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 2owb_1_A DATA FIRST_RESID 37 DATA SEQUENCE AKEIPEVLVD PRSRRRYVRG RFLGKGGFAK CFEISDADTK EVFAGKIVPK DATA SEQUENCE SLLLKPHQRE KMSMEISIHR SLAHQHVVGF HGFFEDNDFV FVVLELCRRR DATA SEQUENCE SLLELHKRRK ALTEPEARYY LRQIVLGCQY LHRNRVIHRD LKLGNLFLNE DATA SEQUENCE DLEVKIGDFG LATKVEYDGE RKKVLCGTPN YIAPEVLSKK GHSFEVDVWS DATA SEQUENCE IGCIMYTLLV GKPPFETSCL KETYLRIKKN EYSIPKHINP VAASLIQKML DATA SEQUENCE QTDPTARPTI NELLNDEFFT SGYIPARLPI TCLTIPPRFS IAPS 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 37 A HA 0.000 nan 4.320 nan 0.000 0.244 37 A C 0.000 177.613 177.584 0.048 0.000 1.274 37 A CA 0.000 52.056 52.037 0.031 0.000 0.836 37 A CB 0.000 19.023 19.000 0.039 0.000 0.831 38 K N 1.587 122.023 120.400 0.059 0.000 5.946 38 K HA -0.103 4.217 4.320 -0.000 0.000 0.541 38 K C -0.787 175.960 176.600 0.245 0.000 1.298 38 K CA 1.172 57.517 56.287 0.097 0.000 1.487 38 K CB -1.259 31.227 32.500 -0.023 0.000 1.783 38 K HN 0.761 nan 8.250 nan 0.000 0.380 39 E N 2.605 122.943 120.200 0.230 0.000 2.283 39 E HA 0.352 4.702 4.350 -0.000 0.000 0.271 39 E C 0.408 177.138 176.600 0.218 0.000 1.031 39 E CA -0.908 55.615 56.400 0.205 0.000 0.868 39 E CB 0.948 30.706 29.700 0.097 0.000 1.094 39 E HN 0.335 nan 8.360 nan 0.000 0.401 40 I N 3.183 123.728 120.570 -0.041 0.000 2.588 40 I HA 0.096 4.266 4.170 -0.000 0.000 0.283 40 I C -1.975 174.024 176.117 -0.196 0.000 1.119 40 I CA -1.860 59.186 61.300 -0.423 0.000 1.419 40 I CB 0.125 37.783 38.000 -0.571 0.000 1.394 40 I HN 0.210 nan 8.210 nan 0.000 0.562 41 P HA 0.065 nan 4.420 nan 0.000 0.268 41 P C 0.071 177.286 177.300 -0.142 0.000 1.205 41 P CA -0.130 62.927 63.100 -0.071 0.000 0.771 41 P CB 0.552 32.241 31.700 -0.017 0.000 0.858 42 E N 0.160 120.301 120.200 -0.097 0.000 2.204 42 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 42 E C -0.059 176.486 176.600 -0.092 0.000 0.989 42 E CA 0.769 57.109 56.400 -0.100 0.000 0.824 42 E CB 0.176 29.842 29.700 -0.057 0.000 0.756 42 E HN 0.184 nan 8.360 nan 0.000 0.477 43 V N 2.059 121.923 119.914 -0.083 0.000 2.483 43 V HA 0.235 4.355 4.120 -0.000 0.000 0.297 43 V C -0.565 175.466 176.094 -0.105 0.000 1.027 43 V CA -0.586 61.670 62.300 -0.074 0.000 0.855 43 V CB 1.683 33.472 31.823 -0.057 0.000 0.995 43 V HN 0.079 nan 8.190 nan 0.000 0.424 44 L N 5.835 126.992 121.223 -0.110 0.000 2.255 44 L HA 0.630 4.970 4.340 -0.000 0.000 0.289 44 L C -0.100 176.742 176.870 -0.047 0.000 1.046 44 L CA -0.626 54.102 54.840 -0.187 0.000 0.816 44 L CB 1.385 43.254 42.059 -0.315 0.000 1.197 44 L HN 0.550 nan 8.230 nan 0.000 0.427 45 V N 1.079 120.931 119.914 -0.104 0.000 2.398 45 V HA 0.426 4.546 4.120 -0.000 0.000 0.286 45 V C -0.630 175.212 176.094 -0.419 0.000 1.026 45 V CA -0.353 61.813 62.300 -0.223 0.000 0.868 45 V CB 1.825 33.563 31.823 -0.141 0.000 0.982 45 V HN 0.705 nan 8.190 nan 0.000 0.443 46 D N 7.824 127.757 120.400 -0.779 0.000 2.359 46 D HA 0.484 5.124 4.640 -0.000 0.000 0.230 46 D C -1.501 174.578 176.300 -0.370 0.000 1.118 46 D CA -2.283 51.186 54.000 -0.885 0.000 0.844 46 D CB 2.154 42.257 40.800 -1.162 0.000 1.059 46 D HN 0.470 nan 8.370 nan 0.000 0.493 47 P HA -0.034 nan 4.420 nan 0.000 0.225 47 P C 1.323 178.562 177.300 -0.101 0.000 1.156 47 P CA 0.447 63.480 63.100 -0.113 0.000 0.787 47 P CB 0.675 32.349 31.700 -0.044 0.000 0.802 48 R N 0.637 121.072 120.500 -0.109 0.000 2.062 48 R HA -0.015 4.325 4.340 -0.000 0.000 0.226 48 R C 2.444 178.687 176.300 -0.094 0.000 1.125 48 R CA 1.846 57.895 56.100 -0.084 0.000 0.966 48 R CB -0.265 29.990 30.300 -0.075 0.000 0.861 48 R HN 0.219 nan 8.270 nan 0.000 0.433 49 S N -0.358 115.262 115.700 -0.133 0.000 2.528 49 S HA 0.064 4.534 4.470 -0.000 0.000 0.219 49 S C 0.535 175.050 174.600 -0.141 0.000 0.985 49 S CA -0.129 57.998 58.200 -0.121 0.000 0.914 49 S CB 0.115 63.240 63.200 -0.124 0.000 0.776 49 S HN 0.286 nan 8.310 nan 0.000 0.526 50 R N 0.608 121.008 120.500 -0.166 0.000 3.516 50 R HA -0.130 4.210 4.340 -0.000 0.000 0.271 50 R C -0.714 175.458 176.300 -0.215 0.000 1.098 50 R CA 0.576 56.575 56.100 -0.168 0.000 0.732 50 R CB -1.700 28.530 30.300 -0.117 0.000 1.152 50 R HN 0.559 nan 8.270 nan 0.000 0.455 51 R N 0.450 120.771 120.500 -0.299 0.000 2.540 51 R HA 0.474 4.814 4.340 -0.000 0.000 0.287 51 R C 0.022 176.001 176.300 -0.536 0.000 0.980 51 R CA -0.743 55.106 56.100 -0.418 0.000 0.966 51 R CB 1.395 31.421 30.300 -0.456 0.000 1.106 51 R HN 0.074 nan 8.270 nan 0.000 0.480 52 R N 2.003 122.153 120.500 -0.583 0.000 2.670 52 R HA 0.375 4.715 4.340 -0.000 0.000 0.289 52 R C -1.288 174.661 176.300 -0.585 0.000 0.965 52 R CA -0.853 54.974 56.100 -0.454 0.000 0.899 52 R CB 1.782 31.932 30.300 -0.251 0.000 1.173 52 R HN 0.515 nan 8.270 nan 0.000 0.456 53 Y N 0.470 120.718 120.300 -0.087 0.000 2.327 53 Y HA 0.218 4.768 4.550 -0.000 0.000 0.325 53 Y C -0.046 175.825 175.900 -0.048 0.000 0.999 53 Y CA -0.919 57.162 58.100 -0.032 0.000 1.195 53 Y CB 1.830 40.292 38.460 0.003 0.000 1.132 53 Y HN 0.218 nan 8.280 nan 0.000 0.455 54 V N 4.325 124.295 119.914 0.093 0.000 2.479 54 V HA 0.131 4.251 4.120 -0.000 0.000 0.281 54 V C 0.552 176.678 176.094 0.052 0.000 1.031 54 V CA -0.468 61.856 62.300 0.040 0.000 1.038 54 V CB 0.633 32.471 31.823 0.026 0.000 0.981 54 V HN 0.661 nan 8.190 nan 0.000 0.478 55 R N 3.960 124.451 120.500 -0.014 0.000 2.345 55 R HA 0.353 4.693 4.340 -0.000 0.000 0.331 55 R C 0.783 177.101 176.300 0.029 0.000 1.067 55 R CA 0.320 56.390 56.100 -0.051 0.000 0.962 55 R CB 0.118 30.266 30.300 -0.253 0.000 0.987 55 R HN 0.927 nan 8.270 nan 0.000 0.451 56 G N 3.310 112.179 108.800 0.116 0.000 2.829 56 G HA2 0.157 4.117 3.960 -0.000 0.000 0.173 56 G HA3 0.157 4.117 3.960 -0.000 0.000 0.173 56 G C -0.513 174.545 174.900 0.264 0.000 1.476 56 G CA -0.679 44.511 45.100 0.150 0.000 1.072 56 G HN 0.553 nan 8.290 nan 0.000 0.577 57 R N -0.636 119.992 120.500 0.215 0.000 2.590 57 R HA 0.127 4.467 4.340 -0.000 0.000 0.274 57 R C -0.591 175.865 176.300 0.260 0.000 1.061 57 R CA -0.296 55.936 56.100 0.220 0.000 1.081 57 R CB 0.527 30.899 30.300 0.119 0.000 0.984 57 R HN 0.316 nan 8.270 nan 0.000 0.448 58 F N 3.063 123.043 119.950 0.050 0.000 2.495 58 F HA 0.047 4.574 4.527 0.000 0.000 0.365 58 F C 0.613 176.290 175.800 -0.204 0.000 1.090 58 F CA 0.041 57.870 58.000 -0.284 0.000 1.235 58 F CB 0.493 39.339 39.000 -0.257 0.000 1.119 58 F HN 0.399 nan 8.300 nan 0.000 0.562 59 L N 4.187 124.787 121.223 -1.039 0.000 2.467 59 L HA 0.480 4.820 4.340 -0.000 0.000 0.213 59 L C 0.997 177.343 176.870 -0.873 0.000 1.053 59 L CA 0.450 54.874 54.840 -0.693 0.000 0.847 59 L CB -0.114 41.709 42.059 -0.393 0.000 1.075 59 L HN 0.852 nan 8.230 nan 0.000 0.479 60 G N 0.030 107.959 108.800 -1.453 0.000 2.341 60 G HA2 0.145 4.105 3.960 -0.000 0.000 0.293 60 G HA3 0.145 4.105 3.960 -0.000 0.000 0.293 60 G C -2.031 172.637 174.900 -0.387 0.000 1.298 60 G CA -0.706 43.900 45.100 -0.823 0.000 0.868 60 G HN -0.134 nan 8.290 nan 0.000 0.540 61 K N -1.015 119.368 120.400 -0.028 0.000 2.328 61 K HA 0.764 5.084 4.320 -0.000 0.000 0.246 61 K C -0.318 176.316 176.600 0.057 0.000 0.955 61 K CA -0.235 56.108 56.287 0.093 0.000 0.817 61 K CB 2.161 34.772 32.500 0.185 0.000 1.208 61 K HN 1.519 nan 8.250 nan 0.000 0.432 62 G N 1.386 110.228 108.800 0.069 0.000 2.152 62 G HA2 0.485 4.445 3.960 -0.000 0.000 0.290 62 G HA3 0.485 4.445 3.960 -0.000 0.000 0.290 62 G C -0.002 174.913 174.900 0.025 0.000 1.307 62 G CA 0.027 45.154 45.100 0.045 0.000 1.289 62 G HN 0.960 nan 8.290 nan 0.000 0.612 63 G N 1.761 110.552 108.800 -0.015 0.000 2.556 63 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.283 63 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.283 63 G C 0.844 175.775 174.900 0.052 0.000 1.177 63 G CA 0.798 45.829 45.100 -0.116 0.000 0.978 63 G HN 0.965 nan 8.290 nan 0.000 0.554 64 F N 2.532 122.510 119.950 0.046 0.000 2.661 64 F HA 0.575 5.102 4.527 0.000 0.000 0.298 64 F C 1.960 177.808 175.800 0.081 0.000 1.137 64 F CA 0.411 58.443 58.000 0.053 0.000 1.454 64 F CB -0.815 38.206 39.000 0.034 0.000 1.103 64 F HN 0.706 nan 8.300 nan 0.000 0.577 65 A N 0.254 123.214 122.820 0.233 0.000 2.294 65 A HA 0.629 4.949 4.320 -0.000 0.000 0.330 65 A C 0.091 177.787 177.584 0.188 0.000 1.133 65 A CA -0.585 51.570 52.037 0.196 0.000 0.836 65 A CB 0.892 19.975 19.000 0.139 0.000 1.190 65 A HN 0.159 nan 8.150 nan 0.000 0.492 66 K N -0.328 120.204 120.400 0.219 0.000 2.267 66 K HA 0.558 4.878 4.320 -0.000 0.000 0.246 66 K C -1.409 175.269 176.600 0.130 0.000 0.954 66 K CA -0.458 55.963 56.287 0.223 0.000 0.824 66 K CB 2.065 34.806 32.500 0.401 0.000 1.167 66 K HN 0.643 nan 8.250 nan 0.000 0.431 67 C N 2.813 122.039 119.300 -0.124 0.000 2.379 67 C HA 0.690 5.150 4.460 -0.000 0.000 0.323 67 C C -1.421 173.336 174.990 -0.388 0.000 1.262 67 C CA -0.614 58.307 59.018 -0.160 0.000 1.581 67 C CB -0.593 27.022 27.740 -0.208 0.000 2.221 67 C HN 0.688 nan 8.230 nan 0.000 0.497 68 F N 2.846 122.788 119.950 -0.013 0.000 2.565 68 F HA 0.417 4.944 4.527 -0.000 0.000 0.313 68 F C 0.323 176.128 175.800 0.009 0.000 1.091 68 F CA -0.615 57.400 58.000 0.025 0.000 0.915 68 F CB 1.332 40.383 39.000 0.084 0.000 1.208 68 F HN 0.517 nan 8.300 nan 0.000 0.453 69 E N 3.952 124.267 120.200 0.193 0.000 2.366 69 E HA 0.291 4.641 4.350 -0.000 0.000 0.266 69 E C -0.644 176.068 176.600 0.186 0.000 1.015 69 E CA 0.053 56.540 56.400 0.145 0.000 0.906 69 E CB 0.827 30.586 29.700 0.099 0.000 0.979 69 E HN 0.501 nan 8.360 nan 0.000 0.443 70 I N -0.785 119.890 120.570 0.175 0.000 2.647 70 I HA 0.521 4.691 4.170 -0.000 0.000 0.295 70 I C -0.576 175.704 176.117 0.272 0.000 1.078 70 I CA -0.908 60.507 61.300 0.193 0.000 1.048 70 I CB 2.303 40.386 38.000 0.138 0.000 1.239 70 I HN 0.293 nan 8.210 nan 0.000 0.421 71 S N 2.619 118.479 115.700 0.266 0.000 2.605 71 S HA 0.323 4.793 4.470 -0.000 0.000 0.308 71 S C -0.615 174.142 174.600 0.262 0.000 1.113 71 S CA -0.768 57.578 58.200 0.242 0.000 1.049 71 S CB 1.466 64.729 63.200 0.104 0.000 1.001 71 S HN 0.780 nan 8.310 nan 0.000 0.480 72 D N 2.141 122.732 120.400 0.318 0.000 2.525 72 D HA 0.112 4.752 4.640 -0.000 0.000 0.235 72 D C 1.269 177.540 176.300 -0.048 0.000 1.137 72 D CA 0.400 54.412 54.000 0.020 0.000 0.868 72 D CB 1.307 42.176 40.800 0.115 0.000 1.180 72 D HN 0.699 nan 8.370 nan 0.000 0.465 73 A N 4.349 127.082 122.820 -0.146 0.000 1.930 73 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 73 A C 1.717 179.256 177.584 -0.075 0.000 1.176 73 A CA 1.029 53.008 52.037 -0.097 0.000 0.632 73 A CB 0.092 19.017 19.000 -0.124 0.000 0.819 73 A HN 0.659 nan 8.150 nan 0.000 0.445 74 D N -0.670 119.677 120.400 -0.090 0.000 2.202 74 D HA -0.083 4.557 4.640 -0.000 0.000 0.214 74 D C 2.161 178.437 176.300 -0.040 0.000 0.967 74 D CA 2.022 55.984 54.000 -0.064 0.000 0.871 74 D CB -0.334 40.422 40.800 -0.074 0.000 1.020 74 D HN 0.586 nan 8.370 nan 0.000 0.474 75 T N -1.377 113.159 114.554 -0.030 0.000 3.067 75 T HA 0.003 4.353 4.350 -0.000 0.000 0.257 75 T C 1.008 175.701 174.700 -0.012 0.000 1.105 75 T CA 0.241 62.334 62.100 -0.012 0.000 1.104 75 T CB 0.293 69.167 68.868 0.010 0.000 0.925 75 T HN -0.122 nan 8.240 nan 0.000 0.498 76 K N 0.362 120.759 120.400 -0.006 0.000 3.472 76 K HA -0.171 4.149 4.320 -0.000 0.000 0.315 76 K C 0.044 176.628 176.600 -0.027 0.000 1.320 76 K CA 0.976 57.258 56.287 -0.007 0.000 0.962 76 K CB -2.055 30.435 32.500 -0.017 0.000 1.251 76 K HN 0.815 nan 8.250 nan 0.000 0.443 77 E N 0.968 121.145 120.200 -0.039 0.000 2.383 77 E HA 0.247 4.597 4.350 -0.000 0.000 0.264 77 E C -0.446 175.980 176.600 -0.290 0.000 1.050 77 E CA -0.302 55.981 56.400 -0.194 0.000 0.896 77 E CB 0.791 30.341 29.700 -0.251 0.000 0.982 77 E HN 0.045 nan 8.360 nan 0.000 0.424 78 V N 4.761 124.406 119.914 -0.448 0.000 2.513 78 V HA 0.465 4.585 4.120 -0.000 0.000 0.299 78 V C -0.568 175.175 176.094 -0.584 0.000 1.035 78 V CA -0.550 61.563 62.300 -0.312 0.000 0.889 78 V CB 0.819 32.565 31.823 -0.128 0.000 0.988 78 V HN 0.532 nan 8.190 nan 0.000 0.440 79 F N 0.988 120.952 119.950 0.023 0.000 2.640 79 F HA 0.788 5.315 4.527 0.000 0.000 0.324 79 F C 0.393 176.186 175.800 -0.011 0.000 1.077 79 F CA -1.043 56.957 58.000 0.000 0.000 0.965 79 F CB 1.725 40.705 39.000 -0.034 0.000 1.351 79 F HN 0.521 nan 8.300 nan 0.000 0.487 80 A N 0.835 123.760 122.820 0.175 0.000 2.310 80 A HA 0.583 4.903 4.320 -0.000 0.000 0.300 80 A C 0.170 177.779 177.584 0.042 0.000 1.269 80 A CA -0.224 51.851 52.037 0.064 0.000 0.909 80 A CB -0.587 18.398 19.000 -0.026 0.000 1.144 80 A HN 0.911 nan 8.150 nan 0.000 0.540 81 G N 2.043 110.880 108.800 0.062 0.000 2.338 81 G HA2 0.437 4.397 3.960 -0.000 0.000 0.295 81 G HA3 0.437 4.397 3.960 -0.000 0.000 0.295 81 G C -0.047 174.903 174.900 0.084 0.000 1.132 81 G CA -0.489 44.630 45.100 0.032 0.000 0.922 81 G HN 0.792 nan 8.290 nan 0.000 0.427 82 K N 3.502 123.919 120.400 0.028 0.000 2.262 82 K HA 0.468 4.788 4.320 -0.000 0.000 0.282 82 K C -0.451 176.201 176.600 0.086 0.000 1.066 82 K CA -0.512 55.812 56.287 0.061 0.000 0.901 82 K CB 0.453 32.971 32.500 0.029 0.000 1.089 82 K HN 0.384 nan 8.250 nan 0.000 0.476 83 I N 5.514 126.175 120.570 0.151 0.000 2.418 83 I HA 0.243 4.413 4.170 -0.000 0.000 0.287 83 I C -0.776 175.440 176.117 0.166 0.000 1.008 83 I CA -1.265 60.114 61.300 0.132 0.000 1.104 83 I CB 1.828 39.931 38.000 0.172 0.000 1.264 83 I HN 0.361 nan 8.210 nan 0.000 0.438 84 V N 6.892 126.885 119.914 0.131 0.000 2.540 84 V HA 0.659 4.779 4.120 -0.000 0.000 0.302 84 V C -2.682 173.518 176.094 0.176 0.000 1.035 84 V CA -2.251 60.157 62.300 0.179 0.000 0.873 84 V CB 2.138 34.054 31.823 0.156 0.000 0.992 84 V HN 0.444 nan 8.190 nan 0.000 0.428 85 P HA 0.319 nan 4.420 nan 0.000 0.271 85 P C 0.109 177.293 177.300 -0.193 0.000 1.220 85 P CA -0.111 62.928 63.100 -0.103 0.000 0.768 85 P CB 0.548 32.205 31.700 -0.071 0.000 0.848 86 K N 1.209 121.430 120.400 -0.298 0.000 2.362 86 K HA -0.073 4.247 4.320 -0.000 0.000 0.200 86 K C 1.683 178.163 176.600 -0.200 0.000 1.046 86 K CA 1.340 57.500 56.287 -0.211 0.000 0.952 86 K CB -0.223 32.156 32.500 -0.202 0.000 0.753 86 K HN 0.527 nan 8.250 nan 0.000 0.466 87 S N 0.686 116.246 115.700 -0.233 0.000 2.474 87 S HA -0.050 4.420 4.470 -0.000 0.000 0.235 87 S C 1.545 176.019 174.600 -0.210 0.000 0.997 87 S CA 0.674 58.759 58.200 -0.192 0.000 0.949 87 S CB -0.228 62.865 63.200 -0.178 0.000 0.766 87 S HN 0.231 nan 8.310 nan 0.000 0.517 88 L N 0.086 121.144 121.223 -0.276 0.000 2.700 88 L HA 0.406 4.746 4.340 -0.000 0.000 0.234 88 L C 0.209 176.820 176.870 -0.432 0.000 1.156 88 L CA -0.067 54.492 54.840 -0.469 0.000 0.946 88 L CB 0.198 41.806 42.059 -0.752 0.000 1.216 88 L HN 0.225 nan 8.230 nan 0.000 0.493 89 L N -0.164 120.925 121.223 -0.223 0.000 3.288 89 L HA 0.249 4.589 4.340 -0.000 0.000 0.293 89 L C 1.175 177.996 176.870 -0.082 0.000 1.294 89 L CA 0.500 55.271 54.840 -0.115 0.000 1.006 89 L CB 0.511 42.528 42.059 -0.070 0.000 1.407 89 L HN 0.151 nan 8.230 nan 0.000 0.592 90 L N -0.867 120.299 121.223 -0.094 0.000 2.291 90 L HA -0.029 4.311 4.340 -0.000 0.000 0.214 90 L C 0.719 177.572 176.870 -0.029 0.000 1.120 90 L CA 0.767 55.569 54.840 -0.063 0.000 0.799 90 L CB -0.179 41.838 42.059 -0.070 0.000 0.925 90 L HN 0.209 nan 8.230 nan 0.000 0.446 91 K N 0.176 120.568 120.400 -0.014 0.000 2.201 91 K HA 0.191 4.511 4.320 -0.000 0.000 0.278 91 K C -1.670 174.955 176.600 0.041 0.000 1.027 91 K CA -1.782 54.519 56.287 0.023 0.000 0.909 91 K CB 1.274 33.803 32.500 0.049 0.000 1.062 91 K HN -0.292 nan 8.250 nan 0.000 0.465 92 P HA -0.233 nan 4.420 nan 0.000 0.217 92 P C 0.912 178.268 177.300 0.094 0.000 1.151 92 P CA 1.408 64.542 63.100 0.055 0.000 0.849 92 P CB 0.144 31.875 31.700 0.051 0.000 0.787 93 H N -0.024 119.054 119.070 0.013 0.000 2.357 93 H HA -0.084 4.472 4.556 -0.000 0.000 0.301 93 H C 1.894 177.243 175.328 0.035 0.000 1.082 93 H CA 1.781 57.841 56.048 0.019 0.000 1.342 93 H CB -0.544 29.230 29.762 0.019 0.000 1.389 93 H HN 0.144 nan 8.280 nan 0.000 0.511 94 Q N -0.310 119.474 119.800 -0.026 0.000 2.167 94 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 94 Q C 2.452 178.441 176.000 -0.019 0.000 0.970 94 Q CA 1.152 56.937 55.803 -0.030 0.000 0.855 94 Q CB 0.050 28.843 28.738 0.092 0.000 0.911 94 Q HN 0.363 nan 8.270 nan 0.000 0.438 95 R N 0.706 121.202 120.500 -0.007 0.000 2.092 95 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 95 R C 1.866 178.154 176.300 -0.021 0.000 1.119 95 R CA 1.297 57.393 56.100 -0.006 0.000 0.970 95 R CB 0.111 30.412 30.300 0.002 0.000 0.864 95 R HN 0.286 nan 8.270 nan 0.000 0.440 96 E N -0.075 120.109 120.200 -0.028 0.000 2.152 96 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 96 E C 1.738 178.300 176.600 -0.063 0.000 0.983 96 E CA 0.923 57.306 56.400 -0.027 0.000 0.818 96 E CB 0.195 29.905 29.700 0.016 0.000 0.758 96 E HN 0.217 nan 8.360 nan 0.000 0.467 97 K N 0.233 120.561 120.400 -0.120 0.000 2.057 97 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 97 K C 2.163 178.724 176.600 -0.065 0.000 1.050 97 K CA 1.288 57.502 56.287 -0.120 0.000 0.935 97 K CB -0.115 32.276 32.500 -0.182 0.000 0.715 97 K HN 0.073 nan 8.250 nan 0.000 0.439 98 M N 0.971 120.546 119.600 -0.042 0.000 2.086 98 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 98 M C 1.941 178.207 176.300 -0.057 0.000 1.067 98 M CA 1.730 57.017 55.300 -0.022 0.000 1.116 98 M CB -0.055 32.547 32.600 0.003 0.000 1.348 98 M HN -0.092 nan 8.290 nan 0.000 0.407 99 S N 0.165 115.825 115.700 -0.066 0.000 2.368 99 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 99 S C 1.811 176.349 174.600 -0.104 0.000 1.030 99 S CA 1.804 59.946 58.200 -0.097 0.000 0.999 99 S CB -0.508 62.657 63.200 -0.059 0.000 0.844 99 S HN 0.633 nan 8.310 nan 0.000 0.459 100 M N 1.939 121.496 119.600 -0.072 0.000 2.175 100 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 100 M C 1.915 178.177 176.300 -0.063 0.000 1.063 100 M CA 1.568 56.829 55.300 -0.065 0.000 1.119 100 M CB -0.403 32.169 32.600 -0.048 0.000 1.377 100 M HN 0.328 nan 8.290 nan 0.000 0.415 101 E N 0.099 120.277 120.200 -0.038 0.000 2.058 101 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 101 E C 1.913 178.505 176.600 -0.014 0.000 0.997 101 E CA 1.955 58.367 56.400 0.020 0.000 0.801 101 E CB -0.328 29.412 29.700 0.066 0.000 0.746 101 E HN 0.674 nan 8.360 nan 0.000 0.450 102 I N 0.512 121.021 120.570 -0.102 0.000 2.252 102 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 102 I C 2.749 178.642 176.117 -0.374 0.000 1.102 102 I CA 1.086 62.237 61.300 -0.247 0.000 1.385 102 I CB -0.347 37.391 38.000 -0.437 0.000 1.064 102 I HN 0.160 nan 8.210 nan 0.000 0.414 103 S N 0.955 116.500 115.700 -0.258 0.000 2.370 103 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 103 S C 2.009 176.481 174.600 -0.212 0.000 1.033 103 S CA 1.448 59.522 58.200 -0.211 0.000 1.011 103 S CB -0.271 62.852 63.200 -0.129 0.000 0.852 103 S HN 0.319 nan 8.310 nan 0.000 0.457 104 I N -0.011 120.447 120.570 -0.187 0.000 2.235 104 I HA -0.078 4.092 4.170 -0.000 0.000 0.241 104 I C 2.443 178.370 176.117 -0.316 0.000 1.085 104 I CA 1.507 62.689 61.300 -0.197 0.000 1.378 104 I CB -0.501 37.424 38.000 -0.125 0.000 1.076 104 I HN 0.425 nan 8.210 nan 0.000 0.415 105 H N 1.501 120.278 119.070 -0.488 0.000 2.387 105 H HA -0.186 4.370 4.556 -0.000 0.000 0.299 105 H C 2.452 177.354 175.328 -0.710 0.000 1.090 105 H CA 1.424 57.106 56.048 -0.609 0.000 1.332 105 H CB 0.155 29.756 29.762 -0.267 0.000 1.386 105 H HN 0.207 nan 8.280 nan 0.000 0.516 106 R N 0.434 120.337 120.500 -0.995 0.000 2.148 106 R HA -0.074 4.266 4.340 -0.000 0.000 0.227 106 R C 2.038 178.130 176.300 -0.346 0.000 1.103 106 R CA 1.501 56.943 56.100 -1.096 0.000 0.983 106 R CB -0.428 29.260 30.300 -1.020 0.000 0.874 106 R HN 0.279 nan 8.270 nan 0.000 0.451 107 S N 0.418 115.971 115.700 -0.246 0.000 2.607 107 S HA 0.150 4.620 4.470 -0.000 0.000 0.224 107 S C 0.714 175.311 174.600 -0.005 0.000 0.969 107 S CA -0.343 57.798 58.200 -0.098 0.000 0.927 107 S CB -0.176 62.965 63.200 -0.097 0.000 0.772 107 S HN 0.231 nan 8.310 nan 0.000 0.533 108 L N 1.455 122.683 121.223 0.009 0.000 2.325 108 L HA 0.807 5.147 4.340 -0.000 0.000 0.278 108 L C -0.244 176.735 176.870 0.181 0.000 1.023 108 L CA -0.793 54.157 54.840 0.184 0.000 0.811 108 L CB 1.836 43.955 42.059 0.100 0.000 1.249 108 L HN 0.173 nan 8.230 nan 0.000 0.431 109 A N 2.411 125.342 122.820 0.185 0.000 2.667 109 A HA 0.560 4.880 4.320 -0.000 0.000 0.291 109 A C -1.410 176.028 177.584 -0.243 0.000 1.123 109 A CA -0.386 51.661 52.037 0.017 0.000 0.832 109 A CB 0.411 19.442 19.000 0.052 0.000 1.396 109 A HN 0.764 nan 8.150 nan 0.000 0.401 110 H N 1.097 119.936 119.070 -0.385 0.000 3.012 110 H HA 0.316 4.872 4.556 -0.000 0.000 0.367 110 H C 0.490 175.664 175.328 -0.257 0.000 1.211 110 H CA -0.106 55.629 56.048 -0.521 0.000 1.139 110 H CB 2.052 31.225 29.762 -0.982 0.000 1.838 110 H HN 0.697 nan 8.280 nan 0.000 0.550 111 Q N 1.143 120.684 119.800 -0.432 0.000 2.181 111 Q HA -0.138 4.202 4.340 -0.000 0.000 0.205 111 Q C 0.001 175.885 176.000 -0.193 0.000 0.980 111 Q CA 1.507 57.104 55.803 -0.343 0.000 0.862 111 Q CB 0.198 28.563 28.738 -0.621 0.000 0.905 111 Q HN 0.511 nan 8.270 nan 0.000 0.429 112 H N -0.891 118.398 119.070 0.366 0.000 2.469 112 H HA 0.319 4.875 4.556 -0.000 0.000 0.286 112 H C -0.964 174.467 175.328 0.172 0.000 1.106 112 H CA -0.068 56.102 56.048 0.204 0.000 1.055 112 H CB 0.414 30.252 29.762 0.126 0.000 1.618 112 H HN -0.047 nan 8.280 nan 0.000 0.559 113 V N 1.153 121.234 119.914 0.278 0.000 2.656 113 V HA 0.144 4.264 4.120 -0.000 0.000 0.307 113 V C 0.476 176.757 176.094 0.311 0.000 1.051 113 V CA -1.036 61.449 62.300 0.309 0.000 0.893 113 V CB 2.979 34.986 31.823 0.307 0.000 0.999 113 V HN -0.054 nan 8.190 nan 0.000 0.426 114 V N 3.969 124.121 119.914 0.397 0.000 2.539 114 V HA 0.130 4.250 4.120 -0.000 0.000 0.300 114 V C 1.346 177.661 176.094 0.369 0.000 1.019 114 V CA 0.737 63.260 62.300 0.372 0.000 1.160 114 V CB 0.483 32.555 31.823 0.416 0.000 0.901 114 V HN 1.065 nan 8.190 nan 0.000 0.481 115 G N 4.551 113.449 108.800 0.164 0.000 2.380 115 G HA2 0.206 4.166 3.960 -0.000 0.000 0.242 115 G HA3 0.206 4.166 3.960 -0.000 0.000 0.242 115 G C -0.738 174.017 174.900 -0.243 0.000 1.298 115 G CA -0.218 44.846 45.100 -0.060 0.000 0.878 115 G HN 0.623 nan 8.290 nan 0.000 0.542 116 F N 3.092 122.808 119.950 -0.390 0.000 2.361 116 F HA 0.378 4.905 4.527 -0.000 0.000 0.364 116 F C 0.912 176.488 175.800 -0.373 0.000 1.120 116 F CA -0.856 56.906 58.000 -0.397 0.000 1.102 116 F CB 1.057 39.881 39.000 -0.292 0.000 1.183 116 F HN 0.561 nan 8.300 nan 0.000 0.476 117 H N 3.958 122.879 119.070 -0.249 0.000 2.652 117 H HA 0.440 4.996 4.556 -0.000 0.000 0.274 117 H C 0.832 176.031 175.328 -0.215 0.000 1.021 117 H CA 0.543 56.495 56.048 -0.160 0.000 1.187 117 H CB 0.549 30.166 29.762 -0.241 0.000 1.505 117 H HN 0.749 nan 8.280 nan 0.000 0.530 118 G N 0.754 109.359 108.800 -0.326 0.000 2.361 118 G HA2 0.252 4.212 3.960 -0.000 0.000 0.305 118 G HA3 0.252 4.212 3.960 -0.000 0.000 0.305 118 G C -1.786 173.068 174.900 -0.076 0.000 1.367 118 G CA -0.646 44.428 45.100 -0.044 0.000 0.951 118 G HN 0.201 nan 8.290 nan 0.000 0.615 119 F N -0.774 119.242 119.950 0.110 0.000 2.693 119 F HA 0.906 5.433 4.527 -0.000 0.000 0.309 119 F C -0.983 175.027 175.800 0.350 0.000 1.129 119 F CA -1.434 56.628 58.000 0.104 0.000 0.948 119 F CB 1.426 40.517 39.000 0.151 0.000 1.315 119 F HN 1.315 nan 8.300 nan 0.000 0.447 120 F N -0.408 119.582 119.950 0.067 0.000 3.052 120 F HA 0.794 5.321 4.527 -0.000 0.000 0.323 120 F C -1.838 174.150 175.800 0.313 0.000 1.178 120 F CA -1.008 57.002 58.000 0.016 0.000 0.892 120 F CB 1.574 40.581 39.000 0.012 0.000 1.416 120 F HN 0.832 nan 8.300 nan 0.000 0.488 121 E N -0.039 120.426 120.200 0.441 0.000 2.390 121 E HA 0.492 4.842 4.350 -0.000 0.000 0.280 121 E C -2.324 174.502 176.600 0.377 0.000 0.992 121 E CA -0.955 55.610 56.400 0.275 0.000 0.790 121 E CB 2.823 32.606 29.700 0.138 0.000 1.248 121 E HN 0.661 nan 8.360 nan 0.000 0.447 122 D N 0.675 121.278 120.400 0.339 0.000 2.666 122 D HA 0.197 4.837 4.640 -0.000 0.000 0.252 122 D C 0.147 176.524 176.300 0.128 0.000 1.143 122 D CA -0.765 53.401 54.000 0.277 0.000 1.096 122 D CB 0.061 41.088 40.800 0.379 0.000 1.260 122 D HN 0.506 nan 8.370 nan 0.000 0.633 123 N N -1.000 117.758 118.700 0.096 0.000 2.453 123 N HA -0.037 4.703 4.740 -0.000 0.000 0.183 123 N C 0.170 175.643 175.510 -0.061 0.000 1.041 123 N CA 0.797 53.860 53.050 0.021 0.000 0.900 123 N CB 0.144 38.645 38.487 0.023 0.000 0.961 123 N HN 0.348 nan 8.380 nan 0.000 0.443 124 D N -1.128 119.217 120.400 -0.092 0.000 2.454 124 D HA 0.128 4.768 4.640 -0.000 0.000 0.214 124 D C -0.328 175.515 176.300 -0.761 0.000 1.088 124 D CA 0.457 54.222 54.000 -0.391 0.000 0.855 124 D CB 0.771 41.340 40.800 -0.384 0.000 1.025 124 D HN 0.083 nan 8.370 nan 0.000 0.502 125 F N 0.273 120.102 119.950 -0.202 0.000 2.613 125 F HA 0.344 4.871 4.527 0.000 0.000 0.310 125 F C -0.408 174.977 175.800 -0.692 0.000 1.085 125 F CA -1.164 56.555 58.000 -0.468 0.000 0.945 125 F CB 2.081 40.674 39.000 -0.678 0.000 1.298 125 F HN -0.439 nan 8.300 nan 0.000 0.455 126 V N 2.535 122.203 119.914 -0.409 0.000 2.398 126 V HA 0.432 4.552 4.120 -0.000 0.000 0.286 126 V C -0.895 174.850 176.094 -0.582 0.000 1.026 126 V CA -0.790 61.271 62.300 -0.398 0.000 0.868 126 V CB 1.255 33.007 31.823 -0.118 0.000 0.982 126 V HN 0.489 nan 8.190 nan 0.000 0.443 127 F N 3.614 123.426 119.950 -0.229 0.000 2.467 127 F HA 0.697 5.224 4.527 -0.000 0.000 0.336 127 F C -0.095 175.447 175.800 -0.430 0.000 1.123 127 F CA -1.005 56.717 58.000 -0.463 0.000 0.964 127 F CB 1.844 40.239 39.000 -1.008 0.000 1.136 127 F HN 0.156 nan 8.300 nan 0.000 0.447 128 V N 3.910 123.749 119.914 -0.125 0.000 2.487 128 V HA 0.434 4.554 4.120 -0.000 0.000 0.298 128 V C -0.467 175.452 176.094 -0.292 0.000 1.028 128 V CA -0.934 61.253 62.300 -0.189 0.000 0.860 128 V CB 1.841 33.590 31.823 -0.123 0.000 0.991 128 V HN 0.514 nan 8.190 nan 0.000 0.427 129 V N 6.694 126.349 119.914 -0.431 0.000 2.348 129 V HA 0.488 4.608 4.120 -0.000 0.000 0.270 129 V C -0.062 175.792 176.094 -0.399 0.000 1.037 129 V CA -0.195 61.839 62.300 -0.443 0.000 0.872 129 V CB 0.923 32.377 31.823 -0.614 0.000 1.002 129 V HN 0.627 nan 8.190 nan 0.000 0.464 130 L N 2.786 123.914 121.223 -0.159 0.000 2.301 130 L HA 0.578 4.918 4.340 -0.000 0.000 0.264 130 L C 0.374 177.396 176.870 0.252 0.000 1.016 130 L CA -0.817 53.986 54.840 -0.060 0.000 0.821 130 L CB 2.127 44.126 42.059 -0.101 0.000 1.346 130 L HN 0.591 nan 8.230 nan 0.000 0.429 131 E N 1.437 121.787 120.200 0.250 0.000 2.465 131 E HA 0.043 4.393 4.350 -0.000 0.000 0.260 131 E C -1.003 175.685 176.600 0.147 0.000 0.980 131 E CA -0.517 56.071 56.400 0.315 0.000 0.927 131 E CB 0.929 30.777 29.700 0.248 0.000 0.934 131 E HN 0.298 nan 8.360 nan 0.000 0.459 132 L N 6.005 127.292 121.223 0.106 0.000 2.319 132 L HA 0.211 4.551 4.340 -0.000 0.000 0.280 132 L C -1.214 175.675 176.870 0.031 0.000 1.099 132 L CA -0.220 54.637 54.840 0.030 0.000 0.828 132 L CB 0.680 42.733 42.059 -0.010 0.000 1.150 132 L HN 0.611 nan 8.230 nan 0.000 0.442 133 C N 5.984 125.294 119.300 0.017 0.000 2.301 133 C HA 0.397 4.857 4.460 -0.000 0.000 0.313 133 C C 1.650 176.681 174.990 0.068 0.000 1.121 133 C CA -0.640 58.420 59.018 0.071 0.000 1.507 133 C CB 0.137 27.952 27.740 0.124 0.000 1.975 133 C HN 0.914 nan 8.230 nan 0.000 0.425 134 R N 1.029 121.565 120.500 0.059 0.000 2.189 134 R HA -0.011 4.329 4.340 -0.000 0.000 0.218 134 R C 1.139 177.474 176.300 0.058 0.000 1.074 134 R CA 0.760 56.886 56.100 0.044 0.000 0.991 134 R CB 0.119 30.438 30.300 0.033 0.000 0.883 134 R HN 0.522 nan 8.270 nan 0.000 0.457 135 R N 1.216 121.767 120.500 0.085 0.000 2.721 135 R HA 0.205 4.545 4.340 -0.000 0.000 0.296 135 R C 0.318 176.678 176.300 0.101 0.000 1.174 135 R CA -0.130 56.021 56.100 0.085 0.000 1.129 135 R CB -0.484 29.872 30.300 0.093 0.000 1.316 135 R HN 0.237 nan 8.270 nan 0.000 0.571 136 R N -0.480 120.095 120.500 0.125 0.000 3.982 136 R HA -0.243 4.097 4.340 -0.000 0.000 0.360 136 R C 0.263 176.686 176.300 0.205 0.000 0.241 136 R CA 1.655 57.850 56.100 0.158 0.000 1.177 136 R CB -1.783 28.566 30.300 0.081 0.000 1.024 136 R HN 0.493 nan 8.270 nan 0.000 0.550 137 S N -0.985 114.752 115.700 0.062 0.000 2.732 137 S HA 0.563 5.033 4.470 -0.000 0.000 0.293 137 S C 0.740 175.272 174.600 -0.114 0.000 1.159 137 S CA -0.869 57.274 58.200 -0.096 0.000 0.847 137 S CB 1.714 64.714 63.200 -0.334 0.000 1.169 137 S HN 0.471 nan 8.310 nan 0.000 0.501 138 L N 0.740 121.850 121.223 -0.188 0.000 2.376 138 L HA 0.043 4.383 4.340 -0.000 0.000 0.219 138 L C 2.189 179.008 176.870 -0.084 0.000 1.133 138 L CA 0.479 55.208 54.840 -0.186 0.000 0.816 138 L CB -0.546 41.364 42.059 -0.248 0.000 0.933 138 L HN 0.678 nan 8.230 nan 0.000 0.449 139 L N 0.122 121.296 121.223 -0.081 0.000 2.056 139 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 139 L C 2.257 179.159 176.870 0.053 0.000 1.078 139 L CA 1.861 56.699 54.840 -0.004 0.000 0.749 139 L CB -0.300 41.733 42.059 -0.045 0.000 0.901 139 L HN 0.109 nan 8.230 nan 0.000 0.433 140 E N -0.775 119.431 120.200 0.010 0.000 2.152 140 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 140 E C 1.958 178.565 176.600 0.011 0.000 0.983 140 E CA 1.081 57.490 56.400 0.015 0.000 0.818 140 E CB -0.426 29.281 29.700 0.011 0.000 0.758 140 E HN 0.396 nan 8.360 nan 0.000 0.467 141 L N 0.250 121.475 121.223 0.004 0.000 2.017 141 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 141 L C 2.309 179.194 176.870 0.024 0.000 1.073 141 L CA 2.131 56.973 54.840 0.003 0.000 0.745 141 L CB -0.591 41.443 42.059 -0.042 0.000 0.894 141 L HN 0.255 nan 8.230 nan 0.000 0.432 142 H N -0.553 118.495 119.070 -0.037 0.000 2.353 142 H HA -0.137 4.419 4.556 -0.000 0.000 0.300 142 H C 2.124 177.451 175.328 -0.001 0.000 1.090 142 H CA 2.071 58.111 56.048 -0.014 0.000 1.327 142 H CB -0.028 29.727 29.762 -0.012 0.000 1.383 142 H HN 0.322 nan 8.280 nan 0.000 0.508 143 K N -0.555 119.737 120.400 -0.181 0.000 2.147 143 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 143 K C 2.297 178.801 176.600 -0.160 0.000 1.049 143 K CA 1.217 57.380 56.287 -0.207 0.000 0.936 143 K CB 0.062 32.538 32.500 -0.040 0.000 0.722 143 K HN 0.123 nan 8.250 nan 0.000 0.446 144 R N 0.788 121.229 120.500 -0.098 0.000 2.112 144 R HA 0.081 4.421 4.340 -0.000 0.000 0.216 144 R C 1.664 177.925 176.300 -0.065 0.000 1.080 144 R CA 1.265 57.328 56.100 -0.062 0.000 0.996 144 R CB 0.213 30.497 30.300 -0.027 0.000 0.902 144 R HN -0.054 nan 8.270 nan 0.000 0.449 145 R N 0.352 120.813 120.500 -0.066 0.000 2.282 145 R HA 0.190 4.530 4.340 -0.000 0.000 0.195 145 R C 0.344 176.614 176.300 -0.050 0.000 0.909 145 R CA -0.118 55.961 56.100 -0.035 0.000 1.039 145 R CB 0.157 30.464 30.300 0.012 0.000 1.015 145 R HN 0.065 nan 8.270 nan 0.000 0.513 146 K N 0.334 120.654 120.400 -0.132 0.000 1.779 146 K HA -0.249 4.071 4.320 -0.000 0.000 0.128 146 K C 0.365 176.987 176.600 0.036 0.000 1.288 146 K CA 1.819 58.033 56.287 -0.123 0.000 0.398 146 K CB -1.719 30.728 32.500 -0.088 0.000 0.609 146 K HN 0.304 nan 8.250 nan 0.000 0.874 147 A N 2.369 125.221 122.820 0.053 0.000 2.524 147 A HA 0.352 4.672 4.320 -0.000 0.000 0.250 147 A C 0.819 178.451 177.584 0.080 0.000 1.078 147 A CA 0.112 52.196 52.037 0.077 0.000 0.761 147 A CB -0.399 18.644 19.000 0.070 0.000 1.012 147 A HN 0.318 nan 8.150 nan 0.000 0.500 148 L N 1.896 123.183 121.223 0.107 0.000 2.468 148 L HA 0.331 4.671 4.340 -0.000 0.000 0.254 148 L C 1.450 178.396 176.870 0.127 0.000 1.171 148 L CA -0.537 54.382 54.840 0.131 0.000 0.809 148 L CB 0.535 42.709 42.059 0.192 0.000 1.155 148 L HN 0.875 nan 8.230 nan 0.000 0.473 149 T N -3.226 111.418 114.554 0.150 0.000 2.856 149 T HA 0.030 4.380 4.350 -0.000 0.000 0.306 149 T C 0.867 175.663 174.700 0.161 0.000 1.062 149 T CA -0.473 61.727 62.100 0.167 0.000 1.083 149 T CB 1.121 70.137 68.868 0.247 0.000 0.984 149 T HN 0.663 nan 8.240 nan 0.000 0.542 150 E N 1.436 121.712 120.200 0.127 0.000 2.058 150 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 150 E C -0.713 175.894 176.600 0.012 0.000 0.997 150 E CA 1.226 57.682 56.400 0.092 0.000 0.801 150 E CB -0.979 28.757 29.700 0.060 0.000 0.746 150 E HN 0.609 nan 8.360 nan 0.000 0.450 151 P HA -0.151 nan 4.420 nan 0.000 0.216 151 P C 0.656 177.875 177.300 -0.136 0.000 1.150 151 P CA 1.289 64.245 63.100 -0.241 0.000 0.837 151 P CB 0.022 31.392 31.700 -0.550 0.000 0.786 152 E N -0.427 119.819 120.200 0.076 0.000 2.077 152 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 152 E C 2.119 178.822 176.600 0.171 0.000 0.989 152 E CA 1.173 57.631 56.400 0.096 0.000 0.800 152 E CB -0.532 29.297 29.700 0.214 0.000 0.746 152 E HN 0.137 nan 8.360 nan 0.000 0.452 153 A N 1.433 124.381 122.820 0.214 0.000 1.902 153 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 153 A C 2.052 179.798 177.584 0.269 0.000 1.181 153 A CA 1.250 53.453 52.037 0.276 0.000 0.623 153 A CB -0.371 18.778 19.000 0.249 0.000 0.818 153 A HN 0.074 nan 8.150 nan 0.000 0.443 154 R N -2.132 118.440 120.500 0.119 0.000 2.081 154 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 154 R C 2.180 178.575 176.300 0.158 0.000 1.131 154 R CA 1.769 57.891 56.100 0.036 0.000 0.960 154 R CB -0.574 29.534 30.300 -0.320 0.000 0.856 154 R HN 0.740 nan 8.270 nan 0.000 0.436 155 Y N 0.308 120.545 120.300 -0.104 0.000 2.114 155 Y HA -0.310 4.240 4.550 -0.000 0.000 0.284 155 Y C 1.816 177.641 175.900 -0.125 0.000 1.143 155 Y CA 1.607 59.588 58.100 -0.199 0.000 1.135 155 Y CB -0.328 37.901 38.460 -0.384 0.000 0.980 155 Y HN -0.019 nan 8.280 nan 0.000 0.499 156 Y N -0.072 120.312 120.300 0.141 0.000 2.184 156 Y HA -0.155 4.395 4.550 0.000 0.000 0.290 156 Y C 2.399 178.275 175.900 -0.040 0.000 1.129 156 Y CA 1.418 59.531 58.100 0.022 0.000 1.144 156 Y CB -0.875 37.668 38.460 0.138 0.000 0.995 156 Y HN 0.114 nan 8.280 nan 0.000 0.513 157 L N -0.318 121.057 121.223 0.253 0.000 2.131 157 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 157 L C 2.659 179.608 176.870 0.131 0.000 1.092 157 L CA 1.428 56.410 54.840 0.238 0.000 0.759 157 L CB -0.438 41.867 42.059 0.409 0.000 0.903 157 L HN 0.143 nan 8.230 nan 0.000 0.435 158 R N 0.084 120.628 120.500 0.073 0.000 2.073 158 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 158 R C 2.249 178.384 176.300 -0.274 0.000 1.134 158 R CA 1.679 57.646 56.100 -0.222 0.000 0.952 158 R CB -0.119 30.047 30.300 -0.225 0.000 0.850 158 R HN 0.440 nan 8.270 nan 0.000 0.433 159 Q N -0.043 119.536 119.800 -0.368 0.000 2.172 159 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 159 Q C 2.204 177.983 176.000 -0.369 0.000 0.964 159 Q CA 1.371 56.797 55.803 -0.628 0.000 0.855 159 Q CB 0.014 28.171 28.738 -0.968 0.000 0.918 159 Q HN 0.429 nan 8.270 nan 0.000 0.444 160 I N -0.088 120.366 120.570 -0.193 0.000 2.226 160 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 160 I C 2.163 178.213 176.117 -0.112 0.000 1.100 160 I CA 0.851 62.084 61.300 -0.111 0.000 1.374 160 I CB -0.183 37.779 38.000 -0.064 0.000 1.057 160 I HN 0.013 nan 8.210 nan 0.000 0.413 161 V N 0.834 120.674 119.914 -0.123 0.000 2.427 161 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 161 V C 2.348 178.358 176.094 -0.140 0.000 1.051 161 V CA 1.559 63.775 62.300 -0.140 0.000 1.048 161 V CB -0.405 31.312 31.823 -0.177 0.000 0.666 161 V HN 0.358 nan 8.190 nan 0.000 0.456 162 L N 0.197 121.349 121.223 -0.118 0.000 2.046 162 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 162 L C 2.646 179.445 176.870 -0.118 0.000 1.077 162 L CA 1.752 56.567 54.840 -0.041 0.000 0.747 162 L CB -1.115 41.010 42.059 0.110 0.000 0.896 162 L HN 0.464 nan 8.230 nan 0.000 0.432 163 G N -1.118 107.625 108.800 -0.095 0.000 2.421 163 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.216 163 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.216 163 G C 1.763 176.624 174.900 -0.065 0.000 1.171 163 G CA 0.909 45.922 45.100 -0.145 0.000 0.775 163 G HN 0.453 nan 8.290 nan 0.000 0.543 164 C N 0.076 119.329 119.300 -0.078 0.000 2.435 164 C HA 0.053 4.513 4.460 -0.000 0.000 0.279 164 C C 2.895 177.783 174.990 -0.170 0.000 1.321 164 C CA 1.155 60.109 59.018 -0.107 0.000 1.752 164 C CB -0.946 26.671 27.740 -0.205 0.000 1.959 164 C HN 0.553 nan 8.230 nan 0.000 0.500 165 Q N -1.171 118.540 119.800 -0.148 0.000 2.096 165 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 165 Q C 1.974 177.969 176.000 -0.007 0.000 0.982 165 Q CA 2.240 57.983 55.803 -0.100 0.000 0.850 165 Q CB -0.417 28.281 28.738 -0.065 0.000 0.901 165 Q HN 0.904 nan 8.270 nan 0.000 0.422 166 Y N 1.084 121.307 120.300 -0.129 0.000 2.181 166 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 166 Y C 1.772 177.689 175.900 0.028 0.000 1.146 166 Y CA 1.282 59.339 58.100 -0.070 0.000 1.164 166 Y CB -0.196 38.114 38.460 -0.250 0.000 0.982 166 Y HN 0.010 nan 8.280 nan 0.000 0.515 167 L N -0.665 120.583 121.223 0.042 0.000 2.012 167 L HA -0.294 4.046 4.340 -0.000 0.000 0.210 167 L C 2.522 179.466 176.870 0.124 0.000 1.073 167 L CA 1.919 56.816 54.840 0.094 0.000 0.748 167 L CB -0.912 41.352 42.059 0.343 0.000 0.891 167 L HN 0.395 nan 8.230 nan 0.000 0.431 168 H N -0.126 118.917 119.070 -0.045 0.000 2.395 168 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 168 H C 2.380 177.541 175.328 -0.279 0.000 1.070 168 H CA 1.166 57.129 56.048 -0.143 0.000 1.356 168 H CB 0.165 29.777 29.762 -0.250 0.000 1.401 168 H HN 0.360 nan 8.280 nan 0.000 0.524 169 R N 0.915 121.357 120.500 -0.097 0.000 2.235 169 R HA -0.026 4.314 4.340 -0.000 0.000 0.213 169 R C 0.737 176.957 176.300 -0.134 0.000 1.059 169 R CA 0.975 56.998 56.100 -0.130 0.000 0.997 169 R CB -0.063 30.186 30.300 -0.084 0.000 0.884 169 R HN 0.224 nan 8.270 nan 0.000 0.462 170 N N 1.394 119.984 118.700 -0.183 0.000 2.276 170 N HA 0.082 4.822 4.740 -0.000 0.000 0.212 170 N C -0.467 175.013 175.510 -0.050 0.000 1.127 170 N CA -0.031 52.916 53.050 -0.171 0.000 0.834 170 N CB 0.344 38.621 38.487 -0.350 0.000 1.014 170 N HN 0.226 nan 8.380 nan 0.000 0.491 171 R N -0.588 119.934 120.500 0.038 0.000 3.641 171 R HA -0.121 4.219 4.340 -0.000 0.000 0.286 171 R C -0.772 175.634 176.300 0.176 0.000 1.153 171 R CA 0.294 56.524 56.100 0.218 0.000 0.775 171 R CB -2.371 28.004 30.300 0.125 0.000 1.215 171 R HN -0.041 nan 8.270 nan 0.000 0.474 172 V N 2.089 122.106 119.914 0.172 0.000 2.398 172 V HA 0.454 4.574 4.120 -0.000 0.000 0.286 172 V C 0.707 176.900 176.094 0.165 0.000 1.026 172 V CA -0.569 61.804 62.300 0.122 0.000 0.868 172 V CB 1.932 33.828 31.823 0.120 0.000 0.982 172 V HN 0.139 nan 8.190 nan 0.000 0.443 173 I N 4.103 124.687 120.570 0.024 0.000 2.336 173 I HA 0.348 4.518 4.170 -0.000 0.000 0.292 173 I C 1.325 177.525 176.117 0.138 0.000 0.991 173 I CA -0.541 60.778 61.300 0.032 0.000 1.227 173 I CB 1.163 39.064 38.000 -0.165 0.000 1.366 173 I HN 0.727 nan 8.210 nan 0.000 0.466 174 H N 7.248 126.394 119.070 0.127 0.000 2.333 174 H HA 0.008 4.564 4.556 0.000 0.000 0.302 174 H C 0.911 176.229 175.328 -0.016 0.000 1.075 174 H CA 1.688 57.756 56.048 0.033 0.000 1.348 174 H CB 0.452 30.188 29.762 -0.043 0.000 1.393 174 H HN 0.621 nan 8.280 nan 0.000 0.509 175 R N -0.566 120.006 120.500 0.119 0.000 3.922 175 R HA -0.176 4.163 4.340 -0.000 0.000 0.447 175 R C -0.478 175.836 176.300 0.024 0.000 1.035 175 R CA 1.168 57.280 56.100 0.020 0.000 1.289 175 R CB -1.546 28.718 30.300 -0.061 0.000 1.906 175 R HN 0.345 nan 8.270 nan 0.000 0.540 176 D N 0.347 120.843 120.400 0.160 0.000 3.007 176 D HA 0.219 4.859 4.640 -0.000 0.000 0.363 176 D C -0.552 175.902 176.300 0.257 0.000 1.474 176 D CA -0.203 53.876 54.000 0.131 0.000 0.767 176 D CB 0.319 41.101 40.800 -0.031 0.000 1.227 176 D HN 0.104 nan 8.370 nan 0.000 0.471 177 L N 2.109 123.464 121.223 0.219 0.000 2.530 177 L HA 0.201 4.541 4.340 -0.000 0.000 0.273 177 L C 0.757 177.681 176.870 0.090 0.000 1.141 177 L CA 0.523 55.355 54.840 -0.013 0.000 0.905 177 L CB 0.040 42.066 42.059 -0.056 0.000 1.202 177 L HN 0.094 nan 8.230 nan 0.000 0.473 178 K N 2.286 122.687 120.400 0.002 0.000 2.469 178 K HA 0.458 4.778 4.320 -0.000 0.000 0.268 178 K C 0.434 176.998 176.600 -0.060 0.000 1.027 178 K CA -1.032 55.267 56.287 0.021 0.000 0.893 178 K CB 1.315 33.698 32.500 -0.195 0.000 1.460 178 K HN 0.168 nan 8.250 nan 0.000 0.449 179 L N 0.527 121.726 121.223 -0.040 0.000 2.079 179 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 179 L C 2.239 178.978 176.870 -0.219 0.000 1.081 179 L CA 2.064 56.836 54.840 -0.114 0.000 0.752 179 L CB -0.719 41.283 42.059 -0.094 0.000 0.896 179 L HN 1.068 nan 8.230 nan 0.000 0.433 180 G N -0.715 107.952 108.800 -0.222 0.000 2.534 180 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 180 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 180 G C 1.191 175.778 174.900 -0.522 0.000 1.128 180 G CA 0.271 45.202 45.100 -0.282 0.000 0.784 180 G HN 0.323 nan 8.290 nan 0.000 0.542 181 N N -0.058 118.361 118.700 -0.468 0.000 2.236 181 N HA 0.161 4.901 4.740 -0.000 0.000 0.196 181 N C 0.088 175.217 175.510 -0.636 0.000 1.114 181 N CA 0.025 52.755 53.050 -0.533 0.000 0.859 181 N CB 0.533 38.929 38.487 -0.153 0.000 0.982 181 N HN 0.212 nan 8.380 nan 0.000 0.493 182 L N 1.360 122.226 121.223 -0.596 0.000 2.321 182 L HA 0.406 4.746 4.340 -0.000 0.000 0.272 182 L C -0.576 176.081 176.870 -0.354 0.000 1.050 182 L CA -0.524 54.109 54.840 -0.344 0.000 0.893 182 L CB -0.133 41.794 42.059 -0.220 0.000 1.272 182 L HN -0.159 nan 8.230 nan 0.000 0.435 183 F N 2.655 122.618 119.950 0.023 0.000 2.382 183 F HA 0.464 4.990 4.527 -0.000 0.000 0.331 183 F C 0.315 176.158 175.800 0.071 0.000 1.121 183 F CA -0.482 57.544 58.000 0.044 0.000 1.183 183 F CB 0.889 39.929 39.000 0.068 0.000 1.207 183 F HN 0.160 nan 8.300 nan 0.000 0.555 184 L N 2.386 123.765 121.223 0.261 0.000 2.333 184 L HA 0.379 4.719 4.340 -0.000 0.000 0.280 184 L C -0.025 176.964 176.870 0.198 0.000 1.004 184 L CA -0.744 54.223 54.840 0.213 0.000 0.820 184 L CB 1.525 43.683 42.059 0.166 0.000 1.247 184 L HN 0.754 nan 8.230 nan 0.000 0.416 185 N N 1.320 120.135 118.700 0.191 0.000 2.374 185 N HA 0.123 4.863 4.740 -0.000 0.000 0.284 185 N C 0.402 175.987 175.510 0.126 0.000 1.280 185 N CA -0.786 52.351 53.050 0.145 0.000 0.963 185 N CB 0.941 39.511 38.487 0.137 0.000 1.141 185 N HN 0.565 nan 8.380 nan 0.000 0.565 186 E N -0.761 119.495 120.200 0.093 0.000 2.204 186 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 186 E C 0.061 176.712 176.600 0.085 0.000 0.990 186 E CA 1.003 57.449 56.400 0.076 0.000 0.821 186 E CB -0.032 29.698 29.700 0.051 0.000 0.750 186 E HN 0.500 nan 8.360 nan 0.000 0.477 187 D N -0.083 120.380 120.400 0.105 0.000 2.336 187 D HA 0.036 4.676 4.640 -0.000 0.000 0.228 187 D C 0.055 176.451 176.300 0.161 0.000 1.120 187 D CA 0.005 54.073 54.000 0.114 0.000 0.839 187 D CB 0.541 41.408 40.800 0.113 0.000 0.932 187 D HN -0.004 nan 8.370 nan 0.000 0.509 188 L N 0.800 122.135 121.223 0.187 0.000 3.843 188 L HA -0.251 4.089 4.340 -0.000 0.000 0.411 188 L C 0.067 177.184 176.870 0.411 0.000 1.205 188 L CA 0.663 55.670 54.840 0.278 0.000 0.945 188 L CB -1.978 40.216 42.059 0.225 0.000 1.929 188 L HN 0.140 nan 8.230 nan 0.000 0.934 189 E N -0.985 119.413 120.200 0.330 0.000 2.283 189 E HA 0.492 4.842 4.350 -0.000 0.000 0.278 189 E C 0.124 176.910 176.600 0.310 0.000 1.027 189 E CA -0.840 55.761 56.400 0.336 0.000 0.843 189 E CB 1.701 31.584 29.700 0.305 0.000 1.062 189 E HN 0.055 nan 8.360 nan 0.000 0.401 190 V N 3.430 123.496 119.914 0.253 0.000 2.583 190 V HA 0.119 4.239 4.120 -0.000 0.000 0.287 190 V C -0.102 176.161 176.094 0.281 0.000 1.051 190 V CA -0.012 62.406 62.300 0.197 0.000 1.010 190 V CB 0.787 32.640 31.823 0.051 0.000 0.988 190 V HN 0.596 nan 8.190 nan 0.000 0.478 191 K N 4.521 125.081 120.400 0.267 0.000 2.545 191 K HA 0.559 4.879 4.320 -0.000 0.000 0.252 191 K C -0.886 175.893 176.600 0.299 0.000 0.948 191 K CA -0.280 56.189 56.287 0.304 0.000 0.827 191 K CB 1.774 34.460 32.500 0.311 0.000 1.128 191 K HN 0.525 nan 8.250 nan 0.000 0.429 192 I N 2.520 123.223 120.570 0.222 0.000 2.533 192 I HA 0.257 4.427 4.170 -0.000 0.000 0.284 192 I C 0.927 177.195 176.117 0.252 0.000 1.109 192 I CA 0.363 61.725 61.300 0.103 0.000 1.412 192 I CB 0.810 38.792 38.000 -0.030 0.000 1.396 192 I HN 0.691 nan 8.210 nan 0.000 0.543 193 G N 3.100 112.063 108.800 0.271 0.000 3.105 193 G HA2 0.382 4.341 3.960 -0.000 0.000 0.277 193 G HA3 0.382 4.341 3.960 -0.000 0.000 0.277 193 G C -0.892 174.129 174.900 0.201 0.000 1.375 193 G CA -0.412 44.934 45.100 0.411 0.000 0.962 193 G HN 0.579 nan 8.290 nan 0.000 0.541 194 D N -1.538 119.038 120.400 0.294 0.000 3.620 194 D HA -0.170 4.470 4.640 -0.000 0.000 0.237 194 D C -0.260 175.953 176.300 -0.145 0.000 1.111 194 D CA 0.316 54.413 54.000 0.161 0.000 1.070 194 D CB -0.969 39.927 40.800 0.160 0.000 0.891 194 D HN 0.244 nan 8.370 nan 0.000 0.412 195 F N 0.265 120.212 119.950 -0.004 0.000 2.701 195 F HA 0.336 4.863 4.527 -0.000 0.000 0.295 195 F C 2.228 177.945 175.800 -0.138 0.000 1.165 195 F CA 0.206 58.108 58.000 -0.164 0.000 1.399 195 F CB 0.536 39.452 39.000 -0.141 0.000 0.996 195 F HN 0.356 nan 8.300 nan 0.000 0.513 196 G N -0.238 108.547 108.800 -0.024 0.000 2.534 196 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.217 196 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.217 196 G C 1.324 176.166 174.900 -0.096 0.000 1.128 196 G CA 0.469 45.544 45.100 -0.042 0.000 0.784 196 G HN 0.418 nan 8.290 nan 0.000 0.542 197 L N 0.125 121.251 121.223 -0.162 0.000 2.766 197 L HA 0.402 4.742 4.340 -0.000 0.000 0.242 197 L C 1.402 178.187 176.870 -0.141 0.000 1.136 197 L CA -0.463 54.288 54.840 -0.148 0.000 0.933 197 L CB 0.325 42.287 42.059 -0.162 0.000 1.241 197 L HN 0.169 nan 8.230 nan 0.000 0.522 198 A N 0.211 122.948 122.820 -0.139 0.000 2.386 198 A HA 0.476 4.796 4.320 -0.000 0.000 0.248 198 A C 0.163 177.735 177.584 -0.021 0.000 1.082 198 A CA 0.397 52.402 52.037 -0.053 0.000 0.789 198 A CB 0.683 19.758 19.000 0.124 0.000 1.025 198 A HN 0.103 nan 8.150 nan 0.000 0.490 199 T N 0.697 115.237 114.554 -0.023 0.000 2.894 199 T HA 0.468 4.818 4.350 -0.000 0.000 0.309 199 T C -1.172 173.483 174.700 -0.076 0.000 1.208 199 T CA -0.785 61.282 62.100 -0.055 0.000 1.016 199 T CB 0.975 69.797 68.868 -0.077 0.000 1.192 199 T HN 0.540 nan 8.240 nan 0.000 0.491 200 K N 2.777 123.126 120.400 -0.084 0.000 2.185 200 K HA 0.480 4.800 4.320 -0.000 0.000 0.269 200 K C -0.662 175.852 176.600 -0.143 0.000 0.987 200 K CA -0.504 55.731 56.287 -0.087 0.000 0.865 200 K CB 1.705 34.171 32.500 -0.057 0.000 1.090 200 K HN 0.491 nan 8.250 nan 0.000 0.450 201 V N 4.904 124.711 119.914 -0.179 0.000 2.427 201 V HA 0.018 4.138 4.120 -0.000 0.000 0.268 201 V C 1.323 177.337 176.094 -0.134 0.000 1.046 201 V CA 0.115 62.270 62.300 -0.242 0.000 0.970 201 V CB 0.758 32.399 31.823 -0.302 0.000 1.001 201 V HN 0.669 nan 8.190 nan 0.000 0.476 202 E N 3.979 124.089 120.200 -0.149 0.000 2.276 202 E HA 0.064 4.414 4.350 -0.000 0.000 0.193 202 E C -0.022 176.635 176.600 0.095 0.000 0.983 202 E CA 0.744 57.142 56.400 -0.004 0.000 0.861 202 E CB 0.395 30.139 29.700 0.072 0.000 0.817 202 E HN 0.853 nan 8.360 nan 0.000 0.485 203 Y N -1.363 118.923 120.300 -0.023 0.000 2.615 203 Y HA 0.595 5.145 4.550 -0.000 0.000 0.341 203 Y C -0.829 175.071 175.900 0.000 0.000 1.089 203 Y CA -1.780 56.314 58.100 -0.010 0.000 1.049 203 Y CB 0.614 39.063 38.460 -0.018 0.000 1.296 203 Y HN -0.385 nan 8.280 nan 0.000 0.470 204 D N 0.889 121.391 120.400 0.170 0.000 2.371 204 D HA 0.417 5.057 4.640 -0.000 0.000 0.256 204 D C 0.961 177.320 176.300 0.098 0.000 1.193 204 D CA 2.162 56.217 54.000 0.091 0.000 0.881 204 D CB 0.779 41.636 40.800 0.096 0.000 1.143 204 D HN 1.067 nan 8.370 nan 0.000 0.473 205 G N 2.966 111.768 108.800 0.002 0.000 2.175 205 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 205 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 205 G C 0.381 175.217 174.900 -0.107 0.000 0.982 205 G CA 0.092 45.191 45.100 -0.001 0.000 0.641 205 G HN 0.614 nan 8.290 nan 0.000 0.527 206 E N 0.893 120.848 120.200 -0.410 0.000 2.415 206 E HA 0.280 4.630 4.350 -0.000 0.000 0.263 206 E C 0.104 176.486 176.600 -0.363 0.000 0.995 206 E CA -0.231 55.789 56.400 -0.633 0.000 0.915 206 E CB 0.283 29.258 29.700 -1.208 0.000 0.951 206 E HN 0.172 nan 8.360 nan 0.000 0.449 207 R N 4.215 124.565 120.500 -0.249 0.000 2.288 207 R HA 0.246 4.586 4.340 -0.000 0.000 0.326 207 R C -0.546 175.565 176.300 -0.314 0.000 0.959 207 R CA -0.864 55.082 56.100 -0.257 0.000 0.834 207 R CB 0.985 31.192 30.300 -0.155 0.000 1.157 207 R HN 0.363 nan 8.270 nan 0.000 0.470 208 K N 3.027 123.130 120.400 -0.495 0.000 2.416 208 K HA 0.060 4.380 4.320 -0.000 0.000 0.283 208 K C 0.858 177.161 176.600 -0.496 0.000 1.037 208 K CA -0.145 55.824 56.287 -0.529 0.000 0.995 208 K CB 0.866 32.947 32.500 -0.698 0.000 0.938 208 K HN 0.222 nan 8.250 nan 0.000 0.475 209 K N 0.779 121.036 120.400 -0.239 0.000 2.356 209 K HA 0.120 4.440 4.320 -0.000 0.000 0.195 209 K C 0.561 177.130 176.600 -0.052 0.000 1.037 209 K CA 0.209 56.420 56.287 -0.126 0.000 1.014 209 K CB 0.457 32.909 32.500 -0.081 0.000 0.815 209 K HN 0.208 nan 8.250 nan 0.000 0.507 210 V N 1.747 121.638 119.914 -0.039 0.000 2.656 210 V HA 0.409 4.529 4.120 -0.000 0.000 0.307 210 V C -0.929 175.210 176.094 0.075 0.000 1.051 210 V CA -0.885 61.423 62.300 0.015 0.000 0.893 210 V CB 2.567 34.387 31.823 -0.005 0.000 0.999 210 V HN 0.040 nan 8.190 nan 0.000 0.426 211 L N 5.022 126.284 121.223 0.065 0.000 2.427 211 L HA 0.500 4.840 4.340 -0.000 0.000 0.264 211 L C -0.493 176.375 176.870 -0.005 0.000 0.989 211 L CA -0.257 54.602 54.840 0.031 0.000 0.865 211 L CB 0.957 42.997 42.059 -0.030 0.000 1.209 211 L HN 0.835 nan 8.230 nan 0.000 0.430 212 C N 5.540 124.847 119.300 0.013 0.000 2.289 212 C HA 0.832 5.292 4.460 -0.000 0.000 0.340 212 C C 0.769 175.750 174.990 -0.014 0.000 1.152 212 C CA 0.759 59.793 59.018 0.027 0.000 1.650 212 C CB -1.630 26.173 27.740 0.105 0.000 2.203 212 C HN 1.052 nan 8.230 nan 0.000 0.511 213 G N 4.224 113.008 108.800 -0.027 0.000 2.339 213 G HA2 0.253 4.213 3.960 -0.000 0.000 0.381 213 G HA3 0.253 4.213 3.960 -0.000 0.000 0.381 213 G C -0.765 174.102 174.900 -0.056 0.000 1.400 213 G CA -0.416 44.652 45.100 -0.053 0.000 1.002 213 G HN 0.559 nan 8.290 nan 0.000 0.633 214 T N 3.013 117.535 114.554 -0.054 0.000 3.150 214 T HA 0.564 4.914 4.350 -0.000 0.000 0.383 214 T C -2.287 172.384 174.700 -0.049 0.000 1.313 214 T CA -0.554 61.523 62.100 -0.038 0.000 1.235 214 T CB 1.264 70.137 68.868 0.010 0.000 1.088 214 T HN 0.488 nan 8.240 nan 0.000 0.556 215 P HA 0.149 nan 4.420 nan 0.000 0.268 215 P C 1.054 178.319 177.300 -0.058 0.000 1.208 215 P CA -0.296 62.763 63.100 -0.069 0.000 0.777 215 P CB 0.774 32.429 31.700 -0.075 0.000 0.875 216 N N 0.936 119.567 118.700 -0.115 0.000 2.083 216 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 216 N C -0.112 175.298 175.510 -0.167 0.000 1.047 216 N CA 1.023 53.936 53.050 -0.229 0.000 0.845 216 N CB -0.093 38.106 38.487 -0.479 0.000 1.025 216 N HN 0.348 nan 8.380 nan 0.000 0.428 217 Y N 1.545 121.890 120.300 0.076 0.000 2.736 217 Y HA 0.343 4.893 4.550 0.000 0.000 0.339 217 Y C 0.147 176.173 175.900 0.211 0.000 1.301 217 Y CA -0.572 57.626 58.100 0.163 0.000 1.676 217 Y CB -0.450 38.077 38.460 0.111 0.000 1.725 217 Y HN 0.109 nan 8.280 nan 0.000 0.466 218 I N 1.927 122.605 120.570 0.180 0.000 2.416 218 I HA 0.477 4.647 4.170 -0.000 0.000 0.288 218 I C 0.412 176.322 176.117 -0.345 0.000 1.051 218 I CA -0.322 60.919 61.300 -0.099 0.000 1.375 218 I CB 0.520 38.361 38.000 -0.265 0.000 1.407 218 I HN 0.497 nan 8.210 nan 0.000 0.516 219 A N 9.390 131.830 122.820 -0.634 0.000 2.386 219 A HA 0.395 4.715 4.320 -0.000 0.000 0.248 219 A C -1.624 175.386 177.584 -0.956 0.000 1.082 219 A CA -1.111 50.143 52.037 -1.305 0.000 0.789 219 A CB -0.232 18.256 19.000 -0.854 0.000 1.025 219 A HN 0.706 nan 8.150 nan 0.000 0.490 220 P HA -0.207 nan 4.420 nan 0.000 0.217 220 P C 1.067 178.121 177.300 -0.411 0.000 1.150 220 P CA 1.610 64.332 63.100 -0.630 0.000 0.832 220 P CB 0.006 31.372 31.700 -0.556 0.000 0.787 221 E N 0.362 120.339 120.200 -0.372 0.000 2.204 221 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 221 E C 1.834 178.314 176.600 -0.201 0.000 0.990 221 E CA 1.110 57.377 56.400 -0.221 0.000 0.821 221 E CB -1.297 28.316 29.700 -0.146 0.000 0.750 221 E HN 0.117 nan 8.360 nan 0.000 0.477 222 V N 1.773 121.501 119.914 -0.310 0.000 2.407 222 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 222 V C 2.659 178.590 176.094 -0.272 0.000 1.041 222 V CA 1.165 63.284 62.300 -0.302 0.000 1.040 222 V CB -0.540 31.017 31.823 -0.444 0.000 0.671 222 V HN 0.169 nan 8.190 nan 0.000 0.455 223 L N 1.064 122.081 121.223 -0.344 0.000 2.079 223 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 223 L C 2.548 179.295 176.870 -0.205 0.000 1.081 223 L CA 1.950 56.589 54.840 -0.334 0.000 0.752 223 L CB -0.582 41.242 42.059 -0.391 0.000 0.896 223 L HN 0.566 nan 8.230 nan 0.000 0.433 224 S N -1.439 114.156 115.700 -0.175 0.000 2.501 224 S HA -0.011 4.459 4.470 -0.000 0.000 0.220 224 S C 0.753 175.301 174.600 -0.088 0.000 0.997 224 S CA -0.205 57.926 58.200 -0.115 0.000 0.919 224 S CB -0.001 63.135 63.200 -0.107 0.000 0.778 224 S HN 0.354 nan 8.310 nan 0.000 0.523 225 K N 0.625 120.970 120.400 -0.092 0.000 3.239 225 K HA -0.145 4.175 4.320 -0.000 0.000 0.270 225 K C 0.138 176.711 176.600 -0.044 0.000 1.083 225 K CA 0.727 56.980 56.287 -0.056 0.000 0.782 225 K CB -1.500 30.970 32.500 -0.050 0.000 1.290 225 K HN 0.430 nan 8.250 nan 0.000 0.474 226 K N 0.271 120.644 120.400 -0.046 0.000 2.352 226 K HA 0.109 4.429 4.320 -0.000 0.000 0.194 226 K C 0.774 177.350 176.600 -0.040 0.000 1.038 226 K CA 0.554 56.815 56.287 -0.043 0.000 1.023 226 K CB 0.999 33.469 32.500 -0.050 0.000 0.840 226 K HN 0.565 nan 8.250 nan 0.000 0.519 227 G N 1.585 110.368 108.800 -0.029 0.000 2.592 227 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.685 227 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.685 227 G C -1.472 173.414 174.900 -0.024 0.000 1.278 227 G CA -0.812 44.245 45.100 -0.072 0.000 0.822 227 G HN 0.462 nan 8.290 nan 0.000 0.652 228 H N -1.692 117.304 119.070 -0.123 0.000 3.003 228 H HA 0.910 5.466 4.556 -0.000 0.000 0.327 228 H C -0.083 175.139 175.328 -0.176 0.000 1.353 228 H CA -0.096 55.871 56.048 -0.136 0.000 1.142 228 H CB 1.326 31.000 29.762 -0.146 0.000 1.864 228 H HN 1.236 nan 8.280 nan 0.000 0.529 229 S N -0.498 115.188 115.700 -0.024 0.000 3.888 229 S HA 0.261 4.731 4.470 -0.000 0.000 0.307 229 S C 0.047 174.558 174.600 -0.150 0.000 1.122 229 S CA -0.445 57.621 58.200 -0.224 0.000 1.197 229 S CB -0.249 62.794 63.200 -0.262 0.000 1.533 229 S HN 0.417 nan 8.310 nan 0.000 0.696 230 F N 2.103 122.012 119.950 -0.069 0.000 2.202 230 F HA -0.017 4.510 4.527 0.000 0.000 0.301 230 F C 2.147 178.025 175.800 0.130 0.000 1.082 230 F CA 1.612 59.548 58.000 -0.106 0.000 1.313 230 F CB -0.593 38.292 39.000 -0.192 0.000 1.024 230 F HN 0.494 nan 8.300 nan 0.000 0.495 231 E N -0.030 120.330 120.200 0.266 0.000 2.209 231 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 231 E C 2.348 179.068 176.600 0.199 0.000 0.993 231 E CA 0.895 57.427 56.400 0.220 0.000 0.819 231 E CB -0.630 29.159 29.700 0.148 0.000 0.745 231 E HN 0.180 nan 8.360 nan 0.000 0.477 232 V N 1.695 121.692 119.914 0.139 0.000 2.317 232 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 232 V C 1.509 177.721 176.094 0.197 0.000 1.065 232 V CA 2.236 64.587 62.300 0.086 0.000 1.049 232 V CB -0.354 31.450 31.823 -0.033 0.000 0.651 232 V HN 0.293 nan 8.190 nan 0.000 0.450 233 D N -0.680 119.868 120.400 0.247 0.000 2.149 233 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 233 D C 2.108 178.512 176.300 0.175 0.000 0.972 233 D CA 1.093 55.239 54.000 0.244 0.000 0.835 233 D CB -0.216 40.806 40.800 0.369 0.000 0.966 233 D HN 0.342 nan 8.370 nan 0.000 0.476 234 V N 1.113 121.141 119.914 0.191 0.000 2.407 234 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 234 V C 2.160 178.325 176.094 0.117 0.000 1.055 234 V CA 1.156 63.526 62.300 0.117 0.000 1.049 234 V CB -0.472 31.427 31.823 0.126 0.000 0.662 234 V HN 0.408 nan 8.190 nan 0.000 0.455 235 W N 1.108 122.407 121.300 -0.000 0.000 2.355 235 W HA -0.202 4.458 4.660 -0.000 0.000 0.309 235 W C 2.368 178.848 176.519 -0.064 0.000 1.206 235 W CA 1.996 59.320 57.345 -0.035 0.000 1.284 235 W CB -0.481 28.956 29.460 -0.038 0.000 1.145 235 W HN 0.328 nan 8.180 nan 0.000 0.502 236 S N 1.334 117.138 115.700 0.174 0.000 2.382 236 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 236 S C 1.850 176.356 174.600 -0.157 0.000 1.027 236 S CA 1.675 59.914 58.200 0.064 0.000 0.991 236 S CB -0.492 62.835 63.200 0.211 0.000 0.823 236 S HN 0.266 nan 8.310 nan 0.000 0.469 237 I N 1.483 121.991 120.570 -0.103 0.000 2.394 237 I HA -0.116 4.054 4.170 -0.000 0.000 0.251 237 I C 2.630 178.615 176.117 -0.220 0.000 1.136 237 I CA 0.984 62.205 61.300 -0.132 0.000 1.425 237 I CB -0.724 37.235 38.000 -0.067 0.000 1.079 237 I HN 0.360 nan 8.210 nan 0.000 0.425 238 G N 0.024 108.658 108.800 -0.276 0.000 2.418 238 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 238 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 238 G C 1.682 176.285 174.900 -0.496 0.000 1.158 238 G CA 0.984 45.864 45.100 -0.367 0.000 0.771 238 G HN 0.409 nan 8.290 nan 0.000 0.545 239 C N 0.151 119.034 119.300 -0.695 0.000 2.440 239 C HA 0.126 4.586 4.460 -0.000 0.000 0.278 239 C C 2.827 177.353 174.990 -0.773 0.000 1.295 239 C CA 0.275 58.775 59.018 -0.864 0.000 1.738 239 C CB -0.913 26.087 27.740 -1.234 0.000 1.987 239 C HN 0.468 nan 8.230 nan 0.000 0.492 240 I N 0.554 120.734 120.570 -0.650 0.000 2.252 240 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 240 I C 2.642 178.631 176.117 -0.214 0.000 1.102 240 I CA 1.629 62.707 61.300 -0.369 0.000 1.385 240 I CB -0.405 37.476 38.000 -0.198 0.000 1.064 240 I HN 0.369 nan 8.210 nan 0.000 0.414 241 M N -0.174 119.300 119.600 -0.210 0.000 2.086 241 M HA -0.307 4.173 4.480 -0.000 0.000 0.261 241 M C 2.479 178.681 176.300 -0.163 0.000 1.067 241 M CA 2.007 57.202 55.300 -0.176 0.000 1.116 241 M CB -0.357 32.095 32.600 -0.247 0.000 1.348 241 M HN 0.223 nan 8.290 nan 0.000 0.407 242 Y N 0.985 121.097 120.300 -0.313 0.000 2.128 242 Y HA -0.249 4.301 4.550 0.000 0.000 0.284 242 Y C 2.186 177.968 175.900 -0.197 0.000 1.154 242 Y CA 2.535 60.470 58.100 -0.276 0.000 1.149 242 Y CB -0.837 37.406 38.460 -0.362 0.000 0.976 242 Y HN 0.295 nan 8.280 nan 0.000 0.505 243 T N 1.143 115.729 114.554 0.052 0.000 2.746 243 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 243 T C 2.059 176.768 174.700 0.015 0.000 1.039 243 T CA 1.725 63.846 62.100 0.035 0.000 1.142 243 T CB -0.527 68.297 68.868 -0.073 0.000 0.866 243 T HN 0.307 nan 8.240 nan 0.000 0.444 244 L N 0.103 121.318 121.223 -0.013 0.000 2.093 244 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 244 L C 2.385 179.276 176.870 0.035 0.000 1.085 244 L CA 1.097 55.962 54.840 0.042 0.000 0.755 244 L CB -0.451 41.641 42.059 0.054 0.000 0.904 244 L HN 0.257 nan 8.230 nan 0.000 0.435 245 L N -1.523 119.669 121.223 -0.051 0.000 2.202 245 L HA -0.057 4.283 4.340 -0.000 0.000 0.205 245 L C 2.206 179.015 176.870 -0.102 0.000 1.083 245 L CA 0.346 55.139 54.840 -0.077 0.000 0.790 245 L CB -0.016 41.944 42.059 -0.164 0.000 0.942 245 L HN 0.013 nan 8.230 nan 0.000 0.452 246 V N -0.928 118.867 119.914 -0.198 0.000 2.825 246 V HA 0.209 4.329 4.120 -0.000 0.000 0.246 246 V C 1.630 177.724 176.094 0.001 0.000 1.068 246 V CA 1.168 63.351 62.300 -0.196 0.000 1.088 246 V CB 0.130 31.606 31.823 -0.579 0.000 0.733 246 V HN 0.635 nan 8.190 nan 0.000 0.468 247 G N 1.136 109.975 108.800 0.065 0.000 2.176 247 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.232 247 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.232 247 G C 0.178 175.234 174.900 0.260 0.000 0.986 247 G CA 0.327 45.521 45.100 0.157 0.000 0.643 247 G HN 0.718 nan 8.290 nan 0.000 0.522 248 K N -0.782 119.751 120.400 0.222 0.000 2.556 248 K HA 0.684 5.004 4.320 -0.000 0.000 0.274 248 K C -3.545 173.198 176.600 0.238 0.000 0.966 248 K CA -2.120 54.309 56.287 0.236 0.000 0.865 248 K CB 2.572 35.186 32.500 0.191 0.000 1.444 248 K HN -0.025 nan 8.250 nan 0.000 0.433 249 P HA 0.149 nan 4.420 nan 0.000 0.275 249 P C -2.062 175.149 177.300 -0.148 0.000 1.228 249 P CA -1.403 61.742 63.100 0.074 0.000 0.786 249 P CB 0.316 32.122 31.700 0.177 0.000 0.927 250 P HA -0.043 nan 4.420 nan 0.000 0.221 250 P C 0.212 176.956 177.300 -0.927 0.000 1.150 250 P CA 1.497 63.772 63.100 -1.375 0.000 0.800 250 P CB -0.039 30.399 31.700 -2.103 0.000 0.787 251 F N -0.559 119.301 119.950 -0.151 0.000 2.735 251 F HA 0.307 4.834 4.527 0.000 0.000 0.304 251 F C 0.921 176.740 175.800 0.033 0.000 1.119 251 F CA -0.896 57.099 58.000 -0.008 0.000 1.280 251 F CB -0.138 38.898 39.000 0.060 0.000 0.994 251 F HN -0.167 nan 8.300 nan 0.000 0.520 252 E N 2.116 122.393 120.200 0.127 0.000 2.376 252 E HA 0.251 4.601 4.350 -0.000 0.000 0.266 252 E C 0.200 176.851 176.600 0.085 0.000 1.009 252 E CA 0.216 56.680 56.400 0.107 0.000 0.902 252 E CB 0.716 30.467 29.700 0.085 0.000 0.972 252 E HN 0.319 nan 8.360 nan 0.000 0.439 253 T N 0.006 114.599 114.554 0.065 0.000 2.716 253 T HA 0.264 4.614 4.350 -0.000 0.000 0.286 253 T C 0.772 175.482 174.700 0.017 0.000 1.052 253 T CA -0.572 61.553 62.100 0.042 0.000 1.024 253 T CB 1.292 70.184 68.868 0.040 0.000 1.349 253 T HN 0.217 nan 8.240 nan 0.000 0.525 254 S N -0.711 114.994 115.700 0.009 0.000 2.406 254 S HA 0.084 4.554 4.470 -0.000 0.000 0.228 254 S C 1.007 175.594 174.600 -0.023 0.000 1.020 254 S CA 0.314 58.512 58.200 -0.002 0.000 0.965 254 S CB -0.384 62.816 63.200 0.000 0.000 0.798 254 S HN 0.855 nan 8.310 nan 0.000 0.488 255 C N 1.838 121.117 119.300 -0.035 0.000 2.329 255 C HA 0.560 5.020 4.460 -0.000 0.000 0.329 255 C C 1.544 176.459 174.990 -0.126 0.000 1.275 255 C CA -1.067 57.909 59.018 -0.070 0.000 1.726 255 C CB 0.207 27.912 27.740 -0.059 0.000 2.291 255 C HN 0.479 nan 8.230 nan 0.000 0.514 256 L N 4.826 125.931 121.223 -0.196 0.000 2.093 256 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 256 L C 2.241 178.708 176.870 -0.672 0.000 1.085 256 L CA 1.945 56.559 54.840 -0.377 0.000 0.755 256 L CB -0.327 41.508 42.059 -0.373 0.000 0.904 256 L HN 0.678 nan 8.230 nan 0.000 0.435 257 K N -0.256 119.870 120.400 -0.456 0.000 2.155 257 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 257 K C 1.969 178.482 176.600 -0.145 0.000 1.052 257 K CA 0.808 56.889 56.287 -0.344 0.000 0.948 257 K CB -0.287 32.126 32.500 -0.146 0.000 0.728 257 K HN 0.408 nan 8.250 nan 0.000 0.448 258 E N 0.384 120.521 120.200 -0.105 0.000 2.150 258 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 258 E C 1.860 178.469 176.600 0.015 0.000 0.985 258 E CA 1.026 57.412 56.400 -0.023 0.000 0.814 258 E CB -0.204 29.489 29.700 -0.012 0.000 0.752 258 E HN 0.232 nan 8.360 nan 0.000 0.466 259 T N 0.908 115.449 114.554 -0.022 0.000 2.777 259 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 259 T C 1.565 176.362 174.700 0.162 0.000 1.040 259 T CA 0.875 63.021 62.100 0.076 0.000 1.141 259 T CB -0.246 68.648 68.868 0.044 0.000 0.868 259 T HN 0.152 nan 8.240 nan 0.000 0.444 260 Y N 0.964 121.253 120.300 -0.019 0.000 2.274 260 Y HA 0.091 4.640 4.550 -0.000 0.000 0.290 260 Y C 2.185 178.043 175.900 -0.070 0.000 1.145 260 Y CA -0.376 57.681 58.100 -0.071 0.000 1.203 260 Y CB -1.056 37.365 38.460 -0.065 0.000 0.984 260 Y HN 0.192 nan 8.280 nan 0.000 0.533 261 L N -0.333 120.967 121.223 0.129 0.000 2.056 261 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 261 L C 2.536 179.451 176.870 0.074 0.000 1.078 261 L CA 1.279 56.163 54.840 0.074 0.000 0.749 261 L CB -0.177 41.918 42.059 0.059 0.000 0.901 261 L HN 0.139 nan 8.230 nan 0.000 0.433 262 R N -0.179 120.389 120.500 0.114 0.000 2.096 262 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 262 R C 2.107 178.493 176.300 0.144 0.000 1.127 262 R CA 1.340 57.557 56.100 0.196 0.000 0.968 262 R CB -0.447 30.047 30.300 0.325 0.000 0.861 262 R HN 0.414 nan 8.270 nan 0.000 0.440 263 I N 1.046 121.544 120.570 -0.121 0.000 2.315 263 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 263 I C 2.702 178.705 176.117 -0.191 0.000 1.117 263 I CA 1.179 62.209 61.300 -0.450 0.000 1.404 263 I CB -0.233 37.449 38.000 -0.530 0.000 1.071 263 I HN 0.121 nan 8.210 nan 0.000 0.419 264 K N 1.572 121.910 120.400 -0.103 0.000 2.097 264 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 264 K C 1.748 178.348 176.600 0.000 0.000 1.050 264 K CA 1.409 57.654 56.287 -0.070 0.000 0.938 264 K CB 0.097 32.571 32.500 -0.044 0.000 0.718 264 K HN 0.257 nan 8.250 nan 0.000 0.442 265 K N 0.343 120.776 120.400 0.054 0.000 2.444 265 K HA 0.032 4.352 4.320 -0.000 0.000 0.193 265 K C 0.143 176.835 176.600 0.154 0.000 1.024 265 K CA 0.056 56.397 56.287 0.089 0.000 1.077 265 K CB 0.011 32.566 32.500 0.092 0.000 0.833 265 K HN 0.246 nan 8.250 nan 0.000 0.517 266 N N 2.319 121.157 118.700 0.231 0.000 2.738 266 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 266 N C -1.084 174.702 175.510 0.460 0.000 1.047 266 N CA 0.293 53.600 53.050 0.428 0.000 0.707 266 N CB -0.584 38.107 38.487 0.340 0.000 0.937 266 N HN 0.369 nan 8.380 nan 0.000 0.545 267 E N 1.474 121.955 120.200 0.469 0.000 1.932 267 E HA 0.135 4.485 4.350 -0.000 0.000 0.259 267 E C -0.901 175.886 176.600 0.312 0.000 1.099 267 E CA -0.466 56.114 56.400 0.299 0.000 0.970 267 E CB 0.122 29.953 29.700 0.218 0.000 1.143 267 E HN 0.399 nan 8.360 nan 0.000 0.441 268 Y N -0.311 119.982 120.300 -0.012 0.000 2.588 268 Y HA 0.634 5.184 4.550 -0.000 0.000 0.343 268 Y C -1.096 174.735 175.900 -0.115 0.000 1.065 268 Y CA -1.380 56.572 58.100 -0.247 0.000 1.038 268 Y CB 0.986 38.991 38.460 -0.759 0.000 1.297 268 Y HN 0.076 nan 8.280 nan 0.000 0.467 269 S N 2.183 117.801 115.700 -0.137 0.000 2.548 269 S HA 0.774 5.244 4.470 -0.000 0.000 0.286 269 S C -1.263 173.400 174.600 0.105 0.000 1.098 269 S CA -0.805 57.311 58.200 -0.140 0.000 0.930 269 S CB 1.572 64.728 63.200 -0.074 0.000 1.070 269 S HN 0.730 nan 8.310 nan 0.000 0.480 270 I N 2.460 123.053 120.570 0.037 0.000 2.321 270 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 270 I C -2.236 173.837 176.117 -0.072 0.000 0.998 270 I CA -2.255 59.065 61.300 0.033 0.000 1.227 270 I CB 1.097 39.098 38.000 0.002 0.000 1.368 270 I HN 0.461 nan 8.210 nan 0.000 0.466 271 P HA 0.031 nan 4.420 nan 0.000 0.267 271 P C 0.296 177.501 177.300 -0.159 0.000 1.201 271 P CA -0.183 62.862 63.100 -0.092 0.000 0.775 271 P CB 0.627 32.287 31.700 -0.066 0.000 0.854 272 K N 1.106 121.485 120.400 -0.036 0.000 2.296 272 K HA -0.104 4.216 4.320 -0.000 0.000 0.200 272 K C 1.741 178.321 176.600 -0.033 0.000 1.048 272 K CA 0.883 57.149 56.287 -0.035 0.000 0.966 272 K CB -0.261 32.245 32.500 0.009 0.000 0.754 272 K HN 0.691 nan 8.250 nan 0.000 0.466 273 H N 0.417 119.464 119.070 -0.039 0.000 2.524 273 H HA 0.041 4.597 4.556 -0.000 0.000 0.282 273 H C 0.657 175.961 175.328 -0.041 0.000 1.016 273 H CA 0.057 56.084 56.048 -0.034 0.000 1.270 273 H CB -0.157 29.587 29.762 -0.031 0.000 1.394 273 H HN -0.087 nan 8.280 nan 0.000 0.568 274 I N 3.579 123.810 120.570 -0.566 0.000 2.618 274 I HA -0.084 4.086 4.170 -0.000 0.000 0.284 274 I C 0.354 176.370 176.117 -0.168 0.000 1.146 274 I CA -0.316 60.763 61.300 -0.369 0.000 1.425 274 I CB -0.061 37.694 38.000 -0.408 0.000 1.383 274 I HN 0.164 nan 8.210 nan 0.000 0.562 275 N N 9.662 128.308 118.700 -0.091 0.000 2.454 275 N HA 0.061 4.801 4.740 -0.000 0.000 0.254 275 N C -1.315 174.168 175.510 -0.046 0.000 1.228 275 N CA -1.075 51.952 53.050 -0.039 0.000 0.900 275 N CB 0.480 38.970 38.487 0.004 0.000 1.089 275 N HN 0.381 nan 8.380 nan 0.000 0.449 276 P HA -0.107 nan 4.420 nan 0.000 0.219 276 P C 1.253 178.539 177.300 -0.023 0.000 1.146 276 P CA 0.806 63.887 63.100 -0.032 0.000 0.808 276 P CB 0.397 32.085 31.700 -0.019 0.000 0.779 277 V N 0.647 120.562 119.914 0.003 0.000 2.379 277 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 277 V C 2.799 178.900 176.094 0.013 0.000 1.044 277 V CA 2.077 64.395 62.300 0.029 0.000 1.036 277 V CB -1.575 30.287 31.823 0.065 0.000 0.664 277 V HN 0.105 nan 8.190 nan 0.000 0.453 278 A N 0.080 122.900 122.820 -0.000 0.000 1.898 278 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 278 A C 2.416 179.839 177.584 -0.268 0.000 1.181 278 A CA 1.910 53.801 52.037 -0.244 0.000 0.620 278 A CB -0.791 18.093 19.000 -0.193 0.000 0.819 278 A HN 0.550 nan 8.150 nan 0.000 0.442 279 A N -0.895 121.829 122.820 -0.159 0.000 1.972 279 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 279 A C 2.445 179.982 177.584 -0.078 0.000 1.169 279 A CA 2.131 54.095 52.037 -0.121 0.000 0.635 279 A CB -0.822 18.120 19.000 -0.096 0.000 0.810 279 A HN 0.521 nan 8.150 nan 0.000 0.446 280 S N -0.894 114.765 115.700 -0.068 0.000 2.368 280 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 280 S C 1.893 176.466 174.600 -0.046 0.000 1.029 280 S CA 1.397 59.575 58.200 -0.036 0.000 0.988 280 S CB -0.381 62.809 63.200 -0.017 0.000 0.838 280 S HN 0.486 nan 8.310 nan 0.000 0.462 281 L N 1.744 122.910 121.223 -0.096 0.000 2.093 281 L HA 0.128 4.468 4.340 -0.000 0.000 0.208 281 L C 1.953 178.745 176.870 -0.130 0.000 1.085 281 L CA 1.559 56.332 54.840 -0.112 0.000 0.755 281 L CB -0.697 41.246 42.059 -0.193 0.000 0.904 281 L HN 0.389 nan 8.230 nan 0.000 0.435 282 I N -0.739 119.729 120.570 -0.170 0.000 2.208 282 I HA -0.366 3.804 4.170 -0.000 0.000 0.245 282 I C 2.500 178.584 176.117 -0.055 0.000 1.097 282 I CA 1.526 62.741 61.300 -0.142 0.000 1.363 282 I CB -0.325 37.614 38.000 -0.101 0.000 1.051 282 I HN 0.406 nan 8.210 nan 0.000 0.413 283 Q N 0.410 120.224 119.800 0.023 0.000 2.167 283 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 283 Q C 2.206 178.250 176.000 0.074 0.000 0.970 283 Q CA 1.243 57.109 55.803 0.105 0.000 0.855 283 Q CB -0.008 28.777 28.738 0.079 0.000 0.911 283 Q HN 0.465 nan 8.270 nan 0.000 0.438 284 K N 0.136 120.555 120.400 0.030 0.000 2.057 284 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 284 K C 1.976 178.602 176.600 0.045 0.000 1.050 284 K CA 1.161 57.472 56.287 0.040 0.000 0.935 284 K CB -0.008 32.508 32.500 0.027 0.000 0.715 284 K HN 0.244 nan 8.250 nan 0.000 0.439 285 M N 0.423 120.021 119.600 -0.003 0.000 2.419 285 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 285 M C 1.098 177.389 176.300 -0.015 0.000 1.082 285 M CA 1.032 56.324 55.300 -0.014 0.000 1.119 285 M CB 0.169 32.715 32.600 -0.091 0.000 1.398 285 M HN 0.059 nan 8.290 nan 0.000 0.453 286 L N 0.477 121.656 121.223 -0.073 0.000 2.978 286 L HA 0.208 4.548 4.340 -0.000 0.000 0.239 286 L C -0.021 177.010 176.870 0.270 0.000 1.293 286 L CA -0.250 54.499 54.840 -0.152 0.000 1.085 286 L CB -0.209 41.514 42.059 -0.561 0.000 1.432 286 L HN 0.254 nan 8.230 nan 0.000 0.512 287 Q N -0.494 119.480 119.800 0.291 0.000 2.293 287 Q HA 0.137 4.477 4.340 -0.000 0.000 0.251 287 Q C 1.014 177.194 176.000 0.300 0.000 0.930 287 Q CA -0.222 55.744 55.803 0.272 0.000 0.893 287 Q CB 1.846 30.686 28.738 0.170 0.000 1.215 287 Q HN 0.173 nan 8.270 nan 0.000 0.425 288 T N 0.290 114.970 114.554 0.211 0.000 2.737 288 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 288 T C 0.351 175.065 174.700 0.022 0.000 1.038 288 T CA 1.049 63.198 62.100 0.083 0.000 1.144 288 T CB -0.098 68.805 68.868 0.058 0.000 0.866 288 T HN 0.548 nan 8.240 nan 0.000 0.434 289 D N 2.096 122.527 120.400 0.051 0.000 2.382 289 D HA 0.089 4.729 4.640 -0.000 0.000 0.259 289 D C -1.741 174.589 176.300 0.050 0.000 1.224 289 D CA -2.210 51.810 54.000 0.035 0.000 0.894 289 D CB 1.338 42.163 40.800 0.041 0.000 1.127 289 D HN 0.044 nan 8.370 nan 0.000 0.487 290 P HA -0.113 nan 4.420 nan 0.000 0.218 290 P C 1.202 178.541 177.300 0.066 0.000 1.149 290 P CA 1.302 64.432 63.100 0.050 0.000 0.817 290 P CB -0.034 31.680 31.700 0.024 0.000 0.785 291 T N -3.278 111.307 114.554 0.051 0.000 2.995 291 T HA 0.054 4.404 4.350 -0.000 0.000 0.269 291 T C 1.815 176.548 174.700 0.056 0.000 1.091 291 T CA 0.973 63.104 62.100 0.052 0.000 1.128 291 T CB -0.922 67.969 68.868 0.038 0.000 0.891 291 T HN 0.002 nan 8.240 nan 0.000 0.492 292 A N 1.258 124.115 122.820 0.061 0.000 2.067 292 A HA 0.265 4.585 4.320 -0.000 0.000 0.217 292 A C 1.530 179.158 177.584 0.073 0.000 1.156 292 A CA -0.154 51.921 52.037 0.063 0.000 0.683 292 A CB -0.356 18.684 19.000 0.066 0.000 0.808 292 A HN 0.494 nan 8.150 nan 0.000 0.455 293 R N 0.499 121.052 120.500 0.089 0.000 2.694 293 R HA 0.277 4.617 4.340 -0.000 0.000 0.268 293 R C -2.488 173.858 176.300 0.076 0.000 1.061 293 R CA -1.411 54.745 56.100 0.094 0.000 1.133 293 R CB -0.099 30.276 30.300 0.124 0.000 1.020 293 R HN 0.182 nan 8.270 nan 0.000 0.475 294 P HA 0.025 nan 4.420 nan 0.000 0.274 294 P C -0.390 176.946 177.300 0.060 0.000 1.231 294 P CA -0.359 62.775 63.100 0.055 0.000 0.790 294 P CB 0.672 32.401 31.700 0.049 0.000 0.951 295 T N -1.014 113.569 114.554 0.048 0.000 2.754 295 T HA 0.148 4.498 4.350 -0.000 0.000 0.286 295 T C 1.205 175.911 174.700 0.011 0.000 0.997 295 T CA -0.407 61.720 62.100 0.045 0.000 0.982 295 T CB 0.196 69.078 68.868 0.025 0.000 1.027 295 T HN 0.179 nan 8.240 nan 0.000 0.529 296 I N 1.053 121.610 120.570 -0.022 0.000 2.394 296 I HA -0.053 4.117 4.170 -0.000 0.000 0.251 296 I C 2.042 178.108 176.117 -0.084 0.000 1.136 296 I CA 1.357 62.598 61.300 -0.099 0.000 1.425 296 I CB -0.654 37.183 38.000 -0.271 0.000 1.079 296 I HN 0.694 nan 8.210 nan 0.000 0.425 297 N N -0.216 118.447 118.700 -0.062 0.000 2.494 297 N HA -0.092 4.648 4.740 -0.000 0.000 0.182 297 N C 1.287 176.777 175.510 -0.033 0.000 1.076 297 N CA 0.402 53.420 53.050 -0.052 0.000 0.908 297 N CB 0.069 38.529 38.487 -0.045 0.000 0.967 297 N HN 0.484 nan 8.380 nan 0.000 0.449 298 E N 0.191 120.382 120.200 -0.015 0.000 2.318 298 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 298 E C 1.320 177.933 176.600 0.022 0.000 0.998 298 E CA 0.163 56.568 56.400 0.008 0.000 0.859 298 E CB 0.265 29.979 29.700 0.023 0.000 0.812 298 E HN 0.165 nan 8.360 nan 0.000 0.492 299 L N 0.644 121.872 121.223 0.008 0.000 2.017 299 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 299 L C 2.089 178.992 176.870 0.056 0.000 1.073 299 L CA 1.590 56.466 54.840 0.060 0.000 0.745 299 L CB -0.549 41.529 42.059 0.030 0.000 0.894 299 L HN 0.186 nan 8.230 nan 0.000 0.432 300 L N -0.594 120.534 121.223 -0.157 0.000 2.376 300 L HA -0.119 4.221 4.340 -0.000 0.000 0.219 300 L C 1.522 178.370 176.870 -0.038 0.000 1.133 300 L CA 0.436 55.077 54.840 -0.331 0.000 0.816 300 L CB -0.499 41.336 42.059 -0.374 0.000 0.933 300 L HN 0.370 nan 8.230 nan 0.000 0.449 301 N N -0.172 118.543 118.700 0.026 0.000 2.461 301 N HA -0.043 4.697 4.740 -0.000 0.000 0.188 301 N C 0.279 175.858 175.510 0.115 0.000 1.134 301 N CA 0.261 53.347 53.050 0.059 0.000 0.878 301 N CB -0.068 38.438 38.487 0.031 0.000 0.972 301 N HN 0.361 nan 8.380 nan 0.000 0.456 302 D N 0.723 121.241 120.400 0.196 0.000 2.382 302 D HA -0.027 4.613 4.640 -0.000 0.000 0.240 302 D C 1.227 177.648 176.300 0.202 0.000 1.146 302 D CA -0.052 54.072 54.000 0.206 0.000 0.897 302 D CB 1.255 42.211 40.800 0.260 0.000 1.197 302 D HN 0.016 nan 8.370 nan 0.000 0.432 303 E N 2.074 122.353 120.200 0.130 0.000 2.160 303 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 303 E C 1.540 178.182 176.600 0.070 0.000 0.991 303 E CA 0.599 57.051 56.400 0.087 0.000 0.810 303 E CB -0.106 29.630 29.700 0.061 0.000 0.742 303 E HN 0.646 nan 8.360 nan 0.000 0.466 304 F N 0.145 120.041 119.950 -0.090 0.000 2.120 304 F HA -0.235 4.292 4.527 -0.000 0.000 0.300 304 F C 1.388 176.980 175.800 -0.347 0.000 1.095 304 F CA 1.619 59.457 58.000 -0.269 0.000 1.249 304 F CB -0.304 38.433 39.000 -0.438 0.000 0.995 304 F HN 0.029 nan 8.300 nan 0.000 0.480 305 F N -0.078 119.795 119.950 -0.128 0.000 2.220 305 F HA -0.027 4.500 4.527 -0.000 0.000 0.290 305 F C 2.788 178.493 175.800 -0.159 0.000 1.080 305 F CA 1.508 59.375 58.000 -0.222 0.000 1.318 305 F CB -1.406 37.545 39.000 -0.082 0.000 1.063 305 F HN -0.028 nan 8.300 nan 0.000 0.498 306 T N -2.807 111.810 114.554 0.105 0.000 2.995 306 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 306 T C 1.717 176.420 174.700 0.004 0.000 1.091 306 T CA 1.134 63.265 62.100 0.050 0.000 1.128 306 T CB -0.639 68.263 68.868 0.058 0.000 0.891 306 T HN 0.245 nan 8.240 nan 0.000 0.492 307 S N -0.036 115.649 115.700 -0.025 0.000 2.540 307 S HA 0.536 5.006 4.470 -0.000 0.000 0.218 307 S C 0.815 175.377 174.600 -0.064 0.000 0.977 307 S CA -0.296 57.884 58.200 -0.032 0.000 0.918 307 S CB 0.128 63.316 63.200 -0.020 0.000 0.806 307 S HN 0.754 nan 8.310 nan 0.000 0.496 308 G N 0.200 108.933 108.800 -0.112 0.000 2.569 308 G HA2 0.502 4.462 3.960 -0.000 0.000 0.300 308 G HA3 0.502 4.462 3.960 -0.000 0.000 0.300 308 G C -1.652 173.198 174.900 -0.084 0.000 1.269 308 G CA -1.005 44.013 45.100 -0.136 0.000 0.959 308 G HN 0.255 nan 8.290 nan 0.000 0.478 309 Y N 1.079 121.257 120.300 -0.204 0.000 2.537 309 Y HA 0.493 5.043 4.550 0.000 0.000 0.339 309 Y C 0.006 175.757 175.900 -0.249 0.000 1.066 309 Y CA -0.972 57.001 58.100 -0.212 0.000 1.357 309 Y CB 0.178 38.490 38.460 -0.247 0.000 1.175 309 Y HN 0.231 nan 8.280 nan 0.000 0.525 310 I N 10.164 130.401 120.570 -0.554 0.000 2.330 310 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 310 I C -2.055 173.593 176.117 -0.782 0.000 1.025 310 I CA -2.174 58.786 61.300 -0.566 0.000 1.197 310 I CB 1.036 38.906 38.000 -0.217 0.000 1.358 310 I HN 0.530 nan 8.210 nan 0.000 0.467 311 P HA 0.039 nan 4.420 nan 0.000 0.269 311 P C 0.502 177.721 177.300 -0.136 0.000 1.209 311 P CA -0.129 62.600 63.100 -0.619 0.000 0.776 311 P CB 1.230 32.644 31.700 -0.477 0.000 0.876 312 A N 3.730 126.536 122.820 -0.024 0.000 2.014 312 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 312 A C 1.124 178.790 177.584 0.137 0.000 1.163 312 A CA 1.109 53.186 52.037 0.066 0.000 0.652 312 A CB -0.351 18.686 19.000 0.062 0.000 0.808 312 A HN 0.751 nan 8.150 nan 0.000 0.449 313 R N -2.307 118.218 120.500 0.042 0.000 2.733 313 R HA 0.691 5.031 4.340 -0.000 0.000 0.272 313 R C -2.028 174.129 176.300 -0.237 0.000 1.029 313 R CA -0.887 55.187 56.100 -0.042 0.000 0.888 313 R CB 0.571 30.891 30.300 0.033 0.000 1.251 313 R HN 0.056 nan 8.270 nan 0.000 0.464 314 L N 1.628 122.635 121.223 -0.360 0.000 2.341 314 L HA 0.564 4.904 4.340 -0.000 0.000 0.278 314 L C -2.127 174.671 176.870 -0.119 0.000 1.005 314 L CA -2.325 52.347 54.840 -0.280 0.000 0.818 314 L CB 2.167 43.944 42.059 -0.471 0.000 1.259 314 L HN 0.551 nan 8.230 nan 0.000 0.418 315 P HA 0.103 nan 4.420 nan 0.000 0.272 315 P C 0.916 178.198 177.300 -0.029 0.000 1.230 315 P CA -0.484 62.591 63.100 -0.041 0.000 0.788 315 P CB 1.230 32.902 31.700 -0.047 0.000 0.949 316 I N 1.405 121.971 120.570 -0.007 0.000 2.423 316 I HA -0.197 3.973 4.170 -0.000 0.000 0.254 316 I C 2.233 178.351 176.117 0.001 0.000 1.151 316 I CA 2.159 63.465 61.300 0.009 0.000 1.421 316 I CB -1.892 36.117 38.000 0.014 0.000 1.079 316 I HN 0.466 nan 8.210 nan 0.000 0.431 317 T N -2.239 112.304 114.554 -0.018 0.000 2.897 317 T HA -0.183 4.167 4.350 -0.000 0.000 0.271 317 T C 1.950 176.632 174.700 -0.030 0.000 1.084 317 T CA 1.058 63.141 62.100 -0.028 0.000 1.123 317 T CB -1.140 67.700 68.868 -0.046 0.000 0.865 317 T HN 0.310 nan 8.240 nan 0.000 0.496 318 C N 0.808 120.090 119.300 -0.031 0.000 2.437 318 C HA 0.250 4.710 4.460 -0.000 0.000 0.283 318 C C 2.580 177.592 174.990 0.037 0.000 1.424 318 C CA -0.099 58.910 59.018 -0.014 0.000 1.782 318 C CB -1.705 26.023 27.740 -0.020 0.000 1.833 318 C HN 0.582 nan 8.230 nan 0.000 0.532 319 L N -0.302 120.944 121.223 0.039 0.000 2.275 319 L HA -0.103 4.237 4.340 -0.000 0.000 0.215 319 L C 2.532 179.415 176.870 0.023 0.000 1.119 319 L CA 1.446 56.312 54.840 0.045 0.000 0.790 319 L CB -0.380 41.703 42.059 0.041 0.000 0.919 319 L HN 0.333 nan 8.230 nan 0.000 0.443 320 T N -1.816 112.742 114.554 0.008 0.000 3.010 320 T HA 0.370 4.720 4.350 -0.000 0.000 0.253 320 T C 0.332 175.024 174.700 -0.013 0.000 0.939 320 T CA -0.110 61.988 62.100 -0.003 0.000 0.910 320 T CB 0.658 69.524 68.868 -0.004 0.000 1.226 320 T HN -0.107 nan 8.240 nan 0.000 0.508 321 I N 2.573 123.130 120.570 -0.021 0.000 2.499 321 I HA 0.400 4.570 4.170 -0.000 0.000 0.288 321 I C -2.680 173.407 176.117 -0.051 0.000 1.048 321 I CA -2.641 58.638 61.300 -0.035 0.000 1.062 321 I CB 2.593 40.567 38.000 -0.043 0.000 1.238 321 I HN -0.099 nan 8.210 nan 0.000 0.426 322 P HA 0.101 nan 4.420 nan 0.000 0.264 322 P C -2.460 174.755 177.300 -0.141 0.000 1.193 322 P CA -0.770 62.293 63.100 -0.062 0.000 0.763 322 P CB -0.268 31.413 31.700 -0.032 0.000 0.810 323 P HA 0.302 nan 4.420 nan 0.000 0.279 323 P C 0.133 177.132 177.300 -0.503 0.000 1.239 323 P CA -0.333 62.451 63.100 -0.528 0.000 0.789 323 P CB 1.339 32.439 31.700 -0.999 0.000 0.933 324 R N 1.215 121.487 120.500 -0.381 0.000 2.290 324 R HA 0.315 4.655 4.340 -0.000 0.000 0.197 324 R C 0.114 176.410 176.300 -0.007 0.000 0.913 324 R CA -0.159 55.858 56.100 -0.139 0.000 1.040 324 R CB -0.857 29.400 30.300 -0.072 0.000 0.992 324 R HN 0.434 nan 8.270 nan 0.000 0.500 325 F N 0.371 120.331 119.950 0.017 0.000 2.983 325 F HA -0.285 4.242 4.527 -0.000 0.000 0.288 325 F C -0.240 175.534 175.800 -0.045 0.000 0.980 325 F CA 0.073 58.085 58.000 0.020 0.000 0.965 325 F CB -2.132 36.925 39.000 0.095 0.000 0.967 325 F HN -0.151 nan 8.300 nan 0.000 0.800 326 S N 0.654 116.389 115.700 0.057 0.000 2.585 326 S HA 0.245 4.715 4.470 -0.000 0.000 0.273 326 S C 1.217 175.823 174.600 0.010 0.000 1.339 326 S CA -0.458 57.752 58.200 0.017 0.000 1.028 326 S CB 1.429 64.624 63.200 -0.007 0.000 0.906 326 S HN 0.378 nan 8.310 nan 0.000 0.528 327 I N 1.615 122.177 120.570 -0.013 0.000 2.761 327 I HA 0.189 4.359 4.170 -0.000 0.000 0.261 327 I C 0.676 176.787 176.117 -0.011 0.000 1.198 327 I CA 0.770 62.056 61.300 -0.023 0.000 1.482 327 I CB -0.307 37.672 38.000 -0.036 0.000 1.100 327 I HN 0.713 nan 8.210 nan 0.000 0.445 328 A N -0.643 122.172 122.820 -0.008 0.000 2.605 328 A HA 0.670 4.990 4.320 -0.000 0.000 0.294 328 A C -2.601 174.979 177.584 -0.007 0.000 1.062 328 A CA -0.999 51.035 52.037 -0.006 0.000 0.682 328 A CB -0.166 18.829 19.000 -0.007 0.000 1.278 328 A HN -0.037 nan 8.150 nan 0.000 0.410 329 P HA 0.429 nan 4.420 nan 0.000 0.268 329 P C -0.138 177.156 177.300 -0.010 0.000 1.204 329 P CA 0.288 63.383 63.100 -0.009 0.000 0.768 329 P CB 0.818 32.514 31.700 -0.007 0.000 0.842 330 S N 0.000 115.693 115.700 -0.011 0.000 2.498 330 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 330 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 330 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 330 S HN 0.000 nan 8.310 nan 0.000 0.517