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 3a2r_1_X DATA FIRST_RESID 1 DATA SEQUENCE QVTLYGTIKA GVEVSRVKDA GTYKAQGGKS KTATQIADFG SKIGFKGQED DATA SEQUENCE LGNGMKAIWQ LEQKASIAGT NSGWGNRQSF IGLKGGFGTV RAGNLNTVLK DATA SEQUENCE DSGDNVNAWE SGSNTEDVLG LGTIGRVESR EISVRYDSPV FAGFSGSVQY DATA SEQUENCE VPRDNANDVD KYKHTKSSRE SYHAGLKYEN AGFFGQYAGS FAKYADLNTD DATA SEQUENCE AERVAVNTAN AHPVKDYQVH RVVAGYDAND LYVSVAGQYE AAKNNEVGSI DATA SEQUENCE KGKKHEQTQV AATAAYRFGN VTPRVSYAHG FKAKVNGVKD ANYQYDQVIV DATA SEQUENCE GADYDFSKRT SALVSAGWLK QGKGAGKVEQ TASMVGLRHK F 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.100 176.000 0.167 0.000 1.003 1 Q CA 0.000 55.867 55.803 0.107 0.000 1.022 1 Q CB 0.000 28.773 28.738 0.058 0.000 1.108 2 V N 1.412 121.412 119.914 0.142 0.000 2.924 2 V HA 0.709 4.801 4.120 -0.047 0.000 0.300 2 V C -1.038 175.137 176.094 0.135 0.000 1.227 2 V CA -0.106 62.312 62.300 0.195 0.000 0.954 2 V CB 1.998 34.018 31.823 0.328 0.000 1.055 2 V HN 0.857 nan 8.190 nan 0.000 0.429 3 T N 2.792 117.408 114.554 0.102 0.000 2.933 3 T HA 0.746 5.068 4.350 -0.047 0.000 0.305 3 T C -1.491 173.319 174.700 0.184 0.000 1.092 3 T CA -0.557 61.607 62.100 0.106 0.000 1.008 3 T CB 1.630 70.510 68.868 0.020 0.000 1.102 3 T HN 0.749 nan 8.240 nan 0.000 0.469 4 L N 5.418 126.751 121.223 0.184 0.000 2.289 4 L HA 0.832 5.144 4.340 -0.047 0.000 0.285 4 L C -1.108 175.824 176.870 0.103 0.000 1.049 4 L CA -0.333 54.559 54.840 0.087 0.000 0.804 4 L CB 0.453 42.594 42.059 0.136 0.000 1.195 4 L HN 0.861 nan 8.230 nan 0.000 0.428 5 Y N 2.560 122.675 120.300 -0.307 0.000 2.705 5 Y HA 0.991 5.513 4.550 -0.046 0.000 0.332 5 Y C -0.344 174.917 175.900 -1.066 0.000 1.221 5 Y CA -0.789 56.962 58.100 -0.583 0.000 1.059 5 Y CB 1.045 39.249 38.460 -0.426 0.000 1.298 5 Y HN 0.874 nan 8.280 nan 0.000 0.459 6 G N -0.400 107.419 108.800 -1.635 0.000 2.316 6 G HA2 0.482 4.414 3.960 -0.047 0.000 0.296 6 G HA3 0.482 4.414 3.960 -0.047 0.000 0.296 6 G C -2.002 172.325 174.900 -0.955 0.000 1.399 6 G CA -0.669 43.559 45.100 -1.452 0.000 0.833 6 G HN 0.768 nan 8.290 nan 0.000 0.565 7 T N 1.165 115.553 114.554 -0.276 0.000 2.879 7 T HA 0.562 4.884 4.350 -0.047 0.000 0.290 7 T C -0.300 174.495 174.700 0.159 0.000 0.993 7 T CA -0.472 61.617 62.100 -0.019 0.000 0.975 7 T CB 1.235 70.082 68.868 -0.036 0.000 0.981 7 T HN 0.494 nan 8.240 nan 0.000 0.439 8 I N 4.196 124.923 120.570 0.262 0.000 2.359 8 I HA 0.538 4.680 4.170 -0.047 0.000 0.294 8 I C 0.142 176.321 176.117 0.103 0.000 0.987 8 I CA -0.843 60.556 61.300 0.166 0.000 1.225 8 I CB 0.957 39.045 38.000 0.146 0.000 1.366 8 I HN 0.745 nan 8.210 nan 0.000 0.466 9 K N 4.768 125.190 120.400 0.036 0.000 2.557 9 K HA 0.933 5.225 4.320 -0.047 0.000 0.257 9 K C -1.617 174.868 176.600 -0.192 0.000 0.933 9 K CA -0.884 55.398 56.287 -0.009 0.000 0.820 9 K CB 2.628 35.193 32.500 0.109 0.000 1.330 9 K HN 0.663 nan 8.250 nan 0.000 0.432 10 A N 1.049 123.568 122.820 -0.502 0.000 2.544 10 A HA 0.915 5.207 4.320 -0.047 0.000 0.291 10 A C -1.032 175.873 177.584 -1.132 0.000 1.055 10 A CA -0.244 51.233 52.037 -0.935 0.000 0.651 10 A CB 1.209 19.963 19.000 -0.410 0.000 1.296 10 A HN 1.322 nan 8.150 nan 0.000 0.431 11 G N -1.712 106.465 108.800 -1.039 0.000 2.428 11 G HA2 0.683 4.615 3.960 -0.047 0.000 0.304 11 G HA3 0.683 4.615 3.960 -0.047 0.000 0.304 11 G C -1.002 173.846 174.900 -0.086 0.000 1.303 11 G CA 0.370 45.218 45.100 -0.421 0.000 0.825 11 G HN 2.188 nan 8.290 nan 0.000 0.484 12 V N -1.376 118.571 119.914 0.054 0.000 2.435 12 V HA 0.857 4.949 4.120 -0.047 0.000 0.290 12 V C -0.398 175.776 176.094 0.133 0.000 1.030 12 V CA -0.660 61.688 62.300 0.079 0.000 0.881 12 V CB 1.095 32.939 31.823 0.034 0.000 0.983 12 V HN 0.785 nan 8.190 nan 0.000 0.445 13 E N 3.817 124.086 120.200 0.115 0.000 2.221 13 E HA 0.771 5.093 4.350 -0.047 0.000 0.268 13 E C -1.394 175.216 176.600 0.017 0.000 0.933 13 E CA -1.015 55.427 56.400 0.069 0.000 0.809 13 E CB 2.739 32.475 29.700 0.061 0.000 1.190 13 E HN 0.597 nan 8.360 nan 0.000 0.406 14 V N 1.918 121.821 119.914 -0.019 0.000 2.525 14 V HA 0.444 4.536 4.120 -0.047 0.000 0.299 14 V C -0.669 175.386 176.094 -0.065 0.000 1.034 14 V CA -0.464 61.816 62.300 -0.033 0.000 0.863 14 V CB 1.595 33.401 31.823 -0.028 0.000 0.999 14 V HN 0.850 nan 8.190 nan 0.000 0.423 15 S N 5.243 120.906 115.700 -0.060 0.000 2.618 15 S HA 0.905 5.347 4.470 -0.047 0.000 0.277 15 S C -0.985 173.570 174.600 -0.075 0.000 1.138 15 S CA -0.965 57.189 58.200 -0.077 0.000 0.844 15 S CB 2.906 66.060 63.200 -0.076 0.000 1.127 15 S HN 0.763 nan 8.310 nan 0.000 0.474 16 R N 0.977 121.428 120.500 -0.082 0.000 2.566 16 R HA 0.640 4.952 4.340 -0.047 0.000 0.271 16 R C -2.077 174.165 176.300 -0.096 0.000 1.071 16 R CA -0.604 55.436 56.100 -0.101 0.000 0.915 16 R CB 1.952 32.205 30.300 -0.078 0.000 1.228 16 R HN 0.672 nan 8.270 nan 0.000 0.449 17 V N 3.113 122.937 119.914 -0.149 0.000 2.667 17 V HA 0.465 4.557 4.120 -0.047 0.000 0.308 17 V C -0.404 175.626 176.094 -0.107 0.000 1.048 17 V CA -0.831 61.418 62.300 -0.085 0.000 0.928 17 V CB 1.784 33.619 31.823 0.020 0.000 1.004 17 V HN 0.679 nan 8.190 nan 0.000 0.444 18 K N 2.638 123.037 120.400 -0.003 0.000 2.449 18 K HA 0.537 4.829 4.320 -0.047 0.000 0.257 18 K C -1.506 175.152 176.600 0.096 0.000 0.989 18 K CA -0.317 55.989 56.287 0.031 0.000 0.916 18 K CB 0.817 33.331 32.500 0.024 0.000 1.136 18 K HN 0.795 nan 8.250 nan 0.000 0.439 19 D N 3.830 124.341 120.400 0.185 0.000 2.323 19 D HA 0.261 4.873 4.640 -0.047 0.000 0.242 19 D C 0.569 176.960 176.300 0.152 0.000 1.347 19 D CA -0.315 53.786 54.000 0.169 0.000 0.988 19 D CB 1.393 42.311 40.800 0.197 0.000 1.314 19 D HN 0.472 nan 8.370 nan 0.000 0.564 20 A N 2.824 125.695 122.820 0.085 0.000 1.917 20 A HA -0.044 4.248 4.320 -0.047 0.000 0.219 20 A C 2.090 179.692 177.584 0.030 0.000 1.182 20 A CA 2.128 54.202 52.037 0.061 0.000 0.633 20 A CB -0.960 18.063 19.000 0.039 0.000 0.819 20 A HN 0.624 nan 8.150 nan 0.000 0.448 21 G N -1.066 107.736 108.800 0.003 0.000 2.440 21 G HA2 -0.215 3.717 3.960 -0.047 0.000 0.218 21 G HA3 -0.215 3.717 3.960 -0.047 0.000 0.218 21 G C 1.667 176.518 174.900 -0.082 0.000 1.154 21 G CA 2.219 47.300 45.100 -0.033 0.000 0.767 21 G HN 0.827 nan 8.290 nan 0.000 0.552 22 T N -3.957 110.504 114.554 -0.154 0.000 3.000 22 T HA 0.270 4.592 4.350 -0.047 0.000 0.248 22 T C 0.326 174.765 174.700 -0.436 0.000 1.034 22 T CA -0.270 61.627 62.100 -0.340 0.000 1.060 22 T CB 0.113 68.673 68.868 -0.513 0.000 0.983 22 T HN 0.078 nan 8.240 nan 0.000 0.482 23 Y N 3.092 123.389 120.300 -0.005 0.000 2.478 23 Y HA 0.462 4.984 4.550 -0.047 0.000 0.329 23 Y C 1.389 177.288 175.900 -0.001 0.000 0.967 23 Y CA -1.902 56.196 58.100 -0.003 0.000 1.255 23 Y CB 1.440 39.898 38.460 -0.003 0.000 1.103 23 Y HN 0.007 nan 8.280 nan 0.000 0.497 24 K N 1.132 121.601 120.400 0.115 0.000 2.439 24 K HA 0.123 4.415 4.320 -0.047 0.000 0.197 24 K C 0.550 177.192 176.600 0.071 0.000 1.041 24 K CA 0.575 56.903 56.287 0.068 0.000 0.970 24 K CB -0.237 32.285 32.500 0.037 0.000 0.773 24 K HN 0.563 nan 8.250 nan 0.000 0.479 25 A N 2.735 125.610 122.820 0.093 0.000 2.492 25 A HA -0.007 4.285 4.320 -0.047 0.000 0.236 25 A C -0.118 177.494 177.584 0.046 0.000 1.078 25 A CA -0.119 51.954 52.037 0.060 0.000 0.773 25 A CB -0.207 18.824 19.000 0.052 0.000 1.023 25 A HN 0.553 nan 8.150 nan 0.000 0.504 26 Q N 0.737 120.554 119.800 0.028 0.000 2.308 26 Q HA 0.352 4.665 4.340 -0.047 0.000 0.313 26 Q C 0.885 176.898 176.000 0.021 0.000 1.075 26 Q CA 0.324 56.140 55.803 0.022 0.000 0.995 26 Q CB -0.268 28.478 28.738 0.014 0.000 1.107 26 Q HN 2.074 nan 8.270 nan 0.000 0.380 27 G N 2.219 111.034 108.800 0.024 0.000 2.166 27 G HA2 -0.217 3.715 3.960 -0.047 0.000 0.260 27 G HA3 -0.217 3.715 3.960 -0.047 0.000 0.260 27 G C 0.798 175.719 174.900 0.035 0.000 0.986 27 G CA 0.214 45.329 45.100 0.024 0.000 0.683 27 G HN 1.993 nan 8.290 nan 0.000 0.527 28 G N -1.229 107.603 108.800 0.052 0.000 2.160 28 G HA2 -0.289 3.643 3.960 -0.047 0.000 0.251 28 G HA3 -0.289 3.643 3.960 -0.047 0.000 0.251 28 G C 0.243 175.198 174.900 0.091 0.000 1.008 28 G CA 1.141 46.294 45.100 0.089 0.000 0.724 28 G HN 0.991 nan 8.290 nan 0.000 0.514 29 K N 1.112 121.526 120.400 0.023 0.000 2.201 29 K HA 0.505 4.797 4.320 -0.047 0.000 0.278 29 K C 1.157 177.628 176.600 -0.215 0.000 1.027 29 K CA 0.170 56.412 56.287 -0.075 0.000 0.909 29 K CB 1.212 33.677 32.500 -0.059 0.000 1.062 29 K HN 0.427 nan 8.250 nan 0.000 0.465 30 S N 2.348 117.706 115.700 -0.569 0.000 2.606 30 S HA 0.147 4.589 4.470 -0.047 0.000 0.257 30 S C 0.273 174.663 174.600 -0.351 0.000 1.327 30 S CA -0.477 57.214 58.200 -0.849 0.000 0.984 30 S CB 0.681 63.095 63.200 -1.309 0.000 0.941 30 S HN 0.394 nan 8.310 nan 0.000 0.576 31 K N -0.011 120.238 120.400 -0.252 0.000 2.140 31 K HA 0.384 4.676 4.320 -0.047 0.000 0.237 31 K C -0.178 176.345 176.600 -0.129 0.000 1.045 31 K CA -0.073 56.134 56.287 -0.133 0.000 0.896 31 K CB 0.234 32.690 32.500 -0.073 0.000 1.122 31 K HN 0.657 nan 8.250 nan 0.000 0.503 32 T N 1.209 115.716 114.554 -0.078 0.000 2.744 32 T HA 0.488 4.810 4.350 -0.047 0.000 0.291 32 T C -0.587 174.086 174.700 -0.046 0.000 0.957 32 T CA -0.667 61.395 62.100 -0.063 0.000 1.002 32 T CB 1.127 69.969 68.868 -0.043 0.000 0.919 32 T HN 0.552 nan 8.240 nan 0.000 0.468 33 A N 3.226 126.019 122.820 -0.045 0.000 2.303 33 A HA 0.724 5.016 4.320 -0.047 0.000 0.317 33 A C 0.207 177.780 177.584 -0.019 0.000 1.149 33 A CA -0.656 51.365 52.037 -0.027 0.000 0.822 33 A CB 0.627 19.614 19.000 -0.022 0.000 1.131 33 A HN 0.697 nan 8.150 nan 0.000 0.493 34 T N 2.645 117.194 114.554 -0.009 0.000 2.930 34 T HA 0.475 4.797 4.350 -0.047 0.000 0.313 34 T C -0.787 173.917 174.700 0.006 0.000 1.019 34 T CA -0.235 61.864 62.100 -0.001 0.000 1.004 34 T CB 0.697 69.563 68.868 -0.002 0.000 0.987 34 T HN 0.678 nan 8.240 nan 0.000 0.456 35 Q N 2.270 122.080 119.800 0.016 0.000 2.337 35 Q HA 0.486 4.798 4.340 -0.047 0.000 0.270 35 Q C -0.482 175.537 176.000 0.032 0.000 1.043 35 Q CA -0.852 54.964 55.803 0.022 0.000 0.794 35 Q CB 2.526 31.280 28.738 0.028 0.000 1.281 35 Q HN 0.644 nan 8.270 nan 0.000 0.446 36 I N 2.182 122.760 120.570 0.014 0.000 2.662 36 I HA 0.109 4.252 4.170 -0.047 0.000 0.285 36 I C 0.060 176.187 176.117 0.016 0.000 1.161 36 I CA 0.480 61.780 61.300 -0.000 0.000 1.415 36 I CB 0.303 38.291 38.000 -0.021 0.000 1.385 36 I HN 0.507 nan 8.210 nan 0.000 0.552 37 A N 5.063 127.903 122.820 0.032 0.000 2.398 37 A HA 0.409 4.701 4.320 -0.047 0.000 0.301 37 A C -0.839 176.760 177.584 0.026 0.000 1.041 37 A CA -0.723 51.367 52.037 0.088 0.000 0.711 37 A CB 1.265 20.388 19.000 0.205 0.000 1.240 37 A HN 0.718 nan 8.150 nan 0.000 0.420 38 D N 1.121 121.542 120.400 0.036 0.000 2.424 38 D HA 0.318 4.930 4.640 -0.047 0.000 0.244 38 D C -0.050 176.396 176.300 0.242 0.000 1.134 38 D CA 0.163 54.170 54.000 0.012 0.000 0.881 38 D CB 0.190 41.002 40.800 0.020 0.000 1.191 38 D HN 0.292 nan 8.370 nan 0.000 0.445 39 F N 2.021 121.979 119.950 0.014 0.000 2.692 39 F HA 0.321 4.820 4.527 -0.046 0.000 0.303 39 F C 1.638 177.445 175.800 0.012 0.000 1.114 39 F CA -0.010 57.999 58.000 0.017 0.000 1.361 39 F CB -0.141 38.876 39.000 0.028 0.000 1.063 39 F HN 0.606 nan 8.300 nan 0.000 0.550 40 G N 0.326 109.231 108.800 0.175 0.000 2.327 40 G HA2 -0.188 3.744 3.960 -0.047 0.000 0.159 40 G HA3 -0.188 3.744 3.960 -0.047 0.000 0.159 40 G C 0.097 175.035 174.900 0.064 0.000 1.056 40 G CA -0.262 44.894 45.100 0.094 0.000 0.751 40 G HN 0.160 nan 8.290 nan 0.000 0.488 41 S N 0.544 116.276 115.700 0.053 0.000 2.558 41 S HA 0.489 4.931 4.470 -0.047 0.000 0.287 41 S C 0.511 175.114 174.600 0.006 0.000 1.321 41 S CA 0.772 58.994 58.200 0.037 0.000 1.048 41 S CB 1.006 64.223 63.200 0.029 0.000 0.844 41 S HN 0.980 nan 8.310 nan 0.000 0.512 42 K N 0.681 121.075 120.400 -0.010 0.000 2.556 42 K HA 0.709 5.001 4.320 -0.047 0.000 0.274 42 K C -1.534 174.984 176.600 -0.137 0.000 0.966 42 K CA -0.838 55.404 56.287 -0.075 0.000 0.865 42 K CB 1.656 34.107 32.500 -0.081 0.000 1.444 42 K HN 0.562 nan 8.250 nan 0.000 0.433 43 I N 0.167 120.598 120.570 -0.231 0.000 2.656 43 I HA 0.630 4.773 4.170 -0.047 0.000 0.292 43 I C -1.134 174.608 176.117 -0.625 0.000 1.144 43 I CA -0.273 60.804 61.300 -0.371 0.000 1.038 43 I CB 2.308 40.214 38.000 -0.157 0.000 1.244 43 I HN 0.936 nan 8.210 nan 0.000 0.420 44 G N 5.095 113.173 108.800 -1.202 0.000 2.733 44 G HA2 0.759 4.691 3.960 -0.047 0.000 0.288 44 G HA3 0.759 4.691 3.960 -0.047 0.000 0.288 44 G C -1.993 172.229 174.900 -1.130 0.000 1.373 44 G CA -0.537 43.873 45.100 -1.149 0.000 0.895 44 G HN 0.399 nan 8.290 nan 0.000 0.479 45 F N -0.150 119.815 119.950 0.025 0.000 2.581 45 F HA 0.659 5.158 4.527 -0.046 0.000 0.311 45 F C 0.129 175.827 175.800 -0.170 0.000 1.113 45 F CA -0.797 57.288 58.000 0.143 0.000 0.935 45 F CB 3.010 42.219 39.000 0.348 0.000 1.232 45 F HN 0.679 nan 8.300 nan 0.000 0.445 46 K N 1.165 121.337 120.400 -0.380 0.000 2.575 46 K HA 0.964 5.257 4.320 -0.047 0.000 0.279 46 K C -1.210 174.772 176.600 -1.029 0.000 0.969 46 K CA -1.106 54.525 56.287 -1.094 0.000 0.868 46 K CB 2.609 34.773 32.500 -0.560 0.000 1.457 46 K HN 0.922 nan 8.250 nan 0.000 0.426 47 G N 0.418 108.464 108.800 -1.258 0.000 2.495 47 G HA2 0.487 4.419 3.960 -0.047 0.000 0.294 47 G HA3 0.487 4.419 3.960 -0.047 0.000 0.294 47 G C -2.207 172.525 174.900 -0.279 0.000 1.397 47 G CA -0.691 44.112 45.100 -0.495 0.000 0.790 47 G HN 0.937 nan 8.290 nan 0.000 0.486 48 Q N -1.131 118.683 119.800 0.023 0.000 2.527 48 Q HA 0.687 4.999 4.340 -0.047 0.000 0.280 48 Q C -1.818 174.251 176.000 0.115 0.000 0.977 48 Q CA -0.968 54.881 55.803 0.077 0.000 0.837 48 Q CB 2.555 31.300 28.738 0.011 0.000 1.454 48 Q HN 0.575 nan 8.270 nan 0.000 0.387 49 E N 1.728 121.999 120.200 0.119 0.000 2.278 49 E HA 0.142 4.464 4.350 -0.047 0.000 0.272 49 E C -1.419 175.227 176.600 0.076 0.000 0.890 49 E CA -0.632 55.827 56.400 0.099 0.000 0.770 49 E CB 1.622 31.390 29.700 0.115 0.000 1.212 49 E HN 0.681 nan 8.360 nan 0.000 0.415 50 D N 4.676 125.109 120.400 0.055 0.000 2.417 50 D HA 0.017 4.629 4.640 -0.047 0.000 0.250 50 D C 0.585 176.916 176.300 0.052 0.000 1.166 50 D CA 0.203 54.230 54.000 0.045 0.000 0.881 50 D CB 0.969 41.788 40.800 0.032 0.000 1.164 50 D HN 0.578 nan 8.370 nan 0.000 0.467 51 L N 3.082 124.338 121.223 0.056 0.000 2.607 51 L HA 0.239 4.551 4.340 -0.047 0.000 0.228 51 L C 1.819 178.719 176.870 0.049 0.000 1.123 51 L CA 0.310 55.185 54.840 0.059 0.000 0.890 51 L CB 0.083 42.187 42.059 0.075 0.000 1.103 51 L HN 0.789 nan 8.230 nan 0.000 0.468 52 G N 0.280 109.106 108.800 0.042 0.000 2.349 52 G HA2 -0.254 3.678 3.960 -0.047 0.000 0.213 52 G HA3 -0.254 3.678 3.960 -0.047 0.000 0.213 52 G C 0.493 175.414 174.900 0.035 0.000 1.044 52 G CA -0.142 44.979 45.100 0.035 0.000 0.633 52 G HN 0.320 nan 8.290 nan 0.000 0.506 53 N N 1.626 120.352 118.700 0.043 0.000 2.458 53 N HA 0.429 5.141 4.740 -0.047 0.000 0.274 53 N C 1.404 176.940 175.510 0.044 0.000 1.242 53 N CA 1.008 54.084 53.050 0.044 0.000 0.904 53 N CB 0.473 38.991 38.487 0.052 0.000 1.206 53 N HN 1.570 nan 8.380 nan 0.000 0.510 54 G N 0.740 109.558 108.800 0.030 0.000 2.162 54 G HA2 -0.320 3.612 3.960 -0.047 0.000 0.260 54 G HA3 -0.320 3.612 3.960 -0.047 0.000 0.260 54 G C 0.085 174.991 174.900 0.010 0.000 0.976 54 G CA 0.254 45.362 45.100 0.014 0.000 0.655 54 G HN 0.401 nan 8.290 nan 0.000 0.533 55 M N 0.167 119.795 119.600 0.047 0.000 2.423 55 M HA 0.657 5.109 4.480 -0.047 0.000 0.335 55 M C -0.069 176.268 176.300 0.061 0.000 1.177 55 M CA -0.427 54.916 55.300 0.071 0.000 1.038 55 M CB 1.002 33.693 32.600 0.152 0.000 1.641 55 M HN 0.033 nan 8.290 nan 0.000 0.455 56 K N 2.001 122.438 120.400 0.062 0.000 2.371 56 K HA 0.669 4.962 4.320 -0.047 0.000 0.251 56 K C -1.290 175.379 176.600 0.115 0.000 0.934 56 K CA -0.791 55.538 56.287 0.070 0.000 0.798 56 K CB 2.144 34.665 32.500 0.036 0.000 1.204 56 K HN 0.766 nan 8.250 nan 0.000 0.427 57 A N 3.507 126.407 122.820 0.132 0.000 2.354 57 A HA 0.614 4.906 4.320 -0.047 0.000 0.269 57 A C -0.060 177.647 177.584 0.204 0.000 1.109 57 A CA -0.506 51.638 52.037 0.178 0.000 0.800 57 A CB -0.118 18.991 19.000 0.182 0.000 1.045 57 A HN 0.772 nan 8.150 nan 0.000 0.489 58 I N -0.717 120.008 120.570 0.260 0.000 2.769 58 I HA 0.910 5.052 4.170 -0.047 0.000 0.298 58 I C -1.006 175.356 176.117 0.408 0.000 1.128 58 I CA -0.939 60.520 61.300 0.265 0.000 1.031 58 I CB 2.221 40.371 38.000 0.251 0.000 1.235 58 I HN 0.928 nan 8.210 nan 0.000 0.423 59 W N 3.868 125.227 121.300 0.097 0.000 3.074 59 W HA 0.732 5.365 4.660 -0.045 0.000 0.332 59 W C -2.364 173.903 176.519 -0.419 0.000 1.253 59 W CA -0.834 56.440 57.345 -0.118 0.000 1.180 59 W CB 1.549 30.988 29.460 -0.034 0.000 1.445 59 W HN 0.986 nan 8.180 nan 0.000 0.573 60 Q N 1.552 121.048 119.800 -0.507 0.000 2.426 60 Q HA 0.601 4.913 4.340 -0.047 0.000 0.278 60 Q C -2.503 173.493 176.000 -0.006 0.000 1.007 60 Q CA -0.795 54.682 55.803 -0.543 0.000 0.850 60 Q CB 3.090 31.241 28.738 -0.979 0.000 1.427 60 Q HN 0.667 nan 8.270 nan 0.000 0.391 61 L N 3.214 124.578 121.223 0.235 0.000 2.457 61 L HA 0.550 4.862 4.340 -0.047 0.000 0.266 61 L C -1.331 175.711 176.870 0.287 0.000 0.979 61 L CA -0.226 54.817 54.840 0.338 0.000 0.857 61 L CB 1.827 44.211 42.059 0.541 0.000 1.213 61 L HN 0.805 nan 8.230 nan 0.000 0.418 62 E N 2.735 123.038 120.200 0.172 0.000 2.238 62 E HA 0.538 4.860 4.350 -0.047 0.000 0.267 62 E C -1.476 175.160 176.600 0.061 0.000 0.887 62 E CA -0.644 55.794 56.400 0.064 0.000 0.769 62 E CB 2.154 31.891 29.700 0.062 0.000 1.187 62 E HN 0.431 nan 8.360 nan 0.000 0.416 63 Q N 1.698 121.482 119.800 -0.026 0.000 2.397 63 Q HA 0.365 4.677 4.340 -0.047 0.000 0.275 63 Q C -1.345 174.603 176.000 -0.088 0.000 1.090 63 Q CA -0.719 55.046 55.803 -0.064 0.000 0.809 63 Q CB 1.835 30.461 28.738 -0.185 0.000 1.362 63 Q HN 0.298 nan 8.270 nan 0.000 0.431 64 K N 0.839 121.198 120.400 -0.069 0.000 2.401 64 K HA 0.651 4.943 4.320 -0.047 0.000 0.278 64 K C -0.740 175.808 176.600 -0.087 0.000 1.018 64 K CA -0.071 56.181 56.287 -0.059 0.000 0.981 64 K CB 0.606 33.085 32.500 -0.036 0.000 0.933 64 K HN 0.599 nan 8.250 nan 0.000 0.477 65 A N 1.686 124.467 122.820 -0.066 0.000 2.427 65 A HA 0.464 4.756 4.320 -0.047 0.000 0.298 65 A C -1.039 176.523 177.584 -0.037 0.000 1.036 65 A CA -0.703 51.291 52.037 -0.072 0.000 0.701 65 A CB 1.710 20.659 19.000 -0.085 0.000 1.250 65 A HN 0.546 nan 8.150 nan 0.000 0.412 66 S N 2.351 118.031 115.700 -0.034 0.000 2.532 66 S HA 0.489 4.931 4.470 -0.047 0.000 0.299 66 S C 0.777 175.361 174.600 -0.027 0.000 1.105 66 S CA -0.269 57.921 58.200 -0.017 0.000 1.018 66 S CB 0.756 63.951 63.200 -0.008 0.000 1.021 66 S HN 1.438 nan 8.310 nan 0.000 0.483 67 I N 1.964 122.517 120.570 -0.029 0.000 3.176 67 I HA 0.232 4.374 4.170 -0.047 0.000 0.275 67 I C 1.636 177.731 176.117 -0.038 0.000 1.298 67 I CA 0.911 62.188 61.300 -0.039 0.000 1.445 67 I CB -0.413 37.558 38.000 -0.049 0.000 1.075 67 I HN 0.604 nan 8.210 nan 0.000 0.482 68 A N 1.603 124.405 122.820 -0.029 0.000 2.238 68 A HA 0.361 4.653 4.320 -0.047 0.000 0.208 68 A C 1.868 179.439 177.584 -0.022 0.000 1.177 68 A CA 0.567 52.590 52.037 -0.024 0.000 0.804 68 A CB -0.997 17.995 19.000 -0.014 0.000 0.823 68 A HN 0.866 nan 8.150 nan 0.000 0.482 69 G N -0.391 108.393 108.800 -0.027 0.000 2.246 69 G HA2 -0.282 3.650 3.960 -0.047 0.000 0.273 69 G HA3 -0.282 3.650 3.960 -0.047 0.000 0.273 69 G C 0.665 175.551 174.900 -0.024 0.000 1.055 69 G CA 1.219 46.302 45.100 -0.029 0.000 0.851 69 G HN 1.232 nan 8.290 nan 0.000 0.500 70 T N -3.499 111.042 114.554 -0.021 0.000 3.023 70 T HA 0.258 4.580 4.350 -0.047 0.000 0.253 70 T C 0.712 175.400 174.700 -0.020 0.000 1.038 70 T CA 0.514 62.604 62.100 -0.016 0.000 0.962 70 T CB 0.497 69.360 68.868 -0.008 0.000 1.018 70 T HN 0.462 nan 8.240 nan 0.000 0.521 71 N N 1.759 120.440 118.700 -0.031 0.000 2.492 71 N HA 0.607 5.319 4.740 -0.047 0.000 0.289 71 N C -0.785 174.691 175.510 -0.056 0.000 1.133 71 N CA -0.577 52.448 53.050 -0.041 0.000 0.961 71 N CB 1.412 39.868 38.487 -0.051 0.000 1.186 71 N HN 0.399 nan 8.380 nan 0.000 0.493 72 S N -0.515 115.153 115.700 -0.054 0.000 2.570 72 S HA 0.915 5.357 4.470 -0.047 0.000 0.270 72 S C -0.452 174.112 174.600 -0.060 0.000 1.149 72 S CA -0.669 57.489 58.200 -0.070 0.000 0.837 72 S CB 1.836 65.019 63.200 -0.029 0.000 1.124 72 S HN 0.953 nan 8.310 nan 0.000 0.465 73 G N -0.197 108.550 108.800 -0.088 0.000 2.402 73 G HA2 0.284 4.216 3.960 -0.047 0.000 0.666 73 G HA3 0.284 4.216 3.960 -0.047 0.000 0.666 73 G C -1.856 172.967 174.900 -0.129 0.000 1.402 73 G CA -1.022 44.071 45.100 -0.013 0.000 0.920 73 G HN 0.778 nan 8.290 nan 0.000 0.651 74 W N -0.237 121.086 121.300 0.039 0.000 2.761 74 W HA 0.607 5.239 4.660 -0.047 0.000 0.340 74 W C 0.967 177.518 176.519 0.053 0.000 1.072 74 W CA 0.542 57.919 57.345 0.054 0.000 1.215 74 W CB 2.207 31.693 29.460 0.044 0.000 1.420 74 W HN 2.093 nan 8.180 nan 0.000 0.519 75 G N 1.912 110.895 108.800 0.306 0.000 2.153 75 G HA2 -0.392 3.540 3.960 -0.047 0.000 0.252 75 G HA3 -0.392 3.540 3.960 -0.047 0.000 0.252 75 G C 0.554 175.537 174.900 0.138 0.000 0.994 75 G CA 0.633 45.860 45.100 0.212 0.000 0.698 75 G HN 0.666 nan 8.290 nan 0.000 0.521 76 N N -0.597 118.164 118.700 0.101 0.000 2.280 76 N HA 0.160 4.872 4.740 -0.047 0.000 0.192 76 N C 0.879 176.420 175.510 0.051 0.000 1.109 76 N CA 0.134 53.223 53.050 0.065 0.000 0.855 76 N CB 0.201 38.714 38.487 0.043 0.000 0.974 76 N HN 0.632 nan 8.380 nan 0.000 0.482 77 R N -0.362 120.173 120.500 0.058 0.000 2.944 77 R HA 0.268 4.580 4.340 -0.047 0.000 0.233 77 R C -0.356 176.001 176.300 0.095 0.000 1.346 77 R CA -0.918 55.218 56.100 0.060 0.000 1.082 77 R CB 0.659 30.982 30.300 0.038 0.000 1.434 77 R HN 0.106 nan 8.270 nan 0.000 0.510 78 Q N 1.203 121.069 119.800 0.109 0.000 2.262 78 Q HA 0.002 4.314 4.340 -0.047 0.000 0.298 78 Q C -1.211 174.901 176.000 0.187 0.000 1.083 78 Q CA 0.762 56.667 55.803 0.169 0.000 0.962 78 Q CB 0.342 29.196 28.738 0.193 0.000 1.104 78 Q HN 0.433 nan 8.270 nan 0.000 0.376 79 S N 4.238 120.067 115.700 0.214 0.000 2.540 79 S HA 0.818 5.260 4.470 -0.047 0.000 0.275 79 S C -1.369 173.374 174.600 0.240 0.000 1.123 79 S CA -0.701 57.571 58.200 0.120 0.000 0.907 79 S CB 1.035 64.319 63.200 0.140 0.000 1.081 79 S HN 0.627 nan 8.310 nan 0.000 0.476 80 F N -0.254 119.803 119.950 0.178 0.000 2.858 80 F HA 0.761 5.260 4.527 -0.047 0.000 0.319 80 F C -1.887 174.040 175.800 0.211 0.000 1.166 80 F CA -1.277 56.816 58.000 0.155 0.000 0.899 80 F CB 0.732 39.798 39.000 0.111 0.000 1.332 80 F HN 0.581 nan 8.300 nan 0.000 0.461 81 I N 0.357 121.237 120.570 0.517 0.000 2.828 81 I HA 0.910 5.052 4.170 -0.047 0.000 0.302 81 I C -0.532 175.840 176.117 0.424 0.000 1.101 81 I CA -0.586 60.984 61.300 0.449 0.000 1.031 81 I CB 2.087 40.242 38.000 0.259 0.000 1.231 81 I HN 1.177 nan 8.210 nan 0.000 0.427 82 G N 5.890 114.911 108.800 0.369 0.000 2.495 82 G HA2 0.527 4.459 3.960 -0.047 0.000 0.294 82 G HA3 0.527 4.459 3.960 -0.047 0.000 0.294 82 G C -2.267 172.774 174.900 0.235 0.000 1.397 82 G CA -0.704 44.547 45.100 0.251 0.000 0.790 82 G HN 0.576 nan 8.290 nan 0.000 0.486 83 L N -0.085 121.279 121.223 0.234 0.000 2.388 83 L HA 0.756 5.068 4.340 -0.047 0.000 0.264 83 L C -0.356 176.700 176.870 0.310 0.000 0.998 83 L CA -0.896 54.117 54.840 0.287 0.000 0.817 83 L CB 2.702 44.973 42.059 0.354 0.000 1.338 83 L HN 0.609 nan 8.230 nan 0.000 0.414 84 K N 0.959 121.436 120.400 0.128 0.000 2.468 84 K HA 0.842 5.134 4.320 -0.047 0.000 0.252 84 K C -0.768 175.615 176.600 -0.362 0.000 0.932 84 K CA -0.357 55.829 56.287 -0.169 0.000 0.794 84 K CB 2.466 34.907 32.500 -0.098 0.000 1.241 84 K HN 0.766 nan 8.250 nan 0.000 0.428 85 G N 0.786 109.081 108.800 -0.842 0.000 2.435 85 G HA2 0.259 4.191 3.960 -0.047 0.000 0.296 85 G HA3 0.259 4.191 3.960 -0.047 0.000 0.296 85 G C 0.346 174.873 174.900 -0.623 0.000 1.240 85 G CA -0.183 44.559 45.100 -0.595 0.000 0.872 85 G HN 0.620 nan 8.290 nan 0.000 0.480 86 G N -0.139 108.483 108.800 -0.296 0.000 2.462 86 G HA2 -0.005 3.927 3.960 -0.047 0.000 0.220 86 G HA3 -0.005 3.927 3.960 -0.047 0.000 0.220 86 G C 1.580 176.434 174.900 -0.078 0.000 1.121 86 G CA 1.802 46.823 45.100 -0.131 0.000 0.758 86 G HN 0.947 nan 8.290 nan 0.000 0.559 87 F N 0.341 120.325 119.950 0.057 0.000 2.699 87 F HA 0.381 4.880 4.527 -0.046 0.000 0.298 87 F C 1.306 177.218 175.800 0.187 0.000 1.154 87 F CA 0.000 58.059 58.000 0.097 0.000 1.457 87 F CB -0.228 38.826 39.000 0.090 0.000 1.106 87 F HN 0.427 nan 8.300 nan 0.000 0.585 88 G N 0.193 108.914 108.800 -0.132 0.000 2.443 88 G HA2 0.053 3.985 3.960 -0.047 0.000 0.209 88 G HA3 0.053 3.985 3.960 -0.047 0.000 0.209 88 G C -0.784 173.954 174.900 -0.270 0.000 1.176 88 G CA -0.408 44.643 45.100 -0.082 0.000 1.074 88 G HN 0.408 nan 8.290 nan 0.000 0.577 89 T N -0.317 114.230 114.554 -0.012 0.000 2.971 89 T HA 0.621 4.943 4.350 -0.047 0.000 0.304 89 T C -0.989 173.855 174.700 0.240 0.000 1.038 89 T CA 0.244 62.379 62.100 0.058 0.000 1.007 89 T CB 2.080 70.876 68.868 -0.119 0.000 1.055 89 T HN 1.561 nan 8.240 nan 0.000 0.451 90 V N 4.035 124.168 119.914 0.365 0.000 2.628 90 V HA 0.813 4.905 4.120 -0.047 0.000 0.306 90 V C -1.109 175.053 176.094 0.113 0.000 1.045 90 V CA -0.615 61.831 62.300 0.243 0.000 0.905 90 V CB 1.613 33.577 31.823 0.235 0.000 0.997 90 V HN 0.827 nan 8.190 nan 0.000 0.436 91 R N 3.985 124.513 120.500 0.047 0.000 2.626 91 R HA 0.824 5.136 4.340 -0.047 0.000 0.274 91 R C -1.396 174.936 176.300 0.053 0.000 1.031 91 R CA -0.504 55.591 56.100 -0.009 0.000 0.898 91 R CB 2.301 32.433 30.300 -0.279 0.000 1.222 91 R HN 0.851 nan 8.270 nan 0.000 0.455 92 A N 1.111 124.003 122.820 0.119 0.000 2.374 92 A HA 0.925 5.217 4.320 -0.047 0.000 0.305 92 A C -0.327 177.362 177.584 0.174 0.000 1.053 92 A CA -0.093 52.019 52.037 0.124 0.000 0.726 92 A CB 1.927 20.994 19.000 0.112 0.000 1.229 92 A HN 0.899 nan 8.150 nan 0.000 0.431 93 G N 0.605 109.492 108.800 0.145 0.000 2.356 93 G HA2 0.073 4.005 3.960 -0.047 0.000 0.266 93 G HA3 0.073 4.005 3.960 -0.047 0.000 0.266 93 G C -0.716 174.260 174.900 0.128 0.000 1.312 93 G CA -0.405 44.790 45.100 0.159 0.000 0.922 93 G HN 0.901 nan 8.290 nan 0.000 0.480 94 N N 0.975 119.759 118.700 0.140 0.000 2.605 94 N HA 0.275 4.988 4.740 -0.047 0.000 0.282 94 N C -0.060 175.519 175.510 0.115 0.000 1.206 94 N CA -0.143 52.971 53.050 0.106 0.000 1.074 94 N CB -0.330 38.220 38.487 0.105 0.000 1.434 94 N HN 0.332 nan 8.380 nan 0.000 0.506 95 L N 1.961 123.226 121.223 0.071 0.000 2.343 95 L HA 0.298 4.611 4.340 -0.047 0.000 0.275 95 L C 0.403 177.277 176.870 0.008 0.000 1.056 95 L CA -1.060 53.812 54.840 0.054 0.000 0.804 95 L CB 1.026 43.091 42.059 0.011 0.000 1.203 95 L HN 0.425 nan 8.230 nan 0.000 0.440 96 N N 0.799 119.508 118.700 0.014 0.000 2.454 96 N HA 0.024 4.736 4.740 -0.047 0.000 0.254 96 N C -0.041 175.431 175.510 -0.063 0.000 1.228 96 N CA 0.196 53.237 53.050 -0.016 0.000 0.900 96 N CB 0.588 39.073 38.487 -0.003 0.000 1.089 96 N HN 0.508 nan 8.380 nan 0.000 0.449 97 T N 0.750 115.251 114.554 -0.088 0.000 2.898 97 T HA 0.093 4.415 4.350 -0.047 0.000 0.301 97 T C 1.809 176.484 174.700 -0.041 0.000 1.049 97 T CA -0.627 61.386 62.100 -0.145 0.000 1.095 97 T CB 0.615 69.400 68.868 -0.140 0.000 0.976 97 T HN 0.179 nan 8.240 nan 0.000 0.539 98 V N 4.237 124.155 119.914 0.006 0.000 2.380 98 V HA -0.166 3.926 4.120 -0.047 0.000 0.251 98 V C 2.397 178.503 176.094 0.019 0.000 1.063 98 V CA 1.722 64.042 62.300 0.034 0.000 1.055 98 V CB -0.602 31.271 31.823 0.083 0.000 0.657 98 V HN 0.730 nan 8.190 nan 0.000 0.455 99 L N -0.688 120.557 121.223 0.036 0.000 2.179 99 L HA -0.099 4.213 4.340 -0.047 0.000 0.208 99 L C 2.530 179.412 176.870 0.020 0.000 1.096 99 L CA 1.360 56.212 54.840 0.020 0.000 0.779 99 L CB -0.408 41.674 42.059 0.039 0.000 0.922 99 L HN 0.261 nan 8.230 nan 0.000 0.443 100 K N -0.059 120.351 120.400 0.016 0.000 2.097 100 K HA -0.194 4.098 4.320 -0.047 0.000 0.206 100 K C 1.548 178.149 176.600 0.003 0.000 1.049 100 K CA 1.555 57.849 56.287 0.011 0.000 0.933 100 K CB 0.074 32.576 32.500 0.004 0.000 0.717 100 K HN 0.239 nan 8.250 nan 0.000 0.442 101 D N 0.116 120.513 120.400 -0.006 0.000 2.117 101 D HA -0.129 4.483 4.640 -0.047 0.000 0.198 101 D C 1.928 178.218 176.300 -0.018 0.000 0.982 101 D CA 1.582 55.572 54.000 -0.017 0.000 0.828 101 D CB -0.262 40.523 40.800 -0.025 0.000 0.967 101 D HN 0.305 nan 8.370 nan 0.000 0.464 102 S N -0.005 115.692 115.700 -0.005 0.000 2.465 102 S HA -0.069 4.373 4.470 -0.047 0.000 0.241 102 S C 2.042 176.654 174.600 0.020 0.000 1.000 102 S CA 1.241 59.445 58.200 0.005 0.000 0.964 102 S CB -0.599 62.608 63.200 0.012 0.000 0.763 102 S HN 0.226 nan 8.310 nan 0.000 0.512 103 G N 1.023 109.834 108.800 0.019 0.000 2.598 103 G HA2 -0.032 3.900 3.960 -0.047 0.000 0.215 103 G HA3 -0.032 3.900 3.960 -0.047 0.000 0.215 103 G C 0.961 175.873 174.900 0.020 0.000 1.131 103 G CA 0.493 45.613 45.100 0.034 0.000 0.785 103 G HN 0.493 nan 8.290 nan 0.000 0.539 104 D N 0.786 121.178 120.400 -0.014 0.000 2.219 104 D HA -0.068 4.544 4.640 -0.047 0.000 0.205 104 D C 1.652 177.922 176.300 -0.049 0.000 0.970 104 D CA 0.695 54.664 54.000 -0.050 0.000 0.851 104 D CB -0.149 40.602 40.800 -0.081 0.000 0.943 104 D HN 0.330 nan 8.370 nan 0.000 0.488 105 N N -0.805 117.890 118.700 -0.009 0.000 2.322 105 N HA 0.026 4.739 4.740 -0.047 0.000 0.194 105 N C 0.887 176.521 175.510 0.207 0.000 1.126 105 N CA -0.088 53.011 53.050 0.083 0.000 0.845 105 N CB 0.947 39.432 38.487 -0.004 0.000 0.976 105 N HN -0.048 nan 8.380 nan 0.000 0.475 106 V N -1.211 118.789 119.914 0.143 0.000 3.305 106 V HA 0.200 4.292 4.120 -0.047 0.000 0.247 106 V C -0.216 175.978 176.094 0.168 0.000 1.426 106 V CA -0.065 62.340 62.300 0.176 0.000 1.162 106 V CB 0.491 32.404 31.823 0.151 0.000 0.961 106 V HN 0.170 nan 8.190 nan 0.000 0.449 107 N N 0.653 119.420 118.700 0.113 0.000 2.577 107 N HA 0.573 5.285 4.740 -0.047 0.000 0.275 107 N C 0.010 175.538 175.510 0.030 0.000 1.091 107 N CA 0.478 53.616 53.050 0.148 0.000 0.843 107 N CB 1.953 40.531 38.487 0.152 0.000 1.295 107 N HN 0.149 nan 8.380 nan 0.000 0.530 108 A N 2.647 125.399 122.820 -0.114 0.000 2.303 108 A HA 0.254 4.546 4.320 -0.047 0.000 0.217 108 A C -0.049 177.353 177.584 -0.303 0.000 1.205 108 A CA -0.217 51.630 52.037 -0.316 0.000 0.875 108 A CB -0.143 18.528 19.000 -0.548 0.000 0.910 108 A HN 0.626 nan 8.150 nan 0.000 0.501 109 W N 1.275 122.539 121.300 -0.060 0.000 2.215 109 W HA 0.490 5.122 4.660 -0.047 0.000 0.342 109 W C 0.166 176.621 176.519 -0.108 0.000 1.237 109 W CA -0.406 56.891 57.345 -0.080 0.000 1.283 109 W CB 0.563 29.969 29.460 -0.090 0.000 1.131 109 W HN 0.072 nan 8.180 nan 0.000 0.606 110 E N 1.253 121.526 120.200 0.121 0.000 2.195 110 E HA 0.552 4.874 4.350 -0.047 0.000 0.271 110 E C -0.584 175.748 176.600 -0.447 0.000 0.923 110 E CA -0.551 55.809 56.400 -0.067 0.000 0.790 110 E CB 1.842 31.599 29.700 0.095 0.000 1.155 110 E HN 0.419 nan 8.360 nan 0.000 0.402 111 S N -0.245 115.027 115.700 -0.713 0.000 2.578 111 S HA 0.608 5.050 4.470 -0.047 0.000 0.272 111 S C 0.094 174.333 174.600 -0.601 0.000 1.145 111 S CA -0.739 56.882 58.200 -0.965 0.000 0.835 111 S CB 1.138 64.081 63.200 -0.428 0.000 1.104 111 S HN 0.509 nan 8.310 nan 0.000 0.458 112 G N 0.779 109.394 108.800 -0.308 0.000 2.683 112 G HA2 0.390 4.323 3.960 -0.047 0.000 0.260 112 G HA3 0.390 4.323 3.960 -0.047 0.000 0.260 112 G C 1.156 176.051 174.900 -0.008 0.000 1.238 112 G CA -0.034 45.127 45.100 0.102 0.000 0.934 112 G HN 1.624 nan 8.290 nan 0.000 0.534 113 S N -0.564 115.152 115.700 0.026 0.000 2.402 113 S HA -0.182 4.260 4.470 -0.047 0.000 0.229 113 S C 1.961 176.547 174.600 -0.023 0.000 1.021 113 S CA 1.474 59.672 58.200 -0.003 0.000 0.974 113 S CB -0.404 62.802 63.200 0.009 0.000 0.800 113 S HN 0.604 nan 8.310 nan 0.000 0.484 114 N N 2.190 120.881 118.700 -0.015 0.000 2.223 114 N HA -0.099 4.613 4.740 -0.047 0.000 0.185 114 N C 1.425 176.902 175.510 -0.055 0.000 1.016 114 N CA 1.952 54.987 53.050 -0.025 0.000 0.863 114 N CB -0.471 38.010 38.487 -0.009 0.000 0.983 114 N HN 0.734 nan 8.380 nan 0.000 0.429 115 T N -3.608 110.897 114.554 -0.081 0.000 3.134 115 T HA 0.259 4.581 4.350 -0.047 0.000 0.260 115 T C 1.030 175.642 174.700 -0.147 0.000 1.027 115 T CA -0.340 61.686 62.100 -0.123 0.000 0.913 115 T CB 0.021 68.797 68.868 -0.154 0.000 1.046 115 T HN 0.120 nan 8.240 nan 0.000 0.553 116 E N 1.531 121.660 120.200 -0.117 0.000 2.273 116 E HA -0.176 4.146 4.350 -0.047 0.000 0.198 116 E C 1.062 177.587 176.600 -0.125 0.000 1.002 116 E CA 1.234 57.568 56.400 -0.110 0.000 0.828 116 E CB -0.002 29.654 29.700 -0.074 0.000 0.747 116 E HN 0.537 nan 8.360 nan 0.000 0.491 117 D N -0.866 119.452 120.400 -0.138 0.000 2.366 117 D HA -0.024 4.588 4.640 -0.047 0.000 0.205 117 D C 1.587 177.779 176.300 -0.181 0.000 1.022 117 D CA 0.257 54.159 54.000 -0.163 0.000 0.868 117 D CB 0.697 41.400 40.800 -0.163 0.000 0.953 117 D HN 0.049 nan 8.370 nan 0.000 0.514 118 V N -0.094 119.708 119.914 -0.186 0.000 2.908 118 V HA 0.121 4.213 4.120 -0.047 0.000 0.240 118 V C 1.613 177.517 176.094 -0.317 0.000 1.117 118 V CA 0.309 62.479 62.300 -0.217 0.000 1.133 118 V CB 0.164 31.874 31.823 -0.189 0.000 0.857 118 V HN 0.014 nan 8.190 nan 0.000 0.478 119 L N 1.173 122.206 121.223 -0.318 0.000 2.599 119 L HA 0.433 4.745 4.340 -0.047 0.000 0.230 119 L C 0.934 177.555 176.870 -0.415 0.000 1.141 119 L CA 0.719 55.318 54.840 -0.401 0.000 0.877 119 L CB -0.349 41.510 42.059 -0.333 0.000 1.009 119 L HN 0.511 nan 8.230 nan 0.000 0.447 120 G N -0.775 107.842 108.800 -0.305 0.000 2.690 120 G HA2 0.482 4.414 3.960 -0.047 0.000 0.291 120 G HA3 0.482 4.414 3.960 -0.047 0.000 0.291 120 G C -0.660 174.169 174.900 -0.118 0.000 1.403 120 G CA -0.692 44.308 45.100 -0.167 0.000 0.864 120 G HN -0.062 nan 8.290 nan 0.000 0.480 121 L N 2.484 123.721 121.223 0.025 0.000 2.672 121 L HA 0.189 4.501 4.340 -0.047 0.000 0.238 121 L C 2.107 178.973 176.870 -0.007 0.000 1.392 121 L CA 0.038 54.894 54.840 0.026 0.000 1.238 121 L CB -0.221 41.916 42.059 0.130 0.000 1.548 121 L HN 0.794 nan 8.230 nan 0.000 0.423 122 G N 0.112 108.871 108.800 -0.070 0.000 2.469 122 G HA2 -0.259 3.673 3.960 -0.047 0.000 0.220 122 G HA3 -0.259 3.673 3.960 -0.047 0.000 0.220 122 G C 1.459 176.299 174.900 -0.099 0.000 1.136 122 G CA 1.277 46.330 45.100 -0.078 0.000 0.759 122 G HN 0.426 nan 8.290 nan 0.000 0.562 123 T N 0.749 115.184 114.554 -0.197 0.000 2.777 123 T HA -0.039 4.283 4.350 -0.047 0.000 0.266 123 T C 2.269 176.931 174.700 -0.063 0.000 1.040 123 T CA 0.872 62.825 62.100 -0.245 0.000 1.141 123 T CB -0.062 68.385 68.868 -0.701 0.000 0.868 123 T HN 0.252 nan 8.240 nan 0.000 0.444 124 I N 1.087 121.669 120.570 0.019 0.000 2.493 124 I HA -0.016 4.126 4.170 -0.047 0.000 0.254 124 I C 2.351 178.514 176.117 0.076 0.000 1.160 124 I CA 0.828 62.189 61.300 0.102 0.000 1.445 124 I CB -0.176 37.913 38.000 0.148 0.000 1.086 124 I HN 0.314 nan 8.210 nan 0.000 0.433 125 G N 0.913 109.741 108.800 0.047 0.000 2.744 125 G HA2 -0.181 3.751 3.960 -0.047 0.000 0.211 125 G HA3 -0.181 3.751 3.960 -0.047 0.000 0.211 125 G C 1.580 176.504 174.900 0.039 0.000 1.143 125 G CA 0.313 45.439 45.100 0.044 0.000 0.788 125 G HN 0.512 nan 8.290 nan 0.000 0.534 126 R N 0.446 120.965 120.500 0.032 0.000 2.211 126 R HA -0.102 4.210 4.340 -0.047 0.000 0.240 126 R C 1.953 178.296 176.300 0.071 0.000 1.144 126 R CA 1.770 57.893 56.100 0.038 0.000 0.992 126 R CB -0.827 29.493 30.300 0.032 0.000 0.869 126 R HN 0.480 nan 8.270 nan 0.000 0.462 127 V N -1.695 118.271 119.914 0.087 0.000 3.623 127 V HA 0.172 4.265 4.120 -0.047 0.000 0.271 127 V C 0.146 176.299 176.094 0.099 0.000 1.248 127 V CA -0.048 62.321 62.300 0.115 0.000 1.156 127 V CB -0.490 31.393 31.823 0.101 0.000 0.870 127 V HN 0.188 nan 8.190 nan 0.000 0.453 128 E N 1.690 121.933 120.200 0.071 0.000 2.216 128 E HA 0.657 4.979 4.350 -0.047 0.000 0.279 128 E C -0.090 176.538 176.600 0.046 0.000 0.997 128 E CA 0.247 56.680 56.400 0.055 0.000 0.817 128 E CB 1.683 31.408 29.700 0.040 0.000 1.096 128 E HN 0.733 nan 8.360 nan 0.000 0.393 129 S N 2.620 118.339 115.700 0.033 0.000 2.643 129 S HA 0.538 4.980 4.470 -0.047 0.000 0.270 129 S C -0.811 173.782 174.600 -0.011 0.000 1.166 129 S CA -1.139 57.072 58.200 0.018 0.000 0.815 129 S CB 1.459 64.677 63.200 0.031 0.000 1.139 129 S HN 0.398 nan 8.310 nan 0.000 0.472 130 R N 0.340 120.836 120.500 -0.006 0.000 2.532 130 R HA 0.712 5.024 4.340 -0.047 0.000 0.295 130 R C -0.964 175.322 176.300 -0.024 0.000 0.968 130 R CA -0.659 55.434 56.100 -0.012 0.000 0.916 130 R CB 1.169 31.480 30.300 0.017 0.000 1.124 130 R HN 0.646 nan 8.270 nan 0.000 0.463 131 E N 2.646 122.820 120.200 -0.044 0.000 2.308 131 E HA 0.220 4.542 4.350 -0.047 0.000 0.275 131 E C -0.629 175.954 176.600 -0.027 0.000 0.890 131 E CA -0.896 55.474 56.400 -0.049 0.000 0.754 131 E CB 2.115 31.749 29.700 -0.110 0.000 1.207 131 E HN 0.339 nan 8.360 nan 0.000 0.426 132 I N 2.575 123.139 120.570 -0.011 0.000 2.578 132 I HA 0.064 4.206 4.170 -0.047 0.000 0.286 132 I C 0.764 176.870 176.117 -0.018 0.000 1.126 132 I CA 0.526 61.829 61.300 0.005 0.000 1.380 132 I CB -1.573 36.433 38.000 0.010 0.000 1.408 132 I HN 0.513 nan 8.210 nan 0.000 0.532 133 S N 5.518 121.218 115.700 0.001 0.000 2.636 133 S HA 0.796 5.238 4.470 -0.047 0.000 0.268 133 S C -0.716 173.911 174.600 0.046 0.000 1.159 133 S CA -0.966 57.230 58.200 -0.005 0.000 0.815 133 S CB 1.912 65.083 63.200 -0.049 0.000 1.130 133 S HN 0.345 nan 8.310 nan 0.000 0.471 134 V N -0.877 119.088 119.914 0.083 0.000 2.667 134 V HA 0.911 5.003 4.120 -0.047 0.000 0.308 134 V C -0.246 175.915 176.094 0.113 0.000 1.048 134 V CA -0.845 61.518 62.300 0.104 0.000 0.928 134 V CB 1.352 33.255 31.823 0.132 0.000 1.004 134 V HN 1.181 nan 8.190 nan 0.000 0.444 135 R N 2.108 122.663 120.500 0.093 0.000 2.604 135 R HA 0.550 4.862 4.340 -0.047 0.000 0.281 135 R C -2.243 174.141 176.300 0.139 0.000 1.020 135 R CA -0.674 55.485 56.100 0.098 0.000 0.899 135 R CB 2.191 32.499 30.300 0.014 0.000 1.205 135 R HN 0.906 nan 8.270 nan 0.000 0.450 136 Y N 3.701 124.037 120.300 0.060 0.000 2.352 136 Y HA 0.417 4.939 4.550 -0.046 0.000 0.339 136 Y C -1.181 174.759 175.900 0.067 0.000 0.992 136 Y CA -0.571 57.572 58.100 0.071 0.000 1.100 136 Y CB 1.474 39.984 38.460 0.083 0.000 1.192 136 Y HN 0.611 nan 8.280 nan 0.000 0.458 137 D N 3.362 123.285 120.400 -0.794 0.000 2.299 137 D HA 0.280 4.892 4.640 -0.047 0.000 0.243 137 D C -0.295 175.337 176.300 -1.114 0.000 0.982 137 D CA -0.358 53.236 54.000 -0.676 0.000 0.924 137 D CB 1.954 42.564 40.800 -0.316 0.000 1.238 137 D HN 0.648 nan 8.370 nan 0.000 0.484 138 S N 0.174 115.577 115.700 -0.494 0.000 2.596 138 S HA 0.307 4.749 4.470 -0.047 0.000 0.262 138 S C -2.476 172.066 174.600 -0.097 0.000 1.218 138 S CA -0.946 57.152 58.200 -0.171 0.000 0.998 138 S CB -0.466 62.806 63.200 0.119 0.000 1.060 138 S HN 0.176 nan 8.310 nan 0.000 0.552 139 P HA -0.014 nan 4.420 nan 0.000 0.261 139 P C -0.833 176.541 177.300 0.124 0.000 1.140 139 P CA 0.362 63.501 63.100 0.065 0.000 0.757 139 P CB -0.114 31.641 31.700 0.092 0.000 0.735 140 V N 5.909 125.886 119.914 0.105 0.000 2.439 140 V HA 0.228 4.320 4.120 -0.047 0.000 0.271 140 V C 0.099 176.340 176.094 0.245 0.000 1.040 140 V CA 0.375 62.759 62.300 0.140 0.000 1.002 140 V CB -0.493 31.361 31.823 0.052 0.000 1.000 140 V HN 0.376 nan 8.190 nan 0.000 0.477 141 F N 4.625 124.646 119.950 0.118 0.000 2.585 141 F HA 0.681 5.182 4.527 -0.044 0.000 0.319 141 F C 0.415 176.340 175.800 0.208 0.000 1.165 141 F CA -0.547 57.535 58.000 0.136 0.000 0.949 141 F CB 1.431 40.516 39.000 0.141 0.000 1.218 141 F HN 0.759 nan 8.300 nan 0.000 0.453 142 A N 3.934 126.472 122.820 -0.469 0.000 2.704 142 A HA 0.119 4.411 4.320 -0.047 0.000 0.299 142 A C 1.798 179.327 177.584 -0.092 0.000 1.507 142 A CA 1.717 53.547 52.037 -0.345 0.000 0.776 142 A CB -2.137 16.548 19.000 -0.525 0.000 1.027 142 A HN 2.759 nan 8.150 nan 0.000 0.475 143 G N -3.640 105.078 108.800 -0.137 0.000 2.205 143 G HA2 -0.253 3.679 3.960 -0.047 0.000 0.261 143 G HA3 -0.253 3.679 3.960 -0.047 0.000 0.261 143 G C 0.035 174.777 174.900 -0.263 0.000 0.980 143 G CA 0.616 45.510 45.100 -0.344 0.000 0.632 143 G HN 1.317 nan 8.290 nan 0.000 0.533 144 F N 2.119 122.155 119.950 0.143 0.000 2.404 144 F HA 0.662 5.163 4.527 -0.043 0.000 0.339 144 F C 0.871 176.780 175.800 0.180 0.000 1.105 144 F CA -0.039 58.103 58.000 0.236 0.000 1.087 144 F CB 2.085 41.240 39.000 0.259 0.000 1.143 144 F HN 0.324 nan 8.300 nan 0.000 0.491 145 S N 0.879 116.798 115.700 0.365 0.000 2.651 145 S HA 0.995 5.437 4.470 -0.047 0.000 0.279 145 S C -0.619 174.120 174.600 0.231 0.000 1.148 145 S CA -0.816 57.531 58.200 0.246 0.000 0.837 145 S CB 1.925 65.202 63.200 0.129 0.000 1.138 145 S HN 0.982 nan 8.310 nan 0.000 0.478 146 G N -0.267 108.633 108.800 0.166 0.000 2.677 146 G HA2 0.639 4.571 3.960 -0.047 0.000 0.291 146 G HA3 0.639 4.571 3.960 -0.047 0.000 0.291 146 G C -1.574 173.386 174.900 0.100 0.000 1.435 146 G CA -0.665 44.532 45.100 0.162 0.000 0.826 146 G HN 0.810 nan 8.290 nan 0.000 0.491 147 S N -1.499 114.279 115.700 0.130 0.000 2.570 147 S HA 0.823 5.265 4.470 -0.047 0.000 0.286 147 S C -1.226 173.497 174.600 0.206 0.000 1.099 147 S CA -0.665 57.601 58.200 0.110 0.000 0.913 147 S CB 2.093 65.327 63.200 0.057 0.000 1.085 147 S HN 1.070 nan 8.310 nan 0.000 0.480 148 V N 2.248 122.314 119.914 0.252 0.000 2.851 148 V HA 0.702 4.794 4.120 -0.047 0.000 0.307 148 V C -1.551 174.703 176.094 0.267 0.000 1.129 148 V CA -0.196 62.270 62.300 0.277 0.000 0.932 148 V CB 1.958 33.950 31.823 0.282 0.000 1.024 148 V HN 0.926 nan 8.190 nan 0.000 0.426 149 Q N 4.288 124.263 119.800 0.292 0.000 2.353 149 Q HA 0.540 4.852 4.340 -0.047 0.000 0.275 149 Q C -2.497 173.715 176.000 0.353 0.000 1.029 149 Q CA -0.635 55.325 55.803 0.261 0.000 0.848 149 Q CB 2.701 31.541 28.738 0.171 0.000 1.390 149 Q HN 0.840 nan 8.270 nan 0.000 0.401 150 Y N 2.136 122.488 120.300 0.086 0.000 2.470 150 Y HA 0.586 5.108 4.550 -0.047 0.000 0.341 150 Y C -1.836 174.045 175.900 -0.032 0.000 1.021 150 Y CA -0.700 57.383 58.100 -0.028 0.000 1.025 150 Y CB 1.872 40.273 38.460 -0.098 0.000 1.266 150 Y HN 0.397 nan 8.280 nan 0.000 0.448 151 V N 7.929 127.429 119.914 -0.690 0.000 2.334 151 V HA 0.392 4.485 4.120 -0.047 0.000 0.281 151 V C -2.310 173.263 176.094 -0.869 0.000 1.016 151 V CA -2.087 59.891 62.300 -0.537 0.000 0.832 151 V CB 0.999 32.680 31.823 -0.238 0.000 0.999 151 V HN 0.652 nan 8.190 nan 0.000 0.439 152 P HA 0.155 nan 4.420 nan 0.000 0.270 152 P C 0.889 178.076 177.300 -0.189 0.000 1.223 152 P CA -0.219 62.693 63.100 -0.314 0.000 0.785 152 P CB 0.819 32.509 31.700 -0.017 0.000 0.923 153 R N 1.804 122.256 120.500 -0.080 0.000 2.112 153 R HA -0.217 4.095 4.340 -0.047 0.000 0.242 153 R C 0.787 177.085 176.300 -0.003 0.000 1.137 153 R CA 2.166 58.252 56.100 -0.023 0.000 0.944 153 R CB -0.587 29.720 30.300 0.011 0.000 0.857 153 R HN 0.440 nan 8.270 nan 0.000 0.435 154 D N -0.341 120.067 120.400 0.013 0.000 2.363 154 D HA -0.036 4.576 4.640 -0.047 0.000 0.226 154 D C 0.846 177.125 176.300 -0.035 0.000 1.020 154 D CA 0.411 54.406 54.000 -0.007 0.000 0.892 154 D CB -0.042 40.748 40.800 -0.017 0.000 0.900 154 D HN 0.356 nan 8.370 nan 0.000 0.531 155 N N 0.395 119.070 118.700 -0.041 0.000 2.387 155 N HA 0.021 4.733 4.740 -0.047 0.000 0.176 155 N C 1.770 177.254 175.510 -0.043 0.000 1.022 155 N CA 0.450 53.474 53.050 -0.043 0.000 0.883 155 N CB 0.258 38.717 38.487 -0.046 0.000 1.019 155 N HN 0.055 nan 8.380 nan 0.000 0.435 156 A N 0.703 123.490 122.820 -0.055 0.000 1.972 156 A HA -0.073 4.219 4.320 -0.047 0.000 0.219 156 A C 0.929 178.499 177.584 -0.023 0.000 1.169 156 A CA 1.215 53.228 52.037 -0.040 0.000 0.635 156 A CB -0.107 18.863 19.000 -0.049 0.000 0.810 156 A HN 0.184 nan 8.150 nan 0.000 0.446 157 N N -0.636 118.052 118.700 -0.020 0.000 2.577 157 N HA 0.118 4.830 4.740 -0.047 0.000 0.275 157 N C -0.341 175.151 175.510 -0.030 0.000 1.091 157 N CA -0.342 52.698 53.050 -0.017 0.000 0.843 157 N CB 1.325 39.809 38.487 -0.005 0.000 1.295 157 N HN 0.242 nan 8.380 nan 0.000 0.530 158 D N 2.517 122.896 120.400 -0.036 0.000 2.110 158 D HA -0.086 4.526 4.640 -0.047 0.000 0.202 158 D C 1.350 177.611 176.300 -0.065 0.000 0.975 158 D CA 1.020 54.987 54.000 -0.055 0.000 0.839 158 D CB 0.545 41.322 40.800 -0.038 0.000 0.996 158 D HN 0.279 nan 8.370 nan 0.000 0.464 159 V N 0.955 120.846 119.914 -0.038 0.000 2.363 159 V HA -0.268 3.824 4.120 -0.047 0.000 0.254 159 V C 1.787 177.857 176.094 -0.039 0.000 1.074 159 V CA 2.276 64.559 62.300 -0.027 0.000 1.069 159 V CB -0.552 31.261 31.823 -0.016 0.000 0.659 159 V HN 0.178 nan 8.190 nan 0.000 0.455 160 D N -1.417 118.950 120.400 -0.055 0.000 2.388 160 D HA 0.078 4.690 4.640 -0.047 0.000 0.221 160 D C 1.819 178.019 176.300 -0.167 0.000 1.133 160 D CA 0.004 53.964 54.000 -0.067 0.000 0.831 160 D CB -0.100 40.687 40.800 -0.022 0.000 0.962 160 D HN 0.244 nan 8.370 nan 0.000 0.502 161 K N -0.678 119.582 120.400 -0.232 0.000 2.144 161 K HA -0.225 4.067 4.320 -0.047 0.000 0.209 161 K C 0.545 176.756 176.600 -0.647 0.000 1.047 161 K CA 1.432 57.452 56.287 -0.445 0.000 0.927 161 K CB 0.024 32.088 32.500 -0.727 0.000 0.716 161 K HN 0.342 nan 8.250 nan 0.000 0.454 162 Y N -1.042 119.078 120.300 -0.299 0.000 2.452 162 Y HA 0.216 4.738 4.550 -0.046 0.000 0.262 162 Y C -0.142 175.600 175.900 -0.264 0.000 1.089 162 Y CA -0.162 57.789 58.100 -0.248 0.000 1.262 162 Y CB 0.862 39.251 38.460 -0.118 0.000 1.236 162 Y HN -0.281 nan 8.280 nan 0.000 0.512 163 K N 1.318 121.646 120.400 -0.120 0.000 2.404 163 K HA 0.240 4.532 4.320 -0.047 0.000 0.257 163 K C -1.006 175.511 176.600 -0.137 0.000 1.026 163 K CA -0.389 55.849 56.287 -0.082 0.000 0.951 163 K CB 0.443 32.930 32.500 -0.022 0.000 1.203 163 K HN 0.084 nan 8.250 nan 0.000 0.446 164 H N 2.786 121.873 119.070 0.029 0.000 2.855 164 H HA -0.006 4.523 4.556 -0.047 0.000 0.238 164 H C 1.227 176.551 175.328 -0.007 0.000 1.847 164 H CA 0.262 56.314 56.048 0.007 0.000 1.368 164 H CB -0.051 29.719 29.762 0.013 0.000 1.758 164 H HN 0.704 nan 8.280 nan 0.000 0.546 165 T N -1.765 112.828 114.554 0.065 0.000 3.021 165 T HA 0.062 4.384 4.350 -0.047 0.000 0.245 165 T C 0.940 175.637 174.700 -0.005 0.000 1.028 165 T CA -0.053 62.062 62.100 0.024 0.000 1.139 165 T CB 0.664 69.536 68.868 0.007 0.000 0.884 165 T HN 0.059 nan 8.240 nan 0.000 0.457 166 K N 2.954 123.349 120.400 -0.009 0.000 2.218 166 K HA 0.449 4.741 4.320 -0.047 0.000 0.276 166 K C 0.075 176.630 176.600 -0.075 0.000 1.022 166 K CA -0.160 56.096 56.287 -0.051 0.000 0.946 166 K CB 1.465 33.941 32.500 -0.040 0.000 1.000 166 K HN 0.394 nan 8.250 nan 0.000 0.468 167 S N 0.831 116.409 115.700 -0.203 0.000 2.584 167 S HA -0.015 4.427 4.470 -0.047 0.000 0.270 167 S C 0.518 175.021 174.600 -0.161 0.000 1.346 167 S CA -0.517 57.495 58.200 -0.313 0.000 1.018 167 S CB 0.856 63.512 63.200 -0.906 0.000 0.899 167 S HN 0.553 nan 8.310 nan 0.000 0.542 168 S N -0.114 115.560 115.700 -0.043 0.000 2.549 168 S HA 0.174 4.616 4.470 -0.047 0.000 0.283 168 S C 0.669 175.337 174.600 0.113 0.000 1.320 168 S CA -0.432 57.800 58.200 0.053 0.000 1.058 168 S CB 0.126 63.378 63.200 0.087 0.000 0.882 168 S HN 0.559 nan 8.310 nan 0.000 0.498 169 R N 1.803 122.337 120.500 0.057 0.000 2.507 169 R HA 0.167 4.479 4.340 -0.047 0.000 0.298 169 R C 0.277 176.576 176.300 -0.002 0.000 0.999 169 R CA -0.147 55.983 56.100 0.050 0.000 1.082 169 R CB 0.127 30.442 30.300 0.025 0.000 1.246 169 R HN 0.825 nan 8.270 nan 0.000 0.553 170 E N 0.632 120.817 120.200 -0.025 0.000 2.467 170 E HA 0.084 4.406 4.350 -0.047 0.000 0.264 170 E C -0.457 176.065 176.600 -0.130 0.000 1.020 170 E CA 0.261 56.565 56.400 -0.160 0.000 0.945 170 E CB 0.718 30.341 29.700 -0.128 0.000 0.942 170 E HN 0.101 nan 8.360 nan 0.000 0.449 171 S N 1.919 117.441 115.700 -0.296 0.000 2.579 171 S HA 0.512 4.954 4.470 -0.047 0.000 0.272 171 S C -1.559 172.910 174.600 -0.219 0.000 1.141 171 S CA -0.975 57.148 58.200 -0.128 0.000 0.843 171 S CB 0.833 64.015 63.200 -0.030 0.000 1.122 171 S HN 0.520 nan 8.310 nan 0.000 0.468 172 Y N 0.073 120.385 120.300 0.021 0.000 2.409 172 Y HA 0.657 5.179 4.550 -0.047 0.000 0.343 172 Y C -0.242 175.562 175.900 -0.159 0.000 0.973 172 Y CA -0.500 57.687 58.100 0.145 0.000 1.064 172 Y CB 1.956 40.558 38.460 0.237 0.000 1.207 172 Y HN 0.826 nan 8.280 nan 0.000 0.452 173 H N 0.897 120.135 119.070 0.280 0.000 2.717 173 H HA 0.889 5.417 4.556 -0.047 0.000 0.366 173 H C -1.108 174.331 175.328 0.185 0.000 1.132 173 H CA -1.005 55.146 56.048 0.172 0.000 1.180 173 H CB 1.961 31.781 29.762 0.097 0.000 1.678 173 H HN 0.787 nan 8.280 nan 0.000 0.537 174 A N 1.414 124.383 122.820 0.249 0.000 2.604 174 A HA 0.805 5.097 4.320 -0.047 0.000 0.295 174 A C -0.806 176.899 177.584 0.202 0.000 1.067 174 A CA -0.142 52.041 52.037 0.244 0.000 0.683 174 A CB 1.617 20.783 19.000 0.278 0.000 1.281 174 A HN 0.976 nan 8.150 nan 0.000 0.407 175 G N -0.776 108.156 108.800 0.219 0.000 2.692 175 G HA2 0.714 4.646 3.960 -0.047 0.000 0.291 175 G HA3 0.714 4.646 3.960 -0.047 0.000 0.291 175 G C -2.264 172.802 174.900 0.277 0.000 1.423 175 G CA -0.516 44.714 45.100 0.216 0.000 0.843 175 G HN 1.489 nan 8.290 nan 0.000 0.486 176 L N 0.111 121.533 121.223 0.331 0.000 2.464 176 L HA 0.794 5.106 4.340 -0.047 0.000 0.266 176 L C -0.635 176.431 176.870 0.325 0.000 0.965 176 L CA -0.679 54.354 54.840 0.322 0.000 0.833 176 L CB 2.188 44.441 42.059 0.324 0.000 1.296 176 L HN 0.590 nan 8.230 nan 0.000 0.405 177 K N 3.356 123.948 120.400 0.320 0.000 2.422 177 K HA 0.461 4.753 4.320 -0.047 0.000 0.251 177 K C -2.163 174.625 176.600 0.313 0.000 0.933 177 K CA -0.688 55.769 56.287 0.284 0.000 0.798 177 K CB 1.889 34.491 32.500 0.171 0.000 1.238 177 K HN 0.589 nan 8.250 nan 0.000 0.428 178 Y N 2.020 122.366 120.300 0.077 0.000 2.376 178 Y HA 0.352 4.871 4.550 -0.051 0.000 0.340 178 Y C -1.398 174.478 175.900 -0.041 0.000 0.965 178 Y CA -0.507 57.492 58.100 -0.169 0.000 1.078 178 Y CB 1.849 40.082 38.460 -0.377 0.000 1.193 178 Y HN 0.601 nan 8.280 nan 0.000 0.452 179 E N 4.076 123.895 120.200 -0.634 0.000 2.224 179 E HA 0.312 4.635 4.350 -0.047 0.000 0.265 179 E C -1.601 174.613 176.600 -0.643 0.000 0.878 179 E CA -0.959 55.195 56.400 -0.411 0.000 0.759 179 E CB 1.507 31.090 29.700 -0.194 0.000 1.164 179 E HN 0.408 nan 8.360 nan 0.000 0.414 180 N N 1.461 119.953 118.700 -0.346 0.000 2.500 180 N HA 0.353 5.065 4.740 -0.047 0.000 0.291 180 N C -0.927 174.646 175.510 0.105 0.000 1.092 180 N CA -0.025 52.917 53.050 -0.180 0.000 0.890 180 N CB 1.597 40.000 38.487 -0.139 0.000 1.466 180 N HN 0.642 nan 8.380 nan 0.000 0.507 181 A N 2.430 125.285 122.820 0.058 0.000 2.745 181 A HA 0.012 4.304 4.320 -0.047 0.000 0.296 181 A C 1.407 179.077 177.584 0.143 0.000 1.500 181 A CA 2.177 54.293 52.037 0.132 0.000 0.766 181 A CB -1.986 17.140 19.000 0.210 0.000 1.030 181 A HN 1.970 nan 8.150 nan 0.000 0.489 182 G N -3.245 105.517 108.800 -0.063 0.000 2.258 182 G HA2 -0.192 3.740 3.960 -0.047 0.000 0.233 182 G HA3 -0.192 3.740 3.960 -0.047 0.000 0.233 182 G C 0.102 174.757 174.900 -0.408 0.000 1.006 182 G CA 0.243 45.083 45.100 -0.434 0.000 0.620 182 G HN 1.313 nan 8.290 nan 0.000 0.511 183 F N 1.569 121.551 119.950 0.054 0.000 2.412 183 F HA 0.642 5.117 4.527 -0.086 0.000 0.348 183 F C 0.576 176.411 175.800 0.058 0.000 1.102 183 F CA -0.391 57.653 58.000 0.072 0.000 1.196 183 F CB 0.715 39.770 39.000 0.092 0.000 1.144 183 F HN 0.253 nan 8.300 nan 0.000 0.541 184 F N 0.302 120.336 119.950 0.140 0.000 2.578 184 F HA 0.909 5.412 4.527 -0.040 0.000 0.311 184 F C -0.523 175.365 175.800 0.147 0.000 1.094 184 F CA -1.356 56.696 58.000 0.087 0.000 0.923 184 F CB 1.444 40.446 39.000 0.004 0.000 1.230 184 F HN 0.566 nan 8.300 nan 0.000 0.450 185 G N 2.517 111.506 108.800 0.315 0.000 2.566 185 G HA2 0.580 4.512 3.960 -0.047 0.000 0.311 185 G HA3 0.580 4.512 3.960 -0.047 0.000 0.311 185 G C -2.215 172.893 174.900 0.347 0.000 1.322 185 G CA -0.926 44.339 45.100 0.276 0.000 0.969 185 G HN 1.026 nan 8.290 nan 0.000 0.490 186 Q N 0.704 120.701 119.800 0.328 0.000 2.345 186 Q HA 0.555 4.867 4.340 -0.047 0.000 0.275 186 Q C -2.081 174.087 176.000 0.281 0.000 1.063 186 Q CA -1.147 54.831 55.803 0.291 0.000 0.819 186 Q CB 2.546 31.422 28.738 0.231 0.000 1.356 186 Q HN 0.596 nan 8.270 nan 0.000 0.418 187 Y N 1.685 122.095 120.300 0.184 0.000 2.341 187 Y HA 0.775 5.296 4.550 -0.048 0.000 0.337 187 Y C -1.545 174.446 175.900 0.152 0.000 1.014 187 Y CA -0.457 57.742 58.100 0.166 0.000 1.111 187 Y CB 1.741 40.295 38.460 0.157 0.000 1.194 187 Y HN 0.912 nan 8.280 nan 0.000 0.462 188 A N 3.897 126.211 122.820 -0.843 0.000 2.475 188 A HA 0.948 5.240 4.320 -0.047 0.000 0.301 188 A C -0.649 176.353 177.584 -0.970 0.000 1.059 188 A CA -0.138 51.473 52.037 -0.710 0.000 0.710 188 A CB 1.429 20.298 19.000 -0.219 0.000 1.288 188 A HN 1.371 nan 8.150 nan 0.000 0.408 189 G N -0.484 107.971 108.800 -0.575 0.000 2.548 189 G HA2 0.786 4.718 3.960 -0.047 0.000 0.301 189 G HA3 0.786 4.718 3.960 -0.047 0.000 0.301 189 G C -0.820 174.004 174.900 -0.128 0.000 1.349 189 G CA 0.275 45.167 45.100 -0.347 0.000 0.792 189 G HN 2.066 nan 8.290 nan 0.000 0.481 190 S N -1.522 114.064 115.700 -0.189 0.000 2.565 190 S HA 0.811 5.254 4.470 -0.047 0.000 0.269 190 S C -1.806 172.718 174.600 -0.127 0.000 1.153 190 S CA -0.766 57.306 58.200 -0.213 0.000 0.835 190 S CB 2.159 65.151 63.200 -0.346 0.000 1.122 190 S HN 1.741 nan 8.310 nan 0.000 0.462 191 F N 0.983 120.804 119.950 -0.215 0.000 2.581 191 F HA 0.793 5.292 4.527 -0.047 0.000 0.311 191 F C -1.090 174.721 175.800 0.018 0.000 1.113 191 F CA -0.220 57.721 58.000 -0.099 0.000 0.935 191 F CB 1.901 40.886 39.000 -0.025 0.000 1.232 191 F HN 1.134 nan 8.300 nan 0.000 0.445 192 A N 5.515 127.834 122.820 -0.836 0.000 2.385 192 A HA 0.487 4.779 4.320 -0.047 0.000 0.290 192 A C 0.302 177.389 177.584 -0.829 0.000 1.094 192 A CA -0.649 51.077 52.037 -0.517 0.000 0.729 192 A CB 1.534 20.473 19.000 -0.101 0.000 1.194 192 A HN 0.812 nan 8.150 nan 0.000 0.442 193 K N 1.538 121.606 120.400 -0.552 0.000 2.074 193 K HA -0.085 4.207 4.320 -0.047 0.000 0.209 193 K C -0.497 175.744 176.600 -0.599 0.000 1.048 193 K CA 2.011 58.059 56.287 -0.400 0.000 0.926 193 K CB -0.349 32.170 32.500 0.032 0.000 0.713 193 K HN 0.690 nan 8.250 nan 0.000 0.444 194 Y N -1.642 118.615 120.300 -0.072 0.000 2.492 194 Y HA 0.626 5.148 4.550 -0.046 0.000 0.346 194 Y C -0.080 175.791 175.900 -0.048 0.000 0.997 194 Y CA -0.619 57.457 58.100 -0.040 0.000 1.025 194 Y CB 2.394 40.849 38.460 -0.009 0.000 1.263 194 Y HN 0.034 nan 8.280 nan 0.000 0.454 195 A N 1.235 124.103 122.820 0.081 0.000 2.583 195 A HA 0.879 5.171 4.320 -0.047 0.000 0.299 195 A C -1.992 175.565 177.584 -0.044 0.000 1.258 195 A CA -0.852 51.177 52.037 -0.014 0.000 0.682 195 A CB 1.749 20.681 19.000 -0.113 0.000 1.332 195 A HN 0.683 nan 8.150 nan 0.000 0.485 196 D N -0.760 119.574 120.400 -0.110 0.000 2.966 196 D HA 0.547 5.159 4.640 -0.047 0.000 0.222 196 D C -1.502 174.721 176.300 -0.128 0.000 1.292 196 D CA -0.202 53.749 54.000 -0.082 0.000 0.907 196 D CB 1.659 42.432 40.800 -0.044 0.000 1.621 196 D HN 0.274 nan 8.370 nan 0.000 0.557 197 L N 2.426 123.591 121.223 -0.097 0.000 2.334 197 L HA 0.522 4.834 4.340 -0.047 0.000 0.272 197 L C 0.332 177.217 176.870 0.025 0.000 1.020 197 L CA -0.795 53.990 54.840 -0.091 0.000 0.812 197 L CB 1.234 43.215 42.059 -0.129 0.000 1.264 197 L HN 0.508 nan 8.230 nan 0.000 0.439 198 N N -1.148 117.567 118.700 0.026 0.000 2.418 198 N HA 0.183 4.895 4.740 -0.047 0.000 0.283 198 N C 0.778 176.352 175.510 0.107 0.000 1.267 198 N CA 0.120 53.222 53.050 0.087 0.000 0.975 198 N CB -0.191 38.320 38.487 0.041 0.000 1.167 198 N HN 0.626 nan 8.380 nan 0.000 0.581 199 T N -4.619 110.007 114.554 0.119 0.000 3.055 199 T HA 0.012 4.335 4.350 -0.047 0.000 0.265 199 T C 0.191 174.975 174.700 0.139 0.000 1.111 199 T CA 0.653 62.818 62.100 0.110 0.000 1.118 199 T CB -0.363 68.555 68.868 0.082 0.000 0.909 199 T HN 0.485 nan 8.240 nan 0.000 0.501 200 D N 1.685 122.133 120.400 0.081 0.000 2.325 200 D HA 0.407 5.019 4.640 -0.047 0.000 0.225 200 D C 1.174 177.543 176.300 0.116 0.000 1.096 200 D CA 0.569 54.614 54.000 0.074 0.000 0.844 200 D CB 0.089 40.889 40.800 0.001 0.000 0.925 200 D HN 0.553 nan 8.370 nan 0.000 0.513 201 A N 1.229 124.114 122.820 0.109 0.000 2.872 201 A HA -0.264 4.028 4.320 -0.047 0.000 0.273 201 A C 0.184 177.792 177.584 0.040 0.000 1.442 201 A CA 0.832 52.901 52.037 0.054 0.000 0.801 201 A CB -2.184 16.861 19.000 0.075 0.000 1.031 201 A HN 0.401 nan 8.150 nan 0.000 0.582 202 E N -0.733 119.482 120.200 0.025 0.000 2.277 202 E HA 0.484 4.806 4.350 -0.047 0.000 0.274 202 E C 0.343 176.930 176.600 -0.022 0.000 1.022 202 E CA -0.955 55.457 56.400 0.020 0.000 0.853 202 E CB 0.874 30.585 29.700 0.019 0.000 1.086 202 E HN 0.451 nan 8.360 nan 0.000 0.397 203 R N 1.360 121.851 120.500 -0.016 0.000 2.442 203 R HA 0.184 4.496 4.340 -0.047 0.000 0.291 203 R C -0.309 175.977 176.300 -0.024 0.000 1.069 203 R CA -0.169 55.898 56.100 -0.055 0.000 1.022 203 R CB 0.446 30.747 30.300 0.001 0.000 0.976 203 R HN 0.394 nan 8.270 nan 0.000 0.443 204 V N 0.314 120.205 119.914 -0.038 0.000 3.074 204 V HA 0.800 4.892 4.120 -0.047 0.000 0.314 204 V C -0.166 175.913 176.094 -0.025 0.000 1.117 204 V CA -1.321 60.965 62.300 -0.023 0.000 1.014 204 V CB 1.699 33.507 31.823 -0.025 0.000 1.057 204 V HN 0.872 nan 8.190 nan 0.000 0.438 205 A N 1.487 124.296 122.820 -0.019 0.000 2.483 205 A HA 0.534 4.826 4.320 -0.047 0.000 0.238 205 A C 0.400 177.969 177.584 -0.025 0.000 1.070 205 A CA -0.042 51.984 52.037 -0.018 0.000 0.770 205 A CB -0.138 18.854 19.000 -0.014 0.000 1.008 205 A HN 1.532 nan 8.150 nan 0.000 0.497 206 V N 3.331 123.232 119.914 -0.021 0.000 2.928 206 V HA -0.060 4.032 4.120 -0.047 0.000 0.307 206 V C 0.840 176.918 176.094 -0.028 0.000 1.105 206 V CA 0.863 63.148 62.300 -0.024 0.000 1.223 206 V CB -0.355 31.457 31.823 -0.018 0.000 0.930 206 V HN 1.088 nan 8.190 nan 0.000 0.499 207 N N 0.816 119.496 118.700 -0.034 0.000 2.776 207 N HA -0.153 4.559 4.740 -0.047 0.000 0.250 207 N C 0.267 175.754 175.510 -0.038 0.000 1.112 207 N CA 1.207 54.236 53.050 -0.035 0.000 0.733 207 N CB -1.378 37.093 38.487 -0.026 0.000 1.097 207 N HN 0.812 nan 8.380 nan 0.000 0.558 208 T N 0.693 115.220 114.554 -0.045 0.000 2.889 208 T HA 0.522 4.844 4.350 -0.047 0.000 0.291 208 T C 0.857 175.519 174.700 -0.063 0.000 0.995 208 T CA 0.021 62.094 62.100 -0.045 0.000 1.092 208 T CB 1.371 70.214 68.868 -0.041 0.000 0.954 208 T HN 0.375 nan 8.240 nan 0.000 0.506 209 A N 3.370 126.158 122.820 -0.052 0.000 2.567 209 A HA 0.184 4.476 4.320 -0.047 0.000 0.240 209 A C 0.918 178.450 177.584 -0.087 0.000 1.053 209 A CA -0.045 51.957 52.037 -0.059 0.000 0.755 209 A CB -0.862 18.115 19.000 -0.039 0.000 0.978 209 A HN 1.071 nan 8.150 nan 0.000 0.507 210 N N -0.858 117.766 118.700 -0.128 0.000 2.714 210 N HA -0.194 4.518 4.740 -0.047 0.000 0.250 210 N C 0.167 175.463 175.510 -0.356 0.000 1.117 210 N CA 0.571 53.490 53.050 -0.219 0.000 0.719 210 N CB -1.713 36.727 38.487 -0.078 0.000 1.081 210 N HN 1.188 nan 8.380 nan 0.000 0.557 211 A N 0.503 123.157 122.820 -0.277 0.000 2.445 211 A HA 0.284 4.576 4.320 -0.047 0.000 0.242 211 A C -0.030 177.303 177.584 -0.417 0.000 1.075 211 A CA 0.157 52.054 52.037 -0.233 0.000 0.777 211 A CB 0.317 19.244 19.000 -0.121 0.000 1.013 211 A HN 0.374 nan 8.150 nan 0.000 0.493 212 H N 2.225 121.286 119.070 -0.016 0.000 2.718 212 H HA 0.277 4.805 4.556 -0.047 0.000 0.295 212 H C -2.630 172.699 175.328 0.002 0.000 1.051 212 H CA -1.823 54.227 56.048 0.002 0.000 1.260 212 H CB 0.807 30.574 29.762 0.009 0.000 1.403 212 H HN 0.409 nan 8.280 nan 0.000 0.488 213 P HA -0.079 nan 4.420 nan 0.000 0.262 213 P C 0.019 177.379 177.300 0.100 0.000 1.182 213 P CA 0.142 63.285 63.100 0.072 0.000 0.761 213 P CB 0.736 32.475 31.700 0.065 0.000 0.795 214 V N 0.597 120.553 119.914 0.070 0.000 3.074 214 V HA 0.733 4.825 4.120 -0.047 0.000 0.314 214 V C -0.515 175.612 176.094 0.054 0.000 1.117 214 V CA -1.082 61.253 62.300 0.058 0.000 1.014 214 V CB 2.374 34.210 31.823 0.022 0.000 1.057 214 V HN 0.389 nan 8.190 nan 0.000 0.438 215 K N 0.057 120.456 120.400 -0.002 0.000 2.435 215 K HA 0.457 4.749 4.320 -0.047 0.000 0.251 215 K C -0.928 175.594 176.600 -0.130 0.000 0.954 215 K CA -0.332 55.867 56.287 -0.146 0.000 0.820 215 K CB 1.623 34.036 32.500 -0.145 0.000 1.292 215 K HN 0.912 nan 8.250 nan 0.000 0.436 216 D N 2.010 122.263 120.400 -0.245 0.000 2.697 216 D HA -0.257 4.355 4.640 -0.047 0.000 0.238 216 D C -1.158 175.122 176.300 -0.033 0.000 1.152 216 D CA 0.929 54.873 54.000 -0.093 0.000 0.666 216 D CB -0.971 39.899 40.800 0.117 0.000 1.037 216 D HN 0.397 nan 8.370 nan 0.000 0.423 217 Y N 1.704 121.800 120.300 -0.340 0.000 2.436 217 Y HA 0.271 4.794 4.550 -0.046 0.000 0.336 217 Y C 0.545 176.346 175.900 -0.166 0.000 1.049 217 Y CA -0.236 57.746 58.100 -0.197 0.000 1.294 217 Y CB 0.528 38.881 38.460 -0.178 0.000 1.179 217 Y HN 0.178 nan 8.280 nan 0.000 0.520 218 Q N 4.479 124.042 119.800 -0.395 0.000 2.331 218 Q HA 0.771 5.083 4.340 -0.047 0.000 0.272 218 Q C -2.249 173.526 176.000 -0.376 0.000 1.062 218 Q CA -1.136 54.527 55.803 -0.234 0.000 0.806 218 Q CB 2.258 31.164 28.738 0.281 0.000 1.312 218 Q HN 0.405 nan 8.270 nan 0.000 0.431 219 V N 2.022 121.685 119.914 -0.417 0.000 2.656 219 V HA 0.492 4.584 4.120 -0.047 0.000 0.307 219 V C -1.308 174.591 176.094 -0.325 0.000 1.051 219 V CA -0.692 61.449 62.300 -0.264 0.000 0.893 219 V CB 1.867 33.538 31.823 -0.253 0.000 0.999 219 V HN 0.831 nan 8.190 nan 0.000 0.426 220 H N 2.800 121.949 119.070 0.131 0.000 2.600 220 H HA 0.755 5.283 4.556 -0.047 0.000 0.357 220 H C -0.401 175.006 175.328 0.132 0.000 1.106 220 H CA -0.590 55.578 56.048 0.200 0.000 1.193 220 H CB 1.746 31.739 29.762 0.384 0.000 1.594 220 H HN 0.548 nan 8.280 nan 0.000 0.526 221 R N 2.607 123.164 120.500 0.095 0.000 2.538 221 R HA 0.609 4.921 4.340 -0.047 0.000 0.292 221 R C -1.925 174.440 176.300 0.109 0.000 1.008 221 R CA -0.748 55.407 56.100 0.091 0.000 0.896 221 R CB 1.538 31.851 30.300 0.021 0.000 1.187 221 R HN 0.448 nan 8.270 nan 0.000 0.440 222 V N 5.069 125.102 119.914 0.199 0.000 2.495 222 V HA 0.521 4.613 4.120 -0.047 0.000 0.298 222 V C -0.563 175.647 176.094 0.193 0.000 1.031 222 V CA -0.611 61.824 62.300 0.224 0.000 0.871 222 V CB 1.991 33.955 31.823 0.236 0.000 0.988 222 V HN 0.509 nan 8.190 nan 0.000 0.432 223 V N 2.964 123.004 119.914 0.211 0.000 2.823 223 V HA 1.001 5.094 4.120 -0.047 0.000 0.312 223 V C -0.094 176.129 176.094 0.215 0.000 1.072 223 V CA -0.597 61.844 62.300 0.235 0.000 0.937 223 V CB 1.846 33.849 31.823 0.301 0.000 1.013 223 V HN 1.067 nan 8.190 nan 0.000 0.430 224 A N 1.654 124.518 122.820 0.074 0.000 2.574 224 A HA 1.046 5.338 4.320 -0.047 0.000 0.297 224 A C -0.173 177.066 177.584 -0.575 0.000 1.062 224 A CA 0.119 52.017 52.037 -0.231 0.000 0.686 224 A CB 2.016 20.968 19.000 -0.079 0.000 1.285 224 A HN 1.848 nan 8.150 nan 0.000 0.403 225 G N -0.717 107.310 108.800 -1.288 0.000 2.393 225 G HA2 0.510 4.442 3.960 -0.047 0.000 0.264 225 G HA3 0.510 4.442 3.960 -0.047 0.000 0.264 225 G C -2.138 172.274 174.900 -0.814 0.000 1.221 225 G CA -0.052 44.521 45.100 -0.878 0.000 0.912 225 G HN 1.699 nan 8.290 nan 0.000 0.483 226 Y N 1.031 120.962 120.300 -0.615 0.000 2.386 226 Y HA 0.640 5.206 4.550 0.027 0.000 0.334 226 Y C -1.742 174.001 175.900 -0.263 0.000 1.002 226 Y CA -0.961 56.848 58.100 -0.485 0.000 1.068 226 Y CB 2.568 40.670 38.460 -0.597 0.000 1.203 226 Y HN 0.469 nan 8.280 nan 0.000 0.443 227 D N 4.953 125.028 120.400 -0.541 0.000 2.400 227 D HA 0.682 5.294 4.640 -0.047 0.000 0.272 227 D C -1.472 174.526 176.300 -0.502 0.000 1.220 227 D CA 0.144 53.980 54.000 -0.272 0.000 0.897 227 D CB 0.421 41.247 40.800 0.043 0.000 1.134 227 D HN 0.794 nan 8.370 nan 0.000 0.507 228 A N 2.306 124.738 122.820 -0.646 0.000 2.586 228 A HA 0.544 4.836 4.320 -0.047 0.000 0.291 228 A C -0.517 176.944 177.584 -0.205 0.000 1.062 228 A CA -0.845 50.910 52.037 -0.469 0.000 0.666 228 A CB 0.748 19.373 19.000 -0.625 0.000 1.281 228 A HN 0.259 nan 8.150 nan 0.000 0.421 229 N N 1.230 119.860 118.700 -0.116 0.000 2.725 229 N HA -0.197 4.515 4.740 -0.047 0.000 0.251 229 N C -0.252 175.186 175.510 -0.121 0.000 1.031 229 N CA 1.675 54.695 53.050 -0.050 0.000 0.720 229 N CB -0.964 37.563 38.487 0.067 0.000 0.930 229 N HN 0.824 nan 8.380 nan 0.000 0.543 230 D N -3.009 117.240 120.400 -0.252 0.000 2.837 230 D HA -0.216 4.396 4.640 -0.047 0.000 0.195 230 D C 0.007 175.942 176.300 -0.608 0.000 1.033 230 D CA 1.316 54.989 54.000 -0.546 0.000 1.021 230 D CB -0.914 39.376 40.800 -0.849 0.000 1.101 230 D HN 0.528 nan 8.370 nan 0.000 0.431 231 L N 0.390 121.514 121.223 -0.166 0.000 2.341 231 L HA 0.610 4.922 4.340 -0.047 0.000 0.278 231 L C -1.311 175.648 176.870 0.148 0.000 1.005 231 L CA -0.941 53.965 54.840 0.111 0.000 0.818 231 L CB 1.573 43.836 42.059 0.341 0.000 1.259 231 L HN 0.047 nan 8.230 nan 0.000 0.418 232 Y N 5.227 125.561 120.300 0.057 0.000 2.373 232 Y HA 0.679 5.205 4.550 -0.040 0.000 0.336 232 Y C -1.522 174.445 175.900 0.112 0.000 0.979 232 Y CA -0.759 57.373 58.100 0.053 0.000 1.080 232 Y CB 1.839 40.290 38.460 -0.015 0.000 1.190 232 Y HN 0.569 nan 8.280 nan 0.000 0.446 233 V N 5.017 124.712 119.914 -0.366 0.000 2.808 233 V HA 0.830 4.922 4.120 -0.047 0.000 0.308 233 V C -1.817 174.061 176.094 -0.359 0.000 1.099 233 V CA -0.049 62.128 62.300 -0.206 0.000 0.920 233 V CB 1.875 33.686 31.823 -0.021 0.000 1.014 233 V HN 0.806 nan 8.190 nan 0.000 0.425 234 S N 4.610 120.245 115.700 -0.108 0.000 2.547 234 S HA 0.861 5.303 4.470 -0.047 0.000 0.281 234 S C -1.088 173.579 174.600 0.110 0.000 1.118 234 S CA 0.038 58.252 58.200 0.023 0.000 0.947 234 S CB 1.648 65.004 63.200 0.261 0.000 1.053 234 S HN 2.223 nan 8.310 nan 0.000 0.482 235 V N 1.731 121.699 119.914 0.091 0.000 2.577 235 V HA 1.022 5.114 4.120 -0.047 0.000 0.303 235 V C -0.300 175.884 176.094 0.149 0.000 1.042 235 V CA -0.612 61.763 62.300 0.126 0.000 0.872 235 V CB 0.881 32.760 31.823 0.093 0.000 0.998 235 V HN 1.201 nan 8.190 nan 0.000 0.423 236 A N 3.272 126.200 122.820 0.180 0.000 2.365 236 A HA 1.023 5.315 4.320 -0.047 0.000 0.318 236 A C 0.093 177.792 177.584 0.192 0.000 1.091 236 A CA -0.214 51.935 52.037 0.186 0.000 0.763 236 A CB 1.776 20.892 19.000 0.193 0.000 1.248 236 A HN 1.960 nan 8.150 nan 0.000 0.442 237 G N 0.127 109.041 108.800 0.191 0.000 2.513 237 G HA2 0.571 4.503 3.960 -0.047 0.000 0.317 237 G HA3 0.571 4.503 3.960 -0.047 0.000 0.317 237 G C -0.981 174.052 174.900 0.221 0.000 1.277 237 G CA -0.353 44.873 45.100 0.210 0.000 0.955 237 G HN 0.830 nan 8.290 nan 0.000 0.484 238 Q N 0.568 120.515 119.800 0.245 0.000 2.347 238 Q HA 0.603 4.915 4.340 -0.047 0.000 0.271 238 Q C -2.177 174.009 176.000 0.309 0.000 1.064 238 Q CA -1.010 54.942 55.803 0.248 0.000 0.800 238 Q CB 2.656 31.512 28.738 0.196 0.000 1.304 238 Q HN 0.642 nan 8.270 nan 0.000 0.438 239 Y N 1.878 122.286 120.300 0.179 0.000 2.421 239 Y HA 0.464 4.986 4.550 -0.047 0.000 0.339 239 Y C -1.668 174.338 175.900 0.178 0.000 0.996 239 Y CA -0.421 57.779 58.100 0.165 0.000 1.046 239 Y CB 1.916 40.453 38.460 0.128 0.000 1.226 239 Y HN 0.641 nan 8.280 nan 0.000 0.445 240 E N 4.462 124.318 120.200 -0.573 0.000 2.234 240 E HA 0.833 5.155 4.350 -0.047 0.000 0.266 240 E C -1.485 174.754 176.600 -0.602 0.000 0.877 240 E CA -1.142 55.003 56.400 -0.425 0.000 0.758 240 E CB 2.122 31.762 29.700 -0.100 0.000 1.170 240 E HN 0.733 nan 8.360 nan 0.000 0.415 241 A N 1.751 124.373 122.820 -0.329 0.000 2.486 241 A HA 0.922 5.214 4.320 -0.047 0.000 0.300 241 A C -1.408 176.242 177.584 0.109 0.000 1.048 241 A CA -0.366 51.602 52.037 -0.116 0.000 0.696 241 A CB 1.735 20.724 19.000 -0.019 0.000 1.278 241 A HN 0.660 nan 8.150 nan 0.000 0.405 242 A N 1.348 124.259 122.820 0.153 0.000 2.610 242 A HA 0.785 5.077 4.320 -0.047 0.000 0.291 242 A C -1.149 176.447 177.584 0.021 0.000 1.086 242 A CA -0.722 51.414 52.037 0.164 0.000 0.677 242 A CB 1.158 20.320 19.000 0.271 0.000 1.278 242 A HN 0.703 nan 8.150 nan 0.000 0.414 243 K N 1.280 121.659 120.400 -0.035 0.000 2.138 243 K HA 0.298 4.590 4.320 -0.047 0.000 0.263 243 K C -0.362 176.119 176.600 -0.199 0.000 0.965 243 K CA -0.940 55.258 56.287 -0.148 0.000 0.868 243 K CB 1.203 33.662 32.500 -0.069 0.000 1.083 243 K HN 0.682 nan 8.250 nan 0.000 0.443 244 N N 2.006 120.487 118.700 -0.365 0.000 2.359 244 N HA -0.110 4.602 4.740 -0.047 0.000 0.261 244 N C -0.357 175.139 175.510 -0.024 0.000 1.267 244 N CA 0.692 53.633 53.050 -0.181 0.000 0.864 244 N CB 0.381 38.767 38.487 -0.168 0.000 1.063 244 N HN 0.556 nan 8.380 nan 0.000 0.474 245 N N 1.817 120.549 118.700 0.052 0.000 2.238 245 N HA 0.066 4.778 4.740 -0.047 0.000 0.235 245 N C -0.877 174.686 175.510 0.089 0.000 1.209 245 N CA -0.246 52.858 53.050 0.090 0.000 0.879 245 N CB 0.450 39.032 38.487 0.158 0.000 1.136 245 N HN 0.581 nan 8.380 nan 0.000 0.517 246 E N 0.332 120.584 120.200 0.088 0.000 2.283 246 E HA 0.134 4.456 4.350 -0.047 0.000 0.278 246 E C -0.462 176.176 176.600 0.063 0.000 1.027 246 E CA -0.577 55.873 56.400 0.085 0.000 0.843 246 E CB 1.176 30.952 29.700 0.127 0.000 1.062 246 E HN 0.073 nan 8.360 nan 0.000 0.401 247 V N 4.037 123.981 119.914 0.049 0.000 2.479 247 V HA 0.707 4.799 4.120 -0.047 0.000 0.281 247 V C 0.196 176.314 176.094 0.039 0.000 1.031 247 V CA 1.080 63.403 62.300 0.039 0.000 1.038 247 V CB -0.138 31.703 31.823 0.029 0.000 0.981 247 V HN 0.792 nan 8.190 nan 0.000 0.478 248 G N 4.058 112.879 108.800 0.036 0.000 2.343 248 G HA2 0.188 4.120 3.960 -0.047 0.000 0.289 248 G HA3 0.188 4.120 3.960 -0.047 0.000 0.289 248 G C 0.249 175.168 174.900 0.031 0.000 1.295 248 G CA 0.023 45.145 45.100 0.035 0.000 0.869 248 G HN 1.546 nan 8.290 nan 0.000 0.522 249 S N -0.707 115.011 115.700 0.030 0.000 2.442 249 S HA -0.078 4.364 4.470 -0.047 0.000 0.236 249 S C 2.020 176.634 174.600 0.023 0.000 1.007 249 S CA 1.795 60.011 58.200 0.025 0.000 0.965 249 S CB -0.449 62.766 63.200 0.024 0.000 0.773 249 S HN 1.176 nan 8.310 nan 0.000 0.504 250 I N -1.714 118.872 120.570 0.027 0.000 3.976 250 I HA 0.393 4.536 4.170 -0.047 0.000 0.337 250 I C 0.446 176.569 176.117 0.008 0.000 1.359 250 I CA -0.712 60.601 61.300 0.021 0.000 1.098 250 I CB -0.099 37.922 38.000 0.034 0.000 1.027 250 I HN -0.081 nan 8.210 nan 0.000 0.394 251 K N 2.290 122.700 120.400 0.016 0.000 2.527 251 K HA 0.238 4.530 4.320 -0.047 0.000 0.278 251 K C 1.384 177.981 176.600 -0.005 0.000 0.981 251 K CA 1.447 57.742 56.287 0.012 0.000 1.009 251 K CB 0.222 32.739 32.500 0.029 0.000 0.895 251 K HN 0.466 nan 8.250 nan 0.000 0.493 252 G N 2.477 111.264 108.800 -0.021 0.000 2.234 252 G HA2 -0.312 3.621 3.960 -0.047 0.000 0.260 252 G HA3 -0.312 3.621 3.960 -0.047 0.000 0.260 252 G C -0.079 174.785 174.900 -0.059 0.000 0.987 252 G CA 0.500 45.584 45.100 -0.028 0.000 0.625 252 G HN 0.587 nan 8.290 nan 0.000 0.532 253 K N 0.464 120.812 120.400 -0.087 0.000 2.202 253 K HA 0.469 4.761 4.320 -0.047 0.000 0.264 253 K C 0.360 176.835 176.600 -0.209 0.000 1.010 253 K CA -0.354 55.873 56.287 -0.101 0.000 0.940 253 K CB 0.516 32.979 32.500 -0.061 0.000 0.983 253 K HN -0.051 nan 8.250 nan 0.000 0.475 254 K N 2.567 122.889 120.400 -0.129 0.000 2.234 254 K HA 0.161 4.453 4.320 -0.047 0.000 0.277 254 K C -0.875 175.691 176.600 -0.057 0.000 1.038 254 K CA -0.473 55.746 56.287 -0.113 0.000 0.888 254 K CB 0.693 33.185 32.500 -0.013 0.000 1.091 254 K HN 0.549 nan 8.250 nan 0.000 0.467 255 H N 2.353 121.415 119.070 -0.012 0.000 2.467 255 H HA 0.314 4.842 4.556 -0.047 0.000 0.331 255 H C 0.134 175.435 175.328 -0.046 0.000 1.120 255 H CA -0.441 55.576 56.048 -0.051 0.000 1.270 255 H CB 1.276 30.998 29.762 -0.067 0.000 1.466 255 H HN 0.613 nan 8.280 nan 0.000 0.504 256 E N 1.426 121.658 120.200 0.054 0.000 2.388 256 E HA 0.466 4.788 4.350 -0.047 0.000 0.280 256 E C -1.470 175.095 176.600 -0.058 0.000 1.019 256 E CA -1.064 55.309 56.400 -0.046 0.000 0.806 256 E CB 2.484 32.197 29.700 0.023 0.000 1.246 256 E HN 0.495 nan 8.360 nan 0.000 0.443 257 Q N 0.916 120.655 119.800 -0.101 0.000 2.377 257 Q HA 0.400 4.712 4.340 -0.047 0.000 0.279 257 Q C -1.632 174.424 176.000 0.094 0.000 1.049 257 Q CA -0.631 55.189 55.803 0.028 0.000 0.825 257 Q CB 2.847 31.616 28.738 0.052 0.000 1.401 257 Q HN 0.661 nan 8.270 nan 0.000 0.404 258 T N 2.996 117.695 114.554 0.241 0.000 2.797 258 T HA 0.478 4.801 4.350 -0.047 0.000 0.279 258 T C -1.112 173.855 174.700 0.444 0.000 0.991 258 T CA -0.460 61.844 62.100 0.340 0.000 0.979 258 T CB 1.263 70.283 68.868 0.253 0.000 0.943 258 T HN 0.436 nan 8.240 nan 0.000 0.444 259 Q N 1.542 121.562 119.800 0.366 0.000 2.372 259 Q HA 0.737 5.049 4.340 -0.047 0.000 0.273 259 Q C -1.022 175.160 176.000 0.303 0.000 1.078 259 Q CA -1.083 54.898 55.803 0.296 0.000 0.806 259 Q CB 2.820 31.710 28.738 0.254 0.000 1.332 259 Q HN 0.594 nan 8.270 nan 0.000 0.435 260 V N -2.150 117.913 119.914 0.247 0.000 3.040 260 V HA 1.051 5.143 4.120 -0.047 0.000 0.312 260 V C -1.134 175.058 176.094 0.164 0.000 1.115 260 V CA -0.797 61.647 62.300 0.239 0.000 0.998 260 V CB 1.723 33.730 31.823 0.306 0.000 1.042 260 V HN 0.892 nan 8.190 nan 0.000 0.433 261 A N 1.668 124.602 122.820 0.190 0.000 2.572 261 A HA 1.069 5.361 4.320 -0.047 0.000 0.295 261 A C -0.486 177.237 177.584 0.230 0.000 1.072 261 A CA -0.291 51.856 52.037 0.185 0.000 0.691 261 A CB 1.796 20.905 19.000 0.182 0.000 1.291 261 A HN 2.593 nan 8.150 nan 0.000 0.404 262 A N 0.648 123.629 122.820 0.267 0.000 2.455 262 A HA 0.859 5.151 4.320 -0.047 0.000 0.300 262 A C -0.549 177.213 177.584 0.297 0.000 1.040 262 A CA -0.378 51.819 52.037 0.266 0.000 0.697 262 A CB 1.495 20.651 19.000 0.261 0.000 1.265 262 A HN 1.030 nan 8.150 nan 0.000 0.407 263 T N 1.070 115.797 114.554 0.289 0.000 2.893 263 T HA 0.773 5.095 4.350 -0.047 0.000 0.293 263 T C -0.431 174.449 174.700 0.301 0.000 1.027 263 T CA 0.059 62.356 62.100 0.329 0.000 0.988 263 T CB 1.751 70.835 68.868 0.361 0.000 1.043 263 T HN 1.586 nan 8.240 nan 0.000 0.461 264 A N 1.706 124.699 122.820 0.287 0.000 2.393 264 A HA 0.946 5.238 4.320 -0.047 0.000 0.306 264 A C -0.817 176.923 177.584 0.260 0.000 1.050 264 A CA -0.807 51.390 52.037 0.267 0.000 0.724 264 A CB 1.336 20.456 19.000 0.201 0.000 1.248 264 A HN 1.150 nan 8.150 nan 0.000 0.424 265 A N 1.042 124.031 122.820 0.281 0.000 2.475 265 A HA 0.765 5.057 4.320 -0.047 0.000 0.301 265 A C -1.759 175.959 177.584 0.224 0.000 1.059 265 A CA -0.409 51.744 52.037 0.193 0.000 0.710 265 A CB 1.185 20.208 19.000 0.038 0.000 1.288 265 A HN 1.374 nan 8.150 nan 0.000 0.408 266 Y N 0.959 121.288 120.300 0.048 0.000 2.361 266 Y HA 0.579 5.099 4.550 -0.050 0.000 0.337 266 Y C 0.185 175.986 175.900 -0.165 0.000 0.965 266 Y CA -0.547 57.497 58.100 -0.093 0.000 1.091 266 Y CB 1.588 39.944 38.460 -0.173 0.000 1.182 266 Y HN 0.794 nan 8.280 nan 0.000 0.450 267 R N 5.654 125.697 120.500 -0.761 0.000 2.216 267 R HA 0.344 4.656 4.340 -0.047 0.000 0.332 267 R C -1.884 174.088 176.300 -0.546 0.000 1.056 267 R CA -0.096 55.712 56.100 -0.487 0.000 0.901 267 R CB 0.008 30.071 30.300 -0.395 0.000 1.039 267 R HN 0.606 nan 8.270 nan 0.000 0.456 268 F N 5.845 125.768 119.950 -0.045 0.000 2.344 268 F HA 0.331 4.833 4.527 -0.043 0.000 0.344 268 F C 1.330 177.124 175.800 -0.010 0.000 1.140 268 F CA 0.574 58.600 58.000 0.042 0.000 1.256 268 F CB 1.329 40.402 39.000 0.121 0.000 1.573 268 F HN 1.019 nan 8.300 nan 0.000 0.547 269 G N 2.086 110.918 108.800 0.054 0.000 3.377 269 G HA2 -0.381 3.552 3.960 -0.047 0.000 0.304 269 G HA3 -0.381 3.552 3.960 -0.047 0.000 0.304 269 G C 1.156 176.011 174.900 -0.074 0.000 1.366 269 G CA 0.461 45.566 45.100 0.007 0.000 1.020 269 G HN 0.418 nan 8.290 nan 0.000 0.621 270 N N 0.696 119.332 118.700 -0.107 0.000 2.205 270 N HA 0.307 5.019 4.740 -0.047 0.000 0.201 270 N C 0.093 175.394 175.510 -0.348 0.000 1.128 270 N CA 0.862 53.712 53.050 -0.333 0.000 0.867 270 N CB 1.262 39.377 38.487 -0.621 0.000 0.996 270 N HN 0.444 nan 8.380 nan 0.000 0.503 271 V N 0.948 120.831 119.914 -0.051 0.000 2.435 271 V HA 0.422 4.514 4.120 -0.047 0.000 0.290 271 V C 0.054 176.218 176.094 0.118 0.000 1.030 271 V CA -0.433 61.914 62.300 0.078 0.000 0.881 271 V CB 1.857 33.799 31.823 0.199 0.000 0.983 271 V HN -0.081 nan 8.190 nan 0.000 0.445 272 T N 6.174 120.774 114.554 0.077 0.000 3.068 272 T HA 0.362 4.684 4.350 -0.047 0.000 0.364 272 T C -2.732 172.034 174.700 0.110 0.000 1.161 272 T CA -1.088 61.055 62.100 0.072 0.000 1.155 272 T CB 1.371 70.205 68.868 -0.056 0.000 1.060 272 T HN 0.411 nan 8.240 nan 0.000 0.513 273 P HA 0.320 nan 4.420 nan 0.000 0.268 273 P C -0.226 177.180 177.300 0.177 0.000 1.205 273 P CA -0.376 62.852 63.100 0.214 0.000 0.771 273 P CB 0.725 32.597 31.700 0.286 0.000 0.858 274 R N 1.539 122.148 120.500 0.182 0.000 2.651 274 R HA 0.716 5.028 4.340 -0.047 0.000 0.278 274 R C -2.098 174.431 176.300 0.381 0.000 1.010 274 R CA -0.935 55.260 56.100 0.158 0.000 0.896 274 R CB 1.849 32.038 30.300 -0.185 0.000 1.211 274 R HN 0.325 nan 8.270 nan 0.000 0.456 275 V N 2.415 122.555 119.914 0.377 0.000 2.789 275 V HA 0.700 4.792 4.120 -0.047 0.000 0.311 275 V C -1.351 175.025 176.094 0.470 0.000 1.073 275 V CA -0.232 62.327 62.300 0.433 0.000 0.921 275 V CB 2.494 34.495 31.823 0.297 0.000 1.009 275 V HN 0.871 nan 8.190 nan 0.000 0.426 276 S N 4.633 120.633 115.700 0.500 0.000 2.549 276 S HA 0.712 5.154 4.470 -0.047 0.000 0.280 276 S C -1.862 172.959 174.600 0.368 0.000 1.109 276 S CA -0.401 58.073 58.200 0.457 0.000 0.905 276 S CB 1.754 65.322 63.200 0.613 0.000 1.081 276 S HN 0.818 nan 8.310 nan 0.000 0.477 277 Y N 1.354 121.780 120.300 0.209 0.000 2.477 277 Y HA 0.736 5.258 4.550 -0.046 0.000 0.347 277 Y C -0.923 175.074 175.900 0.162 0.000 0.981 277 Y CA -0.519 57.675 58.100 0.158 0.000 1.033 277 Y CB 1.264 39.795 38.460 0.119 0.000 1.245 277 Y HN 0.826 nan 8.280 nan 0.000 0.455 278 A N 4.020 126.405 122.820 -0.724 0.000 2.515 278 A HA 0.659 4.951 4.320 -0.047 0.000 0.298 278 A C -2.302 174.796 177.584 -0.811 0.000 1.059 278 A CA -0.609 51.129 52.037 -0.498 0.000 0.698 278 A CB 1.327 20.330 19.000 0.004 0.000 1.289 278 A HN 0.930 nan 8.150 nan 0.000 0.404 279 H N -0.066 118.562 119.070 -0.736 0.000 2.856 279 H HA 0.596 5.124 4.556 -0.046 0.000 0.355 279 H C -0.159 174.599 175.328 -0.950 0.000 1.079 279 H CA 0.398 55.884 56.048 -0.936 0.000 1.240 279 H CB 1.817 31.209 29.762 -0.616 0.000 1.701 279 H HN 0.973 nan 8.280 nan 0.000 0.527 280 G N 4.339 111.999 108.800 -1.900 0.000 2.370 280 G HA2 0.414 4.346 3.960 -0.047 0.000 0.317 280 G HA3 0.414 4.346 3.960 -0.047 0.000 0.317 280 G C -0.910 173.487 174.900 -0.838 0.000 1.162 280 G CA -0.482 44.095 45.100 -0.871 0.000 0.922 280 G HN 0.400 nan 8.290 nan 0.000 0.454 281 F N 0.644 120.454 119.950 -0.233 0.000 2.426 281 F HA 0.299 4.797 4.527 -0.049 0.000 0.309 281 F C 1.391 177.205 175.800 0.024 0.000 1.246 281 F CA -0.220 57.775 58.000 -0.009 0.000 1.229 281 F CB 0.883 39.968 39.000 0.143 0.000 1.255 281 F HN 0.194 nan 8.300 nan 0.000 0.558 282 K N 1.219 121.794 120.400 0.291 0.000 2.484 282 K HA 0.268 4.560 4.320 -0.047 0.000 0.280 282 K C -0.162 176.545 176.600 0.178 0.000 1.013 282 K CA -0.296 56.111 56.287 0.201 0.000 1.029 282 K CB 0.236 32.840 32.500 0.175 0.000 0.902 282 K HN 0.638 nan 8.250 nan 0.000 0.481 283 A N 3.474 126.381 122.820 0.144 0.000 2.388 283 A HA 0.108 4.400 4.320 -0.047 0.000 0.257 283 A C -0.112 177.481 177.584 0.016 0.000 1.095 283 A CA -0.340 51.712 52.037 0.026 0.000 0.791 283 A CB 0.339 19.219 19.000 -0.200 0.000 1.029 283 A HN 0.741 nan 8.150 nan 0.000 0.489 284 K N 2.115 122.521 120.400 0.012 0.000 2.262 284 K HA 0.496 4.788 4.320 -0.047 0.000 0.282 284 K C -1.422 175.181 176.600 0.005 0.000 1.066 284 K CA -0.233 56.071 56.287 0.028 0.000 0.901 284 K CB 0.632 33.167 32.500 0.059 0.000 1.089 284 K HN 0.372 nan 8.250 nan 0.000 0.476 285 V N 5.357 125.274 119.914 0.005 0.000 2.444 285 V HA 0.200 4.292 4.120 -0.047 0.000 0.294 285 V C -0.418 175.758 176.094 0.135 0.000 1.022 285 V CA -1.044 61.271 62.300 0.025 0.000 0.850 285 V CB 1.282 32.995 31.823 -0.184 0.000 0.992 285 V HN 1.035 nan 8.190 nan 0.000 0.426 286 N N 4.003 122.881 118.700 0.296 0.000 2.725 286 N HA -0.211 4.501 4.740 -0.047 0.000 0.251 286 N C 1.226 176.770 175.510 0.056 0.000 1.031 286 N CA 1.482 54.604 53.050 0.120 0.000 0.720 286 N CB -0.971 37.581 38.487 0.109 0.000 0.930 286 N HN 1.566 nan 8.380 nan 0.000 0.543 287 G N -2.765 106.066 108.800 0.052 0.000 2.189 287 G HA2 -0.323 3.609 3.960 -0.047 0.000 0.267 287 G HA3 -0.323 3.609 3.960 -0.047 0.000 0.267 287 G C -0.009 174.917 174.900 0.042 0.000 0.975 287 G CA 0.549 45.670 45.100 0.036 0.000 0.644 287 G HN 0.563 nan 8.290 nan 0.000 0.537 288 V N 0.828 120.772 119.914 0.050 0.000 2.531 288 V HA 0.398 4.490 4.120 -0.047 0.000 0.301 288 V C 0.682 176.807 176.094 0.051 0.000 1.034 288 V CA -1.291 61.037 62.300 0.047 0.000 0.865 288 V CB 1.832 33.681 31.823 0.044 0.000 0.995 288 V HN 0.317 nan 8.190 nan 0.000 0.424 289 K N 2.987 123.421 120.400 0.056 0.000 2.530 289 K HA 0.013 4.305 4.320 -0.047 0.000 0.280 289 K C -0.471 176.177 176.600 0.079 0.000 1.004 289 K CA 0.642 56.970 56.287 0.068 0.000 1.071 289 K CB 0.216 32.759 32.500 0.072 0.000 0.876 289 K HN 0.621 nan 8.250 nan 0.000 0.487 290 D N 1.839 122.300 120.400 0.102 0.000 2.476 290 D HA 0.220 4.832 4.640 -0.047 0.000 0.251 290 D C -0.196 176.228 176.300 0.206 0.000 1.291 290 D CA -0.366 53.727 54.000 0.154 0.000 0.939 290 D CB 1.505 42.418 40.800 0.188 0.000 1.221 290 D HN 0.498 nan 8.370 nan 0.000 0.567 291 A N 3.708 126.618 122.820 0.150 0.000 2.251 291 A HA -0.016 4.276 4.320 -0.047 0.000 0.209 291 A C 1.592 179.237 177.584 0.102 0.000 1.187 291 A CA 0.112 52.227 52.037 0.129 0.000 0.823 291 A CB -0.115 18.942 19.000 0.095 0.000 0.846 291 A HN 0.501 nan 8.150 nan 0.000 0.486 292 N N -0.419 118.338 118.700 0.095 0.000 2.223 292 N HA -0.155 4.557 4.740 -0.047 0.000 0.185 292 N C 0.145 175.564 175.510 -0.152 0.000 1.016 292 N CA 1.280 54.302 53.050 -0.048 0.000 0.863 292 N CB -0.346 38.062 38.487 -0.133 0.000 0.983 292 N HN 0.667 nan 8.380 nan 0.000 0.429 293 Y N 0.875 121.194 120.300 0.032 0.000 2.537 293 Y HA 0.249 4.770 4.550 -0.047 0.000 0.303 293 Y C 0.889 176.835 175.900 0.076 0.000 1.176 293 Y CA -0.180 57.951 58.100 0.050 0.000 1.273 293 Y CB -0.130 38.354 38.460 0.040 0.000 1.110 293 Y HN -0.021 nan 8.280 nan 0.000 0.518 294 Q N 0.991 120.877 119.800 0.143 0.000 2.235 294 Q HA 0.428 4.740 4.340 -0.047 0.000 0.256 294 Q C -1.311 174.711 176.000 0.037 0.000 0.951 294 Q CA -0.878 54.932 55.803 0.011 0.000 0.890 294 Q CB 1.558 30.302 28.738 0.010 0.000 1.279 294 Q HN 0.399 nan 8.270 nan 0.000 0.444 295 Y N -0.711 119.446 120.300 -0.238 0.000 2.656 295 Y HA 0.598 5.120 4.550 -0.047 0.000 0.334 295 Y C -1.941 173.833 175.900 -0.209 0.000 1.179 295 Y CA -1.236 56.761 58.100 -0.171 0.000 1.050 295 Y CB 1.488 39.867 38.460 -0.134 0.000 1.308 295 Y HN 0.421 nan 8.280 nan 0.000 0.456 296 D N 1.295 121.675 120.400 -0.033 0.000 2.732 296 D HA 0.402 5.014 4.640 -0.047 0.000 0.229 296 D C -1.542 174.819 176.300 0.102 0.000 1.152 296 D CA -0.436 53.539 54.000 -0.042 0.000 0.854 296 D CB 2.346 43.228 40.800 0.138 0.000 1.590 296 D HN 0.757 nan 8.370 nan 0.000 0.468 297 Q N -0.714 119.074 119.800 -0.021 0.000 2.353 297 Q HA 0.699 5.012 4.340 -0.047 0.000 0.275 297 Q C -1.931 174.113 176.000 0.074 0.000 1.029 297 Q CA -1.019 54.824 55.803 0.067 0.000 0.848 297 Q CB 2.364 31.144 28.738 0.071 0.000 1.390 297 Q HN 0.218 nan 8.270 nan 0.000 0.401 298 V N 3.801 123.850 119.914 0.226 0.000 2.680 298 V HA 0.732 4.824 4.120 -0.047 0.000 0.309 298 V C -1.446 174.746 176.094 0.164 0.000 1.052 298 V CA -0.826 61.646 62.300 0.287 0.000 0.908 298 V CB 1.777 33.837 31.823 0.394 0.000 1.001 298 V HN 0.845 nan 8.190 nan 0.000 0.431 299 I N 6.483 127.054 120.570 0.002 0.000 2.498 299 I HA 0.646 4.788 4.170 -0.047 0.000 0.290 299 I C -0.551 175.510 176.117 -0.094 0.000 1.032 299 I CA -0.984 60.113 61.300 -0.338 0.000 1.073 299 I CB 2.091 39.433 38.000 -1.097 0.000 1.251 299 I HN 0.561 nan 8.210 nan 0.000 0.426 300 V N 1.957 121.861 119.914 -0.016 0.000 2.769 300 V HA 1.110 5.202 4.120 -0.047 0.000 0.312 300 V C -0.096 176.135 176.094 0.228 0.000 1.061 300 V CA -0.140 62.298 62.300 0.230 0.000 0.931 300 V CB 1.361 33.353 31.823 0.282 0.000 1.010 300 V HN 0.986 nan 8.190 nan 0.000 0.433 301 G N 1.162 110.245 108.800 0.471 0.000 2.494 301 G HA2 0.930 4.862 3.960 -0.047 0.000 0.308 301 G HA3 0.930 4.862 3.960 -0.047 0.000 0.308 301 G C -1.033 174.043 174.900 0.294 0.000 1.263 301 G CA 0.019 45.353 45.100 0.390 0.000 0.840 301 G HN 2.014 nan 8.290 nan 0.000 0.479 302 A N -0.600 122.351 122.820 0.218 0.000 2.608 302 A HA 0.704 4.996 4.320 -0.047 0.000 0.292 302 A C -2.258 175.386 177.584 0.100 0.000 1.066 302 A CA -0.595 51.522 52.037 0.133 0.000 0.676 302 A CB 1.763 20.845 19.000 0.136 0.000 1.277 302 A HN 0.524 nan 8.150 nan 0.000 0.413 303 D N 0.579 121.006 120.400 0.046 0.000 2.278 303 D HA 0.428 5.040 4.640 -0.047 0.000 0.245 303 D C -1.450 174.868 176.300 0.030 0.000 1.052 303 D CA 0.247 54.264 54.000 0.027 0.000 0.834 303 D CB 1.663 42.437 40.800 -0.044 0.000 1.194 303 D HN 0.451 nan 8.370 nan 0.000 0.481 304 Y N 1.349 121.588 120.300 -0.102 0.000 2.353 304 Y HA 0.169 4.691 4.550 -0.046 0.000 0.340 304 Y C -0.484 175.244 175.900 -0.286 0.000 0.972 304 Y CA -0.706 57.264 58.100 -0.215 0.000 1.157 304 Y CB 0.814 39.082 38.460 -0.319 0.000 1.157 304 Y HN 0.111 nan 8.280 nan 0.000 0.495 305 D N 7.302 127.291 120.400 -0.686 0.000 2.453 305 D HA 0.051 4.663 4.640 -0.047 0.000 0.223 305 D C 0.650 176.643 176.300 -0.512 0.000 1.183 305 D CA 0.303 54.029 54.000 -0.457 0.000 0.933 305 D CB -0.071 40.538 40.800 -0.318 0.000 1.038 305 D HN 0.560 nan 8.370 nan 0.000 0.513 306 F N 0.791 120.713 119.950 -0.048 0.000 2.087 306 F HA -0.238 4.262 4.527 -0.045 0.000 0.299 306 F C 1.790 177.595 175.800 0.008 0.000 1.100 306 F CA 0.885 58.932 58.000 0.078 0.000 1.226 306 F CB -0.353 38.733 39.000 0.143 0.000 0.983 306 F HN 0.241 nan 8.300 nan 0.000 0.479 307 S N -2.062 113.755 115.700 0.196 0.000 2.903 307 S HA 0.405 4.847 4.470 -0.047 0.000 0.314 307 S C 0.431 175.046 174.600 0.025 0.000 1.177 307 S CA -0.890 57.368 58.200 0.097 0.000 0.859 307 S CB 1.757 65.032 63.200 0.124 0.000 1.265 307 S HN 0.010 nan 8.310 nan 0.000 0.584 308 K N -0.012 120.390 120.400 0.004 0.000 2.365 308 K HA 0.234 4.526 4.320 -0.047 0.000 0.197 308 K C 1.921 178.497 176.600 -0.040 0.000 1.042 308 K CA 0.344 56.610 56.287 -0.034 0.000 0.987 308 K CB -0.022 32.452 32.500 -0.042 0.000 0.779 308 K HN 0.405 nan 8.250 nan 0.000 0.484 309 R N -0.621 119.868 120.500 -0.017 0.000 2.237 309 R HA 0.089 4.401 4.340 -0.047 0.000 0.195 309 R C 0.084 176.362 176.300 -0.037 0.000 0.956 309 R CA 0.578 56.626 56.100 -0.087 0.000 1.029 309 R CB 0.840 31.047 30.300 -0.155 0.000 0.972 309 R HN -0.099 nan 8.270 nan 0.000 0.493 310 T N 0.618 115.241 114.554 0.115 0.000 2.841 310 T HA 0.402 4.724 4.350 -0.047 0.000 0.285 310 T C -0.786 174.083 174.700 0.281 0.000 0.991 310 T CA -0.355 61.895 62.100 0.250 0.000 0.966 310 T CB 2.282 71.356 68.868 0.342 0.000 0.962 310 T HN -0.132 nan 8.240 nan 0.000 0.438 311 S N 1.674 117.528 115.700 0.257 0.000 2.548 311 S HA 0.805 5.247 4.470 -0.047 0.000 0.286 311 S C -0.378 174.382 174.600 0.266 0.000 1.098 311 S CA -0.808 57.511 58.200 0.199 0.000 0.930 311 S CB 1.808 65.054 63.200 0.076 0.000 1.070 311 S HN 0.933 nan 8.310 nan 0.000 0.480 312 A N 2.501 125.448 122.820 0.213 0.000 2.304 312 A HA 0.856 5.148 4.320 -0.047 0.000 0.301 312 A C -0.903 176.772 177.584 0.151 0.000 1.132 312 A CA -0.503 51.663 52.037 0.213 0.000 0.819 312 A CB 0.177 19.290 19.000 0.189 0.000 1.094 312 A HN 0.767 nan 8.150 nan 0.000 0.492 313 L N 2.089 123.413 121.223 0.169 0.000 2.431 313 L HA 0.704 5.016 4.340 -0.047 0.000 0.266 313 L C -0.769 176.208 176.870 0.178 0.000 0.978 313 L CA -0.989 53.957 54.840 0.176 0.000 0.822 313 L CB 2.140 44.338 42.059 0.232 0.000 1.310 313 L HN 0.666 nan 8.230 nan 0.000 0.409 314 V N -0.240 119.772 119.914 0.164 0.000 2.841 314 V HA 0.981 5.073 4.120 -0.047 0.000 0.310 314 V C -0.467 175.724 176.094 0.161 0.000 1.090 314 V CA -0.377 62.008 62.300 0.142 0.000 0.930 314 V CB 1.795 33.682 31.823 0.107 0.000 1.014 314 V HN 0.895 nan 8.190 nan 0.000 0.425 315 S N 2.213 117.969 115.700 0.092 0.000 2.625 315 S HA 1.009 5.451 4.470 -0.047 0.000 0.271 315 S C -0.592 173.930 174.600 -0.130 0.000 1.161 315 S CA -0.304 57.918 58.200 0.037 0.000 0.820 315 S CB 1.678 64.904 63.200 0.044 0.000 1.137 315 S HN 2.575 nan 8.310 nan 0.000 0.470 316 A N -0.079 122.583 122.820 -0.262 0.000 2.515 316 A HA 0.991 5.283 4.320 -0.047 0.000 0.298 316 A C -0.123 176.966 177.584 -0.824 0.000 1.059 316 A CA -0.423 51.296 52.037 -0.530 0.000 0.698 316 A CB 1.397 20.098 19.000 -0.499 0.000 1.289 316 A HN 1.917 nan 8.150 nan 0.000 0.404 317 G N -0.571 107.563 108.800 -1.111 0.000 2.659 317 G HA2 0.628 4.560 3.960 -0.047 0.000 0.296 317 G HA3 0.628 4.560 3.960 -0.047 0.000 0.296 317 G C -1.825 172.500 174.900 -0.958 0.000 1.369 317 G CA -0.496 44.018 45.100 -0.977 0.000 0.937 317 G HN 0.870 nan 8.290 nan 0.000 0.485 318 W N 1.303 122.553 121.300 -0.084 0.000 2.802 318 W HA 0.594 5.225 4.660 -0.049 0.000 0.331 318 W C -1.044 175.460 176.519 -0.024 0.000 1.021 318 W CA -0.939 56.382 57.345 -0.041 0.000 1.259 318 W CB 1.676 31.127 29.460 -0.015 0.000 1.323 318 W HN 0.464 nan 8.180 nan 0.000 0.432 319 L N 3.808 125.107 121.223 0.127 0.000 2.362 319 L HA 0.692 5.004 4.340 -0.047 0.000 0.275 319 L C -0.840 176.084 176.870 0.090 0.000 0.998 319 L CA -1.027 53.863 54.840 0.084 0.000 0.820 319 L CB 1.403 43.460 42.059 -0.003 0.000 1.270 319 L HN 0.308 nan 8.230 nan 0.000 0.415 320 K N 4.683 125.150 120.400 0.111 0.000 2.376 320 K HA 0.512 4.804 4.320 -0.047 0.000 0.257 320 K C -1.259 175.402 176.600 0.101 0.000 0.939 320 K CA -0.656 55.686 56.287 0.092 0.000 0.809 320 K CB 2.192 34.746 32.500 0.090 0.000 1.121 320 K HN 0.622 nan 8.250 nan 0.000 0.425 321 Q N 0.823 120.660 119.800 0.063 0.000 2.333 321 Q HA 0.497 4.809 4.340 -0.047 0.000 0.267 321 Q C 0.058 176.074 176.000 0.025 0.000 1.012 321 Q CA -0.417 55.415 55.803 0.049 0.000 0.824 321 Q CB 2.146 30.879 28.738 -0.008 0.000 1.290 321 Q HN 0.871 nan 8.270 nan 0.000 0.449 322 G N 2.377 111.192 108.800 0.025 0.000 2.697 322 G HA2 -0.267 3.665 3.960 -0.047 0.000 0.240 322 G HA3 -0.267 3.665 3.960 -0.047 0.000 0.240 322 G C -0.919 174.000 174.900 0.032 0.000 1.346 322 G CA -0.600 44.509 45.100 0.015 0.000 0.887 322 G HN 0.478 nan 8.290 nan 0.000 0.569 323 K N 0.081 120.500 120.400 0.032 0.000 2.422 323 K HA 0.596 4.888 4.320 -0.047 0.000 0.251 323 K C 0.701 177.320 176.600 0.031 0.000 0.933 323 K CA 0.200 56.510 56.287 0.038 0.000 0.798 323 K CB 1.783 34.312 32.500 0.048 0.000 1.238 323 K HN 2.341 nan 8.250 nan 0.000 0.428 324 G N 1.444 110.262 108.800 0.030 0.000 2.554 324 G HA2 -0.321 3.611 3.960 -0.047 0.000 0.253 324 G HA3 -0.321 3.611 3.960 -0.047 0.000 0.253 324 G C 0.394 175.307 174.900 0.023 0.000 1.172 324 G CA 0.153 45.268 45.100 0.026 0.000 0.950 324 G HN 0.660 nan 8.290 nan 0.000 0.557 325 A N 0.234 123.066 122.820 0.019 0.000 2.303 325 A HA 0.604 4.896 4.320 -0.047 0.000 0.217 325 A C 2.326 179.918 177.584 0.013 0.000 1.205 325 A CA 1.500 53.547 52.037 0.017 0.000 0.875 325 A CB -0.150 18.859 19.000 0.015 0.000 0.910 325 A HN 2.078 nan 8.150 nan 0.000 0.501 326 G N -0.350 108.456 108.800 0.010 0.000 2.813 326 G HA2 0.036 3.968 3.960 -0.047 0.000 0.209 326 G HA3 0.036 3.968 3.960 -0.047 0.000 0.209 326 G C 0.723 175.623 174.900 0.001 0.000 1.150 326 G CA -0.117 44.983 45.100 0.000 0.000 0.785 326 G HN 0.429 nan 8.290 nan 0.000 0.535 327 K N 0.784 121.192 120.400 0.013 0.000 2.511 327 K HA 0.194 4.486 4.320 -0.047 0.000 0.280 327 K C -0.735 175.879 176.600 0.023 0.000 1.008 327 K CA 0.053 56.352 56.287 0.019 0.000 1.050 327 K CB 0.517 33.033 32.500 0.028 0.000 0.889 327 K HN -0.062 nan 8.250 nan 0.000 0.484 328 V N 4.771 124.697 119.914 0.020 0.000 2.448 328 V HA 0.242 4.334 4.120 -0.047 0.000 0.295 328 V C -0.617 175.497 176.094 0.032 0.000 1.025 328 V CA -0.686 61.630 62.300 0.028 0.000 0.859 328 V CB 1.659 33.488 31.823 0.010 0.000 0.988 328 V HN 0.773 nan 8.190 nan 0.000 0.431 329 E N 3.780 124.004 120.200 0.040 0.000 2.191 329 E HA 0.461 4.783 4.350 -0.047 0.000 0.263 329 E C -1.092 175.526 176.600 0.030 0.000 0.881 329 E CA -0.567 55.859 56.400 0.043 0.000 0.757 329 E CB 2.327 32.059 29.700 0.053 0.000 1.147 329 E HN 0.636 nan 8.360 nan 0.000 0.414 330 Q N 1.630 121.441 119.800 0.018 0.000 2.293 330 Q HA 0.333 4.645 4.340 -0.047 0.000 0.261 330 Q C -0.598 175.395 176.000 -0.011 0.000 0.960 330 Q CA -0.586 55.209 55.803 -0.013 0.000 0.882 330 Q CB 1.875 30.587 28.738 -0.043 0.000 1.275 330 Q HN 0.505 nan 8.270 nan 0.000 0.445 331 T N -1.141 113.396 114.554 -0.029 0.000 2.829 331 T HA 0.881 5.203 4.350 -0.047 0.000 0.280 331 T C -0.640 173.964 174.700 -0.161 0.000 0.999 331 T CA -0.817 61.244 62.100 -0.065 0.000 0.983 331 T CB 1.799 70.696 68.868 0.048 0.000 0.968 331 T HN 0.613 nan 8.240 nan 0.000 0.446 332 A N 1.947 124.584 122.820 -0.304 0.000 2.606 332 A HA 0.930 5.222 4.320 -0.047 0.000 0.293 332 A C -0.370 176.984 177.584 -0.382 0.000 1.082 332 A CA -0.731 51.135 52.037 -0.285 0.000 0.685 332 A CB 1.552 20.414 19.000 -0.229 0.000 1.284 332 A HN 1.799 nan 8.150 nan 0.000 0.408 333 S N -0.104 115.447 115.700 -0.247 0.000 2.556 333 S HA 0.838 5.280 4.470 -0.047 0.000 0.271 333 S C -0.702 173.840 174.600 -0.096 0.000 1.135 333 S CA -0.281 57.796 58.200 -0.205 0.000 0.858 333 S CB 1.531 64.631 63.200 -0.167 0.000 1.114 333 S HN 2.222 nan 8.310 nan 0.000 0.468 334 M N 0.989 120.561 119.600 -0.046 0.000 2.569 334 M HA 0.871 5.323 4.480 -0.047 0.000 0.279 334 M C -1.853 174.510 176.300 0.104 0.000 1.253 334 M CA -0.943 54.390 55.300 0.056 0.000 0.867 334 M CB 1.434 34.094 32.600 0.100 0.000 1.727 334 M HN 0.789 nan 8.290 nan 0.000 0.467 335 V N 0.927 120.928 119.914 0.146 0.000 2.656 335 V HA 1.043 5.135 4.120 -0.047 0.000 0.307 335 V C -0.496 175.709 176.094 0.184 0.000 1.051 335 V CA 0.479 62.867 62.300 0.146 0.000 0.893 335 V CB 1.650 33.527 31.823 0.090 0.000 0.999 335 V HN 1.349 nan 8.190 nan 0.000 0.426 336 G N 4.354 113.272 108.800 0.197 0.000 2.687 336 G HA2 0.689 4.622 3.960 -0.047 0.000 0.291 336 G HA3 0.689 4.622 3.960 -0.047 0.000 0.291 336 G C -2.325 172.636 174.900 0.101 0.000 1.420 336 G CA -0.713 44.457 45.100 0.118 0.000 0.796 336 G HN 0.963 nan 8.290 nan 0.000 0.485 337 L N -0.170 121.057 121.223 0.008 0.000 2.431 337 L HA 0.827 5.139 4.340 -0.047 0.000 0.266 337 L C -0.346 176.562 176.870 0.064 0.000 0.978 337 L CA -0.750 54.136 54.840 0.076 0.000 0.822 337 L CB 2.204 44.294 42.059 0.052 0.000 1.310 337 L HN 0.668 nan 8.230 nan 0.000 0.409 338 R N 2.405 122.986 120.500 0.135 0.000 2.561 338 R HA 0.554 4.866 4.340 -0.047 0.000 0.297 338 R C -1.758 174.650 176.300 0.180 0.000 0.969 338 R CA -0.701 55.479 56.100 0.133 0.000 0.879 338 R CB 1.217 31.590 30.300 0.122 0.000 1.178 338 R HN 0.864 nan 8.270 nan 0.000 0.445 339 H N 2.978 122.098 119.070 0.082 0.000 2.924 339 H HA 0.333 4.862 4.556 -0.046 0.000 0.333 339 H C -1.250 174.166 175.328 0.146 0.000 0.979 339 H CA -0.671 55.438 56.048 0.101 0.000 1.326 339 H CB 1.091 30.903 29.762 0.083 0.000 1.600 339 H HN 0.438 nan 8.280 nan 0.000 0.520 340 K N 5.372 125.522 120.400 -0.417 0.000 2.172 340 K HA 0.310 4.602 4.320 -0.047 0.000 0.276 340 K C -0.834 175.538 176.600 -0.379 0.000 1.013 340 K CA -0.600 55.499 56.287 -0.313 0.000 0.913 340 K CB 1.170 33.531 32.500 -0.232 0.000 1.055 340 K HN 0.389 nan 8.250 nan 0.000 0.461 341 F N 0.000 119.829 119.950 -0.202 0.000 2.286 341 F HA 0.000 4.499 4.527 -0.046 0.000 0.279 341 F CA 0.000 57.957 58.000 -0.071 0.000 1.383 341 F CB 0.000 39.038 39.000 0.064 0.000 1.145 341 F HN 0.000 nan 8.300 nan 0.000 0.574