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 3hdy_1_F DATA FIRST_RESID 28 DATA SEQUENCE KGFDYLIVGA GFAGSVLAER LASSGQRVLI VDRRPHIGGN AYDCYDDAGV DATA SEQUENCE LIHPYGPHIF HTNSKDVFEY LSRFTEWRPY QHRVLASVDG QLLPIPINLD DATA SEQUENCE TVNRLYGLNL TSFQVEEFFA SVAEKVEQVR TSEDVVVSKV GRDLYNKFFR DATA SEQUENCE GYTRKQWGLD PSELDASVTA RVPTRTNRDN RYFADTYQAM PLHGYTRMFQ DATA SEQUENCE NMLSSPNIKV MLNTDYREIA DFIPFQHMIY TGPVDAFFDF CYGKLPYRSL DATA SEQUENCE EFRHETHDTE QLLPTGTVNY PNDYAYTRVS EFKHITGQRH HQTSVVYEYP DATA SEQUENCE RAEGDPYYPV PRPENAELYK KYEALADAAQ DVTFVGRLAT YRYYNMDQVV DATA SEQUENCE AQALATFRRL QG 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.561 176.600 -0.064 0.000 0.988 28 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 28 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 29 G N 1.403 110.130 108.800 -0.122 0.000 2.331 29 G HA2 0.003 3.963 3.960 -0.000 0.000 0.479 29 G HA3 0.003 3.963 3.960 -0.000 0.000 0.479 29 G C -1.527 173.248 174.900 -0.208 0.000 1.262 29 G CA -1.072 43.936 45.100 -0.154 0.000 1.029 29 G HN -0.024 nan 8.290 nan 0.000 0.487 30 F N 0.712 120.727 119.950 0.108 0.000 2.379 30 F HA 0.411 4.938 4.527 -0.000 0.000 0.332 30 F C 1.445 177.307 175.800 0.103 0.000 1.096 30 F CA -0.408 57.662 58.000 0.117 0.000 1.105 30 F CB 1.463 40.547 39.000 0.140 0.000 1.189 30 F HN 0.411 nan 8.300 nan 0.000 0.515 31 D N 0.982 121.556 120.400 0.290 0.000 2.224 31 D HA -0.118 4.522 4.640 -0.000 0.000 0.205 31 D C -0.536 175.686 176.300 -0.131 0.000 0.965 31 D CA 1.719 55.763 54.000 0.073 0.000 0.852 31 D CB 0.077 40.960 40.800 0.139 0.000 0.947 31 D HN 0.313 nan 8.370 nan 0.000 0.494 32 Y N -0.705 119.750 120.300 0.257 0.000 2.479 32 Y HA 0.344 4.894 4.550 -0.000 0.000 0.338 32 Y C -0.806 175.117 175.900 0.039 0.000 1.055 32 Y CA -1.097 57.115 58.100 0.186 0.000 1.023 32 Y CB 1.902 40.431 38.460 0.115 0.000 1.287 32 Y HN -0.290 nan 8.280 nan 0.000 0.447 33 L N 5.209 126.472 121.223 0.068 0.000 2.276 33 L HA 0.607 4.947 4.340 -0.000 0.000 0.286 33 L C -1.179 175.591 176.870 -0.167 0.000 1.024 33 L CA -0.318 54.360 54.840 -0.271 0.000 0.826 33 L CB 0.260 41.769 42.059 -0.916 0.000 1.211 33 L HN 0.519 nan 8.230 nan 0.000 0.422 34 I N 6.156 126.634 120.570 -0.155 0.000 2.312 34 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 34 I C -0.525 175.481 176.117 -0.186 0.000 1.008 34 I CA -0.846 60.372 61.300 -0.137 0.000 1.226 34 I CB 1.532 39.463 38.000 -0.116 0.000 1.371 34 I HN 0.247 nan 8.210 nan 0.000 0.468 35 V N 5.389 125.174 119.914 -0.215 0.000 2.432 35 V HA 0.730 4.850 4.120 -0.000 0.000 0.275 35 V C 0.587 176.505 176.094 -0.292 0.000 1.043 35 V CA -0.422 61.727 62.300 -0.252 0.000 0.925 35 V CB 0.716 32.353 31.823 -0.311 0.000 0.985 35 V HN 1.067 nan 8.190 nan 0.000 0.466 36 G N 3.856 112.508 108.800 -0.246 0.000 3.190 36 G HA2 0.255 4.215 3.960 -0.000 0.000 0.686 36 G HA3 0.255 4.215 3.960 -0.000 0.000 0.686 36 G C 0.044 174.818 174.900 -0.211 0.000 1.033 36 G CA -0.163 44.789 45.100 -0.247 0.000 0.797 36 G HN 1.585 nan 8.290 nan 0.000 0.567 37 A N 1.979 124.661 122.820 -0.230 0.000 2.500 37 A HA 0.743 5.063 4.320 -0.000 0.000 0.267 37 A C 1.689 179.107 177.584 -0.277 0.000 1.290 37 A CA 1.300 53.203 52.037 -0.223 0.000 0.928 37 A CB -0.177 18.679 19.000 -0.240 0.000 1.066 37 A HN 2.217 nan 8.150 nan 0.000 0.516 38 G N -0.972 107.684 108.800 -0.239 0.000 2.479 38 G HA2 0.291 4.251 3.960 -0.000 0.000 0.275 38 G HA3 0.291 4.251 3.960 -0.000 0.000 0.275 38 G C 0.673 175.574 174.900 0.002 0.000 1.421 38 G CA -0.193 44.773 45.100 -0.223 0.000 1.059 38 G HN 0.177 nan 8.290 nan 0.000 0.535 39 F N 0.777 120.848 119.950 0.201 0.000 2.051 39 F HA -0.065 4.462 4.527 -0.000 0.000 0.296 39 F C 3.135 179.013 175.800 0.130 0.000 1.122 39 F CA 1.942 60.106 58.000 0.274 0.000 1.201 39 F CB -0.450 38.695 39.000 0.242 0.000 0.978 39 F HN 0.353 nan 8.300 nan 0.000 0.472 40 A N 0.388 123.376 122.820 0.279 0.000 1.869 40 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 40 A C 2.489 180.113 177.584 0.067 0.000 1.203 40 A CA 2.334 54.460 52.037 0.148 0.000 0.638 40 A CB -1.727 17.330 19.000 0.095 0.000 0.831 40 A HN 0.456 nan 8.150 nan 0.000 0.450 41 G N -1.628 107.177 108.800 0.009 0.000 2.402 41 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.216 41 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.216 41 G C 1.839 176.716 174.900 -0.038 0.000 1.162 41 G CA 1.258 46.328 45.100 -0.049 0.000 0.777 41 G HN 0.493 nan 8.290 nan 0.000 0.539 42 S N -0.109 115.594 115.700 0.005 0.000 2.368 42 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 42 S C 2.554 177.133 174.600 -0.035 0.000 1.030 42 S CA 1.201 59.400 58.200 -0.000 0.000 0.999 42 S CB -0.223 63.051 63.200 0.125 0.000 0.844 42 S HN 0.183 nan 8.310 nan 0.000 0.459 43 V N 1.763 121.699 119.914 0.036 0.000 2.343 43 V HA -0.128 3.992 4.120 -0.000 0.000 0.247 43 V C 2.152 178.209 176.094 -0.063 0.000 1.051 43 V CA 1.457 63.783 62.300 0.043 0.000 1.036 43 V CB -0.635 31.264 31.823 0.127 0.000 0.654 43 V HN 0.381 nan 8.190 nan 0.000 0.451 44 L N -0.061 121.123 121.223 -0.065 0.000 2.141 44 L HA -0.120 4.219 4.340 -0.000 0.000 0.209 44 L C 2.619 179.391 176.870 -0.163 0.000 1.094 44 L CA 1.339 56.108 54.840 -0.118 0.000 0.763 44 L CB -0.608 41.406 42.059 -0.075 0.000 0.908 44 L HN 0.347 nan 8.230 nan 0.000 0.437 45 A N -0.602 122.141 122.820 -0.128 0.000 1.873 45 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 45 A C 2.328 179.836 177.584 -0.127 0.000 1.186 45 A CA 1.636 53.599 52.037 -0.123 0.000 0.616 45 A CB -0.466 18.470 19.000 -0.106 0.000 0.823 45 A HN 0.368 nan 8.150 nan 0.000 0.442 46 E N -0.078 120.037 120.200 -0.142 0.000 2.150 46 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 46 E C 2.142 178.658 176.600 -0.140 0.000 0.985 46 E CA 0.786 57.107 56.400 -0.132 0.000 0.814 46 E CB -0.175 29.410 29.700 -0.192 0.000 0.752 46 E HN 0.405 nan 8.360 nan 0.000 0.466 47 R N 0.068 120.395 120.500 -0.287 0.000 2.057 47 R HA -0.061 4.279 4.340 -0.000 0.000 0.229 47 R C 2.483 178.500 176.300 -0.472 0.000 1.136 47 R CA 0.442 56.148 56.100 -0.655 0.000 0.952 47 R CB -0.976 28.474 30.300 -1.417 0.000 0.848 47 R HN 0.195 nan 8.270 nan 0.000 0.430 48 L N 0.976 122.042 121.223 -0.261 0.000 1.990 48 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 48 L C 2.529 179.422 176.870 0.038 0.000 1.072 48 L CA 2.096 56.930 54.840 -0.010 0.000 0.755 48 L CB -1.484 40.491 42.059 -0.140 0.000 0.889 48 L HN 0.178 nan 8.230 nan 0.000 0.432 49 A N -0.762 122.054 122.820 -0.006 0.000 1.940 49 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 49 A C 2.501 180.110 177.584 0.041 0.000 1.176 49 A CA 2.168 54.225 52.037 0.032 0.000 0.631 49 A CB -0.883 18.121 19.000 0.007 0.000 0.814 49 A HN 0.580 nan 8.150 nan 0.000 0.446 50 S N 0.211 115.917 115.700 0.011 0.000 2.423 50 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 50 S C 1.704 176.349 174.600 0.075 0.000 1.014 50 S CA 1.517 59.738 58.200 0.035 0.000 0.965 50 S CB -0.686 62.522 63.200 0.014 0.000 0.785 50 S HN 0.961 nan 8.310 nan 0.000 0.495 51 S N -0.358 115.410 115.700 0.113 0.000 2.597 51 S HA 0.549 5.019 4.470 -0.000 0.000 0.224 51 S C 1.401 176.082 174.600 0.135 0.000 0.955 51 S CA 0.265 58.561 58.200 0.161 0.000 0.933 51 S CB -0.258 63.108 63.200 0.276 0.000 0.788 51 S HN 1.424 nan 8.310 nan 0.000 0.488 52 G N 0.648 109.516 108.800 0.114 0.000 2.194 52 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.236 52 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.236 52 G C -0.122 174.857 174.900 0.131 0.000 0.987 52 G CA -0.265 44.899 45.100 0.107 0.000 0.635 52 G HN 0.516 nan 8.290 nan 0.000 0.520 53 Q N 0.855 120.755 119.800 0.166 0.000 2.313 53 Q HA 0.302 4.642 4.340 -0.000 0.000 0.266 53 Q C 0.637 176.766 176.000 0.215 0.000 0.989 53 Q CA 0.096 56.035 55.803 0.227 0.000 0.890 53 Q CB 0.606 29.541 28.738 0.329 0.000 1.200 53 Q HN 0.460 nan 8.270 nan 0.000 0.396 54 R N 1.600 122.246 120.500 0.242 0.000 2.248 54 R HA 0.311 4.651 4.340 -0.000 0.000 0.328 54 R C -0.523 175.997 176.300 0.366 0.000 1.067 54 R CA -0.199 56.075 56.100 0.290 0.000 0.924 54 R CB 0.479 30.957 30.300 0.296 0.000 1.013 54 R HN 0.287 nan 8.270 nan 0.000 0.454 55 V N 4.981 125.029 119.914 0.223 0.000 2.628 55 V HA 0.353 4.473 4.120 -0.000 0.000 0.306 55 V C -0.570 175.372 176.094 -0.253 0.000 1.045 55 V CA -0.980 61.360 62.300 0.067 0.000 0.905 55 V CB 1.951 33.791 31.823 0.029 0.000 0.997 55 V HN 0.480 nan 8.190 nan 0.000 0.436 56 L N 5.712 126.623 121.223 -0.520 0.000 2.316 56 L HA 0.655 4.995 4.340 -0.000 0.000 0.280 56 L C -0.791 175.852 176.870 -0.378 0.000 1.006 56 L CA 0.040 54.441 54.840 -0.732 0.000 0.836 56 L CB 1.108 42.355 42.059 -1.353 0.000 1.221 56 L HN 0.666 nan 8.230 nan 0.000 0.418 57 I N 5.411 125.820 120.570 -0.269 0.000 2.354 57 I HA 0.583 4.753 4.170 -0.000 0.000 0.292 57 I C -1.168 174.837 176.117 -0.185 0.000 0.989 57 I CA -0.576 60.604 61.300 -0.200 0.000 1.188 57 I CB 1.675 39.581 38.000 -0.157 0.000 1.342 57 I HN 0.527 nan 8.210 nan 0.000 0.457 58 V N 7.439 127.248 119.914 -0.176 0.000 2.769 58 V HA 0.637 4.756 4.120 -0.000 0.000 0.312 58 V C -1.313 174.692 176.094 -0.149 0.000 1.061 58 V CA -0.213 61.998 62.300 -0.147 0.000 0.931 58 V CB 2.064 33.815 31.823 -0.120 0.000 1.010 58 V HN 0.810 nan 8.190 nan 0.000 0.433 59 D N 3.446 123.759 120.400 -0.146 0.000 2.837 59 D HA 0.295 4.935 4.640 -0.000 0.000 0.220 59 D C 0.624 176.834 176.300 -0.149 0.000 1.236 59 D CA -0.481 53.416 54.000 -0.172 0.000 0.838 59 D CB 2.252 42.903 40.800 -0.249 0.000 1.647 59 D HN 0.705 nan 8.370 nan 0.000 0.486 60 R N 2.306 122.730 120.500 -0.127 0.000 2.189 60 R HA 0.069 4.409 4.340 -0.000 0.000 0.218 60 R C 0.393 176.610 176.300 -0.138 0.000 1.074 60 R CA 0.275 56.318 56.100 -0.096 0.000 0.991 60 R CB 0.184 30.452 30.300 -0.054 0.000 0.883 60 R HN 0.159 nan 8.270 nan 0.000 0.457 61 R N 1.350 121.710 120.500 -0.232 0.000 2.582 61 R HA 0.132 4.472 4.340 -0.000 0.000 0.271 61 R C -1.900 174.196 176.300 -0.339 0.000 1.078 61 R CA -1.849 54.053 56.100 -0.329 0.000 1.127 61 R CB 0.541 30.475 30.300 -0.609 0.000 1.038 61 R HN 0.018 nan 8.270 nan 0.000 0.500 62 P HA -0.012 nan 4.420 nan 0.000 0.252 62 P C -1.211 175.990 177.300 -0.165 0.000 1.265 62 P CA 0.694 63.704 63.100 -0.151 0.000 0.775 62 P CB -0.029 31.637 31.700 -0.056 0.000 1.128 63 H N -2.138 116.749 119.070 -0.305 0.000 3.016 63 H HA 0.492 5.048 4.556 -0.000 0.000 0.362 63 H C -0.124 174.989 175.328 -0.358 0.000 1.233 63 H CA -1.516 54.289 56.048 -0.406 0.000 1.124 63 H CB 0.405 29.607 29.762 -0.933 0.000 1.850 63 H HN -0.193 nan 8.280 nan 0.000 0.549 64 I N -0.829 119.660 120.570 -0.136 0.000 2.886 64 I HA 0.600 4.770 4.170 -0.000 0.000 0.299 64 I C 0.950 176.902 176.117 -0.275 0.000 1.044 64 I CA 0.194 61.364 61.300 -0.217 0.000 1.310 64 I CB 0.895 38.804 38.000 -0.153 0.000 1.441 64 I HN 1.143 nan 8.210 nan 0.000 0.578 65 G N 1.869 110.246 108.800 -0.704 0.000 2.201 65 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.212 65 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.212 65 G C 0.866 175.337 174.900 -0.716 0.000 0.994 65 G CA 0.123 44.435 45.100 -1.312 0.000 0.644 65 G HN 2.030 nan 8.290 nan 0.000 0.508 66 G N 0.921 109.480 108.800 -0.402 0.000 2.634 66 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.309 66 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.309 66 G C 0.902 175.613 174.900 -0.315 0.000 1.265 66 G CA 1.139 46.053 45.100 -0.309 0.000 0.998 66 G HN 1.152 nan 8.290 nan 0.000 0.551 67 N N 1.037 119.559 118.700 -0.296 0.000 2.289 67 N HA 0.130 4.869 4.740 -0.000 0.000 0.184 67 N C 2.214 177.429 175.510 -0.492 0.000 1.016 67 N CA 1.867 54.715 53.050 -0.338 0.000 0.872 67 N CB -0.440 38.057 38.487 0.018 0.000 0.973 67 N HN 0.952 nan 8.380 nan 0.000 0.433 68 A N -0.642 121.874 122.820 -0.506 0.000 2.251 68 A HA 0.008 4.328 4.320 -0.000 0.000 0.209 68 A C 0.275 177.538 177.584 -0.536 0.000 1.187 68 A CA -0.415 51.140 52.037 -0.804 0.000 0.823 68 A CB -0.672 18.083 19.000 -0.408 0.000 0.846 68 A HN 0.339 nan 8.150 nan 0.000 0.486 69 Y N 2.699 122.739 120.300 -0.432 0.000 2.717 69 Y HA 0.253 4.803 4.550 -0.000 0.000 0.330 69 Y C -0.048 175.692 175.900 -0.267 0.000 1.217 69 Y CA -0.270 57.629 58.100 -0.335 0.000 1.506 69 Y CB 0.244 38.470 38.460 -0.389 0.000 1.268 69 Y HN 0.521 nan 8.280 nan 0.000 0.561 70 D N 4.786 124.705 120.400 -0.802 0.000 2.493 70 D HA 0.619 5.259 4.640 -0.000 0.000 0.239 70 D C -0.907 174.803 176.300 -0.983 0.000 1.049 70 D CA -0.471 53.119 54.000 -0.683 0.000 1.008 70 D CB 1.249 41.960 40.800 -0.148 0.000 1.398 70 D HN 0.781 nan 8.370 nan 0.000 0.513 71 C N -2.253 116.613 119.300 -0.723 0.000 3.216 71 C HA 0.630 5.090 4.460 -0.000 0.000 0.346 71 C C -1.630 173.044 174.990 -0.527 0.000 1.384 71 C CA -1.171 57.504 59.018 -0.570 0.000 1.208 71 C CB -0.212 27.253 27.740 -0.458 0.000 1.483 71 C HN 0.606 nan 8.230 nan 0.000 0.453 72 Y N 2.446 122.620 120.300 -0.210 0.000 2.327 72 Y HA 0.454 5.004 4.550 -0.000 0.000 0.336 72 Y C 1.104 176.908 175.900 -0.161 0.000 1.035 72 Y CA 0.725 58.724 58.100 -0.169 0.000 1.165 72 Y CB 0.751 39.149 38.460 -0.103 0.000 1.181 72 Y HN 0.858 nan 8.280 nan 0.000 0.494 73 D N 0.122 120.492 120.400 -0.051 0.000 2.376 73 D HA -0.035 4.604 4.640 -0.000 0.000 0.268 73 D C 0.380 176.673 176.300 -0.012 0.000 1.252 73 D CA -0.079 53.876 54.000 -0.075 0.000 1.041 73 D CB 0.477 41.207 40.800 -0.115 0.000 1.109 73 D HN 0.398 nan 8.370 nan 0.000 0.552 74 D N -1.264 119.123 120.400 -0.021 0.000 2.219 74 D HA -0.011 4.629 4.640 -0.000 0.000 0.205 74 D C 1.699 178.012 176.300 0.021 0.000 0.970 74 D CA 1.466 55.467 54.000 0.000 0.000 0.851 74 D CB -0.326 40.472 40.800 -0.004 0.000 0.943 74 D HN 0.502 nan 8.370 nan 0.000 0.488 75 A N -0.586 122.243 122.820 0.014 0.000 2.178 75 A HA 0.413 4.733 4.320 -0.000 0.000 0.211 75 A C 1.727 179.382 177.584 0.119 0.000 1.157 75 A CA 1.172 53.236 52.037 0.046 0.000 0.780 75 A CB 0.118 19.114 19.000 -0.008 0.000 0.828 75 A HN 0.245 nan 8.150 nan 0.000 0.476 76 G N -1.781 107.071 108.800 0.087 0.000 2.154 76 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.186 76 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.186 76 G C 0.037 175.044 174.900 0.179 0.000 1.000 76 G CA -0.046 45.164 45.100 0.183 0.000 0.664 76 G HN 0.702 nan 8.290 nan 0.000 0.513 77 V N 1.398 121.268 119.914 -0.074 0.000 2.546 77 V HA 0.594 4.713 4.120 -0.000 0.000 0.284 77 V C 0.773 176.780 176.094 -0.145 0.000 1.050 77 V CA -0.754 61.443 62.300 -0.172 0.000 0.981 77 V CB 1.675 33.325 31.823 -0.289 0.000 0.990 77 V HN 0.377 nan 8.190 nan 0.000 0.474 78 L N 7.434 128.492 121.223 -0.274 0.000 2.325 78 L HA 0.509 4.849 4.340 -0.000 0.000 0.284 78 L C -0.258 176.234 176.870 -0.629 0.000 1.089 78 L CA 0.547 54.999 54.840 -0.647 0.000 0.836 78 L CB -0.024 41.652 42.059 -0.638 0.000 1.184 78 L HN 0.651 nan 8.230 nan 0.000 0.444 79 I N 0.943 121.043 120.570 -0.783 0.000 2.892 79 I HA 0.507 4.676 4.170 -0.000 0.000 0.306 79 I C -1.069 174.404 176.117 -1.072 0.000 1.078 79 I CA -0.798 59.691 61.300 -1.351 0.000 1.032 79 I CB 2.104 39.505 38.000 -0.998 0.000 1.229 79 I HN 0.584 nan 8.210 nan 0.000 0.435 80 H N 4.095 122.359 119.070 -1.342 0.000 2.685 80 H HA 0.297 4.852 4.556 -0.000 0.000 0.286 80 H C -2.058 173.097 175.328 -0.288 0.000 1.102 80 H CA -1.905 53.849 56.048 -0.489 0.000 1.254 80 H CB 0.877 30.634 29.762 -0.008 0.000 1.397 80 H HN 0.465 nan 8.280 nan 0.000 0.473 81 P HA -0.226 nan 4.420 nan 0.000 0.217 81 P C -0.166 176.641 177.300 -0.822 0.000 1.148 81 P CA 1.511 64.274 63.100 -0.563 0.000 0.834 81 P CB 0.073 31.331 31.700 -0.736 0.000 0.783 82 Y N -1.288 118.739 120.300 -0.456 0.000 2.774 82 Y HA 0.545 5.095 4.550 -0.000 0.000 0.305 82 Y C 1.397 176.946 175.900 -0.585 0.000 1.067 82 Y CA -0.121 57.384 58.100 -0.992 0.000 1.304 82 Y CB -0.085 38.137 38.460 -0.396 0.000 1.209 82 Y HN -0.061 nan 8.280 nan 0.000 0.543 83 G N 0.733 109.432 108.800 -0.168 0.000 2.712 83 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.683 83 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.683 83 G C -3.201 172.012 174.900 0.521 0.000 1.320 83 G CA -1.600 43.653 45.100 0.255 0.000 0.847 83 G HN -0.010 nan 8.290 nan 0.000 0.553 84 P HA 0.361 nan 4.420 nan 0.000 0.271 84 P C -0.595 176.933 177.300 0.380 0.000 1.233 84 P CA 0.238 63.612 63.100 0.457 0.000 0.764 84 P CB 0.312 32.097 31.700 0.142 0.000 0.825 85 H N 3.121 122.431 119.070 0.400 0.000 2.673 85 H HA 0.408 4.964 4.556 -0.000 0.000 0.293 85 H C -0.251 175.308 175.328 0.385 0.000 1.065 85 H CA -0.362 55.797 56.048 0.184 0.000 1.236 85 H CB -0.062 29.561 29.762 -0.233 0.000 1.389 85 H HN 0.246 nan 8.280 nan 0.000 0.481 86 I N 3.500 124.333 120.570 0.439 0.000 2.321 86 I HA 0.109 4.279 4.170 -0.000 0.000 0.291 86 I C -0.285 176.176 176.117 0.573 0.000 0.998 86 I CA -0.497 61.132 61.300 0.548 0.000 1.227 86 I CB 0.357 38.654 38.000 0.496 0.000 1.368 86 I HN 0.408 nan 8.210 nan 0.000 0.466 87 F N 7.825 128.070 119.950 0.492 0.000 2.420 87 F HA 0.502 5.029 4.527 -0.000 0.000 0.352 87 F C 0.036 175.978 175.800 0.237 0.000 1.108 87 F CA 0.055 58.249 58.000 0.323 0.000 1.162 87 F CB 0.107 39.396 39.000 0.481 0.000 1.118 87 F HN 0.665 nan 8.300 nan 0.000 0.510 88 H N 1.607 120.225 119.070 -0.754 0.000 2.996 88 H HA 0.683 5.238 4.556 -0.000 0.000 0.368 88 H C -1.222 173.651 175.328 -0.758 0.000 1.185 88 H CA -1.059 54.622 56.048 -0.613 0.000 1.160 88 H CB 1.910 31.299 29.762 -0.622 0.000 1.820 88 H HN 0.547 nan 8.280 nan 0.000 0.547 89 T N 1.064 115.396 114.554 -0.370 0.000 2.957 89 T HA 0.234 4.584 4.350 -0.000 0.000 0.336 89 T C -0.563 174.121 174.700 -0.026 0.000 1.462 89 T CA -0.820 61.127 62.100 -0.254 0.000 1.073 89 T CB 1.130 69.850 68.868 -0.247 0.000 1.319 89 T HN 0.753 nan 8.240 nan 0.000 0.485 90 N N 1.386 120.076 118.700 -0.018 0.000 2.280 90 N HA 0.127 4.867 4.740 -0.000 0.000 0.192 90 N C 0.026 175.617 175.510 0.134 0.000 1.109 90 N CA 0.073 53.136 53.050 0.023 0.000 0.855 90 N CB 0.853 39.319 38.487 -0.035 0.000 0.974 90 N HN 0.464 nan 8.380 nan 0.000 0.482 91 S N 0.659 116.436 115.700 0.129 0.000 2.423 91 S HA 0.198 4.668 4.470 -0.000 0.000 0.317 91 S C 1.170 175.821 174.600 0.085 0.000 1.065 91 S CA -0.623 57.637 58.200 0.101 0.000 1.111 91 S CB 1.193 64.416 63.200 0.038 0.000 0.968 91 S HN 0.084 nan 8.310 nan 0.000 0.474 92 K N 3.537 123.975 120.400 0.062 0.000 2.097 92 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 92 K C 0.707 177.285 176.600 -0.038 0.000 1.049 92 K CA 1.858 58.057 56.287 -0.146 0.000 0.933 92 K CB -0.103 32.378 32.500 -0.032 0.000 0.717 92 K HN 0.627 nan 8.250 nan 0.000 0.442 93 D N 0.278 120.693 120.400 0.026 0.000 2.104 93 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 93 D C 1.938 178.299 176.300 0.103 0.000 0.994 93 D CA 1.163 55.194 54.000 0.051 0.000 0.830 93 D CB -0.312 40.512 40.800 0.040 0.000 0.959 93 D HN 0.019 nan 8.370 nan 0.000 0.452 94 V N 0.552 120.537 119.914 0.118 0.000 2.343 94 V HA -0.219 3.900 4.120 -0.000 0.000 0.247 94 V C 2.160 178.419 176.094 0.275 0.000 1.051 94 V CA 1.315 63.738 62.300 0.204 0.000 1.036 94 V CB -0.595 31.337 31.823 0.182 0.000 0.654 94 V HN 0.117 nan 8.190 nan 0.000 0.451 95 F N 0.944 120.916 119.950 0.037 0.000 2.134 95 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 95 F C 2.469 178.236 175.800 -0.055 0.000 1.097 95 F CA 1.982 59.937 58.000 -0.075 0.000 1.264 95 F CB -0.012 38.734 39.000 -0.422 0.000 1.001 95 F HN 0.185 nan 8.300 nan 0.000 0.479 96 E N -1.109 119.071 120.200 -0.033 0.000 2.152 96 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 96 E C 1.857 178.425 176.600 -0.053 0.000 0.983 96 E CA 1.129 57.482 56.400 -0.077 0.000 0.818 96 E CB -0.439 29.254 29.700 -0.011 0.000 0.758 96 E HN 0.584 nan 8.360 nan 0.000 0.467 97 Y N 1.430 121.691 120.300 -0.065 0.000 2.089 97 Y HA -0.228 4.322 4.550 -0.000 0.000 0.282 97 Y C 1.948 177.817 175.900 -0.053 0.000 1.139 97 Y CA 1.191 59.267 58.100 -0.040 0.000 1.123 97 Y CB -0.315 38.176 38.460 0.052 0.000 0.980 97 Y HN -0.039 nan 8.280 nan 0.000 0.493 98 L N 0.073 121.258 121.223 -0.063 0.000 2.265 98 L HA -0.164 4.175 4.340 -0.000 0.000 0.215 98 L C 2.367 179.125 176.870 -0.186 0.000 1.117 98 L CA 1.614 56.409 54.840 -0.076 0.000 0.782 98 L CB -1.396 40.722 42.059 0.097 0.000 0.914 98 L HN 0.205 nan 8.230 nan 0.000 0.441 99 S N -1.041 114.539 115.700 -0.199 0.000 2.555 99 S HA -0.059 4.410 4.470 -0.000 0.000 0.230 99 S C 1.873 176.248 174.600 -0.375 0.000 0.978 99 S CA 0.468 58.574 58.200 -0.157 0.000 0.934 99 S CB -0.171 62.936 63.200 -0.154 0.000 0.766 99 S HN 0.429 nan 8.310 nan 0.000 0.533 100 R N -0.339 119.754 120.500 -0.679 0.000 2.275 100 R HA 0.162 4.502 4.340 -0.000 0.000 0.199 100 R C 0.278 175.927 176.300 -1.084 0.000 0.989 100 R CA 0.707 56.228 56.100 -0.965 0.000 1.016 100 R CB 0.050 29.558 30.300 -1.321 0.000 0.918 100 R HN 0.425 nan 8.270 nan 0.000 0.473 101 F N -1.632 118.103 119.950 -0.359 0.000 2.781 101 F HA 0.299 4.825 4.527 -0.000 0.000 0.322 101 F C 0.309 175.875 175.800 -0.390 0.000 1.108 101 F CA -0.463 57.327 58.000 -0.349 0.000 1.179 101 F CB 1.432 40.198 39.000 -0.390 0.000 1.072 101 F HN -0.248 nan 8.300 nan 0.000 0.545 102 T N -0.271 114.056 114.554 -0.378 0.000 2.893 102 T HA 0.258 4.608 4.350 -0.000 0.000 0.337 102 T C -1.224 173.077 174.700 -0.666 0.000 1.587 102 T CA -0.518 61.265 62.100 -0.530 0.000 1.066 102 T CB 1.553 69.962 68.868 -0.766 0.000 1.414 102 T HN 0.078 nan 8.240 nan 0.000 0.488 103 E N 0.912 120.781 120.200 -0.552 0.000 2.322 103 E HA 0.537 4.886 4.350 -0.000 0.000 0.257 103 E C -1.020 175.191 176.600 -0.649 0.000 1.155 103 E CA -0.609 55.519 56.400 -0.453 0.000 0.936 103 E CB 0.960 30.520 29.700 -0.234 0.000 1.130 103 E HN 0.495 nan 8.360 nan 0.000 0.465 104 W N 0.373 121.618 121.300 -0.092 0.000 2.761 104 W HA 0.406 5.066 4.660 -0.000 0.000 0.340 104 W C -0.233 176.291 176.519 0.009 0.000 1.072 104 W CA -0.749 56.584 57.345 -0.019 0.000 1.215 104 W CB 1.156 30.693 29.460 0.128 0.000 1.420 104 W HN 0.155 nan 8.180 nan 0.000 0.519 105 R N 3.064 123.737 120.500 0.289 0.000 2.288 105 R HA 0.401 4.741 4.340 -0.000 0.000 0.326 105 R C -2.600 173.888 176.300 0.313 0.000 0.959 105 R CA -1.821 54.411 56.100 0.220 0.000 0.834 105 R CB 1.088 31.459 30.300 0.119 0.000 1.157 105 R HN 0.090 nan 8.270 nan 0.000 0.470 106 P HA -0.059 nan 4.420 nan 0.000 0.262 106 P C -1.673 175.823 177.300 0.326 0.000 1.199 106 P CA 0.513 63.768 63.100 0.258 0.000 0.763 106 P CB 0.004 31.809 31.700 0.174 0.000 0.790 107 Y N 2.432 122.844 120.300 0.187 0.000 2.399 107 Y HA 0.320 4.870 4.550 -0.000 0.000 0.327 107 Y C -1.163 174.861 175.900 0.207 0.000 1.111 107 Y CA -0.626 57.590 58.100 0.194 0.000 1.047 107 Y CB 1.872 40.471 38.460 0.232 0.000 1.259 107 Y HN 0.269 nan 8.280 nan 0.000 0.434 108 Q N 5.137 124.645 119.800 -0.486 0.000 2.413 108 Q HA 0.200 4.539 4.340 -0.000 0.000 0.258 108 Q C -1.206 174.396 176.000 -0.663 0.000 1.037 108 Q CA -0.919 54.645 55.803 -0.399 0.000 0.764 108 Q CB 0.903 29.534 28.738 -0.179 0.000 1.217 108 Q HN 0.662 nan 8.270 nan 0.000 0.490 109 H N 2.667 121.319 119.070 -0.696 0.000 3.001 109 H HA 0.088 4.644 4.556 -0.000 0.000 0.334 109 H C -0.634 174.483 175.328 -0.351 0.000 1.034 109 H CA 0.913 56.678 56.048 -0.472 0.000 1.420 109 H CB 0.439 30.145 29.762 -0.093 0.000 1.405 109 H HN 0.414 nan 8.280 nan 0.000 0.593 110 R N 3.668 123.798 120.500 -0.618 0.000 2.502 110 R HA 0.420 4.760 4.340 -0.000 0.000 0.300 110 R C -1.377 174.555 176.300 -0.612 0.000 0.984 110 R CA -0.956 54.848 56.100 -0.493 0.000 0.882 110 R CB 1.955 32.076 30.300 -0.300 0.000 1.180 110 R HN 0.291 nan 8.270 nan 0.000 0.444 111 V N 4.241 123.854 119.914 -0.502 0.000 2.581 111 V HA 0.455 4.575 4.120 -0.000 0.000 0.303 111 V C -0.525 175.409 176.094 -0.267 0.000 1.041 111 V CA -0.972 61.047 62.300 -0.469 0.000 0.907 111 V CB 1.917 33.373 31.823 -0.611 0.000 0.994 111 V HN 0.448 nan 8.190 nan 0.000 0.442 112 L N 3.307 124.380 121.223 -0.250 0.000 2.329 112 L HA 0.773 5.113 4.340 -0.000 0.000 0.279 112 L C 0.308 177.074 176.870 -0.173 0.000 1.014 112 L CA -0.513 54.222 54.840 -0.175 0.000 0.814 112 L CB 1.439 43.397 42.059 -0.169 0.000 1.257 112 L HN 0.815 nan 8.230 nan 0.000 0.424 113 A N 1.901 124.670 122.820 -0.086 0.000 2.292 113 A HA 0.508 4.827 4.320 -0.000 0.000 0.319 113 A C 0.195 177.711 177.584 -0.113 0.000 1.206 113 A CA -0.364 51.624 52.037 -0.081 0.000 0.835 113 A CB 0.727 19.773 19.000 0.077 0.000 1.164 113 A HN 0.649 nan 8.150 nan 0.000 0.505 114 S N 2.313 117.890 115.700 -0.206 0.000 2.423 114 S HA 0.425 4.895 4.470 -0.000 0.000 0.302 114 S C -0.503 174.032 174.600 -0.109 0.000 1.143 114 S CA -0.192 57.932 58.200 -0.125 0.000 1.080 114 S CB -0.832 62.328 63.200 -0.066 0.000 1.081 114 S HN 0.648 nan 8.310 nan 0.000 0.522 115 V N 5.091 124.917 119.914 -0.146 0.000 2.577 115 V HA 0.340 4.460 4.120 -0.000 0.000 0.303 115 V C -0.514 175.488 176.094 -0.153 0.000 1.042 115 V CA -0.874 61.274 62.300 -0.253 0.000 0.872 115 V CB 1.765 33.245 31.823 -0.572 0.000 0.998 115 V HN 0.849 nan 8.190 nan 0.000 0.423 116 D N 4.132 124.453 120.400 -0.132 0.000 2.697 116 D HA -0.169 4.471 4.640 -0.000 0.000 0.235 116 D C 1.351 177.623 176.300 -0.047 0.000 1.167 116 D CA 1.958 55.910 54.000 -0.080 0.000 0.656 116 D CB -1.027 39.723 40.800 -0.083 0.000 1.025 116 D HN 1.456 nan 8.370 nan 0.000 0.419 117 G N -0.748 108.035 108.800 -0.029 0.000 2.196 117 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.268 117 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.268 117 G C 0.279 175.179 174.900 0.000 0.000 0.975 117 G CA 0.979 46.077 45.100 -0.002 0.000 0.648 117 G HN 0.577 nan 8.290 nan 0.000 0.538 118 Q N -0.856 118.933 119.800 -0.019 0.000 2.297 118 Q HA 0.752 5.092 4.340 -0.000 0.000 0.268 118 Q C -0.117 175.867 176.000 -0.026 0.000 1.045 118 Q CA -0.968 54.824 55.803 -0.018 0.000 0.861 118 Q CB 1.804 30.530 28.738 -0.021 0.000 1.344 118 Q HN 0.247 nan 8.270 nan 0.000 0.452 119 L N 2.538 123.743 121.223 -0.029 0.000 2.272 119 L HA 0.336 4.675 4.340 -0.000 0.000 0.284 119 L C -1.126 175.724 176.870 -0.033 0.000 1.045 119 L CA -0.605 54.206 54.840 -0.050 0.000 0.842 119 L CB 0.175 42.194 42.059 -0.067 0.000 1.224 119 L HN 0.270 nan 8.230 nan 0.000 0.430 120 L N 5.309 126.533 121.223 0.002 0.000 2.334 120 L HA 0.612 4.952 4.340 -0.000 0.000 0.272 120 L C -2.125 174.747 176.870 0.004 0.000 1.020 120 L CA -2.495 52.364 54.840 0.032 0.000 0.812 120 L CB 1.040 43.184 42.059 0.142 0.000 1.264 120 L HN 0.211 nan 8.230 nan 0.000 0.439 121 P HA 0.224 nan 4.420 nan 0.000 0.268 121 P C -0.944 176.299 177.300 -0.095 0.000 1.204 121 P CA 0.092 63.145 63.100 -0.078 0.000 0.768 121 P CB 0.602 32.250 31.700 -0.087 0.000 0.842 122 I N 4.424 124.944 120.570 -0.084 0.000 2.571 122 I HA 0.476 4.645 4.170 -0.000 0.000 0.289 122 I C -2.790 173.305 176.117 -0.037 0.000 1.115 122 I CA -3.502 57.742 61.300 -0.095 0.000 1.045 122 I CB 1.943 39.910 38.000 -0.054 0.000 1.238 122 I HN 0.161 nan 8.210 nan 0.000 0.424 123 P HA 0.089 nan 4.420 nan 0.000 0.266 123 P C -0.326 176.870 177.300 -0.172 0.000 1.186 123 P CA 0.312 63.302 63.100 -0.185 0.000 0.767 123 P CB 0.289 31.868 31.700 -0.202 0.000 0.820 124 I N 3.055 123.505 120.570 -0.200 0.000 2.668 124 I HA -0.050 4.120 4.170 -0.000 0.000 0.285 124 I C 1.155 177.237 176.117 -0.059 0.000 1.168 124 I CA 0.829 61.996 61.300 -0.221 0.000 1.424 124 I CB -0.145 37.709 38.000 -0.243 0.000 1.377 124 I HN 0.553 nan 8.210 nan 0.000 0.560 125 N N 5.628 124.307 118.700 -0.035 0.000 3.387 125 N HA 0.263 5.002 4.740 -0.000 0.000 0.322 125 N C 0.328 175.843 175.510 0.009 0.000 1.588 125 N CA -0.871 52.188 53.050 0.016 0.000 0.778 125 N CB 0.492 38.954 38.487 -0.041 0.000 1.883 125 N HN 0.368 nan 8.380 nan 0.000 0.628 126 L N -0.160 121.041 121.223 -0.036 0.000 2.012 126 L HA -0.174 4.165 4.340 -0.000 0.000 0.210 126 L C 0.694 177.519 176.870 -0.075 0.000 1.073 126 L CA 2.199 56.990 54.840 -0.083 0.000 0.748 126 L CB -0.470 41.527 42.059 -0.104 0.000 0.891 126 L HN 0.532 nan 8.230 nan 0.000 0.431 127 D N -0.962 119.399 120.400 -0.065 0.000 2.117 127 D HA -0.147 4.492 4.640 -0.000 0.000 0.198 127 D C 2.047 178.316 176.300 -0.052 0.000 0.982 127 D CA 1.623 55.588 54.000 -0.059 0.000 0.828 127 D CB -0.333 40.432 40.800 -0.058 0.000 0.967 127 D HN 0.317 nan 8.370 nan 0.000 0.464 128 T N 0.725 115.246 114.554 -0.055 0.000 2.665 128 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 128 T C 2.244 176.922 174.700 -0.038 0.000 1.035 128 T CA 1.148 63.213 62.100 -0.058 0.000 1.151 128 T CB -0.439 68.347 68.868 -0.137 0.000 0.862 128 T HN -0.006 nan 8.240 nan 0.000 0.438 129 V N 2.074 121.979 119.914 -0.016 0.000 2.283 129 V HA -0.130 3.989 4.120 -0.000 0.000 0.243 129 V C 2.501 178.587 176.094 -0.013 0.000 1.039 129 V CA 1.476 63.791 62.300 0.026 0.000 1.016 129 V CB -0.660 31.175 31.823 0.020 0.000 0.650 129 V HN 0.381 nan 8.190 nan 0.000 0.449 130 N N 0.502 119.168 118.700 -0.057 0.000 2.061 130 N HA -0.172 4.568 4.740 -0.000 0.000 0.193 130 N C 1.968 177.459 175.510 -0.033 0.000 1.030 130 N CA 1.608 54.626 53.050 -0.054 0.000 0.856 130 N CB -0.377 38.070 38.487 -0.068 0.000 1.023 130 N HN 0.456 nan 8.380 nan 0.000 0.424 131 R N -0.022 120.453 120.500 -0.041 0.000 2.075 131 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 131 R C 2.027 178.296 176.300 -0.052 0.000 1.126 131 R CA 0.667 56.745 56.100 -0.036 0.000 0.963 131 R CB -0.459 29.823 30.300 -0.032 0.000 0.858 131 R HN 0.146 nan 8.270 nan 0.000 0.435 132 L N -0.329 120.833 121.223 -0.102 0.000 2.056 132 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 132 L C 1.226 177.952 176.870 -0.241 0.000 1.078 132 L CA 1.827 56.536 54.840 -0.218 0.000 0.749 132 L CB -0.252 41.584 42.059 -0.371 0.000 0.901 132 L HN 0.102 nan 8.230 nan 0.000 0.433 133 Y N -0.268 120.035 120.300 0.005 0.000 2.458 133 Y HA 0.459 5.009 4.550 -0.000 0.000 0.256 133 Y C 1.713 177.593 175.900 -0.034 0.000 1.159 133 Y CA -0.201 57.891 58.100 -0.012 0.000 1.261 133 Y CB -0.286 38.142 38.460 -0.052 0.000 1.119 133 Y HN 0.226 nan 8.280 nan 0.000 0.524 134 G N 1.057 109.902 108.800 0.075 0.000 2.221 134 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.265 134 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.265 134 G C 0.019 174.928 174.900 0.015 0.000 1.041 134 G CA 0.315 45.435 45.100 0.034 0.000 0.807 134 G HN 0.293 nan 8.290 nan 0.000 0.502 135 L N -0.998 120.225 121.223 -0.000 0.000 2.472 135 L HA 0.559 4.899 4.340 -0.000 0.000 0.256 135 L C 0.971 177.806 176.870 -0.059 0.000 1.111 135 L CA -1.017 53.791 54.840 -0.054 0.000 0.800 135 L CB 0.569 42.548 42.059 -0.132 0.000 1.286 135 L HN 0.061 nan 8.230 nan 0.000 0.479 136 N N 0.775 119.432 118.700 -0.072 0.000 2.598 136 N HA 0.283 5.023 4.740 -0.000 0.000 0.295 136 N C -0.896 174.576 175.510 -0.065 0.000 1.729 136 N CA -0.100 52.916 53.050 -0.057 0.000 0.877 136 N CB 0.780 39.246 38.487 -0.036 0.000 1.405 136 N HN 0.361 nan 8.380 nan 0.000 0.491 137 L N 1.310 122.472 121.223 -0.101 0.000 2.461 137 L HA 0.149 4.488 4.340 -0.000 0.000 0.272 137 L C 1.564 178.391 176.870 -0.072 0.000 1.197 137 L CA 0.223 55.002 54.840 -0.102 0.000 0.836 137 L CB 0.273 42.225 42.059 -0.178 0.000 1.105 137 L HN 0.161 nan 8.230 nan 0.000 0.477 138 T N -1.437 113.100 114.554 -0.028 0.000 2.847 138 T HA 0.167 4.517 4.350 -0.000 0.000 0.279 138 T C 1.172 175.817 174.700 -0.093 0.000 0.984 138 T CA -0.553 61.540 62.100 -0.012 0.000 0.988 138 T CB 1.435 70.388 68.868 0.142 0.000 1.040 138 T HN 0.550 nan 8.240 nan 0.000 0.528 139 S N 0.390 115.956 115.700 -0.224 0.000 2.353 139 S HA -0.068 4.401 4.470 -0.000 0.000 0.222 139 S C 1.623 176.061 174.600 -0.269 0.000 1.035 139 S CA 1.508 59.512 58.200 -0.327 0.000 1.025 139 S CB -0.864 62.027 63.200 -0.515 0.000 0.902 139 S HN 0.682 nan 8.310 nan 0.000 0.440 140 F N 1.890 121.819 119.950 -0.035 0.000 2.115 140 F HA -0.225 4.302 4.527 -0.000 0.000 0.300 140 F C 2.690 178.472 175.800 -0.029 0.000 1.092 140 F CA 1.350 59.335 58.000 -0.025 0.000 1.245 140 F CB -0.966 38.021 39.000 -0.021 0.000 0.995 140 F HN 0.241 nan 8.300 nan 0.000 0.481 141 Q N -0.371 119.513 119.800 0.139 0.000 2.079 141 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 141 Q C 2.455 178.454 176.000 -0.002 0.000 0.974 141 Q CA 1.380 57.219 55.803 0.060 0.000 0.840 141 Q CB -0.574 28.182 28.738 0.029 0.000 0.898 141 Q HN 0.335 nan 8.270 nan 0.000 0.430 142 V N 0.995 120.853 119.914 -0.094 0.000 2.913 142 V HA -0.238 3.882 4.120 -0.000 0.000 0.260 142 V C 1.950 177.890 176.094 -0.256 0.000 1.098 142 V CA 1.748 63.907 62.300 -0.234 0.000 1.121 142 V CB -0.179 31.418 31.823 -0.376 0.000 0.714 142 V HN 0.371 nan 8.190 nan 0.000 0.487 143 E N -0.189 119.968 120.200 -0.071 0.000 2.107 143 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 143 E C 2.080 178.733 176.600 0.089 0.000 0.982 143 E CA 1.486 57.919 56.400 0.054 0.000 0.809 143 E CB -0.045 29.698 29.700 0.071 0.000 0.756 143 E HN 0.767 nan 8.360 nan 0.000 0.459 144 E N -0.276 119.966 120.200 0.069 0.000 2.107 144 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 144 E C 1.751 178.401 176.600 0.083 0.000 0.982 144 E CA 0.824 57.267 56.400 0.072 0.000 0.809 144 E CB -0.181 29.558 29.700 0.065 0.000 0.756 144 E HN 0.289 nan 8.360 nan 0.000 0.459 145 F N 0.782 120.690 119.950 -0.071 0.000 2.134 145 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 145 F C 1.720 177.544 175.800 0.040 0.000 1.097 145 F CA 1.171 59.125 58.000 -0.076 0.000 1.264 145 F CB -0.080 38.811 39.000 -0.181 0.000 1.001 145 F HN -0.095 nan 8.300 nan 0.000 0.479 146 F N 0.972 120.911 119.950 -0.019 0.000 2.102 146 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 146 F C 2.702 178.401 175.800 -0.167 0.000 1.105 146 F CA 0.993 58.921 58.000 -0.121 0.000 1.239 146 F CB -1.698 37.310 39.000 0.015 0.000 0.991 146 F HN 0.087 nan 8.300 nan 0.000 0.474 147 A N -0.340 122.544 122.820 0.107 0.000 2.019 147 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 147 A C 2.340 179.898 177.584 -0.044 0.000 1.164 147 A CA 1.913 53.963 52.037 0.022 0.000 0.644 147 A CB -1.057 17.963 19.000 0.033 0.000 0.805 147 A HN 0.422 nan 8.150 nan 0.000 0.449 148 S N -0.362 115.282 115.700 -0.094 0.000 2.453 148 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 148 S C 1.569 176.061 174.600 -0.180 0.000 1.005 148 S CA 1.317 59.441 58.200 -0.127 0.000 0.949 148 S CB -0.611 62.512 63.200 -0.129 0.000 0.774 148 S HN 0.992 nan 8.310 nan 0.000 0.510 149 V N -1.675 118.088 119.914 -0.252 0.000 3.379 149 V HA 0.598 4.717 4.120 -0.000 0.000 0.249 149 V C 1.161 177.179 176.094 -0.126 0.000 1.184 149 V CA -0.187 61.979 62.300 -0.224 0.000 1.106 149 V CB -1.143 30.471 31.823 -0.349 0.000 0.826 149 V HN 0.555 nan 8.190 nan 0.000 0.465 150 A N 1.386 124.143 122.820 -0.106 0.000 2.565 150 A HA 0.193 4.513 4.320 -0.000 0.000 0.237 150 A C 0.352 177.886 177.584 -0.084 0.000 1.053 150 A CA 0.215 52.196 52.037 -0.092 0.000 0.755 150 A CB -0.390 18.560 19.000 -0.083 0.000 0.980 150 A HN 0.686 nan 8.150 nan 0.000 0.506 151 E N 1.409 121.554 120.200 -0.091 0.000 2.301 151 E HA 0.203 4.553 4.350 -0.000 0.000 0.275 151 E C -0.372 176.178 176.600 -0.084 0.000 1.030 151 E CA -0.691 55.658 56.400 -0.084 0.000 0.852 151 E CB 0.790 30.432 29.700 -0.096 0.000 1.060 151 E HN 0.361 nan 8.360 nan 0.000 0.401 152 K N 2.080 122.439 120.400 -0.068 0.000 2.258 152 K HA 0.285 4.605 4.320 -0.000 0.000 0.284 152 K C -0.979 175.582 176.600 -0.065 0.000 1.051 152 K CA -0.452 55.798 56.287 -0.062 0.000 0.923 152 K CB 1.291 33.762 32.500 -0.048 0.000 1.046 152 K HN 0.234 nan 8.250 nan 0.000 0.474 153 V N 3.712 123.585 119.914 -0.069 0.000 2.384 153 V HA 0.066 4.186 4.120 -0.000 0.000 0.287 153 V C 1.438 177.499 176.094 -0.055 0.000 1.020 153 V CA -0.488 61.771 62.300 -0.068 0.000 0.850 153 V CB 1.544 33.317 31.823 -0.084 0.000 0.987 153 V HN 0.731 nan 8.190 nan 0.000 0.436 154 E N 3.082 123.254 120.200 -0.047 0.000 2.048 154 E HA -0.195 4.154 4.350 -0.000 0.000 0.202 154 E C 0.896 177.473 176.600 -0.038 0.000 1.021 154 E CA 1.756 58.133 56.400 -0.038 0.000 0.825 154 E CB 0.146 29.826 29.700 -0.033 0.000 0.756 154 E HN 0.719 nan 8.360 nan 0.000 0.454 155 Q N -0.678 119.097 119.800 -0.041 0.000 2.263 155 Q HA 0.322 4.661 4.340 -0.000 0.000 0.266 155 Q C -1.670 174.302 176.000 -0.047 0.000 1.002 155 Q CA -0.589 55.190 55.803 -0.040 0.000 0.790 155 Q CB 1.915 30.634 28.738 -0.032 0.000 1.272 155 Q HN -0.016 nan 8.270 nan 0.000 0.435 156 V N 5.153 125.035 119.914 -0.053 0.000 2.485 156 V HA 0.097 4.216 4.120 -0.000 0.000 0.287 156 V C 0.804 176.865 176.094 -0.054 0.000 1.022 156 V CA 0.819 63.081 62.300 -0.063 0.000 1.067 156 V CB 0.551 32.332 31.823 -0.070 0.000 0.967 156 V HN 0.850 nan 8.190 nan 0.000 0.479 157 R N 1.979 122.446 120.500 -0.056 0.000 3.059 157 R HA 0.137 4.477 4.340 -0.000 0.000 0.161 157 R C 0.882 177.152 176.300 -0.050 0.000 0.758 157 R CA 0.448 56.521 56.100 -0.046 0.000 1.064 157 R CB 0.109 30.387 30.300 -0.037 0.000 1.538 157 R HN 0.719 nan 8.270 nan 0.000 0.574 158 T N -1.360 113.160 114.554 -0.056 0.000 2.816 158 T HA 0.178 4.528 4.350 -0.000 0.000 0.282 158 T C 1.050 175.710 174.700 -0.065 0.000 0.993 158 T CA -0.388 61.679 62.100 -0.055 0.000 0.994 158 T CB 1.730 70.570 68.868 -0.048 0.000 1.025 158 T HN -0.106 nan 8.240 nan 0.000 0.529 159 S N -0.475 115.195 115.700 -0.049 0.000 2.515 159 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 159 S C 1.754 176.335 174.600 -0.031 0.000 0.987 159 S CA 0.713 58.890 58.200 -0.038 0.000 0.936 159 S CB -0.456 62.741 63.200 -0.005 0.000 0.766 159 S HN 0.860 nan 8.310 nan 0.000 0.528 160 E N 0.941 121.113 120.200 -0.047 0.000 2.112 160 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 160 E C 0.940 177.370 176.600 -0.284 0.000 0.979 160 E CA 0.975 57.270 56.400 -0.176 0.000 0.814 160 E CB 0.044 29.641 29.700 -0.173 0.000 0.762 160 E HN 0.332 nan 8.360 nan 0.000 0.460 161 D N 0.658 120.947 120.400 -0.185 0.000 2.097 161 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 161 D C 2.184 178.373 176.300 -0.184 0.000 0.989 161 D CA 1.929 55.825 54.000 -0.174 0.000 0.827 161 D CB -0.454 40.274 40.800 -0.119 0.000 0.966 161 D HN 0.275 nan 8.370 nan 0.000 0.456 162 V N -0.420 119.392 119.914 -0.170 0.000 2.332 162 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 162 V C 2.458 178.406 176.094 -0.244 0.000 1.055 162 V CA 1.310 63.502 62.300 -0.180 0.000 1.038 162 V CB -1.150 30.576 31.823 -0.162 0.000 0.651 162 V HN 0.018 nan 8.190 nan 0.000 0.450 163 V N -0.341 119.391 119.914 -0.303 0.000 2.273 163 V HA -0.118 4.002 4.120 -0.000 0.000 0.242 163 V C 2.637 178.571 176.094 -0.267 0.000 1.035 163 V CA 1.787 63.867 62.300 -0.367 0.000 1.013 163 V CB -0.359 31.214 31.823 -0.417 0.000 0.652 163 V HN 0.375 nan 8.190 nan 0.000 0.452 164 V N 1.361 121.076 119.914 -0.332 0.000 2.453 164 V HA -0.230 3.889 4.120 -0.000 0.000 0.252 164 V C 2.554 178.525 176.094 -0.205 0.000 1.068 164 V CA 2.425 64.539 62.300 -0.310 0.000 1.070 164 V CB -0.493 31.057 31.823 -0.455 0.000 0.664 164 V HN 0.772 nan 8.190 nan 0.000 0.461 165 S N -2.043 113.538 115.700 -0.198 0.000 2.593 165 S HA 0.060 4.530 4.470 -0.000 0.000 0.217 165 S C 1.579 176.087 174.600 -0.154 0.000 0.966 165 S CA 0.387 58.494 58.200 -0.154 0.000 0.914 165 S CB 0.088 63.206 63.200 -0.136 0.000 0.776 165 S HN 0.635 nan 8.310 nan 0.000 0.523 166 K N 0.549 120.830 120.400 -0.198 0.000 2.325 166 K HA 0.235 4.554 4.320 -0.000 0.000 0.203 166 K C 1.373 177.763 176.600 -0.350 0.000 1.128 166 K CA 0.957 57.099 56.287 -0.242 0.000 0.931 166 K CB 0.609 32.946 32.500 -0.272 0.000 1.125 166 K HN 0.334 nan 8.250 nan 0.000 0.487 167 V N -2.331 117.370 119.914 -0.356 0.000 3.380 167 V HA 0.489 4.609 4.120 -0.000 0.000 0.307 167 V C 0.430 176.478 176.094 -0.076 0.000 1.434 167 V CA 0.107 62.164 62.300 -0.406 0.000 1.075 167 V CB -0.157 31.382 31.823 -0.472 0.000 0.954 167 V HN 0.405 nan 8.190 nan 0.000 0.444 168 G N 1.729 110.484 108.800 -0.075 0.000 2.587 168 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.212 168 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.212 168 G C 0.147 175.075 174.900 0.047 0.000 1.327 168 G CA 0.432 45.518 45.100 -0.023 0.000 0.898 168 G HN 0.662 nan 8.290 nan 0.000 0.551 169 R N -0.414 120.135 120.500 0.081 0.000 2.146 169 R HA 0.215 4.554 4.340 -0.000 0.000 0.206 169 R C 1.984 178.439 176.300 0.258 0.000 1.049 169 R CA 1.824 58.014 56.100 0.151 0.000 1.029 169 R CB -0.542 29.808 30.300 0.084 0.000 0.949 169 R HN 0.547 nan 8.270 nan 0.000 0.471 170 D N -0.235 120.303 120.400 0.230 0.000 2.149 170 D HA -0.063 4.576 4.640 -0.000 0.000 0.201 170 D C 1.679 178.186 176.300 0.344 0.000 0.972 170 D CA 1.083 55.247 54.000 0.273 0.000 0.835 170 D CB 0.126 41.105 40.800 0.297 0.000 0.966 170 D HN 0.251 nan 8.370 nan 0.000 0.476 171 L N -0.414 121.047 121.223 0.397 0.000 2.109 171 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 171 L C 2.235 179.405 176.870 0.499 0.000 1.086 171 L CA 0.923 56.047 54.840 0.474 0.000 0.760 171 L CB -0.618 41.684 42.059 0.405 0.000 0.910 171 L HN 0.207 nan 8.230 nan 0.000 0.437 172 Y N 1.457 121.921 120.300 0.273 0.000 2.128 172 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 172 Y C 2.395 178.471 175.900 0.295 0.000 1.154 172 Y CA 1.812 60.074 58.100 0.269 0.000 1.149 172 Y CB -0.289 38.230 38.460 0.097 0.000 0.976 172 Y HN 0.181 nan 8.280 nan 0.000 0.505 173 N N 0.527 119.305 118.700 0.130 0.000 2.166 173 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 173 N C 1.567 177.053 175.510 -0.040 0.000 1.019 173 N CA 1.875 54.914 53.050 -0.018 0.000 0.856 173 N CB -0.237 38.319 38.487 0.115 0.000 0.993 173 N HN 0.484 nan 8.380 nan 0.000 0.426 174 K N -1.241 119.179 120.400 0.034 0.000 2.243 174 K HA 0.096 4.416 4.320 -0.000 0.000 0.201 174 K C 0.907 177.294 176.600 -0.356 0.000 1.051 174 K CA 0.646 56.837 56.287 -0.160 0.000 0.970 174 K CB 0.131 32.509 32.500 -0.203 0.000 0.755 174 K HN 0.158 nan 8.250 nan 0.000 0.465 175 F N -1.770 118.164 119.950 -0.028 0.000 2.712 175 F HA 0.204 4.731 4.527 -0.000 0.000 0.297 175 F C 1.337 176.927 175.800 -0.350 0.000 1.114 175 F CA 0.071 57.965 58.000 -0.176 0.000 1.305 175 F CB 0.423 39.299 39.000 -0.207 0.000 1.086 175 F HN -0.138 nan 8.300 nan 0.000 0.599 176 F N -0.998 118.961 119.950 0.015 0.000 2.549 176 F HA 0.259 4.785 4.527 -0.000 0.000 0.275 176 F C 2.345 178.060 175.800 -0.141 0.000 0.990 176 F CA 0.078 58.045 58.000 -0.055 0.000 1.274 176 F CB -0.412 38.560 39.000 -0.047 0.000 1.064 176 F HN -0.412 nan 8.300 nan 0.000 0.715 177 R N 0.699 121.037 120.500 -0.270 0.000 2.082 177 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 177 R C 2.364 178.664 176.300 0.000 0.000 1.136 177 R CA 1.891 57.847 56.100 -0.241 0.000 0.935 177 R CB -1.069 29.004 30.300 -0.379 0.000 0.842 177 R HN 0.395 nan 8.270 nan 0.000 0.430 178 G N -0.661 108.134 108.800 -0.007 0.000 2.418 178 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.217 178 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.217 178 G C 1.335 176.279 174.900 0.074 0.000 1.158 178 G CA 0.880 45.993 45.100 0.023 0.000 0.771 178 G HN 0.486 nan 8.290 nan 0.000 0.545 179 Y N 1.474 121.768 120.300 -0.010 0.000 2.114 179 Y HA -0.161 4.389 4.550 -0.000 0.000 0.284 179 Y C 3.243 179.190 175.900 0.079 0.000 1.143 179 Y CA 2.268 60.377 58.100 0.015 0.000 1.135 179 Y CB -0.262 38.189 38.460 -0.014 0.000 0.980 179 Y HN 0.202 nan 8.280 nan 0.000 0.499 180 T N 0.713 115.540 114.554 0.455 0.000 2.684 180 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 180 T C 1.844 176.766 174.700 0.370 0.000 1.036 180 T CA 1.874 64.277 62.100 0.504 0.000 1.148 180 T CB -0.283 68.853 68.868 0.448 0.000 0.863 180 T HN 0.336 nan 8.240 nan 0.000 0.436 181 R N 0.678 121.312 120.500 0.223 0.000 2.091 181 R HA -0.093 4.246 4.340 -0.000 0.000 0.238 181 R C 2.571 178.927 176.300 0.093 0.000 1.136 181 R CA 1.513 57.706 56.100 0.155 0.000 0.959 181 R CB -0.204 30.154 30.300 0.098 0.000 0.856 181 R HN 0.343 nan 8.270 nan 0.000 0.437 182 K N 0.628 121.039 120.400 0.018 0.000 2.025 182 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 182 K C 2.249 178.775 176.600 -0.123 0.000 1.049 182 K CA 1.632 57.875 56.287 -0.073 0.000 0.933 182 K CB 0.038 32.438 32.500 -0.165 0.000 0.714 182 K HN -0.063 nan 8.250 nan 0.000 0.438 183 Q N -0.453 119.233 119.800 -0.189 0.000 2.050 183 Q HA -0.146 4.193 4.340 -0.000 0.000 0.202 183 Q C 1.138 176.850 176.000 -0.479 0.000 0.980 183 Q CA 2.127 57.685 55.803 -0.409 0.000 0.840 183 Q CB -0.176 28.280 28.738 -0.470 0.000 0.898 183 Q HN 0.479 nan 8.270 nan 0.000 0.424 184 W N -1.553 119.744 121.300 -0.005 0.000 2.993 184 W HA 0.428 5.088 4.660 -0.000 0.000 0.290 184 W C 1.207 177.742 176.519 0.027 0.000 1.203 184 W CA 0.159 57.508 57.345 0.007 0.000 1.582 184 W CB 0.291 29.774 29.460 0.037 0.000 1.033 184 W HN 0.285 nan 8.180 nan 0.000 0.594 185 G N 0.844 109.767 108.800 0.205 0.000 2.153 185 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.252 185 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.252 185 G C -0.533 174.465 174.900 0.163 0.000 0.994 185 G CA 0.144 45.330 45.100 0.145 0.000 0.698 185 G HN 0.081 nan 8.290 nan 0.000 0.521 186 L N -0.056 121.299 121.223 0.219 0.000 2.370 186 L HA 0.623 4.963 4.340 -0.000 0.000 0.266 186 L C 0.121 177.087 176.870 0.160 0.000 1.002 186 L CA -1.216 53.722 54.840 0.164 0.000 0.818 186 L CB 1.797 43.942 42.059 0.142 0.000 1.325 186 L HN 0.225 nan 8.230 nan 0.000 0.418 187 D N 2.721 123.193 120.400 0.121 0.000 2.382 187 D HA 0.162 4.802 4.640 -0.000 0.000 0.240 187 D C -1.647 174.729 176.300 0.127 0.000 1.146 187 D CA -0.869 53.209 54.000 0.131 0.000 0.897 187 D CB 1.323 42.190 40.800 0.112 0.000 1.197 187 D HN 0.307 nan 8.370 nan 0.000 0.432 188 P HA -0.173 nan 4.420 nan 0.000 0.217 188 P C 1.083 178.428 177.300 0.075 0.000 1.148 188 P CA 1.267 64.462 63.100 0.158 0.000 0.828 188 P CB -0.024 31.867 31.700 0.317 0.000 0.783 189 S N -0.371 115.374 115.700 0.075 0.000 2.423 189 S HA -0.145 4.324 4.470 -0.000 0.000 0.231 189 S C 1.475 176.081 174.600 0.010 0.000 1.014 189 S CA 0.969 59.183 58.200 0.023 0.000 0.965 189 S CB -1.097 62.117 63.200 0.024 0.000 0.785 189 S HN 0.269 nan 8.310 nan 0.000 0.495 190 E N 0.702 120.916 120.200 0.023 0.000 2.359 190 E HA 0.369 4.719 4.350 -0.000 0.000 0.187 190 E C -0.526 176.060 176.600 -0.024 0.000 1.081 190 E CA -0.091 56.315 56.400 0.011 0.000 0.929 190 E CB -0.023 29.698 29.700 0.033 0.000 1.086 190 E HN 0.503 nan 8.360 nan 0.000 0.462 191 L N 0.257 121.450 121.223 -0.050 0.000 2.393 191 L HA 0.303 4.642 4.340 -0.000 0.000 0.260 191 L C -0.448 176.365 176.870 -0.096 0.000 1.002 191 L CA -1.221 53.547 54.840 -0.120 0.000 0.818 191 L CB 2.202 44.132 42.059 -0.215 0.000 1.369 191 L HN -0.118 nan 8.230 nan 0.000 0.412 192 D N 0.846 121.180 120.400 -0.110 0.000 2.414 192 D HA 0.208 4.848 4.640 -0.000 0.000 0.242 192 D C 0.957 177.214 176.300 -0.071 0.000 1.129 192 D CA 0.615 54.572 54.000 -0.072 0.000 0.885 192 D CB 1.799 42.565 40.800 -0.057 0.000 1.198 192 D HN 0.596 nan 8.370 nan 0.000 0.437 193 A N 2.740 125.526 122.820 -0.055 0.000 1.986 193 A HA -0.221 4.098 4.320 -0.000 0.000 0.220 193 A C 2.176 179.730 177.584 -0.050 0.000 1.171 193 A CA 2.234 54.236 52.037 -0.058 0.000 0.640 193 A CB -1.064 17.901 19.000 -0.059 0.000 0.811 193 A HN 0.683 nan 8.150 nan 0.000 0.451 194 S N -0.326 115.350 115.700 -0.039 0.000 2.402 194 S HA -0.162 4.308 4.470 -0.000 0.000 0.233 194 S C 1.712 176.294 174.600 -0.030 0.000 1.030 194 S CA 1.545 59.727 58.200 -0.030 0.000 1.003 194 S CB -1.046 62.147 63.200 -0.010 0.000 0.813 194 S HN 0.301 nan 8.310 nan 0.000 0.477 195 V N 3.038 122.942 119.914 -0.017 0.000 2.216 195 V HA -0.169 3.951 4.120 -0.000 0.000 0.242 195 V C 3.188 179.340 176.094 0.097 0.000 1.042 195 V CA 2.306 64.635 62.300 0.049 0.000 0.991 195 V CB -1.764 30.033 31.823 -0.042 0.000 0.633 195 V HN 0.845 nan 8.190 nan 0.000 0.449 196 T N -0.880 113.731 114.554 0.096 0.000 3.007 196 T HA -0.022 4.328 4.350 -0.000 0.000 0.270 196 T C 1.637 176.359 174.700 0.036 0.000 1.107 196 T CA 1.155 63.341 62.100 0.144 0.000 1.118 196 T CB -0.391 68.510 68.868 0.056 0.000 0.889 196 T HN 0.470 nan 8.240 nan 0.000 0.506 197 A N 1.383 124.190 122.820 -0.020 0.000 2.209 197 A HA 0.156 4.475 4.320 -0.000 0.000 0.212 197 A C 2.451 180.012 177.584 -0.038 0.000 1.158 197 A CA 0.426 52.432 52.037 -0.052 0.000 0.742 197 A CB -0.551 18.413 19.000 -0.059 0.000 0.790 197 A HN 0.533 nan 8.150 nan 0.000 0.472 198 R N -0.899 119.592 120.500 -0.016 0.000 2.115 198 R HA 0.025 4.365 4.340 -0.000 0.000 0.226 198 R C -0.123 176.152 176.300 -0.042 0.000 1.100 198 R CA 0.734 56.813 56.100 -0.034 0.000 0.980 198 R CB -0.082 30.190 30.300 -0.046 0.000 0.875 198 R HN 0.282 nan 8.270 nan 0.000 0.445 199 V N 4.598 124.516 119.914 0.006 0.000 2.320 199 V HA 0.166 4.286 4.120 -0.000 0.000 0.265 199 V C -1.878 174.204 176.094 -0.020 0.000 1.048 199 V CA -1.778 60.497 62.300 -0.041 0.000 0.865 199 V CB 0.876 32.748 31.823 0.082 0.000 1.043 199 V HN 0.106 nan 8.190 nan 0.000 0.474 200 P HA 0.193 nan 4.420 nan 0.000 0.271 200 P C -0.239 177.012 177.300 -0.082 0.000 1.233 200 P CA -0.006 63.039 63.100 -0.092 0.000 0.789 200 P CB 0.659 32.295 31.700 -0.107 0.000 0.951 201 T N -0.824 113.673 114.554 -0.096 0.000 2.807 201 T HA 0.644 4.994 4.350 -0.000 0.000 0.279 201 T C -0.073 174.593 174.700 -0.057 0.000 0.993 201 T CA -0.943 61.093 62.100 -0.105 0.000 0.970 201 T CB 1.442 70.177 68.868 -0.222 0.000 0.950 201 T HN 0.320 nan 8.240 nan 0.000 0.441 202 R N 1.196 121.699 120.500 0.005 0.000 2.832 202 R HA 0.660 4.999 4.340 -0.000 0.000 0.271 202 R C 0.864 177.259 176.300 0.158 0.000 0.996 202 R CA -0.894 55.228 56.100 0.038 0.000 0.977 202 R CB 1.453 31.740 30.300 -0.021 0.000 1.168 202 R HN 0.864 nan 8.270 nan 0.000 0.482 203 T N -3.141 111.471 114.554 0.095 0.000 3.044 203 T HA 0.063 4.412 4.350 -0.000 0.000 0.260 203 T C 0.455 175.117 174.700 -0.063 0.000 1.019 203 T CA -0.413 61.720 62.100 0.054 0.000 0.921 203 T CB -0.376 68.517 68.868 0.042 0.000 1.053 203 T HN 0.579 nan 8.240 nan 0.000 0.533 204 N N 1.806 120.468 118.700 -0.063 0.000 2.717 204 N HA 0.331 5.071 4.740 -0.000 0.000 0.314 204 N C 0.340 175.800 175.510 -0.084 0.000 1.324 204 N CA -1.149 51.842 53.050 -0.099 0.000 0.902 204 N CB 0.533 38.961 38.487 -0.098 0.000 1.126 204 N HN 0.068 nan 8.380 nan 0.000 0.579 205 R N -1.544 118.904 120.500 -0.087 0.000 2.546 205 R HA 0.227 4.566 4.340 -0.000 0.000 0.320 205 R C -0.715 175.538 176.300 -0.078 0.000 1.021 205 R CA -0.506 55.547 56.100 -0.079 0.000 1.088 205 R CB -0.100 30.153 30.300 -0.077 0.000 1.278 205 R HN 0.527 nan 8.270 nan 0.000 0.557 206 D N 2.487 122.838 120.400 -0.081 0.000 2.401 206 D HA -0.045 4.594 4.640 -0.000 0.000 0.254 206 D C 0.392 176.634 176.300 -0.098 0.000 1.192 206 D CA 0.376 54.324 54.000 -0.088 0.000 0.885 206 D CB 0.725 41.471 40.800 -0.089 0.000 1.147 206 D HN 0.246 nan 8.370 nan 0.000 0.478 207 N N 2.735 121.373 118.700 -0.104 0.000 2.200 207 N HA 0.014 4.754 4.740 -0.000 0.000 0.224 207 N C -0.298 175.127 175.510 -0.141 0.000 1.179 207 N CA -0.388 52.592 53.050 -0.116 0.000 0.877 207 N CB 0.221 38.644 38.487 -0.107 0.000 1.072 207 N HN 0.143 nan 8.380 nan 0.000 0.519 208 R N 0.001 120.413 120.500 -0.147 0.000 2.490 208 R HA 0.134 4.474 4.340 -0.000 0.000 0.280 208 R C 0.412 176.581 176.300 -0.217 0.000 1.077 208 R CA -0.549 55.444 56.100 -0.180 0.000 1.065 208 R CB 0.585 30.797 30.300 -0.147 0.000 1.003 208 R HN 0.012 nan 8.270 nan 0.000 0.470 209 Y N 1.786 121.782 120.300 -0.507 0.000 2.293 209 Y HA -0.023 4.527 4.550 -0.000 0.000 0.291 209 Y C -0.137 175.355 175.900 -0.681 0.000 1.137 209 Y CA 1.233 58.925 58.100 -0.681 0.000 1.202 209 Y CB 0.321 38.202 38.460 -0.966 0.000 0.990 209 Y HN 0.396 nan 8.280 nan 0.000 0.537 210 F N -2.171 117.701 119.950 -0.129 0.000 2.522 210 F HA 0.571 5.098 4.527 -0.000 0.000 0.324 210 F C 0.696 176.391 175.800 -0.175 0.000 1.077 210 F CA -0.709 57.148 58.000 -0.239 0.000 0.944 210 F CB 1.509 40.290 39.000 -0.364 0.000 1.175 210 F HN -0.249 nan 8.300 nan 0.000 0.468 211 A N 0.147 122.980 122.820 0.021 0.000 2.430 211 A HA 0.219 4.539 4.320 -0.000 0.000 0.243 211 A C -0.140 177.409 177.584 -0.057 0.000 1.254 211 A CA -0.305 51.707 52.037 -0.041 0.000 0.914 211 A CB -0.578 18.382 19.000 -0.067 0.000 0.998 211 A HN 0.685 nan 8.150 nan 0.000 0.515 212 D N 0.351 120.734 120.400 -0.029 0.000 2.478 212 D HA 0.095 4.734 4.640 -0.000 0.000 0.234 212 D C 1.270 177.458 176.300 -0.186 0.000 1.154 212 D CA 0.756 54.706 54.000 -0.084 0.000 0.874 212 D CB 0.618 41.394 40.800 -0.040 0.000 1.198 212 D HN 0.145 nan 8.370 nan 0.000 0.455 213 T N 0.695 115.054 114.554 -0.325 0.000 2.746 213 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 213 T C 0.445 174.668 174.700 -0.795 0.000 1.039 213 T CA 1.260 62.977 62.100 -0.638 0.000 1.142 213 T CB -0.241 68.029 68.868 -0.997 0.000 0.866 213 T HN 0.381 nan 8.240 nan 0.000 0.444 214 Y N 1.689 121.822 120.300 -0.279 0.000 2.575 214 Y HA 0.472 5.022 4.550 -0.000 0.000 0.326 214 Y C 0.037 175.751 175.900 -0.310 0.000 0.979 214 Y CA -1.035 56.772 58.100 -0.488 0.000 1.286 214 Y CB 0.572 38.523 38.460 -0.848 0.000 1.093 214 Y HN 0.031 nan 8.280 nan 0.000 0.501 215 Q N 2.940 122.699 119.800 -0.068 0.000 2.341 215 Q HA 0.861 5.201 4.340 -0.000 0.000 0.268 215 Q C -0.978 175.145 176.000 0.206 0.000 1.013 215 Q CA -0.874 54.998 55.803 0.115 0.000 0.798 215 Q CB 2.265 31.083 28.738 0.133 0.000 1.253 215 Q HN 0.750 nan 8.270 nan 0.000 0.457 216 A N 2.786 125.843 122.820 0.396 0.000 2.608 216 A HA 0.721 5.041 4.320 -0.000 0.000 0.292 216 A C -1.499 176.529 177.584 0.740 0.000 1.066 216 A CA -0.782 51.570 52.037 0.525 0.000 0.676 216 A CB 1.517 20.797 19.000 0.467 0.000 1.277 216 A HN 0.532 nan 8.150 nan 0.000 0.413 217 M N 1.178 121.137 119.600 0.597 0.000 2.404 217 M HA 0.405 4.885 4.480 -0.000 0.000 0.338 217 M C -2.597 173.775 176.300 0.120 0.000 1.150 217 M CA -2.513 53.002 55.300 0.358 0.000 1.016 217 M CB 0.816 33.519 32.600 0.173 0.000 1.672 217 M HN 0.278 nan 8.290 nan 0.000 0.448 218 P HA -0.031 nan 4.420 nan 0.000 0.260 218 P C 0.924 177.972 177.300 -0.420 0.000 1.185 218 P CA -0.099 62.614 63.100 -0.646 0.000 0.763 218 P CB 0.230 31.471 31.700 -0.764 0.000 0.776 219 L N 4.813 125.762 121.223 -0.456 0.000 2.021 219 L HA -0.214 4.126 4.340 -0.000 0.000 0.215 219 L C 1.402 177.989 176.870 -0.473 0.000 1.074 219 L CA 2.208 56.778 54.840 -0.449 0.000 0.760 219 L CB -0.981 40.711 42.059 -0.611 0.000 0.889 219 L HN 0.487 nan 8.230 nan 0.000 0.433 220 H N -0.746 118.222 119.070 -0.170 0.000 2.505 220 H HA 0.559 5.115 4.556 -0.000 0.000 0.286 220 H C 0.817 176.061 175.328 -0.139 0.000 1.072 220 H CA 0.411 56.391 56.048 -0.113 0.000 1.141 220 H CB -0.329 29.382 29.762 -0.085 0.000 1.550 220 H HN 0.359 nan 8.280 nan 0.000 0.547 221 G N -0.125 108.588 108.800 -0.145 0.000 2.629 221 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.686 221 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.686 221 G C 0.044 174.831 174.900 -0.188 0.000 1.232 221 G CA -0.603 44.395 45.100 -0.170 0.000 0.803 221 G HN 0.204 nan 8.290 nan 0.000 0.638 222 Y N 0.578 120.834 120.300 -0.073 0.000 2.145 222 Y HA -0.142 4.408 4.550 -0.000 0.000 0.286 222 Y C 3.410 179.390 175.900 0.132 0.000 1.145 222 Y CA 2.585 60.689 58.100 0.007 0.000 1.148 222 Y CB -0.430 38.075 38.460 0.075 0.000 0.981 222 Y HN 0.670 nan 8.280 nan 0.000 0.507 223 T N 0.131 114.795 114.554 0.185 0.000 2.699 223 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 223 T C 1.983 176.752 174.700 0.114 0.000 1.036 223 T CA 1.316 63.497 62.100 0.136 0.000 1.147 223 T CB -0.169 68.666 68.868 -0.054 0.000 0.862 223 T HN 0.204 nan 8.240 nan 0.000 0.446 224 R N 0.712 121.229 120.500 0.029 0.000 2.073 224 R HA 0.026 4.366 4.340 -0.000 0.000 0.234 224 R C 2.470 178.745 176.300 -0.042 0.000 1.134 224 R CA 1.179 57.278 56.100 -0.003 0.000 0.952 224 R CB -0.912 29.386 30.300 -0.004 0.000 0.850 224 R HN 0.473 nan 8.270 nan 0.000 0.433 225 M N -0.217 119.317 119.600 -0.110 0.000 2.080 225 M HA -0.193 4.287 4.480 -0.000 0.000 0.260 225 M C 1.757 177.893 176.300 -0.274 0.000 1.068 225 M CA 1.864 57.023 55.300 -0.235 0.000 1.109 225 M CB -0.215 32.154 32.600 -0.384 0.000 1.342 225 M HN -0.015 nan 8.290 nan 0.000 0.405 226 F N 0.673 120.511 119.950 -0.188 0.000 2.171 226 F HA -0.217 4.309 4.527 -0.000 0.000 0.300 226 F C 2.560 178.245 175.800 -0.192 0.000 1.090 226 F CA 1.628 59.489 58.000 -0.232 0.000 1.293 226 F CB -0.502 38.371 39.000 -0.211 0.000 1.013 226 F HN 0.281 nan 8.300 nan 0.000 0.486 227 Q N -0.046 119.780 119.800 0.043 0.000 2.124 227 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 227 Q C 1.895 177.868 176.000 -0.046 0.000 0.977 227 Q CA 1.363 57.166 55.803 -0.000 0.000 0.850 227 Q CB -0.237 28.507 28.738 0.009 0.000 0.901 227 Q HN 0.396 nan 8.270 nan 0.000 0.429 228 N N 0.389 119.049 118.700 -0.066 0.000 2.171 228 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 228 N C 1.613 177.040 175.510 -0.138 0.000 1.021 228 N CA 0.965 53.992 53.050 -0.038 0.000 0.854 228 N CB -0.194 38.319 38.487 0.042 0.000 0.994 228 N HN 0.231 nan 8.380 nan 0.000 0.426 229 M N 0.352 119.701 119.600 -0.419 0.000 2.149 229 M HA -0.061 4.419 4.480 -0.000 0.000 0.261 229 M C 0.898 176.972 176.300 -0.377 0.000 1.064 229 M CA 1.353 56.170 55.300 -0.805 0.000 1.102 229 M CB 0.081 32.150 32.600 -0.884 0.000 1.369 229 M HN 0.028 nan 8.290 nan 0.000 0.408 230 L N -0.639 120.463 121.223 -0.201 0.000 2.685 230 L HA 0.100 4.440 4.340 -0.000 0.000 0.233 230 L C 1.981 178.808 176.870 -0.071 0.000 1.173 230 L CA -0.150 54.620 54.840 -0.117 0.000 0.961 230 L CB -0.356 41.657 42.059 -0.078 0.000 1.217 230 L HN 0.317 nan 8.230 nan 0.000 0.478 231 S N -2.015 113.649 115.700 -0.060 0.000 2.436 231 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 231 S C 1.238 175.832 174.600 -0.009 0.000 1.014 231 S CA 0.058 58.244 58.200 -0.024 0.000 0.950 231 S CB -0.119 63.075 63.200 -0.010 0.000 0.784 231 S HN 0.344 nan 8.310 nan 0.000 0.504 232 S N 3.260 118.955 115.700 -0.009 0.000 2.573 232 S HA 0.098 4.568 4.470 -0.000 0.000 0.297 232 S C -1.697 172.913 174.600 0.017 0.000 1.280 232 S CA -0.852 57.353 58.200 0.009 0.000 1.061 232 S CB 0.489 63.695 63.200 0.010 0.000 0.812 232 S HN 0.192 nan 8.310 nan 0.000 0.500 233 P HA 0.032 nan 4.420 nan 0.000 0.230 233 P C 0.371 177.706 177.300 0.057 0.000 1.158 233 P CA 0.620 63.743 63.100 0.038 0.000 0.769 233 P CB 0.030 31.753 31.700 0.037 0.000 0.807 234 N N -0.816 117.918 118.700 0.058 0.000 2.412 234 N HA 0.071 4.810 4.740 -0.000 0.000 0.184 234 N C 0.415 175.973 175.510 0.081 0.000 1.101 234 N CA 0.372 53.473 53.050 0.085 0.000 0.881 234 N CB -0.001 38.535 38.487 0.082 0.000 0.969 234 N HN 0.230 nan 8.380 nan 0.000 0.459 235 I N 1.477 122.069 120.570 0.037 0.000 2.330 235 I HA 0.183 4.353 4.170 -0.000 0.000 0.289 235 I C -0.284 175.827 176.117 -0.011 0.000 1.001 235 I CA -0.771 60.526 61.300 -0.004 0.000 1.193 235 I CB 1.004 38.983 38.000 -0.036 0.000 1.345 235 I HN -0.341 nan 8.210 nan 0.000 0.461 236 K N 6.258 126.627 120.400 -0.052 0.000 2.185 236 K HA 0.535 4.855 4.320 -0.000 0.000 0.269 236 K C -0.732 175.801 176.600 -0.112 0.000 0.987 236 K CA -0.723 55.531 56.287 -0.054 0.000 0.865 236 K CB 2.395 34.878 32.500 -0.028 0.000 1.090 236 K HN 0.253 nan 8.250 nan 0.000 0.450 237 V N 3.803 123.674 119.914 -0.072 0.000 2.370 237 V HA 0.437 4.556 4.120 -0.000 0.000 0.283 237 V C -0.148 175.900 176.094 -0.076 0.000 1.023 237 V CA -0.744 61.505 62.300 -0.085 0.000 0.857 237 V CB 1.292 33.076 31.823 -0.065 0.000 0.985 237 V HN 0.735 nan 8.190 nan 0.000 0.443 238 M N 6.667 126.208 119.600 -0.098 0.000 2.053 238 M HA 0.579 5.059 4.480 -0.000 0.000 0.297 238 M C -1.556 174.689 176.300 -0.091 0.000 0.921 238 M CA -0.225 55.028 55.300 -0.078 0.000 0.918 238 M CB 0.932 33.485 32.600 -0.079 0.000 1.499 238 M HN 0.534 nan 8.290 nan 0.000 0.422 239 L N 3.112 124.286 121.223 -0.081 0.000 2.365 239 L HA 0.532 4.872 4.340 -0.000 0.000 0.267 239 L C 0.807 177.626 176.870 -0.084 0.000 1.033 239 L CA -0.840 53.937 54.840 -0.104 0.000 0.802 239 L CB 1.121 43.114 42.059 -0.109 0.000 1.267 239 L HN 0.909 nan 8.230 nan 0.000 0.457 240 N N -0.336 118.302 118.700 -0.104 0.000 2.735 240 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 240 N C -1.079 174.398 175.510 -0.054 0.000 1.083 240 N CA 0.979 53.984 53.050 -0.076 0.000 0.703 240 N CB -0.590 37.866 38.487 -0.052 0.000 1.005 240 N HN 0.745 nan 8.380 nan 0.000 0.550 241 T N 0.167 114.684 114.554 -0.060 0.000 2.937 241 T HA 0.136 4.486 4.350 -0.000 0.000 0.297 241 T C -1.135 173.549 174.700 -0.027 0.000 0.991 241 T CA -0.737 61.339 62.100 -0.040 0.000 0.990 241 T CB 1.645 70.489 68.868 -0.040 0.000 0.991 241 T HN 0.113 nan 8.240 nan 0.000 0.440 242 D N 1.862 122.249 120.400 -0.021 0.000 2.390 242 D HA 0.044 4.684 4.640 -0.000 0.000 0.249 242 D C 1.244 177.529 176.300 -0.026 0.000 1.144 242 D CA -0.397 53.606 54.000 0.004 0.000 0.880 242 D CB 0.730 41.504 40.800 -0.044 0.000 1.182 242 D HN 0.733 nan 8.370 nan 0.000 0.451 243 Y N 3.408 123.664 120.300 -0.074 0.000 2.315 243 Y HA -0.130 4.419 4.550 -0.000 0.000 0.288 243 Y C 1.905 177.735 175.900 -0.117 0.000 1.154 243 Y CA 0.824 58.860 58.100 -0.108 0.000 1.229 243 Y CB -0.203 38.208 38.460 -0.082 0.000 0.980 243 Y HN 0.290 nan 8.280 nan 0.000 0.540 244 R N 0.873 120.819 120.500 -0.924 0.000 2.193 244 R HA -0.097 4.243 4.340 -0.000 0.000 0.229 244 R C 1.373 177.468 176.300 -0.343 0.000 1.110 244 R CA 1.465 57.112 56.100 -0.754 0.000 0.988 244 R CB -0.219 29.679 30.300 -0.670 0.000 0.871 244 R HN 0.622 nan 8.270 nan 0.000 0.458 245 E N 0.306 120.366 120.200 -0.233 0.000 2.489 245 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 245 E C 1.471 177.990 176.600 -0.135 0.000 1.057 245 E CA 0.507 56.846 56.400 -0.102 0.000 0.866 245 E CB 0.382 30.058 29.700 -0.039 0.000 0.916 245 E HN 0.516 nan 8.360 nan 0.000 0.500 246 I N -5.427 114.949 120.570 -0.323 0.000 4.983 246 I HA 0.336 4.506 4.170 -0.000 0.000 0.346 246 I C 1.893 177.644 176.117 -0.610 0.000 1.261 246 I CA -0.001 60.887 61.300 -0.687 0.000 1.406 246 I CB 0.130 37.906 38.000 -0.372 0.000 1.529 246 I HN -0.121 nan 8.210 nan 0.000 0.524 247 A N 1.609 124.268 122.820 -0.268 0.000 2.076 247 A HA -0.192 4.127 4.320 -0.000 0.000 0.220 247 A C 1.663 179.250 177.584 0.004 0.000 1.160 247 A CA 2.281 54.327 52.037 0.016 0.000 0.653 247 A CB -0.670 18.371 19.000 0.068 0.000 0.801 247 A HN 0.495 nan 8.150 nan 0.000 0.455 248 D N -1.244 119.060 120.400 -0.161 0.000 2.234 248 D HA -0.006 4.633 4.640 -0.000 0.000 0.205 248 D C 1.112 177.465 176.300 0.089 0.000 0.962 248 D CA 1.482 55.479 54.000 -0.005 0.000 0.855 248 D CB -0.073 40.796 40.800 0.115 0.000 0.951 248 D HN 0.725 nan 8.370 nan 0.000 0.500 249 F N -1.965 118.032 119.950 0.079 0.000 2.915 249 F HA 0.405 4.931 4.527 -0.000 0.000 0.347 249 F C 0.170 176.031 175.800 0.102 0.000 1.104 249 F CA -0.632 57.407 58.000 0.065 0.000 1.126 249 F CB -0.045 38.980 39.000 0.041 0.000 1.145 249 F HN -0.312 nan 8.300 nan 0.000 0.541 250 I N 4.299 124.856 120.570 -0.022 0.000 2.304 250 I HA 0.333 4.502 4.170 -0.000 0.000 0.291 250 I C -2.349 173.940 176.117 0.286 0.000 1.018 250 I CA -1.975 59.428 61.300 0.171 0.000 1.260 250 I CB 0.988 39.076 38.000 0.146 0.000 1.390 250 I HN -0.212 nan 8.210 nan 0.000 0.475 251 P HA 0.125 nan 4.420 nan 0.000 0.270 251 P C -1.039 176.413 177.300 0.254 0.000 1.242 251 P CA 0.228 63.392 63.100 0.107 0.000 0.768 251 P CB -0.030 31.689 31.700 0.031 0.000 0.820 252 F N 0.437 120.435 119.950 0.081 0.000 2.608 252 F HA 0.456 4.983 4.527 -0.000 0.000 0.309 252 F C 0.725 176.543 175.800 0.030 0.000 1.103 252 F CA -0.938 57.123 58.000 0.102 0.000 0.954 252 F CB 1.064 40.146 39.000 0.136 0.000 1.267 252 F HN -0.016 nan 8.300 nan 0.000 0.444 253 Q N 1.208 121.067 119.800 0.097 0.000 2.062 253 Q HA 0.006 4.345 4.340 -0.000 0.000 0.196 253 Q C -0.227 175.800 176.000 0.045 0.000 0.967 253 Q CA 1.597 57.383 55.803 -0.027 0.000 0.832 253 Q CB -0.128 28.570 28.738 -0.067 0.000 0.899 253 Q HN 0.891 nan 8.270 nan 0.000 0.442 254 H N -1.467 117.616 119.070 0.021 0.000 2.821 254 H HA 0.540 5.096 4.556 -0.000 0.000 0.373 254 H C -1.333 174.181 175.328 0.309 0.000 1.165 254 H CA -0.569 55.531 56.048 0.087 0.000 1.154 254 H CB 1.673 31.360 29.762 -0.125 0.000 1.765 254 H HN -0.019 nan 8.280 nan 0.000 0.549 255 M N 5.481 125.113 119.600 0.054 0.000 2.364 255 M HA 0.469 4.948 4.480 -0.000 0.000 0.334 255 M C -1.606 174.758 176.300 0.107 0.000 1.107 255 M CA -0.663 54.686 55.300 0.082 0.000 0.988 255 M CB 0.885 33.499 32.600 0.022 0.000 1.673 255 M HN 0.550 nan 8.290 nan 0.000 0.441 256 I N 4.984 125.607 120.570 0.088 0.000 2.362 256 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 256 I C -1.548 174.483 176.117 -0.144 0.000 0.994 256 I CA -0.787 60.517 61.300 0.007 0.000 1.158 256 I CB 1.214 39.234 38.000 0.033 0.000 1.315 256 I HN 0.662 nan 8.210 nan 0.000 0.451 257 Y N 5.516 125.553 120.300 -0.440 0.000 2.352 257 Y HA 0.340 4.890 4.550 -0.000 0.000 0.339 257 Y C 0.855 176.560 175.900 -0.325 0.000 0.992 257 Y CA -0.533 57.248 58.100 -0.531 0.000 1.100 257 Y CB 1.795 39.671 38.460 -0.973 0.000 1.192 257 Y HN 0.628 nan 8.280 nan 0.000 0.458 258 T N 1.002 115.050 114.554 -0.843 0.000 3.111 258 T HA 0.401 4.751 4.350 -0.000 0.000 0.284 258 T C 0.695 175.009 174.700 -0.644 0.000 0.983 258 T CA 0.172 61.957 62.100 -0.525 0.000 0.900 258 T CB -0.331 68.373 68.868 -0.274 0.000 1.132 258 T HN 0.745 nan 8.240 nan 0.000 0.531 259 G N 2.239 110.239 108.800 -1.332 0.000 2.494 259 G HA2 0.581 4.541 3.960 -0.000 0.000 0.270 259 G HA3 0.581 4.541 3.960 -0.000 0.000 0.270 259 G C -2.805 171.984 174.900 -0.185 0.000 1.423 259 G CA -1.604 43.073 45.100 -0.705 0.000 1.055 259 G HN 0.222 nan 8.290 nan 0.000 0.536 260 P HA 0.173 nan 4.420 nan 0.000 0.275 260 P C 1.149 178.675 177.300 0.377 0.000 1.227 260 P CA -0.434 62.718 63.100 0.087 0.000 0.781 260 P CB 1.268 32.883 31.700 -0.141 0.000 0.906 261 V N 1.573 121.732 119.914 0.408 0.000 2.244 261 V HA -0.235 3.885 4.120 -0.000 0.000 0.244 261 V C 1.955 178.057 176.094 0.014 0.000 1.042 261 V CA 2.256 64.746 62.300 0.316 0.000 1.006 261 V CB -1.717 30.289 31.823 0.306 0.000 0.641 261 V HN 0.500 nan 8.190 nan 0.000 0.446 262 D N 2.630 122.867 120.400 -0.271 0.000 2.133 262 D HA -0.257 4.383 4.640 -0.000 0.000 0.192 262 D C 2.001 177.934 176.300 -0.613 0.000 1.001 262 D CA 2.277 55.852 54.000 -0.709 0.000 0.844 262 D CB -0.786 39.867 40.800 -0.245 0.000 0.944 262 D HN 0.520 nan 8.370 nan 0.000 0.447 263 A N -0.085 122.400 122.820 -0.558 0.000 1.902 263 A HA -0.087 4.232 4.320 -0.000 0.000 0.217 263 A C 2.215 179.524 177.584 -0.459 0.000 1.181 263 A CA 1.405 52.923 52.037 -0.865 0.000 0.623 263 A CB -1.330 17.535 19.000 -0.224 0.000 0.818 263 A HN 0.272 nan 8.150 nan 0.000 0.443 264 F N -0.450 119.264 119.950 -0.393 0.000 2.120 264 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 264 F C 1.043 176.498 175.800 -0.575 0.000 1.095 264 F CA 1.499 59.156 58.000 -0.572 0.000 1.249 264 F CB -0.174 38.280 39.000 -0.911 0.000 0.995 264 F HN 0.196 nan 8.300 nan 0.000 0.480 265 F N 1.073 121.023 119.950 -0.000 0.000 2.798 265 F HA 0.168 4.695 4.527 -0.000 0.000 0.291 265 F C 0.339 176.076 175.800 -0.105 0.000 1.174 265 F CA -0.438 57.561 58.000 -0.002 0.000 1.392 265 F CB -0.737 38.375 39.000 0.188 0.000 0.966 265 F HN -0.101 nan 8.300 nan 0.000 0.509 266 D N -0.035 120.260 120.400 -0.174 0.000 2.737 266 D HA -0.303 4.336 4.640 -0.000 0.000 0.233 266 D C 0.134 176.483 176.300 0.083 0.000 1.155 266 D CA 0.928 54.849 54.000 -0.131 0.000 0.667 266 D CB -1.814 38.986 40.800 -0.000 0.000 1.060 266 D HN 0.445 nan 8.370 nan 0.000 0.427 267 F N -3.139 116.927 119.950 0.193 0.000 3.067 267 F HA -0.375 4.152 4.527 -0.000 0.000 0.279 267 F C 2.348 178.281 175.800 0.222 0.000 0.945 267 F CA 0.464 58.609 58.000 0.241 0.000 0.948 267 F CB -2.693 36.401 39.000 0.156 0.000 0.898 267 F HN 0.439 nan 8.300 nan 0.000 0.746 268 C N -2.546 116.898 119.300 0.240 0.000 2.425 268 C HA -0.174 4.286 4.460 -0.000 0.000 0.277 268 C C 2.105 177.029 174.990 -0.110 0.000 1.280 268 C CA 1.171 60.156 59.018 -0.055 0.000 1.744 268 C CB -1.204 26.341 27.740 -0.326 0.000 1.989 268 C HN 0.552 nan 8.230 nan 0.000 0.491 269 Y N 2.670 123.021 120.300 0.084 0.000 2.468 269 Y HA 0.472 5.022 4.550 -0.000 0.000 0.268 269 Y C 1.569 177.560 175.900 0.152 0.000 1.177 269 Y CA 0.094 58.165 58.100 -0.047 0.000 1.265 269 Y CB -0.841 37.352 38.460 -0.444 0.000 1.103 269 Y HN 0.754 nan 8.280 nan 0.000 0.522 270 G N 0.433 109.481 108.800 0.413 0.000 2.663 270 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 270 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 270 G C -1.001 174.169 174.900 0.449 0.000 1.288 270 G CA -1.219 44.093 45.100 0.352 0.000 0.836 270 G HN 0.114 nan 8.290 nan 0.000 0.584 271 K N -0.122 120.460 120.400 0.303 0.000 2.416 271 K HA 0.439 4.759 4.320 -0.000 0.000 0.283 271 K C 0.592 177.364 176.600 0.286 0.000 1.037 271 K CA -0.278 56.191 56.287 0.303 0.000 0.995 271 K CB 0.450 33.028 32.500 0.129 0.000 0.938 271 K HN 0.598 nan 8.250 nan 0.000 0.475 272 L N 7.912 129.315 121.223 0.300 0.000 2.281 272 L HA 0.332 4.672 4.340 -0.000 0.000 0.285 272 L C -2.061 174.894 176.870 0.142 0.000 1.074 272 L CA -2.242 52.685 54.840 0.145 0.000 0.817 272 L CB 1.136 43.194 42.059 -0.002 0.000 1.168 272 L HN 0.601 nan 8.230 nan 0.000 0.434 273 P HA 0.042 nan 4.420 nan 0.000 0.261 273 P C -1.587 175.783 177.300 0.117 0.000 1.203 273 P CA 0.605 63.802 63.100 0.162 0.000 0.767 273 P CB 0.032 31.828 31.700 0.160 0.000 0.785 274 Y N 2.196 122.657 120.300 0.269 0.000 2.409 274 Y HA 0.510 5.060 4.550 -0.000 0.000 0.343 274 Y C 0.923 176.951 175.900 0.214 0.000 0.973 274 Y CA -1.029 57.221 58.100 0.250 0.000 1.064 274 Y CB 1.804 40.382 38.460 0.197 0.000 1.207 274 Y HN 0.145 nan 8.280 nan 0.000 0.452 275 R N 1.340 122.086 120.500 0.411 0.000 2.459 275 R HA 0.568 4.908 4.340 -0.000 0.000 0.281 275 R C -0.423 176.084 176.300 0.344 0.000 1.050 275 R CA -0.068 56.218 56.100 0.310 0.000 1.055 275 R CB 1.219 31.625 30.300 0.177 0.000 1.045 275 R HN 0.679 nan 8.270 nan 0.000 0.495 276 S N 2.324 118.176 115.700 0.253 0.000 2.751 276 S HA 0.795 5.265 4.470 -0.000 0.000 0.310 276 S C -1.469 173.325 174.600 0.322 0.000 1.128 276 S CA -0.743 57.631 58.200 0.289 0.000 0.931 276 S CB 0.692 63.955 63.200 0.105 0.000 1.177 276 S HN 0.406 nan 8.310 nan 0.000 0.530 277 L N 1.426 122.873 121.223 0.374 0.000 2.472 277 L HA 0.530 4.869 4.340 -0.000 0.000 0.260 277 L C -0.866 175.856 176.870 -0.246 0.000 0.963 277 L CA -0.544 54.289 54.840 -0.012 0.000 0.829 277 L CB 2.195 44.104 42.059 -0.250 0.000 1.348 277 L HN 0.701 nan 8.230 nan 0.000 0.408 278 E N 2.000 122.050 120.200 -0.250 0.000 2.166 278 E HA 0.537 4.887 4.350 -0.000 0.000 0.275 278 E C -1.728 174.729 176.600 -0.239 0.000 0.941 278 E CA -0.553 55.741 56.400 -0.176 0.000 0.784 278 E CB 1.156 30.858 29.700 0.002 0.000 1.115 278 E HN 0.339 nan 8.360 nan 0.000 0.399 279 F N 3.105 123.205 119.950 0.251 0.000 2.444 279 F HA 0.475 5.001 4.527 -0.000 0.000 0.342 279 F C 0.345 176.269 175.800 0.207 0.000 1.121 279 F CA -0.937 57.180 58.000 0.194 0.000 0.997 279 F CB 1.511 40.606 39.000 0.158 0.000 1.130 279 F HN 0.243 nan 8.300 nan 0.000 0.454 280 R N 2.995 123.706 120.500 0.352 0.000 2.320 280 R HA 0.299 4.639 4.340 -0.000 0.000 0.319 280 R C -0.768 175.660 176.300 0.214 0.000 0.969 280 R CA -0.653 55.624 56.100 0.296 0.000 0.857 280 R CB 0.765 31.245 30.300 0.301 0.000 1.160 280 R HN 0.679 nan 8.270 nan 0.000 0.491 281 H N 2.077 121.281 119.070 0.224 0.000 2.511 281 H HA 0.266 4.822 4.556 -0.000 0.000 0.346 281 H C -0.234 175.189 175.328 0.159 0.000 1.128 281 H CA 0.013 56.175 56.048 0.190 0.000 1.342 281 H CB 1.687 31.526 29.762 0.128 0.000 1.470 281 H HN 0.467 nan 8.280 nan 0.000 0.546 282 E N 1.234 121.596 120.200 0.271 0.000 2.308 282 E HA 0.244 4.594 4.350 -0.000 0.000 0.275 282 E C -1.013 175.693 176.600 0.177 0.000 0.890 282 E CA -0.742 55.772 56.400 0.191 0.000 0.754 282 E CB 2.357 32.210 29.700 0.255 0.000 1.207 282 E HN 0.441 nan 8.360 nan 0.000 0.426 283 T N 1.803 116.389 114.554 0.053 0.000 2.794 283 T HA 0.413 4.763 4.350 -0.000 0.000 0.280 283 T C -0.959 173.704 174.700 -0.062 0.000 0.987 283 T CA -0.602 61.523 62.100 0.042 0.000 0.993 283 T CB 0.525 69.389 68.868 -0.007 0.000 0.939 283 T HN 0.305 nan 8.240 nan 0.000 0.449 284 H N 0.855 119.923 119.070 -0.003 0.000 2.495 284 H HA 0.334 4.890 4.556 -0.000 0.000 0.348 284 H C -0.463 174.858 175.328 -0.011 0.000 1.113 284 H CA -0.783 55.267 56.048 0.003 0.000 1.195 284 H CB 1.106 30.874 29.762 0.010 0.000 1.521 284 H HN 0.446 nan 8.280 nan 0.000 0.509 285 D N 1.970 122.423 120.400 0.089 0.000 2.541 285 D HA 0.162 4.801 4.640 -0.000 0.000 0.231 285 D C -0.533 175.818 176.300 0.085 0.000 1.163 285 D CA 0.529 54.569 54.000 0.066 0.000 1.077 285 D CB -0.216 40.624 40.800 0.066 0.000 1.110 285 D HN 0.527 nan 8.370 nan 0.000 0.499 286 T N 0.670 115.265 114.554 0.069 0.000 2.843 286 T HA 0.078 4.428 4.350 -0.000 0.000 0.337 286 T C 0.548 175.271 174.700 0.038 0.000 1.754 286 T CA -0.568 61.570 62.100 0.062 0.000 1.052 286 T CB 0.949 69.856 68.868 0.063 0.000 1.588 286 T HN 0.130 nan 8.240 nan 0.000 0.493 287 E N 0.523 120.744 120.200 0.036 0.000 2.107 287 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 287 E C 0.571 177.159 176.600 -0.021 0.000 0.982 287 E CA 0.627 57.040 56.400 0.021 0.000 0.809 287 E CB 0.303 30.022 29.700 0.031 0.000 0.756 287 E HN 0.511 nan 8.360 nan 0.000 0.459 288 Q N 0.141 119.930 119.800 -0.019 0.000 2.289 288 Q HA 0.183 4.523 4.340 -0.000 0.000 0.270 288 Q C -0.538 175.447 176.000 -0.025 0.000 1.038 288 Q CA -0.242 55.536 55.803 -0.041 0.000 0.812 288 Q CB 1.776 30.499 28.738 -0.025 0.000 1.300 288 Q HN 0.075 nan 8.270 nan 0.000 0.427 289 L N 3.777 124.975 121.223 -0.040 0.000 2.467 289 L HA 0.439 4.778 4.340 -0.000 0.000 0.213 289 L C -0.676 176.175 176.870 -0.031 0.000 1.053 289 L CA 0.859 55.652 54.840 -0.080 0.000 0.847 289 L CB 0.773 42.712 42.059 -0.201 0.000 1.075 289 L HN 0.614 nan 8.230 nan 0.000 0.479 290 L N -0.360 120.892 121.223 0.048 0.000 2.333 290 L HA 0.407 4.747 4.340 -0.000 0.000 0.269 290 L C -1.689 175.224 176.870 0.072 0.000 1.010 290 L CA -1.794 53.063 54.840 0.028 0.000 0.818 290 L CB 1.099 43.130 42.059 -0.048 0.000 1.306 290 L HN -0.242 nan 8.230 nan 0.000 0.430 291 P HA -0.043 nan 4.420 nan 0.000 0.219 291 P C 0.132 177.290 177.300 -0.236 0.000 1.150 291 P CA 0.989 64.045 63.100 -0.073 0.000 0.814 291 P CB 0.218 31.869 31.700 -0.082 0.000 0.787 292 T N -5.564 108.729 114.554 -0.435 0.000 2.693 292 T HA 0.537 4.886 4.350 -0.000 0.000 0.278 292 T C 1.429 175.613 174.700 -0.859 0.000 0.994 292 T CA -0.211 61.495 62.100 -0.657 0.000 1.033 292 T CB 0.782 69.417 68.868 -0.388 0.000 1.342 292 T HN -0.084 nan 8.240 nan 0.000 0.538 293 G N 0.007 108.508 108.800 -0.499 0.000 2.443 293 G HA2 0.285 4.244 3.960 -0.000 0.000 0.219 293 G HA3 0.285 4.244 3.960 -0.000 0.000 0.219 293 G C 0.238 175.091 174.900 -0.078 0.000 1.131 293 G CA 0.673 45.722 45.100 -0.084 0.000 0.775 293 G HN 0.838 nan 8.290 nan 0.000 0.547 294 T N -0.671 113.754 114.554 -0.216 0.000 3.032 294 T HA 0.463 4.813 4.350 -0.000 0.000 0.312 294 T C -1.277 173.257 174.700 -0.277 0.000 1.078 294 T CA -0.443 61.531 62.100 -0.211 0.000 1.028 294 T CB 2.784 71.577 68.868 -0.125 0.000 1.091 294 T HN -0.112 nan 8.240 nan 0.000 0.457 295 V N 4.051 123.810 119.914 -0.259 0.000 2.378 295 V HA 0.434 4.554 4.120 -0.000 0.000 0.288 295 V C -0.298 175.578 176.094 -0.363 0.000 1.016 295 V CA -0.994 61.109 62.300 -0.330 0.000 0.840 295 V CB 1.486 33.097 31.823 -0.353 0.000 0.994 295 V HN 0.736 nan 8.190 nan 0.000 0.431 296 N N 3.233 121.752 118.700 -0.301 0.000 2.529 296 N HA 0.391 5.131 4.740 -0.000 0.000 0.278 296 N C -0.987 174.364 175.510 -0.264 0.000 1.146 296 N CA -0.054 52.931 53.050 -0.107 0.000 0.980 296 N CB 0.809 39.314 38.487 0.031 0.000 1.124 296 N HN 0.578 nan 8.380 nan 0.000 0.458 297 Y N 1.573 121.978 120.300 0.176 0.000 2.863 297 Y HA 0.293 4.843 4.550 -0.000 0.000 0.348 297 Y C -1.519 174.411 175.900 0.050 0.000 1.028 297 Y CA -1.605 56.563 58.100 0.112 0.000 1.213 297 Y CB 1.639 40.199 38.460 0.168 0.000 1.120 297 Y HN 0.547 nan 8.280 nan 0.000 0.598 298 P HA -0.081 nan 4.420 nan 0.000 0.219 298 P C 0.340 177.657 177.300 0.028 0.000 1.150 298 P CA 1.469 64.666 63.100 0.162 0.000 0.814 298 P CB 0.470 32.203 31.700 0.055 0.000 0.787 299 N N -0.878 117.821 118.700 -0.003 0.000 2.238 299 N HA 0.130 4.870 4.740 -0.000 0.000 0.235 299 N C -0.532 174.919 175.510 -0.099 0.000 1.209 299 N CA 0.200 53.215 53.050 -0.058 0.000 0.879 299 N CB 0.971 39.406 38.487 -0.087 0.000 1.136 299 N HN 0.162 nan 8.380 nan 0.000 0.517 300 D N 0.155 120.496 120.400 -0.099 0.000 2.753 300 D HA 0.310 4.950 4.640 -0.000 0.000 0.224 300 D C -0.657 175.419 176.300 -0.373 0.000 1.213 300 D CA -0.101 53.707 54.000 -0.320 0.000 0.833 300 D CB 2.110 42.677 40.800 -0.388 0.000 1.607 300 D HN -0.164 nan 8.370 nan 0.000 0.463 301 Y N -0.640 119.426 120.300 -0.391 0.000 2.503 301 Y HA -0.239 4.310 4.550 -0.000 0.000 0.021 301 Y C 1.007 176.574 175.900 -0.555 0.000 1.699 301 Y CA 0.057 57.766 58.100 -0.651 0.000 1.421 301 Y CB -1.080 36.554 38.460 -1.375 0.000 2.066 301 Y HN 0.498 nan 8.280 nan 0.000 0.253 302 A N 0.230 122.850 122.820 -0.334 0.000 2.021 302 A HA 0.139 4.458 4.320 -0.000 0.000 0.216 302 A C 0.279 177.772 177.584 -0.151 0.000 1.163 302 A CA 1.277 53.249 52.037 -0.107 0.000 0.676 302 A CB -0.601 18.491 19.000 0.154 0.000 0.818 302 A HN 0.646 nan 8.150 nan 0.000 0.453 303 Y N -1.705 118.474 120.300 -0.203 0.000 2.316 303 Y HA 0.490 5.040 4.550 -0.000 0.000 0.324 303 Y C 1.483 177.260 175.900 -0.204 0.000 1.267 303 Y CA -0.339 57.499 58.100 -0.437 0.000 1.311 303 Y CB -0.011 38.048 38.460 -0.668 0.000 1.267 303 Y HN 0.029 nan 8.280 nan 0.000 0.516 304 T N -1.598 112.928 114.554 -0.047 0.000 3.035 304 T HA 0.218 4.568 4.350 -0.000 0.000 0.259 304 T C 0.256 175.030 174.700 0.123 0.000 1.078 304 T CA 0.419 62.410 62.100 -0.182 0.000 1.132 304 T CB -0.191 68.386 68.868 -0.484 0.000 0.900 304 T HN 0.867 nan 8.240 nan 0.000 0.480 305 R N -0.621 120.009 120.500 0.217 0.000 2.728 305 R HA 0.623 4.963 4.340 -0.000 0.000 0.274 305 R C -2.331 173.935 176.300 -0.057 0.000 1.032 305 R CA -1.053 55.152 56.100 0.174 0.000 0.866 305 R CB 1.155 31.501 30.300 0.076 0.000 1.263 305 R HN 0.025 nan 8.270 nan 0.000 0.475 306 V N 0.307 120.108 119.914 -0.188 0.000 2.769 306 V HA 0.699 4.819 4.120 -0.000 0.000 0.312 306 V C -0.415 175.445 176.094 -0.389 0.000 1.061 306 V CA -0.864 61.114 62.300 -0.537 0.000 0.931 306 V CB 1.987 33.371 31.823 -0.732 0.000 1.010 306 V HN 0.825 nan 8.190 nan 0.000 0.433 307 S N 1.681 117.101 115.700 -0.467 0.000 2.538 307 S HA 0.500 4.970 4.470 -0.000 0.000 0.288 307 S C -0.808 173.470 174.600 -0.535 0.000 1.108 307 S CA -0.625 57.317 58.200 -0.429 0.000 0.971 307 S CB 1.913 64.852 63.200 -0.435 0.000 1.041 307 S HN 0.877 nan 8.310 nan 0.000 0.483 308 E N 2.248 122.255 120.200 -0.321 0.000 2.101 308 E HA 0.323 4.673 4.350 -0.000 0.000 0.260 308 E C -0.233 176.272 176.600 -0.157 0.000 0.897 308 E CA -0.415 55.866 56.400 -0.198 0.000 0.744 308 E CB 0.279 30.023 29.700 0.074 0.000 1.140 308 E HN 0.610 nan 8.360 nan 0.000 0.419 309 F N 3.120 123.018 119.950 -0.086 0.000 2.161 309 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 309 F C 2.079 177.787 175.800 -0.153 0.000 1.089 309 F CA 1.027 58.928 58.000 -0.166 0.000 1.282 309 F CB -0.045 38.793 39.000 -0.270 0.000 1.010 309 F HN 0.440 nan 8.300 nan 0.000 0.485 310 K N -0.556 119.847 120.400 0.004 0.000 2.113 310 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 310 K C 1.854 178.393 176.600 -0.103 0.000 1.047 310 K CA 1.396 57.637 56.287 -0.077 0.000 0.928 310 K CB -0.386 32.037 32.500 -0.127 0.000 0.716 310 K HN 0.363 nan 8.250 nan 0.000 0.446 311 H N 0.237 119.293 119.070 -0.023 0.000 2.387 311 H HA -0.112 4.443 4.556 -0.000 0.000 0.299 311 H C 2.127 177.358 175.328 -0.161 0.000 1.099 311 H CA 1.406 57.454 56.048 -0.000 0.000 1.315 311 H CB -0.052 29.747 29.762 0.060 0.000 1.380 311 H HN 0.211 nan 8.280 nan 0.000 0.513 312 I N 0.273 120.774 120.570 -0.114 0.000 2.494 312 I HA -0.148 4.021 4.170 -0.000 0.000 0.250 312 I C 2.527 178.410 176.117 -0.389 0.000 1.112 312 I CA 1.417 62.441 61.300 -0.461 0.000 1.438 312 I CB 0.002 37.951 38.000 -0.085 0.000 1.111 312 I HN 0.269 nan 8.210 nan 0.000 0.431 313 T N -2.406 112.059 114.554 -0.148 0.000 3.051 313 T HA 0.192 4.542 4.350 -0.000 0.000 0.255 313 T C 1.611 176.274 174.700 -0.062 0.000 1.085 313 T CA 0.567 62.616 62.100 -0.086 0.000 1.109 313 T CB 0.318 69.148 68.868 -0.064 0.000 0.921 313 T HN 0.456 nan 8.240 nan 0.000 0.488 314 G N 1.445 110.211 108.800 -0.057 0.000 2.160 314 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 314 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 314 G C -0.225 174.684 174.900 0.016 0.000 1.022 314 G CA 0.251 45.348 45.100 -0.006 0.000 0.741 314 G HN 0.929 nan 8.290 nan 0.000 0.508 315 Q N -0.157 119.651 119.800 0.013 0.000 2.288 315 Q HA 0.425 4.765 4.340 -0.000 0.000 0.254 315 Q C 0.604 176.646 176.000 0.069 0.000 0.932 315 Q CA -0.701 55.135 55.803 0.055 0.000 0.902 315 Q CB 0.503 29.283 28.738 0.070 0.000 1.203 315 Q HN 0.473 nan 8.270 nan 0.000 0.415 316 R N 3.652 124.205 120.500 0.087 0.000 2.221 316 R HA 0.212 4.552 4.340 -0.000 0.000 0.327 316 R C -1.354 175.033 176.300 0.146 0.000 1.033 316 R CA -0.180 55.972 56.100 0.088 0.000 0.887 316 R CB 0.586 30.921 30.300 0.058 0.000 1.057 316 R HN 0.691 nan 8.270 nan 0.000 0.455 317 H N 3.384 122.474 119.070 0.034 0.000 3.085 317 H HA 0.044 4.600 4.556 -0.000 0.000 0.356 317 H C 0.116 175.470 175.328 0.043 0.000 1.178 317 H CA -0.487 55.590 56.048 0.048 0.000 1.214 317 H CB 1.230 30.997 29.762 0.009 0.000 1.881 317 H HN 0.913 nan 8.280 nan 0.000 0.538 318 H N 2.033 121.092 119.070 -0.018 0.000 2.547 318 H HA 0.152 4.708 4.556 -0.000 0.000 0.272 318 H C -0.451 174.981 175.328 0.173 0.000 0.989 318 H CA 0.179 56.258 56.048 0.050 0.000 1.214 318 H CB 0.980 30.722 29.762 -0.033 0.000 1.389 318 H HN 0.453 nan 8.280 nan 0.000 0.577 319 Q N 0.175 119.932 119.800 -0.071 0.000 2.486 319 Q HA 0.490 4.830 4.340 -0.000 0.000 0.274 319 Q C -0.822 175.153 176.000 -0.043 0.000 1.076 319 Q CA -0.954 54.791 55.803 -0.097 0.000 0.872 319 Q CB 2.510 31.116 28.738 -0.221 0.000 1.383 319 Q HN 0.140 nan 8.270 nan 0.000 0.478 320 T N -0.213 114.306 114.554 -0.059 0.000 2.956 320 T HA 0.469 4.818 4.350 -0.000 0.000 0.312 320 T C -1.486 173.212 174.700 -0.003 0.000 1.151 320 T CA -0.378 61.688 62.100 -0.056 0.000 1.024 320 T CB 1.494 70.338 68.868 -0.041 0.000 1.140 320 T HN 0.419 nan 8.240 nan 0.000 0.473 321 S N 2.136 117.842 115.700 0.010 0.000 2.482 321 S HA 0.789 5.259 4.470 -0.000 0.000 0.303 321 S C -0.104 174.581 174.600 0.143 0.000 1.091 321 S CA -0.648 57.618 58.200 0.110 0.000 1.057 321 S CB 1.346 64.610 63.200 0.106 0.000 1.031 321 S HN 0.804 nan 8.310 nan 0.000 0.485 322 V N 0.798 120.777 119.914 0.108 0.000 3.181 322 V HA 0.980 5.100 4.120 -0.000 0.000 0.314 322 V C -0.578 175.462 176.094 -0.090 0.000 1.173 322 V CA -0.801 61.432 62.300 -0.110 0.000 1.052 322 V CB 1.681 33.376 31.823 -0.214 0.000 1.123 322 V HN 0.600 nan 8.190 nan 0.000 0.454 323 V N 0.453 120.151 119.914 -0.359 0.000 2.817 323 V HA 0.611 4.731 4.120 -0.000 0.000 0.303 323 V C -1.833 174.004 176.094 -0.427 0.000 1.151 323 V CA -0.394 61.711 62.300 -0.326 0.000 0.929 323 V CB 2.050 33.657 31.823 -0.360 0.000 1.030 323 V HN 0.864 nan 8.190 nan 0.000 0.427 324 Y N 3.555 123.717 120.300 -0.231 0.000 2.361 324 Y HA 0.614 5.164 4.550 -0.000 0.000 0.332 324 Y C 0.549 176.327 175.900 -0.204 0.000 1.101 324 Y CA -0.372 57.517 58.100 -0.352 0.000 1.137 324 Y CB 1.639 39.756 38.460 -0.571 0.000 1.207 324 Y HN 0.555 nan 8.280 nan 0.000 0.463 325 E N 2.489 122.617 120.200 -0.120 0.000 2.145 325 E HA 0.278 4.628 4.350 -0.000 0.000 0.270 325 E C -1.745 174.725 176.600 -0.217 0.000 0.906 325 E CA -0.749 55.611 56.400 -0.067 0.000 0.761 325 E CB 1.157 30.873 29.700 0.027 0.000 1.116 325 E HN 0.508 nan 8.360 nan 0.000 0.408 326 Y N 3.033 123.321 120.300 -0.021 0.000 2.356 326 Y HA 0.269 4.819 4.550 -0.000 0.000 0.334 326 Y C -2.175 173.678 175.900 -0.078 0.000 0.958 326 Y CA -2.788 55.302 58.100 -0.017 0.000 1.196 326 Y CB 1.006 39.467 38.460 0.002 0.000 1.137 326 Y HN 0.385 nan 8.280 nan 0.000 0.485 327 P HA 0.109 nan 4.420 nan 0.000 0.266 327 P C -0.430 176.887 177.300 0.029 0.000 1.195 327 P CA 0.063 63.143 63.100 -0.034 0.000 0.768 327 P CB 0.698 32.331 31.700 -0.112 0.000 0.838 328 R N 1.719 122.241 120.500 0.037 0.000 2.651 328 R HA 0.518 4.857 4.340 -0.000 0.000 0.278 328 R C 0.604 176.946 176.300 0.069 0.000 1.010 328 R CA -0.845 55.288 56.100 0.054 0.000 0.896 328 R CB 1.780 32.116 30.300 0.060 0.000 1.211 328 R HN 0.392 nan 8.270 nan 0.000 0.456 329 A N 1.505 124.364 122.820 0.066 0.000 1.930 329 A HA 0.018 4.337 4.320 -0.000 0.000 0.215 329 A C 0.353 177.988 177.584 0.084 0.000 1.176 329 A CA 1.149 53.235 52.037 0.082 0.000 0.632 329 A CB 0.080 19.122 19.000 0.071 0.000 0.819 329 A HN 0.563 nan 8.150 nan 0.000 0.445 330 E N -1.962 118.276 120.200 0.063 0.000 2.227 330 E HA 0.571 4.920 4.350 -0.000 0.000 0.268 330 E C 0.242 176.872 176.600 0.050 0.000 0.990 330 E CA 0.758 57.190 56.400 0.053 0.000 0.856 330 E CB 1.506 31.228 29.700 0.037 0.000 1.159 330 E HN 0.766 nan 8.360 nan 0.000 0.401 331 G N 1.509 110.328 108.800 0.033 0.000 2.343 331 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.465 331 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.465 331 G C -1.375 173.486 174.900 -0.065 0.000 1.282 331 G CA -0.999 44.110 45.100 0.015 0.000 0.996 331 G HN 0.486 nan 8.290 nan 0.000 0.521 332 D N 1.685 121.998 120.400 -0.145 0.000 2.488 332 D HA 0.398 5.038 4.640 -0.000 0.000 0.238 332 D C -1.992 173.932 176.300 -0.625 0.000 1.138 332 D CA -0.018 53.773 54.000 -0.349 0.000 0.873 332 D CB 0.748 41.329 40.800 -0.364 0.000 1.183 332 D HN 0.183 nan 8.370 nan 0.000 0.458 333 P HA 0.069 nan 4.420 nan 0.000 0.270 333 P C -0.380 176.689 177.300 -0.386 0.000 1.242 333 P CA 0.355 63.231 63.100 -0.374 0.000 0.768 333 P CB 0.094 31.441 31.700 -0.589 0.000 0.820 334 Y N 1.166 121.509 120.300 0.071 0.000 2.664 334 Y HA 0.217 4.766 4.550 -0.000 0.000 0.278 334 Y C 0.365 176.118 175.900 -0.246 0.000 1.130 334 Y CA -0.157 57.895 58.100 -0.080 0.000 1.260 334 Y CB 0.384 38.812 38.460 -0.054 0.000 1.369 334 Y HN 0.188 nan 8.280 nan 0.000 0.499 335 Y N 1.286 121.724 120.300 0.230 0.000 2.350 335 Y HA 0.416 4.966 4.550 -0.000 0.000 0.338 335 Y C -2.658 173.319 175.900 0.128 0.000 0.961 335 Y CA -3.413 54.733 58.100 0.078 0.000 1.100 335 Y CB 1.119 39.567 38.460 -0.021 0.000 1.179 335 Y HN -0.193 nan 8.280 nan 0.000 0.454 336 P HA 0.103 nan 4.420 nan 0.000 0.271 336 P C -0.882 176.284 177.300 -0.223 0.000 1.216 336 P CA -0.222 62.575 63.100 -0.505 0.000 0.776 336 P CB 0.874 31.986 31.700 -0.980 0.000 0.881 337 V N 5.473 125.283 119.914 -0.173 0.000 2.294 337 V HA 0.263 4.383 4.120 -0.000 0.000 0.272 337 V C -2.161 173.884 176.094 -0.082 0.000 1.027 337 V CA -1.846 60.441 62.300 -0.022 0.000 0.823 337 V CB 0.868 32.783 31.823 0.153 0.000 1.030 337 V HN 0.492 nan 8.190 nan 0.000 0.457 338 P HA 0.426 nan 4.420 nan 0.000 0.280 338 P C -0.445 176.804 177.300 -0.084 0.000 1.300 338 P CA -0.173 62.873 63.100 -0.091 0.000 0.785 338 P CB 0.392 32.039 31.700 -0.089 0.000 0.874 339 R N 2.747 123.244 120.500 -0.006 0.000 2.687 339 R HA 0.365 4.705 4.340 -0.000 0.000 0.265 339 R C -2.737 173.577 176.300 0.022 0.000 1.048 339 R CA -1.724 54.370 56.100 -0.010 0.000 0.884 339 R CB -0.053 30.235 30.300 -0.020 0.000 1.258 339 R HN -0.046 nan 8.270 nan 0.000 0.469 340 P HA -0.334 nan 4.420 nan 0.000 0.220 340 P C 0.850 178.166 177.300 0.026 0.000 1.155 340 P CA 2.415 65.525 63.100 0.017 0.000 0.880 340 P CB 0.145 31.849 31.700 0.006 0.000 0.790 341 E N -1.575 118.642 120.200 0.028 0.000 2.042 341 E HA -0.120 4.230 4.350 -0.000 0.000 0.189 341 E C 1.642 178.267 176.600 0.041 0.000 0.974 341 E CA 0.838 57.255 56.400 0.028 0.000 0.806 341 E CB -0.989 28.727 29.700 0.028 0.000 0.769 341 E HN 0.112 nan 8.360 nan 0.000 0.451 342 N N 1.515 120.253 118.700 0.063 0.000 2.309 342 N HA -0.057 4.682 4.740 -0.000 0.000 0.182 342 N C 1.767 177.330 175.510 0.088 0.000 1.018 342 N CA 1.335 54.431 53.050 0.077 0.000 0.876 342 N CB -0.330 38.240 38.487 0.138 0.000 0.972 342 N HN 0.372 nan 8.380 nan 0.000 0.434 343 A N 0.471 123.363 122.820 0.120 0.000 2.070 343 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 343 A C 2.144 179.805 177.584 0.127 0.000 1.159 343 A CA 1.377 53.502 52.037 0.148 0.000 0.656 343 A CB -0.266 18.799 19.000 0.108 0.000 0.800 343 A HN 0.332 nan 8.150 nan 0.000 0.453 344 E N -0.821 119.415 120.200 0.061 0.000 2.127 344 E HA 0.113 4.463 4.350 -0.000 0.000 0.191 344 E C 1.877 178.459 176.600 -0.030 0.000 0.964 344 E CA 0.117 56.523 56.400 0.010 0.000 0.832 344 E CB -0.126 29.566 29.700 -0.014 0.000 0.790 344 E HN 0.513 nan 8.360 nan 0.000 0.465 345 L N 0.710 121.928 121.223 -0.009 0.000 2.043 345 L HA -0.245 4.094 4.340 -0.000 0.000 0.212 345 L C 2.368 179.263 176.870 0.042 0.000 1.075 345 L CA 1.699 56.538 54.840 -0.003 0.000 0.752 345 L CB -0.324 41.773 42.059 0.064 0.000 0.891 345 L HN 0.351 nan 8.230 nan 0.000 0.432 346 Y N 0.905 121.137 120.300 -0.113 0.000 2.145 346 Y HA -0.308 4.242 4.550 -0.000 0.000 0.286 346 Y C 2.523 178.403 175.900 -0.035 0.000 1.145 346 Y CA 1.855 59.882 58.100 -0.122 0.000 1.148 346 Y CB -0.285 37.970 38.460 -0.342 0.000 0.981 346 Y HN 0.051 nan 8.280 nan 0.000 0.507 347 K N 0.359 120.634 120.400 -0.209 0.000 2.160 347 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 347 K C 2.099 178.479 176.600 -0.367 0.000 1.047 347 K CA 1.790 57.895 56.287 -0.302 0.000 0.930 347 K CB -0.137 32.292 32.500 -0.119 0.000 0.720 347 K HN 0.383 nan 8.250 nan 0.000 0.450 348 K N 0.072 120.242 120.400 -0.382 0.000 1.978 348 K HA -0.188 4.132 4.320 -0.000 0.000 0.214 348 K C 2.185 178.534 176.600 -0.418 0.000 1.049 348 K CA 1.890 57.838 56.287 -0.565 0.000 0.939 348 K CB -0.425 31.474 32.500 -1.002 0.000 0.721 348 K HN 0.213 nan 8.250 nan 0.000 0.441 349 Y N 1.302 121.466 120.300 -0.227 0.000 2.207 349 Y HA -0.212 4.338 4.550 -0.000 0.000 0.287 349 Y C 2.549 178.184 175.900 -0.441 0.000 1.156 349 Y CA 1.344 59.314 58.100 -0.217 0.000 1.182 349 Y CB -0.149 38.284 38.460 -0.045 0.000 0.979 349 Y HN 0.289 nan 8.280 nan 0.000 0.521 350 E N 0.322 120.207 120.200 -0.526 0.000 2.153 350 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 350 E C 2.272 178.672 176.600 -0.333 0.000 0.988 350 E CA 0.841 56.907 56.400 -0.556 0.000 0.811 350 E CB -0.131 29.096 29.700 -0.789 0.000 0.746 350 E HN 0.465 nan 8.360 nan 0.000 0.466 351 A N 1.144 123.783 122.820 -0.302 0.000 1.858 351 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 351 A C 2.188 179.652 177.584 -0.200 0.000 1.190 351 A CA 1.153 53.063 52.037 -0.213 0.000 0.617 351 A CB -0.693 18.182 19.000 -0.209 0.000 0.827 351 A HN 0.303 nan 8.150 nan 0.000 0.443 352 L N -0.761 120.280 121.223 -0.304 0.000 2.131 352 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 352 L C 3.036 179.786 176.870 -0.200 0.000 1.092 352 L CA 0.921 55.515 54.840 -0.410 0.000 0.759 352 L CB -0.660 40.769 42.059 -1.050 0.000 0.903 352 L HN 0.467 nan 8.230 nan 0.000 0.435 353 A N 0.220 122.891 122.820 -0.247 0.000 1.873 353 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 353 A C 1.931 179.531 177.584 0.028 0.000 1.186 353 A CA 1.865 53.731 52.037 -0.286 0.000 0.616 353 A CB -0.458 18.005 19.000 -0.894 0.000 0.823 353 A HN 0.340 nan 8.150 nan 0.000 0.442 354 D N 0.250 120.636 120.400 -0.024 0.000 2.144 354 D HA -0.050 4.589 4.640 -0.000 0.000 0.199 354 D C 2.107 178.458 176.300 0.086 0.000 0.984 354 D CA 1.505 55.536 54.000 0.052 0.000 0.834 354 D CB -0.453 40.350 40.800 0.006 0.000 0.955 354 D HN 0.438 nan 8.370 nan 0.000 0.465 355 A N 0.913 123.767 122.820 0.058 0.000 2.015 355 A HA 0.163 4.483 4.320 -0.000 0.000 0.219 355 A C 1.468 179.134 177.584 0.136 0.000 1.163 355 A CA 0.835 52.915 52.037 0.072 0.000 0.646 355 A CB -0.439 18.578 19.000 0.029 0.000 0.806 355 A HN 0.198 nan 8.150 nan 0.000 0.448 356 A N 0.577 123.531 122.820 0.223 0.000 2.505 356 A HA 0.271 4.590 4.320 -0.000 0.000 0.271 356 A C 1.193 178.897 177.584 0.200 0.000 1.112 356 A CA -0.212 51.995 52.037 0.284 0.000 0.781 356 A CB 0.023 19.310 19.000 0.477 0.000 1.059 356 A HN 0.504 nan 8.150 nan 0.000 0.508 357 Q N 1.655 121.541 119.800 0.143 0.000 1.895 357 Q HA -0.167 4.172 4.340 -0.000 0.000 0.217 357 Q C 0.166 176.221 176.000 0.091 0.000 1.003 357 Q CA 1.842 57.711 55.803 0.110 0.000 0.871 357 Q CB -0.230 28.555 28.738 0.078 0.000 0.941 357 Q HN 0.850 nan 8.270 nan 0.000 0.421 358 D N 0.254 120.652 120.400 -0.004 0.000 2.413 358 D HA 0.117 4.757 4.640 -0.000 0.000 0.237 358 D C -0.526 175.385 176.300 -0.649 0.000 1.171 358 D CA 0.098 53.958 54.000 -0.234 0.000 0.839 358 D CB 0.220 40.937 40.800 -0.139 0.000 0.950 358 D HN -0.080 nan 8.370 nan 0.000 0.499 359 V N 0.525 120.271 119.914 -0.280 0.000 2.483 359 V HA 0.298 4.418 4.120 -0.000 0.000 0.297 359 V C 0.295 176.377 176.094 -0.020 0.000 1.027 359 V CA -0.683 61.454 62.300 -0.270 0.000 0.855 359 V CB 2.110 33.793 31.823 -0.233 0.000 0.995 359 V HN -0.101 nan 8.190 nan 0.000 0.424 360 T N 5.447 120.042 114.554 0.069 0.000 2.795 360 T HA 0.649 4.999 4.350 -0.000 0.000 0.282 360 T C -0.648 174.013 174.700 -0.065 0.000 0.980 360 T CA -0.033 62.182 62.100 0.192 0.000 1.012 360 T CB 0.556 69.609 68.868 0.308 0.000 0.936 360 T HN 0.307 nan 8.240 nan 0.000 0.457 361 F N 2.588 122.595 119.950 0.095 0.000 2.404 361 F HA 0.640 5.167 4.527 -0.000 0.000 0.354 361 F C 0.223 176.085 175.800 0.103 0.000 1.122 361 F CA -0.827 57.226 58.000 0.088 0.000 1.080 361 F CB 1.390 40.457 39.000 0.111 0.000 1.131 361 F HN 0.234 nan 8.300 nan 0.000 0.471 362 V N 3.023 123.051 119.914 0.191 0.000 2.932 362 V HA 0.957 5.077 4.120 -0.000 0.000 0.307 362 V C -0.509 175.654 176.094 0.115 0.000 1.147 362 V CA 0.144 62.539 62.300 0.160 0.000 0.951 362 V CB 1.492 33.388 31.823 0.122 0.000 1.031 362 V HN 1.145 nan 8.190 nan 0.000 0.426 363 G N 4.838 113.727 108.800 0.149 0.000 2.406 363 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.680 363 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.680 363 G C 0.075 175.049 174.900 0.122 0.000 1.338 363 G CA 0.126 45.307 45.100 0.135 0.000 0.941 363 G HN 1.247 nan 8.290 nan 0.000 0.633 364 R N -0.230 120.345 120.500 0.125 0.000 2.096 364 R HA -0.067 4.273 4.340 -0.000 0.000 0.240 364 R C 2.275 178.623 176.300 0.080 0.000 1.139 364 R CA 2.254 58.397 56.100 0.072 0.000 0.952 364 R CB -0.371 29.996 30.300 0.111 0.000 0.854 364 R HN 0.557 nan 8.270 nan 0.000 0.436 365 L N -0.133 121.150 121.223 0.100 0.000 2.072 365 L HA -0.009 4.330 4.340 -0.000 0.000 0.205 365 L C 2.755 179.783 176.870 0.263 0.000 1.079 365 L CA 1.083 56.020 54.840 0.162 0.000 0.752 365 L CB -0.485 41.553 42.059 -0.036 0.000 0.906 365 L HN 0.310 nan 8.230 nan 0.000 0.436 366 A N -0.092 122.840 122.820 0.187 0.000 1.968 366 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 366 A C 2.157 179.977 177.584 0.395 0.000 1.169 366 A CA 1.902 54.132 52.037 0.322 0.000 0.638 366 A CB -0.622 18.526 19.000 0.246 0.000 0.812 366 A HN 0.488 nan 8.150 nan 0.000 0.446 367 T N -7.233 107.480 114.554 0.265 0.000 3.092 367 T HA 0.207 4.557 4.350 -0.000 0.000 0.258 367 T C 0.299 174.968 174.700 -0.052 0.000 1.031 367 T CA 0.155 62.386 62.100 0.219 0.000 0.925 367 T CB -0.407 68.558 68.868 0.161 0.000 1.036 367 T HN 0.621 nan 8.240 nan 0.000 0.544 368 Y N 2.208 122.398 120.300 -0.185 0.000 3.168 368 Y HA -0.253 4.296 4.550 -0.000 0.000 0.207 368 Y C -0.341 175.340 175.900 -0.364 0.000 1.280 368 Y CA -0.048 57.841 58.100 -0.352 0.000 1.235 368 Y CB -1.797 36.139 38.460 -0.872 0.000 1.370 368 Y HN 0.451 nan 8.280 nan 0.000 0.537 369 R N 1.275 121.568 120.500 -0.346 0.000 2.439 369 R HA 0.230 4.570 4.340 -0.000 0.000 0.310 369 R C -0.692 175.441 176.300 -0.278 0.000 0.955 369 R CA -1.167 54.639 56.100 -0.490 0.000 0.853 369 R CB 0.930 30.591 30.300 -1.064 0.000 1.171 369 R HN 0.164 nan 8.270 nan 0.000 0.449 370 Y N 4.440 124.616 120.300 -0.208 0.000 2.641 370 Y HA -0.030 4.520 4.550 -0.000 0.000 0.338 370 Y C -0.947 175.073 175.900 0.200 0.000 1.203 370 Y CA -0.192 57.931 58.100 0.040 0.000 1.954 370 Y CB -0.464 38.064 38.460 0.113 0.000 1.960 370 Y HN 0.355 nan 8.280 nan 0.000 0.417 371 Y N 2.147 122.626 120.300 0.297 0.000 2.361 371 Y HA 0.268 4.818 4.550 -0.000 0.000 0.332 371 Y C 0.775 176.764 175.900 0.149 0.000 1.101 371 Y CA -1.681 56.516 58.100 0.162 0.000 1.137 371 Y CB 0.699 39.215 38.460 0.093 0.000 1.207 371 Y HN 0.341 nan 8.280 nan 0.000 0.463 372 N N 1.849 120.660 118.700 0.184 0.000 2.322 372 N HA 0.177 4.917 4.740 -0.000 0.000 0.270 372 N C 1.299 176.773 175.510 -0.060 0.000 1.286 372 N CA -0.152 52.916 53.050 0.029 0.000 0.948 372 N CB 0.448 38.849 38.487 -0.144 0.000 1.164 372 N HN 0.626 nan 8.380 nan 0.000 0.551 373 M N 0.343 119.851 119.600 -0.155 0.000 2.064 373 M HA -0.166 4.314 4.480 -0.000 0.000 0.260 373 M C 1.571 177.688 176.300 -0.306 0.000 1.073 373 M CA 1.474 56.613 55.300 -0.267 0.000 1.124 373 M CB -0.437 32.036 32.600 -0.212 0.000 1.326 373 M HN 0.565 nan 8.290 nan 0.000 0.410 374 D N 0.163 120.390 120.400 -0.287 0.000 2.182 374 D HA -0.237 4.403 4.640 -0.000 0.000 0.201 374 D C 1.633 177.818 176.300 -0.191 0.000 0.986 374 D CA 1.560 55.452 54.000 -0.181 0.000 0.847 374 D CB -0.585 39.988 40.800 -0.378 0.000 0.942 374 D HN 0.534 nan 8.370 nan 0.000 0.467 375 Q N 0.338 119.971 119.800 -0.278 0.000 2.046 375 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 375 Q C 2.751 178.571 176.000 -0.300 0.000 0.975 375 Q CA 1.128 56.690 55.803 -0.402 0.000 0.836 375 Q CB -0.037 28.288 28.738 -0.687 0.000 0.896 375 Q HN 0.193 nan 8.270 nan 0.000 0.428 376 V N 0.627 120.471 119.914 -0.117 0.000 2.332 376 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 376 V C 2.278 178.402 176.094 0.051 0.000 1.055 376 V CA 1.529 63.874 62.300 0.075 0.000 1.038 376 V CB -0.529 31.374 31.823 0.133 0.000 0.651 376 V HN 0.196 nan 8.190 nan 0.000 0.450 377 V N 0.191 120.098 119.914 -0.012 0.000 2.295 377 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 377 V C 2.690 178.785 176.094 0.003 0.000 1.049 377 V CA 2.109 64.436 62.300 0.045 0.000 1.024 377 V CB -1.130 30.741 31.823 0.080 0.000 0.648 377 V HN 0.576 nan 8.190 nan 0.000 0.447 378 A N -0.953 121.846 122.820 -0.034 0.000 1.902 378 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 378 A C 2.263 179.840 177.584 -0.011 0.000 1.181 378 A CA 2.041 54.052 52.037 -0.042 0.000 0.623 378 A CB -0.569 18.387 19.000 -0.074 0.000 0.818 378 A HN 0.596 nan 8.150 nan 0.000 0.443 379 Q N -0.542 119.264 119.800 0.010 0.000 2.096 379 Q HA -0.167 4.172 4.340 -0.000 0.000 0.204 379 Q C 2.199 178.254 176.000 0.092 0.000 0.982 379 Q CA 1.624 57.480 55.803 0.089 0.000 0.850 379 Q CB -0.312 28.544 28.738 0.198 0.000 0.901 379 Q HN 0.624 nan 8.270 nan 0.000 0.422 380 A N 0.747 123.613 122.820 0.078 0.000 1.873 380 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 380 A C 2.054 179.670 177.584 0.054 0.000 1.186 380 A CA 1.089 53.168 52.037 0.069 0.000 0.616 380 A CB -0.742 18.299 19.000 0.067 0.000 0.823 380 A HN 0.438 nan 8.150 nan 0.000 0.442 381 L N -0.730 120.490 121.223 -0.005 0.000 2.127 381 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 381 L C 3.014 179.934 176.870 0.084 0.000 1.089 381 L CA 1.042 55.876 54.840 -0.011 0.000 0.757 381 L CB -0.509 41.471 42.059 -0.132 0.000 0.899 381 L HN 0.471 nan 8.230 nan 0.000 0.434 382 A N -0.745 122.109 122.820 0.056 0.000 1.929 382 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 382 A C 2.340 179.962 177.584 0.064 0.000 1.176 382 A CA 1.926 53.997 52.037 0.055 0.000 0.628 382 A CB -0.657 18.373 19.000 0.050 0.000 0.816 382 A HN 0.332 nan 8.150 nan 0.000 0.444 383 T N -0.680 113.927 114.554 0.087 0.000 2.821 383 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 383 T C 1.567 176.313 174.700 0.077 0.000 1.046 383 T CA 1.418 63.569 62.100 0.085 0.000 1.139 383 T CB -0.358 68.570 68.868 0.100 0.000 0.871 383 T HN 0.498 nan 8.240 nan 0.000 0.454 384 F N 2.589 122.513 119.950 -0.043 0.000 2.102 384 F HA -0.065 4.461 4.527 -0.000 0.000 0.298 384 F C 2.292 178.066 175.800 -0.043 0.000 1.105 384 F CA 1.233 59.192 58.000 -0.067 0.000 1.239 384 F CB -0.277 38.674 39.000 -0.081 0.000 0.991 384 F HN -0.065 nan 8.300 nan 0.000 0.474 385 R N 0.049 120.430 120.500 -0.199 0.000 2.096 385 R HA -0.126 4.213 4.340 -0.000 0.000 0.235 385 R C 2.384 178.550 176.300 -0.224 0.000 1.127 385 R CA 1.656 57.586 56.100 -0.283 0.000 0.968 385 R CB -0.409 29.843 30.300 -0.079 0.000 0.861 385 R HN 0.330 nan 8.270 nan 0.000 0.440 386 R N 0.187 120.615 120.500 -0.120 0.000 2.075 386 R HA -0.070 4.269 4.340 -0.000 0.000 0.232 386 R C 2.050 178.292 176.300 -0.096 0.000 1.126 386 R CA 0.894 56.950 56.100 -0.073 0.000 0.963 386 R CB -0.360 29.934 30.300 -0.010 0.000 0.858 386 R HN 0.064 nan 8.270 nan 0.000 0.435 387 L N 1.374 122.523 121.223 -0.124 0.000 2.261 387 L HA -0.165 4.175 4.340 -0.000 0.000 0.216 387 L C 1.618 178.394 176.870 -0.157 0.000 1.114 387 L CA 1.654 56.423 54.840 -0.118 0.000 0.777 387 L CB -0.430 41.563 42.059 -0.110 0.000 0.910 387 L HN 0.177 nan 8.230 nan 0.000 0.440 388 Q N -0.692 118.942 119.800 -0.276 0.000 2.212 388 Q HA 0.263 4.603 4.340 -0.000 0.000 0.213 388 Q C 0.707 176.619 176.000 -0.147 0.000 0.874 388 Q CA 0.177 55.822 55.803 -0.264 0.000 0.965 388 Q CB 0.477 28.927 28.738 -0.481 0.000 1.074 388 Q HN 0.416 nan 8.270 nan 0.000 0.473 389 G N 0.000 108.741 108.800 -0.098 0.000 5.446 389 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 389 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 389 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 389 G HN 0.000 nan 8.290 nan 0.000 0.925