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 1bxr_1_D DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PQAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPCDYA DATA SEQUENCE ITAIQKFLET DIPVFGICLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPGPH DAAPLFDHFI ELIEQYRKT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.121 176.117 0.007 0.000 1.063 2 I CA 0.000 61.303 61.300 0.005 0.000 1.566 2 I CB 0.000 38.002 38.000 0.004 0.000 1.214 3 K N 5.588 125.992 120.400 0.008 0.000 2.449 3 K HA 0.629 4.949 4.320 0.001 0.000 0.257 3 K C -0.702 175.906 176.600 0.014 0.000 0.989 3 K CA -0.620 55.673 56.287 0.009 0.000 0.916 3 K CB 1.702 34.206 32.500 0.007 0.000 1.136 3 K HN 0.529 nan 8.250 nan 0.000 0.439 4 S N 1.558 117.269 115.700 0.018 0.000 2.584 4 S HA 0.683 5.154 4.470 0.001 0.000 0.273 4 S C -0.442 174.174 174.600 0.026 0.000 1.311 4 S CA -0.655 57.563 58.200 0.030 0.000 1.034 4 S CB 1.283 64.506 63.200 0.039 0.000 0.939 4 S HN 0.695 nan 8.310 nan 0.000 0.513 5 A N 2.045 124.885 122.820 0.033 0.000 2.574 5 A HA 0.793 5.113 4.320 0.001 0.000 0.297 5 A C -1.271 176.325 177.584 0.019 0.000 1.062 5 A CA -0.810 51.238 52.037 0.018 0.000 0.686 5 A CB 1.131 20.133 19.000 0.003 0.000 1.285 5 A HN 0.957 nan 8.150 nan 0.000 0.403 6 L N 0.862 122.078 121.223 -0.010 0.000 2.466 6 L HA 0.967 5.307 4.340 0.001 0.000 0.258 6 L C -2.113 174.724 176.870 -0.055 0.000 0.973 6 L CA -0.966 53.833 54.840 -0.069 0.000 0.826 6 L CB 2.010 44.001 42.059 -0.113 0.000 1.372 6 L HN 0.906 nan 8.230 nan 0.000 0.409 7 L N 3.894 125.085 121.223 -0.054 0.000 2.381 7 L HA 0.835 5.175 4.340 0.001 0.000 0.274 7 L C -1.550 175.354 176.870 0.057 0.000 0.988 7 L CA -0.259 54.584 54.840 0.005 0.000 0.824 7 L CB 2.020 44.085 42.059 0.009 0.000 1.263 7 L HN 0.515 nan 8.230 nan 0.000 0.410 8 V N 5.754 125.690 119.914 0.037 0.000 2.638 8 V HA 0.486 4.606 4.120 0.001 0.000 0.306 8 V C -0.017 176.114 176.094 0.062 0.000 1.052 8 V CA -0.624 61.705 62.300 0.049 0.000 0.885 8 V CB 1.717 33.542 31.823 0.003 0.000 0.999 8 V HN 0.702 nan 8.190 nan 0.000 0.424 9 L N 2.271 123.552 121.223 0.098 0.000 2.399 9 L HA 0.473 4.814 4.340 0.001 0.000 0.265 9 L C 1.624 178.529 176.870 0.058 0.000 1.089 9 L CA -0.398 54.492 54.840 0.082 0.000 0.802 9 L CB 0.835 42.968 42.059 0.124 0.000 1.180 9 L HN 0.674 nan 8.230 nan 0.000 0.454 10 E N 1.019 121.253 120.200 0.057 0.000 2.065 10 E HA -0.289 4.061 4.350 0.001 0.000 0.201 10 E C 1.244 177.871 176.600 0.044 0.000 1.016 10 E CA 2.039 58.472 56.400 0.055 0.000 0.818 10 E CB -0.051 29.687 29.700 0.064 0.000 0.749 10 E HN 0.850 nan 8.360 nan 0.000 0.453 11 D N -0.841 119.586 120.400 0.045 0.000 2.411 11 D HA -0.110 4.530 4.640 0.001 0.000 0.226 11 D C 1.235 177.547 176.300 0.021 0.000 0.988 11 D CA 1.212 55.232 54.000 0.033 0.000 0.938 11 D CB -0.092 40.729 40.800 0.035 0.000 0.883 11 D HN 0.374 nan 8.370 nan 0.000 0.525 12 G N -1.095 107.718 108.800 0.021 0.000 2.176 12 G HA2 -0.247 3.713 3.960 0.001 0.000 0.232 12 G HA3 -0.247 3.713 3.960 0.001 0.000 0.232 12 G C 0.393 175.281 174.900 -0.020 0.000 0.986 12 G CA 0.237 45.339 45.100 0.004 0.000 0.643 12 G HN 0.492 nan 8.290 nan 0.000 0.522 13 T N 1.689 116.235 114.554 -0.014 0.000 2.888 13 T HA 0.476 4.826 4.350 0.001 0.000 0.301 13 T C 0.292 174.906 174.700 -0.144 0.000 1.001 13 T CA 0.522 62.566 62.100 -0.094 0.000 1.147 13 T CB 1.282 70.115 68.868 -0.057 0.000 0.931 13 T HN 0.455 nan 8.240 nan 0.000 0.541 14 Q N 1.479 121.076 119.800 -0.339 0.000 2.309 14 Q HA 0.579 4.919 4.340 0.001 0.000 0.264 14 Q C -1.274 174.302 176.000 -0.706 0.000 1.008 14 Q CA -0.608 54.981 55.803 -0.355 0.000 0.853 14 Q CB 1.654 30.262 28.738 -0.217 0.000 1.314 14 Q HN 0.573 nan 8.270 nan 0.000 0.448 15 F N 1.459 121.233 119.950 -0.292 0.000 2.539 15 F HA 0.324 4.852 4.527 0.001 0.000 0.328 15 F C -0.232 175.366 175.800 -0.336 0.000 1.148 15 F CA -0.734 57.141 58.000 -0.210 0.000 0.940 15 F CB 1.271 40.195 39.000 -0.126 0.000 1.194 15 F HN 0.409 nan 8.300 nan 0.000 0.438 16 H N 2.209 121.324 119.070 0.075 0.000 2.488 16 H HA 0.699 5.255 4.556 0.001 0.000 0.322 16 H C 0.220 175.573 175.328 0.040 0.000 1.078 16 H CA -0.386 55.687 56.048 0.042 0.000 1.260 16 H CB 1.808 31.571 29.762 0.002 0.000 1.425 16 H HN 0.874 nan 8.280 nan 0.000 0.471 17 G N 2.011 110.887 108.800 0.126 0.000 3.039 17 G HA2 0.353 4.313 3.960 0.001 0.000 0.202 17 G HA3 0.353 4.313 3.960 0.001 0.000 0.202 17 G C -0.999 173.929 174.900 0.047 0.000 1.151 17 G CA -0.721 44.421 45.100 0.070 0.000 0.836 17 G HN 0.487 nan 8.290 nan 0.000 0.598 18 R N -0.353 120.159 120.500 0.020 0.000 2.686 18 R HA 0.669 5.010 4.340 0.001 0.000 0.286 18 R C -0.606 175.695 176.300 0.000 0.000 0.969 18 R CA -0.498 55.609 56.100 0.010 0.000 0.898 18 R CB 1.891 32.192 30.300 0.003 0.000 1.183 18 R HN 0.732 nan 8.270 nan 0.000 0.456 19 A N 4.625 127.447 122.820 0.003 0.000 2.362 19 A HA 0.330 4.650 4.320 0.001 0.000 0.276 19 A C 0.753 178.335 177.584 -0.004 0.000 1.153 19 A CA -0.524 51.512 52.037 -0.002 0.000 0.813 19 A CB -0.189 18.813 19.000 0.002 0.000 1.081 19 A HN 0.868 nan 8.150 nan 0.000 0.507 20 I N 0.012 120.578 120.570 -0.008 0.000 4.240 20 I HA 0.467 4.637 4.170 0.001 0.000 0.331 20 I C 0.702 176.821 176.117 0.003 0.000 1.381 20 I CA 0.183 61.480 61.300 -0.006 0.000 1.136 20 I CB 0.365 38.354 38.000 -0.018 0.000 1.137 20 I HN 0.539 nan 8.210 nan 0.000 0.411 21 G N 1.181 109.982 108.800 0.003 0.000 3.302 21 G HA2 0.765 4.725 3.960 0.001 0.000 0.170 21 G HA3 0.765 4.725 3.960 0.001 0.000 0.170 21 G C -0.592 174.312 174.900 0.006 0.000 1.119 21 G CA -0.129 44.977 45.100 0.010 0.000 0.826 21 G HN 0.295 nan 8.290 nan 0.000 0.646 22 A N -0.733 122.089 122.820 0.003 0.000 2.304 22 A HA 0.633 4.954 4.320 0.001 0.000 0.271 22 A C 0.396 177.979 177.584 -0.002 0.000 1.091 22 A CA 0.034 52.071 52.037 -0.001 0.000 0.812 22 A CB 0.085 19.082 19.000 -0.005 0.000 1.056 22 A HN 0.491 nan 8.150 nan 0.000 0.489 23 T N 0.633 115.186 114.554 -0.002 0.000 2.897 23 T HA 0.602 4.952 4.350 0.001 0.000 0.294 23 T C 0.674 175.374 174.700 -0.001 0.000 1.004 23 T CA 0.932 63.031 62.100 -0.001 0.000 1.106 23 T CB 0.929 69.798 68.868 0.001 0.000 0.949 23 T HN 1.868 nan 8.240 nan 0.000 0.520 24 G N 1.809 110.609 108.800 0.000 0.000 2.278 24 G HA2 0.351 4.311 3.960 0.001 0.000 0.265 24 G HA3 0.351 4.311 3.960 0.001 0.000 0.265 24 G C -0.829 174.071 174.900 -0.001 0.000 1.329 24 G CA -0.235 44.865 45.100 0.001 0.000 1.017 24 G HN 1.209 nan 8.290 nan 0.000 0.472 25 S N -1.060 114.640 115.700 -0.001 0.000 2.595 25 S HA 1.014 5.485 4.470 0.001 0.000 0.281 25 S C -0.391 174.203 174.600 -0.010 0.000 1.117 25 S CA 0.425 58.623 58.200 -0.005 0.000 0.873 25 S CB 1.918 65.118 63.200 0.001 0.000 1.108 25 S HN 2.554 nan 8.310 nan 0.000 0.477 26 A N 0.953 123.759 122.820 -0.023 0.000 2.488 26 A HA 0.795 5.116 4.320 0.001 0.000 0.298 26 A C -1.282 176.259 177.584 -0.071 0.000 1.044 26 A CA -0.746 51.267 52.037 -0.040 0.000 0.693 26 A CB 1.566 20.539 19.000 -0.044 0.000 1.272 26 A HN 1.251 nan 8.150 nan 0.000 0.402 27 V N 0.696 120.545 119.914 -0.108 0.000 2.789 27 V HA 0.973 5.094 4.120 0.001 0.000 0.311 27 V C 0.500 176.309 176.094 -0.476 0.000 1.073 27 V CA 0.272 62.444 62.300 -0.213 0.000 0.921 27 V CB 1.660 33.419 31.823 -0.106 0.000 1.009 27 V HN 1.979 nan 8.190 nan 0.000 0.426 28 G N 2.225 110.599 108.800 -0.710 0.000 2.320 28 G HA2 0.425 4.385 3.960 0.001 0.000 0.296 28 G HA3 0.425 4.385 3.960 0.001 0.000 0.296 28 G C -1.610 172.894 174.900 -0.659 0.000 1.306 28 G CA -0.629 43.864 45.100 -1.013 0.000 0.836 28 G HN 0.798 nan 8.290 nan 0.000 0.517 29 E N -0.386 119.578 120.200 -0.392 0.000 2.313 29 E HA 0.495 4.846 4.350 0.001 0.000 0.276 29 E C -0.428 176.119 176.600 -0.088 0.000 1.031 29 E CA -0.530 55.808 56.400 -0.103 0.000 0.857 29 E CB 1.326 31.069 29.700 0.071 0.000 1.040 29 E HN 0.283 nan 8.360 nan 0.000 0.408 30 V N 5.499 125.374 119.914 -0.064 0.000 2.439 30 V HA 0.348 4.468 4.120 0.001 0.000 0.282 30 V C 0.093 176.152 176.094 -0.058 0.000 1.039 30 V CA -0.452 61.806 62.300 -0.069 0.000 0.913 30 V CB 1.006 32.787 31.823 -0.070 0.000 0.983 30 V HN 0.583 nan 8.190 nan 0.000 0.460 31 V N 2.532 122.384 119.914 -0.104 0.000 3.078 31 V HA 0.813 4.933 4.120 0.001 0.000 0.311 31 V C -0.943 175.082 176.094 -0.114 0.000 1.138 31 V CA -1.044 61.131 62.300 -0.209 0.000 1.007 31 V CB 2.042 33.542 31.823 -0.538 0.000 1.045 31 V HN 0.750 nan 8.190 nan 0.000 0.432 32 F N 1.025 120.881 119.950 -0.157 0.000 2.495 32 F HA 0.811 5.338 4.527 0.001 0.000 0.327 32 F C -0.690 175.110 175.800 0.000 0.000 1.103 32 F CA -1.004 56.940 58.000 -0.094 0.000 0.949 32 F CB 1.677 40.623 39.000 -0.090 0.000 1.142 32 F HN 0.676 nan 8.300 nan 0.000 0.457 33 N N 1.637 120.463 118.700 0.210 0.000 2.314 33 N HA 0.213 4.954 4.740 0.001 0.000 0.294 33 N C 0.249 175.929 175.510 0.283 0.000 1.029 33 N CA -0.102 53.084 53.050 0.226 0.000 0.845 33 N CB 2.185 40.766 38.487 0.156 0.000 1.321 33 N HN 0.914 nan 8.380 nan 0.000 0.481 34 T N -0.768 113.973 114.554 0.312 0.000 3.129 34 T HA 0.118 4.469 4.350 0.001 0.000 0.251 34 T C 0.709 175.536 174.700 0.211 0.000 1.117 34 T CA -0.105 62.157 62.100 0.270 0.000 1.034 34 T CB -0.170 68.872 68.868 0.290 0.000 0.968 34 T HN 0.265 nan 8.240 nan 0.000 0.526 35 S N 1.460 117.277 115.700 0.195 0.000 2.515 35 S HA 0.246 4.717 4.470 0.001 0.000 0.285 35 S C 1.197 175.883 174.600 0.144 0.000 1.265 35 S CA -0.311 57.981 58.200 0.153 0.000 1.079 35 S CB 0.012 63.296 63.200 0.139 0.000 0.877 35 S HN 0.444 nan 8.310 nan 0.000 0.493 36 M N 2.955 122.603 119.600 0.080 0.000 2.492 36 M HA 0.001 4.482 4.480 0.001 0.000 0.262 36 M C 0.824 177.103 176.300 -0.034 0.000 1.090 36 M CA 0.551 55.837 55.300 -0.024 0.000 1.110 36 M CB -0.247 32.233 32.600 -0.200 0.000 1.407 36 M HN 0.667 nan 8.290 nan 0.000 0.470 37 T N -3.593 110.972 114.554 0.017 0.000 2.896 37 T HA 0.669 5.019 4.350 0.001 0.000 0.297 37 T C 0.542 175.227 174.700 -0.025 0.000 1.108 37 T CA -0.147 61.954 62.100 0.001 0.000 1.004 37 T CB 2.053 70.894 68.868 -0.046 0.000 1.159 37 T HN 0.300 nan 8.240 nan 0.000 0.499 38 G N 0.715 109.414 108.800 -0.168 0.000 2.130 38 G HA2 -0.293 3.668 3.960 0.001 0.000 0.216 38 G HA3 -0.293 3.668 3.960 0.001 0.000 0.216 38 G C 0.419 175.192 174.900 -0.211 0.000 0.999 38 G CA 0.571 45.541 45.100 -0.217 0.000 0.686 38 G HN 1.302 nan 8.290 nan 0.000 0.515 39 Y N -1.210 119.068 120.300 -0.036 0.000 2.207 39 Y HA -0.093 4.457 4.550 0.001 0.000 0.287 39 Y C 2.463 178.316 175.900 -0.078 0.000 1.156 39 Y CA 1.989 60.058 58.100 -0.051 0.000 1.182 39 Y CB -0.673 37.765 38.460 -0.036 0.000 0.979 39 Y HN 0.448 nan 8.280 nan 0.000 0.521 40 Q N 0.726 120.318 119.800 -0.347 0.000 2.016 40 Q HA -0.215 4.125 4.340 0.001 0.000 0.200 40 Q C 1.891 177.821 176.000 -0.117 0.000 0.978 40 Q CA 2.056 57.733 55.803 -0.210 0.000 0.833 40 Q CB -0.056 28.452 28.738 -0.383 0.000 0.895 40 Q HN 0.636 nan 8.270 nan 0.000 0.427 41 E N 0.312 120.421 120.200 -0.152 0.000 2.209 41 E HA -0.165 4.185 4.350 0.001 0.000 0.196 41 E C 1.767 178.373 176.600 0.010 0.000 0.993 41 E CA 1.139 57.499 56.400 -0.067 0.000 0.819 41 E CB -0.029 29.619 29.700 -0.087 0.000 0.745 41 E HN 0.425 nan 8.360 nan 0.000 0.477 42 I N 0.016 120.585 120.570 -0.002 0.000 2.286 42 I HA -0.218 3.952 4.170 0.001 0.000 0.245 42 I C 1.965 178.069 176.117 -0.022 0.000 1.104 42 I CA 0.711 62.025 61.300 0.022 0.000 1.397 42 I CB -0.015 37.950 38.000 -0.059 0.000 1.072 42 I HN 0.106 nan 8.210 nan 0.000 0.417 43 L N 0.208 121.414 121.223 -0.028 0.000 2.083 43 L HA -0.207 4.134 4.340 0.001 0.000 0.209 43 L C 2.403 179.338 176.870 0.108 0.000 1.083 43 L CA 1.938 56.781 54.840 0.004 0.000 0.752 43 L CB -0.757 41.335 42.059 0.056 0.000 0.899 43 L HN 0.411 nan 8.230 nan 0.000 0.433 44 T N -4.534 110.098 114.554 0.130 0.000 3.169 44 T HA -0.004 4.347 4.350 0.001 0.000 0.250 44 T C 0.506 175.377 174.700 0.286 0.000 1.111 44 T CA -0.369 61.850 62.100 0.199 0.000 1.010 44 T CB -0.324 68.627 68.868 0.137 0.000 0.984 44 T HN 0.026 nan 8.240 nan 0.000 0.537 45 D N 2.616 123.178 120.400 0.270 0.000 2.343 45 D HA 0.208 4.849 4.640 0.001 0.000 0.255 45 D C -1.680 174.713 176.300 0.156 0.000 1.187 45 D CA -2.561 51.569 54.000 0.217 0.000 0.875 45 D CB 1.823 42.805 40.800 0.303 0.000 1.136 45 D HN -0.006 nan 8.370 nan 0.000 0.469 46 P HA -0.058 nan 4.420 nan 0.000 0.222 46 P C 1.004 178.217 177.300 -0.145 0.000 1.147 46 P CA 0.666 63.475 63.100 -0.486 0.000 0.790 46 P CB 0.253 31.597 31.700 -0.594 0.000 0.780 47 S N -1.803 113.831 115.700 -0.109 0.000 2.469 47 S HA -0.122 4.348 4.470 0.001 0.000 0.238 47 S C 1.014 175.497 174.600 -0.196 0.000 0.998 47 S CA 0.883 58.989 58.200 -0.158 0.000 0.957 47 S CB -0.976 62.097 63.200 -0.213 0.000 0.764 47 S HN 0.267 nan 8.310 nan 0.000 0.514 48 Y N 1.625 121.975 120.300 0.083 0.000 2.461 48 Y HA 0.326 4.876 4.550 0.001 0.000 0.277 48 Y C 1.248 177.213 175.900 0.109 0.000 1.182 48 Y CA -0.671 57.485 58.100 0.094 0.000 1.276 48 Y CB -0.307 38.202 38.460 0.081 0.000 1.087 48 Y HN 0.043 nan 8.280 nan 0.000 0.519 49 S N 1.359 117.200 115.700 0.236 0.000 2.575 49 S HA -0.002 4.469 4.470 0.001 0.000 0.295 49 S C 0.811 175.523 174.600 0.187 0.000 1.267 49 S CA 0.019 58.354 58.200 0.226 0.000 1.074 49 S CB -0.045 63.273 63.200 0.197 0.000 0.829 49 S HN 0.624 nan 8.310 nan 0.000 0.497 50 R N 1.290 121.885 120.500 0.158 0.000 3.776 50 R HA -0.162 4.178 4.340 0.001 0.000 0.312 50 R C -0.483 175.843 176.300 0.043 0.000 1.181 50 R CA 0.787 56.959 56.100 0.120 0.000 0.836 50 R CB -2.026 28.420 30.300 0.244 0.000 1.324 50 R HN 0.721 nan 8.270 nan 0.000 0.501 51 Q N 0.178 120.015 119.800 0.063 0.000 2.375 51 Q HA 0.554 4.894 4.340 0.001 0.000 0.271 51 Q C -0.472 175.524 176.000 -0.006 0.000 1.074 51 Q CA -0.894 54.930 55.803 0.035 0.000 0.808 51 Q CB 2.375 31.206 28.738 0.156 0.000 1.327 51 Q HN 0.134 nan 8.270 nan 0.000 0.441 52 I N 2.372 122.901 120.570 -0.068 0.000 2.307 52 I HA 0.215 4.385 4.170 0.001 0.000 0.289 52 I C -0.530 175.528 176.117 -0.098 0.000 1.021 52 I CA -0.695 60.552 61.300 -0.090 0.000 1.224 52 I CB 1.265 39.195 38.000 -0.117 0.000 1.376 52 I HN 0.247 nan 8.210 nan 0.000 0.470 53 V N 5.931 125.771 119.914 -0.123 0.000 2.461 53 V HA 0.235 4.356 4.120 0.001 0.000 0.275 53 V C 0.410 176.424 176.094 -0.134 0.000 1.047 53 V CA -0.194 62.005 62.300 -0.169 0.000 0.955 53 V CB 1.231 32.872 31.823 -0.304 0.000 0.988 53 V HN 0.672 nan 8.190 nan 0.000 0.471 54 T N 6.874 121.367 114.554 -0.103 0.000 2.794 54 T HA 0.619 4.969 4.350 0.001 0.000 0.280 54 T C -0.311 174.371 174.700 -0.031 0.000 0.987 54 T CA -0.324 61.725 62.100 -0.085 0.000 0.993 54 T CB 0.962 69.779 68.868 -0.085 0.000 0.939 54 T HN 0.353 nan 8.240 nan 0.000 0.449 55 L N 3.075 124.273 121.223 -0.043 0.000 2.296 55 L HA 0.338 4.678 4.340 0.001 0.000 0.286 55 L C 1.987 178.859 176.870 0.004 0.000 1.023 55 L CA -0.696 54.151 54.840 0.012 0.000 0.812 55 L CB 1.622 43.693 42.059 0.020 0.000 1.223 55 L HN 0.859 nan 8.230 nan 0.000 0.421 56 T N -0.317 114.276 114.554 0.065 0.000 2.904 56 T HA -0.168 4.183 4.350 0.001 0.000 0.267 56 T C 0.652 175.359 174.700 0.012 0.000 1.059 56 T CA 0.579 62.687 62.100 0.014 0.000 1.137 56 T CB -0.217 68.676 68.868 0.041 0.000 0.879 56 T HN 0.320 nan 8.240 nan 0.000 0.467 57 Y N 4.799 125.102 120.300 0.004 0.000 2.569 57 Y HA 0.261 4.812 4.550 0.001 0.000 0.332 57 Y C -1.578 174.295 175.900 -0.044 0.000 1.120 57 Y CA -3.084 55.018 58.100 0.004 0.000 1.416 57 Y CB 0.887 39.376 38.460 0.049 0.000 1.210 57 Y HN -0.010 nan 8.280 nan 0.000 0.528 58 P HA -0.198 nan 4.420 nan 0.000 0.215 58 P C -0.301 176.515 177.300 -0.807 0.000 1.157 58 P CA 1.700 64.312 63.100 -0.814 0.000 0.874 58 P CB 0.125 31.353 31.700 -0.788 0.000 0.790 59 H N -0.034 118.573 119.070 -0.771 0.000 2.597 59 H HA 0.264 4.821 4.556 0.001 0.000 0.303 59 H C 0.026 175.310 175.328 -0.074 0.000 1.057 59 H CA -0.427 55.461 56.048 -0.267 0.000 1.261 59 H CB 0.672 30.395 29.762 -0.065 0.000 1.397 59 H HN 0.008 nan 8.280 nan 0.000 0.461 60 I N 1.737 122.258 120.570 -0.081 0.000 2.382 60 I HA 0.246 4.417 4.170 0.001 0.000 0.286 60 I C 1.217 177.033 176.117 -0.502 0.000 1.002 60 I CA -0.251 60.867 61.300 -0.302 0.000 1.135 60 I CB 1.190 38.994 38.000 -0.326 0.000 1.288 60 I HN 0.939 nan 8.210 nan 0.000 0.448 61 G N 5.164 113.509 108.800 -0.758 0.000 2.227 61 G HA2 -0.229 3.732 3.960 0.001 0.000 0.168 61 G HA3 -0.229 3.732 3.960 0.001 0.000 0.168 61 G C 0.810 175.694 174.900 -0.028 0.000 1.006 61 G CA -0.258 44.575 45.100 -0.446 0.000 0.684 61 G HN 0.446 nan 8.290 nan 0.000 0.489 62 N N 0.486 119.228 118.700 0.071 0.000 2.132 62 N HA -0.129 4.612 4.740 0.001 0.000 0.191 62 N C 2.289 177.865 175.510 0.110 0.000 1.015 62 N CA 2.254 55.368 53.050 0.107 0.000 0.864 62 N CB -0.216 38.357 38.487 0.143 0.000 1.006 62 N HN 1.149 nan 8.380 nan 0.000 0.430 63 V N -4.169 115.851 119.914 0.176 0.000 3.376 63 V HA 0.559 4.680 4.120 0.001 0.000 0.313 63 V C 1.132 177.257 176.094 0.052 0.000 1.393 63 V CA 0.139 62.486 62.300 0.079 0.000 1.125 63 V CB -0.277 31.554 31.823 0.013 0.000 1.037 63 V HN 0.324 nan 8.190 nan 0.000 0.440 64 G N 1.662 110.530 108.800 0.112 0.000 2.547 64 G HA2 -0.138 3.822 3.960 0.001 0.000 0.271 64 G HA3 -0.138 3.822 3.960 0.001 0.000 0.271 64 G C 0.151 175.056 174.900 0.008 0.000 1.209 64 G CA 0.950 46.082 45.100 0.053 0.000 0.959 64 G HN 1.862 nan 8.290 nan 0.000 0.563 65 T N -2.201 112.295 114.554 -0.097 0.000 2.841 65 T HA 0.729 5.080 4.350 0.001 0.000 0.296 65 T C -0.669 173.928 174.700 -0.172 0.000 1.166 65 T CA 0.239 62.194 62.100 -0.241 0.000 1.007 65 T CB 2.199 70.736 68.868 -0.552 0.000 1.253 65 T HN 2.444 nan 8.240 nan 0.000 0.511 66 N N -1.149 117.439 118.700 -0.188 0.000 2.745 66 N HA 0.338 5.079 4.740 0.001 0.000 0.256 66 N C -0.499 174.977 175.510 -0.057 0.000 1.268 66 N CA -0.757 52.237 53.050 -0.093 0.000 0.887 66 N CB 0.806 39.225 38.487 -0.113 0.000 1.575 66 N HN 0.361 nan 8.380 nan 0.000 0.496 67 D N 0.519 120.931 120.400 0.020 0.000 2.144 67 D HA -0.088 4.552 4.640 0.001 0.000 0.199 67 D C 1.814 178.130 176.300 0.028 0.000 0.984 67 D CA 1.877 55.912 54.000 0.058 0.000 0.834 67 D CB -0.508 40.345 40.800 0.088 0.000 0.955 67 D HN 0.703 nan 8.370 nan 0.000 0.465 68 A N 0.919 123.736 122.820 -0.004 0.000 2.024 68 A HA -0.161 4.160 4.320 0.001 0.000 0.220 68 A C 1.237 178.738 177.584 -0.138 0.000 1.164 68 A CA 1.324 53.339 52.037 -0.038 0.000 0.643 68 A CB -0.164 18.789 19.000 -0.078 0.000 0.806 68 A HN 0.018 nan 8.150 nan 0.000 0.451 69 D N 0.441 120.740 120.400 -0.168 0.000 2.336 69 D HA 0.118 4.758 4.640 0.001 0.000 0.228 69 D C -0.152 176.081 176.300 -0.112 0.000 1.120 69 D CA 0.171 54.050 54.000 -0.202 0.000 0.839 69 D CB 0.049 40.674 40.800 -0.291 0.000 0.932 69 D HN 0.585 nan 8.370 nan 0.000 0.509 70 E N 0.749 120.933 120.200 -0.025 0.000 2.197 70 E HA 0.136 4.487 4.350 0.001 0.000 0.281 70 E C 0.584 177.224 176.600 0.067 0.000 0.995 70 E CA -0.309 56.118 56.400 0.045 0.000 0.808 70 E CB 1.467 31.233 29.700 0.110 0.000 1.093 70 E HN -0.086 nan 8.360 nan 0.000 0.394 71 E N 1.087 121.333 120.200 0.076 0.000 2.474 71 E HA 0.047 4.398 4.350 0.001 0.000 0.195 71 E C -0.062 176.608 176.600 0.116 0.000 1.039 71 E CA 0.134 56.583 56.400 0.080 0.000 0.881 71 E CB 0.457 30.192 29.700 0.058 0.000 0.970 71 E HN 0.500 nan 8.360 nan 0.000 0.486 72 S N -1.885 113.912 115.700 0.162 0.000 2.643 72 S HA 0.100 4.570 4.470 0.001 0.000 0.266 72 S C 0.838 175.564 174.600 0.210 0.000 1.130 72 S CA -0.037 58.287 58.200 0.208 0.000 0.817 72 S CB 0.803 64.162 63.200 0.265 0.000 1.107 72 S HN -0.068 nan 8.310 nan 0.000 0.471 73 S N -0.019 115.813 115.700 0.219 0.000 2.440 73 S HA 0.018 4.488 4.470 0.001 0.000 0.238 73 S C 0.695 175.384 174.600 0.148 0.000 1.010 73 S CA 1.201 59.504 58.200 0.172 0.000 0.972 73 S CB -0.926 62.365 63.200 0.153 0.000 0.774 73 S HN 1.181 nan 8.310 nan 0.000 0.501 74 Q N -1.140 118.730 119.800 0.117 0.000 2.707 74 Q HA 0.598 4.939 4.340 0.001 0.000 0.307 74 Q C -1.775 174.132 176.000 -0.155 0.000 0.934 74 Q CA -1.129 54.665 55.803 -0.015 0.000 0.753 74 Q CB 1.455 30.135 28.738 -0.097 0.000 1.478 74 Q HN -0.015 nan 8.270 nan 0.000 0.458 75 V N 2.543 122.323 119.914 -0.223 0.000 2.427 75 V HA 0.106 4.226 4.120 0.001 0.000 0.268 75 V C 0.667 176.640 176.094 -0.201 0.000 1.046 75 V CA -0.088 62.104 62.300 -0.181 0.000 0.970 75 V CB 0.449 32.126 31.823 -0.242 0.000 1.001 75 V HN 0.746 nan 8.190 nan 0.000 0.476 76 H N 3.062 122.179 119.070 0.077 0.000 2.547 76 H HA 0.258 4.814 4.556 0.001 0.000 0.272 76 H C 1.335 176.732 175.328 0.114 0.000 0.971 76 H CA 0.661 56.775 56.048 0.109 0.000 1.245 76 H CB 0.553 30.399 29.762 0.141 0.000 1.440 76 H HN 0.685 nan 8.280 nan 0.000 0.540 77 A N 1.357 124.284 122.820 0.178 0.000 2.498 77 A HA -0.029 4.292 4.320 0.001 0.000 0.239 77 A C 1.467 179.084 177.584 0.055 0.000 1.068 77 A CA -0.132 51.970 52.037 0.108 0.000 0.766 77 A CB 0.637 19.627 19.000 -0.017 0.000 1.003 77 A HN 0.196 nan 8.150 nan 0.000 0.497 78 Q N 0.801 120.625 119.800 0.039 0.000 2.119 78 Q HA 0.171 4.512 4.340 0.001 0.000 0.201 78 Q C 0.830 176.816 176.000 -0.024 0.000 0.972 78 Q CA 1.879 57.683 55.803 0.001 0.000 0.847 78 Q CB -0.098 28.617 28.738 -0.038 0.000 0.903 78 Q HN 1.076 nan 8.270 nan 0.000 0.433 79 G N -1.465 107.311 108.800 -0.039 0.000 2.608 79 G HA2 0.507 4.467 3.960 0.001 0.000 0.291 79 G HA3 0.507 4.467 3.960 0.001 0.000 0.291 79 G C -2.239 172.622 174.900 -0.065 0.000 1.425 79 G CA -0.502 44.568 45.100 -0.049 0.000 0.787 79 G HN 0.122 nan 8.290 nan 0.000 0.484 80 L N 0.106 121.290 121.223 -0.066 0.000 2.464 80 L HA 0.802 5.143 4.340 0.001 0.000 0.266 80 L C -1.272 175.545 176.870 -0.089 0.000 0.965 80 L CA -0.680 54.112 54.840 -0.081 0.000 0.833 80 L CB 2.279 44.302 42.059 -0.061 0.000 1.296 80 L HN 0.444 nan 8.230 nan 0.000 0.405 81 V N 6.419 126.267 119.914 -0.110 0.000 2.409 81 V HA 0.599 4.719 4.120 0.001 0.000 0.291 81 V C 0.084 176.101 176.094 -0.129 0.000 1.020 81 V CA -0.367 61.857 62.300 -0.127 0.000 0.848 81 V CB 1.351 33.074 31.823 -0.168 0.000 0.990 81 V HN 0.788 nan 8.190 nan 0.000 0.430 82 I N 2.388 122.883 120.570 -0.125 0.000 3.322 82 I HA 0.707 4.877 4.170 0.001 0.000 0.313 82 I C 0.637 176.666 176.117 -0.147 0.000 1.129 82 I CA -1.014 60.203 61.300 -0.139 0.000 0.963 82 I CB 2.512 40.425 38.000 -0.144 0.000 1.273 82 I HN 0.467 nan 8.210 nan 0.000 0.473 83 R N 1.090 121.480 120.500 -0.183 0.000 2.123 83 R HA 0.287 4.627 4.340 0.001 0.000 0.209 83 R C -0.176 176.009 176.300 -0.192 0.000 1.078 83 R CA 1.163 57.150 56.100 -0.189 0.000 1.028 83 R CB 0.085 30.244 30.300 -0.235 0.000 0.939 83 R HN 0.850 nan 8.270 nan 0.000 0.463 84 D N -0.282 119.979 120.400 -0.232 0.000 2.990 84 D HA 0.150 4.790 4.640 0.001 0.000 0.227 84 D C -1.682 174.556 176.300 -0.103 0.000 1.249 84 D CA -0.648 53.245 54.000 -0.178 0.000 0.891 84 D CB 1.688 42.308 40.800 -0.300 0.000 1.647 84 D HN 0.076 nan 8.370 nan 0.000 0.530 85 L N 5.347 126.539 121.223 -0.051 0.000 2.262 85 L HA 0.479 4.819 4.340 0.001 0.000 0.288 85 L C -2.279 174.599 176.870 0.012 0.000 1.035 85 L CA -1.223 53.594 54.840 -0.038 0.000 0.820 85 L CB 1.259 43.289 42.059 -0.048 0.000 1.204 85 L HN 0.195 nan 8.230 nan 0.000 0.424 86 P HA -0.016 nan 4.420 nan 0.000 0.269 86 P C 0.700 178.006 177.300 0.010 0.000 1.209 86 P CA -0.406 62.715 63.100 0.034 0.000 0.776 86 P CB 0.836 32.542 31.700 0.011 0.000 0.876 87 L N 1.791 123.018 121.223 0.007 0.000 2.042 87 L HA -0.051 4.290 4.340 0.001 0.000 0.210 87 L C 1.405 178.278 176.870 0.006 0.000 1.076 87 L CA 1.723 56.566 54.840 0.005 0.000 0.749 87 L CB -1.034 41.026 42.059 0.003 0.000 0.893 87 L HN 0.516 nan 8.230 nan 0.000 0.432 88 I N -5.035 115.537 120.570 0.003 0.000 2.969 88 I HA 0.717 4.888 4.170 0.001 0.000 0.307 88 I C -0.557 175.567 176.117 0.011 0.000 1.149 88 I CA -1.214 60.092 61.300 0.009 0.000 1.008 88 I CB 2.002 40.009 38.000 0.011 0.000 1.232 88 I HN -0.207 nan 8.210 nan 0.000 0.435 89 A N 2.459 125.291 122.820 0.019 0.000 2.309 89 A HA 0.666 4.986 4.320 0.001 0.000 0.298 89 A C -0.079 177.522 177.584 0.029 0.000 1.165 89 A CA -0.406 51.648 52.037 0.028 0.000 0.821 89 A CB 0.920 19.938 19.000 0.030 0.000 1.102 89 A HN 0.717 nan 8.150 nan 0.000 0.500 90 S N 2.869 118.589 115.700 0.034 0.000 2.259 90 S HA 0.438 4.908 4.470 0.001 0.000 0.181 90 S C -0.913 173.718 174.600 0.051 0.000 1.589 90 S CA -0.696 57.528 58.200 0.040 0.000 1.234 90 S CB -0.498 62.724 63.200 0.036 0.000 1.119 90 S HN 0.828 nan 8.310 nan 0.000 0.458 91 N N 2.710 121.435 118.700 0.041 0.000 2.431 91 N HA 0.142 4.883 4.740 0.001 0.000 0.275 91 N C 0.391 175.898 175.510 -0.006 0.000 1.091 91 N CA -0.571 52.498 53.050 0.030 0.000 0.922 91 N CB 0.923 39.378 38.487 -0.053 0.000 1.666 91 N HN 0.393 nan 8.380 nan 0.000 0.484 92 F N 3.244 123.216 119.950 0.037 0.000 2.494 92 F HA 0.136 4.664 4.527 0.001 0.000 0.298 92 F C 1.464 177.294 175.800 0.050 0.000 1.106 92 F CA 0.758 58.783 58.000 0.042 0.000 1.452 92 F CB -0.092 38.935 39.000 0.045 0.000 1.085 92 F HN 0.389 nan 8.300 nan 0.000 0.569 93 R N 0.343 120.315 120.500 -0.881 0.000 2.254 93 R HA 0.021 4.362 4.340 0.001 0.000 0.195 93 R C 0.397 176.542 176.300 -0.258 0.000 0.957 93 R CA 0.212 55.938 56.100 -0.623 0.000 1.024 93 R CB -0.553 29.333 30.300 -0.691 0.000 0.952 93 R HN 0.264 nan 8.270 nan 0.000 0.484 94 N N 1.334 119.924 118.700 -0.184 0.000 2.412 94 N HA -0.080 4.661 4.740 0.001 0.000 0.254 94 N C 0.499 175.983 175.510 -0.044 0.000 1.232 94 N CA 0.761 53.756 53.050 -0.091 0.000 0.880 94 N CB 0.891 39.353 38.487 -0.043 0.000 1.076 94 N HN 0.066 nan 8.380 nan 0.000 0.458 95 T N -0.226 114.315 114.554 -0.021 0.000 3.043 95 T HA 0.254 4.604 4.350 0.001 0.000 0.272 95 T C 0.005 174.731 174.700 0.043 0.000 0.990 95 T CA -0.475 61.636 62.100 0.017 0.000 0.897 95 T CB -0.134 68.752 68.868 0.029 0.000 1.111 95 T HN 0.636 nan 8.240 nan 0.000 0.529 96 E N 1.942 122.168 120.200 0.042 0.000 2.537 96 E HA 0.175 4.526 4.350 0.001 0.000 0.301 96 E C -1.686 174.952 176.600 0.065 0.000 0.990 96 E CA -0.748 55.698 56.400 0.076 0.000 0.828 96 E CB 1.261 31.048 29.700 0.146 0.000 1.243 96 E HN 0.333 nan 8.360 nan 0.000 0.414 97 D N 3.730 124.170 120.400 0.066 0.000 2.378 97 D HA -0.064 4.576 4.640 0.001 0.000 0.238 97 D C 1.152 177.500 176.300 0.080 0.000 1.180 97 D CA -0.450 53.583 54.000 0.055 0.000 0.895 97 D CB 1.210 42.036 40.800 0.043 0.000 1.192 97 D HN 0.401 nan 8.370 nan 0.000 0.438 98 L N 1.959 123.210 121.223 0.047 0.000 2.012 98 L HA -0.212 4.129 4.340 0.001 0.000 0.210 98 L C 2.557 179.495 176.870 0.113 0.000 1.073 98 L CA 2.002 56.876 54.840 0.055 0.000 0.748 98 L CB -1.301 40.722 42.059 -0.060 0.000 0.891 98 L HN 0.651 nan 8.230 nan 0.000 0.431 99 S N -1.359 114.380 115.700 0.065 0.000 2.359 99 S HA -0.205 4.265 4.470 0.001 0.000 0.224 99 S C 2.096 176.752 174.600 0.092 0.000 1.035 99 S CA 1.705 59.942 58.200 0.062 0.000 1.018 99 S CB -0.377 62.842 63.200 0.032 0.000 0.876 99 S HN 0.672 nan 8.310 nan 0.000 0.448 100 S N -0.025 115.737 115.700 0.103 0.000 2.370 100 S HA -0.129 4.342 4.470 0.001 0.000 0.226 100 S C 1.577 176.267 174.600 0.151 0.000 1.033 100 S CA 1.522 59.785 58.200 0.105 0.000 1.011 100 S CB -0.692 62.566 63.200 0.095 0.000 0.852 100 S HN 0.724 nan 8.310 nan 0.000 0.457 101 Y N 2.165 122.506 120.300 0.069 0.000 2.181 101 Y HA -0.099 4.452 4.550 0.001 0.000 0.288 101 Y C 1.886 177.880 175.900 0.157 0.000 1.146 101 Y CA 1.245 59.419 58.100 0.123 0.000 1.164 101 Y CB -0.384 38.135 38.460 0.098 0.000 0.982 101 Y HN 0.142 nan 8.280 nan 0.000 0.515 102 L N -0.191 121.165 121.223 0.221 0.000 2.056 102 L HA -0.222 4.118 4.340 0.001 0.000 0.207 102 L C 2.401 179.297 176.870 0.043 0.000 1.078 102 L CA 1.658 56.564 54.840 0.110 0.000 0.749 102 L CB -0.507 41.613 42.059 0.102 0.000 0.901 102 L HN 0.080 nan 8.230 nan 0.000 0.433 103 K N -0.208 120.215 120.400 0.039 0.000 2.026 103 K HA -0.207 4.114 4.320 0.001 0.000 0.208 103 K C 2.245 178.824 176.600 -0.033 0.000 1.048 103 K CA 1.242 57.532 56.287 0.006 0.000 0.929 103 K CB -0.233 32.274 32.500 0.011 0.000 0.713 103 K HN 0.137 nan 8.250 nan 0.000 0.439 104 R N 0.545 121.013 120.500 -0.053 0.000 2.133 104 R HA -0.190 4.150 4.340 0.001 0.000 0.247 104 R C 1.231 177.357 176.300 -0.290 0.000 1.151 104 R CA 1.612 57.621 56.100 -0.152 0.000 0.971 104 R CB -0.146 30.060 30.300 -0.155 0.000 0.866 104 R HN 0.403 nan 8.270 nan 0.000 0.447 105 H N 0.264 119.199 119.070 -0.225 0.000 2.517 105 H HA 0.118 4.674 4.556 0.001 0.000 0.282 105 H C -0.031 175.220 175.328 -0.129 0.000 1.023 105 H CA -0.045 55.873 56.048 -0.217 0.000 1.169 105 H CB 0.072 29.633 29.762 -0.336 0.000 1.454 105 H HN 0.311 nan 8.280 nan 0.000 0.556 106 N N 1.217 119.900 118.700 -0.029 0.000 2.714 106 N HA -0.173 4.568 4.740 0.001 0.000 0.252 106 N C -0.558 174.952 175.510 0.001 0.000 1.014 106 N CA 0.471 53.510 53.050 -0.018 0.000 0.735 106 N CB -0.864 37.604 38.487 -0.031 0.000 0.924 106 N HN 0.330 nan 8.380 nan 0.000 0.540 107 I N 0.792 121.370 120.570 0.013 0.000 2.336 107 I HA 0.235 4.405 4.170 0.001 0.000 0.292 107 I C 0.998 177.116 176.117 0.003 0.000 0.991 107 I CA -0.636 60.670 61.300 0.010 0.000 1.227 107 I CB 1.379 39.389 38.000 0.017 0.000 1.366 107 I HN -0.267 nan 8.210 nan 0.000 0.466 108 V N 5.945 125.856 119.914 -0.006 0.000 2.455 108 V HA 0.576 4.696 4.120 0.001 0.000 0.273 108 V C 0.587 176.670 176.094 -0.019 0.000 1.045 108 V CA -0.192 62.100 62.300 -0.012 0.000 0.976 108 V CB 0.841 32.654 31.823 -0.016 0.000 0.993 108 V HN 0.940 nan 8.190 nan 0.000 0.475 109 A N 6.075 128.884 122.820 -0.018 0.000 2.515 109 A HA 0.893 5.213 4.320 0.001 0.000 0.298 109 A C -1.084 176.482 177.584 -0.032 0.000 1.059 109 A CA -0.556 51.464 52.037 -0.029 0.000 0.698 109 A CB 1.701 20.688 19.000 -0.022 0.000 1.289 109 A HN 0.825 nan 8.150 nan 0.000 0.404 110 I N 0.937 121.479 120.570 -0.046 0.000 2.647 110 I HA 0.783 4.954 4.170 0.001 0.000 0.295 110 I C -0.106 175.978 176.117 -0.055 0.000 1.078 110 I CA -0.648 60.627 61.300 -0.042 0.000 1.048 110 I CB 1.911 39.887 38.000 -0.039 0.000 1.239 110 I HN 0.948 nan 8.210 nan 0.000 0.421 111 A N 4.025 126.818 122.820 -0.044 0.000 2.347 111 A HA 0.639 4.960 4.320 0.001 0.000 0.301 111 A C -0.495 177.065 177.584 -0.040 0.000 1.163 111 A CA -0.202 51.801 52.037 -0.057 0.000 0.860 111 A CB 0.680 19.646 19.000 -0.057 0.000 1.367 111 A HN 0.842 nan 8.150 nan 0.000 0.461 112 D N -1.471 118.897 120.400 -0.053 0.000 2.800 112 D HA -0.171 4.470 4.640 0.001 0.000 0.232 112 D C -0.216 176.079 176.300 -0.010 0.000 1.137 112 D CA 1.689 55.669 54.000 -0.035 0.000 0.718 112 D CB -1.977 38.814 40.800 -0.015 0.000 1.084 112 D HN 0.850 nan 8.370 nan 0.000 0.432 113 I N -3.595 116.961 120.570 -0.022 0.000 2.957 113 I HA 0.512 4.683 4.170 0.001 0.000 0.310 113 I C 0.117 176.237 176.117 0.004 0.000 1.063 113 I CA -0.989 60.331 61.300 0.033 0.000 1.033 113 I CB 1.471 39.513 38.000 0.070 0.000 1.230 113 I HN -0.292 nan 8.210 nan 0.000 0.447 114 D N 2.709 123.159 120.400 0.083 0.000 2.498 114 D HA 0.049 4.689 4.640 0.001 0.000 0.229 114 D C 1.288 177.578 176.300 -0.017 0.000 1.188 114 D CA 0.484 54.509 54.000 0.043 0.000 1.028 114 D CB 0.349 41.207 40.800 0.098 0.000 1.087 114 D HN 0.812 nan 8.370 nan 0.000 0.510 115 T N 0.511 114.998 114.554 -0.111 0.000 2.929 115 T HA -0.220 4.131 4.350 0.001 0.000 0.271 115 T C 1.823 176.413 174.700 -0.183 0.000 1.085 115 T CA 0.817 62.806 62.100 -0.184 0.000 1.125 115 T CB 0.047 68.810 68.868 -0.176 0.000 0.874 115 T HN 0.332 nan 8.240 nan 0.000 0.494 116 R N 1.306 121.724 120.500 -0.137 0.000 2.093 116 R HA 0.121 4.461 4.340 0.001 0.000 0.224 116 R C 2.570 178.787 176.300 -0.138 0.000 1.101 116 R CA 0.999 57.007 56.100 -0.153 0.000 0.979 116 R CB -0.209 30.022 30.300 -0.116 0.000 0.877 116 R HN 0.416 nan 8.270 nan 0.000 0.441 117 K N 0.417 120.784 120.400 -0.055 0.000 2.057 117 K HA -0.152 4.168 4.320 0.001 0.000 0.206 117 K C 1.982 178.596 176.600 0.023 0.000 1.050 117 K CA 1.271 57.567 56.287 0.015 0.000 0.935 117 K CB -0.144 32.431 32.500 0.125 0.000 0.715 117 K HN 0.190 nan 8.250 nan 0.000 0.439 118 L N 1.599 122.804 121.223 -0.030 0.000 1.994 118 L HA -0.150 4.191 4.340 0.001 0.000 0.208 118 L C 2.027 178.777 176.870 -0.201 0.000 1.071 118 L CA 2.102 56.839 54.840 -0.172 0.000 0.745 118 L CB -1.108 40.628 42.059 -0.540 0.000 0.892 118 L HN 0.167 nan 8.230 nan 0.000 0.431 119 T N -0.021 114.340 114.554 -0.321 0.000 2.684 119 T HA -0.203 4.147 4.350 0.001 0.000 0.267 119 T C 1.982 176.360 174.700 -0.537 0.000 1.036 119 T CA 1.762 63.492 62.100 -0.616 0.000 1.148 119 T CB -0.240 68.166 68.868 -0.770 0.000 0.863 119 T HN 0.368 nan 8.240 nan 0.000 0.436 120 R N 0.198 120.493 120.500 -0.342 0.000 2.105 120 R HA -0.028 4.313 4.340 0.001 0.000 0.239 120 R C 2.389 178.592 176.300 -0.161 0.000 1.135 120 R CA 0.980 56.934 56.100 -0.243 0.000 0.967 120 R CB -0.572 29.636 30.300 -0.154 0.000 0.861 120 R HN 0.260 nan 8.270 nan 0.000 0.442 121 L N 0.931 122.094 121.223 -0.101 0.000 2.072 121 L HA -0.083 4.258 4.340 0.001 0.000 0.205 121 L C 2.005 178.859 176.870 -0.026 0.000 1.079 121 L CA 1.505 56.327 54.840 -0.029 0.000 0.752 121 L CB -0.244 41.845 42.059 0.050 0.000 0.906 121 L HN 0.091 nan 8.230 nan 0.000 0.436 122 L N -0.719 120.481 121.223 -0.038 0.000 2.141 122 L HA -0.158 4.183 4.340 0.001 0.000 0.209 122 L C 2.744 179.595 176.870 -0.032 0.000 1.094 122 L CA 1.216 56.076 54.840 0.034 0.000 0.763 122 L CB -0.555 41.598 42.059 0.158 0.000 0.908 122 L HN 0.319 nan 8.230 nan 0.000 0.437 123 R N 0.072 120.444 120.500 -0.213 0.000 2.075 123 R HA -0.148 4.192 4.340 0.001 0.000 0.232 123 R C 2.075 178.303 176.300 -0.121 0.000 1.126 123 R CA 1.225 57.055 56.100 -0.450 0.000 0.963 123 R CB 0.085 30.088 30.300 -0.494 0.000 0.858 123 R HN 0.235 nan 8.270 nan 0.000 0.435 124 E N 0.579 120.741 120.200 -0.064 0.000 2.112 124 E HA -0.080 4.271 4.350 0.001 0.000 0.190 124 E C 1.502 178.131 176.600 0.048 0.000 0.979 124 E CA 1.196 57.599 56.400 0.006 0.000 0.814 124 E CB 0.189 29.881 29.700 -0.012 0.000 0.762 124 E HN 0.328 nan 8.360 nan 0.000 0.460 125 K N -0.633 119.795 120.400 0.046 0.000 2.354 125 K HA 0.239 4.560 4.320 0.001 0.000 0.194 125 K C 0.476 177.127 176.600 0.085 0.000 1.038 125 K CA 0.465 56.787 56.287 0.059 0.000 1.052 125 K CB 1.167 33.694 32.500 0.044 0.000 0.861 125 K HN 0.157 nan 8.250 nan 0.000 0.535 126 G N 1.114 109.989 108.800 0.124 0.000 2.663 126 G HA2 -0.052 3.909 3.960 0.001 0.000 0.686 126 G HA3 -0.052 3.909 3.960 0.001 0.000 0.686 126 G C -0.573 174.404 174.900 0.128 0.000 1.288 126 G CA -0.759 44.437 45.100 0.159 0.000 0.836 126 G HN 0.249 nan 8.290 nan 0.000 0.584 127 A N 0.301 123.197 122.820 0.127 0.000 2.561 127 A HA 0.512 4.833 4.320 0.001 0.000 0.234 127 A C 0.685 178.309 177.584 0.067 0.000 1.055 127 A CA 1.293 53.382 52.037 0.087 0.000 0.756 127 A CB 0.221 19.250 19.000 0.048 0.000 0.986 127 A HN 0.875 nan 8.150 nan 0.000 0.505 128 Q N 0.799 120.633 119.800 0.057 0.000 2.423 128 Q HA 0.307 4.647 4.340 0.001 0.000 0.278 128 Q C -1.023 175.006 176.000 0.047 0.000 1.097 128 Q CA -1.081 54.757 55.803 0.058 0.000 0.809 128 Q CB 1.853 30.625 28.738 0.057 0.000 1.391 128 Q HN 0.858 nan 8.270 nan 0.000 0.428 129 N N -0.213 118.530 118.700 0.072 0.000 2.495 129 N HA 0.673 5.414 4.740 0.001 0.000 0.280 129 N C -0.437 175.076 175.510 0.005 0.000 1.168 129 N CA -0.035 53.041 53.050 0.043 0.000 0.978 129 N CB 1.639 40.237 38.487 0.186 0.000 1.191 129 N HN 0.752 nan 8.380 nan 0.000 0.497 130 G N -1.367 107.394 108.800 -0.066 0.000 2.649 130 G HA2 0.505 4.465 3.960 0.001 0.000 0.290 130 G HA3 0.505 4.465 3.960 0.001 0.000 0.290 130 G C -1.704 173.152 174.900 -0.074 0.000 1.426 130 G CA -0.399 44.679 45.100 -0.037 0.000 0.794 130 G HN 0.690 nan 8.290 nan 0.000 0.483 131 C N 0.055 119.331 119.300 -0.041 0.000 2.797 131 C HA 0.853 5.314 4.460 0.001 0.000 0.306 131 C C -0.843 174.124 174.990 -0.038 0.000 1.207 131 C CA -0.724 58.265 59.018 -0.048 0.000 1.507 131 C CB 0.287 28.015 27.740 -0.019 0.000 2.028 131 C HN 0.659 nan 8.230 nan 0.000 0.475 132 I N 4.905 125.450 120.570 -0.043 0.000 2.433 132 I HA 0.519 4.689 4.170 0.001 0.000 0.292 132 I C -0.520 175.583 176.117 -0.024 0.000 1.001 132 I CA -0.423 60.856 61.300 -0.036 0.000 1.119 132 I CB 1.605 39.578 38.000 -0.045 0.000 1.289 132 I HN 0.536 nan 8.210 nan 0.000 0.438 133 I N 5.357 125.917 120.570 -0.017 0.000 2.465 133 I HA 0.658 4.829 4.170 0.001 0.000 0.291 133 I C -0.254 175.862 176.117 -0.003 0.000 1.014 133 I CA -0.412 60.884 61.300 -0.007 0.000 1.093 133 I CB 2.034 40.034 38.000 0.001 0.000 1.267 133 I HN 0.606 nan 8.210 nan 0.000 0.431 134 A N 4.492 127.311 122.820 -0.001 0.000 2.353 134 A HA 0.967 5.287 4.320 0.001 0.000 0.299 134 A C -0.261 177.326 177.584 0.005 0.000 1.089 134 A CA -0.180 51.858 52.037 0.002 0.000 0.736 134 A CB 1.385 20.384 19.000 -0.002 0.000 1.195 134 A HN 0.963 nan 8.150 nan 0.000 0.447 135 G N 0.963 109.769 108.800 0.009 0.000 2.333 135 G HA2 0.363 4.324 3.960 0.001 0.000 0.288 135 G HA3 0.363 4.324 3.960 0.001 0.000 0.288 135 G C -0.248 174.659 174.900 0.012 0.000 1.286 135 G CA 0.184 45.289 45.100 0.009 0.000 0.865 135 G HN 0.367 nan 8.290 nan 0.000 0.506 136 D N 0.043 120.450 120.400 0.010 0.000 2.156 136 D HA -0.082 4.559 4.640 0.001 0.000 0.190 136 D C 0.994 177.303 176.300 0.014 0.000 0.998 136 D CA 1.665 55.671 54.000 0.011 0.000 0.842 136 D CB -0.007 40.798 40.800 0.008 0.000 0.974 136 D HN 0.329 nan 8.370 nan 0.000 0.447 137 N N 0.061 118.769 118.700 0.015 0.000 2.790 137 N HA 0.247 4.987 4.740 0.001 0.000 0.256 137 N C -2.684 172.840 175.510 0.023 0.000 1.409 137 N CA -0.886 52.175 53.050 0.019 0.000 0.799 137 N CB 1.794 40.290 38.487 0.014 0.000 1.170 137 N HN -0.043 nan 8.380 nan 0.000 0.507 138 P HA -0.036 nan 4.420 nan 0.000 0.258 138 P C -0.617 176.704 177.300 0.035 0.000 1.187 138 P CA 0.164 63.281 63.100 0.030 0.000 0.767 138 P CB 0.446 32.166 31.700 0.033 0.000 0.770 139 D N 2.728 123.143 120.400 0.025 0.000 2.336 139 D HA 0.292 4.932 4.640 0.001 0.000 0.249 139 D C 1.240 177.555 176.300 0.025 0.000 1.213 139 D CA -0.243 53.772 54.000 0.026 0.000 0.870 139 D CB 0.901 41.713 40.800 0.019 0.000 1.076 139 D HN 0.271 nan 8.370 nan 0.000 0.483 140 A N 4.028 126.867 122.820 0.033 0.000 1.902 140 A HA -0.047 4.273 4.320 0.001 0.000 0.217 140 A C 2.072 179.667 177.584 0.019 0.000 1.181 140 A CA 1.699 53.752 52.037 0.027 0.000 0.623 140 A CB -0.631 18.398 19.000 0.048 0.000 0.818 140 A HN 0.637 nan 8.150 nan 0.000 0.443 141 A N -0.728 122.104 122.820 0.020 0.000 2.015 141 A HA 0.079 4.399 4.320 0.001 0.000 0.219 141 A C 2.072 179.667 177.584 0.018 0.000 1.163 141 A CA 1.567 53.614 52.037 0.018 0.000 0.646 141 A CB -0.471 18.539 19.000 0.016 0.000 0.806 141 A HN 0.678 nan 8.150 nan 0.000 0.448 142 L N -0.180 121.054 121.223 0.018 0.000 2.005 142 L HA 0.046 4.386 4.340 0.001 0.000 0.207 142 L C 2.594 179.476 176.870 0.020 0.000 1.072 142 L CA 2.214 57.066 54.840 0.019 0.000 0.744 142 L CB -1.089 40.981 42.059 0.018 0.000 0.895 142 L HN 0.294 nan 8.230 nan 0.000 0.433 143 A N -0.305 122.525 122.820 0.016 0.000 1.892 143 A HA -0.245 4.076 4.320 0.001 0.000 0.218 143 A C 2.284 179.879 177.584 0.019 0.000 1.188 143 A CA 2.153 54.197 52.037 0.012 0.000 0.631 143 A CB -1.206 17.796 19.000 0.003 0.000 0.822 143 A HN 0.519 nan 8.150 nan 0.000 0.447 144 L N 0.006 121.240 121.223 0.019 0.000 2.079 144 L HA -0.172 4.169 4.340 0.001 0.000 0.210 144 L C 2.210 179.099 176.870 0.033 0.000 1.081 144 L CA 2.553 57.407 54.840 0.024 0.000 0.752 144 L CB -0.716 41.355 42.059 0.019 0.000 0.896 144 L HN 0.600 nan 8.230 nan 0.000 0.433 145 E N -0.466 119.753 120.200 0.031 0.000 2.023 145 E HA -0.284 4.066 4.350 0.001 0.000 0.196 145 E C 2.183 178.813 176.600 0.051 0.000 1.003 145 E CA 1.724 58.146 56.400 0.036 0.000 0.809 145 E CB -0.056 29.662 29.700 0.031 0.000 0.755 145 E HN 0.491 nan 8.360 nan 0.000 0.449 146 K N -0.038 120.392 120.400 0.050 0.000 2.059 146 K HA -0.215 4.105 4.320 0.001 0.000 0.212 146 K C 2.142 178.798 176.600 0.093 0.000 1.050 146 K CA 1.331 57.659 56.287 0.067 0.000 0.927 146 K CB -0.236 32.292 32.500 0.047 0.000 0.714 146 K HN 0.130 nan 8.250 nan 0.000 0.447 147 A N 1.500 124.360 122.820 0.067 0.000 1.902 147 A HA -0.156 4.165 4.320 0.001 0.000 0.217 147 A C 2.039 179.698 177.584 0.124 0.000 1.181 147 A CA 1.226 53.310 52.037 0.078 0.000 0.623 147 A CB -0.336 18.691 19.000 0.044 0.000 0.818 147 A HN 0.199 nan 8.150 nan 0.000 0.443 148 R N -0.744 119.811 120.500 0.092 0.000 2.148 148 R HA -0.017 4.324 4.340 0.001 0.000 0.227 148 R C 2.233 178.587 176.300 0.090 0.000 1.103 148 R CA 1.053 57.203 56.100 0.083 0.000 0.983 148 R CB -0.331 30.002 30.300 0.055 0.000 0.874 148 R HN 0.519 nan 8.270 nan 0.000 0.451 149 A N 0.756 123.637 122.820 0.101 0.000 2.072 149 A HA -0.046 4.274 4.320 0.001 0.000 0.216 149 A C 0.642 178.291 177.584 0.108 0.000 1.156 149 A CA -0.206 51.883 52.037 0.087 0.000 0.701 149 A CB -0.254 18.793 19.000 0.078 0.000 0.816 149 A HN 0.210 nan 8.150 nan 0.000 0.458 150 F N 1.759 121.723 119.950 0.022 0.000 2.612 150 F HA 0.159 4.687 4.527 0.001 0.000 0.389 150 F C -1.149 174.668 175.800 0.027 0.000 1.055 150 F CA -1.831 56.184 58.000 0.026 0.000 1.232 150 F CB 0.747 39.764 39.000 0.028 0.000 1.044 150 F HN 0.047 nan 8.300 nan 0.000 0.560 151 P HA 0.105 nan 4.420 nan 0.000 0.218 151 P C 0.202 177.211 177.300 -0.485 0.000 1.149 151 P CA 1.459 64.239 63.100 -0.533 0.000 0.817 151 P CB -0.237 31.180 31.700 -0.470 0.000 0.785 152 G N -0.894 107.403 108.800 -0.838 0.000 2.675 152 G HA2 -0.167 3.793 3.960 0.001 0.000 0.686 152 G HA3 -0.167 3.793 3.960 0.001 0.000 0.686 152 G C 0.180 175.032 174.900 -0.080 0.000 1.215 152 G CA -0.484 44.506 45.100 -0.183 0.000 0.777 152 G HN 0.176 nan 8.290 nan 0.000 0.638 153 L N 0.384 121.701 121.223 0.157 0.000 2.341 153 L HA 0.119 4.460 4.340 0.001 0.000 0.214 153 L C 1.658 178.693 176.870 0.276 0.000 1.115 153 L CA 0.291 55.266 54.840 0.224 0.000 0.820 153 L CB -0.252 41.986 42.059 0.299 0.000 0.944 153 L HN 0.648 nan 8.230 nan 0.000 0.452 154 N N 0.802 119.631 118.700 0.214 0.000 2.414 154 N HA 0.047 4.787 4.740 0.001 0.000 0.268 154 N C 1.070 176.648 175.510 0.114 0.000 1.286 154 N CA 0.648 53.842 53.050 0.241 0.000 0.896 154 N CB 0.345 38.914 38.487 0.137 0.000 1.093 154 N HN 0.324 nan 8.380 nan 0.000 0.480 155 G N 3.278 112.123 108.800 0.075 0.000 2.148 155 G HA2 -0.305 3.655 3.960 0.001 0.000 0.254 155 G HA3 -0.305 3.655 3.960 0.001 0.000 0.254 155 G C 0.089 174.967 174.900 -0.036 0.000 0.981 155 G CA 0.066 45.153 45.100 -0.022 0.000 0.670 155 G HN 0.591 nan 8.290 nan 0.000 0.528 156 M N 1.450 121.046 119.600 -0.007 0.000 2.157 156 M HA 0.404 4.884 4.480 0.001 0.000 0.354 156 M C -0.735 175.548 176.300 -0.028 0.000 1.170 156 M CA -0.690 54.606 55.300 -0.007 0.000 1.060 156 M CB 0.822 33.437 32.600 0.024 0.000 1.615 156 M HN 0.080 nan 8.290 nan 0.000 0.460 157 D N 5.289 125.677 120.400 -0.019 0.000 2.365 157 D HA 0.201 4.841 4.640 0.001 0.000 0.237 157 D C 0.159 176.482 176.300 0.038 0.000 1.190 157 D CA 0.063 54.057 54.000 -0.010 0.000 0.867 157 D CB 0.696 41.515 40.800 0.032 0.000 1.050 157 D HN 0.746 nan 8.370 nan 0.000 0.491 158 L N 3.111 124.356 121.223 0.036 0.000 2.609 158 L HA 0.199 4.539 4.340 0.001 0.000 0.230 158 L C 2.331 179.257 176.870 0.094 0.000 1.087 158 L CA 0.149 55.034 54.840 0.075 0.000 0.874 158 L CB 0.088 42.201 42.059 0.090 0.000 1.114 158 L HN 0.427 nan 8.230 nan 0.000 0.488 159 A N 1.726 124.602 122.820 0.093 0.000 1.940 159 A HA -0.242 4.078 4.320 0.001 0.000 0.219 159 A C 2.206 179.916 177.584 0.211 0.000 1.176 159 A CA 2.090 54.227 52.037 0.168 0.000 0.631 159 A CB -0.360 18.744 19.000 0.174 0.000 0.814 159 A HN 0.527 nan 8.150 nan 0.000 0.446 160 K N -0.584 119.936 120.400 0.200 0.000 2.365 160 K HA -0.026 4.294 4.320 0.001 0.000 0.199 160 K C 1.163 177.819 176.600 0.093 0.000 1.045 160 K CA 1.191 57.554 56.287 0.126 0.000 0.962 160 K CB 0.004 32.542 32.500 0.064 0.000 0.759 160 K HN 0.376 nan 8.250 nan 0.000 0.469 161 E N 1.267 121.531 120.200 0.106 0.000 2.112 161 E HA -0.092 4.259 4.350 0.001 0.000 0.190 161 E C 2.247 178.916 176.600 0.116 0.000 0.979 161 E CA 1.537 57.997 56.400 0.100 0.000 0.814 161 E CB 0.054 29.816 29.700 0.104 0.000 0.762 161 E HN 0.413 nan 8.360 nan 0.000 0.460 162 V N -1.158 118.832 119.914 0.127 0.000 3.307 162 V HA 0.103 4.223 4.120 0.001 0.000 0.253 162 V C 1.498 177.669 176.094 0.128 0.000 1.149 162 V CA 0.319 62.700 62.300 0.136 0.000 1.112 162 V CB -0.258 31.622 31.823 0.095 0.000 0.777 162 V HN -0.006 nan 8.190 nan 0.000 0.464 163 T N 1.461 116.090 114.554 0.126 0.000 2.788 163 T HA 0.104 4.455 4.350 0.001 0.000 0.333 163 T C 0.471 175.238 174.700 0.111 0.000 1.090 163 T CA 1.158 63.328 62.100 0.117 0.000 1.094 163 T CB 0.525 69.466 68.868 0.123 0.000 0.999 163 T HN 0.727 nan 8.240 nan 0.000 0.549 164 T N 1.232 115.858 114.554 0.119 0.000 2.868 164 T HA 0.506 4.857 4.350 0.001 0.000 0.292 164 T C 1.229 175.989 174.700 0.099 0.000 1.028 164 T CA -0.103 62.087 62.100 0.150 0.000 1.059 164 T CB 0.323 69.366 68.868 0.292 0.000 0.991 164 T HN 0.726 nan 8.240 nan 0.000 0.531 165 A N 3.664 126.540 122.820 0.095 0.000 1.843 165 A HA 0.208 4.529 4.320 0.001 0.000 0.213 165 A C 0.910 178.531 177.584 0.063 0.000 1.202 165 A CA 0.870 52.945 52.037 0.064 0.000 0.607 165 A CB -0.296 18.736 19.000 0.054 0.000 0.847 165 A HN 0.875 nan 8.150 nan 0.000 0.445 166 E N -1.403 118.853 120.200 0.093 0.000 2.281 166 E HA 0.628 4.978 4.350 0.001 0.000 0.257 166 E C -0.495 176.190 176.600 0.142 0.000 0.971 166 E CA -0.690 55.766 56.400 0.092 0.000 0.839 166 E CB 1.502 31.257 29.700 0.091 0.000 1.238 166 E HN 0.408 nan 8.360 nan 0.000 0.412 167 A N 0.808 123.687 122.820 0.098 0.000 2.286 167 A HA 0.593 4.913 4.320 0.001 0.000 0.286 167 A C -1.139 176.553 177.584 0.180 0.000 1.097 167 A CA -0.137 51.938 52.037 0.064 0.000 0.821 167 A CB 0.072 19.062 19.000 -0.016 0.000 1.076 167 A HN 0.613 nan 8.150 nan 0.000 0.490 168 Y N -1.443 118.889 120.300 0.053 0.000 2.670 168 Y HA 0.719 5.269 4.550 0.001 0.000 0.334 168 Y C -0.366 175.601 175.900 0.112 0.000 1.185 168 Y CA -0.910 57.236 58.100 0.076 0.000 1.053 168 Y CB 0.746 39.258 38.460 0.087 0.000 1.298 168 Y HN 0.543 nan 8.280 nan 0.000 0.459 169 S N 1.921 117.780 115.700 0.265 0.000 2.508 169 S HA 0.440 4.911 4.470 0.001 0.000 0.284 169 S C -1.691 173.120 174.600 0.353 0.000 1.192 169 S CA -0.482 57.839 58.200 0.201 0.000 1.070 169 S CB 0.457 63.726 63.200 0.115 0.000 1.004 169 S HN 0.713 nan 8.310 nan 0.000 0.493 170 W N 4.679 126.048 121.300 0.115 0.000 2.538 170 W HA 0.398 5.059 4.660 0.001 0.000 0.322 170 W C -0.395 176.177 176.519 0.088 0.000 1.028 170 W CA -0.734 56.697 57.345 0.144 0.000 1.228 170 W CB 1.457 31.003 29.460 0.145 0.000 1.356 170 W HN 0.763 nan 8.180 nan 0.000 0.452 171 T N 0.965 115.471 114.554 -0.080 0.000 3.460 171 T HA 0.141 4.492 4.350 0.001 0.000 0.304 171 T C -0.216 174.450 174.700 -0.056 0.000 0.991 171 T CA -0.200 61.916 62.100 0.026 0.000 0.975 171 T CB 0.292 69.159 68.868 -0.001 0.000 1.196 171 T HN 0.490 nan 8.240 nan 0.000 0.490 172 Q N 0.840 120.510 119.800 -0.217 0.000 2.271 172 Q HA 0.629 4.969 4.340 0.001 0.000 0.258 172 Q C 0.181 176.326 176.000 0.241 0.000 0.936 172 Q CA -0.599 55.147 55.803 -0.095 0.000 0.909 172 Q CB 1.410 29.933 28.738 -0.358 0.000 1.253 172 Q HN 0.539 nan 8.270 nan 0.000 0.440 173 G N 1.807 110.697 108.800 0.150 0.000 2.531 173 G HA2 0.330 4.290 3.960 0.001 0.000 0.281 173 G HA3 0.330 4.290 3.960 0.001 0.000 0.281 173 G C -0.577 174.426 174.900 0.171 0.000 1.382 173 G CA -0.528 44.668 45.100 0.159 0.000 1.045 173 G HN 0.646 nan 8.290 nan 0.000 0.533 174 S N -1.141 114.638 115.700 0.132 0.000 2.600 174 S HA 0.202 4.673 4.470 0.001 0.000 0.265 174 S C -0.497 174.222 174.600 0.199 0.000 1.325 174 S CA -0.324 57.975 58.200 0.165 0.000 1.002 174 S CB 0.852 64.122 63.200 0.117 0.000 0.921 174 S HN 0.508 nan 8.310 nan 0.000 0.554 175 W N 2.154 123.480 121.300 0.043 0.000 2.237 175 W HA 0.456 5.116 4.660 0.001 0.000 0.335 175 W C 0.144 176.688 176.519 0.041 0.000 1.230 175 W CA -0.160 57.211 57.345 0.043 0.000 1.253 175 W CB 0.524 30.011 29.460 0.045 0.000 1.129 175 W HN 0.676 nan 8.180 nan 0.000 0.590 176 T N 3.481 117.560 114.554 -0.792 0.000 2.909 176 T HA 0.225 4.575 4.350 0.001 0.000 0.299 176 T C 0.097 173.776 174.700 -1.703 0.000 1.073 176 T CA -0.780 60.755 62.100 -0.941 0.000 0.999 176 T CB 1.486 70.119 68.868 -0.392 0.000 1.098 176 T HN 0.665 nan 8.240 nan 0.000 0.477 177 L N 2.258 122.704 121.223 -1.296 0.000 2.043 177 L HA 0.002 4.342 4.340 0.001 0.000 0.212 177 L C 2.414 179.049 176.870 -0.392 0.000 1.075 177 L CA 2.382 56.763 54.840 -0.765 0.000 0.752 177 L CB -1.289 40.673 42.059 -0.162 0.000 0.891 177 L HN 0.961 nan 8.230 nan 0.000 0.432 178 T N -0.919 113.441 114.554 -0.324 0.000 2.701 178 T HA -0.033 4.317 4.350 0.001 0.000 0.263 178 T C 1.447 176.038 174.700 -0.181 0.000 1.040 178 T CA 1.369 63.357 62.100 -0.187 0.000 1.147 178 T CB -0.615 68.166 68.868 -0.146 0.000 0.865 178 T HN 0.563 nan 8.240 nan 0.000 0.426 179 G N -0.428 108.225 108.800 -0.245 0.000 2.887 179 G HA2 0.467 4.428 3.960 0.001 0.000 0.211 179 G HA3 0.467 4.428 3.960 0.001 0.000 0.211 179 G C 0.829 175.615 174.900 -0.189 0.000 1.152 179 G CA 0.460 45.455 45.100 -0.175 0.000 0.769 179 G HN 0.832 nan 8.290 nan 0.000 0.541 180 G N -0.023 108.544 108.800 -0.389 0.000 2.525 180 G HA2 -0.236 3.724 3.960 0.001 0.000 0.248 180 G HA3 -0.236 3.724 3.960 0.001 0.000 0.248 180 G C -0.139 174.695 174.900 -0.109 0.000 1.238 180 G CA -0.224 44.715 45.100 -0.269 0.000 0.926 180 G HN 0.567 nan 8.290 nan 0.000 0.574 181 L N 3.098 124.424 121.223 0.171 0.000 2.331 181 L HA 0.407 4.747 4.340 0.001 0.000 0.278 181 L C -1.215 175.694 176.870 0.066 0.000 1.106 181 L CA -1.582 53.364 54.840 0.178 0.000 0.824 181 L CB 1.115 43.298 42.059 0.207 0.000 1.142 181 L HN 0.490 nan 8.230 nan 0.000 0.443 182 P HA 0.026 nan 4.420 nan 0.000 0.272 182 P C -1.012 176.285 177.300 -0.005 0.000 1.240 182 P CA -0.530 62.575 63.100 0.008 0.000 0.791 182 P CB 0.567 32.273 31.700 0.010 0.000 0.978 183 Q N 0.108 119.895 119.800 -0.021 0.000 2.314 183 Q HA 0.384 4.724 4.340 0.001 0.000 0.258 183 Q C -0.152 175.816 176.000 -0.053 0.000 0.954 183 Q CA -0.449 55.331 55.803 -0.038 0.000 0.890 183 Q CB 0.809 29.527 28.738 -0.033 0.000 1.210 183 Q HN 0.559 nan 8.270 nan 0.000 0.410 184 A N 4.560 127.327 122.820 -0.089 0.000 2.540 184 A HA 0.050 4.370 4.320 0.001 0.000 0.239 184 A C 0.033 177.573 177.584 -0.072 0.000 1.061 184 A CA 0.259 52.227 52.037 -0.115 0.000 0.758 184 A CB 0.276 19.162 19.000 -0.190 0.000 0.991 184 A HN 0.678 nan 8.150 nan 0.000 0.502 185 K N 1.108 121.475 120.400 -0.055 0.000 2.120 185 K HA 0.252 4.573 4.320 0.001 0.000 0.245 185 K C -0.295 176.283 176.600 -0.036 0.000 1.024 185 K CA -0.479 55.787 56.287 -0.036 0.000 0.906 185 K CB 0.438 32.927 32.500 -0.019 0.000 1.051 185 K HN 0.556 nan 8.250 nan 0.000 0.491 186 K N 1.520 121.901 120.400 -0.032 0.000 2.098 186 K HA 0.064 4.384 4.320 0.001 0.000 0.257 186 K C 1.034 177.616 176.600 -0.030 0.000 0.999 186 K CA 0.068 56.336 56.287 -0.032 0.000 0.924 186 K CB 0.575 33.056 32.500 -0.031 0.000 1.028 186 K HN 0.456 nan 8.250 nan 0.000 0.466 187 E N 0.941 121.122 120.200 -0.032 0.000 2.204 187 E HA -0.156 4.195 4.350 0.001 0.000 0.194 187 E C 0.254 176.829 176.600 -0.041 0.000 0.989 187 E CA 1.109 57.488 56.400 -0.036 0.000 0.824 187 E CB 0.143 29.815 29.700 -0.047 0.000 0.756 187 E HN 0.608 nan 8.360 nan 0.000 0.477 188 D N 0.420 120.796 120.400 -0.040 0.000 2.328 188 D HA -0.070 4.570 4.640 0.001 0.000 0.226 188 D C 0.733 177.002 176.300 -0.051 0.000 1.066 188 D CA 0.308 54.282 54.000 -0.044 0.000 0.861 188 D CB 0.045 40.823 40.800 -0.037 0.000 0.912 188 D HN 0.223 nan 8.370 nan 0.000 0.521 189 E N 0.139 120.309 120.200 -0.050 0.000 2.481 189 E HA 0.232 4.583 4.350 0.001 0.000 0.198 189 E C -0.041 176.515 176.600 -0.074 0.000 1.027 189 E CA -0.007 56.360 56.400 -0.056 0.000 0.900 189 E CB 0.741 30.416 29.700 -0.042 0.000 0.993 189 E HN 0.255 nan 8.360 nan 0.000 0.482 190 L N 1.240 122.416 121.223 -0.079 0.000 2.406 190 L HA 0.299 4.640 4.340 0.001 0.000 0.270 190 L C -1.965 174.817 176.870 -0.146 0.000 0.982 190 L CA -1.783 52.995 54.840 -0.103 0.000 0.843 190 L CB 1.884 43.928 42.059 -0.025 0.000 1.225 190 L HN -0.166 nan 8.230 nan 0.000 0.412 191 P HA -0.052 nan 4.420 nan 0.000 0.217 191 P C -0.045 177.112 177.300 -0.238 0.000 1.151 191 P CA 1.160 63.998 63.100 -0.436 0.000 0.828 191 P CB 0.122 31.256 31.700 -0.943 0.000 0.788 192 F N -1.192 118.782 119.950 0.040 0.000 2.432 192 F HA 0.431 4.959 4.527 0.001 0.000 0.329 192 F C 0.872 176.752 175.800 0.135 0.000 1.076 192 F CA -1.400 56.634 58.000 0.057 0.000 1.018 192 F CB 0.283 39.285 39.000 0.004 0.000 1.201 192 F HN -0.105 nan 8.300 nan 0.000 0.489 193 H N 1.292 120.492 119.070 0.216 0.000 2.800 193 H HA 0.646 5.202 4.556 0.001 0.000 0.322 193 H C -1.863 173.540 175.328 0.124 0.000 0.979 193 H CA -0.594 55.537 56.048 0.137 0.000 1.277 193 H CB 1.381 31.202 29.762 0.098 0.000 1.484 193 H HN 0.471 nan 8.280 nan 0.000 0.512 194 V N 6.199 126.148 119.914 0.059 0.000 2.459 194 V HA 0.175 4.295 4.120 0.001 0.000 0.295 194 V C -0.116 175.892 176.094 -0.143 0.000 1.029 194 V CA -0.783 61.491 62.300 -0.043 0.000 0.874 194 V CB 1.802 33.726 31.823 0.168 0.000 0.985 194 V HN 0.516 nan 8.190 nan 0.000 0.438 195 V N 4.394 124.191 119.914 -0.194 0.000 2.364 195 V HA 0.676 4.797 4.120 0.001 0.000 0.272 195 V C 0.457 176.532 176.094 -0.032 0.000 1.036 195 V CA -0.369 61.835 62.300 -0.159 0.000 0.880 195 V CB 1.247 32.943 31.823 -0.213 0.000 0.991 195 V HN 0.961 nan 8.190 nan 0.000 0.460 196 A N 4.984 127.784 122.820 -0.034 0.000 2.287 196 A HA 0.705 5.026 4.320 0.001 0.000 0.317 196 A C -0.954 176.525 177.584 -0.175 0.000 1.220 196 A CA -0.477 51.584 52.037 0.040 0.000 0.835 196 A CB 0.312 19.413 19.000 0.168 0.000 1.180 196 A HN 0.699 nan 8.150 nan 0.000 0.500 197 Y N 1.715 121.804 120.300 -0.350 0.000 2.436 197 Y HA 0.152 4.702 4.550 0.001 0.000 0.336 197 Y C 0.649 176.069 175.900 -0.801 0.000 1.049 197 Y CA 0.481 58.203 58.100 -0.630 0.000 1.294 197 Y CB 0.786 38.676 38.460 -0.950 0.000 1.179 197 Y HN 0.723 nan 8.280 nan 0.000 0.520 198 D N 3.945 124.068 120.400 -0.461 0.000 2.374 198 D HA 0.063 4.704 4.640 0.001 0.000 0.240 198 D C -0.705 175.464 176.300 -0.218 0.000 1.229 198 D CA 0.128 53.965 54.000 -0.271 0.000 0.895 198 D CB -0.129 40.618 40.800 -0.089 0.000 1.046 198 D HN 0.284 nan 8.370 nan 0.000 0.498 199 F N 1.530 121.505 119.950 0.042 0.000 2.708 199 F HA 0.374 4.902 4.527 0.001 0.000 0.300 199 F C 1.538 177.336 175.800 -0.003 0.000 1.118 199 F CA -0.549 57.467 58.000 0.027 0.000 1.307 199 F CB 0.438 39.420 39.000 -0.031 0.000 0.986 199 F HN 0.531 nan 8.300 nan 0.000 0.522 200 G N 0.746 109.620 108.800 0.123 0.000 2.580 200 G HA2 0.124 4.085 3.960 0.001 0.000 0.204 200 G HA3 0.124 4.085 3.960 0.001 0.000 0.204 200 G C -0.011 174.894 174.900 0.008 0.000 1.107 200 G CA -0.436 44.679 45.100 0.026 0.000 0.881 200 G HN 0.599 nan 8.290 nan 0.000 0.497 201 A N 0.219 123.053 122.820 0.024 0.000 2.401 201 A HA 0.697 5.017 4.320 0.001 0.000 0.259 201 A C 0.691 178.277 177.584 0.003 0.000 1.103 201 A CA 0.129 52.183 52.037 0.029 0.000 0.789 201 A CB 0.502 19.515 19.000 0.022 0.000 1.035 201 A HN 0.496 nan 8.150 nan 0.000 0.491 202 K N 1.406 121.817 120.400 0.018 0.000 2.218 202 K HA 0.233 4.553 4.320 0.001 0.000 0.276 202 K C 0.887 177.443 176.600 -0.073 0.000 1.022 202 K CA -0.454 55.834 56.287 0.002 0.000 0.946 202 K CB 1.157 33.679 32.500 0.037 0.000 1.000 202 K HN 0.690 nan 8.250 nan 0.000 0.468 203 R N 1.263 121.718 120.500 -0.076 0.000 2.127 203 R HA -0.185 4.156 4.340 0.001 0.000 0.238 203 R C 1.626 177.849 176.300 -0.127 0.000 1.134 203 R CA 1.316 57.309 56.100 -0.178 0.000 0.975 203 R CB -0.245 30.088 30.300 0.055 0.000 0.865 203 R HN 0.548 nan 8.270 nan 0.000 0.447 204 N N 1.068 119.751 118.700 -0.030 0.000 2.166 204 N HA -0.090 4.651 4.740 0.001 0.000 0.186 204 N C 1.630 177.116 175.510 -0.040 0.000 1.019 204 N CA 1.049 54.094 53.050 -0.008 0.000 0.856 204 N CB -0.058 38.436 38.487 0.011 0.000 0.993 204 N HN 0.148 nan 8.380 nan 0.000 0.426 205 I N 0.328 120.888 120.570 -0.016 0.000 2.163 205 I HA -0.298 3.872 4.170 0.001 0.000 0.243 205 I C 1.845 177.879 176.117 -0.139 0.000 1.085 205 I CA 0.955 62.269 61.300 0.022 0.000 1.347 205 I CB -0.356 37.659 38.000 0.025 0.000 1.044 205 I HN 0.188 nan 8.210 nan 0.000 0.408 206 L N 0.067 121.118 121.223 -0.287 0.000 2.046 206 L HA -0.185 4.155 4.340 0.001 0.000 0.208 206 L C 2.757 179.512 176.870 -0.192 0.000 1.077 206 L CA 1.410 55.977 54.840 -0.455 0.000 0.747 206 L CB -0.761 40.572 42.059 -1.209 0.000 0.896 206 L HN 0.205 nan 8.230 nan 0.000 0.432 207 R N -0.064 120.401 120.500 -0.059 0.000 2.075 207 R HA -0.098 4.242 4.340 0.001 0.000 0.232 207 R C 2.355 178.652 176.300 -0.005 0.000 1.126 207 R CA 1.364 57.545 56.100 0.136 0.000 0.963 207 R CB -0.319 30.094 30.300 0.188 0.000 0.858 207 R HN 0.324 nan 8.270 nan 0.000 0.435 208 M N 0.474 119.977 119.600 -0.162 0.000 2.159 208 M HA -0.155 4.326 4.480 0.001 0.000 0.263 208 M C 2.173 178.262 176.300 -0.352 0.000 1.063 208 M CA 1.534 56.611 55.300 -0.373 0.000 1.110 208 M CB -0.238 31.905 32.600 -0.761 0.000 1.374 208 M HN 0.144 nan 8.290 nan 0.000 0.411 209 L N -0.837 120.264 121.223 -0.205 0.000 2.056 209 L HA -0.160 4.180 4.340 0.001 0.000 0.207 209 L C 2.420 179.326 176.870 0.060 0.000 1.078 209 L CA 0.743 55.580 54.840 -0.004 0.000 0.749 209 L CB -0.583 41.510 42.059 0.056 0.000 0.901 209 L HN 0.088 nan 8.230 nan 0.000 0.433 210 V N -0.165 119.796 119.914 0.079 0.000 2.407 210 V HA -0.289 3.832 4.120 0.001 0.000 0.248 210 V C 2.030 178.165 176.094 0.068 0.000 1.055 210 V CA 1.787 64.163 62.300 0.126 0.000 1.049 210 V CB -0.509 31.443 31.823 0.214 0.000 0.662 210 V HN 0.444 nan 8.190 nan 0.000 0.455 211 D N 0.350 120.763 120.400 0.023 0.000 2.178 211 D HA -0.130 4.511 4.640 0.001 0.000 0.201 211 D C 2.122 178.426 176.300 0.007 0.000 0.980 211 D CA 1.058 55.057 54.000 -0.002 0.000 0.842 211 D CB -0.223 40.547 40.800 -0.049 0.000 0.948 211 D HN 0.484 nan 8.370 nan 0.000 0.472 212 R N -0.425 120.089 120.500 0.023 0.000 2.335 212 R HA 0.325 4.665 4.340 0.001 0.000 0.223 212 R C 1.104 177.498 176.300 0.157 0.000 0.940 212 R CA 0.490 56.640 56.100 0.084 0.000 1.086 212 R CB 0.360 30.719 30.300 0.099 0.000 1.073 212 R HN 0.084 nan 8.270 nan 0.000 0.504 213 G N 0.403 109.256 108.800 0.089 0.000 2.144 213 G HA2 -0.248 3.713 3.960 0.001 0.000 0.218 213 G HA3 -0.248 3.713 3.960 0.001 0.000 0.218 213 G C 0.047 174.993 174.900 0.077 0.000 0.988 213 G CA -0.468 44.633 45.100 0.002 0.000 0.659 213 G HN 0.353 nan 8.290 nan 0.000 0.522 214 C N 1.574 120.988 119.300 0.190 0.000 2.350 214 C HA 0.770 5.231 4.460 0.001 0.000 0.348 214 C C 0.919 176.024 174.990 0.193 0.000 1.260 214 C CA -0.924 58.236 59.018 0.237 0.000 1.966 214 C CB 0.873 28.758 27.740 0.242 0.000 2.380 214 C HN 0.686 nan 8.230 nan 0.000 0.535 215 R N 3.367 123.994 120.500 0.211 0.000 2.368 215 R HA 0.780 5.120 4.340 0.001 0.000 0.302 215 R C -1.705 174.787 176.300 0.320 0.000 1.002 215 R CA -0.337 55.883 56.100 0.200 0.000 0.929 215 R CB 0.574 30.931 30.300 0.095 0.000 1.073 215 R HN 0.773 nan 8.270 nan 0.000 0.464 216 L N 2.039 123.431 121.223 0.281 0.000 2.362 216 L HA 0.436 4.776 4.340 0.001 0.000 0.271 216 L C -0.300 176.704 176.870 0.223 0.000 1.002 216 L CA -0.901 54.102 54.840 0.272 0.000 0.818 216 L CB 2.539 44.716 42.059 0.197 0.000 1.298 216 L HN 0.686 nan 8.230 nan 0.000 0.420 217 T N 3.676 118.358 114.554 0.214 0.000 2.809 217 T HA 0.512 4.863 4.350 0.001 0.000 0.296 217 T C -0.193 174.443 174.700 -0.108 0.000 1.015 217 T CA -0.374 61.787 62.100 0.101 0.000 0.954 217 T CB 0.515 69.547 68.868 0.272 0.000 0.950 217 T HN 0.180 nan 8.240 nan 0.000 0.450 218 I N 5.371 125.740 120.570 -0.334 0.000 2.371 218 I HA 0.433 4.604 4.170 0.001 0.000 0.290 218 I C 0.529 176.400 176.117 -0.409 0.000 1.028 218 I CA -0.745 60.255 61.300 -0.499 0.000 1.345 218 I CB 0.556 37.914 38.000 -1.070 0.000 1.407 218 I HN 0.327 nan 8.210 nan 0.000 0.501 219 V N 5.003 124.702 119.914 -0.359 0.000 2.914 219 V HA 0.690 4.810 4.120 0.001 0.000 0.314 219 V C -2.727 173.196 176.094 -0.285 0.000 1.084 219 V CA -2.574 59.538 62.300 -0.315 0.000 0.963 219 V CB 1.826 33.395 31.823 -0.423 0.000 1.025 219 V HN 0.416 nan 8.190 nan 0.000 0.432 220 P HA 0.155 nan 4.420 nan 0.000 0.267 220 P C 0.859 178.134 177.300 -0.042 0.000 1.201 220 P CA 0.812 63.874 63.100 -0.064 0.000 0.775 220 P CB 0.740 32.425 31.700 -0.024 0.000 0.854 221 A N 3.022 125.893 122.820 0.086 0.000 1.948 221 A HA -0.266 4.055 4.320 0.001 0.000 0.220 221 A C 1.708 179.579 177.584 0.478 0.000 1.177 221 A CA 1.895 54.158 52.037 0.376 0.000 0.636 221 A CB -1.101 18.224 19.000 0.542 0.000 0.815 221 A HN 0.632 nan 8.150 nan 0.000 0.449 222 Q N -0.164 119.679 119.800 0.071 0.000 2.403 222 Q HA 0.109 4.449 4.340 0.001 0.000 0.203 222 Q C 0.134 176.213 176.000 0.131 0.000 0.932 222 Q CA 0.333 56.094 55.803 -0.069 0.000 0.945 222 Q CB -0.163 28.323 28.738 -0.420 0.000 1.045 222 Q HN 0.480 nan 8.270 nan 0.000 0.511 223 T N 1.805 116.457 114.554 0.163 0.000 2.891 223 T HA 0.015 4.365 4.350 0.001 0.000 0.296 223 T C 0.435 175.285 174.700 0.250 0.000 1.025 223 T CA 0.230 62.401 62.100 0.119 0.000 1.149 223 T CB 0.339 69.158 68.868 -0.083 0.000 1.007 223 T HN 0.411 nan 8.240 nan 0.000 0.528 224 S N 2.464 118.254 115.700 0.149 0.000 2.576 224 S HA 0.392 4.862 4.470 0.001 0.000 0.276 224 S C 1.692 176.385 174.600 0.155 0.000 1.339 224 S CA -0.507 57.767 58.200 0.123 0.000 1.039 224 S CB 0.961 64.198 63.200 0.062 0.000 0.902 224 S HN 0.790 nan 8.310 nan 0.000 0.516 225 A N 1.979 124.802 122.820 0.005 0.000 1.978 225 A HA -0.081 4.239 4.320 0.001 0.000 0.220 225 A C 1.994 179.651 177.584 0.122 0.000 1.170 225 A CA 1.834 53.796 52.037 -0.124 0.000 0.636 225 A CB -1.023 17.617 19.000 -0.600 0.000 0.810 225 A HN 0.903 nan 8.150 nan 0.000 0.448 226 E N 0.495 120.736 120.200 0.067 0.000 2.047 226 E HA -0.129 4.221 4.350 0.001 0.000 0.191 226 E C 1.521 178.185 176.600 0.106 0.000 0.987 226 E CA 1.384 57.832 56.400 0.081 0.000 0.799 226 E CB -0.220 29.507 29.700 0.045 0.000 0.752 226 E HN 0.562 nan 8.360 nan 0.000 0.449 227 D N -0.372 120.090 120.400 0.103 0.000 2.219 227 D HA -0.086 4.555 4.640 0.001 0.000 0.205 227 D C 1.875 178.240 176.300 0.108 0.000 0.970 227 D CA 0.564 54.617 54.000 0.089 0.000 0.851 227 D CB 0.035 40.873 40.800 0.063 0.000 0.943 227 D HN 0.043 nan 8.370 nan 0.000 0.488 228 V N 1.111 121.129 119.914 0.174 0.000 2.302 228 V HA -0.147 3.974 4.120 0.001 0.000 0.243 228 V C 2.618 178.814 176.094 0.170 0.000 1.036 228 V CA 0.843 63.251 62.300 0.180 0.000 1.020 228 V CB -0.388 31.644 31.823 0.349 0.000 0.657 228 V HN 0.184 nan 8.190 nan 0.000 0.453 229 L N -0.204 121.167 121.223 0.247 0.000 2.263 229 L HA -0.225 4.116 4.340 0.001 0.000 0.216 229 L C 2.354 179.305 176.870 0.135 0.000 1.111 229 L CA 1.512 56.470 54.840 0.197 0.000 0.773 229 L CB -0.643 41.544 42.059 0.214 0.000 0.906 229 L HN 0.368 nan 8.230 nan 0.000 0.439 230 K N -0.394 120.076 120.400 0.117 0.000 2.432 230 K HA -0.009 4.311 4.320 0.001 0.000 0.196 230 K C 1.874 178.530 176.600 0.094 0.000 1.038 230 K CA 0.697 57.040 56.287 0.093 0.000 0.986 230 K CB 0.092 32.639 32.500 0.078 0.000 0.782 230 K HN 0.391 nan 8.250 nan 0.000 0.485 231 M N -0.237 119.425 119.600 0.104 0.000 2.514 231 M HA 0.040 4.520 4.480 0.001 0.000 0.258 231 M C -0.489 175.898 176.300 0.145 0.000 1.119 231 M CA 0.464 55.839 55.300 0.125 0.000 1.111 231 M CB -0.294 32.391 32.600 0.141 0.000 1.390 231 M HN 0.060 nan 8.290 nan 0.000 0.475 232 N N 0.108 118.880 118.700 0.120 0.000 2.753 232 N HA -0.073 4.668 4.740 0.001 0.000 0.252 232 N C -2.718 172.870 175.510 0.130 0.000 1.071 232 N CA -0.022 53.108 53.050 0.132 0.000 0.690 232 N CB -1.248 37.314 38.487 0.125 0.000 0.906 232 N HN 0.246 nan 8.380 nan 0.000 0.552 233 P HA 0.052 nan 4.420 nan 0.000 0.265 233 P C 0.118 177.447 177.300 0.049 0.000 1.193 233 P CA 0.134 63.185 63.100 -0.083 0.000 0.765 233 P CB 0.668 32.275 31.700 -0.155 0.000 0.823 234 D N 0.755 121.175 120.400 0.034 0.000 2.289 234 D HA 0.101 4.741 4.640 0.001 0.000 0.207 234 D C 1.107 177.399 176.300 -0.013 0.000 0.966 234 D CA 1.075 55.150 54.000 0.126 0.000 0.868 234 D CB 0.315 41.198 40.800 0.137 0.000 0.943 234 D HN 0.559 nan 8.370 nan 0.000 0.514 235 G N -0.186 108.570 108.800 -0.073 0.000 2.673 235 G HA2 0.556 4.516 3.960 0.001 0.000 0.292 235 G HA3 0.556 4.516 3.960 0.001 0.000 0.292 235 G C -1.545 173.387 174.900 0.054 0.000 1.450 235 G CA -0.700 44.377 45.100 -0.038 0.000 0.837 235 G HN -0.017 nan 8.290 nan 0.000 0.505 236 I N 0.759 121.400 120.570 0.119 0.000 2.406 236 I HA 0.471 4.642 4.170 0.001 0.000 0.290 236 I C -1.132 175.061 176.117 0.128 0.000 0.999 236 I CA -0.727 60.565 61.300 -0.013 0.000 1.124 236 I CB 2.003 39.775 38.000 -0.380 0.000 1.289 236 I HN 0.437 nan 8.210 nan 0.000 0.441 237 F N 7.450 127.384 119.950 -0.026 0.000 2.495 237 F HA 0.645 5.173 4.527 0.001 0.000 0.327 237 F C -1.251 174.473 175.800 -0.126 0.000 1.103 237 F CA -0.726 57.196 58.000 -0.130 0.000 0.949 237 F CB 1.219 40.166 39.000 -0.089 0.000 1.142 237 F HN 0.181 nan 8.300 nan 0.000 0.457 238 L N 6.359 126.802 121.223 -1.300 0.000 2.301 238 L HA 0.388 4.728 4.340 0.001 0.000 0.278 238 L C 0.375 176.519 176.870 -1.210 0.000 1.022 238 L CA -0.757 53.550 54.840 -0.889 0.000 0.854 238 L CB 0.920 42.739 42.059 -0.400 0.000 1.226 238 L HN 0.751 nan 8.230 nan 0.000 0.429 239 S N 2.591 117.843 115.700 -0.746 0.000 2.598 239 S HA 0.165 4.636 4.470 0.001 0.000 0.256 239 S C 0.297 174.853 174.600 -0.072 0.000 1.350 239 S CA -0.651 57.374 58.200 -0.291 0.000 0.984 239 S CB 0.536 63.716 63.200 -0.033 0.000 0.930 239 S HN 0.729 nan 8.310 nan 0.000 0.577 240 N N 0.509 119.210 118.700 0.003 0.000 2.379 240 N HA 0.605 5.345 4.740 0.001 0.000 0.260 240 N C 0.118 175.667 175.510 0.066 0.000 1.254 240 N CA -0.136 52.923 53.050 0.015 0.000 0.958 240 N CB 0.481 39.045 38.487 0.128 0.000 1.208 240 N HN 1.069 nan 8.380 nan 0.000 0.532 241 G N -1.272 107.547 108.800 0.032 0.000 2.338 241 G HA2 0.362 4.323 3.960 0.001 0.000 0.295 241 G HA3 0.362 4.323 3.960 0.001 0.000 0.295 241 G C -3.360 171.537 174.900 -0.004 0.000 1.461 241 G CA -0.863 44.257 45.100 0.032 0.000 0.817 241 G HN 0.510 nan 8.290 nan 0.000 0.556 242 P HA 0.584 nan 4.420 nan 0.000 0.276 242 P C 0.875 178.191 177.300 0.027 0.000 1.252 242 P CA 1.162 64.277 63.100 0.026 0.000 0.802 242 P CB 1.292 33.024 31.700 0.053 0.000 1.035 243 G N 0.563 109.416 108.800 0.088 0.000 2.681 243 G HA2 -0.167 3.794 3.960 0.001 0.000 0.220 243 G HA3 -0.167 3.794 3.960 0.001 0.000 0.220 243 G C -0.946 173.860 174.900 -0.158 0.000 1.353 243 G CA -0.364 44.780 45.100 0.072 0.000 0.872 243 G HN 0.681 nan 8.290 nan 0.000 0.557 244 D N 1.030 121.181 120.400 -0.414 0.000 2.308 244 D HA 0.430 5.071 4.640 0.001 0.000 0.251 244 D C -0.385 175.519 176.300 -0.661 0.000 1.127 244 D CA -1.429 51.955 54.000 -1.027 0.000 0.876 244 D CB 1.547 41.989 40.800 -0.597 0.000 1.176 244 D HN 0.058 nan 8.370 nan 0.000 0.446 245 P HA -0.050 nan 4.420 nan 0.000 0.218 245 P C 1.119 178.145 177.300 -0.456 0.000 1.152 245 P CA 0.892 63.684 63.100 -0.514 0.000 0.826 245 P CB 0.086 31.510 31.700 -0.460 0.000 0.790 246 A N 1.676 124.244 122.820 -0.421 0.000 1.909 246 A HA -0.180 4.141 4.320 0.001 0.000 0.221 246 A C -0.168 177.245 177.584 -0.284 0.000 1.223 246 A CA 2.741 54.589 52.037 -0.315 0.000 0.658 246 A CB -2.539 16.314 19.000 -0.246 0.000 0.831 246 A HN 0.271 nan 8.150 nan 0.000 0.462 247 P HA 0.070 nan 4.420 nan 0.000 0.242 247 P C -0.103 177.030 177.300 -0.279 0.000 1.197 247 P CA 0.338 63.311 63.100 -0.212 0.000 0.765 247 P CB -0.640 30.974 31.700 -0.144 0.000 0.936 248 C N 1.898 120.925 119.300 -0.455 0.000 2.882 248 C HA 0.067 4.528 4.460 0.001 0.000 0.492 248 C C 1.935 176.391 174.990 -0.891 0.000 1.279 248 C CA -0.604 57.892 59.018 -0.870 0.000 1.551 248 C CB -2.055 25.119 27.740 -0.944 0.000 2.037 248 C HN 0.363 nan 8.230 nan 0.000 0.625 249 D N 1.766 121.866 120.400 -0.500 0.000 2.170 249 D HA -0.323 4.317 4.640 0.001 0.000 0.193 249 D C 1.421 177.581 176.300 -0.233 0.000 1.004 249 D CA 2.231 56.063 54.000 -0.280 0.000 0.860 249 D CB -0.722 40.009 40.800 -0.115 0.000 0.931 249 D HN 0.673 nan 8.370 nan 0.000 0.448 250 Y N -0.193 120.059 120.300 -0.079 0.000 2.181 250 Y HA 0.229 4.780 4.550 0.001 0.000 0.288 250 Y C 2.732 178.591 175.900 -0.067 0.000 1.146 250 Y CA 0.869 58.939 58.100 -0.049 0.000 1.164 250 Y CB -1.040 37.423 38.460 0.005 0.000 0.982 250 Y HN 0.113 nan 8.280 nan 0.000 0.515 251 A N 1.104 123.733 122.820 -0.319 0.000 1.930 251 A HA 0.027 4.348 4.320 0.001 0.000 0.215 251 A C 2.215 179.618 177.584 -0.302 0.000 1.176 251 A CA 1.324 53.231 52.037 -0.216 0.000 0.632 251 A CB -1.028 17.724 19.000 -0.413 0.000 0.819 251 A HN 0.540 nan 8.150 nan 0.000 0.445 252 I N -0.283 120.066 120.570 -0.367 0.000 2.361 252 I HA -0.206 3.965 4.170 0.001 0.000 0.251 252 I C 2.501 178.484 176.117 -0.222 0.000 1.133 252 I CA 1.531 62.655 61.300 -0.292 0.000 1.413 252 I CB -0.416 37.412 38.000 -0.286 0.000 1.073 252 I HN 0.243 nan 8.210 nan 0.000 0.424 253 T N 0.693 115.131 114.554 -0.192 0.000 2.668 253 T HA -0.129 4.222 4.350 0.001 0.000 0.262 253 T C 2.139 176.711 174.700 -0.215 0.000 1.045 253 T CA 1.484 63.490 62.100 -0.157 0.000 1.152 253 T CB -0.376 68.434 68.868 -0.097 0.000 0.864 253 T HN 0.455 nan 8.240 nan 0.000 0.419 254 A N 1.198 123.876 122.820 -0.237 0.000 1.927 254 A HA -0.128 4.192 4.320 0.001 0.000 0.220 254 A C 2.276 179.403 177.584 -0.761 0.000 1.185 254 A CA 1.623 53.390 52.037 -0.449 0.000 0.639 254 A CB -0.986 17.842 19.000 -0.286 0.000 0.820 254 A HN 0.575 nan 8.150 nan 0.000 0.451 255 I N -1.095 119.231 120.570 -0.406 0.000 2.286 255 I HA -0.299 3.872 4.170 0.001 0.000 0.248 255 I C 2.759 178.794 176.117 -0.138 0.000 1.115 255 I CA 1.539 62.745 61.300 -0.156 0.000 1.392 255 I CB -0.443 37.494 38.000 -0.104 0.000 1.065 255 I HN 0.432 nan 8.210 nan 0.000 0.418 256 Q N 0.800 120.491 119.800 -0.181 0.000 2.135 256 Q HA -0.224 4.116 4.340 0.001 0.000 0.204 256 Q C 2.187 178.116 176.000 -0.118 0.000 0.981 256 Q CA 1.534 57.262 55.803 -0.125 0.000 0.856 256 Q CB 0.049 28.712 28.738 -0.126 0.000 0.902 256 Q HN 0.466 nan 8.270 nan 0.000 0.425 257 K N -0.355 119.913 120.400 -0.220 0.000 2.025 257 K HA -0.105 4.215 4.320 0.001 0.000 0.207 257 K C 1.769 178.314 176.600 -0.091 0.000 1.049 257 K CA 1.100 57.268 56.287 -0.198 0.000 0.933 257 K CB -0.096 32.221 32.500 -0.305 0.000 0.714 257 K HN 0.111 nan 8.250 nan 0.000 0.438 258 F N 1.274 121.211 119.950 -0.021 0.000 2.269 258 F HA -0.099 4.428 4.527 0.001 0.000 0.301 258 F C 1.691 177.475 175.800 -0.027 0.000 1.082 258 F CA 0.893 58.882 58.000 -0.019 0.000 1.360 258 F CB -0.627 38.355 39.000 -0.029 0.000 1.041 258 F HN -0.074 nan 8.300 nan 0.000 0.512 259 L N -0.462 120.841 121.223 0.132 0.000 2.645 259 L HA 0.001 4.341 4.340 0.001 0.000 0.235 259 L C 1.393 178.291 176.870 0.047 0.000 1.150 259 L CA 0.518 55.401 54.840 0.072 0.000 0.911 259 L CB -0.521 41.559 42.059 0.036 0.000 1.077 259 L HN 0.120 nan 8.230 nan 0.000 0.438 260 E N -0.978 119.253 120.200 0.052 0.000 2.473 260 E HA 0.012 4.363 4.350 0.001 0.000 0.204 260 E C 1.038 177.672 176.600 0.056 0.000 0.994 260 E CA 0.114 56.538 56.400 0.039 0.000 0.945 260 E CB 0.636 30.348 29.700 0.020 0.000 0.990 260 E HN 0.420 nan 8.360 nan 0.000 0.493 261 T N -2.036 112.563 114.554 0.075 0.000 2.893 261 T HA 0.197 4.547 4.350 0.001 0.000 0.279 261 T C 0.363 175.092 174.700 0.049 0.000 0.991 261 T CA -0.729 61.419 62.100 0.080 0.000 0.950 261 T CB 1.206 70.135 68.868 0.102 0.000 1.223 261 T HN -0.293 nan 8.240 nan 0.000 0.585 262 D N 0.094 120.518 120.400 0.041 0.000 2.402 262 D HA 0.300 4.941 4.640 0.001 0.000 0.216 262 D C 0.315 176.421 176.300 -0.324 0.000 1.128 262 D CA -0.117 53.880 54.000 -0.006 0.000 0.833 262 D CB -0.094 40.792 40.800 0.143 0.000 0.971 262 D HN 0.548 nan 8.370 nan 0.000 0.503 263 I N 2.441 122.756 120.570 -0.425 0.000 2.556 263 I HA 0.096 4.267 4.170 0.001 0.000 0.284 263 I C -2.085 173.831 176.117 -0.335 0.000 1.114 263 I CA -1.539 59.353 61.300 -0.679 0.000 1.418 263 I CB 0.227 37.981 38.000 -0.409 0.000 1.394 263 I HN -0.372 nan 8.210 nan 0.000 0.552 264 P HA 0.163 nan 4.420 nan 0.000 0.271 264 P C -0.732 176.649 177.300 0.134 0.000 1.216 264 P CA -0.065 63.021 63.100 -0.023 0.000 0.771 264 P CB 0.880 32.575 31.700 -0.008 0.000 0.864 265 V N 4.733 124.749 119.914 0.171 0.000 2.531 265 V HA 0.493 4.613 4.120 0.001 0.000 0.301 265 V C -0.779 175.341 176.094 0.044 0.000 1.034 265 V CA -0.424 61.928 62.300 0.087 0.000 0.865 265 V CB 1.450 33.267 31.823 -0.010 0.000 0.995 265 V HN 0.388 nan 8.190 nan 0.000 0.424 266 F N 3.344 123.025 119.950 -0.448 0.000 2.547 266 F HA 0.909 5.436 4.527 0.001 0.000 0.316 266 F C 0.174 175.555 175.800 -0.699 0.000 1.121 266 F CA -1.052 56.440 58.000 -0.846 0.000 0.911 266 F CB 2.052 40.116 39.000 -1.560 0.000 1.179 266 F HN 0.583 nan 8.300 nan 0.000 0.443 267 G N 5.570 113.801 108.800 -0.947 0.000 2.571 267 G HA2 0.674 4.635 3.960 0.001 0.000 0.304 267 G HA3 0.674 4.635 3.960 0.001 0.000 0.304 267 G C -1.961 172.321 174.900 -1.030 0.000 1.314 267 G CA -0.747 43.746 45.100 -1.012 0.000 0.975 267 G HN 0.633 nan 8.290 nan 0.000 0.485 268 I N 1.186 121.255 120.570 -0.834 0.000 2.436 268 I HA 0.319 4.490 4.170 0.001 0.000 0.289 268 I C 1.078 176.940 176.117 -0.425 0.000 1.010 268 I CA -0.204 60.757 61.300 -0.567 0.000 1.098 268 I CB 1.509 39.266 38.000 -0.405 0.000 1.266 268 I HN 0.935 nan 8.210 nan 0.000 0.434 269 C N 4.400 123.429 119.300 -0.452 0.000 5.885 269 C HA -0.342 4.118 4.460 0.001 0.000 0.328 269 C C 2.150 176.994 174.990 -0.244 0.000 2.433 269 C CA 1.773 60.548 59.018 -0.406 0.000 2.197 269 C CB -1.592 25.861 27.740 -0.478 0.000 3.236 269 C HN 0.898 nan 8.230 nan 0.000 0.260 270 L N 2.023 123.126 121.223 -0.200 0.000 2.083 270 L HA 0.181 4.521 4.340 0.001 0.000 0.209 270 L C 2.461 179.156 176.870 -0.292 0.000 1.083 270 L CA 3.114 57.820 54.840 -0.224 0.000 0.752 270 L CB -1.002 40.935 42.059 -0.203 0.000 0.899 270 L HN 0.812 nan 8.230 nan 0.000 0.433 271 G N -2.075 106.561 108.800 -0.275 0.000 2.462 271 G HA2 -0.373 3.587 3.960 0.001 0.000 0.220 271 G HA3 -0.373 3.587 3.960 0.001 0.000 0.220 271 G C 1.462 176.168 174.900 -0.322 0.000 1.121 271 G CA 1.050 45.954 45.100 -0.327 0.000 0.758 271 G HN 0.637 nan 8.290 nan 0.000 0.559 272 H N 0.041 118.877 119.070 -0.389 0.000 2.395 272 H HA 0.092 4.649 4.556 0.001 0.000 0.299 272 H C 2.568 177.726 175.328 -0.284 0.000 1.070 272 H CA 1.781 57.628 56.048 -0.335 0.000 1.356 272 H CB -0.029 29.522 29.762 -0.352 0.000 1.401 272 H HN 0.391 nan 8.280 nan 0.000 0.524 273 Q N 0.020 119.617 119.800 -0.338 0.000 2.079 273 Q HA -0.072 4.269 4.340 0.001 0.000 0.200 273 Q C 2.455 178.226 176.000 -0.382 0.000 0.974 273 Q CA 1.576 57.156 55.803 -0.372 0.000 0.840 273 Q CB 0.046 28.622 28.738 -0.269 0.000 0.898 273 Q HN 0.467 nan 8.270 nan 0.000 0.430 274 L N 0.155 121.143 121.223 -0.391 0.000 2.046 274 L HA -0.212 4.129 4.340 0.001 0.000 0.208 274 L C 2.393 179.068 176.870 -0.325 0.000 1.077 274 L CA 0.670 55.272 54.840 -0.396 0.000 0.747 274 L CB -0.497 41.266 42.059 -0.493 0.000 0.896 274 L HN 0.270 nan 8.230 nan 0.000 0.432 275 L N 0.272 121.306 121.223 -0.314 0.000 1.989 275 L HA -0.193 4.147 4.340 0.001 0.000 0.211 275 L C 2.677 179.398 176.870 -0.249 0.000 1.071 275 L CA 2.066 56.754 54.840 -0.254 0.000 0.749 275 L CB -0.616 41.303 42.059 -0.233 0.000 0.890 275 L HN 0.151 nan 8.230 nan 0.000 0.431 276 A N -0.431 122.189 122.820 -0.333 0.000 1.908 276 A HA -0.192 4.129 4.320 0.001 0.000 0.218 276 A C 2.264 179.714 177.584 -0.224 0.000 1.181 276 A CA 2.107 53.971 52.037 -0.288 0.000 0.627 276 A CB -1.005 17.769 19.000 -0.378 0.000 0.818 276 A HN 0.539 nan 8.150 nan 0.000 0.445 277 L N -0.846 120.228 121.223 -0.249 0.000 1.989 277 L HA -0.221 4.119 4.340 0.001 0.000 0.211 277 L C 3.029 179.787 176.870 -0.186 0.000 1.071 277 L CA 1.252 55.961 54.840 -0.219 0.000 0.749 277 L CB -0.567 41.337 42.059 -0.258 0.000 0.890 277 L HN 0.433 nan 8.230 nan 0.000 0.431 278 A N -1.231 121.473 122.820 -0.193 0.000 2.125 278 A HA -0.115 4.205 4.320 0.001 0.000 0.219 278 A C 2.224 179.737 177.584 -0.118 0.000 1.156 278 A CA 1.643 53.585 52.037 -0.158 0.000 0.671 278 A CB -0.321 18.583 19.000 -0.161 0.000 0.794 278 A HN 0.401 nan 8.150 nan 0.000 0.459 279 S N -1.827 113.803 115.700 -0.116 0.000 2.556 279 S HA 0.400 4.870 4.470 0.001 0.000 0.216 279 S C 1.225 175.780 174.600 -0.075 0.000 0.970 279 S CA 0.600 58.750 58.200 -0.083 0.000 0.912 279 S CB 0.369 63.525 63.200 -0.073 0.000 0.790 279 S HN 1.540 nan 8.310 nan 0.000 0.504 280 G N 1.152 109.898 108.800 -0.091 0.000 2.144 280 G HA2 -0.091 3.869 3.960 0.001 0.000 0.218 280 G HA3 -0.091 3.869 3.960 0.001 0.000 0.218 280 G C 0.091 174.943 174.900 -0.080 0.000 0.988 280 G CA -0.141 44.912 45.100 -0.079 0.000 0.659 280 G HN 0.776 nan 8.290 nan 0.000 0.522 281 A N -0.293 122.467 122.820 -0.100 0.000 2.256 281 A HA 0.835 5.155 4.320 0.001 0.000 0.318 281 A C 0.319 177.840 177.584 -0.105 0.000 1.103 281 A CA -0.433 51.546 52.037 -0.096 0.000 0.860 281 A CB 0.892 19.830 19.000 -0.104 0.000 1.182 281 A HN 0.209 nan 8.150 nan 0.000 0.501 282 K N 0.814 121.161 120.400 -0.088 0.000 2.156 282 K HA 0.528 4.848 4.320 0.001 0.000 0.254 282 K C -0.432 176.119 176.600 -0.082 0.000 0.950 282 K CA -0.278 55.959 56.287 -0.082 0.000 0.849 282 K CB 1.744 34.210 32.500 -0.057 0.000 1.100 282 K HN 0.869 nan 8.250 nan 0.000 0.434 283 T N -1.930 112.575 114.554 -0.083 0.000 2.888 283 T HA 0.663 5.014 4.350 0.001 0.000 0.284 283 T C 0.062 174.767 174.700 0.008 0.000 1.017 283 T CA -0.753 61.314 62.100 -0.055 0.000 1.022 283 T CB 1.316 70.118 68.868 -0.109 0.000 1.013 283 T HN 0.393 nan 8.240 nan 0.000 0.465 284 V N -0.705 119.252 119.914 0.072 0.000 3.130 284 V HA 0.723 4.843 4.120 0.001 0.000 0.310 284 V C -0.691 175.517 176.094 0.191 0.000 1.158 284 V CA -1.397 60.964 62.300 0.101 0.000 1.029 284 V CB 1.891 33.729 31.823 0.025 0.000 1.057 284 V HN 1.119 nan 8.190 nan 0.000 0.436 285 K N 2.283 122.742 120.400 0.099 0.000 2.201 285 K HA 0.572 4.892 4.320 0.001 0.000 0.278 285 K C -0.322 176.149 176.600 -0.215 0.000 1.027 285 K CA -0.591 55.579 56.287 -0.195 0.000 0.909 285 K CB 1.216 33.540 32.500 -0.293 0.000 1.062 285 K HN 0.805 nan 8.250 nan 0.000 0.465 286 M N 3.334 122.741 119.600 -0.320 0.000 2.241 286 M HA 0.037 4.517 4.480 0.001 0.000 0.335 286 M C 1.497 177.649 176.300 -0.246 0.000 1.122 286 M CA 0.248 55.370 55.300 -0.297 0.000 1.164 286 M CB 1.047 33.387 32.600 -0.433 0.000 1.459 286 M HN 0.658 nan 8.290 nan 0.000 0.461 287 K N 1.763 122.046 120.400 -0.194 0.000 2.034 287 K HA -0.209 4.111 4.320 0.001 0.000 0.214 287 K C 1.099 177.725 176.600 0.043 0.000 1.051 287 K CA 2.432 58.686 56.287 -0.055 0.000 0.931 287 K CB 0.040 32.551 32.500 0.017 0.000 0.715 287 K HN 0.726 nan 8.250 nan 0.000 0.446 288 F N -2.930 116.977 119.950 -0.072 0.000 2.876 288 F HA 0.430 4.957 4.527 0.001 0.000 0.344 288 F C 0.515 176.249 175.800 -0.110 0.000 1.029 288 F CA 0.071 58.035 58.000 -0.061 0.000 1.154 288 F CB 0.384 39.399 39.000 0.025 0.000 1.040 288 F HN 0.203 nan 8.300 nan 0.000 0.576 289 G N 1.095 109.574 108.800 -0.535 0.000 2.698 289 G HA2 -0.140 3.821 3.960 0.001 0.000 0.225 289 G HA3 -0.140 3.821 3.960 0.001 0.000 0.225 289 G C -1.308 173.174 174.900 -0.696 0.000 1.345 289 G CA -0.415 44.277 45.100 -0.680 0.000 0.871 289 G HN 0.773 nan 8.290 nan 0.000 0.540 290 H N 0.214 118.693 119.070 -0.985 0.000 2.708 290 H HA 0.585 5.141 4.556 0.001 0.000 0.320 290 H C -0.823 174.079 175.328 -0.710 0.000 0.991 290 H CA -0.615 55.050 56.048 -0.640 0.000 1.243 290 H CB 1.160 30.578 29.762 -0.572 0.000 1.446 290 H HN 0.609 nan 8.280 nan 0.000 0.502 291 H N 2.300 121.428 119.070 0.096 0.000 3.036 291 H HA 0.550 5.107 4.556 0.001 0.000 0.295 291 H C 0.089 175.525 175.328 0.179 0.000 1.124 291 H CA -0.575 55.541 56.048 0.113 0.000 1.507 291 H CB 1.542 31.343 29.762 0.064 0.000 1.591 291 H HN 0.923 nan 8.280 nan 0.000 0.510 292 G N 0.050 109.026 108.800 0.293 0.000 2.341 292 G HA2 0.433 4.394 3.960 0.001 0.000 0.299 292 G HA3 0.433 4.394 3.960 0.001 0.000 0.299 292 G C -0.315 174.724 174.900 0.232 0.000 1.274 292 G CA -0.272 44.993 45.100 0.276 0.000 0.853 292 G HN 0.611 nan 8.290 nan 0.000 0.493 293 G N -0.505 108.421 108.800 0.210 0.000 4.299 293 G HA2 0.368 4.328 3.960 0.001 0.000 0.290 293 G HA3 0.368 4.328 3.960 0.001 0.000 0.290 293 G C 0.308 175.303 174.900 0.158 0.000 1.019 293 G CA 0.716 45.919 45.100 0.171 0.000 0.790 293 G HN 0.995 nan 8.290 nan 0.000 0.452 294 N N -0.882 117.933 118.700 0.193 0.000 2.241 294 N HA 0.103 4.844 4.740 0.001 0.000 0.238 294 N C -0.444 175.108 175.510 0.070 0.000 1.244 294 N CA -0.617 52.525 53.050 0.153 0.000 0.880 294 N CB -0.481 38.123 38.487 0.196 0.000 1.179 294 N HN 0.323 nan 8.380 nan 0.000 0.513 295 H N 2.515 121.556 119.070 -0.047 0.000 2.864 295 H HA 0.275 4.832 4.556 0.001 0.000 0.281 295 H C -2.259 172.821 175.328 -0.414 0.000 1.093 295 H CA -1.471 54.361 56.048 -0.359 0.000 1.453 295 H CB 1.017 30.676 29.762 -0.171 0.000 1.462 295 H HN 0.111 nan 8.280 nan 0.000 0.480 296 P HA 0.036 nan 4.420 nan 0.000 0.282 296 P C -0.961 176.293 177.300 -0.076 0.000 1.262 296 P CA -0.164 62.767 63.100 -0.281 0.000 0.773 296 P CB 1.469 32.958 31.700 -0.351 0.000 0.879 297 V N 4.665 124.605 119.914 0.043 0.000 2.540 297 V HA 0.362 4.483 4.120 0.001 0.000 0.302 297 V C 0.376 176.559 176.094 0.149 0.000 1.035 297 V CA -0.702 61.668 62.300 0.117 0.000 0.873 297 V CB 2.017 33.957 31.823 0.194 0.000 0.992 297 V HN 0.455 nan 8.190 nan 0.000 0.428 298 K N 2.898 123.388 120.400 0.149 0.000 2.185 298 K HA 0.303 4.623 4.320 0.001 0.000 0.269 298 K C -0.526 176.183 176.600 0.180 0.000 0.987 298 K CA -0.590 55.779 56.287 0.137 0.000 0.865 298 K CB 1.037 33.580 32.500 0.072 0.000 1.090 298 K HN 0.706 nan 8.250 nan 0.000 0.450 299 D N 4.978 125.466 120.400 0.146 0.000 2.402 299 D HA -0.024 4.616 4.640 0.001 0.000 0.235 299 D C 1.304 177.545 176.300 -0.098 0.000 1.226 299 D CA -0.289 53.678 54.000 -0.056 0.000 0.918 299 D CB 0.921 41.727 40.800 0.011 0.000 1.043 299 D HN 0.426 nan 8.370 nan 0.000 0.506 300 V N 2.243 122.076 119.914 -0.135 0.000 2.469 300 V HA -0.226 3.894 4.120 0.001 0.000 0.251 300 V C 1.881 177.928 176.094 -0.078 0.000 1.064 300 V CA 1.524 63.779 62.300 -0.075 0.000 1.066 300 V CB -0.655 31.133 31.823 -0.059 0.000 0.667 300 V HN 0.344 nan 8.190 nan 0.000 0.461 301 E N 0.771 120.899 120.200 -0.120 0.000 2.058 301 E HA -0.162 4.188 4.350 0.001 0.000 0.194 301 E C 2.193 178.750 176.600 -0.071 0.000 0.997 301 E CA 1.984 58.325 56.400 -0.099 0.000 0.801 301 E CB -0.117 29.504 29.700 -0.131 0.000 0.746 301 E HN 0.719 nan 8.360 nan 0.000 0.450 302 K N -0.659 119.702 120.400 -0.066 0.000 2.354 302 K HA 0.126 4.446 4.320 0.001 0.000 0.194 302 K C 0.110 176.697 176.600 -0.022 0.000 1.038 302 K CA 0.398 56.661 56.287 -0.040 0.000 1.052 302 K CB 0.481 32.961 32.500 -0.034 0.000 0.861 302 K HN -0.010 nan 8.250 nan 0.000 0.535 303 N N 0.800 119.487 118.700 -0.022 0.000 2.746 303 N HA -0.150 4.590 4.740 0.001 0.000 0.250 303 N C -1.123 174.391 175.510 0.007 0.000 1.055 303 N CA 0.681 53.728 53.050 -0.005 0.000 0.699 303 N CB -1.155 37.329 38.487 -0.006 0.000 0.919 303 N HN 0.127 nan 8.380 nan 0.000 0.548 304 V N -2.396 117.528 119.914 0.016 0.000 2.914 304 V HA 0.902 5.022 4.120 0.001 0.000 0.314 304 V C 0.106 176.229 176.094 0.048 0.000 1.084 304 V CA -0.829 61.487 62.300 0.028 0.000 0.963 304 V CB 2.350 34.188 31.823 0.024 0.000 1.025 304 V HN -0.002 nan 8.190 nan 0.000 0.432 305 V N 5.733 125.672 119.914 0.042 0.000 2.483 305 V HA 0.619 4.740 4.120 0.001 0.000 0.295 305 V C 0.270 176.395 176.094 0.052 0.000 1.035 305 V CA -0.388 61.940 62.300 0.047 0.000 0.896 305 V CB 1.501 33.339 31.823 0.025 0.000 0.986 305 V HN 1.098 nan 8.190 nan 0.000 0.447 306 M N 4.415 124.056 119.600 0.069 0.000 2.535 306 M HA 0.686 5.166 4.480 0.001 0.000 0.314 306 M C -1.541 174.793 176.300 0.057 0.000 1.153 306 M CA -0.729 54.609 55.300 0.063 0.000 0.924 306 M CB 2.355 34.992 32.600 0.061 0.000 1.710 306 M HN 0.240 nan 8.290 nan 0.000 0.451 307 I N 3.427 124.029 120.570 0.054 0.000 2.304 307 I HA 0.334 4.505 4.170 0.001 0.000 0.291 307 I C 0.475 176.648 176.117 0.093 0.000 1.018 307 I CA 0.116 61.446 61.300 0.050 0.000 1.260 307 I CB 0.744 38.767 38.000 0.039 0.000 1.390 307 I HN 0.927 nan 8.210 nan 0.000 0.475 308 T N 2.734 117.357 114.554 0.114 0.000 2.942 308 T HA 0.833 5.183 4.350 0.001 0.000 0.289 308 T C -0.244 174.560 174.700 0.173 0.000 1.044 308 T CA -0.888 61.309 62.100 0.162 0.000 1.023 308 T CB 2.272 71.262 68.868 0.205 0.000 1.123 308 T HN 0.611 nan 8.240 nan 0.000 0.512 309 A N 2.264 125.203 122.820 0.197 0.000 2.252 309 A HA 0.638 4.958 4.320 0.001 0.000 0.309 309 A C -0.110 177.618 177.584 0.241 0.000 1.285 309 A CA -0.709 51.450 52.037 0.202 0.000 0.900 309 A CB 0.374 19.488 19.000 0.189 0.000 1.157 309 A HN 0.682 nan 8.150 nan 0.000 0.536 310 Q N 1.456 121.378 119.800 0.202 0.000 2.312 310 Q HA 0.418 4.758 4.340 0.001 0.000 0.263 310 Q C -1.038 175.079 176.000 0.195 0.000 0.995 310 Q CA -0.459 55.466 55.803 0.204 0.000 0.853 310 Q CB 2.006 30.793 28.738 0.083 0.000 1.300 310 Q HN 0.749 nan 8.270 nan 0.000 0.448 311 N N 1.810 120.652 118.700 0.236 0.000 2.732 311 N HA 0.104 4.844 4.740 0.001 0.000 0.235 311 N C -2.025 173.516 175.510 0.053 0.000 1.466 311 N CA -0.254 52.846 53.050 0.083 0.000 0.751 311 N CB 0.165 38.641 38.487 -0.018 0.000 1.317 311 N HN 0.733 nan 8.380 nan 0.000 0.525 312 H N -2.358 116.511 119.070 -0.334 0.000 2.974 312 H HA 0.622 5.178 4.556 0.001 0.000 0.366 312 H C 0.397 175.521 175.328 -0.341 0.000 1.155 312 H CA -1.103 54.798 56.048 -0.244 0.000 1.186 312 H CB 1.400 31.051 29.762 -0.186 0.000 1.799 312 H HN 0.050 nan 8.280 nan 0.000 0.541 313 G N 1.320 110.037 108.800 -0.138 0.000 2.939 313 G HA2 0.200 4.160 3.960 0.001 0.000 0.216 313 G HA3 0.200 4.160 3.960 0.001 0.000 0.216 313 G C -0.615 174.001 174.900 -0.473 0.000 1.125 313 G CA -0.024 44.892 45.100 -0.308 0.000 0.766 313 G HN 0.357 nan 8.290 nan 0.000 0.541 314 F N 0.014 119.922 119.950 -0.070 0.000 2.598 314 F HA 0.810 5.338 4.527 0.001 0.000 0.327 314 F C 0.299 176.097 175.800 -0.004 0.000 1.057 314 F CA -1.059 56.905 58.000 -0.059 0.000 0.957 314 F CB 2.282 41.242 39.000 -0.066 0.000 1.278 314 F HN 0.083 nan 8.300 nan 0.000 0.484 315 A N 0.243 123.158 122.820 0.158 0.000 2.594 315 A HA 0.777 5.097 4.320 0.001 0.000 0.291 315 A C -1.754 175.844 177.584 0.023 0.000 1.105 315 A CA -0.781 51.297 52.037 0.069 0.000 0.694 315 A CB 1.232 20.241 19.000 0.016 0.000 1.291 315 A HN 0.458 nan 8.150 nan 0.000 0.410 316 V N 1.914 121.828 119.914 0.001 0.000 2.498 316 V HA 0.212 4.332 4.120 0.001 0.000 0.279 316 V C -0.015 176.066 176.094 -0.021 0.000 1.048 316 V CA -0.346 61.928 62.300 -0.043 0.000 0.967 316 V CB 1.297 33.058 31.823 -0.103 0.000 0.988 316 V HN 0.850 nan 8.190 nan 0.000 0.473 317 D N 3.565 123.947 120.400 -0.031 0.000 2.358 317 D HA 0.010 4.651 4.640 0.001 0.000 0.258 317 D C 1.084 177.375 176.300 -0.016 0.000 1.223 317 D CA 0.229 54.218 54.000 -0.019 0.000 0.886 317 D CB 1.121 41.908 40.800 -0.022 0.000 1.120 317 D HN 0.776 nan 8.370 nan 0.000 0.482 318 E N 3.078 123.278 120.200 -0.001 0.000 2.150 318 E HA -0.174 4.177 4.350 0.001 0.000 0.193 318 E C 1.302 177.903 176.600 0.001 0.000 0.985 318 E CA 0.759 57.162 56.400 0.006 0.000 0.814 318 E CB 0.126 29.838 29.700 0.019 0.000 0.752 318 E HN 0.519 nan 8.360 nan 0.000 0.466 319 A N 0.393 123.212 122.820 -0.002 0.000 2.235 319 A HA -0.039 4.281 4.320 0.001 0.000 0.208 319 A C 1.883 179.461 177.584 -0.010 0.000 1.172 319 A CA 1.274 53.309 52.037 -0.003 0.000 0.786 319 A CB -0.343 18.656 19.000 -0.002 0.000 0.804 319 A HN 0.390 nan 8.150 nan 0.000 0.479 320 T N -3.702 110.842 114.554 -0.016 0.000 3.044 320 T HA 0.370 4.720 4.350 0.001 0.000 0.260 320 T C 0.170 174.853 174.700 -0.029 0.000 1.019 320 T CA -0.389 61.696 62.100 -0.024 0.000 0.921 320 T CB -0.361 68.487 68.868 -0.032 0.000 1.053 320 T HN 0.006 nan 8.240 nan 0.000 0.533 321 L N 4.304 125.514 121.223 -0.023 0.000 2.562 321 L HA 0.311 4.651 4.340 0.001 0.000 0.271 321 L C -1.979 174.881 176.870 -0.017 0.000 1.167 321 L CA -1.535 53.291 54.840 -0.022 0.000 0.917 321 L CB -0.003 42.051 42.059 -0.009 0.000 1.187 321 L HN 0.101 nan 8.230 nan 0.000 0.482 322 P HA 0.032 nan 4.420 nan 0.000 0.269 322 P C 0.306 177.602 177.300 -0.007 0.000 1.209 322 P CA -0.124 62.965 63.100 -0.018 0.000 0.776 322 P CB 0.699 32.385 31.700 -0.024 0.000 0.876 323 A N 3.419 126.237 122.820 -0.004 0.000 2.032 323 A HA -0.243 4.078 4.320 0.001 0.000 0.221 323 A C 1.538 179.127 177.584 0.009 0.000 1.165 323 A CA 2.037 54.075 52.037 0.001 0.000 0.645 323 A CB -1.505 17.495 19.000 -0.001 0.000 0.807 323 A HN 0.822 nan 8.150 nan 0.000 0.453 324 N N -1.377 117.329 118.700 0.011 0.000 2.449 324 N HA 0.236 4.977 4.740 0.001 0.000 0.191 324 N C -0.109 175.426 175.510 0.042 0.000 1.161 324 N CA -0.106 52.958 53.050 0.023 0.000 0.863 324 N CB 0.014 38.513 38.487 0.020 0.000 0.980 324 N HN 0.390 nan 8.380 nan 0.000 0.458 325 L N 2.162 123.405 121.223 0.034 0.000 2.316 325 L HA 0.399 4.739 4.340 0.001 0.000 0.280 325 L C -0.348 176.555 176.870 0.056 0.000 1.006 325 L CA -1.057 53.812 54.840 0.049 0.000 0.836 325 L CB 1.195 43.264 42.059 0.017 0.000 1.221 325 L HN 0.275 nan 8.230 nan 0.000 0.418 326 R N 2.711 123.263 120.500 0.087 0.000 2.536 326 R HA 0.650 4.990 4.340 0.001 0.000 0.279 326 R C -0.970 175.389 176.300 0.097 0.000 1.001 326 R CA -0.799 55.344 56.100 0.072 0.000 1.027 326 R CB 1.258 31.586 30.300 0.045 0.000 1.096 326 R HN 0.181 nan 8.270 nan 0.000 0.502 327 V N 2.397 122.351 119.914 0.067 0.000 2.461 327 V HA 0.118 4.239 4.120 0.001 0.000 0.275 327 V C 1.127 177.250 176.094 0.049 0.000 1.047 327 V CA 0.068 62.414 62.300 0.077 0.000 0.955 327 V CB 1.103 32.957 31.823 0.052 0.000 0.988 327 V HN 1.128 nan 8.190 nan 0.000 0.471 328 T N 0.532 115.132 114.554 0.077 0.000 2.990 328 T HA 0.245 4.595 4.350 0.001 0.000 0.249 328 T C 0.359 174.798 174.700 -0.434 0.000 1.039 328 T CA 0.237 62.275 62.100 -0.103 0.000 1.036 328 T CB 0.067 68.959 68.868 0.040 0.000 0.994 328 T HN 0.686 nan 8.240 nan 0.000 0.489 329 H N -0.101 119.041 119.070 0.121 0.000 2.996 329 H HA 0.765 5.322 4.556 0.001 0.000 0.368 329 H C -1.183 174.179 175.328 0.056 0.000 1.185 329 H CA -0.879 55.240 56.048 0.117 0.000 1.160 329 H CB 1.858 31.759 29.762 0.232 0.000 1.820 329 H HN 0.072 nan 8.280 nan 0.000 0.547 330 K N 0.449 120.952 120.400 0.173 0.000 2.508 330 K HA 0.490 4.810 4.320 0.001 0.000 0.260 330 K C -0.736 175.924 176.600 0.099 0.000 0.949 330 K CA -1.000 55.349 56.287 0.104 0.000 0.834 330 K CB 2.815 35.363 32.500 0.081 0.000 1.365 330 K HN 0.471 nan 8.250 nan 0.000 0.437 331 S N 1.323 117.082 115.700 0.098 0.000 2.549 331 S HA 0.115 4.586 4.470 0.001 0.000 0.279 331 S C 0.589 175.257 174.600 0.113 0.000 1.321 331 S CA -0.446 57.834 58.200 0.134 0.000 1.054 331 S CB 0.322 63.672 63.200 0.250 0.000 0.899 331 S HN 0.494 nan 8.310 nan 0.000 0.497 332 L N 5.288 126.534 121.223 0.038 0.000 2.567 332 L HA 0.340 4.680 4.340 0.001 0.000 0.225 332 L C 1.158 178.082 176.870 0.090 0.000 1.119 332 L CA 0.864 55.716 54.840 0.019 0.000 0.871 332 L CB -0.796 41.234 42.059 -0.047 0.000 1.036 332 L HN 0.692 nan 8.230 nan 0.000 0.459 333 F N 0.309 120.231 119.950 -0.048 0.000 2.220 333 F HA -0.018 4.509 4.527 0.001 0.000 0.290 333 F C 1.917 177.724 175.800 0.012 0.000 1.080 333 F CA 1.156 59.090 58.000 -0.111 0.000 1.318 333 F CB -0.328 38.454 39.000 -0.363 0.000 1.063 333 F HN 0.321 nan 8.300 nan 0.000 0.498 334 D N -2.928 117.650 120.400 0.297 0.000 2.520 334 D HA 0.225 4.866 4.640 0.001 0.000 0.223 334 D C 1.612 178.011 176.300 0.164 0.000 1.186 334 D CA 0.788 54.919 54.000 0.218 0.000 0.821 334 D CB 0.027 40.970 40.800 0.238 0.000 1.072 334 D HN 0.288 nan 8.370 nan 0.000 0.518 335 G N 0.696 109.591 108.800 0.158 0.000 2.179 335 G HA2 -0.295 3.666 3.960 0.001 0.000 0.260 335 G HA3 -0.295 3.666 3.960 0.001 0.000 0.260 335 G C 0.578 175.543 174.900 0.109 0.000 0.977 335 G CA 0.693 45.860 45.100 0.113 0.000 0.641 335 G HN 0.852 nan 8.290 nan 0.000 0.533 336 T N -1.103 113.541 114.554 0.150 0.000 2.856 336 T HA 0.546 4.896 4.350 0.001 0.000 0.306 336 T C 0.639 175.394 174.700 0.091 0.000 1.062 336 T CA -0.318 61.856 62.100 0.124 0.000 1.083 336 T CB 1.879 70.835 68.868 0.146 0.000 0.984 336 T HN 0.886 nan 8.240 nan 0.000 0.542 337 L N 2.287 123.542 121.223 0.054 0.000 2.455 337 L HA 0.207 4.548 4.340 0.001 0.000 0.272 337 L C 1.167 178.005 176.870 -0.053 0.000 1.174 337 L CA 0.631 55.492 54.840 0.036 0.000 0.869 337 L CB 0.359 42.452 42.059 0.057 0.000 1.130 337 L HN 0.749 nan 8.230 nan 0.000 0.474 338 Q N 3.222 122.974 119.800 -0.081 0.000 2.288 338 Q HA 0.382 4.723 4.340 0.001 0.000 0.256 338 Q C 0.208 175.962 176.000 -0.410 0.000 0.835 338 Q CA 0.544 56.133 55.803 -0.356 0.000 0.958 338 Q CB 1.490 30.025 28.738 -0.337 0.000 1.125 338 Q HN 0.810 nan 8.270 nan 0.000 0.513 339 G N 1.290 110.134 108.800 0.074 0.000 2.742 339 G HA2 0.623 4.583 3.960 0.001 0.000 0.296 339 G HA3 0.623 4.583 3.960 0.001 0.000 0.296 339 G C -1.182 173.937 174.900 0.365 0.000 1.436 339 G CA -0.585 44.712 45.100 0.327 0.000 0.928 339 G HN 0.094 nan 8.290 nan 0.000 0.520 340 I N -1.407 119.392 120.570 0.383 0.000 2.894 340 I HA 0.732 4.903 4.170 0.001 0.000 0.302 340 I C -1.585 174.717 176.117 0.307 0.000 1.188 340 I CA -1.179 60.286 61.300 0.276 0.000 1.014 340 I CB 2.996 41.095 38.000 0.165 0.000 1.242 340 I HN 0.522 nan 8.210 nan 0.000 0.430 341 H N 3.555 122.735 119.070 0.183 0.000 2.782 341 H HA 0.464 5.021 4.556 0.001 0.000 0.347 341 H C -1.025 174.372 175.328 0.115 0.000 1.038 341 H CA -0.739 55.423 56.048 0.191 0.000 1.255 341 H CB 2.165 32.016 29.762 0.148 0.000 1.623 341 H HN 0.548 nan 8.280 nan 0.000 0.525 342 R N 2.143 122.874 120.500 0.385 0.000 2.484 342 R HA 0.008 4.348 4.340 0.001 0.000 0.293 342 R C 1.148 177.632 176.300 0.306 0.000 1.023 342 R CA 0.499 56.757 56.100 0.264 0.000 1.037 342 R CB 0.308 30.714 30.300 0.178 0.000 0.951 342 R HN 0.800 nan 8.270 nan 0.000 0.418 343 T N -1.831 112.808 114.554 0.142 0.000 3.023 343 T HA -0.108 4.242 4.350 0.001 0.000 0.266 343 T C 0.927 175.656 174.700 0.049 0.000 1.093 343 T CA 1.079 63.216 62.100 0.062 0.000 1.129 343 T CB 0.089 68.977 68.868 0.033 0.000 0.899 343 T HN 0.591 nan 8.240 nan 0.000 0.491 344 D N -0.219 120.223 120.400 0.069 0.000 2.417 344 D HA 0.150 4.790 4.640 0.001 0.000 0.207 344 D C 0.594 176.936 176.300 0.071 0.000 1.075 344 D CA -0.039 53.994 54.000 0.055 0.000 0.851 344 D CB 0.322 41.146 40.800 0.040 0.000 0.976 344 D HN 0.188 nan 8.370 nan 0.000 0.505 345 K N 0.581 121.046 120.400 0.109 0.000 2.482 345 K HA 0.349 4.670 4.320 0.001 0.000 0.257 345 K C -2.775 173.932 176.600 0.178 0.000 0.969 345 K CA -1.820 54.534 56.287 0.110 0.000 0.842 345 K CB 2.525 35.075 32.500 0.084 0.000 1.359 345 K HN -0.227 nan 8.250 nan 0.000 0.441 346 P HA 0.161 nan 4.420 nan 0.000 0.226 346 P C -1.172 176.224 177.300 0.161 0.000 1.783 346 P CA -0.069 63.131 63.100 0.167 0.000 0.980 346 P CB -0.198 31.541 31.700 0.065 0.000 1.967 347 A N 2.326 125.236 122.820 0.150 0.000 2.374 347 A HA 0.785 5.105 4.320 0.001 0.000 0.305 347 A C -0.928 176.626 177.584 -0.049 0.000 1.053 347 A CA -0.548 51.539 52.037 0.084 0.000 0.726 347 A CB 1.293 20.325 19.000 0.055 0.000 1.229 347 A HN 0.281 nan 8.150 nan 0.000 0.431 348 F N 0.607 120.415 119.950 -0.236 0.000 2.662 348 F HA 0.887 5.414 4.527 0.001 0.000 0.312 348 F C -0.471 175.396 175.800 0.112 0.000 1.113 348 F CA -0.547 57.329 58.000 -0.207 0.000 0.951 348 F CB 1.293 40.035 39.000 -0.430 0.000 1.344 348 F HN 1.037 nan 8.300 nan 0.000 0.462 349 S N 1.163 116.876 115.700 0.021 0.000 2.588 349 S HA 0.797 5.267 4.470 0.001 0.000 0.269 349 S C -2.195 172.522 174.600 0.194 0.000 1.157 349 S CA -0.665 57.524 58.200 -0.018 0.000 0.824 349 S CB 1.954 65.136 63.200 -0.029 0.000 1.126 349 S HN 1.178 nan 8.310 nan 0.000 0.464 350 F N 1.398 121.196 119.950 -0.254 0.000 2.547 350 F HA 0.588 5.115 4.527 0.001 0.000 0.316 350 F C 0.934 176.317 175.800 -0.696 0.000 1.121 350 F CA -0.750 56.988 58.000 -0.436 0.000 0.911 350 F CB 2.525 41.358 39.000 -0.278 0.000 1.179 350 F HN 0.788 nan 8.300 nan 0.000 0.443 351 Q N 3.211 122.126 119.800 -1.476 0.000 2.230 351 Q HA 0.201 4.541 4.340 0.001 0.000 0.202 351 Q C 0.835 176.237 176.000 -0.997 0.000 0.963 351 Q CA 1.367 56.413 55.803 -1.263 0.000 0.866 351 Q CB -0.234 27.749 28.738 -1.259 0.000 0.931 351 Q HN 0.839 nan 8.270 nan 0.000 0.452 352 G N -1.190 106.953 108.800 -1.095 0.000 2.532 352 G HA2 0.232 4.193 3.960 0.001 0.000 0.291 352 G HA3 0.232 4.193 3.960 0.001 0.000 0.291 352 G C -0.988 173.758 174.900 -0.258 0.000 1.349 352 G CA -0.566 44.263 45.100 -0.451 0.000 1.038 352 G HN 0.382 nan 8.290 nan 0.000 0.518 353 H N 0.507 119.667 119.070 0.150 0.000 2.691 353 H HA 0.209 4.765 4.556 0.001 0.000 0.281 353 H C -1.676 173.758 175.328 0.177 0.000 1.121 353 H CA -1.352 54.780 56.048 0.139 0.000 1.254 353 H CB 2.057 31.876 29.762 0.096 0.000 1.390 353 H HN 0.208 nan 8.280 nan 0.000 0.491 354 P HA -0.164 nan 4.420 nan 0.000 0.222 354 P C 1.517 179.020 177.300 0.338 0.000 1.147 354 P CA 0.952 64.163 63.100 0.185 0.000 0.790 354 P CB 0.411 32.123 31.700 0.020 0.000 0.780 355 E N -0.010 120.420 120.200 0.384 0.000 2.481 355 E HA 0.024 4.374 4.350 0.001 0.000 0.195 355 E C 1.027 177.707 176.600 0.135 0.000 1.047 355 E CA 0.767 57.334 56.400 0.280 0.000 0.867 355 E CB -0.827 29.039 29.700 0.277 0.000 0.858 355 E HN 0.059 nan 8.360 nan 0.000 0.513 356 A N 1.121 124.050 122.820 0.182 0.000 5.481 356 A HA -0.348 3.973 4.320 0.001 0.000 0.318 356 A C 0.893 178.524 177.584 0.078 0.000 1.837 356 A CA 2.410 54.533 52.037 0.144 0.000 0.717 356 A CB -1.908 17.187 19.000 0.159 0.000 1.349 356 A HN 0.999 nan 8.150 nan 0.000 0.388 357 S N -0.864 114.869 115.700 0.057 0.000 3.727 357 S HA -0.044 4.426 4.470 0.001 0.000 0.444 357 S C -1.972 172.624 174.600 -0.006 0.000 0.867 357 S CA 0.958 59.163 58.200 0.009 0.000 1.324 357 S CB -1.000 62.197 63.200 -0.005 0.000 0.890 357 S HN 1.143 nan 8.310 nan 0.000 0.599 358 P HA 0.820 nan 4.420 nan 0.000 0.285 358 P C 0.576 177.918 177.300 0.069 0.000 1.285 358 P CA 0.618 63.728 63.100 0.016 0.000 0.854 358 P CB 1.445 33.138 31.700 -0.010 0.000 1.180 359 G N -0.059 108.797 108.800 0.092 0.000 2.343 359 G HA2 0.046 4.006 3.960 0.001 0.000 0.562 359 G HA3 0.046 4.006 3.960 0.001 0.000 0.562 359 G C -3.222 171.790 174.900 0.186 0.000 1.269 359 G CA -0.930 44.243 45.100 0.121 0.000 1.011 359 G HN 0.465 nan 8.290 nan 0.000 0.498 360 P HA 0.296 nan 4.420 nan 0.000 0.268 360 P C 0.310 177.783 177.300 0.288 0.000 1.204 360 P CA 0.038 63.237 63.100 0.165 0.000 0.768 360 P CB 0.082 31.849 31.700 0.111 0.000 0.842 361 H N 0.383 119.493 119.070 0.067 0.000 2.547 361 H HA -0.044 4.512 4.556 0.001 0.000 0.266 361 H C 0.621 175.987 175.328 0.064 0.000 0.988 361 H CA -0.095 55.996 56.048 0.071 0.000 1.147 361 H CB 0.120 29.920 29.762 0.063 0.000 1.365 361 H HN 0.444 nan 8.280 nan 0.000 0.589 362 D N 1.520 122.021 120.400 0.167 0.000 2.203 362 D HA -0.160 4.481 4.640 0.001 0.000 0.199 362 D C 2.005 178.339 176.300 0.057 0.000 0.997 362 D CA 1.240 55.299 54.000 0.099 0.000 0.863 362 D CB -0.051 40.796 40.800 0.078 0.000 0.928 362 D HN 0.442 nan 8.370 nan 0.000 0.458 363 A N -0.044 122.801 122.820 0.042 0.000 2.275 363 A HA 0.446 4.767 4.320 0.001 0.000 0.212 363 A C 2.082 179.653 177.584 -0.022 0.000 1.201 363 A CA 0.786 52.770 52.037 -0.088 0.000 0.843 363 A CB -0.105 18.765 19.000 -0.216 0.000 0.873 363 A HN 0.152 nan 8.150 nan 0.000 0.492 364 A N 1.359 124.242 122.820 0.105 0.000 1.978 364 A HA -0.054 4.267 4.320 0.001 0.000 0.220 364 A C -0.118 177.614 177.584 0.246 0.000 1.170 364 A CA 1.739 53.912 52.037 0.226 0.000 0.636 364 A CB -1.365 17.708 19.000 0.122 0.000 0.810 364 A HN 0.420 nan 8.150 nan 0.000 0.448 365 P HA -0.089 nan 4.420 nan 0.000 0.226 365 P C 1.241 178.603 177.300 0.104 0.000 1.146 365 P CA 0.532 63.694 63.100 0.104 0.000 0.773 365 P CB -0.106 31.627 31.700 0.054 0.000 0.772 366 L N -2.339 118.914 121.223 0.050 0.000 2.079 366 L HA -0.166 4.175 4.340 0.001 0.000 0.210 366 L C 2.122 178.992 176.870 -0.001 0.000 1.081 366 L CA 1.656 56.489 54.840 -0.012 0.000 0.752 366 L CB -0.907 41.025 42.059 -0.211 0.000 0.896 366 L HN -0.079 nan 8.230 nan 0.000 0.433 367 F N -0.184 119.785 119.950 0.031 0.000 2.216 367 F HA -0.227 4.300 4.527 0.001 0.000 0.300 367 F C 2.245 178.096 175.800 0.085 0.000 1.085 367 F CA 1.323 59.355 58.000 0.054 0.000 1.326 367 F CB -0.385 38.677 39.000 0.104 0.000 1.027 367 F HN 0.188 nan 8.300 nan 0.000 0.497 368 D N -1.662 118.898 120.400 0.267 0.000 2.269 368 D HA -0.174 4.466 4.640 0.001 0.000 0.208 368 D C 1.864 178.221 176.300 0.095 0.000 0.963 368 D CA 1.067 55.161 54.000 0.156 0.000 0.864 368 D CB -0.474 40.397 40.800 0.119 0.000 0.936 368 D HN 0.369 nan 8.370 nan 0.000 0.505 369 H N 0.282 119.337 119.070 -0.026 0.000 2.389 369 H HA -0.116 4.440 4.556 0.001 0.000 0.299 369 H C 1.721 176.990 175.328 -0.100 0.000 1.081 369 H CA 0.985 56.932 56.048 -0.167 0.000 1.345 369 H CB -0.436 29.089 29.762 -0.395 0.000 1.393 369 H HN -0.011 nan 8.280 nan 0.000 0.520 370 F N 0.619 120.416 119.950 -0.255 0.000 2.216 370 F HA -0.117 4.411 4.527 0.001 0.000 0.300 370 F C 1.829 177.525 175.800 -0.173 0.000 1.085 370 F CA 0.829 58.724 58.000 -0.174 0.000 1.326 370 F CB -0.308 38.571 39.000 -0.201 0.000 1.027 370 F HN 0.208 nan 8.300 nan 0.000 0.497 371 I N 0.006 120.446 120.570 -0.216 0.000 2.406 371 I HA -0.169 4.002 4.170 0.001 0.000 0.249 371 I C 2.190 178.074 176.117 -0.388 0.000 1.122 371 I CA 0.871 61.938 61.300 -0.388 0.000 1.431 371 I CB -1.256 36.651 38.000 -0.154 0.000 1.087 371 I HN 0.202 nan 8.210 nan 0.000 0.424 372 E N 1.121 121.174 120.200 -0.245 0.000 2.021 372 E HA -0.235 4.116 4.350 0.001 0.000 0.200 372 E C 2.356 178.820 176.600 -0.226 0.000 1.015 372 E CA 1.348 57.635 56.400 -0.189 0.000 0.824 372 E CB -0.256 29.370 29.700 -0.124 0.000 0.762 372 E HN 0.369 nan 8.360 nan 0.000 0.454 373 L N 0.781 121.836 121.223 -0.279 0.000 2.089 373 L HA -0.259 4.082 4.340 0.001 0.000 0.213 373 L C 2.524 179.277 176.870 -0.195 0.000 1.079 373 L CA 1.032 55.745 54.840 -0.211 0.000 0.758 373 L CB -0.538 41.393 42.059 -0.214 0.000 0.891 373 L HN 0.259 nan 8.230 nan 0.000 0.433 374 I N -0.438 119.918 120.570 -0.356 0.000 2.202 374 I HA -0.250 3.920 4.170 0.001 0.000 0.242 374 I C 2.484 178.417 176.117 -0.307 0.000 1.091 374 I CA 1.287 62.346 61.300 -0.401 0.000 1.368 374 I CB -0.248 37.298 38.000 -0.757 0.000 1.058 374 I HN 0.301 nan 8.210 nan 0.000 0.410 375 E N 0.410 120.382 120.200 -0.381 0.000 2.085 375 E HA -0.318 4.032 4.350 0.001 0.000 0.194 375 E C 2.121 178.671 176.600 -0.084 0.000 0.994 375 E CA 1.451 57.716 56.400 -0.226 0.000 0.801 375 E CB -0.143 29.459 29.700 -0.163 0.000 0.743 375 E HN 0.534 nan 8.360 nan 0.000 0.453 376 Q N 0.165 119.922 119.800 -0.073 0.000 2.119 376 Q HA -0.218 4.122 4.340 0.001 0.000 0.201 376 Q C 1.988 178.010 176.000 0.037 0.000 0.972 376 Q CA 1.186 56.979 55.803 -0.017 0.000 0.847 376 Q CB -0.278 28.449 28.738 -0.018 0.000 0.903 376 Q HN 0.357 nan 8.270 nan 0.000 0.433 377 Y N 0.897 121.145 120.300 -0.087 0.000 2.439 377 Y HA 0.022 4.572 4.550 0.001 0.000 0.292 377 Y C 1.668 177.545 175.900 -0.040 0.000 1.130 377 Y CA 1.123 59.189 58.100 -0.057 0.000 1.254 377 Y CB 0.162 38.582 38.460 -0.066 0.000 1.000 377 Y HN 0.043 nan 8.280 nan 0.000 0.554 378 R N -0.312 120.162 120.500 -0.043 0.000 2.210 378 R HA -0.018 4.323 4.340 0.001 0.000 0.203 378 R C 2.239 178.489 176.300 -0.083 0.000 1.010 378 R CA 0.405 56.446 56.100 -0.099 0.000 1.008 378 R CB 0.010 30.311 30.300 0.002 0.000 0.923 378 R HN 0.162 nan 8.270 nan 0.000 0.469 379 K N 0.189 120.559 120.400 -0.050 0.000 2.057 379 K HA -0.033 4.287 4.320 0.001 0.000 0.206 379 K C 0.455 177.023 176.600 -0.053 0.000 1.050 379 K CA 1.119 57.386 56.287 -0.034 0.000 0.935 379 K CB 0.155 32.647 32.500 -0.015 0.000 0.715 379 K HN 0.105 nan 8.250 nan 0.000 0.439 380 T N 0.000 114.509 114.554 -0.075 0.000 3.816 380 T HA 0.000 4.350 4.350 0.001 0.000 0.228 380 T CA 0.000 62.050 62.100 -0.083 0.000 1.349 380 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658