 nan 8.150 nan 0.000 0.451 135 L N -0.887 120.345 121.223 0.016 0.000 2.005 135 L HA -0.091 4.256 4.340 0.010 0.000 0.207 135 L C 2.095 178.985 176.870 0.033 0.000 1.072 135 L CA 2.221 57.080 54.840 0.032 0.000 0.744 135 L CB -0.342 41.737 42.059 0.034 0.000 0.895 135 L HN 0.197 nan 8.230 nan 0.000 0.433 136 K N -0.590 119.823 120.400 0.021 0.000 2.242 136 K HA 0.403 4.729 4.320 0.010 0.000 0.200 136 K C 0.567 177.178 176.600 0.019 0.000 1.050 136 K CA 0.841 57.141 56.287 0.021 0.000 0.981 136 K CB 0.090 32.598 32.500 0.013 0.000 0.795 136 K HN 0.364 nan 8.250 nan 0.000 0.477 137 G N 3.292 112.098 108.800 0.010 0.000 2.110 137 G HA2 0.110 4.076 3.960 0.010 0.000 0.218 137 G HA3 0.110 4.076 3.960 0.010 0.000 0.218 137 G C -3.315 171.581 174.900 -0.007 0.000 2.460 137 G CA -0.774 44.333 45.100 0.011 0.000 0.838 137 G HN -0.214 nan 8.290 nan 0.000 0.534 138 P HA 0.578 nan 4.420 nan 0.000 0.283 138 P C 0.064 177.346 177.300 -0.030 0.000 1.278 138 P CA -0.496 62.586 63.100 -0.031 0.000 0.834 138 P CB 1.889 33.566 31.700 -0.038 0.000 1.150 139 S N 0.363 116.036 115.700 -0.046 0.000 2.513 139 S HA 0.453 4.930 4.470 0.010 0.000 0.276 139 S C -0.170 174.370 174.600 -0.100 0.000 1.254 139 S CA -0.588 57.587 58.200 -0.041 0.000 1.053 139 S CB -0.649 62.551 63.200 0.000 0.000 0.958 139 S HN 0.152 nan 8.310 nan 0.000 0.491 140 I N 5.657 126.147 120.570 -0.132 0.000 2.418 140 I HA 0.318 4.495 4.170 0.010 0.000 0.287 140 I C -0.550 175.393 176.117 -0.291 0.000 1.008 140 I CA -0.443 60.699 61.300 -0.263 0.000 1.104 140 I CB 1.471 39.253 38.000 -0.364 0.000 1.264 140 I HN 0.708 nan 8.210 nan 0.000 0.438 141 M N 8.142 127.550 119.600 -0.319 0.000 2.182 141 M HA 0.327 4.813 4.480 0.010 0.000 0.285 141 M C -2.713 173.345 176.300 -0.403 0.000 0.956 141 M CA -1.488 53.629 55.300 -0.306 0.000 0.878 141 M CB 1.285 33.763 32.600 -0.204 0.000 1.373 141 M HN 0.171 nan 8.290 nan 0.000 0.393 142 P HA 0.519 nan 4.420 nan 0.000 0.288 142 P C -0.348 176.685 177.300 -0.445 0.000 1.267 142 P CA -0.045 62.804 63.100 -0.418 0.000 0.815 142 P CB 1.834 33.361 31.700 -0.288 0.000 0.989 143 G N 0.338 108.894 108.800 -0.407 0.000 2.638 143 G HA2 0.738 4.704 3.960 0.010 0.000 0.302 143 G HA3 0.738 4.704 3.960 0.010 0.000 0.302 143 G C -0.664 174.112 174.900 -0.206 0.000 1.365 143 G CA -0.703 44.128 45.100 -0.449 0.000 0.987 143 G HN 0.782 nan 8.290 nan 0.000 0.495 144 G N -0.085 108.660 108.800 -0.091 0.000 2.368 144 G HA2 0.371 4.338 3.960 0.010 0.000 0.269 144 G HA3 0.371 4.338 3.960 0.010 0.000 0.269 144 G C -1.204 173.828 174.900 0.220 0.000 1.291 144 G CA -0.957 44.197 45.100 0.089 0.000 0.903 144 G HN 0.760 nan 8.290 nan 0.000 0.483 145 Q N 0.281 120.191 119.800 0.183 0.000 2.263 145 Q HA 0.348 4.694 4.340 0.010 0.000 0.289 145 Q C 1.338 177.383 176.000 0.076 0.000 1.061 145 Q CA 0.252 56.128 55.803 0.123 0.000 0.927 145 Q CB 1.466 30.241 28.738 0.062 0.000 1.154 145 Q HN 0.603 nan 8.270 nan 0.000 0.378 146 K N 3.029 123.397 120.400 -0.053 0.000 2.032 146 K HA -0.219 4.107 4.320 0.010 0.000 0.209 146 K C 1.071 177.556 176.600 -0.190 0.000 1.048 146 K CA 1.788 57.863 56.287 -0.354 0.000 0.927 146 K CB 0.178 32.384 32.500 -0.491 0.000 0.712 146 K HN 0.667 nan 8.250 nan 0.000 0.441 147 E N 0.165 120.268 120.200 -0.161 0.000 2.085 147 E HA -0.204 4.152 4.350 0.010 0.000 0.194 147 E C 2.044 178.515 176.600 -0.215 0.000 0.994 147 E CA 1.398 57.695 56.400 -0.171 0.000 0.801 147 E CB -0.492 29.110 29.700 -0.163 0.000 0.743 147 E HN 0.433 nan 8.360 nan 0.000 0.453 148 A N 1.994 124.643 122.820 -0.286 0.000 1.930 148 A HA -0.210 4.116 4.320 0.010 0.000 0.217 148 A C 2.174 179.700 177.584 -0.096 0.000 1.175 148 A CA 1.600 53.472 52.037 -0.275 0.000 0.627 148 A CB -0.860 17.972 19.000 -0.280 0.000 0.815 148 A HN 0.401 nan 8.150 nan 0.000 0.443 149 H N -0.509 118.511 119.070 -0.084 0.000 2.326 149 H HA -0.150 4.411 4.556 0.009 0.000 0.301 149 H C 2.039 177.328 175.328 -0.065 0.000 1.081 149 H CA 1.982 58.035 56.048 0.008 0.000 1.334 149 H CB -0.044 29.802 29.762 0.140 0.000 1.385 149 H HN 0.438 nan 8.280 nan 0.000 0.504 150 E N 1.033 121.108 120.200 -0.208 0.000 2.147 150 E HA -0.155 4.201 4.350 0.010 0.000 0.199 150 E C 2.605 179.051 176.600 -0.256 0.000 1.005 150 E CA 1.232 57.489 56.400 -0.239 0.000 0.810 150 E CB -0.506 29.111 29.700 -0.139 0.000 0.736 150 E HN 0.570 nan 8.360 nan 0.000 0.460 151 L N -0.954 120.135 121.223 -0.223 0.000 2.217 151 L HA -0.085 4.262 4.340 0.010 0.000 0.211 151 L C 1.948 178.650 176.870 -0.279 0.000 1.107 151 L CA 0.569 55.288 54.840 -0.202 0.000 0.783 151 L CB 0.016 41.987 42.059 -0.148 0.000 0.919 151 L HN 0.042 nan 8.230 nan 0.000 0.442 152 V N -1.449 118.223 119.914 -0.403 0.000 3.644 152 V HA 0.014 4.140 4.120 0.010 0.000 0.267 152 V C 2.340 177.954 176.094 -0.800 0.000 1.277 152 V CA 0.301 62.212 62.300 -0.648 0.000 1.096 152 V CB -0.258 31.066 31.823 -0.831 0.000 0.828 152 V HN 0.351 nan 8.190 nan 0.000 0.446 153 R N 1.376 121.516 120.500 -0.600 0.000 2.103 153 R HA -0.182 4.164 4.340 0.010 0.000 0.242 153 R C -0.315 175.862 176.300 -0.205 0.000 1.142 153 R CA 2.210 58.058 56.100 -0.420 0.000 0.960 153 R CB -1.166 28.862 30.300 -0.453 0.000 0.858 153 R HN 0.411 nan 8.270 nan 0.000 0.439 154 P HA -0.135 nan 4.420 nan 0.000 0.216 154 P C 1.189 178.454 177.300 -0.060 0.000 1.150 154 P CA 1.330 64.389 63.100 -0.068 0.000 0.837 154 P CB -0.071 31.613 31.700 -0.025 0.000 0.786 155 I N -2.204 118.213 120.570 -0.256 0.000 2.179 155 I HA -0.244 3.932 4.170 0.010 0.000 0.242 155 I C 2.134 178.185 176.117 -0.111 0.000 1.088 155 I CA 1.465 62.541 61.300 -0.373 0.000 1.357 155 I CB -0.826 36.772 38.000 -0.670 0.000 1.051 155 I HN -0.137 nan 8.210 nan 0.000 0.409 156 F N 1.582 121.466 119.950 -0.109 0.000 2.095 156 F HA -0.217 4.316 4.527 0.009 0.000 0.298 156 F C 2.623 178.412 175.800 -0.019 0.000 1.104 156 F CA 1.318 59.285 58.000 -0.056 0.000 1.232 156 F CB -1.173 37.806 39.000 -0.035 0.000 0.987 156 F HN 0.144 nan 8.300 nan 0.000 0.475 157 E N -0.168 120.140 120.200 0.180 0.000 2.110 157 E HA -0.161 4.195 4.350 0.010 0.000 0.193 157 E C 2.407 179.066 176.600 0.099 0.000 0.988 157 E CA 0.963 57.432 56.400 0.116 0.000 0.804 157 E CB -0.326 29.424 29.700 0.082 0.000 0.745 157 E HN 0.328 nan 8.360 nan 0.000 0.458 158 A N 1.629 124.514 122.820 0.109 0.000 1.883 158 A HA -0.191 4.136 4.320 0.010 0.000 0.217 158 A C 2.266 179.921 177.584 0.118 0.000 1.186 158 A CA 1.689 53.805 52.037 0.132 0.000 0.624 158 A CB -0.737 18.407 19.000 0.241 0.000 0.822 158 A HN 0.406 nan 8.150 nan 0.000 0.444 159 I N -3.244 117.395 120.570 0.116 0.000 3.030 159 I HA 0.386 4.562 4.170 0.010 0.000 0.270 159 I C 1.299 177.460 176.117 0.074 0.000 1.211 159 I CA 0.227 61.586 61.300 0.098 0.000 1.479 159 I CB -0.466 37.593 38.000 0.098 0.000 1.105 159 I HN 0.188 nan 8.210 nan 0.000 0.447 160 A N 2.096 124.962 122.820 0.076 0.000 2.492 160 A HA 0.557 4.883 4.320 0.010 0.000 0.236 160 A C 0.803 178.410 177.584 0.039 0.000 1.078 160 A CA 0.218 52.283 52.037 0.047 0.000 0.773 160 A CB -0.159 18.869 19.000 0.047 0.000 1.023 160 A HN 0.561 nan 8.150 nan 0.000 0.504 161 A N 1.234 124.069 122.820 0.025 0.000 2.483 161 A HA 0.473 4.799 4.320 0.010 0.000 0.238 161 A C 0.327 177.930 177.584 0.033 0.000 1.070 161 A CA 0.247 52.298 52.037 0.024 0.000 0.770 161 A CB -0.049 18.959 19.000 0.014 0.000 1.008 161 A HN 0.722 nan 8.150 nan 0.000 0.497 162 K N -0.068 120.352 120.400 0.034 0.000 2.164 162 K HA 0.550 4.876 4.320 0.010 0.000 0.258 162 K C -0.774 175.848 176.600 0.037 0.000 0.951 162 K CA -0.344 55.965 56.287 0.036 0.000 0.844 162 K CB 2.002 34.523 32.500 0.034 0.000 1.099 162 K HN 0.773 nan 8.250 nan 0.000 0.435 163 V N 0.623 120.561 119.914 0.040 0.000 2.525 163 V HA 0.388 4.515 4.120 0.010 0.000 0.299 163 V C -1.096 175.020 176.094 0.036 0.000 1.034 163 V CA -0.671 61.654 62.300 0.042 0.000 0.863 163 V CB 1.478 33.333 31.823 0.053 0.000 0.999 163 V HN 0.873 nan 8.190 nan 0.000 0.423 164 D N 4.334 124.754 120.400 0.033 0.000 2.686 164 D HA -0.182 4.465 4.640 0.010 0.000 0.235 164 D C 1.298 177.613 176.300 0.025 0.000 1.160 164 D CA 1.970 55.986 54.000 0.027 0.000 0.645 164 D CB -1.273 39.542 40.800 0.026 0.000 1.039 164 D HN 1.990 nan 8.370 nan 0.000 0.423 165 G N -0.961 107.855 108.800 0.026 0.000 2.225 165 G HA2 -0.310 3.656 3.960 0.010 0.000 0.254 165 G HA3 -0.310 3.656 3.960 0.010 0.000 0.254 165 G C -0.023 174.894 174.900 0.027 0.000 0.988 165 G CA 0.321 45.436 45.100 0.025 0.000 0.625 165 G HN 0.392 nan 8.290 nan 0.000 0.527 166 E N 1.886 122.104 120.200 0.029 0.000 2.156 166 E HA 0.445 4.802 4.350 0.010 0.000 0.279 166 E C -2.490 174.131 176.600 0.035 0.000 0.965 166 E CA -2.120 54.299 56.400 0.031 0.000 0.789 166 E CB 2.054 31.770 29.700 0.028 0.000 1.098 166 E HN 0.265 nan 8.360 nan 0.000 0.397 167 P HA 0.099 nan 4.420 nan 0.000 0.275 167 P C -0.090 177.232 177.300 0.037 0.000 1.227 167 P CA -0.376 62.749 63.100 0.043 0.000 0.781 167 P CB 0.622 32.355 31.700 0.054 0.000 0.906 168 C N 2.649 121.969 119.300 0.034 0.000 3.025 168 C HA 0.389 4.856 4.460 0.010 0.000 0.547 168 C C 1.017 176.008 174.990 0.002 0.000 1.058 168 C CA 0.514 59.548 59.018 0.027 0.000 1.164 168 C CB -2.063 25.702 27.740 0.041 0.000 1.405 168 C HN 0.593 nan 8.230 nan 0.000 0.610 169 T N 0.151 114.706 114.554 0.002 0.000 2.942 169 T HA 0.594 4.951 4.350 0.010 0.000 0.327 169 T C -0.913 173.794 174.700 0.012 0.000 1.360 169 T CA -0.055 62.035 62.100 -0.016 0.000 1.055 169 T CB 1.996 70.870 68.868 0.009 0.000 1.261 169 T HN 0.409 nan 8.240 nan 0.000 0.485 170 T N 1.710 116.251 114.554 -0.022 0.000 2.769 170 T HA 0.496 4.853 4.350 0.010 0.000 0.306 170 T C -1.924 172.725 174.700 -0.085 0.000 1.400 170 T CA -0.522 61.578 62.100 0.001 0.000 1.007 170 T CB 1.038 69.874 68.868 -0.053 0.000 1.392 170 T HN 0.589 nan 8.240 nan 0.000 0.500 171 Y N 4.180 124.305 120.300 -0.291 0.000 2.537 171 Y HA 0.305 4.861 4.550 0.010 0.000 0.339 171 Y C 1.111 176.784 175.900 -0.378 0.000 1.066 171 Y CA -0.504 57.234 58.100 -0.603 0.000 1.357 171 Y CB -0.003 38.087 38.460 -0.617 0.000 1.175 171 Y HN 0.525 nan 8.280 nan 0.000 0.525 172 I N 4.492 124.563 120.570 -0.831 0.000 2.206 172 I HA 0.129 4.305 4.170 0.010 0.000 0.239 172 I C 1.346 176.947 176.117 -0.860 0.000 1.078 172 I CA 1.614 62.494 61.300 -0.700 0.000 1.367 172 I CB -1.162 36.483 38.000 -0.591 0.000 1.078 172 I HN 0.785 nan 8.210 nan 0.000 0.413 173 G N -0.350 107.709 108.800 -1.234 0.000 2.325 173 G HA2 0.324 4.290 3.960 0.010 0.000 0.295 173 G HA3 0.324 4.290 3.960 0.010 0.000 0.295 173 G C -3.118 171.342 174.900 -0.734 0.000 1.274 173 G CA -0.635 43.912 45.100 -0.922 0.000 0.857 173 G HN -0.163 nan 8.290 nan 0.000 0.499 174 P HA 0.262 nan 4.420 nan 0.000 0.271 174 P C 0.516 177.732 177.300 -0.140 0.000 1.233 174 P CA 0.881 63.958 63.100 -0.038 0.000 0.789 174 P CB 0.554 32.368 31.700 0.190 0.000 0.951 175 D N 0.920 121.338 120.400 0.030 0.000 4.186 175 D HA -0.317 4.329 4.640 0.010 0.000 0.245 175 D C 1.309 177.605 176.300 -0.006 0.000 0.660 175 D CA 2.052 56.107 54.000 0.091 0.000 0.950 175 D CB -1.847 39.074 40.800 0.201 0.000 0.415 175 D HN 0.493 nan 8.370 nan 0.000 0.358 176 G N -0.640 108.197 108.800 0.063 0.000 2.985 176 G HA2 0.373 4.339 3.960 0.010 0.000 0.209 176 G HA3 0.373 4.339 3.960 0.010 0.000 0.209 176 G C 1.424 176.109 174.900 -0.359 0.000 1.165 176 G CA 0.898 46.041 45.100 0.071 0.000 0.776 176 G HN 0.823 nan 8.290 nan 0.000 0.541 177 A N 0.924 123.092 122.820 -1.086 0.000 1.940 177 A HA 0.081 4.407 4.320 0.010 0.000 0.219 177 A C 2.580 179.673 177.584 -0.818 0.000 1.176 177 A CA 2.087 53.065 52.037 -1.766 0.000 0.631 177 A CB -0.715 17.147 19.000 -1.896 0.000 0.814 177 A HN 0.435 nan 8.150 nan 0.000 0.446 178 G N -1.464 106.986 108.800 -0.584 0.000 2.404 178 G HA2 -0.196 3.770 3.960 0.010 0.000 0.215 178 G HA3 -0.196 3.770 3.960 0.010 0.000 0.215 178 G C 1.414 176.156 174.900 -0.263 0.000 1.174 178 G CA 1.119 45.957 45.100 -0.437 0.000 0.780 178 G HN 0.749 nan 8.290 nan 0.000 0.537 179 H N -2.022 116.961 119.070 -0.145 0.000 2.423 179 H HA -0.020 4.542 4.556 0.010 0.000 0.297 179 H C 2.146 177.464 175.328 -0.017 0.000 1.075 179 H CA 1.011 57.041 56.048 -0.030 0.000 1.342 179 H CB 0.019 29.810 29.762 0.048 0.000 1.395 179 H HN 0.397 nan 8.280 nan 0.000 0.530 180 Y N 0.759 121.001 120.300 -0.097 0.000 2.114 180 Y HA -0.258 4.298 4.550 0.010 0.000 0.284 180 Y C 2.341 178.159 175.900 -0.137 0.000 1.143 180 Y CA 1.296 59.252 58.100 -0.240 0.000 1.135 180 Y CB -0.500 37.670 38.460 -0.484 0.000 0.980 180 Y HN -0.050 nan 8.280 nan 0.000 0.499 181 V N 0.664 120.624 119.914 0.077 0.000 2.392 181 V HA -0.301 3.825 4.120 0.010 0.000 0.249 181 V C 2.342 178.503 176.094 0.111 0.000 1.059 181 V CA 2.209 64.556 62.300 0.079 0.000 1.051 181 V CB -0.742 31.060 31.823 -0.035 0.000 0.658 181 V HN 0.253 nan 8.190 nan 0.000 0.455 182 K N 0.544 120.979 120.400 0.057 0.000 2.026 182 K HA -0.170 4.156 4.320 0.010 0.000 0.208 182 K C 2.144 178.793 176.600 0.082 0.000 1.048 182 K CA 1.993 58.321 56.287 0.069 0.000 0.929 182 K CB -0.612 31.930 32.500 0.070 0.000 0.713 182 K HN 0.416 nan 8.250 nan 0.000 0.439 183 M N -0.099 119.525 119.600 0.039 0.000 2.073 183 M HA -0.199 4.287 4.480 0.010 0.000 0.258 183 M C 1.724 177.964 176.300 -0.100 0.000 1.070 183 M CA 2.019 57.321 55.300 0.004 0.000 1.103 183 M CB -0.142 32.444 32.600 -0.024 0.000 1.321 183 M HN 0.045 nan 8.290 nan 0.000 0.405 184 V N 0.304 120.125 119.914 -0.155 0.000 2.343 184 V HA -0.320 3.806 4.120 0.010 0.000 0.247 184 V C 2.627 178.628 176.094 -0.155 0.000 1.051 184 V CA 2.297 64.504 62.300 -0.155 0.000 1.036 184 V CB -1.477 30.282 31.823 -0.106 0.000 0.654 184 V HN 0.647 nan 8.190 nan 0.000 0.451 185 H N 0.901 119.855 119.070 -0.193 0.000 2.321 185 H HA -0.275 4.288 4.556 0.011 0.000 0.295 185 H C 2.235 177.393 175.328 -0.284 0.000 1.102 185 H CA 2.478 58.296 56.048 -0.383 0.000 1.266 185 H CB -0.389 29.110 29.762 -0.437 0.000 1.363 185 H HN 0.554 nan 8.280 nan 0.000 0.492 186 N N -0.116 118.467 118.700 -0.196 0.000 2.166 186 N HA -0.111 4.636 4.740 0.010 0.000 0.186 186 N C 2.254 177.539 175.510 -0.375 0.000 1.019 186 N CA 0.886 53.793 53.050 -0.237 0.000 0.856 186 N CB -0.220 38.185 38.487 -0.137 0.000 0.993 186 N HN 0.452 nan 8.380 nan 0.000 0.426 187 G N 1.506 110.088 108.800 -0.364 0.000 2.433 187 G HA2 -0.193 3.773 3.960 0.010 0.000 0.216 187 G HA3 -0.193 3.773 3.960 0.010 0.000 0.216 187 G C 1.585 176.315 174.900 -0.284 0.000 1.186 187 G CA 0.517 45.397 45.100 -0.366 0.000 0.779 187 G HN 0.264 nan 8.290 nan 0.000 0.543 188 I N 0.681 121.050 120.570 -0.334 0.000 2.208 188 I HA -0.202 3.975 4.170 0.010 0.000 0.245 188 I C 2.689 178.642 176.117 -0.275 0.000 1.097 188 I CA 1.615 62.685 61.300 -0.384 0.000 1.363 188 I CB -0.209 37.448 38.000 -0.571 0.000 1.051 188 I HN 0.366 nan 8.210 nan 0.000 0.413 189 E N 0.688 120.711 120.200 -0.297 0.000 2.049 189 E HA -0.286 4.070 4.350 0.010 0.000 0.198 189 E C 2.333 178.948 176.600 0.025 0.000 1.007 189 E CA 1.797 58.109 56.400 -0.147 0.000 0.809 189 E CB -0.208 29.371 29.700 -0.202 0.000 0.749 189 E HN 0.408 nan 8.360 nan 0.000 0.450 190 Y N 0.358 120.541 120.300 -0.196 0.000 2.114 190 Y HA -0.166 4.391 4.550 0.011 0.000 0.282 190 Y C 2.559 178.375 175.900 -0.140 0.000 1.165 190 Y CA 1.465 59.466 58.100 -0.165 0.000 1.148 190 Y CB -1.219 37.125 38.460 -0.192 0.000 0.972 190 Y HN 0.232 nan 8.280 nan 0.000 0.504 191 G N -0.653 108.156 108.800 0.016 0.000 2.422 191 G HA2 -0.228 3.739 3.960 0.010 0.000 0.218 191 G HA3 -0.228 3.739 3.960 0.010 0.000 0.218 191 G C 1.340 176.235 174.900 -0.007 0.000 1.146 191 G CA 1.207 46.290 45.100 -0.029 0.000 0.769 191 G HN 0.294 nan 8.290 nan 0.000 0.547 192 D N 0.400 120.803 120.400 0.004 0.000 2.117 192 D HA -0.039 4.607 4.640 0.010 0.000 0.198 192 D C 2.653 178.975 176.300 0.035 0.000 0.982 192 D CA 0.727 54.754 54.000 0.045 0.000 0.828 192 D CB -0.250 40.596 40.800 0.078 0.000 0.967 192 D HN 0.300 nan 8.370 nan 0.000 0.464 193 M N -0.045 119.553 119.600 -0.004 0.000 2.159 193 M HA -0.189 4.297 4.480 0.010 0.000 0.263 193 M C 2.186 178.480 176.300 -0.011 0.000 1.063 193 M CA 1.169 56.451 55.300 -0.030 0.000 1.110 193 M CB -0.105 32.433 32.600 -0.104 0.000 1.374 193 M HN -0.097 nan 8.290 nan 0.000 0.411 194 Q N 1.079 120.867 119.800 -0.021 0.000 2.079 194 Q HA -0.070 4.276 4.340 0.010 0.000 0.200 194 Q C 1.754 177.780 176.000 0.045 0.000 0.974 194 Q CA 1.691 57.491 55.803 -0.006 0.000 0.840 194 Q CB -0.408 28.313 28.738 -0.028 0.000 0.898 194 Q HN 0.534 nan 8.270 nan 0.000 0.430 195 L N -0.383 120.871 121.223 0.052 0.000 2.083 195 L HA -0.144 4.202 4.340 0.010 0.000 0.209 195 L C 2.337 179.298 176.870 0.151 0.000 1.083 195 L CA 0.978 55.863 54.840 0.076 0.000 0.752 195 L CB -0.400 41.687 42.059 0.048 0.000 0.899 195 L HN 0.280 nan 8.230 nan 0.000 0.433 196 I N -0.230 120.451 120.570 0.186 0.000 2.252 196 I HA -0.268 3.908 4.170 0.010 0.000 0.245 196 I C 2.786 179.129 176.117 0.376 0.000 1.102 196 I CA 1.128 62.622 61.300 0.322 0.000 1.385 196 I CB -0.389 37.757 38.000 0.243 0.000 1.064 196 I HN 0.192 nan 8.210 nan 0.000 0.414 197 A N 0.362 123.335 122.820 0.254 0.000 1.933 197 A HA -0.235 4.092 4.320 0.010 0.000 0.218 197 A C 2.184 179.953 177.584 0.307 0.000 1.175 197 A CA 1.721 53.944 52.037 0.310 0.000 0.628 197 A CB -0.567 18.521 19.000 0.147 0.000 0.814 197 A HN 0.442 nan 8.150 nan 0.000 0.444 198 E N -0.353 119.973 120.200 0.210 0.000 2.106 198 E HA -0.066 4.291 4.350 0.010 0.000 0.192 198 E C 2.305 179.066 176.600 0.267 0.000 0.984 198 E CA 0.811 57.330 56.400 0.198 0.000 0.806 198 E CB -0.252 29.520 29.700 0.121 0.000 0.750 198 E HN 0.636 nan 8.360 nan 0.000 0.458 199 A N 1.101 124.113 122.820 0.320 0.000 1.858 199 A HA -0.227 4.100 4.320 0.010 0.000 0.216 199 A C 2.066 179.908 177.584 0.429 0.000 1.190 199 A CA 1.515 53.765 52.037 0.355 0.000 0.617 199 A CB -0.911 18.371 19.000 0.470 0.000 0.827 199 A HN 0.416 nan 8.150 nan 0.000 0.443 200 Y N -0.365 120.209 120.300 0.456 0.000 2.014 200 Y HA -0.317 4.240 4.550 0.010 0.000 0.272 200 Y C 2.035 178.124 175.900 0.316 0.000 1.164 200 Y CA 1.859 60.205 58.100 0.410 0.000 1.114 200 Y CB -1.264 37.465 38.460 0.448 0.000 0.961 200 Y HN 0.314 nan 8.280 nan 0.000 0.489 201 F N -0.176 119.666 119.950 -0.180 0.000 2.161 201 F HA -0.265 4.268 4.527 0.011 0.000 0.300 201 F C 2.289 178.079 175.800 -0.016 0.000 1.089 201 F CA 1.444 59.283 58.000 -0.269 0.000 1.282 201 F CB -0.249 38.684 39.000 -0.112 0.000 1.010 201 F HN 0.134 nan 8.300 nan 0.000 0.485 202 L N -0.422 120.912 121.223 0.186 0.000 2.017 202 L HA -0.261 4.085 4.340 0.010 0.000 0.208 202 L C 2.283 179.242 176.870 0.149 0.000 1.073 202 L CA 1.205 56.147 54.840 0.171 0.000 0.745 202 L CB -0.619 41.556 42.059 0.194 0.000 0.894 202 L HN 0.177 nan 8.230 nan 0.000 0.432 203 L N -0.442 120.857 121.223 0.127 0.000 2.056 203 L HA -0.232 4.114 4.340 0.010 0.000 0.207 203 L C 2.668 179.512 176.870 -0.044 0.000 1.078 203 L CA 1.250 56.139 54.840 0.082 0.000 0.749 203 L CB -0.548 41.528 42.059 0.029 0.000 0.901 203 L HN 0.247 nan 8.230 nan 0.000 0.433 204 K N -0.596 119.729 120.400 -0.124 0.000 2.009 204 K HA -0.214 4.112 4.320 0.010 0.000 0.210 204 K C 2.187 178.522 176.600 -0.442 0.000 1.049 204 K CA 1.575 57.678 56.287 -0.305 0.000 0.929 204 K CB -0.068 32.140 32.500 -0.487 0.000 0.714 204 K HN 0.391 nan 8.250 nan 0.000 0.440 205 H N -0.756 118.112 119.070 -0.336 0.000 2.465 205 H HA 0.023 4.585 4.556 0.010 0.000 0.289 205 H C 2.133 177.328 175.328 -0.222 0.000 1.022 205 H CA 1.126 56.985 56.048 -0.315 0.000 1.340 205 H CB 0.488 29.977 29.762 -0.455 0.000 1.437 205 H HN 0.056 nan 8.280 nan 0.000 0.539 206 V N 0.459 120.292 119.914 -0.136 0.000 2.535 206 V HA -0.105 4.021 4.120 0.010 0.000 0.246 206 V C 1.813 177.704 176.094 -0.338 0.000 1.045 206 V CA 0.969 63.070 62.300 -0.332 0.000 1.058 206 V CB 0.027 31.437 31.823 -0.689 0.000 0.689 206 V HN 0.151 nan 8.190 nan 0.000 0.461 207 L N -0.016 121.078 121.223 -0.214 0.000 2.731 207 L HA 0.501 4.847 4.340 0.010 0.000 0.240 207 L C 1.640 178.467 176.870 -0.071 0.000 1.120 207 L CA 1.032 55.800 54.840 -0.121 0.000 0.913 207 L CB -0.263 41.762 42.059 -0.058 0.000 1.213 207 L HN 0.443 nan 8.230 nan 0.000 0.515 208 G N 0.320 109.057 108.800 -0.105 0.000 2.176 208 G HA2 -0.321 3.645 3.960 0.010 0.000 0.252 208 G HA3 -0.321 3.645 3.960 0.010 0.000 0.252 208 G C 0.475 175.322 174.900 -0.090 0.000 1.024 208 G CA 0.233 45.271 45.100 -0.103 0.000 0.755 208 G HN 0.234 nan 8.290 nan 0.000 0.507 209 M N 1.600 121.143 119.600 -0.094 0.000 2.238 209 M HA 0.210 4.696 4.480 0.010 0.000 0.350 209 M C 0.916 177.175 176.300 -0.068 0.000 1.321 209 M CA 0.016 55.269 55.300 -0.079 0.000 1.097 209 M CB 0.365 32.910 32.600 -0.092 0.000 1.713 209 M HN 0.527 nan 8.290 nan 0.000 0.455 210 D N 2.811 123.182 120.400 -0.049 0.000 2.423 210 D HA 0.233 4.879 4.640 0.010 0.000 0.255 210 D C 0.692 176.975 176.300 -0.028 0.000 1.174 210 D CA -0.372 53.617 54.000 -0.018 0.000 1.008 210 D CB 0.940 41.735 40.800 -0.009 0.000 1.101 210 D HN 0.627 nan 8.370 nan 0.000 0.516 211 A N 0.549 123.390 122.820 0.036 0.000 2.076 211 A HA -0.003 4.324 4.320 0.010 0.000 0.220 211 A C 2.108 179.712 177.584 0.034 0.000 1.160 211 A CA 2.201 54.287 52.037 0.082 0.000 0.653 211 A CB -0.888 18.249 19.000 0.229 0.000 0.801 211 A HN 0.696 nan 8.150 nan 0.000 0.455 212 A N -0.065 122.765 122.820 0.016 0.000 1.854 212 A HA -0.079 4.247 4.320 0.010 0.000 0.214 212 A C 1.870 179.460 177.584 0.010 0.000 1.192 212 A CA 1.421 53.472 52.037 0.024 0.000 0.611 212 A CB -0.478 18.527 19.000 0.008 0.000 0.832 212 A HN 0.566 nan 8.150 nan 0.000 0.442 213 E N 0.046 120.222 120.200 -0.040 0.000 2.110 213 E HA -0.159 4.198 4.350 0.010 0.000 0.193 213 E C 1.896 178.404 176.600 -0.154 0.000 0.988 213 E CA 1.169 57.523 56.400 -0.077 0.000 0.804 213 E CB -0.325 29.328 29.700 -0.078 0.000 0.745 213 E HN 0.599 nan 8.360 nan 0.000 0.458 214 L N 0.098 121.183 121.223 -0.231 0.000 1.994 214 L HA -0.229 4.117 4.340 0.010 0.000 0.208 214 L C 2.619 179.317 176.870 -0.287 0.000 1.071 214 L CA 1.717 56.306 54.840 -0.418 0.000 0.745 214 L CB -0.562 40.920 42.059 -0.961 0.000 0.892 214 L HN 0.237 nan 8.230 nan 0.000 0.431 215 H N 0.360 119.301 119.070 -0.216 0.000 2.321 215 H HA -0.217 4.345 4.556 0.010 0.000 0.295 215 H C 2.030 177.329 175.328 -0.048 0.000 1.102 215 H CA 2.081 58.117 56.048 -0.019 0.000 1.266 215 H CB 0.078 29.858 29.762 0.030 0.000 1.363 215 H HN 0.280 nan 8.280 nan 0.000 0.492 216 E N -0.131 119.938 120.200 -0.218 0.000 2.358 216 E HA -0.058 4.298 4.350 0.010 0.000 0.195 216 E C 2.453 178.858 176.600 -0.325 0.000 1.010 216 E CA 0.776 57.026 56.400 -0.249 0.000 0.856 216 E CB 0.147 29.812 29.700 -0.058 0.000 0.795 216 E HN 0.427 nan 8.360 nan 0.000 0.504 217 V N 0.450 120.103 119.914 -0.435 0.000 2.302 217 V HA -0.172 3.954 4.120 0.010 0.000 0.243 217 V C 1.960 177.402 176.094 -1.087 0.000 1.036 217 V CA 1.389 63.224 62.300 -0.774 0.000 1.020 217 V CB -0.520 30.736 31.823 -0.945 0.000 0.657 217 V HN 0.103 nan 8.190 nan 0.000 0.453 218 F N 0.780 120.256 119.950 -0.791 0.000 2.186 218 F HA -0.069 4.465 4.527 0.010 0.000 0.299 218 F C 2.425 178.070 175.800 -0.258 0.000 1.090 218 F CA 1.363 59.058 58.000 -0.509 0.000 1.307 218 F CB -0.770 38.065 39.000 -0.275 0.000 1.019 218 F HN 0.084 nan 8.300 nan 0.000 0.489 219 A N -0.327 122.375 122.820 -0.196 0.000 1.902 219 A HA -0.267 4.059 4.320 0.010 0.000 0.217 219 A C 1.811 179.351 177.584 -0.073 0.000 1.181 219 A CA 2.094 54.031 52.037 -0.166 0.000 0.623 219 A CB -1.070 17.707 19.000 -0.372 0.000 0.818 219 A HN 0.409 nan 8.150 nan 0.000 0.443 220 D N -2.025 118.300 120.400 -0.124 0.000 2.219 220 D HA -0.160 4.486 4.640 0.010 0.000 0.205 220 D C 1.519 177.899 176.300 0.134 0.000 0.970 220 D CA 1.025 55.010 54.000 -0.025 0.000 0.851 220 D CB -0.112 40.646 40.800 -0.069 0.000 0.943 220 D HN 0.569 nan 8.370 nan 0.000 0.488 221 W N 0.470 121.708 121.300 -0.104 0.000 2.453 221 W HA 0.139 4.805 4.660 0.010 0.000 0.289 221 W C 1.975 178.469 176.519 -0.041 0.000 1.215 221 W CA 0.244 57.527 57.345 -0.104 0.000 1.297 221 W CB -1.319 28.047 29.460 -0.157 0.000 1.113 221 W HN 0.064 nan 8.180 nan 0.000 0.551 222 N N 0.458 119.292 118.700 0.223 0.000 2.512 222 N HA -0.106 4.641 4.740 0.010 0.000 0.183 222 N C 1.239 176.812 175.510 0.104 0.000 1.073 222 N CA 0.939 54.083 53.050 0.156 0.000 0.911 222 N CB -0.100 38.470 38.487 0.139 0.000 0.964 222 N HN 0.061 nan 8.380 nan 0.000 0.447 223 K N -1.221 119.231 120.400 0.087 0.000 2.404 223 K HA 0.195 4.521 4.320 0.010 0.000 0.194 223 K C 0.948 177.573 176.600 0.042 0.000 1.023 223 K CA 0.082 56.404 56.287 0.058 0.000 1.094 223 K CB 0.688 33.215 32.500 0.046 0.000 0.841 223 K HN 0.090 nan 8.250 nan 0.000 0.523 224 G N 1.115 109.936 108.800 0.035 0.000 2.990 224 G HA2 -0.000 3.966 3.960 0.010 0.000 0.208 224 G HA3 -0.000 3.966 3.960 0.010 0.000 0.208 224 G C 0.425 175.305 174.900 -0.034 0.000 1.334 224 G CA -0.410 44.681 45.100 -0.015 0.000 1.024 224 G HN 0.174 nan 8.290 nan 0.000 0.574 225 E N -0.511 119.617 120.200 -0.120 0.000 2.265 225 E HA -0.085 4.272 4.350 0.010 0.000 0.196 225 E C 1.896 178.449 176.600 -0.079 0.000 0.996 225 E CA 0.672 56.986 56.400 -0.143 0.000 0.832 225 E CB -0.169 29.304 29.700 -0.379 0.000 0.756 225 E HN 0.320 nan 8.360 nan 0.000 0.491 226 L N 1.588 122.745 121.223 -0.109 0.000 2.610 226 L HA 0.007 4.353 4.340 0.010 0.000 0.232 226 L C 1.235 178.171 176.870 0.110 0.000 1.149 226 L CA -0.223 54.626 54.840 0.016 0.000 0.872 226 L CB -0.569 41.467 42.059 -0.039 0.000 0.992 226 L HN 0.199 nan 8.230 nan 0.000 0.447 227 N N 1.620 120.384 118.700 0.106 0.000 2.142 227 N HA -0.103 4.644 4.740 0.010 0.000 0.282 227 N C -0.513 175.095 175.510 0.164 0.000 1.342 227 N CA 0.996 54.125 53.050 0.131 0.000 0.831 227 N CB 0.360 38.913 38.487 0.110 0.000 1.083 227 N HN 0.281 nan 8.380 nan 0.000 0.492 228 S N 3.251 119.055 115.700 0.172 0.000 2.597 228 S HA 0.032 4.509 4.470 0.010 0.000 0.274 228 S C 0.253 174.981 174.600 0.213 0.000 1.132 228 S CA -0.900 57.421 58.200 0.203 0.000 0.835 228 S CB 0.397 63.714 63.200 0.195 0.000 1.092 228 S HN 0.520 nan 8.310 nan 0.000 0.457 229 Y N 1.613 121.978 120.300 0.109 0.000 2.128 229 Y HA -0.010 4.547 4.550 0.011 0.000 0.284 229 Y C 1.754 177.697 175.900 0.072 0.000 1.154 229 Y CA 1.910 60.061 58.100 0.085 0.000 1.149 229 Y CB -0.350 38.159 38.460 0.082 0.000 0.976 229 Y HN 0.636 nan 8.280 nan 0.000 0.505 230 L N 0.353 121.562 121.223 -0.024 0.000 2.083 230 L HA -0.218 4.129 4.340 0.010 0.000 0.209 230 L C 2.406 179.225 176.870 -0.085 0.000 1.083 230 L CA 1.609 56.370 54.840 -0.131 0.000 0.752 230 L CB -1.006 41.064 42.059 0.018 0.000 0.899 230 L HN 0.373 nan 8.230 nan 0.000 0.433 231 I N -1.197 119.406 120.570 0.054 0.000 2.439 231 I HA -0.236 3.940 4.170 0.010 0.000 0.251 231 I C 2.433 178.602 176.117 0.088 0.000 1.139 231 I CA 0.803 62.199 61.300 0.160 0.000 1.438 231 I CB -0.095 38.085 38.000 0.300 0.000 1.085 231 I HN 0.404 nan 8.210 nan 0.000 0.427 232 E N 1.912 122.130 120.200 0.030 0.000 2.017 232 E HA -0.256 4.101 4.350 0.010 0.000 0.193 232 E C 2.344 178.900 176.600 -0.072 0.000 0.997 232 E CA 1.932 58.340 56.400 0.013 0.000 0.804 232 E CB -0.163 29.565 29.700 0.046 0.000 0.757 232 E HN 0.597 nan 8.360 nan 0.000 0.448 233 I N -0.708 119.726 120.570 -0.227 0.000 2.454 233 I HA -0.174 4.002 4.170 0.010 0.000 0.254 233 I C 2.073 178.047 176.117 -0.238 0.000 1.156 233 I CA 1.550 62.692 61.300 -0.265 0.000 1.433 233 I CB -0.485 37.243 38.000 -0.454 0.000 1.082 233 I HN -0.022 nan 8.210 nan 0.000 0.432 234 T N 1.524 115.928 114.554 -0.251 0.000 2.777 234 T HA -0.023 4.333 4.350 0.010 0.000 0.266 234 T C 2.174 176.753 174.700 -0.200 0.000 1.040 234 T CA 1.655 63.539 62.100 -0.358 0.000 1.141 234 T CB -0.345 68.214 68.868 -0.516 0.000 0.868 234 T HN 0.607 nan 8.240 nan 0.000 0.444 235 A N 1.503 124.301 122.820 -0.036 0.000 1.933 235 A HA -0.164 4.163 4.320 0.010 0.000 0.218 235 A C 2.112 179.847 177.584 0.251 0.000 1.175 235 A CA 2.025 54.134 52.037 0.121 0.000 0.628 235 A CB -0.759 18.269 19.000 0.047 0.000 0.814 235 A HN 0.460 nan 8.150 nan 0.000 0.444 236 D N -0.030 120.421 120.400 0.085 0.000 2.077 236 D HA -0.131 4.516 4.640 0.010 0.000 0.193 236 D C 1.727 178.000 176.300 -0.044 0.000 0.989 236 D CA 1.503 55.525 54.000 0.037 0.000 0.831 236 D CB -0.334 40.453 40.800 -0.022 0.000 0.979 236 D HN 0.406 nan 8.370 nan 0.000 0.449 237 I N -0.293 120.173 120.570 -0.173 0.000 2.181 237 I HA -0.323 3.853 4.170 0.010 0.000 0.247 237 I C 1.906 177.826 176.117 -0.327 0.000 1.081 237 I CA 1.077 62.188 61.300 -0.314 0.000 1.340 237 I CB -0.365 37.332 38.000 -0.505 0.000 1.036 237 I HN 0.041 nan 8.210 nan 0.000 0.417 238 F N 0.257 120.122 119.950 -0.141 0.000 2.771 238 F HA -0.128 4.406 4.527 0.011 0.000 0.299 238 F C 2.441 178.197 175.800 -0.074 0.000 1.177 238 F CA 1.120 59.056 58.000 -0.108 0.000 1.450 238 F CB -0.378 38.569 39.000 -0.089 0.000 1.114 238 F HN 0.227 nan 8.300 nan 0.000 0.587 239 T N -3.835 110.735 114.554 0.026 0.000 3.023 239 T HA 0.064 4.420 4.350 0.010 0.000 0.249 239 T C 0.854 175.513 174.700 -0.068 0.000 1.050 239 T CA -0.276 61.774 62.100 -0.082 0.000 1.088 239 T CB -0.007 68.743 68.868 -0.195 0.000 0.946 239 T HN -0.239 nan 8.240 nan 0.000 0.480 240 K N 1.911 122.269 120.400 -0.070 0.000 2.436 240 K HA 0.294 4.621 4.320 0.010 0.000 0.282 240 K C -0.497 176.072 176.600 -0.051 0.000 1.044 240 K CA 0.015 56.262 56.287 -0.067 0.000 1.028 240 K CB 0.323 32.772 32.500 -0.084 0.000 0.919 240 K HN 0.361 nan 8.250 nan 0.000 0.474 241 I N 1.812 122.358 120.570 -0.040 0.000 2.392 241 I HA 0.024 4.200 4.170 0.010 0.000 0.295 241 I C 0.307 176.408 176.117 -0.027 0.000 0.985 241 I CA -0.534 60.749 61.300 -0.028 0.000 1.221 241 I CB 1.397 39.384 38.000 -0.023 0.000 1.366 241 I HN 0.443 nan 8.210 nan 0.000 0.467 242 D N 4.473 124.860 120.400 -0.022 0.000 2.317 242 D HA 0.046 4.693 4.640 0.010 0.000 0.252 242 D C 1.242 177.534 176.300 -0.014 0.000 1.174 242 D CA -0.202 53.786 54.000 -0.020 0.000 0.866 242 D CB 0.965 41.755 40.800 -0.017 0.000 1.127 242 D HN 0.531 nan 8.370 nan 0.000 0.467 243 E N 4.490 124.681 120.200 -0.015 0.000 2.058 243 E HA -0.292 4.064 4.350 0.010 0.000 0.194 243 E C 0.984 177.579 176.600 -0.009 0.000 0.997 243 E CA 1.438 57.831 56.400 -0.012 0.000 0.801 243 E CB -0.522 29.171 29.700 -0.012 0.000 0.746 243 E HN 0.829 nan 8.360 nan 0.000 0.450 244 E N 0.774 120.969 120.200 -0.008 0.000 2.494 244 E HA -0.001 4.355 4.350 0.010 0.000 0.193 244 E C 0.726 177.323 176.600 -0.004 0.000 1.074 244 E CA 1.129 57.525 56.400 -0.006 0.000 0.867 244 E CB -0.118 29.579 29.700 -0.006 0.000 0.924 244 E HN 0.443 nan 8.360 nan 0.000 0.502 245 T N -4.905 109.647 114.554 -0.004 0.000 2.992 245 T HA 0.312 4.668 4.350 0.010 0.000 0.255 245 T C 1.521 176.221 174.700 -0.001 0.000 0.938 245 T CA 0.172 62.271 62.100 -0.001 0.000 0.895 245 T CB 0.538 69.406 68.868 0.000 0.000 1.221 245 T HN 0.271 nan 8.240 nan 0.000 0.512 246 G N 2.311 111.109 108.800 -0.003 0.000 2.179 246 G HA2 -0.228 3.738 3.960 0.010 0.000 0.257 246 G HA3 -0.228 3.738 3.960 0.010 0.000 0.257 246 G C -0.086 174.814 174.900 -0.000 0.000 1.010 246 G CA 0.250 45.348 45.100 -0.003 0.000 0.736 246 G HN 0.591 nan 8.290 nan 0.000 0.513 247 K N 0.181 120.582 120.400 0.001 0.000 2.118 247 K HA 0.484 4.811 4.320 0.010 0.000 0.254 247 K C -2.519 174.083 176.600 0.003 0.000 0.961 247 K CA -2.313 53.978 56.287 0.006 0.000 0.876 247 K CB 1.392 33.898 32.500 0.010 0.000 1.077 247 K HN -0.053 nan 8.250 nan 0.000 0.440 248 P HA -0.037 nan 4.420 nan 0.000 0.263 248 P C 0.863 178.157 177.300 -0.009 0.000 1.195 248 P CA -0.203 62.904 63.100 0.012 0.000 0.762 248 P CB 0.416 32.148 31.700 0.054 0.000 0.799 249 L N 6.128 127.328 121.223 -0.038 0.000 2.081 249 L HA -0.168 4.179 4.340 0.010 0.000 0.212 249 L C 2.046 178.875 176.870 -0.068 0.000 1.080 249 L CA 1.824 56.632 54.840 -0.054 0.000 0.754 249 L CB -1.098 40.918 42.059 -0.072 0.000 0.893 249 L HN 0.202 nan 8.230 nan 0.000 0.433 250 V N -0.291 119.559 119.914 -0.106 0.000 2.490 250 V HA -0.251 3.876 4.120 0.010 0.000 0.250 250 V C 1.762 177.845 176.094 -0.020 0.000 1.061 250 V CA 2.160 64.375 62.300 -0.142 0.000 1.064 250 V CB -0.550 31.063 31.823 -0.350 0.000 0.670 250 V HN 0.518 nan 8.190 nan 0.000 0.461 251 D N -0.880 119.539 120.400 0.031 0.000 2.378 251 D HA -0.008 4.638 4.640 0.010 0.000 0.227 251 D C 1.568 177.895 176.300 0.045 0.000 1.012 251 D CA 0.733 54.776 54.000 0.072 0.000 0.905 251 D CB 0.695 41.542 40.800 0.077 0.000 0.895 251 D HN 0.426 nan 8.370 nan 0.000 0.532 252 V N 0.362 120.286 119.914 0.017 0.000 3.612 252 V HA 0.125 4.252 4.120 0.010 0.000 0.268 252 V C 0.926 177.021 176.094 0.001 0.000 1.365 252 V CA -0.076 62.230 62.300 0.009 0.000 1.044 252 V CB 0.952 32.774 31.823 -0.002 0.000 0.820 252 V HN 0.055 nan 8.190 nan 0.000 0.444 253 I N 1.432 121.996 120.570 -0.010 0.000 2.588 253 I HA 0.096 4.272 4.170 0.010 0.000 0.283 253 I C 0.140 176.258 176.117 0.002 0.000 1.119 253 I CA 0.086 61.376 61.300 -0.018 0.000 1.419 253 I CB 0.776 38.748 38.000 -0.047 0.000 1.394 253 I HN 0.097 nan 8.210 nan 0.000 0.562 254 L N 6.920 128.142 121.223 -0.000 0.000 2.462 254 L HA 0.030 4.376 4.340 0.010 0.000 0.272 254 L C 0.539 177.414 176.870 0.008 0.000 1.166 254 L CA -0.201 54.645 54.840 0.009 0.000 0.880 254 L CB 0.489 42.550 42.059 0.003 0.000 1.142 254 L HN 0.683 nan 8.230 nan 0.000 0.473 255 D N 5.086 125.500 120.400 0.022 0.000 2.885 255 D HA -0.012 4.634 4.640 0.010 0.000 0.234 255 D C -0.332 175.970 176.300 0.003 0.000 1.129 255 D CA 0.030 54.041 54.000 0.018 0.000 0.991 255 D CB -0.147 40.675 40.800 0.038 0.000 1.137 255 D HN 0.343 nan 8.370 nan 0.000 0.459 256 K N 0.655 121.053 120.400 -0.004 0.000 2.521 256 K HA 0.482 4.809 4.320 0.010 0.000 0.248 256 K C -0.704 175.887 176.600 -0.016 0.000 0.978 256 K CA -0.734 55.551 56.287 -0.003 0.000 0.947 256 K CB 1.922 34.424 32.500 0.004 0.000 1.165 256 K HN 0.223 nan 8.250 nan 0.000 0.445 257 A N 2.484 125.288 122.820 -0.026 0.000 2.396 257 A HA 0.425 4.751 4.320 0.010 0.000 0.279 257 A C 0.598 178.160 177.584 -0.036 0.000 1.165 257 A CA -0.192 51.811 52.037 -0.057 0.000 0.824 257 A CB 0.227 19.168 19.000 -0.098 0.000 1.100 257 A HN 0.761 nan 8.150 nan 0.000 0.516 258 G N 1.553 110.326 108.800 -0.044 0.000 2.572 258 G HA2 0.520 4.486 3.960 0.010 0.000 0.261 258 G HA3 0.520 4.486 3.960 0.010 0.000 0.261 258 G C -0.241 174.631 174.900 -0.046 0.000 1.197 258 G CA -0.170 44.917 45.100 -0.022 0.000 0.870 258 G HN 1.115 nan 8.290 nan 0.000 0.548 259 Q N -0.841 118.965 119.800 0.010 0.000 2.426 259 Q HA 0.518 4.865 4.340 0.010 0.000 0.278 259 Q C -1.090 174.940 176.000 0.051 0.000 1.007 259 Q CA -1.140 54.683 55.803 0.033 0.000 0.850 259 Q CB 1.712 30.517 28.738 0.111 0.000 1.427 259 Q HN 0.310 nan 8.270 nan 0.000 0.391 260 K N 0.428 120.852 120.400 0.040 0.000 2.276 260 K HA 0.270 4.596 4.320 0.010 0.000 0.259 260 K C 1.291 177.840 176.600 -0.085 0.000 1.001 260 K CA 0.986 57.252 56.287 -0.036 0.000 0.927 260 K CB 0.461 32.914 32.500 -0.078 0.000 0.969 260 K HN 0.809 nan 8.250 nan 0.000 0.490 261 G N 0.185 108.905 108.800 -0.133 0.000 2.535 261 G HA2 -0.214 3.753 3.960 0.010 0.000 0.218 261 G HA3 -0.214 3.753 3.960 0.010 0.000 0.218 261 G C 1.069 175.668 174.900 -0.503 0.000 1.122 261 G CA 1.303 46.298 45.100 -0.174 0.000 0.769 261 G HN 0.779 nan 8.290 nan 0.000 0.549 262 T N -2.343 111.757 114.554 -0.756 0.000 3.043 262 T HA 0.158 4.515 4.350 0.010 0.000 0.263 262 T C 2.413 176.523 174.700 -0.984 0.000 1.094 262 T CA 1.082 62.261 62.100 -1.534 0.000 1.127 262 T CB -0.028 68.116 68.868 -1.205 0.000 0.905 262 T HN 0.145 nan 8.240 nan 0.000 0.490 263 G N 3.033 111.502 108.800 -0.552 0.000 2.469 263 G HA2 -0.294 3.672 3.960 0.010 0.000 0.220 263 G HA3 -0.294 3.672 3.960 0.010 0.000 0.220 263 G C 1.565 176.153 174.900 -0.521 0.000 1.136 263 G CA 1.091 45.818 45.100 -0.621 0.000 0.759 263 G HN 0.754 nan 8.290 nan 0.000 0.562 264 K N -1.038 119.207 120.400 -0.258 0.000 2.432 264 K HA -0.012 4.314 4.320 0.010 0.000 0.196 264 K C 1.941 178.572 176.600 0.051 0.000 1.038 264 K CA 0.435 56.675 56.287 -0.077 0.000 0.986 264 K CB -0.155 32.410 32.500 0.109 0.000 0.782 264 K HN 0.322 nan 8.250 nan 0.000 0.485 265 W N 2.781 124.006 121.300 -0.125 0.000 2.358 265 W HA -0.050 4.617 4.660 0.012 0.000 0.303 265 W C 2.085 178.567 176.519 -0.063 0.000 1.208 265 W CA 1.140 58.451 57.345 -0.056 0.000 1.274 265 W CB -1.257 28.207 29.460 0.006 0.000 1.138 265 W HN 0.116 nan 8.180 nan 0.000 0.515 266 T N 0.106 114.704 114.554 0.072 0.000 2.708 266 T HA -0.182 4.174 4.350 0.010 0.000 0.266 266 T C 2.056 176.739 174.700 -0.028 0.000 1.037 266 T CA 2.244 64.315 62.100 -0.048 0.000 1.146 266 T CB -0.625 68.149 68.868 -0.156 0.000 0.865 266 T HN -0.013 nan 8.240 nan 0.000 0.435 267 S N 1.432 117.094 115.700 -0.064 0.000 2.359 267 S HA -0.179 4.297 4.470 0.010 0.000 0.224 267 S C 2.252 176.858 174.600 0.011 0.000 1.035 267 S CA 1.220 59.381 58.200 -0.065 0.000 1.018 267 S CB -0.415 62.687 63.200 -0.162 0.000 0.876 267 S HN 0.554 nan 8.310 nan 0.000 0.448 268 Q N 0.935 120.770 119.800 0.058 0.000 2.096 268 Q HA -0.139 4.208 4.340 0.010 0.000 0.204 268 Q C 2.254 178.327 176.000 0.121 0.000 0.982 268 Q CA 1.169 57.029 55.803 0.096 0.000 0.850 268 Q CB -0.304 28.504 28.738 0.117 0.000 0.901 268 Q HN 0.545 nan 8.270 nan 0.000 0.422 269 N N 0.368 119.160 118.700 0.152 0.000 2.188 269 N HA -0.132 4.614 4.740 0.010 0.000 0.184 269 N C 1.741 177.353 175.510 0.169 0.000 1.018 269 N CA 1.096 54.271 53.050 0.209 0.000 0.858 269 N CB 0.046 38.683 38.487 0.251 0.000 0.989 269 N HN 0.189 nan 8.380 nan 0.000 0.426 270 A N 1.638 124.524 122.820 0.110 0.000 1.908 270 A HA -0.127 4.199 4.320 0.010 0.000 0.218 270 A C 2.171 179.806 177.584 0.085 0.000 1.181 270 A CA 0.924 53.013 52.037 0.086 0.000 0.627 270 A CB -0.638 18.385 19.000 0.040 0.000 0.818 270 A HN 0.282 nan 8.150 nan 0.000 0.445 271 L N 0.265 121.538 121.223 0.082 0.000 2.012 271 L HA -0.178 4.168 4.340 0.010 0.000 0.210 271 L C 1.966 178.889 176.870 0.088 0.000 1.073 271 L CA 2.075 56.964 54.840 0.082 0.000 0.748 271 L CB -1.485 40.624 42.059 0.083 0.000 0.891 271 L HN 0.372 nan 8.230 nan 0.000 0.431 272 D N -0.649 119.816 120.400 0.109 0.000 2.149 272 D HA -0.174 4.473 4.640 0.010 0.000 0.198 272 D C 2.291 178.648 176.300 0.096 0.000 0.990 272 D CA 1.085 55.154 54.000 0.115 0.000 0.839 272 D CB 0.056 40.959 40.800 0.172 0.000 0.948 272 D HN 0.295 nan 8.370 nan 0.000 0.460 273 L N -0.898 120.385 121.223 0.099 0.000 2.529 273 L HA 0.170 4.516 4.340 0.010 0.000 0.223 273 L C 1.279 178.176 176.870 0.046 0.000 1.113 273 L CA 0.353 55.231 54.840 0.063 0.000 0.861 273 L CB 0.099 42.206 42.059 0.079 0.000 1.012 273 L HN 0.094 nan 8.230 nan 0.000 0.461 274 G N 1.388 110.222 108.800 0.058 0.000 2.198 274 G HA2 -0.240 3.727 3.960 0.010 0.000 0.257 274 G HA3 -0.240 3.727 3.960 0.010 0.000 0.257 274 G C 0.121 175.059 174.900 0.064 0.000 1.042 274 G CA 0.334 45.467 45.100 0.055 0.000 0.791 274 G HN 0.280 nan 8.290 nan 0.000 0.502 275 V N -2.052 117.904 119.914 0.070 0.000 2.483 275 V HA 0.860 4.987 4.120 0.010 0.000 0.295 275 V C -2.062 174.080 176.094 0.081 0.000 1.035 275 V CA -2.734 59.612 62.300 0.078 0.000 0.896 275 V CB 1.787 33.652 31.823 0.071 0.000 0.986 275 V HN 0.055 nan 8.190 nan 0.000 0.447 276 P HA 0.340 nan 4.420 nan 0.000 0.269 276 P C -0.584 176.744 177.300 0.046 0.000 1.252 276 P CA 0.151 63.325 63.100 0.124 0.000 0.780 276 P CB 0.698 32.548 31.700 0.250 0.000 0.829 277 L N 7.243 128.468 121.223 0.004 0.000 2.960 277 L HA 0.335 4.681 4.340 0.010 0.000 0.274 277 L C -1.642 175.178 176.870 -0.082 0.000 1.327 277 L CA -1.663 53.135 54.840 -0.070 0.000 0.860 277 L CB 0.801 42.823 42.059 -0.061 0.000 1.239 277 L HN 0.189 nan 8.230 nan 0.000 0.551 278 P HA -0.172 nan 4.420 nan 0.000 0.215 278 P C 1.735 179.001 177.300 -0.057 0.000 1.157 278 P CA 1.634 64.719 63.100 -0.025 0.000 0.868 278 P CB 0.477 32.194 31.700 0.028 0.000 0.788 279 I N -0.608 119.899 120.570 -0.105 0.000 2.142 279 I HA -0.230 3.946 4.170 0.010 0.000 0.240 279 I C 2.706 178.766 176.117 -0.095 0.000 1.078 279 I CA 1.448 62.696 61.300 -0.087 0.000 1.343 279 I CB -0.721 37.216 38.000 -0.105 0.000 1.046 279 I HN -0.203 nan 8.210 nan 0.000 0.405 280 I N 0.208 120.701 120.570 -0.127 0.000 2.226 280 I HA -0.282 3.894 4.170 0.010 0.000 0.245 280 I C 2.479 178.487 176.117 -0.181 0.000 1.100 280 I CA 1.606 62.821 61.300 -0.142 0.000 1.374 280 I CB -0.578 37.320 38.000 -0.170 0.000 1.057 280 I HN 0.280 nan 8.210 nan 0.000 0.413 281 T N -0.163 114.268 114.554 -0.205 0.000 2.777 281 T HA -0.121 4.235 4.350 0.010 0.000 0.266 281 T C 1.798 176.273 174.700 -0.376 0.000 1.040 281 T CA 0.947 62.837 62.100 -0.351 0.000 1.141 281 T CB -0.182 68.516 68.868 -0.283 0.000 0.868 281 T HN 0.276 nan 8.240 nan 0.000 0.444 282 E N 1.467 121.599 120.200 -0.113 0.000 2.118 282 E HA -0.090 4.266 4.350 0.010 0.000 0.195 282 E C 2.530 179.113 176.600 -0.028 0.000 0.992 282 E CA 1.018 57.435 56.400 0.029 0.000 0.804 282 E CB -0.332 29.398 29.700 0.049 0.000 0.741 282 E HN 0.425 nan 8.360 nan 0.000 0.458 283 S N 0.372 116.018 115.700 -0.090 0.000 2.387 283 S HA -0.081 4.395 4.470 0.010 0.000 0.226 283 S C 2.298 176.812 174.600 -0.144 0.000 1.026 283 S CA 0.864 59.013 58.200 -0.085 0.000 0.972 283 S CB -0.144 63.027 63.200 -0.048 0.000 0.814 283 S HN 0.052 nan 8.310 nan 0.000 0.477 284 V N 1.442 121.211 119.914 -0.242 0.000 2.261 284 V HA -0.151 3.975 4.120 0.010 0.000 0.246 284 V C 2.033 177.700 176.094 -0.713 0.000 1.047 284 V CA 1.657 63.681 62.300 -0.459 0.000 1.015 284 V CB -0.885 30.606 31.823 -0.554 0.000 0.642 284 V HN 0.362 nan 8.190 nan 0.000 0.446 285 F N 0.989 120.689 119.950 -0.418 0.000 2.171 285 F HA -0.104 4.430 4.527 0.011 0.000 0.300 285 F C 2.442 178.154 175.800 -0.147 0.000 1.090 285 F CA 0.886 58.740 58.000 -0.244 0.000 1.293 285 F CB -1.381 37.601 39.000 -0.029 0.000 1.013 285 F HN 0.115 nan 8.300 nan 0.000 0.486 286 A N -0.033 122.809 122.820 0.037 0.000 1.930 286 A HA -0.168 4.158 4.320 0.010 0.000 0.217 286 A C 2.406 179.969 177.584 -0.036 0.000 1.175 286 A CA 1.242 53.279 52.037 0.000 0.000 0.627 286 A CB -0.568 18.412 19.000 -0.032 0.000 0.815 286 A HN 0.278 nan 8.150 nan 0.000 0.443 287 R N -1.363 119.067 120.500 -0.117 0.000 2.092 287 R HA -0.052 4.294 4.340 0.010 0.000 0.231 287 R C 1.901 178.249 176.300 0.081 0.000 1.119 287 R CA 1.516 57.562 56.100 -0.091 0.000 0.970 287 R CB -0.467 29.721 30.300 -0.185 0.000 0.864 287 R HN 0.685 nan 8.270 nan 0.000 0.440 288 F N 0.721 120.715 119.950 0.073 0.000 2.102 288 F HA -0.205 4.328 4.527 0.010 0.000 0.298 288 F C 2.464 178.287 175.800 0.039 0.000 1.105 288 F CA 0.419 58.465 58.000 0.075 0.000 1.239 288 F CB -0.206 38.881 39.000 0.144 0.000 0.991 288 F HN 0.012 nan 8.300 nan 0.000 0.474 289 L N 0.239 121.594 121.223 0.220 0.000 2.046 289 L HA -0.248 4.098 4.340 0.010 0.000 0.208 289 L C 2.795 179.700 176.870 0.058 0.000 1.077 289 L CA 1.678 56.580 54.840 0.103 0.000 0.747 289 L CB -0.450 41.645 42.059 0.059 0.000 0.896 289 L HN 0.237 nan 8.230 nan 0.000 0.432 290 S N -0.363 115.363 115.700 0.042 0.000 2.368 290 S HA -0.172 4.304 4.470 0.010 0.000 0.225 290 S C 2.099 176.716 174.600 0.029 0.000 1.030 290 S CA 0.843 59.050 58.200 0.012 0.000 0.999 290 S CB -0.511 62.679 63.200 -0.017 0.000 0.844 290 S HN 0.404 nan 8.310 nan 0.000 0.459 291 A N 1.484 124.340 122.820 0.060 0.000 2.076 291 A HA 0.196 4.522 4.320 0.010 0.000 0.220 291 A C 1.846 179.453 177.584 0.038 0.000 1.160 291 A CA 1.172 53.242 52.037 0.056 0.000 0.653 291 A CB -0.809 18.245 19.000 0.091 0.000 0.801 291 A HN 0.641 nan 8.150 nan 0.000 0.455 292 M N -0.021 119.603 119.600 0.041 0.000 3.607 292 M HA 0.090 4.576 4.480 0.010 0.000 0.206 292 M C 1.278 177.588 176.300 0.016 0.000 1.314 292 M CA -0.118 55.196 55.300 0.024 0.000 1.526 292 M CB 0.271 32.885 32.600 0.024 0.000 1.101 292 M HN 0.248 nan 8.290 nan 0.000 0.539 293 K N 1.142 121.551 120.400 0.015 0.000 2.032 293 K HA -0.178 4.148 4.320 0.010 0.000 0.209 293 K C 1.055 177.662 176.600 0.012 0.000 1.048 293 K CA 2.004 58.299 56.287 0.014 0.000 0.927 293 K CB 0.044 32.552 32.500 0.014 0.000 0.712 293 K HN 0.310 nan 8.250 nan 0.000 0.441 294 D N 0.555 120.960 120.400 0.009 0.000 2.117 294 D HA -0.134 4.512 4.640 0.010 0.000 0.197 294 D C 1.744 178.048 176.300 0.006 0.000 0.987 294 D CA 1.202 55.206 54.000 0.007 0.000 0.829 294 D CB -0.133 40.669 40.800 0.004 0.000 0.961 294 D HN 0.426 nan 8.370 nan 0.000 0.460 295 E N 0.329 120.532 120.200 0.004 0.000 2.110 295 E HA -0.146 4.210 4.350 0.010 0.000 0.193 295 E C 2.190 178.793 176.600 0.005 0.000 0.988 295 E CA 0.664 57.065 56.400 0.003 0.000 0.804 295 E CB 0.024 29.724 29.700 0.000 0.000 0.745 295 E HN 0.284 nan 8.360 nan 0.000 0.458 296 R N 0.438 120.943 120.500 0.008 0.000 2.073 296 R HA -0.072 4.275 4.340 0.010 0.000 0.229 296 R C 2.709 179.017 176.300 0.013 0.000 1.120 296 R CA 1.083 57.189 56.100 0.010 0.000 0.967 296 R CB -0.517 29.789 30.300 0.011 0.000 0.862 296 R HN 0.130 nan 8.270 nan 0.000 0.436 297 V N 2.173 122.096 119.914 0.015 0.000 2.295 297 V HA -0.264 3.862 4.120 0.010 0.000 0.246 297 V C 2.433 178.534 176.094 0.012 0.000 1.049 297 V CA 2.111 64.421 62.300 0.016 0.000 1.024 297 V CB -0.442 31.392 31.823 0.018 0.000 0.648 297 V HN 0.279 nan 8.190 nan 0.000 0.447 298 K N 1.417 121.823 120.400 0.009 0.000 2.020 298 K HA -0.187 4.140 4.320 0.010 0.000 0.212 298 K C 2.165 178.769 176.600 0.005 0.000 1.050 298 K CA 2.556 58.846 56.287 0.006 0.000 0.929 298 K CB -1.097 31.405 32.500 0.003 0.000 0.714 298 K HN 0.609 nan 8.250 nan 0.000 0.443 299 A N 1.456 124.279 122.820 0.005 0.000 1.978 299 A HA -0.152 4.175 4.320 0.010 0.000 0.220 299 A C 2.274 179.861 177.584 0.006 0.000 1.170 299 A CA 2.341 54.380 52.037 0.004 0.000 0.636 299 A CB -0.758 18.244 19.000 0.002 0.000 0.810 299 A HN 0.734 nan 8.150 nan 0.000 0.448 300 S N -0.040 115.666 115.700 0.009 0.000 2.423 300 S HA -0.136 4.340 4.470 0.010 0.000 0.231 300 S C 1.645 176.251 174.600 0.009 0.000 1.014 300 S CA 1.373 59.580 58.200 0.011 0.000 0.965 300 S CB -0.297 62.913 63.200 0.018 0.000 0.785 300 S HN 0.658 nan 8.310 nan 0.000 0.495 301 K N 0.899 121.304 120.400 0.008 0.000 2.305 301 K HA 0.110 4.436 4.320 0.010 0.000 0.199 301 K C 1.919 178.522 176.600 0.005 0.000 1.047 301 K CA 1.140 57.431 56.287 0.007 0.000 0.976 301 K CB -0.052 32.452 32.500 0.007 0.000 0.765 301 K HN 0.533 nan 8.250 nan 0.000 0.474 302 V N -2.165 117.751 119.914 0.004 0.000 3.570 302 V HA 0.236 4.362 4.120 0.010 0.000 0.257 302 V C 0.555 176.649 176.094 0.001 0.000 1.272 302 V CA -0.276 62.026 62.300 0.002 0.000 1.079 302 V CB -0.167 31.657 31.823 0.001 0.000 0.829 302 V HN -0.020 nan 8.190 nan 0.000 0.454 303 L N 2.347 123.571 121.223 0.002 0.000 2.289 303 L HA 0.793 5.139 4.340 0.010 0.000 0.285 303 L C 0.543 177.413 176.870 0.001 0.000 1.049 303 L CA -0.318 54.523 54.840 0.001 0.000 0.804 303 L CB 1.348 43.408 42.059 0.001 0.000 1.195 303 L HN 0.247 nan 8.230 nan 0.000 0.428 304 A N 2.461 125.281 122.820 0.001 0.000 2.409 304 A HA 0.595 4.921 4.320 0.010 0.000 0.262 304 A C 0.496 178.080 177.584 0.001 0.000 1.113 304 A CA 0.039 52.076 52.037 0.001 0.000 0.790 304 A CB 0.496 19.497 19.000 0.001 0.000 1.046 304 A HN 0.820 nan 8.150 nan 0.000 0.496 305 G N 1.718 110.518 108.800 -0.001 0.000 2.537 305 G HA2 0.633 4.599 3.960 0.010 0.000 0.297 305 G HA3 0.633 4.599 3.960 0.010 0.000 0.297 305 G C -2.006 172.894 174.900 -0.000 0.000 1.310 305 G CA -1.051 44.048 45.100 -0.002 0.000 1.027 305 G HN 0.698 nan 8.290 nan 0.000 0.505 306 P HA 0.462 nan 4.420 nan 0.000 0.276 306 P C -0.725 176.576 177.300 0.002 0.000 1.261 306 P CA -0.289 62.813 63.100 0.004 0.000 0.800 306 P CB 1.130 32.835 31.700 0.008 0.000 1.066 307 A N 1.137 123.959 122.820 0.003 0.000 2.310 307 A HA 0.486 4.813 4.320 0.010 0.000 0.300 307 A C 0.210 177.796 177.584 0.004 0.000 1.269 307 A CA -0.495 51.543 52.037 0.002 0.000 0.909 307 A CB -0.542 18.459 19.000 0.002 0.000 1.144 307 A HN 0.402 nan 8.150 nan 0.000 0.540 308 V N 1.202 121.118 119.914 0.003 0.000 2.409 308 V HA 0.512 4.638 4.120 0.010 0.000 0.291 308 V C -0.200 175.898 176.094 0.006 0.000 1.020 308 V CA -1.065 61.240 62.300 0.007 0.000 0.848 308 V CB 0.977 32.804 31.823 0.007 0.000 0.990 308 V HN 0.764 nan 8.190 nan 0.000 0.430 309 K N 4.275 124.678 120.400 0.005 0.000 2.202 309 K HA 0.452 4.779 4.320 0.010 0.000 0.264 309 K C -2.388 174.216 176.600 0.007 0.000 1.010 309 K CA -1.404 54.882 56.287 -0.002 0.000 0.940 309 K CB 0.567 33.058 32.500 -0.014 0.000 0.983 309 K HN 0.530 nan 8.250 nan 0.000 0.475 310 P HA -0.079 nan 4.420 nan 0.000 0.268 310 P C -0.616 176.701 177.300 0.028 0.000 1.208 310 P CA -0.060 63.051 63.100 0.018 0.000 0.777 310 P CB 0.277 31.978 31.700 0.002 0.000 0.875 311 F N 2.481 122.370 119.950 -0.101 0.000 2.538 311 F HA 0.033 4.566 4.527 0.011 0.000 0.371 311 F C 1.481 177.217 175.800 -0.107 0.000 1.087 311 F CA 0.313 58.231 58.000 -0.136 0.000 1.250 311 F CB 0.638 39.500 39.000 -0.230 0.000 1.110 311 F HN 0.469 nan 8.300 nan 0.000 0.570 312 E N 3.304 122.987 120.200 -0.863 0.000 2.490 312 E HA 0.257 4.614 4.350 0.010 0.000 0.209 312 E C 0.930 177.122 176.600 -0.680 0.000 0.971 312 E CA -0.022 56.024 56.400 -0.590 0.000 0.988 312 E CB 0.234 29.735 29.700 -0.330 0.000 1.029 312 E HN 0.678 nan 8.360 nan 0.000 0.496 313 G N 1.290 109.355 108.800 -1.225 0.000 2.621 313 G HA2 0.019 3.985 3.960 0.010 0.000 0.271 313 G HA3 0.019 3.985 3.960 0.010 0.000 0.271 313 G C -0.631 174.170 174.900 -0.165 0.000 1.236 313 G CA -0.307 44.443 45.100 -0.583 0.000 0.958 313 G HN 0.122 nan 8.290 nan 0.000 0.512 314 D N -1.139 119.268 120.400 0.010 0.000 2.472 314 D HA -0.031 4.615 4.640 0.010 0.000 0.248 314 D C 1.523 178.013 176.300 0.317 0.000 1.174 314 D CA 0.033 54.109 54.000 0.127 0.000 0.883 314 D CB 0.704 41.560 40.800 0.093 0.000 1.149 314 D HN 0.414 nan 8.370 nan 0.000 0.488 315 R N 3.388 124.042 120.500 0.257 0.000 2.119 315 R HA -0.033 4.313 4.340 0.010 0.000 0.222 315 R C 1.707 178.150 176.300 0.238 0.000 1.088 315 R CA 1.094 57.363 56.100 0.282 0.000 0.984 315 R CB -0.044 30.361 30.300 0.175 0.000 0.884 315 R HN 0.505 nan 8.270 nan 0.000 0.447 316 A N -0.078 122.851 122.820 0.181 0.000 1.929 316 A HA -0.189 4.137 4.320 0.010 0.000 0.216 316 A C 1.896 179.571 177.584 0.152 0.000 1.176 316 A CA 1.601 53.718 52.037 0.133 0.000 0.628 316 A CB -0.773 nan 19.000 nan 0.000 0.816 316 A HN 0.620 nan 8.150 nan 0.000 0.444 317 H N -1.752 117.386 119.070 0.114 0.000 2.352 317 H HA -0.166 4.397 4.556 0.011 0.000 0.299 317 H C 1.695 177.096 175.328 0.122 0.000 1.097 317 H CA 2.240 58.351 56.048 0.104 0.000 1.311 317 H CB -0.329 29.508 29.762 0.125 0.000 1.377 317 H HN 0.470 nan 8.280 nan 0.000 0.504 318 F N 0.282 120.319 119.950 0.144 0.000 2.146 318 F HA -0.079 4.454 4.527 0.011 0.000 0.298 318 F C 2.097 177.863 175.800 -0.057 0.000 1.096 318 F CA 1.291 59.310 58.000 0.031 0.000 1.275 318 F CB -0.152 38.842 39.000 -0.010 0.000 1.008 318 F HN 0.167 nan 8.300 nan 0.000 0.480 319 I N 0.187 120.782 120.570 0.041 0.000 2.208 319 I HA -0.273 3.903 4.170 0.010 0.000 0.245 319 I C 2.327 178.402 176.117 -0.070 0.000 1.097 319 I CA 1.665 62.966 61.300 0.001 0.000 1.363 319 I CB -0.502 37.539 38.000 0.068 0.000 1.051 319 I HN 0.160 nan 8.210 nan 0.000 0.413 320 E N 1.450 121.564 120.200 -0.142 0.000 2.106 320 E HA -0.161 4.195 4.350 0.010 0.000 0.192 320 E C 2.096 178.443 176.600 -0.422 0.000 0.984 320 E CA 1.549 57.794 56.400 -0.258 0.000 0.806 320 E CB -0.162 29.399 29.700 -0.231 0.000 0.750 320 E HN 0.401 nan 8.360 nan 0.000 0.458 321 A N 0.065 122.600 122.820 -0.476 0.000 1.902 321 A HA -0.138 4.189 4.320 0.010 0.000 0.217 321 A C 2.475 179.769 177.584 -0.484 0.000 1.181 321 A CA 1.676 53.418 52.037 -0.492 0.000 0.623 321 A CB -0.745 17.977 19.000 -0.463 0.000 0.818 321 A HN 0.194 nan 8.150 nan 0.000 0.443 322 V N -0.025 119.566 119.914 -0.537 0.000 2.295 322 V HA -0.248 3.878 4.120 0.010 0.000 0.246 322 V C 2.632 178.469 176.094 -0.428 0.000 1.049 322 V CA 2.220 64.270 62.300 -0.417 0.000 1.024 322 V CB -0.827 30.808 31.823 -0.314 0.000 0.648 322 V HN 0.635 nan 8.190 nan 0.000 0.447 323 R N 0.067 120.215 120.500 -0.586 0.000 2.083 323 R HA -0.175 4.171 4.340 0.010 0.000 0.237 323 R C 2.587 178.440 176.300 -0.744 0.000 1.137 323 R CA 1.831 57.267 56.100 -1.106 0.000 0.951 323 R CB -0.185 29.387 30.300 -1.213 0.000 0.851 323 R HN 0.431 nan 8.270 nan 0.000 0.434 324 R N -0.336 119.764 120.500 -0.667 0.000 2.096 324 R HA -0.069 4.277 4.340 0.010 0.000 0.235 324 R C 2.303 178.424 176.300 -0.299 0.000 1.127 324 R CA 1.302 56.985 56.100 -0.695 0.000 0.968 324 R CB -0.284 29.439 30.300 -0.962 0.000 0.861 324 R HN 0.262 nan 8.270 nan 0.000 0.440 325 A N 1.133 123.783 122.820 -0.283 0.000 1.933 325 A HA -0.146 4.180 4.320 0.010 0.000 0.218 325 A C 2.040 179.554 177.584 -0.117 0.000 1.175 325 A CA 1.012 52.953 52.037 -0.159 0.000 0.628 325 A CB -0.361 18.541 19.000 -0.163 0.000 0.814 325 A HN 0.239 nan 8.150 nan 0.000 0.444 326 L N -1.884 119.233 121.223 -0.176 0.000 2.027 326 L HA -0.081 4.265 4.340 0.010 0.000 0.206 326 L C 2.248 179.074 176.870 -0.073 0.000 1.074 326 L CA 2.180 56.944 54.840 -0.127 0.000 0.745 326 L CB -0.997 40.932 42.059 -0.217 0.000 0.898 326 L HN 0.463 nan 8.230 nan 0.000 0.433 327 Y N -0.220 119.954 120.300 -0.209 0.000 2.145 327 Y HA -0.277 4.280 4.550 0.011 0.000 0.286 327 Y C 2.712 178.588 175.900 -0.041 0.000 1.145 327 Y CA 2.378 60.401 58.100 -0.128 0.000 1.148 327 Y CB -0.318 38.128 38.460 -0.024 0.000 0.981 327 Y HN 0.324 nan 8.280 nan 0.000 0.507 328 M N -1.011 118.623 119.600 0.057 0.000 2.080 328 M HA -0.259 4.228 4.480 0.010 0.000 0.260 328 M C 2.242 178.494 176.300 -0.079 0.000 1.068 328 M CA 2.353 57.633 55.300 -0.032 0.000 1.109 328 M CB -0.276 32.335 32.600 0.019 0.000 1.342 328 M HN 0.192 nan 8.290 nan 0.000 0.405 329 S N 0.680 116.346 115.700 -0.056 0.000 2.359 329 S HA -0.181 4.295 4.470 0.010 0.000 0.224 329 S C 1.760 176.330 174.600 -0.050 0.000 1.035 329 S CA 1.692 59.868 58.200 -0.039 0.000 1.018 329 S CB -0.338 62.848 63.200 -0.023 0.000 0.876 329 S HN 0.496 nan 8.310 nan 0.000 0.448 330 K N 0.704 121.044 120.400 -0.100 0.000 2.026 330 K HA -0.023 4.303 4.320 0.010 0.000 0.208 330 K C 2.025 178.603 176.600 -0.038 0.000 1.048 330 K CA 1.270 57.500 56.287 -0.095 0.000 0.929 330 K CB -0.389 31.916 32.500 -0.325 0.000 0.713 330 K HN 0.324 nan 8.250 nan 0.000 0.439 331 I N 0.919 121.380 120.570 -0.181 0.000 2.118 331 I HA -0.417 3.760 4.170 0.010 0.000 0.241 331 I C 2.472 178.575 176.117 -0.025 0.000 1.070 331 I CA 1.189 62.444 61.300 -0.075 0.000 1.327 331 I CB -0.505 37.418 38.000 -0.128 0.000 1.034 331 I HN 0.287 nan 8.210 nan 0.000 0.405 332 C N -0.340 118.948 119.300 -0.019 0.000 2.413 332 C HA -0.180 4.286 4.460 0.010 0.000 0.276 332 C C 3.320 178.230 174.990 -0.132 0.000 1.248 332 C CA 1.467 60.474 59.018 -0.018 0.000 1.742 332 C CB -1.039 26.725 27.740 0.039 0.000 2.017 332 C HN 0.574 nan 8.230 nan 0.000 0.481 333 S N -0.747 114.920 115.700 -0.055 0.000 2.356 333 S HA -0.151 4.325 4.470 0.010 0.000 0.223 333 S C 1.690 176.283 174.600 -0.011 0.000 1.032 333 S CA 1.481 59.638 58.200 -0.073 0.000 1.005 333 S CB -0.411 62.773 63.200 -0.027 0.000 0.867 333 S HN 0.637 nan 8.310 nan 0.000 0.449 334 Y N 1.785 122.096 120.300 0.018 0.000 2.181 334 Y HA 0.031 4.587 4.550 0.010 0.000 0.288 334 Y C 2.720 178.682 175.900 0.104 0.000 1.146 334 Y CA 0.753 58.945 58.100 0.153 0.000 1.164 334 Y CB -0.998 37.591 38.460 0.216 0.000 0.982 334 Y HN 0.357 nan 8.280 nan 0.000 0.515 335 A N 0.005 122.880 122.820 0.093 0.000 1.892 335 A HA -0.323 4.003 4.320 0.010 0.000 0.218 335 A C 2.117 179.713 177.584 0.020 0.000 1.188 335 A CA 2.167 54.203 52.037 -0.000 0.000 0.631 335 A CB -0.865 18.106 19.000 -0.048 0.000 0.822 335 A HN 0.539 nan 8.150 nan 0.000 0.447 336 Q N -0.991 118.752 119.800 -0.095 0.000 2.061 336 Q HA -0.118 4.228 4.340 0.010 0.000 0.204 336 Q C 2.245 178.226 176.000 -0.031 0.000 0.984 336 Q CA 1.507 57.230 55.803 -0.133 0.000 0.846 336 Q CB -0.506 28.031 28.738 -0.335 0.000 0.902 336 Q HN 0.694 nan 8.270 nan 0.000 0.421 337 G N -0.542 108.249 108.800 -0.014 0.000 2.408 337 G HA2 -0.215 3.751 3.960 0.010 0.000 0.217 337 G HA3 -0.215 3.751 3.960 0.010 0.000 0.217 337 G C 1.038 175.944 174.900 0.010 0.000 1.150 337 G CA 0.388 45.472 45.100 -0.026 0.000 0.776 337 G HN 0.234 nan 8.290 nan 0.000 0.542 338 F N 1.498 121.455 119.950 0.012 0.000 2.259 338 F HA 0.142 4.676 4.527 0.011 0.000 0.298 338 F C 2.983 178.733 175.800 -0.084 0.000 1.088 338 F CA 0.699 58.698 58.000 -0.000 0.000 1.358 338 F CB 0.059 39.102 39.000 0.072 0.000 1.040 338 F HN 0.225 nan 8.300 nan 0.000 0.505 339 A N -0.355 122.532 122.820 0.111 0.000 1.933 339 A HA -0.285 4.041 4.320 0.010 0.000 0.218 339 A C 2.128 179.729 177.584 0.029 0.000 1.175 339 A CA 1.885 53.948 52.037 0.044 0.000 0.628 339 A CB -0.896 18.139 19.000 0.058 0.000 0.814 339 A HN 0.471 nan 8.150 nan 0.000 0.444 340 Q N -0.906 118.919 119.800 0.040 0.000 2.084 340 Q HA -0.167 4.179 4.340 0.010 0.000 0.202 340 Q C 2.100 178.155 176.000 0.092 0.000 0.978 340 Q CA 1.825 57.670 55.803 0.070 0.000 0.844 340 Q CB -0.208 28.576 28.738 0.077 0.000 0.898 340 Q HN 0.694 nan 8.270 nan 0.000 0.426 341 M N 0.178 119.819 119.600 0.069 0.000 2.149 341 M HA -0.196 4.290 4.480 0.010 0.000 0.261 341 M C 2.296 178.653 176.300 0.095 0.000 1.064 341 M CA 1.522 56.884 55.300 0.103 0.000 1.102 341 M CB -0.178 32.448 32.600 0.043 0.000 1.369 341 M HN 0.132 nan 8.290 nan 0.000 0.408 342 K N 0.463 120.836 120.400 -0.046 0.000 2.057 342 K HA -0.149 4.177 4.320 0.010 0.000 0.207 342 K C 1.948 178.562 176.600 0.024 0.000 1.049 342 K CA 1.492 57.767 56.287 -0.019 0.000 0.931 342 K CB -0.082 32.337 32.500 -0.134 0.000 0.714 342 K HN 0.284 nan 8.250 nan 0.000 0.440 343 A N 1.081 123.896 122.820 -0.008 0.000 1.877 343 A HA -0.132 4.195 4.320 0.010 0.000 0.216 343 A C 2.318 179.823 177.584 -0.130 0.000 1.186 343 A CA 2.010 54.022 52.037 -0.042 0.000 0.620 343 A CB -0.814 18.181 19.000 -0.009 0.000 0.822 343 A HN 0.483 nan 8.150 nan 0.000 0.443 344 A N -1.076 121.652 122.820 -0.153 0.000 1.969 344 A HA -0.051 4.275 4.320 0.010 0.000 0.218 344 A C 2.448 179.777 177.584 -0.425 0.000 1.169 344 A CA 2.030 53.854 52.037 -0.356 0.000 0.635 344 A CB -0.852 17.717 19.000 -0.718 0.000 0.810 344 A HN 0.546 nan 8.150 nan 0.000 0.445 345 S N -0.417 115.200 115.700 -0.139 0.000 2.356 345 S HA -0.201 4.276 4.470 0.010 0.000 0.223 345 S C 1.895 176.419 174.600 -0.127 0.000 1.032 345 S CA 1.776 59.975 58.200 -0.002 0.000 1.005 345 S CB -0.316 63.010 63.200 0.210 0.000 0.867 345 S HN 0.670 nan 8.310 nan 0.000 0.449 346 E N 0.228 120.358 120.200 -0.115 0.000 2.072 346 E HA -0.160 4.197 4.350 0.010 0.000 0.191 346 E C 2.130 178.576 176.600 -0.257 0.000 0.985 346 E CA 1.304 57.624 56.400 -0.132 0.000 0.801 346 E CB -0.167 29.485 29.700 -0.080 0.000 0.750 346 E HN 0.491 nan 8.360 nan 0.000 0.452 347 E N 0.300 120.252 120.200 -0.412 0.000 2.051 347 E HA -0.180 4.176 4.350 0.010 0.000 0.192 347 E C 1.039 177.141 176.600 -0.831 0.000 0.991 347 E CA 1.464 57.471 56.400 -0.655 0.000 0.799 347 E CB -0.130 29.040 29.700 -0.882 0.000 0.748 347 E HN 0.427 nan 8.360 nan 0.000 0.449 348 Y N -0.372 119.544 120.300 -0.640 0.000 2.458 348 Y HA 0.313 4.869 4.550 0.009 0.000 0.256 348 Y C -0.195 175.341 175.900 -0.607 0.000 1.159 348 Y CA 0.128 57.736 58.100 -0.819 0.000 1.261 348 Y CB -0.109 37.345 38.460 -1.677 0.000 1.119 348 Y HN -0.032 nan 8.280 nan 0.000 0.524 349 N N -1.118 117.414 118.700 -0.279 0.000 2.726 349 N HA -0.211 4.536 4.740 0.010 0.000 0.253 349 N C -0.413 175.176 175.510 0.132 0.000 1.059 349 N CA 0.355 53.374 53.050 -0.051 0.000 0.701 349 N CB -1.255 37.225 38.487 -0.011 0.000 0.899 349 N HN 0.407 nan 8.380 nan 0.000 0.548 350 W N 0.104 121.402 121.300 -0.004 0.000 3.107 350 W HA 0.267 4.932 4.660 0.007 0.000 0.293 350 W C 0.728 177.197 176.519 -0.083 0.000 1.239 350 W CA -0.019 57.296 57.345 -0.050 0.000 1.653 350 W CB -0.616 28.787 29.460 -0.095 0.000 1.068 350 W HN 0.226 nan 8.180 nan 0.000 0.615 351 N N 0.560 119.344 118.700 0.141 0.000 2.686 351 N HA -0.216 4.530 4.740 0.010 0.000 0.261 351 N C -0.608 174.848 175.510 -0.090 0.000 1.001 351 N CA 0.147 53.215 53.050 0.029 0.000 0.764 351 N CB -1.307 37.202 38.487 0.036 0.000 0.898 351 N HN -0.212 nan 8.380 nan 0.000 0.544 352 L N 0.408 121.533 121.223 -0.163 0.000 2.485 352 L HA 0.110 4.457 4.340 0.010 0.000 0.275 352 L C 0.946 177.331 176.870 -0.808 0.000 1.207 352 L CA 0.861 55.428 54.840 -0.454 0.000 0.855 352 L CB 0.450 42.257 42.059 -0.420 0.000 1.114 352 L HN 0.206 nan 8.230 nan 0.000 0.485 353 R N 3.493 123.594 120.500 -0.664 0.000 2.287 353 R HA 0.189 4.536 4.340 0.010 0.000 0.316 353 R C 0.026 175.995 176.300 -0.551 0.000 1.050 353 R CA -0.312 55.452 56.100 -0.560 0.000 0.983 353 R CB 0.468 30.610 30.300 -0.264 0.000 1.140 353 R HN 0.463 nan 8.270 nan 0.000 0.528 354 Y N 0.690 120.814 120.300 -0.294 0.000 2.242 354 Y HA -0.082 4.475 4.550 0.011 0.000 0.291 354 Y C 2.347 178.072 175.900 -0.291 0.000 1.137 354 Y CA 1.408 59.246 58.100 -0.436 0.000 1.181 354 Y CB -0.312 37.485 38.460 -1.104 0.000 0.989 354 Y HN 0.703 nan 8.280 nan 0.000 0.527 355 G N 0.089 108.828 108.800 -0.102 0.000 2.421 355 G HA2 -0.250 3.717 3.960 0.010 0.000 0.216 355 G HA3 -0.250 3.717 3.960 0.010 0.000 0.216 355 G C 1.252 176.154 174.900 0.004 0.000 1.171 355 G CA 1.346 46.488 45.100 0.070 0.000 0.775 355 G HN 0.279 nan 8.290 nan 0.000 0.543 356 D N 0.612 120.973 120.400 -0.065 0.000 2.117 356 D HA -0.079 4.567 4.640 0.010 0.000 0.197 356 D C 2.501 178.711 176.300 -0.150 0.000 0.987 356 D CA 0.529 54.473 54.000 -0.093 0.000 0.829 356 D CB -0.214 40.514 40.800 -0.120 0.000 0.961 356 D HN 0.383 nan 8.370 nan 0.000 0.460 357 I N 1.056 121.500 120.570 -0.210 0.000 2.226 357 I HA -0.246 3.930 4.170 0.010 0.000 0.245 357 I C 2.454 178.292 176.117 -0.466 0.000 1.100 357 I CA 1.043 62.095 61.300 -0.414 0.000 1.374 357 I CB -0.199 37.557 38.000 -0.406 0.000 1.057 357 I HN -0.076 nan 8.210 nan 0.000 0.413 358 A N 1.337 124.131 122.820 -0.043 0.000 1.908 358 A HA -0.270 4.057 4.320 0.010 0.000 0.218 358 A C 2.438 180.071 177.584 0.082 0.000 1.181 358 A CA 2.188 54.310 52.037 0.143 0.000 0.627 358 A CB -0.774 18.325 19.000 0.165 0.000 0.818 358 A HN 0.594 nan 8.150 nan 0.000 0.445 359 M N 0.098 119.706 119.600 0.014 0.000 2.175 359 M HA -0.032 4.454 4.480 0.010 0.000 0.264 359 M C 1.997 178.321 176.300 0.040 0.000 1.063 359 M CA 2.294 57.615 55.300 0.034 0.000 1.119 359 M CB -0.744 31.867 32.600 0.018 0.000 1.377 359 M HN 0.487 nan 8.290 nan 0.000 0.415 360 I N -2.448 118.105 120.570 -0.028 0.000 2.928 360 I HA 0.002 4.178 4.170 0.010 0.000 0.266 360 I C 1.504 177.739 176.117 0.196 0.000 1.234 360 I CA 0.889 62.199 61.300 0.016 0.000 1.483 360 I CB -0.695 37.265 38.000 -0.067 0.000 1.097 360 I HN 0.212 nan 8.210 nan 0.000 0.455 361 F N 1.579 121.595 119.950 0.110 0.000 2.661 361 F HA 0.100 4.634 4.527 0.011 0.000 0.298 361 F C 2.453 178.353 175.800 0.167 0.000 1.137 361 F CA -0.071 58.031 58.000 0.171 0.000 1.454 361 F CB -0.089 39.080 39.000 0.282 0.000 1.103 361 F HN 0.002 nan 8.300 nan 0.000 0.577 362 R N 0.477 121.160 120.500 0.304 0.000 2.189 362 R HA 0.028 4.375 4.340 0.010 0.000 0.223 362 R C 0.953 177.347 176.300 0.158 0.000 1.092 362 R CA 0.718 56.946 56.100 0.214 0.000 0.989 362 R CB -0.249 30.143 30.300 0.152 0.000 0.876 362 R HN 0.210 nan 8.270 nan 0.000 0.457 363 G N -2.577 106.303 108.800 0.133 0.000 2.672 363 G HA2 0.454 4.421 3.960 0.010 0.000 0.292 363 G HA3 0.454 4.421 3.960 0.010 0.000 0.292 363 G C 0.258 175.186 174.900 0.048 0.000 1.375 363 G CA -0.149 44.996 45.100 0.074 0.000 0.890 363 G HN 0.097 nan 8.290 nan 0.000 0.476 364 G N -0.972 107.823 108.800 -0.009 0.000 4.148 364 G HA2 -0.250 3.716 3.960 0.010 0.000 0.221 364 G HA3 -0.250 3.716 3.960 0.010 0.000 0.221 364 G C 1.363 176.224 174.900 -0.064 0.000 1.373 364 G CA 1.204 46.279 45.100 -0.040 0.000 0.940 364 G HN 2.257 nan 8.290 nan 0.000 0.610 365 C N 1.814 121.108 119.300 -0.011 0.000 2.656 365 C HA 0.707 5.174 4.460 0.010 0.000 0.391 365 C C 2.217 177.262 174.990 0.091 0.000 1.300 365 C CA -0.440 58.591 59.018 0.023 0.000 2.302 365 C CB -0.052 27.669 27.740 -0.032 0.000 2.655 365 C HN 0.507 nan 8.230 nan 0.000 0.656 366 I N 2.039 122.727 120.570 0.197 0.000 2.361 366 I HA -0.133 4.043 4.170 0.010 0.000 0.251 366 I C 2.113 178.393 176.117 0.272 0.000 1.133 366 I CA 1.724 63.159 61.300 0.226 0.000 1.413 366 I CB -0.962 37.172 38.000 0.224 0.000 1.073 366 I HN 0.855 nan 8.210 nan 0.000 0.424 367 I N 0.172 120.856 120.570 0.189 0.000 3.735 367 I HA 0.054 4.230 4.170 0.010 0.000 0.310 367 I C 1.262 177.541 176.117 0.270 0.000 1.270 367 I CA -0.347 61.063 61.300 0.184 0.000 1.207 367 I CB -0.590 37.446 38.000 0.059 0.000 1.013 367 I HN 0.109 nan 8.210 nan 0.000 0.452 368 R N 2.374 123.024 120.500 0.250 0.000 2.538 368 R HA 0.523 4.870 4.340 0.010 0.000 0.282 368 R C -0.521 175.938 176.300 0.265 0.000 1.009 368 R CA 0.486 56.734 56.100 0.246 0.000 1.063 368 R CB 0.139 30.536 30.300 0.161 0.000 0.945 368 R HN 0.348 nan 8.270 nan 0.000 0.414 369 A N 2.460 125.441 122.820 0.268 0.000 2.599 369 A HA 0.134 4.460 4.320 0.010 0.000 0.294 369 A C 0.211 177.949 177.584 0.255 0.000 1.055 369 A CA -0.763 51.435 52.037 0.268 0.000 0.683 369 A CB 1.647 20.829 19.000 0.305 0.000 1.278 369 A HN 0.842 nan 8.150 nan 0.000 0.412 370 Q N 0.033 119.969 119.800 0.226 0.000 2.045 370 Q HA -0.208 4.138 4.340 0.010 0.000 0.206 370 Q C 1.603 177.728 176.000 0.208 0.000 0.991 370 Q CA 2.407 58.319 55.803 0.181 0.000 0.851 370 Q CB -0.302 28.529 28.738 0.155 0.000 0.911 370 Q HN 0.937 nan 8.270 nan 0.000 0.418 371 F N 1.091 121.109 119.950 0.113 0.000 2.118 371 F HA -0.330 4.204 4.527 0.011 0.000 0.297 371 F C 1.597 177.452 175.800 0.091 0.000 1.061 371 F CA 1.603 59.680 58.000 0.129 0.000 1.268 371 F CB -0.269 38.799 39.000 0.114 0.000 1.019 371 F HN 0.060 nan 8.300 nan 0.000 0.492 372 L N -0.300 120.958 121.223 0.058 0.000 2.141 372 L HA -0.210 4.136 4.340 0.010 0.000 0.209 372 L C 2.516 179.367 176.870 -0.032 0.000 1.094 372 L CA 1.470 56.308 54.840 -0.003 0.000 0.763 372 L CB -0.744 41.446 42.059 0.218 0.000 0.908 372 L HN 0.235 nan 8.230 nan 0.000 0.437 373 Q N 0.476 120.266 119.800 -0.017 0.000 2.096 373 Q HA -0.230 4.116 4.340 0.010 0.000 0.204 373 Q C 2.057 177.978 176.000 -0.131 0.000 0.982 373 Q CA 1.713 57.487 55.803 -0.049 0.000 0.850 373 Q CB -0.005 28.708 28.738 -0.042 0.000 0.901 373 Q HN 0.151 nan 8.270 nan 0.000 0.422 374 K N 0.139 120.400 120.400 -0.231 0.000 2.147 374 K HA -0.064 4.262 4.320 0.010 0.000 0.205 374 K C 2.131 178.637 176.600 -0.158 0.000 1.049 374 K CA 1.229 57.281 56.287 -0.392 0.000 0.936 374 K CB -0.410 31.650 32.500 -0.733 0.000 0.722 374 K HN 0.398 nan 8.250 nan 0.000 0.446 375 I N 0.989 121.521 120.570 -0.062 0.000 2.193 375 I HA -0.257 3.920 4.170 0.010 0.000 0.240 375 I C 2.475 178.636 176.117 0.073 0.000 1.084 375 I CA 1.033 62.324 61.300 -0.015 0.000 1.365 375 I CB -0.345 37.489 38.000 -0.277 0.000 1.064 375 I HN 0.097 nan 8.210 nan 0.000 0.410 376 K N 1.879 122.316 120.400 0.061 0.000 2.077 376 K HA -0.270 4.056 4.320 0.010 0.000 0.213 376 K C 1.812 178.459 176.600 0.078 0.000 1.051 376 K CA 2.087 58.435 56.287 0.101 0.000 0.929 376 K CB -0.284 32.245 32.500 0.049 0.000 0.715 376 K HN 0.326 nan 8.250 nan 0.000 0.451 377 E N -0.372 119.822 120.200 -0.010 0.000 2.110 377 E HA -0.150 4.207 4.350 0.010 0.000 0.193 377 E C 2.032 178.610 176.600 -0.036 0.000 0.988 377 E CA 0.985 57.360 56.400 -0.041 0.000 0.804 377 E CB -0.205 29.423 29.700 -0.119 0.000 0.745 377 E HN 0.533 nan 8.360 nan 0.000 0.458 378 A N 0.514 123.298 122.820 -0.060 0.000 1.902 378 A HA -0.190 4.136 4.320 0.010 0.000 0.217 378 A C 1.759 179.242 177.584 -0.169 0.000 1.181 378 A CA 1.277 53.239 52.037 -0.125 0.000 0.623 378 A CB -0.799 18.116 19.000 -0.142 0.000 0.818 378 A HN 0.314 nan 8.150 nan 0.000 0.443 379 Y N -0.026 120.301 120.300 0.045 0.000 2.509 379 Y HA -0.107 4.450 4.550 0.011 0.000 0.293 379 Y C 2.049 177.982 175.900 0.055 0.000 1.133 379 Y CA 0.764 58.908 58.100 0.074 0.000 1.283 379 Y CB -0.031 38.498 38.460 0.116 0.000 1.001 379 Y HN 0.289 nan 8.280 nan 0.000 0.555 380 D N -0.008 120.478 120.400 0.143 0.000 2.097 380 D HA -0.146 4.500 4.640 0.010 0.000 0.197 380 D C 2.170 178.505 176.300 0.059 0.000 0.984 380 D CA 1.070 55.120 54.000 0.083 0.000 0.826 380 D CB -0.231 40.594 40.800 0.042 0.000 0.973 380 D HN 0.199 nan 8.370 nan 0.000 0.460 381 R N -0.046 120.473 120.500 0.031 0.000 2.081 381 R HA -0.100 4.246 4.340 0.010 0.000 0.235 381 R C -0.286 176.033 176.300 0.033 0.000 1.131 381 R CA 1.231 57.341 56.100 0.017 0.000 0.960 381 R CB 0.308 30.603 30.300 -0.008 0.000 0.856 381 R HN -0.043 nan 8.270 nan 0.000 0.436 382 D N -1.569 118.857 120.400 0.044 0.000 2.323 382 D HA 0.195 4.842 4.640 0.010 0.000 0.242 382 D C -2.236 174.164 176.300 0.166 0.000 1.347 382 D CA -2.107 51.936 54.000 0.071 0.000 0.988 382 D CB 1.943 42.763 40.800 0.032 0.000 1.314 382 D HN -0.111 nan 8.370 nan 0.000 0.564 383 P HA 0.009 nan 4.420 nan 0.000 0.218 383 P C 0.814 178.342 177.300 0.381 0.000 1.149 383 P CA 0.692 63.983 63.100 0.318 0.000 0.817 383 P CB 0.373 32.184 31.700 0.185 0.000 0.785 384 A N -1.208 121.761 122.820 0.249 0.000 2.307 384 A HA 0.123 4.449 4.320 0.010 0.000 0.218 384 A C 0.719 178.420 177.584 0.195 0.000 1.228 384 A CA -0.346 51.823 52.037 0.220 0.000 0.857 384 A CB -1.199 17.886 19.000 0.143 0.000 0.897 384 A HN 0.131 nan 8.150 nan 0.000 0.495 385 L N 1.622 122.960 121.223 0.191 0.000 2.667 385 L HA -0.051 4.295 4.340 0.010 0.000 0.278 385 L C 1.655 178.594 176.870 0.115 0.000 1.217 385 L CA 1.060 55.955 54.840 0.091 0.000 0.935 385 L CB 0.293 42.303 42.059 -0.082 0.000 1.193 385 L HN 0.389 nan 8.230 nan 0.000 0.493 386 S N 2.982 118.736 115.700 0.091 0.000 2.425 386 S HA 0.051 4.527 4.470 0.010 0.000 0.225 386 S C 0.786 175.438 174.600 0.086 0.000 1.024 386 S CA 0.299 58.556 58.200 0.096 0.000 0.951 386 S CB -0.188 63.075 63.200 0.105 0.000 0.796 386 S HN 0.777 nan 8.310 nan 0.000 0.498 387 N N -0.112 118.630 118.700 0.071 0.000 2.324 387 N HA 0.322 5.068 4.740 0.010 0.000 0.285 387 N C 0.191 175.678 175.510 -0.037 0.000 1.076 387 N CA -0.342 52.714 53.050 0.011 0.000 0.864 387 N CB 1.762 40.233 38.487 -0.028 0.000 1.632 387 N HN 0.130 nan 8.380 nan 0.000 0.478 388 L N 2.543 123.697 121.223 -0.115 0.000 2.187 388 L HA -0.122 4.224 4.340 0.010 0.000 0.213 388 L C 2.034 178.870 176.870 -0.057 0.000 1.100 388 L CA 1.132 55.849 54.840 -0.206 0.000 0.765 388 L CB -0.098 41.665 42.059 -0.494 0.000 0.904 388 L HN 0.570 nan 8.230 nan 0.000 0.437 389 L N -0.639 120.576 121.223 -0.014 0.000 2.353 389 L HA -0.201 4.145 4.340 0.010 0.000 0.220 389 L C 2.166 179.128 176.870 0.153 0.000 1.133 389 L CA 0.828 55.733 54.840 0.108 0.000 0.798 389 L CB -0.339 41.810 42.059 0.150 0.000 0.922 389 L HN 0.329 nan 8.230 nan 0.000 0.445 390 L N -0.954 120.345 121.223 0.126 0.000 2.492 390 L HA 0.002 4.348 4.340 0.010 0.000 0.223 390 L C 0.676 177.594 176.870 0.080 0.000 1.132 390 L CA -0.078 54.828 54.840 0.110 0.000 0.850 390 L CB -0.361 41.758 42.059 0.101 0.000 0.966 390 L HN 0.192 nan 8.230 nan 0.000 0.454 391 D N -0.379 120.081 120.400 0.100 0.000 2.389 391 D HA -0.021 4.626 4.640 0.010 0.000 0.247 391 D C 1.456 177.802 176.300 0.077 0.000 1.128 391 D CA 0.338 54.391 54.000 0.089 0.000 0.884 391 D CB 1.212 42.102 40.800 0.149 0.000 1.194 391 D HN 0.069 nan 8.370 nan 0.000 0.441 392 S N 3.271 118.987 115.700 0.027 0.000 2.383 392 S HA -0.309 4.168 4.470 0.010 0.000 0.229 392 S C 1.986 176.566 174.600 -0.035 0.000 1.030 392 S CA 0.975 59.177 58.200 0.002 0.000 1.002 392 S CB -0.795 62.405 63.200 -0.001 0.000 0.829 392 S HN 0.735 nan 8.310 nan 0.000 0.467 393 Y N 1.920 122.099 120.300 -0.203 0.000 2.114 393 Y HA -0.051 4.505 4.550 0.010 0.000 0.284 393 Y C 1.804 177.507 175.900 -0.328 0.000 1.143 393 Y CA 1.470 59.366 58.100 -0.340 0.000 1.135 393 Y CB -0.721 37.396 38.460 -0.572 0.000 0.980 393 Y HN 0.240 nan 8.280 nan 0.000 0.499 394 F N 0.960 120.795 119.950 -0.192 0.000 2.206 394 F HA -0.051 4.483 4.527 0.010 0.000 0.298 394 F C 2.350 178.019 175.800 -0.217 0.000 1.090 394 F CA 1.598 59.438 58.000 -0.267 0.000 1.323 394 F CB -0.807 38.137 39.000 -0.093 0.000 1.028 394 F HN 0.121 nan 8.300 nan 0.000 0.492 395 K N 0.428 120.853 120.400 0.041 0.000 2.097 395 K HA -0.153 4.174 4.320 0.010 0.000 0.205 395 K C 1.408 177.974 176.600 -0.057 0.000 1.050 395 K CA 2.081 58.388 56.287 0.033 0.000 0.938 395 K CB -0.663 31.876 32.500 0.065 0.000 0.718 395 K HN 0.025 nan 8.250 nan 0.000 0.442 396 D N 0.628 120.945 120.400 -0.139 0.000 2.144 396 D HA -0.083 4.563 4.640 0.010 0.000 0.200 396 D C 1.896 178.025 176.300 -0.285 0.000 0.978 396 D CA 0.934 54.827 54.000 -0.178 0.000 0.833 396 D CB -0.026 40.667 40.800 -0.178 0.000 0.961 396 D HN 0.176 nan 8.370 nan 0.000 0.470 397 I N 1.118 121.425 120.570 -0.438 0.000 2.163 397 I HA -0.180 3.996 4.170 0.010 0.000 0.240 397 I C 2.717 178.561 176.117 -0.455 0.000 1.081 397 I CA 0.851 61.796 61.300 -0.591 0.000 1.353 397 I CB -1.215 36.416 38.000 -0.614 0.000 1.054 397 I HN -0.021 nan 8.210 nan 0.000 0.407 398 V N -0.898 118.856 119.914 -0.267 0.000 2.427 398 V HA -0.182 3.944 4.120 0.010 0.000 0.248 398 V C 2.100 178.064 176.094 -0.217 0.000 1.051 398 V CA 1.475 63.625 62.300 -0.249 0.000 1.048 398 V CB -1.033 30.611 31.823 -0.298 0.000 0.666 398 V HN 0.381 nan 8.190 nan 0.000 0.456 399 E N 0.391 120.522 120.200 -0.116 0.000 2.150 399 E HA -0.192 4.165 4.350 0.010 0.000 0.193 399 E C 2.373 178.958 176.600 -0.025 0.000 0.985 399 E CA 1.350 57.733 56.400 -0.029 0.000 0.814 399 E CB -0.145 29.564 29.700 0.015 0.000 0.752 399 E HN 0.662 nan 8.360 nan 0.000 0.466 400 R N -0.187 120.271 120.500 -0.068 0.000 2.075 400 R HA -0.090 4.257 4.340 0.010 0.000 0.226 400 R C 1.456 177.860 176.300 0.174 0.000 1.114 400 R CA 1.037 57.144 56.100 0.012 0.000 0.972 400 R CB 0.104 30.369 30.300 -0.058 0.000 0.869 400 R HN 0.139 nan 8.270 nan 0.000 0.437 401 Y N 1.572 121.821 120.300 -0.085 0.000 2.482 401 Y HA 0.026 4.582 4.550 0.010 0.000 0.270 401 Y C 1.979 177.813 175.900 -0.110 0.000 1.152 401 Y CA 0.207 58.250 58.100 -0.095 0.000 1.292 401 Y CB -0.337 38.072 38.460 -0.086 0.000 1.070 401 Y HN 0.324 nan 8.280 nan 0.000 0.528 402 Q N 0.071 119.881 119.800 0.017 0.000 2.135 402 Q HA -0.246 4.100 4.340 0.010 0.000 0.204 402 Q C 1.429 177.434 176.000 0.008 0.000 0.981 402 Q CA 2.076 57.846 55.803 -0.054 0.000 0.856 402 Q CB -0.511 28.163 28.738 -0.107 0.000 0.902 402 Q HN 0.323 nan 8.270 nan 0.000 0.425 403 D N 0.931 121.352 120.400 0.034 0.000 2.117 403 D HA -0.160 4.486 4.640 0.010 0.000 0.197 403 D C 1.946 178.259 176.300 0.023 0.000 0.987 403 D CA 1.838 55.864 54.000 0.044 0.000 0.829 403 D CB -0.201 40.633 40.800 0.058 0.000 0.961 403 D HN 0.410 nan 8.370 nan 0.000 0.460 404 A N 0.078 122.884 122.820 -0.024 0.000 1.865 404 A HA -0.127 4.199 4.320 0.010 0.000 0.217 404 A C 2.173 179.709 177.584 -0.080 0.000 1.191 404 A CA 1.498 53.475 52.037 -0.099 0.000 0.623 404 A CB -1.075 17.792 19.000 -0.223 0.000 0.826 404 A HN 0.396 nan 8.150 nan 0.000 0.444 405 L N 0.029 121.218 121.223 -0.057 0.000 2.042 405 L HA -0.170 4.176 4.340 0.010 0.000 0.210 405 L C 2.486 179.361 176.870 0.010 0.000 1.076 405 L CA 2.006 56.825 54.840 -0.034 0.000 0.749 405 L CB -0.602 41.441 42.059 -0.026 0.000 0.893 405 L HN 0.375 nan 8.230 nan 0.000 0.432 406 R N -0.458 120.061 120.500 0.031 0.000 2.083 406 R HA -0.242 4.104 4.340 0.010 0.000 0.237 406 R C 2.236 178.576 176.300 0.067 0.000 1.137 406 R CA 1.806 57.941 56.100 0.058 0.000 0.951 406 R CB -0.566 29.775 30.300 0.069 0.000 0.851 406 R HN 0.565 nan 8.270 nan 0.000 0.434 407 E N 0.677 120.918 120.200 0.069 0.000 2.085 407 E HA -0.201 4.156 4.350 0.010 0.000 0.194 407 E C 1.794 178.464 176.600 0.117 0.000 0.994 407 E CA 1.159 57.624 56.400 0.109 0.000 0.801 407 E CB 0.106 29.887 29.700 0.135 0.000 0.743 407 E HN 0.134 nan 8.360 nan 0.000 0.453 408 I N 0.635 121.235 120.570 0.050 0.000 2.315 408 I HA -0.171 4.005 4.170 0.010 0.000 0.248 408 I C 2.355 178.518 176.117 0.077 0.000 1.117 408 I CA 0.675 61.998 61.300 0.039 0.000 1.404 408 I CB -0.894 37.063 38.000 -0.070 0.000 1.071 408 I HN 0.127 nan 8.210 nan 0.000 0.419 409 V N 1.112 121.065 119.914 0.065 0.000 2.323 409 V HA -0.178 3.948 4.120 0.010 0.000 0.244 409 V C 2.791 178.933 176.094 0.081 0.000 1.041 409 V CA 1.565 63.907 62.300 0.072 0.000 1.025 409 V CB -1.087 30.775 31.823 0.066 0.000 0.656 409 V HN 0.414 nan 8.190 nan 0.000 0.451 410 A N -0.121 122.751 122.820 0.086 0.000 1.883 410 A HA -0.260 4.066 4.320 0.010 0.000 0.217 410 A C 2.403 180.047 177.584 0.101 0.000 1.186 410 A CA 2.740 54.830 52.037 0.088 0.000 0.624 410 A CB -1.070 17.983 19.000 0.090 0.000 0.822 410 A HN 0.501 nan 8.150 nan 0.000 0.444 411 T N 0.183 114.817 114.554 0.133 0.000 2.708 411 T HA -0.004 4.352 4.350 0.010 0.000 0.266 411 T C 2.266 177.035 174.700 0.116 0.000 1.037 411 T CA 1.675 63.865 62.100 0.151 0.000 1.146 411 T CB -0.545 68.471 68.868 0.245 0.000 0.865 411 T HN 0.624 nan 8.240 nan 0.000 0.435 412 A N 1.685 124.578 122.820 0.121 0.000 1.892 412 A HA 0.017 4.343 4.320 0.010 0.000 0.218 412 A C 2.647 180.276 177.584 0.075 0.000 1.188 412 A CA 2.170 54.267 52.037 0.101 0.000 0.631 412 A CB -1.310 17.753 19.000 0.106 0.000 0.822 412 A HN 0.522 nan 8.150 nan 0.000 0.447 413 A N -0.698 122.165 122.820 0.071 0.000 1.849 413 A HA -0.212 4.114 4.320 0.010 0.000 0.217 413 A C 2.135 179.749 177.584 0.049 0.000 1.202 413 A CA 2.396 54.467 52.037 0.057 0.000 0.629 413 A CB -0.594 18.440 19.000 0.056 0.000 0.834 413 A HN 0.438 nan 8.150 nan 0.000 0.447 414 M N -0.649 118.984 119.600 0.055 0.000 2.267 414 M HA -0.090 4.396 4.480 0.010 0.000 0.263 414 M C 1.808 178.131 176.300 0.039 0.000 1.063 414 M CA 1.380 56.708 55.300 0.047 0.000 1.090 414 M CB -1.144 31.490 32.600 0.056 0.000 1.392 414 M HN 0.411 nan 8.290 nan 0.000 0.422 415 R N -0.870 119.654 120.500 0.039 0.000 2.397 415 R HA 0.306 4.653 4.340 0.010 0.000 0.241 415 R C 0.966 177.269 176.300 0.005 0.000 0.914 415 R CA 0.472 56.585 56.100 0.021 0.000 1.071 415 R CB 0.329 30.638 30.300 0.015 0.000 1.116 415 R HN 0.489 nan 8.270 nan 0.000 0.524 416 G N 1.965 110.776 108.800 0.018 0.000 2.176 416 G HA2 -0.211 3.755 3.960 0.010 0.000 0.252 416 G HA3 -0.211 3.755 3.960 0.010 0.000 0.252 416 G C 0.022 174.933 174.900 0.019 0.000 1.024 416 G CA -0.195 44.912 45.100 0.012 0.000 0.755 416 G HN 0.152 nan 8.290 nan 0.000 0.507 417 I N 1.447 122.045 120.570 0.047 0.000 2.315 417 I HA 0.287 4.463 4.170 0.010 0.000 0.291 417 I C -1.721 174.475 176.117 0.133 0.000 1.006 417 I CA -2.876 58.489 61.300 0.108 0.000 1.265 417 I CB 0.783 38.855 38.000 0.119 0.000 1.387 417 I HN -0.051 nan 8.210 nan 0.000 0.475 418 P HA 0.076 nan 4.420 nan 0.000 0.270 418 P C -0.000 177.346 177.300 0.078 0.000 1.242 418 P CA 0.009 63.153 63.100 0.074 0.000 0.768 418 P CB 0.837 32.542 31.700 0.008 0.000 0.820 419 V N 2.288 122.245 119.914 0.072 0.000 2.446 419 V HA 0.261 4.387 4.120 0.010 0.000 0.257 419 V C -1.692 174.432 176.094 0.050 0.000 1.036 419 V CA -1.907 60.433 62.300 0.066 0.000 1.196 419 V CB 0.803 32.675 31.823 0.081 0.000 1.446 419 V HN 0.224 nan 8.190 nan 0.000 0.558 420 P HA -0.114 nan 4.420 nan 0.000 0.214 420 P C 1.846 179.171 177.300 0.042 0.000 1.163 420 P CA 2.406 65.532 63.100 0.043 0.000 0.889 420 P CB 0.036 31.760 31.700 0.040 0.000 0.790 421 G N -0.216 108.602 108.800 0.029 0.000 2.421 421 G HA2 -0.227 3.740 3.960 0.010 0.000 0.216 421 G HA3 -0.227 3.740 3.960 0.010 0.000 0.216 421 G C 1.772 176.688 174.900 0.026 0.000 1.171 421 G CA 1.190 46.301 45.100 0.019 0.000 0.775 421 G HN 0.250 nan 8.290 nan 0.000 0.543 422 S N 1.101 116.821 115.700 0.034 0.000 2.368 422 S HA 0.072 4.549 4.470 0.010 0.000 0.224 422 S C 2.763 177.393 174.600 0.050 0.000 1.029 422 S CA 1.067 59.288 58.200 0.035 0.000 0.988 422 S CB -0.331 62.888 63.200 0.033 0.000 0.838 422 S HN 0.576 nan 8.310 nan 0.000 0.462 423 A N 2.059 124.913 122.820 0.057 0.000 1.902 423 A HA -0.099 4.227 4.320 0.010 0.000 0.217 423 A C 2.358 179.993 177.584 0.084 0.000 1.181 423 A CA 1.914 53.992 52.037 0.070 0.000 0.623 423 A CB -0.932 18.108 19.000 0.066 0.000 0.818 423 A HN 0.613 nan 8.150 nan 0.000 0.443 424 S N 0.067 115.814 115.700 0.077 0.000 2.423 424 S HA 0.105 4.581 4.470 0.010 0.000 0.231 424 S C 2.031 176.702 174.600 0.119 0.000 1.014 424 S CA 1.146 59.402 58.200 0.093 0.000 0.965 424 S CB -0.564 62.680 63.200 0.073 0.000 0.785 424 S HN 0.841 nan 8.310 nan 0.000 0.495 425 A N 1.973 124.847 122.820 0.089 0.000 1.877 425 A HA 0.053 4.380 4.320 0.010 0.000 0.216 425 A C 2.216 179.925 177.584 0.209 0.000 1.186 425 A CA 1.598 53.703 52.037 0.113 0.000 0.620 425 A CB -0.915 18.116 19.000 0.052 0.000 0.822 425 A HN 0.501 nan 8.150 nan 0.000 0.443 426 L N -0.295 121.025 121.223 0.162 0.000 2.017 426 L HA -0.046 4.300 4.340 0.010 0.000 0.208 426 L C 2.762 179.766 176.870 0.224 0.000 1.073 426 L CA 2.167 57.120 54.840 0.188 0.000 0.745 426 L CB -0.854 41.282 42.059 0.128 0.000 0.894 426 L HN 0.356 nan 8.230 nan 0.000 0.432 427 A N -1.452 121.477 122.820 0.181 0.000 1.908 427 A HA -0.317 4.009 4.320 0.010 0.000 0.218 427 A C 2.321 180.022 177.584 0.194 0.000 1.181 427 A CA 1.977 54.109 52.037 0.159 0.000 0.627 427 A CB -1.253 17.827 19.000 0.134 0.000 0.818 427 A HN 0.637 nan 8.150 nan 0.000 0.445 428 Y N -1.295 119.071 120.300 0.110 0.000 2.128 428 Y HA -0.288 4.268 4.550 0.010 0.000 0.284 428 Y C 2.254 178.251 175.900 0.162 0.000 1.154 428 Y CA 2.214 60.383 58.100 0.115 0.000 1.149 428 Y CB -0.662 37.850 38.460 0.088 0.000 0.976 428 Y HN 0.426 nan 8.280 nan 0.000 0.505 429 Y N 1.275 121.663 120.300 0.147 0.000 2.128 429 Y HA -0.254 4.302 4.550 0.010 0.000 0.284 429 Y C 2.179 178.091 175.900 0.021 0.000 1.154 429 Y CA 2.254 60.390 58.100 0.060 0.000 1.149 429 Y CB -0.691 37.837 38.460 0.114 0.000 0.976 429 Y HN 0.184 nan 8.280 nan 0.000 0.505 430 D N -0.837 119.571 120.400 0.012 0.000 2.178 430 D HA -0.139 4.507 4.640 0.010 0.000 0.201 430 D C 2.298 178.528 176.300 -0.116 0.000 0.980 430 D CA 1.518 55.471 54.000 -0.078 0.000 0.842 430 D CB -0.128 40.701 40.800 0.048 0.000 0.948 430 D HN 0.353 nan 8.370 nan 0.000 0.472 431 S N -0.208 115.446 115.700 -0.077 0.000 2.357 431 S HA -0.145 4.331 4.470 0.010 0.000 0.221 431 S C 1.853 176.366 174.600 -0.145 0.000 1.031 431 S CA 0.352 58.502 58.200 -0.083 0.000 0.982 431 S CB -0.374 62.809 63.200 -0.027 0.000 0.853 431 S HN 0.295 nan 8.310 nan 0.000 0.458 432 Y N 3.325 123.397 120.300 -0.379 0.000 2.165 432 Y HA -0.170 4.386 4.550 0.010 0.000 0.286 432 Y C 2.329 178.048 175.900 -0.301 0.000 1.155 432 Y CA 1.785 59.647 58.100 -0.395 0.000 1.164 432 Y CB -0.189 37.912 38.460 -0.599 0.000 0.978 432 Y HN 0.216 nan 8.280 nan 0.000 0.513 433 R N -0.802 119.489 120.500 -0.348 0.000 2.313 433 R HA 0.086 4.432 4.340 0.010 0.000 0.199 433 R C -0.193 175.947 176.300 -0.268 0.000 0.958 433 R CA 0.743 56.626 56.100 -0.361 0.000 1.047 433 R CB -0.594 29.431 30.300 -0.458 0.000 0.955 433 R HN 0.074 nan 8.270 nan 0.000 0.481 434 T N 0.959 115.376 114.554 -0.229 0.000 2.733 434 T HA 0.417 4.773 4.350 0.010 0.000 0.294 434 T C 0.953 175.568 174.700 -0.141 0.000 0.956 434 T CA -0.122 61.886 62.100 -0.154 0.000 0.987 434 T CB 1.713 70.516 68.868 -0.110 0.000 0.920 434 T HN 0.299 nan 8.240 nan 0.000 0.470 435 A N 4.044 126.794 122.820 -0.116 0.000 1.930 435 A HA 0.138 4.465 4.320 0.010 0.000 0.217 435 A C 0.960 178.501 177.584 -0.072 0.000 1.175 435 A CA 0.880 52.857 52.037 -0.100 0.000 0.627 435 A CB 0.126 19.078 19.000 -0.080 0.000 0.815 435 A HN 0.596 nan 8.150 nan 0.000 0.443 436 V N 1.297 121.176 119.914 -0.057 0.000 2.325 436 V HA 0.382 4.508 4.120 0.010 0.000 0.280 436 V C -0.361 175.713 176.094 -0.035 0.000 1.016 436 V CA -0.291 61.986 62.300 -0.039 0.000 0.818 436 V CB 0.967 32.772 31.823 -0.029 0.000 1.019 436 V HN 0.383 nan 8.190 nan 0.000 0.434 437 L N 6.200 127.406 121.223 -0.030 0.000 2.387 437 L HA 0.504 4.851 4.340 0.010 0.000 0.266 437 L C -0.937 175.925 176.870 -0.012 0.000 1.059 437 L CA -1.662 53.165 54.840 -0.021 0.000 0.801 437 L CB 1.664 43.711 42.059 -0.019 0.000 1.223 437 L HN 0.385 nan 8.230 nan 0.000 0.456 438 P HA -0.040 nan 4.420 nan 0.000 0.251 438 P C 0.617 177.913 177.300 -0.006 0.000 1.251 438 P CA 0.306 63.402 63.100 -0.007 0.000 0.763 438 P CB 0.171 31.869 31.700 -0.004 0.000 1.067 439 A N 1.596 124.415 122.820 -0.002 0.000 2.168 439 A HA -0.158 4.168 4.320 0.010 0.000 0.215 439 A C 2.090 179.673 177.584 -0.002 0.000 1.152 439 A CA 1.032 53.071 52.037 0.003 0.000 0.716 439 A CB -1.002 18.005 19.000 0.012 0.000 0.794 439 A HN 0.316 nan 8.150 nan 0.000 0.465 440 N N 0.661 119.356 118.700 -0.008 0.000 2.104 440 N HA -0.192 4.554 4.740 0.010 0.000 0.190 440 N C 1.505 176.989 175.510 -0.043 0.000 1.024 440 N CA 1.721 54.759 53.050 -0.020 0.000 0.853 440 N CB -0.786 37.688 38.487 -0.021 0.000 1.008 440 N HN 0.386 nan 8.380 nan 0.000 0.424 441 L N 0.925 122.124 121.223 -0.040 0.000 2.056 441 L HA 0.094 4.441 4.340 0.010 0.000 0.207 441 L C 2.316 179.141 176.870 -0.074 0.000 1.078 441 L CA 1.107 55.911 54.840 -0.060 0.000 0.749 441 L CB -0.617 41.415 42.059 -0.044 0.000 0.901 441 L HN 0.109 nan 8.230 nan 0.000 0.433 442 I N -0.808 119.737 120.570 -0.041 0.000 2.179 442 I HA -0.296 3.880 4.170 0.010 0.000 0.242 442 I C 2.513 178.597 176.117 -0.055 0.000 1.088 442 I CA 0.968 62.249 61.300 -0.031 0.000 1.357 442 I CB -0.432 37.567 38.000 -0.001 0.000 1.051 442 I HN 0.357 nan 8.210 nan 0.000 0.409 443 Q N 0.573 120.354 119.800 -0.032 0.000 2.096 443 Q HA -0.201 4.145 4.340 0.010 0.000 0.204 443 Q C 2.468 178.435 176.000 -0.055 0.000 0.982 443 Q CA 1.928 57.730 55.803 -0.002 0.000 0.850 443 Q CB -0.551 28.224 28.738 0.062 0.000 0.901 443 Q HN 0.593 nan 8.270 nan 0.000 0.422 444 A N 1.003 123.739 122.820 -0.140 0.000 1.883 444 A HA -0.270 4.057 4.320 0.010 0.000 0.217 444 A C 2.133 179.411 177.584 -0.510 0.000 1.186 444 A CA 1.830 53.690 52.037 -0.296 0.000 0.624 444 A CB -0.611 18.226 19.000 -0.273 0.000 0.822 444 A HN 0.420 nan 8.150 nan 0.000 0.444 445 Q N -0.801 118.778 119.800 -0.368 0.000 2.061 445 Q HA -0.176 4.170 4.340 0.010 0.000 0.204 445 Q C 2.378 177.961 176.000 -0.695 0.000 0.984 445 Q CA 1.743 57.322 55.803 -0.375 0.000 0.846 445 Q CB -0.208 28.466 28.738 -0.105 0.000 0.902 445 Q HN 0.617 nan 8.270 nan 0.000 0.421 446 R N 0.300 120.452 120.500 -0.581 0.000 2.105 446 R HA -0.169 4.178 4.340 0.010 0.000 0.239 446 R C 1.715 177.807 176.300 -0.347 0.000 1.135 446 R CA 1.538 57.229 56.100 -0.682 0.000 0.967 446 R CB -0.166 29.996 30.300 -0.231 0.000 0.861 446 R HN 0.279 nan 8.270 nan 0.000 0.442 447 D N -0.510 119.814 120.400 -0.128 0.000 2.194 447 D HA -0.133 4.513 4.640 0.010 0.000 0.204 447 D C 1.590 177.915 176.300 0.041 0.000 0.964 447 D CA 0.679 54.775 54.000 0.161 0.000 0.846 447 D CB 0.057 41.185 40.800 0.547 0.000 0.962 447 D HN 0.222 nan 8.370 nan 0.000 0.490 448 Y N -0.133 119.812 120.300 -0.591 0.000 2.089 448 Y HA -0.216 4.340 4.550 0.010 0.000 0.282 448 Y C 1.811 177.631 175.900 -0.133 0.000 1.139 448 Y CA 1.941 59.663 58.100 -0.630 0.000 1.123 448 Y CB -0.250 37.662 38.460 -0.913 0.000 0.980 448 Y HN 0.098 nan 8.280 nan 0.000 0.493 449 F N -1.680 118.418 119.950 0.246 0.000 2.664 449 F HA 0.395 4.928 4.527 0.010 0.000 0.296 449 F C 1.555 177.439 175.800 0.140 0.000 1.125 449 F CA 0.700 58.816 58.000 0.194 0.000 1.444 449 F CB -0.642 38.425 39.000 0.111 0.000 1.114 449 F HN -0.064 nan 8.300 nan 0.000 0.576 450 G N -0.888 107.944 108.800 0.054 0.000 3.815 450 G HA2 0.400 4.366 3.960 0.010 0.000 0.265 450 G HA3 0.400 4.366 3.960 0.010 0.000 0.265 450 G C 0.819 175.508 174.900 -0.352 0.000 1.026 450 G CA -0.013 45.063 45.100 -0.041 0.000 0.868 450 G HN 0.759 nan 8.290 nan 0.000 0.476 451 A N 0.104 122.891 122.820 -0.055 0.000 2.704 451 A HA -0.275 4.052 4.320 0.010 0.000 0.299 451 A C 1.008 178.554 177.584 -0.063 0.000 1.507 451 A CA 1.675 53.741 52.037 0.047 0.000 0.776 451 A CB -2.410 16.511 19.000 -0.132 0.000 1.027 451 A HN 0.666 nan 8.150 nan 0.000 0.475 452 H N 0.219 119.353 119.070 0.107 0.000 2.547 452 H HA 0.296 4.858 4.556 0.010 0.000 0.272 452 H C 1.335 176.727 175.328 0.107 0.000 0.989 452 H CA 2.058 58.150 56.048 0.072 0.000 1.214 452 H CB 0.197 29.979 29.762 0.033 0.000 1.389 452 H HN 1.619 nan 8.280 nan 0.000 0.577 453 T N -2.264 112.466 114.554 0.292 0.000 0.541 453 T HA -0.222 4.134 4.350 0.010 0.000 0.774 453 T C -0.659 174.206 174.700 0.275 0.000 0.992 453 T CA 0.330 62.560 62.100 0.218 0.000 4.077 453 T CB -1.159 67.740 68.868 0.052 0.000 2.303 453 T HN 0.568 nan 8.240 nan 0.000 0.398 454 Y N -0.770 119.666 120.300 0.226 0.000 2.677 454 Y HA 0.918 5.474 4.550 0.010 0.000 0.334 454 Y C -0.304 175.753 175.900 0.262 0.000 1.154 454 Y CA -1.387 56.837 58.100 0.207 0.000 1.070 454 Y CB 1.131 39.717 38.460 0.210 0.000 1.294 454 Y HN 0.966 nan 8.280 nan 0.000 0.475 455 E N 0.724 121.199 120.200 0.458 0.000 2.281 455 E HA 0.596 4.952 4.350 0.010 0.000 0.262 455 E C -1.242 175.631 176.600 0.455 0.000 0.933 455 E CA -1.379 55.266 56.400 0.408 0.000 0.809 455 E CB 2.342 32.181 29.700 0.230 0.000 1.242 455 E HN 0.543 nan 8.360 nan 0.000 0.418 456 R N 0.134 120.850 120.500 0.361 0.000 2.787 456 R HA 0.217 4.563 4.340 0.010 0.000 0.271 456 R C 1.041 177.410 176.300 0.114 0.000 0.993 456 R CA -0.399 55.802 56.100 0.168 0.000 0.993 456 R CB 1.424 31.693 30.300 -0.051 0.000 1.155 456 R HN 0.411 nan 8.270 nan 0.000 0.486 457 V N -1.684 118.264 119.914 0.057 0.000 2.809 457 V HA -0.100 4.027 4.120 0.010 0.000 0.256 457 V C 0.875 176.986 176.094 0.030 0.000 1.080 457 V CA 1.816 64.139 62.300 0.039 0.000 1.102 457 V CB -0.431 31.402 31.823 0.016 0.000 0.705 457 V HN 0.867 nan 8.190 nan 0.000 0.475 458 D N 0.340 120.751 120.400 0.019 0.000 2.417 458 D HA 0.157 4.803 4.640 0.010 0.000 0.207 458 D C 0.720 177.038 176.300 0.030 0.000 1.075 458 D CA 0.346 54.352 54.000 0.010 0.000 0.851 458 D CB 0.099 40.890 40.800 -0.015 0.000 0.976 458 D HN 0.788 nan 8.370 nan 0.000 0.505 459 K N -1.024 119.416 120.400 0.066 0.000 2.575 459 K HA 0.491 4.817 4.320 0.010 0.000 0.279 459 K C -1.274 175.443 176.600 0.195 0.000 0.969 459 K CA -0.865 55.491 56.287 0.114 0.000 0.868 459 K CB 1.657 34.227 32.500 0.117 0.000 1.457 459 K HN -0.243 nan 8.250 nan 0.000 0.426 460 E N 0.040 120.331 120.200 0.153 0.000 2.354 460 E HA 0.570 4.926 4.350 0.010 0.000 0.269 460 E C -0.223 176.444 176.600 0.112 0.000 1.036 460 E CA 1.153 57.624 56.400 0.118 0.000 0.876 460 E CB 1.249 30.981 29.700 0.054 0.000 1.009 460 E HN 0.894 nan 8.360 nan 0.000 0.416 461 G N 1.923 110.710 108.800 -0.022 0.000 2.326 461 G HA2 0.066 4.032 3.960 0.010 0.000 0.413 461 G HA3 0.066 4.032 3.960 0.010 0.000 0.413 461 G C -1.295 173.227 174.900 -0.631 0.000 1.444 461 G CA -0.912 43.946 45.100 -0.402 0.000 1.002 461 G HN 0.438 nan 8.290 nan 0.000 0.649 462 I N 0.534 120.638 120.570 -0.776 0.000 2.339 462 I HA 0.591 4.767 4.170 0.010 0.000 0.290 462 I C -0.596 175.018 176.117 -0.838 0.000 0.994 462 I CA -0.566 60.397 61.300 -0.563 0.000 1.191 462 I CB 1.111 38.939 38.000 -0.287 0.000 1.343 462 I HN 0.304 nan 8.210 nan 0.000 0.458 463 F N 4.197 123.938 119.950 -0.347 0.000 2.546 463 F HA 0.522 5.055 4.527 0.011 0.000 0.320 463 F C -0.050 175.376 175.800 -0.623 0.000 1.076 463 F CA -0.762 56.918 58.000 -0.533 0.000 0.928 463 F CB 1.541 40.102 39.000 -0.732 0.000 1.189 463 F HN 0.407 nan 8.300 nan 0.000 0.465 464 H N -0.390 118.553 119.070 -0.212 0.000 2.768 464 H HA 0.664 5.227 4.556 0.011 0.000 0.371 464 H C -1.411 173.926 175.328 0.015 0.000 1.151 464 H CA -0.402 55.614 56.048 -0.053 0.000 1.165 464 H CB 1.988 31.743 29.762 -0.012 0.000 1.722 464 H HN 0.576 nan 8.280 nan 0.000 0.543 465 T N 4.089 118.228 114.554 -0.692 0.000 2.841 465 T HA 0.182 4.538 4.350 0.010 0.000 0.283 465 T C -0.770 173.376 174.700 -0.923 0.000 1.000 465 T CA -0.963 60.670 62.100 -0.777 0.000 0.977 465 T CB 1.102 69.295 68.868 -1.124 0.000 0.979 465 T HN 0.529 nan 8.240 nan 0.000 0.446 466 E N 2.857 122.755 120.200 -0.503 0.000 1.814 466 E HA 0.044 4.400 4.350 0.010 0.000 0.264 466 E C 0.037 176.448 176.600 -0.316 0.000 1.179 466 E CA -0.033 56.220 56.400 -0.246 0.000 0.972 466 E CB 0.333 29.970 29.700 -0.104 0.000 1.077 466 E HN 0.736 nan 8.360 nan 0.000 0.417 467 W N 1.729 122.838 121.300 -0.319 0.000 2.388 467 W HA -0.082 4.584 4.660 0.010 0.000 0.294 467 W C 1.858 178.157 176.519 -0.365 0.000 1.212 467 W CA 0.256 57.333 57.345 -0.447 0.000 1.271 467 W CB -0.129 28.748 29.460 -0.972 0.000 1.126 467 W HN 0.409 nan 8.180 nan 0.000 0.535 468 L N -0.371 120.791 121.223 -0.102 0.000 2.291 468 L HA 0.014 4.360 4.340 0.010 0.000 0.214 468 L C 0.665 177.533 176.870 -0.003 0.000 1.120 468 L CA 1.182 56.006 54.840 -0.027 0.000 0.799 468 L CB -0.538 41.523 42.059 0.003 0.000 0.925 468 L HN -0.098 nan 8.230 nan 0.000 0.446 469 K N 0.000 120.378 120.400 -0.036 0.000 2.780 469 K HA 0.000 4.326 4.320 0.010 0.000 0.191 469 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 469 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 469 K HN 0.000 nan 8.250 nan 0.000 0.543