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 2bc0_1_A DATA FIRST_RESID -16 DATA SEQUENCE GQQMGRTLYD DDDKDRWGSK IVVVGANHAG TACIKTMLTN YGDANEIVVF DATA SEQUENCE DQNSNISFLG XGMALWIGEQ IAGPEGLFYS DKEELESLGA KVYMESPVQS DATA SEQUENCE IDYDAKTVTA LVDGKNHVET YDKLIFATGS QPILPPIKGA EIKEGSLEFE DATA SEQUENCE ATLENLQFVK LYQNSADVIA KLENKDIKRV AVVGAGYIGV ELAEAFQRKG DATA SEQUENCE KEVVLIDVVD TCLAGYYDRD LTDLMAKNME EHGIQLAFGE TVKEVAGNGK DATA SEQUENCE VEKIITDKNE YDVDMVILAV GFRPNTTLGN GKIDLFRNGA FLVNKRQETS DATA SEQUENCE IPGVYAIGDC ATIYDNATRD TNYIALASNA VRTGIVAAHN ACGTDLEGIG DATA SEQUENCE VQGSNGISIY GLHMVSTGLT LEKAKRLGFD AAVTEYTDNQ KPEFIEHGNF DATA SEQUENCE PVTIKIVYDK DSRRILGAQM AAREDVSMGI HMFSLAIQEG VTIEKLALTD DATA SEQUENCE IFFLPHFNKP YNYITMAALG AKD 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 -16 G HA2 0.000 nan 3.960 nan 0.000 0.244 -16 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 -16 G C 0.000 174.920 174.900 0.034 0.000 0.946 -16 G CA 0.000 45.127 45.100 0.045 0.000 0.502 -15 Q N 1.498 121.317 119.800 0.032 0.000 3.976 -15 Q HA 0.147 4.485 4.340 -0.002 0.000 0.198 -15 Q C -0.230 175.774 176.000 0.007 0.000 0.817 -15 Q CA -0.172 55.637 55.803 0.010 0.000 0.819 -15 Q CB 1.101 29.835 28.738 -0.006 0.000 1.556 -15 Q HN 0.837 nan 8.270 nan 0.000 0.416 -14 Q N 0.827 120.630 119.800 0.005 0.000 2.240 -14 Q HA 0.864 5.202 4.340 -0.002 0.000 0.260 -14 Q C 0.269 176.264 176.000 -0.008 0.000 1.018 -14 Q CA -0.586 55.218 55.803 0.001 0.000 0.898 -14 Q CB 2.351 31.091 28.738 0.003 0.000 1.301 -14 Q HN 0.462 nan 8.270 nan 0.000 0.469 -13 M N -2.399 117.194 119.600 -0.012 0.000 3.472 -13 M HA 0.686 5.165 4.480 -0.002 0.000 0.293 -13 M C -1.043 175.243 176.300 -0.023 0.000 1.316 -13 M CA -0.778 54.510 55.300 -0.019 0.000 0.857 -13 M CB 0.836 33.422 32.600 -0.023 0.000 1.708 -13 M HN 0.577 nan 8.290 nan 0.000 0.505 -12 G N 0.364 109.146 108.800 -0.031 0.000 2.773 -12 G HA2 0.677 4.636 3.960 -0.002 0.000 0.186 -12 G HA3 0.677 4.636 3.960 -0.002 0.000 0.186 -12 G C -0.945 173.929 174.900 -0.044 0.000 1.411 -12 G CA -0.818 44.260 45.100 -0.038 0.000 1.054 -12 G HN 0.694 nan 8.290 nan 0.000 0.579 -11 R N 0.199 120.664 120.500 -0.059 0.000 2.698 -11 R HA 0.336 4.675 4.340 -0.002 0.000 0.266 -11 R C 1.081 177.349 176.300 -0.054 0.000 1.026 -11 R CA 0.456 56.515 56.100 -0.068 0.000 1.102 -11 R CB 0.363 30.608 30.300 -0.091 0.000 0.978 -11 R HN 0.689 nan 8.270 nan 0.000 0.436 -10 T N -0.291 114.252 114.554 -0.017 0.000 2.824 -10 T HA 0.207 4.556 4.350 -0.002 0.000 0.277 -10 T C 1.387 175.982 174.700 -0.174 0.000 0.975 -10 T CA -0.714 61.345 62.100 -0.067 0.000 0.966 -10 T CB 0.522 69.434 68.868 0.074 0.000 1.054 -10 T HN 0.632 nan 8.240 nan 0.000 0.533 -9 L N -1.391 119.605 121.223 -0.379 0.000 2.610 -9 L HA 0.204 4.543 4.340 -0.002 0.000 0.232 -9 L C 1.595 178.257 176.870 -0.347 0.000 1.149 -9 L CA 0.456 55.078 54.840 -0.363 0.000 0.872 -9 L CB -0.845 40.975 42.059 -0.399 0.000 0.992 -9 L HN 0.679 nan 8.230 nan 0.000 0.447 -8 Y N 0.300 120.503 120.300 -0.162 0.000 2.397 -8 Y HA 0.053 4.602 4.550 -0.002 0.000 0.292 -8 Y C 1.079 176.891 175.900 -0.148 0.000 1.115 -8 Y CA -0.543 57.384 58.100 -0.289 0.000 1.208 -8 Y CB -0.059 37.928 38.460 -0.788 0.000 1.046 -8 Y HN 0.236 nan 8.280 nan 0.000 0.552 -7 D N 2.075 122.530 120.400 0.092 0.000 2.531 -7 D HA -0.047 4.592 4.640 -0.002 0.000 0.239 -7 D C -0.584 175.746 176.300 0.049 0.000 1.144 -7 D CA 0.429 54.472 54.000 0.072 0.000 0.869 -7 D CB 0.260 40.997 40.800 -0.104 0.000 1.160 -7 D HN 0.351 nan 8.370 nan 0.000 0.484 -6 D N 2.129 122.603 120.400 0.124 0.000 2.552 -6 D HA 0.199 4.838 4.640 -0.002 0.000 0.239 -6 D C -0.686 175.680 176.300 0.111 0.000 1.139 -6 D CA -0.720 53.336 54.000 0.094 0.000 0.914 -6 D CB 0.768 41.627 40.800 0.098 0.000 1.461 -6 D HN 0.220 nan 8.370 nan 0.000 0.462 -5 D N 0.629 121.069 120.400 0.067 0.000 2.667 -5 D HA -0.111 4.528 4.640 -0.002 0.000 0.226 -5 D C 0.880 177.235 176.300 0.091 0.000 1.137 -5 D CA 0.363 54.400 54.000 0.061 0.000 0.855 -5 D CB 0.877 41.698 40.800 0.034 0.000 1.194 -5 D HN 0.453 nan 8.370 nan 0.000 0.492 -4 D N 1.931 122.382 120.400 0.085 0.000 2.178 -4 D HA -0.151 4.488 4.640 -0.002 0.000 0.202 -4 D C 1.327 177.650 176.300 0.039 0.000 0.974 -4 D CA 1.036 55.090 54.000 0.089 0.000 0.841 -4 D CB 0.396 41.243 40.800 0.078 0.000 0.953 -4 D HN 0.666 nan 8.370 nan 0.000 0.478 -3 K N -0.381 120.031 120.400 0.019 0.000 1.721 -3 K HA -0.297 4.021 4.320 -0.002 0.000 0.121 -3 K C -0.642 175.934 176.600 -0.039 0.000 1.152 -3 K CA 2.095 58.378 56.287 -0.008 0.000 0.360 -3 K CB -1.479 31.019 32.500 -0.003 0.000 0.626 -3 K HN 0.053 nan 8.250 nan 0.000 0.878 -2 D N 1.888 122.249 120.400 -0.065 0.000 2.502 -2 D HA 0.295 4.934 4.640 -0.002 0.000 0.301 -2 D C -0.795 175.399 176.300 -0.176 0.000 1.202 -2 D CA -0.517 53.404 54.000 -0.132 0.000 0.878 -2 D CB 0.722 41.437 40.800 -0.142 0.000 1.062 -2 D HN 0.497 nan 8.370 nan 0.000 0.499 -1 R N -0.702 119.715 120.500 -0.138 0.000 2.803 -1 R HA 0.662 5.000 4.340 -0.002 0.000 0.276 -1 R C -0.860 175.381 176.300 -0.098 0.000 0.978 -1 R CA -1.015 55.020 56.100 -0.109 0.000 0.939 -1 R CB 1.297 31.593 30.300 -0.007 0.000 1.179 -1 R HN 0.023 nan 8.270 nan 0.000 0.472 0 W N 0.710 122.015 121.300 0.008 0.000 2.126 0 W HA 0.360 5.019 4.660 -0.002 0.000 0.346 0 W C 1.027 177.549 176.519 0.005 0.000 1.279 0 W CA 0.038 57.388 57.345 0.008 0.000 1.259 0 W CB 0.646 30.112 29.460 0.009 0.000 1.133 0 W HN 0.781 nan 8.180 nan 0.000 0.592 1 G N 0.836 109.815 108.800 0.299 0.000 2.444 1 G HA2 0.475 4.434 3.960 -0.002 0.000 0.268 1 G HA3 0.475 4.434 3.960 -0.002 0.000 0.268 1 G C -1.031 173.958 174.900 0.147 0.000 1.203 1 G CA -0.539 44.661 45.100 0.166 0.000 0.835 1 G HN 0.337 nan 8.290 nan 0.000 0.543 2 S N 0.163 115.917 115.700 0.090 0.000 2.526 2 S HA 0.402 4.870 4.470 -0.002 0.000 0.293 2 S C -0.309 174.325 174.600 0.057 0.000 1.092 2 S CA -0.777 57.465 58.200 0.070 0.000 0.980 2 S CB 2.034 65.270 63.200 0.060 0.000 1.048 2 S HN 0.648 nan 8.310 nan 0.000 0.483 3 K N 3.038 123.475 120.400 0.062 0.000 2.248 3 K HA 0.481 4.799 4.320 -0.002 0.000 0.281 3 K C -1.255 175.400 176.600 0.093 0.000 1.054 3 K CA -0.288 56.042 56.287 0.072 0.000 0.903 3 K CB 0.266 32.810 32.500 0.074 0.000 1.077 3 K HN 0.579 nan 8.250 nan 0.000 0.474 4 I N 4.915 125.526 120.570 0.069 0.000 2.382 4 I HA 0.196 4.365 4.170 -0.002 0.000 0.286 4 I C -0.564 175.581 176.117 0.047 0.000 1.002 4 I CA -1.162 60.166 61.300 0.048 0.000 1.135 4 I CB 1.896 39.895 38.000 -0.000 0.000 1.288 4 I HN 0.240 nan 8.210 nan 0.000 0.448 5 V N 7.322 127.255 119.914 0.031 0.000 2.439 5 V HA 0.354 4.473 4.120 -0.002 0.000 0.282 5 V C 0.059 176.133 176.094 -0.033 0.000 1.039 5 V CA -0.541 61.790 62.300 0.051 0.000 0.913 5 V CB 1.925 33.786 31.823 0.063 0.000 0.983 5 V HN 0.399 nan 8.190 nan 0.000 0.460 6 V N 5.692 125.633 119.914 0.046 0.000 2.409 6 V HA 0.396 4.515 4.120 -0.002 0.000 0.291 6 V C -0.235 175.925 176.094 0.110 0.000 1.020 6 V CA -0.609 61.706 62.300 0.025 0.000 0.848 6 V CB 1.984 33.827 31.823 0.034 0.000 0.990 6 V HN 0.598 nan 8.190 nan 0.000 0.430 7 V N 4.095 124.049 119.914 0.067 0.000 2.304 7 V HA 0.869 4.987 4.120 -0.002 0.000 0.269 7 V C 0.603 176.819 176.094 0.202 0.000 1.036 7 V CA 0.231 62.627 62.300 0.161 0.000 0.840 7 V CB 0.454 32.358 31.823 0.134 0.000 1.036 7 V HN 1.292 nan 8.190 nan 0.000 0.466 8 G N 3.911 112.832 108.800 0.202 0.000 3.069 8 G HA2 0.398 4.357 3.960 -0.002 0.000 0.686 8 G HA3 0.398 4.357 3.960 -0.002 0.000 0.686 8 G C -0.374 174.620 174.900 0.158 0.000 1.161 8 G CA -0.247 44.967 45.100 0.190 0.000 0.804 8 G HN 1.555 nan 8.290 nan 0.000 0.608 9 A N 2.026 124.933 122.820 0.147 0.000 3.176 9 A HA 0.702 5.021 4.320 -0.002 0.000 0.265 9 A C 0.459 178.124 177.584 0.134 0.000 0.936 9 A CA 0.506 52.618 52.037 0.125 0.000 1.033 9 A CB 0.122 19.175 19.000 0.089 0.000 1.158 9 A HN 0.935 nan 8.150 nan 0.000 0.485 10 N N -0.795 118.005 118.700 0.167 0.000 2.737 10 N HA 0.172 4.911 4.740 -0.002 0.000 0.292 10 N C 1.460 177.118 175.510 0.247 0.000 1.367 10 N CA -0.234 52.923 53.050 0.179 0.000 0.818 10 N CB 0.203 38.811 38.487 0.202 0.000 1.109 10 N HN 0.313 nan 8.380 nan 0.000 0.466 11 H N -0.319 118.912 119.070 0.268 0.000 2.265 11 H HA -0.133 4.421 4.556 -0.002 0.000 0.295 11 H C 1.602 176.984 175.328 0.091 0.000 1.084 11 H CA 2.189 58.337 56.048 0.167 0.000 1.261 11 H CB -0.695 29.102 29.762 0.058 0.000 1.360 11 H HN 0.527 nan 8.280 nan 0.000 0.487 12 A N 0.605 123.562 122.820 0.229 0.000 1.858 12 A HA -0.103 4.216 4.320 -0.002 0.000 0.216 12 A C 2.858 180.519 177.584 0.127 0.000 1.190 12 A CA 1.772 53.895 52.037 0.145 0.000 0.617 12 A CB -1.256 17.826 19.000 0.137 0.000 0.827 12 A HN 0.493 nan 8.150 nan 0.000 0.443 13 G N -1.153 107.732 108.800 0.143 0.000 2.446 13 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.217 13 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.217 13 G C 1.584 176.545 174.900 0.102 0.000 1.168 13 G CA 1.740 46.910 45.100 0.117 0.000 0.771 13 G HN 0.436 nan 8.290 nan 0.000 0.551 14 T N 1.614 116.249 114.554 0.135 0.000 2.746 14 T HA 0.009 4.357 4.350 -0.002 0.000 0.267 14 T C 2.822 177.580 174.700 0.097 0.000 1.039 14 T CA 1.574 63.755 62.100 0.134 0.000 1.142 14 T CB -0.398 68.615 68.868 0.241 0.000 0.866 14 T HN 0.384 nan 8.240 nan 0.000 0.444 15 A N 0.357 123.230 122.820 0.088 0.000 1.902 15 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 15 A C 2.726 180.330 177.584 0.033 0.000 1.181 15 A CA 1.692 53.758 52.037 0.049 0.000 0.623 15 A CB -1.419 17.605 19.000 0.041 0.000 0.818 15 A HN 0.636 nan 8.150 nan 0.000 0.443 16 C N -0.481 118.838 119.300 0.032 0.000 2.462 16 C HA -0.055 4.404 4.460 -0.002 0.000 0.278 16 C C 2.583 177.567 174.990 -0.010 0.000 1.253 16 C CA 1.069 60.086 59.018 -0.000 0.000 1.713 16 C CB -1.400 26.340 27.740 0.001 0.000 2.049 16 C HN 0.597 nan 8.230 nan 0.000 0.477 17 I N 0.875 121.452 120.570 0.011 0.000 2.127 17 I HA -0.230 3.939 4.170 -0.002 0.000 0.241 17 I C 2.693 178.814 176.117 0.007 0.000 1.075 17 I CA 1.864 63.169 61.300 0.008 0.000 1.334 17 I CB -0.577 37.435 38.000 0.020 0.000 1.040 17 I HN 0.376 nan 8.210 nan 0.000 0.405 18 K N 0.158 120.568 120.400 0.017 0.000 2.063 18 K HA -0.160 4.159 4.320 -0.002 0.000 0.208 18 K C 2.142 178.741 176.600 -0.002 0.000 1.048 18 K CA 1.988 58.282 56.287 0.012 0.000 0.928 18 K CB -0.386 32.129 32.500 0.024 0.000 0.713 18 K HN 0.342 nan 8.250 nan 0.000 0.442 19 T N 1.623 116.169 114.554 -0.012 0.000 2.746 19 T HA -0.118 4.231 4.350 -0.002 0.000 0.267 19 T C 1.893 176.563 174.700 -0.050 0.000 1.039 19 T CA 1.319 63.392 62.100 -0.046 0.000 1.142 19 T CB -0.086 68.736 68.868 -0.077 0.000 0.866 19 T HN 0.188 nan 8.240 nan 0.000 0.444 20 M N 0.382 119.971 119.600 -0.018 0.000 2.117 20 M HA -0.003 4.476 4.480 -0.002 0.000 0.262 20 M C 2.235 178.601 176.300 0.110 0.000 1.065 20 M CA 1.582 56.923 55.300 0.068 0.000 1.114 20 M CB -0.611 31.990 32.600 0.001 0.000 1.361 20 M HN 0.212 nan 8.290 nan 0.000 0.408 21 L N -0.405 120.842 121.223 0.040 0.000 2.068 21 L HA -0.122 4.217 4.340 -0.002 0.000 0.204 21 L C 2.801 179.673 176.870 0.003 0.000 1.076 21 L CA 1.652 56.510 54.840 0.029 0.000 0.753 21 L CB -1.081 40.984 42.059 0.011 0.000 0.910 21 L HN 0.423 nan 8.230 nan 0.000 0.439 22 T N -3.731 110.812 114.554 -0.018 0.000 3.007 22 T HA -0.077 4.272 4.350 -0.002 0.000 0.270 22 T C 1.526 176.169 174.700 -0.095 0.000 1.107 22 T CA 1.024 63.099 62.100 -0.043 0.000 1.118 22 T CB -0.199 68.649 68.868 -0.034 0.000 0.889 22 T HN 0.288 nan 8.240 nan 0.000 0.506 23 N N -0.169 118.440 118.700 -0.151 0.000 2.482 23 N HA 0.125 4.864 4.740 -0.002 0.000 0.179 23 N C 0.516 175.648 175.510 -0.629 0.000 1.039 23 N CA 0.702 53.507 53.050 -0.409 0.000 0.884 23 N CB 0.312 38.470 38.487 -0.549 0.000 1.113 23 N HN 0.510 nan 8.380 nan 0.000 0.440 24 Y N 0.258 120.552 120.300 -0.011 0.000 2.527 24 Y HA 0.329 4.878 4.550 -0.002 0.000 0.247 24 Y C 1.871 177.770 175.900 -0.001 0.000 1.138 24 Y CA -0.136 57.964 58.100 0.000 0.000 1.228 24 Y CB 0.110 38.569 38.460 -0.002 0.000 1.252 24 Y HN -0.059 nan 8.280 nan 0.000 0.531 25 G N 1.622 110.473 108.800 0.086 0.000 2.738 25 G HA2 -0.574 3.385 3.960 -0.002 0.000 0.391 25 G HA3 -0.574 3.385 3.960 -0.002 0.000 0.391 25 G C 1.178 176.115 174.900 0.062 0.000 1.049 25 G CA 1.892 47.024 45.100 0.053 0.000 0.855 25 G HN 0.422 nan 8.290 nan 0.000 0.757 26 D N 0.886 121.314 120.400 0.046 0.000 2.228 26 D HA 0.113 4.752 4.640 -0.002 0.000 0.203 26 D C 2.692 179.027 176.300 0.058 0.000 0.988 26 D CA 2.195 56.220 54.000 0.043 0.000 0.864 26 D CB -0.688 40.131 40.800 0.032 0.000 0.928 26 D HN 0.690 nan 8.370 nan 0.000 0.469 27 A N -0.567 122.302 122.820 0.082 0.000 2.076 27 A HA -0.109 4.209 4.320 -0.002 0.000 0.220 27 A C 0.841 178.471 177.584 0.077 0.000 1.160 27 A CA 0.925 53.016 52.037 0.089 0.000 0.653 27 A CB -0.131 18.946 19.000 0.128 0.000 0.801 27 A HN 0.259 nan 8.150 nan 0.000 0.455 28 N N -0.952 117.790 118.700 0.070 0.000 2.262 28 N HA 0.304 5.043 4.740 -0.002 0.000 0.295 28 N C -1.246 174.291 175.510 0.045 0.000 1.161 28 N CA -0.467 52.614 53.050 0.051 0.000 0.767 28 N CB 1.526 40.031 38.487 0.030 0.000 1.499 28 N HN 0.383 nan 8.380 nan 0.000 0.476 29 E N 1.907 122.133 120.200 0.044 0.000 2.081 29 E HA 0.260 4.609 4.350 -0.002 0.000 0.276 29 E C -0.767 175.857 176.600 0.040 0.000 0.950 29 E CA -0.565 55.860 56.400 0.041 0.000 0.776 29 E CB 0.497 30.226 29.700 0.049 0.000 1.094 29 E HN 0.341 nan 8.360 nan 0.000 0.402 30 I N 5.440 126.026 120.570 0.026 0.000 2.321 30 I HA 0.249 4.418 4.170 -0.002 0.000 0.291 30 I C -0.260 175.863 176.117 0.010 0.000 0.998 30 I CA -0.810 60.500 61.300 0.018 0.000 1.227 30 I CB 1.057 39.060 38.000 0.005 0.000 1.368 30 I HN 0.297 nan 8.210 nan 0.000 0.466 31 V N 7.339 127.270 119.914 0.029 0.000 2.495 31 V HA 0.538 4.657 4.120 -0.002 0.000 0.298 31 V C 0.032 176.102 176.094 -0.039 0.000 1.031 31 V CA -0.710 61.592 62.300 0.003 0.000 0.871 31 V CB 2.479 34.364 31.823 0.103 0.000 0.988 31 V HN 0.437 nan 8.190 nan 0.000 0.432 32 V N 4.847 124.664 119.914 -0.161 0.000 2.604 32 V HA 0.616 4.735 4.120 -0.002 0.000 0.305 32 V C -0.920 175.004 176.094 -0.283 0.000 1.043 32 V CA -0.582 61.649 62.300 -0.115 0.000 0.888 32 V CB 1.815 33.607 31.823 -0.053 0.000 0.995 32 V HN 0.688 nan 8.190 nan 0.000 0.429 33 F N 2.133 122.152 119.950 0.115 0.000 2.529 33 F HA 0.629 5.154 4.527 -0.002 0.000 0.320 33 F C -0.148 175.710 175.800 0.097 0.000 1.118 33 F CA -0.448 57.621 58.000 0.116 0.000 0.915 33 F CB 1.997 41.034 39.000 0.062 0.000 1.161 33 F HN 0.433 nan 8.300 nan 0.000 0.445 34 D N 2.504 123.065 120.400 0.269 0.000 2.970 34 D HA 0.092 4.731 4.640 -0.002 0.000 0.230 34 D C 0.098 176.499 176.300 0.168 0.000 1.276 34 D CA -0.285 53.831 54.000 0.193 0.000 0.910 34 D CB 2.071 42.955 40.800 0.140 0.000 1.590 34 D HN 0.810 nan 8.370 nan 0.000 0.551 35 Q N 2.295 122.183 119.800 0.147 0.000 2.369 35 Q HA -0.038 4.301 4.340 -0.002 0.000 0.206 35 Q C 0.340 176.391 176.000 0.086 0.000 0.963 35 Q CA 0.385 56.254 55.803 0.109 0.000 0.894 35 Q CB 0.233 29.023 28.738 0.088 0.000 0.965 35 Q HN 0.146 nan 8.270 nan 0.000 0.475 36 N N 1.226 119.983 118.700 0.096 0.000 2.408 36 N HA 0.013 4.752 4.740 -0.002 0.000 0.260 36 N C 0.377 175.928 175.510 0.067 0.000 1.242 36 N CA 0.445 53.545 53.050 0.084 0.000 0.959 36 N CB 1.427 39.981 38.487 0.112 0.000 1.201 36 N HN 0.247 nan 8.380 nan 0.000 0.511 37 S N -0.729 115.005 115.700 0.058 0.000 2.575 37 S HA 0.092 4.561 4.470 -0.002 0.000 0.215 37 S C -0.055 174.554 174.600 0.015 0.000 0.966 37 S CA -0.250 57.971 58.200 0.035 0.000 0.911 37 S CB -0.783 62.438 63.200 0.034 0.000 0.780 37 S HN 0.754 nan 8.310 nan 0.000 0.514 38 N N 0.511 119.235 118.700 0.039 0.000 2.396 38 N HA 0.675 5.414 4.740 -0.002 0.000 0.275 38 N C -0.903 174.653 175.510 0.076 0.000 1.218 38 N CA -1.105 51.953 53.050 0.013 0.000 0.812 38 N CB 1.365 39.860 38.487 0.013 0.000 1.592 38 N HN 0.320 nan 8.380 nan 0.000 0.480 39 I N -3.905 116.704 120.570 0.065 0.000 3.343 39 I HA 0.692 4.860 4.170 -0.002 0.000 0.315 39 I C -0.670 175.474 176.117 0.044 0.000 1.153 39 I CA -1.307 60.039 61.300 0.077 0.000 0.952 39 I CB 1.997 40.020 38.000 0.039 0.000 1.287 39 I HN 0.574 nan 8.210 nan 0.000 0.472 40 S N 0.755 116.411 115.700 -0.072 0.000 3.559 40 S HA -0.234 4.235 4.470 -0.002 0.000 0.369 40 S C -0.510 173.540 174.600 -0.916 0.000 0.987 40 S CA 0.700 58.589 58.200 -0.519 0.000 1.187 40 S CB -2.006 60.933 63.200 -0.434 0.000 0.914 40 S HN 0.620 nan 8.310 nan 0.000 0.480 41 F N 0.978 120.568 119.950 -0.600 0.000 2.399 41 F HA 0.624 5.150 4.527 -0.002 0.000 0.334 41 F C -0.011 175.556 175.800 -0.388 0.000 1.097 41 F CA -1.732 55.875 58.000 -0.655 0.000 1.076 41 F CB 0.844 39.602 39.000 -0.402 0.000 1.162 41 F HN 0.117 nan 8.300 nan 0.000 0.495 42 L N 6.538 127.072 121.223 -1.148 0.000 2.389 42 L HA 0.441 4.780 4.340 -0.002 0.000 0.265 42 L C 0.610 176.810 176.870 -1.116 0.000 1.167 42 L CA 0.028 54.459 54.840 -0.681 0.000 1.045 42 L CB -0.576 41.297 42.059 -0.309 0.000 1.351 42 L HN 0.760 nan 8.230 nan 0.000 0.419 46 M N 1.010 120.702 119.600 0.154 0.000 2.080 46 M HA -0.021 4.458 4.480 -0.002 0.000 0.260 46 M C 2.901 179.315 176.300 0.190 0.000 1.068 46 M CA 2.069 57.550 55.300 0.302 0.000 1.109 46 M CB -0.285 32.501 32.600 0.310 0.000 1.342 46 M HN 0.299 nan 8.290 nan 0.000 0.405 47 A N 0.568 123.436 122.820 0.079 0.000 1.933 47 A HA -0.124 4.194 4.320 -0.002 0.000 0.218 47 A C 2.128 179.711 177.584 -0.003 0.000 1.175 47 A CA 1.377 53.400 52.037 -0.023 0.000 0.628 47 A CB -0.939 18.037 19.000 -0.040 0.000 0.814 47 A HN 0.460 nan 8.150 nan 0.000 0.444 48 L N -2.387 118.873 121.223 0.062 0.000 2.083 48 L HA -0.199 4.140 4.340 -0.002 0.000 0.209 48 L C 2.550 179.519 176.870 0.166 0.000 1.083 48 L CA 1.453 56.339 54.840 0.077 0.000 0.752 48 L CB -0.432 41.672 42.059 0.076 0.000 0.899 48 L HN 0.773 nan 8.230 nan 0.000 0.433 49 W N 1.158 122.458 121.300 0.001 0.000 2.407 49 W HA -0.120 4.538 4.660 -0.002 0.000 0.305 49 W C 2.262 178.779 176.519 -0.004 0.000 1.196 49 W CA 1.056 58.417 57.345 0.027 0.000 1.311 49 W CB -0.474 29.034 29.460 0.081 0.000 1.135 49 W HN -0.031 nan 8.180 nan 0.000 0.514 50 I N 0.667 121.197 120.570 -0.067 0.000 2.208 50 I HA -0.203 3.966 4.170 -0.002 0.000 0.245 50 I C 2.349 178.338 176.117 -0.214 0.000 1.097 50 I CA 1.753 62.873 61.300 -0.300 0.000 1.363 50 I CB -1.198 36.582 38.000 -0.368 0.000 1.051 50 I HN 0.152 nan 8.210 nan 0.000 0.413 51 G N -0.326 108.392 108.800 -0.136 0.000 3.026 51 G HA2 -0.015 3.943 3.960 -0.002 0.000 0.208 51 G HA3 -0.015 3.943 3.960 -0.002 0.000 0.208 51 G C 0.522 175.413 174.900 -0.014 0.000 1.169 51 G CA -0.092 44.952 45.100 -0.094 0.000 0.788 51 G HN 0.548 nan 8.290 nan 0.000 0.533 52 E N -0.914 119.300 120.200 0.025 0.000 2.586 52 E HA -0.259 4.089 4.350 -0.002 0.000 0.259 52 E C 1.161 177.813 176.600 0.086 0.000 1.107 52 E CA 0.485 56.934 56.400 0.081 0.000 0.754 52 E CB -1.090 28.643 29.700 0.055 0.000 1.335 52 E HN 0.611 nan 8.360 nan 0.000 0.411 53 Q N -0.499 119.351 119.800 0.083 0.000 2.432 53 Q HA 0.080 4.418 4.340 -0.002 0.000 0.205 53 Q C 1.233 177.281 176.000 0.079 0.000 0.945 53 Q CA 0.912 56.754 55.803 0.065 0.000 0.924 53 Q CB 0.167 28.930 28.738 0.041 0.000 1.016 53 Q HN 0.566 nan 8.270 nan 0.000 0.503 54 I N -5.612 115.029 120.570 0.119 0.000 2.828 54 I HA 0.569 4.737 4.170 -0.002 0.000 0.302 54 I C 0.687 176.889 176.117 0.142 0.000 1.101 54 I CA -0.848 60.515 61.300 0.105 0.000 1.031 54 I CB 1.524 39.572 38.000 0.081 0.000 1.231 54 I HN -0.272 nan 8.210 nan 0.000 0.427 55 A N 3.814 126.692 122.820 0.097 0.000 1.873 55 A HA 0.338 4.657 4.320 -0.002 0.000 0.218 55 A C 1.188 178.864 177.584 0.153 0.000 1.193 55 A CA 1.917 54.019 52.037 0.108 0.000 0.629 55 A CB -1.010 18.029 19.000 0.066 0.000 0.826 55 A HN 1.206 nan 8.150 nan 0.000 0.447 56 G N -3.505 105.327 108.800 0.053 0.000 2.706 56 G HA2 0.465 4.424 3.960 -0.002 0.000 0.307 56 G HA3 0.465 4.424 3.960 -0.002 0.000 0.307 56 G C -2.621 171.966 174.900 -0.521 0.000 1.307 56 G CA 0.283 45.353 45.100 -0.050 0.000 0.790 56 G HN -0.054 nan 8.290 nan 0.000 0.503 57 P HA 0.129 nan 4.420 nan 0.000 0.245 57 P C 0.792 177.950 177.300 -0.237 0.000 1.206 57 P CA 0.561 63.173 63.100 -0.812 0.000 0.781 57 P CB 0.657 31.804 31.700 -0.922 0.000 0.994 58 E N 1.389 121.515 120.200 -0.124 0.000 2.055 58 E HA -0.175 4.174 4.350 -0.002 0.000 0.209 58 E C 2.224 178.843 176.600 0.032 0.000 1.036 58 E CA 2.159 58.550 56.400 -0.015 0.000 0.849 58 E CB -1.628 28.059 29.700 -0.021 0.000 0.767 58 E HN 0.301 nan 8.360 nan 0.000 0.461 59 G N -0.132 108.655 108.800 -0.021 0.000 2.882 59 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.206 59 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.206 59 G C 0.758 175.635 174.900 -0.037 0.000 1.155 59 G CA -0.050 45.046 45.100 -0.006 0.000 0.800 59 G HN 0.133 nan 8.290 nan 0.000 0.524 60 L N -0.234 120.927 121.223 -0.103 0.000 2.627 60 L HA 0.375 4.713 4.340 -0.002 0.000 0.232 60 L C -0.397 176.145 176.870 -0.548 0.000 1.150 60 L CA -0.106 54.554 54.840 -0.301 0.000 0.917 60 L CB -0.085 41.789 42.059 -0.308 0.000 1.104 60 L HN 0.055 nan 8.230 nan 0.000 0.445 61 F N -1.554 118.325 119.950 -0.117 0.000 2.518 61 F HA 0.235 4.761 4.527 -0.002 0.000 0.323 61 F C 0.375 176.048 175.800 -0.211 0.000 1.129 61 F CA -0.954 56.890 58.000 -0.259 0.000 0.920 61 F CB 1.160 40.015 39.000 -0.243 0.000 1.160 61 F HN -0.051 nan 8.300 nan 0.000 0.440 62 Y N 0.026 120.362 120.300 0.060 0.000 2.507 62 Y HA 0.632 5.181 4.550 -0.002 0.000 0.254 62 Y C 0.458 176.371 175.900 0.022 0.000 1.171 62 Y CA -0.516 57.593 58.100 0.014 0.000 1.238 62 Y CB 0.128 38.566 38.460 -0.037 0.000 1.148 62 Y HN 0.462 nan 8.280 nan 0.000 0.525 63 S N 0.128 115.807 115.700 -0.035 0.000 2.663 63 S HA 0.501 4.969 4.470 -0.002 0.000 0.264 63 S C -2.356 172.204 174.600 -0.066 0.000 1.112 63 S CA -0.342 57.856 58.200 -0.004 0.000 0.823 63 S CB 0.987 64.226 63.200 0.066 0.000 1.111 63 S HN 0.532 nan 8.310 nan 0.000 0.476 64 D N 0.285 120.648 120.400 -0.060 0.000 2.713 64 D HA 0.331 4.969 4.640 -0.002 0.000 0.306 64 D C 0.389 176.644 176.300 -0.074 0.000 1.299 64 D CA -0.694 53.251 54.000 -0.093 0.000 0.823 64 D CB 0.386 41.101 40.800 -0.141 0.000 1.353 64 D HN 0.501 nan 8.370 nan 0.000 0.447 65 K N -0.386 119.961 120.400 -0.087 0.000 2.044 65 K HA -0.256 4.063 4.320 -0.002 0.000 0.210 65 K C 1.222 177.774 176.600 -0.081 0.000 1.049 65 K CA 2.019 58.255 56.287 -0.084 0.000 0.927 65 K CB -0.054 32.389 32.500 -0.096 0.000 0.713 65 K HN 0.368 nan 8.250 nan 0.000 0.443 66 E N 0.693 120.844 120.200 -0.081 0.000 2.058 66 E HA -0.221 4.128 4.350 -0.002 0.000 0.194 66 E C 1.877 178.443 176.600 -0.056 0.000 0.997 66 E CA 1.707 58.064 56.400 -0.071 0.000 0.801 66 E CB -0.168 29.490 29.700 -0.070 0.000 0.746 66 E HN 0.477 nan 8.360 nan 0.000 0.450 67 E N 0.426 120.596 120.200 -0.049 0.000 2.051 67 E HA -0.186 4.163 4.350 -0.002 0.000 0.192 67 E C 1.991 178.574 176.600 -0.028 0.000 0.991 67 E CA 0.961 57.342 56.400 -0.032 0.000 0.799 67 E CB -0.131 29.557 29.700 -0.020 0.000 0.748 67 E HN 0.209 nan 8.360 nan 0.000 0.449 68 L N 0.620 121.824 121.223 -0.031 0.000 2.083 68 L HA -0.180 4.158 4.340 -0.002 0.000 0.209 68 L C 2.450 179.296 176.870 -0.040 0.000 1.083 68 L CA 1.407 56.231 54.840 -0.027 0.000 0.752 68 L CB -0.453 41.589 42.059 -0.028 0.000 0.899 68 L HN 0.225 nan 8.230 nan 0.000 0.433 69 E N -0.079 120.087 120.200 -0.056 0.000 2.150 69 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 69 E C 2.236 178.807 176.600 -0.048 0.000 0.985 69 E CA 1.429 57.791 56.400 -0.064 0.000 0.814 69 E CB -0.068 29.582 29.700 -0.083 0.000 0.752 69 E HN 0.505 nan 8.360 nan 0.000 0.466 70 S N 0.596 116.272 115.700 -0.041 0.000 2.507 70 S HA -0.047 4.422 4.470 -0.002 0.000 0.235 70 S C 1.832 176.417 174.600 -0.025 0.000 0.988 70 S CA 0.538 58.718 58.200 -0.032 0.000 0.944 70 S CB -0.167 63.015 63.200 -0.030 0.000 0.762 70 S HN 0.179 nan 8.310 nan 0.000 0.526 71 L N 0.268 121.477 121.223 -0.023 0.000 2.529 71 L HA 0.366 4.705 4.340 -0.002 0.000 0.223 71 L C 1.907 178.769 176.870 -0.014 0.000 1.113 71 L CA 0.501 55.331 54.840 -0.016 0.000 0.861 71 L CB -0.080 41.973 42.059 -0.010 0.000 1.012 71 L HN 0.615 nan 8.230 nan 0.000 0.461 72 G N -0.443 108.344 108.800 -0.022 0.000 2.205 72 G HA2 -0.161 3.797 3.960 -0.002 0.000 0.180 72 G HA3 -0.161 3.797 3.960 -0.002 0.000 0.180 72 G C 0.307 175.191 174.900 -0.027 0.000 1.004 72 G CA -0.170 44.918 45.100 -0.020 0.000 0.670 72 G HN 0.375 nan 8.290 nan 0.000 0.496 73 A N 0.196 122.995 122.820 -0.036 0.000 2.322 73 A HA 0.689 5.008 4.320 -0.002 0.000 0.269 73 A C 0.413 177.946 177.584 -0.086 0.000 1.094 73 A CA 0.441 52.449 52.037 -0.049 0.000 0.807 73 A CB 0.668 19.641 19.000 -0.045 0.000 1.047 73 A HN 0.550 nan 8.150 nan 0.000 0.487 74 K N 1.830 122.166 120.400 -0.106 0.000 2.293 74 K HA 0.544 4.863 4.320 -0.002 0.000 0.267 74 K C -1.610 174.833 176.600 -0.262 0.000 1.010 74 K CA -0.335 55.838 56.287 -0.190 0.000 0.875 74 K CB 1.006 33.415 32.500 -0.151 0.000 1.106 74 K HN 0.407 nan 8.250 nan 0.000 0.450 75 V N 5.574 125.287 119.914 -0.334 0.000 2.417 75 V HA 0.308 4.427 4.120 -0.002 0.000 0.291 75 V C -1.212 174.616 176.094 -0.444 0.000 1.024 75 V CA -0.766 61.352 62.300 -0.304 0.000 0.861 75 V CB 1.078 32.794 31.823 -0.177 0.000 0.985 75 V HN 0.647 nan 8.190 nan 0.000 0.436 76 Y N 4.682 124.789 120.300 -0.321 0.000 2.402 76 Y HA 0.532 5.081 4.550 -0.002 0.000 0.332 76 Y C 0.429 176.281 175.900 -0.080 0.000 0.960 76 Y CA -0.688 57.272 58.100 -0.234 0.000 1.228 76 Y CB 1.291 39.549 38.460 -0.336 0.000 1.120 76 Y HN 0.429 nan 8.280 nan 0.000 0.491 77 M N 1.463 121.099 119.600 0.060 0.000 2.283 77 M HA 0.155 4.634 4.480 -0.002 0.000 0.314 77 M C 0.720 177.078 176.300 0.097 0.000 1.153 77 M CA -0.228 55.110 55.300 0.062 0.000 1.084 77 M CB 0.553 33.157 32.600 0.007 0.000 1.468 77 M HN 0.722 nan 8.290 nan 0.000 0.474 78 E N 0.057 120.309 120.200 0.086 0.000 2.365 78 E HA -0.174 4.175 4.350 -0.002 0.000 0.237 78 E C -0.907 175.756 176.600 0.105 0.000 1.238 78 E CA 0.376 56.824 56.400 0.080 0.000 0.718 78 E CB -1.174 28.558 29.700 0.053 0.000 1.218 78 E HN 0.512 nan 8.360 nan 0.000 0.387 79 S N 1.113 116.906 115.700 0.155 0.000 2.542 79 S HA 0.269 4.738 4.470 -0.002 0.000 0.245 79 S C -2.206 172.497 174.600 0.172 0.000 1.325 79 S CA -1.028 57.283 58.200 0.184 0.000 1.176 79 S CB 1.422 64.808 63.200 0.309 0.000 1.045 79 S HN 0.074 nan 8.310 nan 0.000 0.481 80 P HA 0.175 nan 4.420 nan 0.000 0.276 80 P C -0.364 176.933 177.300 -0.005 0.000 1.235 80 P CA -0.251 62.888 63.100 0.065 0.000 0.772 80 P CB 0.884 32.612 31.700 0.046 0.000 0.871 81 V N 5.093 124.988 119.914 -0.032 0.000 2.508 81 V HA 0.022 4.141 4.120 -0.002 0.000 0.281 81 V C 1.603 177.673 176.094 -0.039 0.000 1.041 81 V CA 0.640 62.858 62.300 -0.138 0.000 1.016 81 V CB 0.305 32.041 31.823 -0.145 0.000 0.984 81 V HN 0.577 nan 8.190 nan 0.000 0.478 82 Q N 2.601 122.367 119.800 -0.056 0.000 2.246 82 Q HA 0.230 4.569 4.340 -0.002 0.000 0.222 82 Q C 0.306 176.305 176.000 -0.002 0.000 0.851 82 Q CA 0.200 55.995 55.803 -0.013 0.000 0.945 82 Q CB 1.147 29.875 28.738 -0.016 0.000 1.122 82 Q HN 0.888 nan 8.270 nan 0.000 0.508 83 S N -0.440 115.245 115.700 -0.024 0.000 2.567 83 S HA 0.581 5.050 4.470 -0.002 0.000 0.270 83 S C -1.389 173.179 174.600 -0.054 0.000 1.152 83 S CA -0.952 57.242 58.200 -0.011 0.000 0.835 83 S CB 1.550 64.740 63.200 -0.016 0.000 1.115 83 S HN 0.038 nan 8.310 nan 0.000 0.459 84 I N 1.951 122.480 120.570 -0.070 0.000 2.533 84 I HA 0.498 4.667 4.170 -0.002 0.000 0.290 84 I C -1.202 174.737 176.117 -0.296 0.000 1.056 84 I CA -0.262 60.898 61.300 -0.234 0.000 1.057 84 I CB 1.914 39.664 38.000 -0.416 0.000 1.240 84 I HN 0.884 nan 8.210 nan 0.000 0.423 85 D N 5.341 125.592 120.400 -0.248 0.000 2.460 85 D HA 0.238 4.877 4.640 -0.002 0.000 0.232 85 D C 0.340 176.545 176.300 -0.158 0.000 1.079 85 D CA -0.346 53.567 54.000 -0.144 0.000 0.864 85 D CB 0.732 41.481 40.800 -0.085 0.000 1.048 85 D HN 0.328 nan 8.370 nan 0.000 0.523 86 Y N 1.430 121.790 120.300 0.100 0.000 2.439 86 Y HA -0.073 4.476 4.550 -0.002 0.000 0.292 86 Y C 1.859 177.775 175.900 0.026 0.000 1.130 86 Y CA 0.490 58.660 58.100 0.117 0.000 1.254 86 Y CB 0.254 38.784 38.460 0.116 0.000 1.000 86 Y HN 0.335 nan 8.280 nan 0.000 0.554 87 D N -0.152 120.318 120.400 0.116 0.000 2.110 87 D HA -0.058 4.581 4.640 -0.002 0.000 0.202 87 D C 2.231 178.504 176.300 -0.045 0.000 0.975 87 D CA 1.373 55.395 54.000 0.037 0.000 0.839 87 D CB -0.417 40.403 40.800 0.034 0.000 0.996 87 D HN 0.297 nan 8.370 nan 0.000 0.464 88 A N 0.349 123.123 122.820 -0.075 0.000 2.119 88 A HA -0.053 4.266 4.320 -0.002 0.000 0.216 88 A C 0.584 178.024 177.584 -0.241 0.000 1.152 88 A CA 0.421 52.381 52.037 -0.129 0.000 0.708 88 A CB -0.294 18.640 19.000 -0.109 0.000 0.805 88 A HN 0.221 nan 8.150 nan 0.000 0.460 89 K N 0.240 120.450 120.400 -0.316 0.000 3.585 89 K HA -0.127 4.192 4.320 -0.002 0.000 0.275 89 K C -0.320 175.759 176.600 -0.868 0.000 1.026 89 K CA 0.773 56.584 56.287 -0.794 0.000 0.800 89 K CB -2.265 29.734 32.500 -0.835 0.000 1.401 89 K HN 0.817 nan 8.250 nan 0.000 0.453 90 T N -3.140 111.200 114.554 -0.356 0.000 2.864 90 T HA 0.745 5.094 4.350 -0.002 0.000 0.299 90 T C -0.226 174.491 174.700 0.028 0.000 1.166 90 T CA -0.418 61.609 62.100 -0.122 0.000 1.007 90 T CB 2.474 71.256 68.868 -0.142 0.000 1.219 90 T HN 0.377 nan 8.240 nan 0.000 0.506 91 V N -1.264 118.646 119.914 -0.008 0.000 2.823 91 V HA 0.921 5.040 4.120 -0.002 0.000 0.312 91 V C -0.687 175.287 176.094 -0.201 0.000 1.072 91 V CA -0.706 61.520 62.300 -0.123 0.000 0.937 91 V CB 1.793 33.493 31.823 -0.205 0.000 1.013 91 V HN 1.118 nan 8.190 nan 0.000 0.430 92 T N 3.417 117.851 114.554 -0.201 0.000 2.809 92 T HA 0.852 5.201 4.350 -0.002 0.000 0.284 92 T C -0.086 174.483 174.700 -0.218 0.000 0.992 92 T CA 0.110 62.096 62.100 -0.190 0.000 0.957 92 T CB 1.248 70.045 68.868 -0.118 0.000 0.942 92 T HN 1.432 nan 8.240 nan 0.000 0.439 93 A N 2.636 125.309 122.820 -0.245 0.000 2.384 93 A HA 0.830 5.149 4.320 -0.002 0.000 0.312 93 A C -0.930 176.617 177.584 -0.063 0.000 1.113 93 A CA -0.803 51.099 52.037 -0.225 0.000 0.779 93 A CB 1.110 19.809 19.000 -0.502 0.000 1.307 93 A HN 0.712 nan 8.150 nan 0.000 0.436 94 L N 2.403 123.613 121.223 -0.023 0.000 2.302 94 L HA 0.483 4.822 4.340 -0.002 0.000 0.285 94 L C -0.875 176.023 176.870 0.047 0.000 1.090 94 L CA 0.157 55.008 54.840 0.017 0.000 0.866 94 L CB 0.467 42.535 42.059 0.016 0.000 1.244 94 L HN 0.331 nan 8.230 nan 0.000 0.435 95 V N 4.998 124.948 119.914 0.058 0.000 2.328 95 V HA 0.323 4.442 4.120 -0.002 0.000 0.278 95 V C -0.236 175.901 176.094 0.072 0.000 1.021 95 V CA -0.734 61.609 62.300 0.071 0.000 0.838 95 V CB 0.894 32.722 31.823 0.009 0.000 0.999 95 V HN 0.774 nan 8.190 nan 0.000 0.447 96 D N 4.609 125.049 120.400 0.067 0.000 2.705 96 D HA -0.185 4.454 4.640 -0.002 0.000 0.240 96 D C 1.350 177.676 176.300 0.043 0.000 1.137 96 D CA 1.350 55.381 54.000 0.052 0.000 0.677 96 D CB -0.947 39.885 40.800 0.054 0.000 1.049 96 D HN 1.314 nan 8.370 nan 0.000 0.427 97 G N -0.282 108.541 108.800 0.037 0.000 2.186 97 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.266 97 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.266 97 G C 0.318 175.236 174.900 0.029 0.000 0.982 97 G CA 1.228 46.345 45.100 0.029 0.000 0.670 97 G HN 0.519 nan 8.290 nan 0.000 0.533 98 K N -0.293 120.131 120.400 0.039 0.000 2.318 98 K HA 0.391 4.710 4.320 -0.002 0.000 0.249 98 K C -0.666 175.962 176.600 0.046 0.000 0.942 98 K CA -1.118 55.193 56.287 0.040 0.000 0.808 98 K CB 0.884 33.413 32.500 0.049 0.000 1.189 98 K HN 0.024 nan 8.250 nan 0.000 0.428 99 N N 2.254 120.971 118.700 0.028 0.000 2.427 99 N HA -0.025 4.713 4.740 -0.002 0.000 0.269 99 N C -0.956 174.572 175.510 0.029 0.000 1.235 99 N CA 0.183 53.241 53.050 0.012 0.000 0.934 99 N CB -0.046 38.433 38.487 -0.014 0.000 1.121 99 N HN 0.428 nan 8.380 nan 0.000 0.480 100 H N 1.883 120.911 119.070 -0.071 0.000 2.556 100 H HA 0.429 4.983 4.556 -0.002 0.000 0.310 100 H C -0.886 174.374 175.328 -0.112 0.000 1.057 100 H CA -0.703 55.298 56.048 -0.077 0.000 1.264 100 H CB 0.449 30.152 29.762 -0.099 0.000 1.404 100 H HN 0.109 nan 8.280 nan 0.000 0.462 101 V N 5.266 124.871 119.914 -0.515 0.000 2.407 101 V HA 0.210 4.329 4.120 -0.002 0.000 0.278 101 V C 0.050 175.847 176.094 -0.494 0.000 1.037 101 V CA -0.536 61.529 62.300 -0.392 0.000 0.900 101 V CB 1.057 32.743 31.823 -0.228 0.000 0.983 101 V HN 0.789 nan 8.190 nan 0.000 0.459 102 E N 3.184 123.227 120.200 -0.263 0.000 2.191 102 E HA 0.497 4.846 4.350 -0.002 0.000 0.263 102 E C -0.029 176.578 176.600 0.012 0.000 0.881 102 E CA -0.453 55.917 56.400 -0.051 0.000 0.757 102 E CB 1.582 31.419 29.700 0.228 0.000 1.147 102 E HN 0.849 nan 8.360 nan 0.000 0.414 103 T N 1.385 115.938 114.554 -0.002 0.000 2.828 103 T HA 0.531 4.880 4.350 -0.002 0.000 0.290 103 T C -0.290 174.446 174.700 0.060 0.000 1.019 103 T CA -0.349 61.717 62.100 -0.057 0.000 1.031 103 T CB 0.401 69.216 68.868 -0.088 0.000 1.001 103 T HN 0.465 nan 8.240 nan 0.000 0.531 104 Y N -1.768 118.511 120.300 -0.035 0.000 2.624 104 Y HA 0.600 5.149 4.550 -0.002 0.000 0.334 104 Y C -0.452 175.428 175.900 -0.032 0.000 1.155 104 Y CA -1.411 56.675 58.100 -0.023 0.000 1.046 104 Y CB 0.801 39.240 38.460 -0.034 0.000 1.316 104 Y HN 0.489 nan 8.280 nan 0.000 0.457 105 D N 0.453 120.989 120.400 0.226 0.000 2.463 105 D HA 0.114 4.753 4.640 -0.002 0.000 0.237 105 D C -0.369 176.100 176.300 0.281 0.000 1.013 105 D CA 0.835 54.914 54.000 0.131 0.000 0.910 105 D CB 0.598 41.431 40.800 0.055 0.000 1.080 105 D HN 0.341 nan 8.370 nan 0.000 0.498 106 K N 0.913 121.481 120.400 0.279 0.000 2.371 106 K HA 0.483 4.802 4.320 -0.002 0.000 0.251 106 K C -0.914 175.679 176.600 -0.011 0.000 0.934 106 K CA -0.879 55.520 56.287 0.186 0.000 0.798 106 K CB 2.902 35.484 32.500 0.137 0.000 1.204 106 K HN -0.054 nan 8.250 nan 0.000 0.427 107 L N 3.151 124.248 121.223 -0.209 0.000 2.362 107 L HA 0.574 4.913 4.340 -0.002 0.000 0.275 107 L C -1.237 175.436 176.870 -0.329 0.000 0.998 107 L CA -0.484 54.023 54.840 -0.555 0.000 0.820 107 L CB 1.223 42.610 42.059 -1.121 0.000 1.270 107 L HN 0.589 nan 8.230 nan 0.000 0.415 108 I N 5.335 125.714 120.570 -0.320 0.000 2.410 108 I HA 0.321 4.489 4.170 -0.002 0.000 0.286 108 I C -0.987 175.000 176.117 -0.217 0.000 1.009 108 I CA -0.352 60.851 61.300 -0.162 0.000 1.111 108 I CB 1.345 39.309 38.000 -0.060 0.000 1.262 108 I HN 0.469 nan 8.210 nan 0.000 0.443 109 F N 4.917 124.851 119.950 -0.025 0.000 2.424 109 F HA 0.459 4.985 4.527 -0.002 0.000 0.356 109 F C 0.866 176.730 175.800 0.107 0.000 1.110 109 F CA -0.127 57.881 58.000 0.014 0.000 1.161 109 F CB 1.394 40.325 39.000 -0.116 0.000 1.115 109 F HN 0.547 nan 8.300 nan 0.000 0.507 110 A N 1.481 124.495 122.820 0.323 0.000 2.663 110 A HA 0.170 4.489 4.320 -0.002 0.000 0.273 110 A C 1.059 178.802 177.584 0.266 0.000 0.932 110 A CA -0.104 52.087 52.037 0.256 0.000 1.055 110 A CB -0.752 18.356 19.000 0.181 0.000 1.206 110 A HN 0.732 nan 8.150 nan 0.000 0.485 111 T N -3.204 111.548 114.554 0.329 0.000 3.160 111 T HA 0.375 4.724 4.350 -0.002 0.000 0.257 111 T C 1.545 176.384 174.700 0.232 0.000 1.147 111 T CA 1.155 63.427 62.100 0.286 0.000 1.064 111 T CB -0.372 68.688 68.868 0.320 0.000 0.949 111 T HN 1.864 nan 8.240 nan 0.000 0.526 112 G N 1.826 110.759 108.800 0.223 0.000 2.596 112 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.295 112 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.295 112 G C 0.082 175.080 174.900 0.163 0.000 1.240 112 G CA 0.730 45.938 45.100 0.179 0.000 0.985 112 G HN 1.674 nan 8.290 nan 0.000 0.555 113 S N -1.540 114.240 115.700 0.133 0.000 2.671 113 S HA 0.771 5.240 4.470 -0.002 0.000 0.277 113 S C -0.920 173.781 174.600 0.170 0.000 1.165 113 S CA -0.288 58.000 58.200 0.145 0.000 0.822 113 S CB 2.365 65.665 63.200 0.167 0.000 1.150 113 S HN 1.061 nan 8.310 nan 0.000 0.479 114 Q N -0.081 119.831 119.800 0.188 0.000 2.399 114 Q HA 0.554 4.893 4.340 -0.002 0.000 0.276 114 Q C -2.953 173.058 176.000 0.018 0.000 1.098 114 Q CA -2.446 53.399 55.803 0.070 0.000 0.827 114 Q CB 1.923 30.771 28.738 0.183 0.000 1.386 114 Q HN 0.383 nan 8.270 nan 0.000 0.443 115 P HA 0.138 nan 4.420 nan 0.000 0.275 115 P C -0.752 176.403 177.300 -0.242 0.000 1.227 115 P CA 0.124 63.000 63.100 -0.373 0.000 0.781 115 P CB 0.586 31.977 31.700 -0.514 0.000 0.906 116 I N 2.802 123.277 120.570 -0.158 0.000 2.440 116 I HA 0.236 4.405 4.170 -0.002 0.000 0.294 116 I C 0.151 176.302 176.117 0.056 0.000 0.995 116 I CA -0.747 60.524 61.300 -0.049 0.000 1.306 116 I CB 1.000 38.970 38.000 -0.052 0.000 1.407 116 I HN 0.165 nan 8.210 nan 0.000 0.501 117 L N 9.311 130.590 121.223 0.092 0.000 2.276 117 L HA 0.571 4.910 4.340 -0.002 0.000 0.286 117 L C -2.384 174.532 176.870 0.077 0.000 1.024 117 L CA -1.414 53.529 54.840 0.172 0.000 0.826 117 L CB 0.498 42.684 42.059 0.211 0.000 1.211 117 L HN 0.299 nan 8.230 nan 0.000 0.422 118 P HA 0.329 nan 4.420 nan 0.000 0.274 118 P C -2.642 174.670 177.300 0.021 0.000 1.246 118 P CA -1.310 61.799 63.100 0.015 0.000 0.795 118 P CB -0.220 31.476 31.700 -0.008 0.000 1.006 119 P HA 0.242 nan 4.420 nan 0.000 0.268 119 P C -0.717 176.588 177.300 0.009 0.000 1.485 119 P CA 0.573 63.681 63.100 0.013 0.000 1.102 119 P CB -0.242 31.463 31.700 0.008 0.000 1.501 120 I N 2.190 122.767 120.570 0.011 0.000 2.436 120 I HA 0.286 4.454 4.170 -0.002 0.000 0.289 120 I C 0.619 176.740 176.117 0.007 0.000 1.010 120 I CA -1.178 60.124 61.300 0.003 0.000 1.098 120 I CB 2.197 40.192 38.000 -0.009 0.000 1.266 120 I HN 0.056 nan 8.210 nan 0.000 0.434 121 K N 4.692 125.094 120.400 0.004 0.000 2.416 121 K HA 0.274 4.593 4.320 -0.002 0.000 0.283 121 K C 0.975 177.577 176.600 0.003 0.000 1.037 121 K CA 1.129 57.418 56.287 0.005 0.000 0.995 121 K CB 0.333 32.834 32.500 0.002 0.000 0.938 121 K HN 0.950 nan 8.250 nan 0.000 0.475 122 G N 2.078 110.883 108.800 0.007 0.000 2.194 122 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.236 122 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.236 122 G C -0.140 174.766 174.900 0.010 0.000 0.987 122 G CA -0.007 45.096 45.100 0.006 0.000 0.635 122 G HN 0.866 nan 8.290 nan 0.000 0.520 123 A N 0.106 122.936 122.820 0.016 0.000 2.273 123 A HA 0.813 5.132 4.320 -0.002 0.000 0.320 123 A C -0.252 177.377 177.584 0.074 0.000 1.358 123 A CA 0.034 52.090 52.037 0.031 0.000 0.910 123 A CB 1.098 20.101 19.000 0.006 0.000 1.159 123 A HN 0.352 nan 8.150 nan 0.000 0.526 124 E N 1.491 121.750 120.200 0.098 0.000 2.366 124 E HA 0.614 4.963 4.350 -0.002 0.000 0.278 124 E C -1.249 175.438 176.600 0.145 0.000 0.923 124 E CA -0.394 56.071 56.400 0.108 0.000 0.761 124 E CB 1.651 31.392 29.700 0.067 0.000 1.231 124 E HN 0.581 nan 8.360 nan 0.000 0.443 125 I N 2.176 122.826 120.570 0.133 0.000 2.385 125 I HA 0.280 4.449 4.170 -0.002 0.000 0.294 125 I C 0.430 176.587 176.117 0.067 0.000 0.988 125 I CA -0.726 60.646 61.300 0.120 0.000 1.265 125 I CB 1.253 39.298 38.000 0.074 0.000 1.388 125 I HN 0.254 nan 8.210 nan 0.000 0.480 126 K N 6.727 127.163 120.400 0.059 0.000 2.166 126 K HA 0.026 4.345 4.320 -0.002 0.000 0.273 126 K C 0.247 176.852 176.600 0.008 0.000 1.095 126 K CA -0.103 56.204 56.287 0.032 0.000 0.985 126 K CB 0.088 32.607 32.500 0.032 0.000 1.172 126 K HN 0.512 nan 8.250 nan 0.000 0.401 127 E N 2.385 122.589 120.200 0.007 0.000 2.900 127 E HA -0.202 4.147 4.350 -0.002 0.000 0.259 127 E C 0.744 177.333 176.600 -0.018 0.000 0.918 127 E CA 1.476 57.873 56.400 -0.005 0.000 0.960 127 E CB 0.072 29.773 29.700 0.002 0.000 0.908 127 E HN 0.906 nan 8.360 nan 0.000 0.511 128 G N 2.874 111.653 108.800 -0.035 0.000 2.238 128 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.217 128 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.217 128 G C 0.076 174.932 174.900 -0.074 0.000 0.996 128 G CA 0.105 45.179 45.100 -0.043 0.000 0.632 128 G HN 0.948 nan 8.290 nan 0.000 0.503 129 S N 1.109 116.749 115.700 -0.099 0.000 2.422 129 S HA 0.615 5.084 4.470 -0.002 0.000 0.283 129 S C 1.129 175.543 174.600 -0.310 0.000 1.163 129 S CA -0.482 57.626 58.200 -0.152 0.000 1.054 129 S CB 1.040 64.170 63.200 -0.116 0.000 0.967 129 S HN 0.465 nan 8.310 nan 0.000 0.499 130 L N 2.256 123.302 121.223 -0.297 0.000 2.645 130 L HA 0.162 4.501 4.340 -0.002 0.000 0.235 130 L C 1.394 177.882 176.870 -0.637 0.000 1.150 130 L CA 0.411 54.992 54.840 -0.433 0.000 0.911 130 L CB -0.625 41.315 42.059 -0.198 0.000 1.077 130 L HN 0.741 nan 8.230 nan 0.000 0.438 131 E N -0.390 119.485 120.200 -0.542 0.000 2.562 131 E HA 0.119 4.467 4.350 -0.002 0.000 0.214 131 E C -0.505 175.972 176.600 -0.206 0.000 0.979 131 E CA -0.339 55.872 56.400 -0.315 0.000 1.002 131 E CB 0.494 30.145 29.700 -0.081 0.000 1.048 131 E HN 0.232 nan 8.360 nan 0.000 0.488 132 F N 1.888 121.800 119.950 -0.063 0.000 2.688 132 F HA -0.238 4.287 4.527 -0.002 0.000 0.276 132 F C 0.321 176.102 175.800 -0.033 0.000 1.034 132 F CA 0.434 58.316 58.000 -0.198 0.000 0.991 132 F CB -1.605 37.147 39.000 -0.415 0.000 1.119 132 F HN 0.098 nan 8.300 nan 0.000 0.837 133 E N 1.704 121.960 120.200 0.094 0.000 2.156 133 E HA 0.714 5.063 4.350 -0.002 0.000 0.279 133 E C 0.023 176.737 176.600 0.191 0.000 0.965 133 E CA -0.377 56.115 56.400 0.155 0.000 0.789 133 E CB 1.335 31.078 29.700 0.072 0.000 1.098 133 E HN 0.469 nan 8.360 nan 0.000 0.397 134 A N 3.031 126.011 122.820 0.267 0.000 2.322 134 A HA 0.191 4.510 4.320 -0.002 0.000 0.269 134 A C 1.225 178.883 177.584 0.123 0.000 1.094 134 A CA 0.131 52.311 52.037 0.238 0.000 0.807 134 A CB 0.725 19.857 19.000 0.221 0.000 1.047 134 A HN 0.879 nan 8.150 nan 0.000 0.487 135 T N 0.385 114.997 114.554 0.096 0.000 2.821 135 T HA -0.061 4.288 4.350 -0.002 0.000 0.267 135 T C 0.695 175.421 174.700 0.043 0.000 1.046 135 T CA 1.047 63.182 62.100 0.059 0.000 1.139 135 T CB -0.483 68.413 68.868 0.048 0.000 0.871 135 T HN 0.461 nan 8.240 nan 0.000 0.454 136 L N 2.400 123.646 121.223 0.039 0.000 2.319 136 L HA 0.448 4.787 4.340 -0.002 0.000 0.280 136 L C 0.073 176.951 176.870 0.013 0.000 1.099 136 L CA -0.650 54.201 54.840 0.018 0.000 0.828 136 L CB 0.738 42.800 42.059 0.006 0.000 1.150 136 L HN 0.218 nan 8.230 nan 0.000 0.442 137 E N 4.957 125.162 120.200 0.008 0.000 2.417 137 E HA 0.028 4.377 4.350 -0.002 0.000 0.261 137 E C 0.186 176.779 176.600 -0.011 0.000 1.000 137 E CA 0.661 57.063 56.400 0.003 0.000 0.919 137 E CB 0.090 29.791 29.700 0.001 0.000 0.955 137 E HN 0.672 nan 8.360 nan 0.000 0.455 138 N N 1.791 120.484 118.700 -0.012 0.000 2.967 138 N HA -0.205 4.534 4.740 -0.002 0.000 0.241 138 N C -1.051 174.425 175.510 -0.058 0.000 0.983 138 N CA 0.629 53.659 53.050 -0.033 0.000 0.918 138 N CB -1.406 37.055 38.487 -0.043 0.000 1.109 138 N HN 0.389 nan 8.380 nan 0.000 0.567 139 L N 2.053 123.247 121.223 -0.048 0.000 2.264 139 L HA 0.413 4.751 4.340 -0.002 0.000 0.289 139 L C -0.184 176.631 176.870 -0.091 0.000 1.044 139 L CA 0.062 54.845 54.840 -0.095 0.000 0.807 139 L CB 1.069 43.081 42.059 -0.079 0.000 1.192 139 L HN -0.016 nan 8.230 nan 0.000 0.425 140 Q N 4.505 124.209 119.800 -0.160 0.000 2.413 140 Q HA 0.500 4.838 4.340 -0.002 0.000 0.276 140 Q C -1.464 174.393 176.000 -0.238 0.000 1.099 140 Q CA -0.419 55.331 55.803 -0.088 0.000 0.814 140 Q CB 2.500 31.241 28.738 0.005 0.000 1.379 140 Q HN 0.537 nan 8.270 nan 0.000 0.436 141 F N -0.291 119.696 119.950 0.061 0.000 2.538 141 F HA 0.537 5.063 4.527 -0.002 0.000 0.325 141 F C -0.023 175.829 175.800 0.086 0.000 1.066 141 F CA -0.959 57.068 58.000 0.044 0.000 0.946 141 F CB 1.932 40.965 39.000 0.055 0.000 1.199 141 F HN 0.116 nan 8.300 nan 0.000 0.473 142 V N 2.966 123.040 119.914 0.267 0.000 2.380 142 V HA 0.303 4.422 4.120 -0.002 0.000 0.268 142 V C 0.080 176.348 176.094 0.290 0.000 1.008 142 V CA -0.550 61.897 62.300 0.245 0.000 0.823 142 V CB 1.054 32.987 31.823 0.185 0.000 1.053 142 V HN 0.933 nan 8.190 nan 0.000 0.446 143 K N 3.278 123.871 120.400 0.322 0.000 2.585 143 K HA 0.423 4.741 4.320 -0.002 0.000 0.198 143 K C 0.305 177.136 176.600 0.384 0.000 1.403 143 K CA -0.079 56.417 56.287 0.348 0.000 1.021 143 K CB 0.641 33.322 32.500 0.302 0.000 1.558 143 K HN 0.464 nan 8.250 nan 0.000 0.524 144 L N 1.257 122.706 121.223 0.378 0.000 2.416 144 L HA 0.199 4.538 4.340 -0.002 0.000 0.262 144 L C 1.144 178.164 176.870 0.250 0.000 1.093 144 L CA -0.605 54.442 54.840 0.345 0.000 0.801 144 L CB 0.245 42.482 42.059 0.296 0.000 1.191 144 L HN 0.156 nan 8.230 nan 0.000 0.459 145 Y N 1.099 121.249 120.300 -0.249 0.000 2.151 145 Y HA -0.314 4.235 4.550 -0.002 0.000 0.284 145 Y C 2.298 178.167 175.900 -0.051 0.000 1.166 145 Y CA 1.922 59.658 58.100 -0.607 0.000 1.163 145 Y CB -0.146 37.662 38.460 -1.086 0.000 0.974 145 Y HN 0.604 nan 8.280 nan 0.000 0.511 146 Q N 0.564 120.264 119.800 -0.167 0.000 2.096 146 Q HA -0.204 4.135 4.340 -0.002 0.000 0.204 146 Q C 1.946 177.899 176.000 -0.079 0.000 0.982 146 Q CA 2.273 57.970 55.803 -0.177 0.000 0.850 146 Q CB -0.527 28.201 28.738 -0.016 0.000 0.901 146 Q HN 0.685 nan 8.270 nan 0.000 0.422 147 N N -0.300 118.430 118.700 0.051 0.000 2.043 147 N HA -0.198 4.540 4.740 -0.002 0.000 0.193 147 N C 1.780 177.326 175.510 0.060 0.000 1.037 147 N CA 1.497 54.614 53.050 0.112 0.000 0.851 147 N CB -0.204 38.415 38.487 0.219 0.000 1.027 147 N HN 0.290 nan 8.380 nan 0.000 0.422 148 S N 0.742 116.492 115.700 0.083 0.000 2.382 148 S HA -0.030 4.438 4.470 -0.002 0.000 0.228 148 S C 2.122 176.596 174.600 -0.210 0.000 1.027 148 S CA 0.860 59.079 58.200 0.031 0.000 0.991 148 S CB -0.429 62.944 63.200 0.289 0.000 0.823 148 S HN 0.368 nan 8.310 nan 0.000 0.469 149 A N 2.138 124.841 122.820 -0.195 0.000 1.898 149 A HA -0.100 4.219 4.320 -0.002 0.000 0.216 149 A C 2.000 179.476 177.584 -0.180 0.000 1.181 149 A CA 1.809 53.695 52.037 -0.250 0.000 0.620 149 A CB -1.170 17.668 19.000 -0.270 0.000 0.819 149 A HN 0.591 nan 8.150 nan 0.000 0.442 150 D N -0.413 119.921 120.400 -0.110 0.000 2.117 150 D HA -0.118 4.521 4.640 -0.002 0.000 0.197 150 D C 1.811 178.083 176.300 -0.048 0.000 0.987 150 D CA 1.592 55.560 54.000 -0.052 0.000 0.829 150 D CB -0.157 40.641 40.800 -0.003 0.000 0.961 150 D HN 0.140 nan 8.370 nan 0.000 0.460 151 V N 0.650 120.536 119.914 -0.046 0.000 2.261 151 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 151 V C 2.661 178.715 176.094 -0.066 0.000 1.047 151 V CA 1.436 63.730 62.300 -0.010 0.000 1.015 151 V CB -0.437 31.417 31.823 0.051 0.000 0.642 151 V HN 0.305 nan 8.190 nan 0.000 0.446 152 I N 0.263 120.707 120.570 -0.210 0.000 2.264 152 I HA -0.286 3.883 4.170 -0.002 0.000 0.248 152 I C 2.606 178.625 176.117 -0.162 0.000 1.111 152 I CA 1.421 62.551 61.300 -0.284 0.000 1.382 152 I CB -0.557 37.066 38.000 -0.629 0.000 1.060 152 I HN 0.327 nan 8.210 nan 0.000 0.418 153 A N 1.078 123.824 122.820 -0.125 0.000 1.845 153 A HA -0.226 4.093 4.320 -0.002 0.000 0.215 153 A C 2.306 179.868 177.584 -0.036 0.000 1.195 153 A CA 1.653 53.652 52.037 -0.062 0.000 0.616 153 A CB -0.508 18.466 19.000 -0.043 0.000 0.832 153 A HN 0.299 nan 8.150 nan 0.000 0.443 154 K N -0.280 120.104 120.400 -0.028 0.000 2.152 154 K HA -0.025 4.293 4.320 -0.002 0.000 0.206 154 K C 1.580 178.176 176.600 -0.007 0.000 1.048 154 K CA 1.082 57.361 56.287 -0.013 0.000 0.933 154 K CB -0.399 32.096 32.500 -0.009 0.000 0.721 154 K HN 0.444 nan 8.250 nan 0.000 0.447 155 L N 1.211 122.432 121.223 -0.003 0.000 2.549 155 L HA -0.145 4.194 4.340 -0.002 0.000 0.230 155 L C 2.091 178.963 176.870 0.003 0.000 1.162 155 L CA 0.531 55.380 54.840 0.016 0.000 0.834 155 L CB -0.252 41.826 42.059 0.033 0.000 0.947 155 L HN 0.210 nan 8.230 nan 0.000 0.452 156 E N 0.778 120.974 120.200 -0.007 0.000 2.028 156 E HA -0.113 4.235 4.350 -0.002 0.000 0.190 156 E C 0.627 177.228 176.600 0.002 0.000 0.984 156 E CA 0.513 56.912 56.400 -0.002 0.000 0.800 156 E CB -0.447 29.251 29.700 -0.004 0.000 0.758 156 E HN 0.669 nan 8.360 nan 0.000 0.448 157 N N 1.489 120.189 118.700 0.000 0.000 2.468 157 N HA -0.021 4.717 4.740 -0.002 0.000 0.265 157 N C 0.309 175.819 175.510 0.001 0.000 1.199 157 N CA 0.077 53.127 53.050 0.000 0.000 0.928 157 N CB 0.622 39.108 38.487 -0.002 0.000 1.059 157 N HN -0.165 nan 8.380 nan 0.000 0.467 158 K N 1.180 121.582 120.400 0.002 0.000 2.589 158 K HA -0.149 4.170 4.320 -0.002 0.000 0.195 158 K C -0.042 176.557 176.600 -0.002 0.000 1.040 158 K CA 0.957 57.245 56.287 0.002 0.000 0.950 158 K CB -0.086 32.417 32.500 0.004 0.000 0.781 158 K HN 0.637 nan 8.250 nan 0.000 0.486 159 D N 0.682 121.079 120.400 -0.005 0.000 2.178 159 D HA -0.080 4.558 4.640 -0.002 0.000 0.202 159 D C 0.348 176.639 176.300 -0.015 0.000 0.974 159 D CA 0.787 54.782 54.000 -0.009 0.000 0.841 159 D CB 0.156 40.950 40.800 -0.010 0.000 0.953 159 D HN 0.034 nan 8.370 nan 0.000 0.478 160 I N 1.469 122.030 120.570 -0.015 0.000 2.329 160 I HA 0.084 4.253 4.170 -0.002 0.000 0.295 160 I C 0.999 177.104 176.117 -0.019 0.000 1.109 160 I CA 0.447 61.732 61.300 -0.026 0.000 1.297 160 I CB 0.703 38.687 38.000 -0.027 0.000 1.433 160 I HN -0.034 nan 8.210 nan 0.000 0.509 161 K N 4.988 125.373 120.400 -0.025 0.000 2.424 161 K HA 0.264 4.583 4.320 -0.002 0.000 0.198 161 K C 0.280 176.864 176.600 -0.026 0.000 1.190 161 K CA 0.009 56.287 56.287 -0.015 0.000 0.935 161 K CB 0.778 33.272 32.500 -0.010 0.000 1.087 161 K HN 0.396 nan 8.250 nan 0.000 0.524 162 R N 1.323 121.794 120.500 -0.047 0.000 2.534 162 R HA 0.473 4.811 4.340 -0.002 0.000 0.301 162 R C -1.177 175.048 176.300 -0.124 0.000 0.961 162 R CA -0.587 55.475 56.100 -0.064 0.000 0.871 162 R CB 2.468 32.744 30.300 -0.040 0.000 1.170 162 R HN -0.185 nan 8.270 nan 0.000 0.446 163 V N 1.467 121.274 119.914 -0.179 0.000 2.656 163 V HA 0.714 4.833 4.120 -0.002 0.000 0.307 163 V C -0.492 175.437 176.094 -0.275 0.000 1.051 163 V CA -0.965 61.143 62.300 -0.321 0.000 0.893 163 V CB 1.944 33.386 31.823 -0.636 0.000 0.999 163 V HN 0.914 nan 8.190 nan 0.000 0.426 164 A N 3.718 126.376 122.820 -0.269 0.000 2.318 164 A HA 0.857 5.175 4.320 -0.002 0.000 0.324 164 A C -0.862 176.596 177.584 -0.209 0.000 1.170 164 A CA -0.555 51.352 52.037 -0.217 0.000 0.810 164 A CB 1.498 20.392 19.000 -0.176 0.000 1.198 164 A HN 0.703 nan 8.150 nan 0.000 0.484 165 V N 3.406 123.233 119.914 -0.145 0.000 2.384 165 V HA 0.348 4.466 4.120 -0.002 0.000 0.287 165 V C -0.272 175.779 176.094 -0.072 0.000 1.020 165 V CA -0.491 61.761 62.300 -0.080 0.000 0.850 165 V CB 1.421 33.252 31.823 0.015 0.000 0.987 165 V HN 0.620 nan 8.190 nan 0.000 0.436 166 V N 4.134 123.997 119.914 -0.085 0.000 2.350 166 V HA 0.888 5.007 4.120 -0.002 0.000 0.276 166 V C 0.584 176.632 176.094 -0.077 0.000 1.028 166 V CA 0.266 62.519 62.300 -0.078 0.000 0.860 166 V CB 0.833 32.598 31.823 -0.096 0.000 0.990 166 V HN 1.252 nan 8.190 nan 0.000 0.453 167 G N 4.087 112.851 108.800 -0.060 0.000 3.438 167 G HA2 0.300 4.259 3.960 -0.002 0.000 0.684 167 G HA3 0.300 4.259 3.960 -0.002 0.000 0.684 167 G C -0.167 174.687 174.900 -0.077 0.000 1.192 167 G CA -0.271 44.778 45.100 -0.085 0.000 1.013 167 G HN 1.374 nan 8.290 nan 0.000 0.530 168 A N 1.678 124.430 122.820 -0.114 0.000 2.684 168 A HA 0.754 5.073 4.320 -0.002 0.000 0.288 168 A C 1.515 179.011 177.584 -0.147 0.000 1.337 168 A CA 1.174 53.141 52.037 -0.117 0.000 0.946 168 A CB -0.212 18.639 19.000 -0.248 0.000 1.093 168 A HN 2.066 nan 8.150 nan 0.000 0.543 169 G N -0.976 107.733 108.800 -0.151 0.000 2.516 169 G HA2 0.253 4.212 3.960 -0.002 0.000 0.276 169 G HA3 0.253 4.212 3.960 -0.002 0.000 0.276 169 G C 0.752 175.595 174.900 -0.095 0.000 1.390 169 G CA 0.206 45.203 45.100 -0.172 0.000 1.050 169 G HN 0.687 nan 8.290 nan 0.000 0.519 170 Y N -1.369 118.869 120.300 -0.104 0.000 2.293 170 Y HA 0.039 4.588 4.550 -0.002 0.000 0.291 170 Y C 2.352 178.267 175.900 0.026 0.000 1.137 170 Y CA 1.125 59.225 58.100 -0.001 0.000 1.202 170 Y CB -0.399 38.117 38.460 0.093 0.000 0.990 170 Y HN 0.194 nan 8.280 nan 0.000 0.537 171 I N 1.265 121.441 120.570 -0.656 0.000 2.252 171 I HA -0.178 3.991 4.170 -0.002 0.000 0.245 171 I C 2.782 178.812 176.117 -0.146 0.000 1.102 171 I CA 1.471 62.529 61.300 -0.403 0.000 1.385 171 I CB -0.902 36.865 38.000 -0.389 0.000 1.064 171 I HN 0.478 nan 8.210 nan 0.000 0.414 172 G N 0.516 109.241 108.800 -0.126 0.000 2.418 172 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.217 172 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.217 172 G C 1.724 176.623 174.900 -0.001 0.000 1.158 172 G CA 0.761 45.836 45.100 -0.043 0.000 0.771 172 G HN 0.225 nan 8.290 nan 0.000 0.545 173 V N 0.890 120.801 119.914 -0.006 0.000 2.295 173 V HA -0.192 3.926 4.120 -0.002 0.000 0.246 173 V C 2.713 178.795 176.094 -0.019 0.000 1.049 173 V CA 2.232 64.541 62.300 0.015 0.000 1.024 173 V CB -0.523 31.316 31.823 0.026 0.000 0.648 173 V HN 0.478 nan 8.190 nan 0.000 0.447 174 E N -0.005 120.182 120.200 -0.021 0.000 2.077 174 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 174 E C 2.254 178.800 176.600 -0.090 0.000 0.989 174 E CA 1.273 57.641 56.400 -0.053 0.000 0.800 174 E CB -0.216 29.483 29.700 -0.002 0.000 0.746 174 E HN 0.508 nan 8.360 nan 0.000 0.452 175 L N 0.606 121.796 121.223 -0.056 0.000 2.093 175 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 175 L C 2.647 179.529 176.870 0.020 0.000 1.085 175 L CA 0.839 55.630 54.840 -0.083 0.000 0.755 175 L CB -0.523 41.575 42.059 0.065 0.000 0.904 175 L HN 0.130 nan 8.230 nan 0.000 0.435 176 A N 0.151 123.033 122.820 0.104 0.000 1.908 176 A HA -0.287 4.032 4.320 -0.002 0.000 0.218 176 A C 2.281 179.926 177.584 0.103 0.000 1.181 176 A CA 2.074 54.209 52.037 0.162 0.000 0.627 176 A CB -0.569 18.495 19.000 0.107 0.000 0.818 176 A HN 0.522 nan 8.150 nan 0.000 0.445 177 E N -0.099 120.074 120.200 -0.044 0.000 2.077 177 E HA -0.101 4.248 4.350 -0.002 0.000 0.193 177 E C 2.099 178.628 176.600 -0.120 0.000 0.989 177 E CA 1.070 57.362 56.400 -0.179 0.000 0.800 177 E CB -0.301 29.059 29.700 -0.567 0.000 0.746 177 E HN 0.510 nan 8.360 nan 0.000 0.452 178 A N 0.498 123.205 122.820 -0.187 0.000 1.883 178 A HA -0.150 4.168 4.320 -0.002 0.000 0.217 178 A C 1.952 179.398 177.584 -0.230 0.000 1.186 178 A CA 1.419 53.300 52.037 -0.259 0.000 0.624 178 A CB -0.984 17.764 19.000 -0.419 0.000 0.822 178 A HN 0.402 nan 8.150 nan 0.000 0.444 179 F N -0.527 119.416 119.950 -0.011 0.000 2.186 179 F HA -0.166 4.360 4.527 -0.002 0.000 0.299 179 F C 2.735 178.547 175.800 0.021 0.000 1.090 179 F CA 1.377 59.373 58.000 -0.007 0.000 1.307 179 F CB -0.115 38.875 39.000 -0.017 0.000 1.019 179 F HN 0.235 nan 8.300 nan 0.000 0.489 180 Q N 1.287 121.221 119.800 0.223 0.000 2.084 180 Q HA -0.180 4.159 4.340 -0.002 0.000 0.202 180 Q C 2.208 178.306 176.000 0.163 0.000 0.978 180 Q CA 1.555 57.474 55.803 0.193 0.000 0.844 180 Q CB -0.258 28.633 28.738 0.256 0.000 0.898 180 Q HN 0.364 nan 8.270 nan 0.000 0.426 181 R N -0.104 120.482 120.500 0.143 0.000 2.152 181 R HA -0.052 4.287 4.340 -0.002 0.000 0.232 181 R C 1.901 178.246 176.300 0.074 0.000 1.117 181 R CA 0.850 57.019 56.100 0.114 0.000 0.981 181 R CB 0.075 30.413 30.300 0.064 0.000 0.870 181 R HN 0.002 nan 8.270 nan 0.000 0.451 182 K N -0.450 119.989 120.400 0.066 0.000 2.487 182 K HA 0.062 4.381 4.320 -0.002 0.000 0.192 182 K C 0.892 177.535 176.600 0.071 0.000 1.027 182 K CA 0.759 57.081 56.287 0.058 0.000 1.054 182 K CB 0.600 33.137 32.500 0.061 0.000 0.824 182 K HN 0.429 nan 8.250 nan 0.000 0.510 183 G N 1.668 110.517 108.800 0.082 0.000 2.141 183 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.242 183 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.242 183 G C -0.088 174.850 174.900 0.064 0.000 0.982 183 G CA -0.075 45.064 45.100 0.066 0.000 0.662 183 G HN 0.124 nan 8.290 nan 0.000 0.527 184 K N 0.550 121.003 120.400 0.088 0.000 2.095 184 K HA 0.536 4.854 4.320 -0.002 0.000 0.252 184 K C 0.180 176.810 176.600 0.050 0.000 0.977 184 K CA -0.698 55.627 56.287 0.063 0.000 0.900 184 K CB 0.927 33.469 32.500 0.071 0.000 1.060 184 K HN 0.175 nan 8.250 nan 0.000 0.449 185 E N 1.616 121.825 120.200 0.015 0.000 2.180 185 E HA 0.190 4.538 4.350 -0.002 0.000 0.283 185 E C -0.466 176.124 176.600 -0.017 0.000 1.061 185 E CA -0.378 56.025 56.400 0.004 0.000 0.861 185 E CB 1.002 30.699 29.700 -0.005 0.000 1.056 185 E HN 0.161 nan 8.360 nan 0.000 0.407 186 V N 3.090 123.003 119.914 -0.002 0.000 2.581 186 V HA 0.417 4.536 4.120 -0.002 0.000 0.303 186 V C -0.137 175.917 176.094 -0.067 0.000 1.041 186 V CA -0.924 61.360 62.300 -0.026 0.000 0.907 186 V CB 2.170 34.024 31.823 0.053 0.000 0.994 186 V HN 0.386 nan 8.190 nan 0.000 0.442 187 V N 6.058 125.894 119.914 -0.129 0.000 2.525 187 V HA 0.597 4.716 4.120 -0.002 0.000 0.299 187 V C -1.161 174.822 176.094 -0.186 0.000 1.034 187 V CA -0.629 61.544 62.300 -0.211 0.000 0.863 187 V CB 1.628 33.217 31.823 -0.390 0.000 0.999 187 V HN 0.751 nan 8.190 nan 0.000 0.423 188 L N 8.464 129.609 121.223 -0.130 0.000 2.257 188 L HA 0.667 5.005 4.340 -0.002 0.000 0.290 188 L C -0.524 176.350 176.870 0.007 0.000 1.044 188 L CA 0.323 55.150 54.840 -0.022 0.000 0.810 188 L CB 0.901 43.013 42.059 0.088 0.000 1.193 188 L HN 0.616 nan 8.230 nan 0.000 0.425 189 I N 4.580 125.153 120.570 0.004 0.000 2.441 189 I HA 0.538 4.707 4.170 -0.002 0.000 0.295 189 I C -0.802 175.369 176.117 0.090 0.000 0.994 189 I CA -0.545 60.779 61.300 0.040 0.000 1.144 189 I CB 1.919 39.881 38.000 -0.063 0.000 1.314 189 I HN 0.505 nan 8.210 nan 0.000 0.445 190 D N 3.061 123.545 120.400 0.141 0.000 2.769 190 D HA 0.106 4.745 4.640 -0.002 0.000 0.219 190 D C -0.108 176.210 176.300 0.029 0.000 1.245 190 D CA -0.438 53.576 54.000 0.023 0.000 0.801 190 D CB 2.926 43.659 40.800 -0.112 0.000 1.598 190 D HN 0.252 nan 8.370 nan 0.000 0.485 191 V N 2.302 122.211 119.914 -0.008 0.000 2.809 191 V HA 0.056 4.175 4.120 -0.002 0.000 0.256 191 V C 0.533 176.617 176.094 -0.017 0.000 1.080 191 V CA 1.069 63.370 62.300 0.003 0.000 1.102 191 V CB 0.164 31.984 31.823 -0.006 0.000 0.705 191 V HN 0.406 nan 8.190 nan 0.000 0.475 192 V N 1.137 121.007 119.914 -0.073 0.000 3.003 192 V HA 0.140 4.259 4.120 -0.002 0.000 0.305 192 V C 1.192 177.211 176.094 -0.125 0.000 1.078 192 V CA 0.079 62.317 62.300 -0.103 0.000 1.083 192 V CB 1.174 32.905 31.823 -0.154 0.000 1.039 192 V HN 0.431 nan 8.190 nan 0.000 0.481 193 D N 1.030 121.382 120.400 -0.079 0.000 2.363 193 D HA 0.069 4.708 4.640 -0.002 0.000 0.226 193 D C 0.616 176.886 176.300 -0.050 0.000 1.020 193 D CA 0.697 54.693 54.000 -0.007 0.000 0.892 193 D CB 0.599 41.417 40.800 0.031 0.000 0.900 193 D HN 0.628 nan 8.370 nan 0.000 0.531 194 T N -0.965 113.378 114.554 -0.352 0.000 2.718 194 T HA 0.279 4.628 4.350 -0.002 0.000 0.306 194 T C -0.937 173.322 174.700 -0.736 0.000 1.485 194 T CA -0.800 61.021 62.100 -0.464 0.000 0.997 194 T CB 0.799 69.614 68.868 -0.087 0.000 1.504 194 T HN 0.195 nan 8.240 nan 0.000 0.497 195 C N 2.182 121.181 119.300 -0.502 0.000 2.422 195 C HA 0.754 5.213 4.460 -0.002 0.000 0.364 195 C C 1.528 176.434 174.990 -0.140 0.000 1.251 195 C CA -0.751 58.079 59.018 -0.314 0.000 2.441 195 C CB -1.269 26.448 27.740 -0.038 0.000 2.393 195 C HN 1.172 nan 8.230 nan 0.000 0.606 196 L N -0.720 120.429 121.223 -0.124 0.000 3.976 196 L HA -0.224 4.115 4.340 -0.002 0.000 0.418 196 L C 1.144 177.977 176.870 -0.062 0.000 1.177 196 L CA 0.512 55.308 54.840 -0.074 0.000 0.968 196 L CB -2.197 39.942 42.059 0.133 0.000 1.933 196 L HN 1.108 nan 8.230 nan 0.000 0.976 197 A N 0.295 123.039 122.820 -0.126 0.000 2.540 197 A HA 0.433 4.752 4.320 -0.002 0.000 0.239 197 A C 1.595 179.170 177.584 -0.015 0.000 1.061 197 A CA 1.048 53.049 52.037 -0.060 0.000 0.758 197 A CB 0.344 19.288 19.000 -0.093 0.000 0.991 197 A HN 1.391 nan 8.150 nan 0.000 0.502 198 G N 0.745 109.603 108.800 0.097 0.000 2.195 198 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.246 198 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.246 198 G C 0.612 175.774 174.900 0.436 0.000 0.984 198 G CA 1.001 46.232 45.100 0.218 0.000 0.633 198 G HN 0.856 nan 8.290 nan 0.000 0.525 199 Y N -1.889 118.370 120.300 -0.068 0.000 2.638 199 Y HA 0.457 5.006 4.550 -0.002 0.000 0.275 199 Y C 0.919 176.473 175.900 -0.576 0.000 1.122 199 Y CA -0.460 57.480 58.100 -0.265 0.000 1.266 199 Y CB 0.843 39.214 38.460 -0.148 0.000 1.317 199 Y HN 0.215 nan 8.280 nan 0.000 0.501 200 Y N 0.456 120.842 120.300 0.144 0.000 2.545 200 Y HA 0.274 4.823 4.550 -0.002 0.000 0.348 200 Y C -0.384 175.536 175.900 0.033 0.000 1.002 200 Y CA -1.753 56.383 58.100 0.059 0.000 1.039 200 Y CB 0.988 39.477 38.460 0.048 0.000 1.271 200 Y HN -0.157 nan 8.280 nan 0.000 0.467 201 D N 0.953 121.446 120.400 0.155 0.000 2.358 201 D HA 0.092 4.731 4.640 -0.002 0.000 0.244 201 D C 1.248 177.603 176.300 0.092 0.000 1.163 201 D CA -0.160 53.893 54.000 0.088 0.000 0.945 201 D CB 0.951 41.781 40.800 0.051 0.000 1.152 201 D HN 0.507 nan 8.370 nan 0.000 0.451 202 R N 1.399 121.934 120.500 0.059 0.000 2.189 202 R HA -0.223 4.116 4.340 -0.002 0.000 0.252 202 R C 1.196 177.524 176.300 0.047 0.000 1.134 202 R CA 2.200 58.330 56.100 0.049 0.000 0.954 202 R CB -0.689 29.633 30.300 0.036 0.000 0.890 202 R HN 0.643 nan 8.270 nan 0.000 0.443 203 D N -0.263 120.161 120.400 0.040 0.000 2.219 203 D HA -0.161 4.478 4.640 -0.002 0.000 0.205 203 D C 2.204 178.518 176.300 0.025 0.000 0.970 203 D CA 0.898 54.915 54.000 0.028 0.000 0.851 203 D CB -0.517 40.294 40.800 0.018 0.000 0.943 203 D HN 0.359 nan 8.370 nan 0.000 0.488 204 L N 0.792 122.040 121.223 0.041 0.000 2.209 204 L HA -0.038 4.301 4.340 -0.002 0.000 0.207 204 L C 2.770 179.628 176.870 -0.020 0.000 1.094 204 L CA 1.382 56.226 54.840 0.007 0.000 0.790 204 L CB -0.579 41.511 42.059 0.052 0.000 0.932 204 L HN 0.163 nan 8.230 nan 0.000 0.447 205 T N -4.130 110.448 114.554 0.039 0.000 2.857 205 T HA -0.141 4.208 4.350 -0.002 0.000 0.266 205 T C 1.449 176.178 174.700 0.048 0.000 1.048 205 T CA 1.110 63.233 62.100 0.037 0.000 1.139 205 T CB -0.253 68.653 68.868 0.062 0.000 0.874 205 T HN 0.116 nan 8.240 nan 0.000 0.455 206 D N 1.154 121.584 120.400 0.049 0.000 2.117 206 D HA 0.002 4.641 4.640 -0.002 0.000 0.197 206 D C 1.972 178.294 176.300 0.036 0.000 0.987 206 D CA 0.613 54.646 54.000 0.055 0.000 0.829 206 D CB -0.528 40.296 40.800 0.041 0.000 0.961 206 D HN 0.272 nan 8.370 nan 0.000 0.460 207 L N 0.124 121.354 121.223 0.012 0.000 2.017 207 L HA -0.146 4.192 4.340 -0.002 0.000 0.208 207 L C 2.147 179.016 176.870 -0.001 0.000 1.073 207 L CA 1.523 56.361 54.840 -0.003 0.000 0.745 207 L CB -0.501 41.542 42.059 -0.025 0.000 0.894 207 L HN -0.014 nan 8.230 nan 0.000 0.432 208 M N -0.443 119.146 119.600 -0.018 0.000 2.117 208 M HA -0.071 4.408 4.480 -0.002 0.000 0.262 208 M C 2.203 178.534 176.300 0.052 0.000 1.065 208 M CA 2.015 57.307 55.300 -0.012 0.000 1.114 208 M CB -0.820 31.744 32.600 -0.061 0.000 1.361 208 M HN 0.286 nan 8.290 nan 0.000 0.408 209 A N -0.376 122.493 122.820 0.082 0.000 1.908 209 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 209 A C 2.198 179.820 177.584 0.064 0.000 1.181 209 A CA 2.222 54.331 52.037 0.120 0.000 0.627 209 A CB -0.787 18.320 19.000 0.178 0.000 0.818 209 A HN 0.494 nan 8.150 nan 0.000 0.445 210 K N 0.376 120.804 120.400 0.047 0.000 2.097 210 K HA -0.150 4.169 4.320 -0.002 0.000 0.205 210 K C 1.829 178.461 176.600 0.053 0.000 1.050 210 K CA 1.690 57.994 56.287 0.029 0.000 0.938 210 K CB -0.429 32.081 32.500 0.017 0.000 0.718 210 K HN 0.499 nan 8.250 nan 0.000 0.442 211 N N 0.053 118.800 118.700 0.078 0.000 2.069 211 N HA -0.136 4.603 4.740 -0.002 0.000 0.191 211 N C 1.578 177.232 175.510 0.241 0.000 1.031 211 N CA 1.958 55.095 53.050 0.145 0.000 0.852 211 N CB -0.067 38.482 38.487 0.103 0.000 1.018 211 N HN 0.244 nan 8.380 nan 0.000 0.423 212 M N 0.070 119.781 119.600 0.185 0.000 2.132 212 M HA -0.074 4.405 4.480 -0.002 0.000 0.263 212 M C 1.878 178.258 176.300 0.134 0.000 1.065 212 M CA 1.296 56.724 55.300 0.214 0.000 1.122 212 M CB -0.271 32.425 32.600 0.160 0.000 1.365 212 M HN 0.226 nan 8.290 nan 0.000 0.411 213 E N 0.421 120.655 120.200 0.057 0.000 2.110 213 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 213 E C 1.461 178.046 176.600 -0.026 0.000 0.988 213 E CA 1.042 57.440 56.400 -0.004 0.000 0.804 213 E CB -0.172 29.507 29.700 -0.035 0.000 0.745 213 E HN 0.580 nan 8.360 nan 0.000 0.458 214 E N -0.105 120.078 120.200 -0.029 0.000 2.516 214 E HA -0.091 4.258 4.350 -0.002 0.000 0.199 214 E C 0.359 176.740 176.600 -0.365 0.000 1.069 214 E CA 0.370 56.677 56.400 -0.155 0.000 0.876 214 E CB 0.054 29.661 29.700 -0.154 0.000 0.843 214 E HN 0.350 nan 8.360 nan 0.000 0.530 215 H N -1.335 117.606 119.070 -0.215 0.000 2.581 215 H HA 0.231 4.786 4.556 -0.002 0.000 0.275 215 H C 0.950 176.178 175.328 -0.167 0.000 1.126 215 H CA 0.371 56.218 56.048 -0.335 0.000 1.097 215 H CB 1.233 30.490 29.762 -0.843 0.000 1.626 215 H HN 0.223 nan 8.280 nan 0.000 0.565 216 G N 0.743 109.520 108.800 -0.038 0.000 2.179 216 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.260 216 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.260 216 G C 0.201 175.109 174.900 0.014 0.000 0.977 216 G CA 0.021 45.113 45.100 -0.014 0.000 0.641 216 G HN 0.355 nan 8.290 nan 0.000 0.533 217 I N 1.439 122.033 120.570 0.040 0.000 2.416 217 I HA 0.239 4.408 4.170 -0.002 0.000 0.288 217 I C 0.841 176.939 176.117 -0.031 0.000 1.051 217 I CA -0.285 61.035 61.300 0.033 0.000 1.375 217 I CB 1.370 39.423 38.000 0.088 0.000 1.407 217 I HN 0.309 nan 8.210 nan 0.000 0.516 218 Q N 7.409 127.171 119.800 -0.065 0.000 2.267 218 Q HA 0.469 4.808 4.340 -0.002 0.000 0.255 218 Q C -1.508 174.377 176.000 -0.193 0.000 0.923 218 Q CA -0.579 55.157 55.803 -0.112 0.000 0.925 218 Q CB 1.130 29.811 28.738 -0.094 0.000 1.195 218 Q HN 0.601 nan 8.270 nan 0.000 0.417 219 L N 3.013 124.069 121.223 -0.278 0.000 2.295 219 L HA 0.665 5.004 4.340 -0.002 0.000 0.285 219 L C -0.315 176.280 176.870 -0.457 0.000 1.035 219 L CA -0.783 53.739 54.840 -0.531 0.000 0.806 219 L CB 1.643 43.187 42.059 -0.859 0.000 1.214 219 L HN 0.780 nan 8.230 nan 0.000 0.426 220 A N 4.463 127.054 122.820 -0.381 0.000 3.258 220 A HA 0.531 4.850 4.320 -0.002 0.000 0.318 220 A C -0.437 177.207 177.584 0.099 0.000 0.990 220 A CA -0.444 51.515 52.037 -0.129 0.000 0.885 220 A CB -0.112 18.800 19.000 -0.148 0.000 1.090 220 A HN 0.580 nan 8.150 nan 0.000 0.479 221 F N 0.028 119.972 119.950 -0.011 0.000 2.378 221 F HA 0.457 4.983 4.527 -0.002 0.000 0.319 221 F C 1.671 177.474 175.800 0.004 0.000 1.155 221 F CA 0.262 58.257 58.000 -0.009 0.000 1.157 221 F CB 1.074 40.069 39.000 -0.008 0.000 1.252 221 F HN 0.605 nan 8.300 nan 0.000 0.550 222 G N 1.276 110.195 108.800 0.199 0.000 2.155 222 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.257 222 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.257 222 G C -0.403 174.549 174.900 0.087 0.000 0.983 222 G CA -0.192 44.972 45.100 0.107 0.000 0.676 222 G HN 0.653 nan 8.290 nan 0.000 0.528 223 E N 0.206 120.467 120.200 0.100 0.000 2.183 223 E HA 0.517 4.866 4.350 -0.002 0.000 0.271 223 E C -0.520 176.117 176.600 0.061 0.000 0.919 223 E CA -0.493 55.958 56.400 0.085 0.000 0.781 223 E CB 1.411 31.183 29.700 0.119 0.000 1.140 223 E HN 0.093 nan 8.360 nan 0.000 0.402 224 T N 1.997 116.579 114.554 0.046 0.000 2.749 224 T HA 0.192 4.541 4.350 -0.002 0.000 0.287 224 T C 0.027 174.747 174.700 0.032 0.000 0.970 224 T CA -0.580 61.537 62.100 0.028 0.000 0.980 224 T CB 0.805 69.684 68.868 0.018 0.000 0.924 224 T HN 0.126 nan 8.240 nan 0.000 0.456 225 V N 5.413 125.341 119.914 0.023 0.000 2.529 225 V HA 0.089 4.207 4.120 -0.002 0.000 0.292 225 V C 1.303 177.405 176.094 0.013 0.000 1.028 225 V CA 0.375 62.688 62.300 0.022 0.000 1.074 225 V CB 0.627 32.451 31.823 0.001 0.000 0.958 225 V HN 0.851 nan 8.190 nan 0.000 0.481 226 K N 3.487 123.897 120.400 0.016 0.000 2.350 226 K HA 0.295 4.614 4.320 -0.002 0.000 0.196 226 K C 0.484 177.086 176.600 0.003 0.000 1.084 226 K CA 0.203 56.495 56.287 0.008 0.000 0.967 226 K CB 1.194 33.697 32.500 0.007 0.000 0.950 226 K HN 0.768 nan 8.250 nan 0.000 0.512 227 E N 0.396 120.598 120.200 0.004 0.000 2.388 227 E HA 0.218 4.567 4.350 -0.002 0.000 0.280 227 E C -1.862 174.736 176.600 -0.003 0.000 1.019 227 E CA -0.505 55.894 56.400 -0.001 0.000 0.806 227 E CB 2.347 32.046 29.700 -0.002 0.000 1.246 227 E HN -0.202 nan 8.360 nan 0.000 0.443 228 V N 2.271 122.178 119.914 -0.011 0.000 2.349 228 V HA 0.726 4.844 4.120 -0.002 0.000 0.284 228 V C -0.093 175.993 176.094 -0.014 0.000 1.014 228 V CA -0.156 62.134 62.300 -0.017 0.000 0.826 228 V CB 0.646 32.447 31.823 -0.035 0.000 1.009 228 V HN 0.733 nan 8.190 nan 0.000 0.431 229 A N 3.581 126.394 122.820 -0.011 0.000 2.309 229 A HA 1.090 5.408 4.320 -0.002 0.000 0.317 229 A C 0.211 177.788 177.584 -0.012 0.000 1.134 229 A CA -0.235 51.795 52.037 -0.010 0.000 0.866 229 A CB 1.955 20.950 19.000 -0.010 0.000 1.329 229 A HN 1.709 nan 8.150 nan 0.000 0.477 230 G N -0.232 108.562 108.800 -0.011 0.000 2.352 230 G HA2 0.285 4.244 3.960 -0.002 0.000 0.305 230 G HA3 0.285 4.244 3.960 -0.002 0.000 0.305 230 G C -1.740 173.155 174.900 -0.008 0.000 1.537 230 G CA -1.008 44.086 45.100 -0.011 0.000 0.959 230 G HN 0.636 nan 8.290 nan 0.000 0.668 231 N N 0.918 119.614 118.700 -0.008 0.000 2.602 231 N HA 0.439 5.178 4.740 -0.002 0.000 0.238 231 N C 1.283 176.790 175.510 -0.005 0.000 1.084 231 N CA 0.975 54.022 53.050 -0.006 0.000 0.952 231 N CB 1.062 39.546 38.487 -0.006 0.000 1.244 231 N HN 1.948 nan 8.380 nan 0.000 0.512 232 G N 1.785 110.583 108.800 -0.003 0.000 2.225 232 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.254 232 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.254 232 G C 0.106 175.004 174.900 -0.003 0.000 0.988 232 G CA 0.890 45.989 45.100 -0.001 0.000 0.625 232 G HN 0.664 nan 8.290 nan 0.000 0.527 233 K N -1.619 118.777 120.400 -0.007 0.000 2.615 233 K HA 0.703 5.022 4.320 -0.002 0.000 0.291 233 K C -0.517 176.073 176.600 -0.017 0.000 1.017 233 K CA -0.928 55.352 56.287 -0.011 0.000 0.882 233 K CB 1.331 33.824 32.500 -0.012 0.000 1.522 233 K HN 0.348 nan 8.250 nan 0.000 0.412 234 V N 1.785 121.684 119.914 -0.025 0.000 2.599 234 V HA 0.020 4.139 4.120 -0.002 0.000 0.300 234 V C 0.374 176.450 176.094 -0.029 0.000 1.034 234 V CA 0.721 63.002 62.300 -0.032 0.000 1.115 234 V CB 0.655 32.448 31.823 -0.051 0.000 0.934 234 V HN 0.910 nan 8.190 nan 0.000 0.485 235 E N 2.752 122.938 120.200 -0.023 0.000 2.633 235 E HA 0.247 4.596 4.350 -0.002 0.000 0.214 235 E C 0.164 176.756 176.600 -0.013 0.000 0.898 235 E CA -0.134 56.254 56.400 -0.019 0.000 1.422 235 E CB 1.112 30.803 29.700 -0.015 0.000 1.398 235 E HN 0.623 nan 8.360 nan 0.000 0.752 236 K N 1.159 121.553 120.400 -0.010 0.000 2.572 236 K HA 0.401 4.719 4.320 -0.002 0.000 0.263 236 K C -2.097 174.511 176.600 0.013 0.000 0.932 236 K CA -0.529 55.760 56.287 0.004 0.000 0.838 236 K CB 2.165 34.662 32.500 -0.006 0.000 1.366 236 K HN 0.003 nan 8.250 nan 0.000 0.425 237 I N 5.477 126.079 120.570 0.052 0.000 2.436 237 I HA 0.443 4.612 4.170 -0.002 0.000 0.289 237 I C -1.198 174.980 176.117 0.103 0.000 1.010 237 I CA -0.965 60.375 61.300 0.067 0.000 1.098 237 I CB 1.019 39.059 38.000 0.066 0.000 1.266 237 I HN 0.561 nan 8.210 nan 0.000 0.434 238 I N 7.194 127.795 120.570 0.052 0.000 2.354 238 I HA 0.358 4.527 4.170 -0.002 0.000 0.292 238 I C 0.447 176.594 176.117 0.049 0.000 0.989 238 I CA -0.261 61.055 61.300 0.026 0.000 1.188 238 I CB 1.896 39.892 38.000 -0.006 0.000 1.342 238 I HN 0.589 nan 8.210 nan 0.000 0.457 239 T N -0.293 114.298 114.554 0.063 0.000 2.804 239 T HA 0.264 4.612 4.350 -0.002 0.000 0.272 239 T C 0.701 175.423 174.700 0.036 0.000 0.986 239 T CA -0.418 61.728 62.100 0.076 0.000 0.999 239 T CB 1.492 70.456 68.868 0.159 0.000 1.307 239 T HN 0.529 nan 8.240 nan 0.000 0.586 240 D N 0.535 120.960 120.400 0.043 0.000 2.116 240 D HA -0.114 4.525 4.640 -0.002 0.000 0.193 240 D C 1.352 177.660 176.300 0.014 0.000 0.998 240 D CA 1.454 55.469 54.000 0.026 0.000 0.836 240 D CB 0.108 40.929 40.800 0.034 0.000 0.951 240 D HN 0.639 nan 8.370 nan 0.000 0.449 241 K N -0.906 119.507 120.400 0.021 0.000 2.706 241 K HA 0.264 4.582 4.320 -0.002 0.000 0.203 241 K C -0.115 176.457 176.600 -0.046 0.000 1.102 241 K CA -0.448 55.837 56.287 -0.004 0.000 1.058 241 K CB 0.510 33.017 32.500 0.012 0.000 0.779 241 K HN 0.003 nan 8.250 nan 0.000 0.483 242 N N 0.866 119.512 118.700 -0.089 0.000 3.355 242 N HA 0.203 4.941 4.740 -0.002 0.000 0.238 242 N C -1.679 173.599 175.510 -0.386 0.000 1.466 242 N CA -0.278 52.608 53.050 -0.274 0.000 0.882 242 N CB 1.772 40.019 38.487 -0.399 0.000 1.406 242 N HN 0.150 nan 8.380 nan 0.000 0.500 243 E N 0.706 120.545 120.200 -0.602 0.000 2.275 243 E HA 0.383 4.732 4.350 -0.002 0.000 0.270 243 E C -1.473 174.738 176.600 -0.647 0.000 0.882 243 E CA -0.409 55.720 56.400 -0.451 0.000 0.758 243 E CB 2.035 31.605 29.700 -0.217 0.000 1.195 243 E HN 0.362 nan 8.360 nan 0.000 0.419 244 Y N 0.740 121.020 120.300 -0.033 0.000 2.376 244 Y HA 0.261 4.810 4.550 -0.002 0.000 0.340 244 Y C -0.266 175.610 175.900 -0.041 0.000 0.965 244 Y CA -1.183 56.894 58.100 -0.038 0.000 1.078 244 Y CB 1.326 39.761 38.460 -0.043 0.000 1.193 244 Y HN 0.339 nan 8.280 nan 0.000 0.452 245 D N 3.295 123.747 120.400 0.087 0.000 2.317 245 D HA 0.413 5.052 4.640 -0.002 0.000 0.252 245 D C -0.462 175.858 176.300 0.034 0.000 1.174 245 D CA 0.214 54.235 54.000 0.036 0.000 0.866 245 D CB 1.163 41.970 40.800 0.012 0.000 1.127 245 D HN 0.400 nan 8.370 nan 0.000 0.467 246 V N -0.562 119.356 119.914 0.007 0.000 3.114 246 V HA 0.486 4.605 4.120 -0.002 0.000 0.308 246 V C -0.268 175.799 176.094 -0.045 0.000 1.168 246 V CA -0.821 61.462 62.300 -0.029 0.000 1.015 246 V CB 2.696 34.491 31.823 -0.047 0.000 1.050 246 V HN 0.225 nan 8.190 nan 0.000 0.433 247 D N 1.569 121.929 120.400 -0.068 0.000 2.398 247 D HA 0.321 4.960 4.640 -0.002 0.000 0.210 247 D C 0.078 176.325 176.300 -0.088 0.000 1.094 247 D CA 0.716 54.678 54.000 -0.064 0.000 0.839 247 D CB 1.436 42.203 40.800 -0.054 0.000 0.963 247 D HN 0.689 nan 8.370 nan 0.000 0.506 248 M N 0.742 120.265 119.600 -0.129 0.000 2.426 248 M HA 0.279 4.758 4.480 -0.002 0.000 0.289 248 M C -2.459 173.717 176.300 -0.207 0.000 1.168 248 M CA -0.488 54.714 55.300 -0.164 0.000 0.933 248 M CB 2.556 35.034 32.600 -0.203 0.000 1.750 248 M HN -0.381 nan 8.290 nan 0.000 0.494 249 V N 5.280 125.082 119.914 -0.187 0.000 2.577 249 V HA 0.596 4.715 4.120 -0.002 0.000 0.303 249 V C -0.784 175.183 176.094 -0.211 0.000 1.042 249 V CA -0.708 61.475 62.300 -0.196 0.000 0.872 249 V CB 2.016 33.746 31.823 -0.154 0.000 0.998 249 V HN 0.654 nan 8.190 nan 0.000 0.423 250 I N 5.608 126.054 120.570 -0.208 0.000 2.378 250 I HA 0.450 4.619 4.170 -0.002 0.000 0.291 250 I C -0.309 175.698 176.117 -0.183 0.000 0.992 250 I CA -0.494 60.711 61.300 -0.160 0.000 1.154 250 I CB 1.816 39.799 38.000 -0.028 0.000 1.315 250 I HN 0.412 nan 8.210 nan 0.000 0.448 251 L N 5.834 126.889 121.223 -0.281 0.000 2.255 251 L HA 0.529 4.867 4.340 -0.002 0.000 0.289 251 L C 0.520 177.282 176.870 -0.179 0.000 1.046 251 L CA -0.371 54.304 54.840 -0.275 0.000 0.816 251 L CB 1.285 43.062 42.059 -0.469 0.000 1.197 251 L HN 0.722 nan 8.230 nan 0.000 0.427 252 A N 3.447 126.180 122.820 -0.145 0.000 3.201 252 A HA 0.424 4.743 4.320 -0.002 0.000 0.312 252 A C 0.873 178.343 177.584 -0.191 0.000 1.011 252 A CA -0.366 51.576 52.037 -0.159 0.000 0.987 252 A CB 0.140 19.077 19.000 -0.105 0.000 1.060 252 A HN 0.590 nan 8.150 nan 0.000 0.505 253 V N -2.632 117.157 119.914 -0.209 0.000 2.825 253 V HA 0.613 4.731 4.120 -0.002 0.000 0.246 253 V C 0.966 176.933 176.094 -0.212 0.000 1.068 253 V CA 0.709 62.904 62.300 -0.175 0.000 1.088 253 V CB -0.710 31.040 31.823 -0.121 0.000 0.733 253 V HN 1.346 nan 8.190 nan 0.000 0.468 254 G N -0.762 107.805 108.800 -0.388 0.000 2.336 254 G HA2 0.430 4.389 3.960 -0.002 0.000 0.300 254 G HA3 0.430 4.389 3.960 -0.002 0.000 0.300 254 G C -1.573 172.974 174.900 -0.588 0.000 1.375 254 G CA -0.698 44.173 45.100 -0.382 0.000 0.885 254 G HN 0.176 nan 8.290 nan 0.000 0.599 255 F N -0.475 119.502 119.950 0.045 0.000 2.598 255 F HA 0.879 5.404 4.527 -0.002 0.000 0.327 255 F C 0.515 176.333 175.800 0.030 0.000 1.057 255 F CA -0.957 57.060 58.000 0.028 0.000 0.957 255 F CB 2.446 41.483 39.000 0.061 0.000 1.278 255 F HN 0.544 nan 8.300 nan 0.000 0.484 256 R N 1.521 122.146 120.500 0.208 0.000 2.561 256 R HA 0.528 4.867 4.340 -0.002 0.000 0.297 256 R C -3.115 173.221 176.300 0.059 0.000 0.969 256 R CA -1.986 54.156 56.100 0.070 0.000 0.879 256 R CB 2.059 32.371 30.300 0.021 0.000 1.178 256 R HN 0.230 nan 8.270 nan 0.000 0.445 257 P HA 0.000 nan 4.420 nan 0.000 0.265 257 P C -1.076 176.186 177.300 -0.063 0.000 1.193 257 P CA -0.059 63.020 63.100 -0.036 0.000 0.765 257 P CB 0.481 32.075 31.700 -0.177 0.000 0.823 258 N N 2.062 120.759 118.700 -0.004 0.000 2.719 258 N HA 0.098 4.836 4.740 -0.002 0.000 0.243 258 N C 0.425 175.865 175.510 -0.117 0.000 1.104 258 N CA 0.249 53.298 53.050 -0.002 0.000 0.981 258 N CB -0.027 38.523 38.487 0.106 0.000 1.290 258 N HN 0.410 nan 8.380 nan 0.000 0.513 259 T N -3.214 111.156 114.554 -0.307 0.000 3.200 259 T HA 0.017 4.366 4.350 -0.002 0.000 0.284 259 T C 1.412 175.925 174.700 -0.311 0.000 1.009 259 T CA -0.314 61.377 62.100 -0.681 0.000 0.907 259 T CB 0.224 68.269 68.868 -1.371 0.000 1.120 259 T HN 0.172 nan 8.240 nan 0.000 0.534 260 T N 1.603 116.088 114.554 -0.115 0.000 2.833 260 T HA 0.078 4.427 4.350 -0.002 0.000 0.269 260 T C 1.689 176.422 174.700 0.055 0.000 1.054 260 T CA 0.902 62.986 62.100 -0.027 0.000 1.135 260 T CB -0.706 68.163 68.868 0.001 0.000 0.869 260 T HN 0.498 nan 8.240 nan 0.000 0.466 261 L N 0.513 121.795 121.223 0.098 0.000 2.447 261 L HA 0.023 4.361 4.340 -0.002 0.000 0.225 261 L C 2.791 179.832 176.870 0.285 0.000 1.148 261 L CA 0.903 55.859 54.840 0.194 0.000 0.808 261 L CB -0.665 41.574 42.059 0.301 0.000 0.928 261 L HN 0.386 nan 8.230 nan 0.000 0.448 262 G N -0.695 108.245 108.800 0.233 0.000 2.448 262 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.219 262 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.219 262 G C 0.891 175.932 174.900 0.235 0.000 1.127 262 G CA 0.648 45.925 45.100 0.296 0.000 0.766 262 G HN 0.658 nan 8.290 nan 0.000 0.552 263 N N -0.898 117.908 118.700 0.178 0.000 2.708 263 N HA -0.270 4.469 4.740 -0.002 0.000 0.249 263 N C 1.441 177.003 175.510 0.085 0.000 1.097 263 N CA 0.648 53.783 53.050 0.142 0.000 0.710 263 N CB -1.102 37.517 38.487 0.222 0.000 1.032 263 N HN 0.922 nan 8.380 nan 0.000 0.551 264 G N -0.465 108.366 108.800 0.052 0.000 2.284 264 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.261 264 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.261 264 G C 0.854 175.748 174.900 -0.009 0.000 0.997 264 G CA 1.055 46.166 45.100 0.018 0.000 0.621 264 G HN 0.484 nan 8.290 nan 0.000 0.534 265 K N 0.107 120.480 120.400 -0.044 0.000 2.360 265 K HA 0.269 4.588 4.320 -0.002 0.000 0.201 265 K C 1.128 177.628 176.600 -0.167 0.000 1.046 265 K CA 0.723 56.921 56.287 -0.148 0.000 0.945 265 K CB 0.002 32.296 32.500 -0.344 0.000 0.750 265 K HN 0.627 nan 8.250 nan 0.000 0.464 266 I N 1.138 121.654 120.570 -0.089 0.000 2.441 266 I HA 0.116 4.285 4.170 -0.002 0.000 0.295 266 I C -0.542 175.607 176.117 0.054 0.000 0.994 266 I CA -1.186 60.103 61.300 -0.019 0.000 1.144 266 I CB 1.661 39.699 38.000 0.062 0.000 1.314 266 I HN -0.091 nan 8.210 nan 0.000 0.445 267 D N 6.534 126.965 120.400 0.050 0.000 2.455 267 D HA 0.303 4.942 4.640 -0.002 0.000 0.241 267 D C -0.315 176.050 176.300 0.108 0.000 1.138 267 D CA 0.490 54.529 54.000 0.064 0.000 0.877 267 D CB 0.802 41.638 40.800 0.060 0.000 1.187 267 D HN 0.238 nan 8.370 nan 0.000 0.451 268 L N 1.714 122.984 121.223 0.079 0.000 2.333 268 L HA 0.440 4.779 4.340 -0.002 0.000 0.269 268 L C 0.151 177.105 176.870 0.140 0.000 1.010 268 L CA -1.175 53.712 54.840 0.077 0.000 0.818 268 L CB 1.147 43.193 42.059 -0.021 0.000 1.306 268 L HN 0.205 nan 8.230 nan 0.000 0.430 269 F N 1.404 121.334 119.950 -0.034 0.000 2.399 269 F HA 0.236 4.762 4.527 -0.002 0.000 0.313 269 F C 1.710 177.473 175.800 -0.061 0.000 1.202 269 F CA -0.737 57.248 58.000 -0.025 0.000 1.192 269 F CB 0.832 39.825 39.000 -0.011 0.000 1.256 269 F HN 0.514 nan 8.300 nan 0.000 0.558 270 R N 1.185 121.343 120.500 -0.570 0.000 2.200 270 R HA -0.184 4.155 4.340 -0.002 0.000 0.234 270 R C 0.800 176.944 176.300 -0.261 0.000 1.127 270 R CA 1.759 57.619 56.100 -0.400 0.000 0.989 270 R CB -0.942 29.068 30.300 -0.483 0.000 0.869 270 R HN 0.657 nan 8.270 nan 0.000 0.459 271 N N 0.020 118.586 118.700 -0.222 0.000 2.322 271 N HA 0.066 4.805 4.740 -0.002 0.000 0.194 271 N C 0.929 176.335 175.510 -0.174 0.000 1.126 271 N CA 0.664 53.612 53.050 -0.170 0.000 0.845 271 N CB 0.872 39.249 38.487 -0.183 0.000 0.976 271 N HN 0.468 nan 8.380 nan 0.000 0.475 272 G N -0.869 107.847 108.800 -0.140 0.000 2.194 272 G HA2 -0.196 3.762 3.960 -0.002 0.000 0.236 272 G HA3 -0.196 3.762 3.960 -0.002 0.000 0.236 272 G C 0.264 175.014 174.900 -0.251 0.000 0.987 272 G CA 0.093 45.084 45.100 -0.182 0.000 0.635 272 G HN 0.788 nan 8.290 nan 0.000 0.520 273 A N 0.126 122.845 122.820 -0.169 0.000 2.445 273 A HA 0.619 4.937 4.320 -0.002 0.000 0.242 273 A C 0.263 177.809 177.584 -0.063 0.000 1.075 273 A CA -0.087 51.867 52.037 -0.138 0.000 0.777 273 A CB 0.054 19.050 19.000 -0.007 0.000 1.013 273 A HN 0.685 nan 8.150 nan 0.000 0.493 274 F N 0.999 120.972 119.950 0.039 0.000 2.543 274 F HA 0.184 4.709 4.527 -0.002 0.000 0.375 274 F C 0.634 176.464 175.800 0.051 0.000 1.075 274 F CA -0.006 58.007 58.000 0.021 0.000 1.225 274 F CB 0.572 39.577 39.000 0.008 0.000 1.099 274 F HN 0.461 nan 8.300 nan 0.000 0.561 275 L N 6.995 128.362 121.223 0.241 0.000 2.315 275 L HA 0.464 4.803 4.340 -0.002 0.000 0.283 275 L C -0.401 176.541 176.870 0.120 0.000 1.089 275 L CA -0.265 54.666 54.840 0.151 0.000 0.833 275 L CB 0.311 42.464 42.059 0.156 0.000 1.170 275 L HN 0.386 nan 8.230 nan 0.000 0.442 276 V N 2.597 122.565 119.914 0.089 0.000 2.960 276 V HA 0.741 4.860 4.120 -0.002 0.000 0.315 276 V C -0.173 175.952 176.094 0.052 0.000 1.087 276 V CA -0.849 61.494 62.300 0.072 0.000 0.982 276 V CB 1.679 33.562 31.823 0.100 0.000 1.039 276 V HN 0.889 nan 8.190 nan 0.000 0.437 277 N N 1.804 120.527 118.700 0.038 0.000 2.443 277 N HA 0.295 5.034 4.740 -0.002 0.000 0.294 277 N C 0.419 175.948 175.510 0.032 0.000 1.289 277 N CA -0.430 52.636 53.050 0.026 0.000 0.966 277 N CB 0.078 38.569 38.487 0.007 0.000 1.122 277 N HN 0.688 nan 8.380 nan 0.000 0.569 278 K N -1.048 119.354 120.400 0.004 0.000 2.486 278 K HA 0.108 4.427 4.320 -0.002 0.000 0.194 278 K C 0.775 177.386 176.600 0.018 0.000 1.033 278 K CA 0.487 56.773 56.287 -0.002 0.000 1.004 278 K CB 0.014 32.481 32.500 -0.056 0.000 0.798 278 K HN 0.373 nan 8.250 nan 0.000 0.495 279 R N 0.275 120.805 120.500 0.050 0.000 2.393 279 R HA 0.084 4.423 4.340 -0.002 0.000 0.244 279 R C -0.165 176.251 176.300 0.194 0.000 0.920 279 R CA -0.008 56.150 56.100 0.098 0.000 1.076 279 R CB 0.576 30.948 30.300 0.121 0.000 1.119 279 R HN 0.045 nan 8.270 nan 0.000 0.524 280 Q N -0.078 119.812 119.800 0.150 0.000 2.489 280 Q HA -0.223 4.116 4.340 -0.002 0.000 0.259 280 Q C -0.578 175.562 176.000 0.233 0.000 0.934 280 Q CA 1.142 57.060 55.803 0.192 0.000 1.131 280 Q CB -1.739 27.119 28.738 0.200 0.000 1.472 280 Q HN 0.549 nan 8.270 nan 0.000 0.560 281 E N 1.045 121.298 120.200 0.089 0.000 2.249 281 E HA 0.332 4.681 4.350 -0.002 0.000 0.280 281 E C 0.573 177.098 176.600 -0.125 0.000 1.016 281 E CA 0.372 56.642 56.400 -0.218 0.000 0.830 281 E CB 0.852 30.336 29.700 -0.359 0.000 1.081 281 E HN 0.269 nan 8.360 nan 0.000 0.395 282 T N 0.462 114.922 114.554 -0.157 0.000 2.729 282 T HA 0.031 4.379 4.350 -0.002 0.000 0.298 282 T C 1.351 176.003 174.700 -0.079 0.000 1.013 282 T CA 0.025 62.084 62.100 -0.069 0.000 0.957 282 T CB 0.945 69.768 68.868 -0.075 0.000 1.130 282 T HN 0.460 nan 8.240 nan 0.000 0.526 283 S N -0.782 114.893 115.700 -0.041 0.000 2.547 283 S HA 0.100 4.569 4.470 -0.002 0.000 0.235 283 S C 0.656 175.215 174.600 -0.068 0.000 0.980 283 S CA -0.023 58.152 58.200 -0.042 0.000 0.941 283 S CB -0.819 62.370 63.200 -0.019 0.000 0.763 283 S HN 0.615 nan 8.310 nan 0.000 0.532 284 I N 2.792 123.305 120.570 -0.095 0.000 2.330 284 I HA 0.373 4.542 4.170 -0.002 0.000 0.289 284 I C -2.672 173.384 176.117 -0.100 0.000 1.001 284 I CA -2.845 58.402 61.300 -0.089 0.000 1.193 284 I CB 1.708 39.644 38.000 -0.106 0.000 1.345 284 I HN -0.081 nan 8.210 nan 0.000 0.461 285 P HA 0.058 nan 4.420 nan 0.000 0.265 285 P C 0.827 178.083 177.300 -0.073 0.000 1.193 285 P CA 0.673 63.717 63.100 -0.093 0.000 0.765 285 P CB 0.658 32.335 31.700 -0.038 0.000 0.823 286 G N 1.316 110.033 108.800 -0.139 0.000 2.225 286 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.254 286 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.254 286 G C 0.025 174.906 174.900 -0.030 0.000 0.988 286 G CA 0.207 45.303 45.100 -0.007 0.000 0.625 286 G HN 0.730 nan 8.290 nan 0.000 0.527 287 V N -1.779 118.020 119.914 -0.192 0.000 2.448 287 V HA 0.890 5.009 4.120 -0.002 0.000 0.295 287 V C -0.293 175.637 176.094 -0.275 0.000 1.025 287 V CA -1.852 60.369 62.300 -0.133 0.000 0.859 287 V CB 1.045 32.860 31.823 -0.014 0.000 0.988 287 V HN 0.332 nan 8.190 nan 0.000 0.431 288 Y N 2.935 123.195 120.300 -0.066 0.000 2.602 288 Y HA 0.927 5.476 4.550 -0.002 0.000 0.330 288 Y C 0.453 176.361 175.900 0.013 0.000 1.114 288 Y CA -0.476 57.612 58.100 -0.020 0.000 1.182 288 Y CB 2.292 40.740 38.460 -0.019 0.000 1.305 288 Y HN 1.060 nan 8.280 nan 0.000 0.502 289 A N 1.924 124.879 122.820 0.225 0.000 2.455 289 A HA 0.843 5.161 4.320 -0.002 0.000 0.300 289 A C -1.193 176.527 177.584 0.227 0.000 1.040 289 A CA -0.593 51.582 52.037 0.229 0.000 0.697 289 A CB 0.897 20.013 19.000 0.194 0.000 1.265 289 A HN 0.747 nan 8.150 nan 0.000 0.407 290 I N -0.873 119.832 120.570 0.225 0.000 3.174 290 I HA 0.943 5.112 4.170 -0.002 0.000 0.313 290 I C 0.576 176.795 176.117 0.169 0.000 1.155 290 I CA -0.387 61.013 61.300 0.166 0.000 0.977 290 I CB 1.865 39.938 38.000 0.122 0.000 1.248 290 I HN 1.860 nan 8.210 nan 0.000 0.453 291 G N 2.490 111.356 108.800 0.110 0.000 2.601 291 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.252 291 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.252 291 G C 0.003 174.960 174.900 0.094 0.000 1.294 291 G CA 0.655 45.806 45.100 0.086 0.000 0.912 291 G HN 0.868 nan 8.290 nan 0.000 0.574 292 D N -0.085 120.369 120.400 0.090 0.000 2.384 292 D HA -0.030 4.609 4.640 -0.002 0.000 0.222 292 D C 2.264 178.764 176.300 0.334 0.000 0.976 292 D CA 1.607 55.693 54.000 0.143 0.000 0.915 292 D CB -0.541 40.316 40.800 0.094 0.000 0.896 292 D HN 0.915 nan 8.370 nan 0.000 0.523 293 C N -1.361 118.111 119.300 0.285 0.000 2.791 293 C HA 0.775 5.234 4.460 -0.002 0.000 0.270 293 C C 0.967 176.150 174.990 0.320 0.000 1.257 293 C CA -0.450 58.732 59.018 0.274 0.000 1.699 293 C CB -0.917 27.018 27.740 0.325 0.000 1.904 293 C HN 0.113 nan 8.230 nan 0.000 0.603 294 A N 0.916 123.951 122.820 0.359 0.000 2.530 294 A HA 0.795 5.114 4.320 -0.002 0.000 0.288 294 A C 0.124 177.874 177.584 0.275 0.000 1.172 294 A CA 0.358 52.587 52.037 0.321 0.000 0.733 294 A CB 0.425 19.607 19.000 0.303 0.000 1.320 294 A HN 0.646 nan 8.150 nan 0.000 0.419 295 T N -1.251 113.390 114.554 0.144 0.000 2.810 295 T HA 0.714 5.063 4.350 -0.002 0.000 0.277 295 T C 0.044 174.729 174.700 -0.026 0.000 0.973 295 T CA -0.282 61.812 62.100 -0.011 0.000 0.949 295 T CB 0.807 69.501 68.868 -0.291 0.000 1.075 295 T HN 1.117 nan 8.240 nan 0.000 0.537 296 I N -0.515 120.004 120.570 -0.085 0.000 2.918 296 I HA 0.429 4.598 4.170 -0.002 0.000 0.301 296 I C -1.838 174.268 176.117 -0.018 0.000 1.312 296 I CA -1.436 59.846 61.300 -0.030 0.000 1.007 296 I CB 2.209 40.175 38.000 -0.058 0.000 1.281 296 I HN 0.836 nan 8.210 nan 0.000 0.440 297 Y N 5.223 125.488 120.300 -0.059 0.000 2.335 297 Y HA 0.282 4.830 4.550 -0.002 0.000 0.331 297 Y C -0.304 175.574 175.900 -0.036 0.000 1.094 297 Y CA 0.102 58.177 58.100 -0.042 0.000 1.253 297 Y CB 0.637 39.083 38.460 -0.022 0.000 1.203 297 Y HN 0.391 nan 8.280 nan 0.000 0.508 298 D N 5.142 125.154 120.400 -0.646 0.000 2.373 298 D HA 0.106 4.745 4.640 -0.002 0.000 0.227 298 D C 0.078 176.074 176.300 -0.506 0.000 1.091 298 D CA -0.125 53.623 54.000 -0.421 0.000 0.840 298 D CB 0.621 41.247 40.800 -0.289 0.000 1.060 298 D HN 0.685 nan 8.370 nan 0.000 0.502 299 N N 2.543 121.132 118.700 -0.186 0.000 2.459 299 N HA -0.084 4.655 4.740 -0.002 0.000 0.181 299 N C 1.342 176.821 175.510 -0.051 0.000 1.046 299 N CA 0.518 53.556 53.050 -0.021 0.000 0.904 299 N CB 0.242 38.778 38.487 0.081 0.000 0.964 299 N HN 0.515 nan 8.380 nan 0.000 0.444 300 A N 0.688 123.443 122.820 -0.108 0.000 1.854 300 A HA -0.090 4.229 4.320 -0.002 0.000 0.214 300 A C 2.354 179.839 177.584 -0.164 0.000 1.192 300 A CA 2.000 53.955 52.037 -0.136 0.000 0.611 300 A CB -0.907 17.997 19.000 -0.161 0.000 0.832 300 A HN 0.432 nan 8.150 nan 0.000 0.442 301 T N -4.301 110.184 114.554 -0.114 0.000 3.043 301 T HA 0.108 4.456 4.350 -0.002 0.000 0.263 301 T C 0.789 175.558 174.700 0.115 0.000 1.094 301 T CA 0.568 62.701 62.100 0.055 0.000 1.127 301 T CB -0.255 68.650 68.868 0.060 0.000 0.905 301 T HN 0.476 nan 8.240 nan 0.000 0.490 302 R N 1.315 121.774 120.500 -0.068 0.000 3.332 302 R HA -0.100 4.239 4.340 -0.002 0.000 0.263 302 R C -1.301 174.984 176.300 -0.024 0.000 1.053 302 R CA 0.725 56.811 56.100 -0.023 0.000 0.705 302 R CB -1.745 28.662 30.300 0.178 0.000 1.166 302 R HN 0.545 nan 8.270 nan 0.000 0.427 303 D N -1.699 118.531 120.400 -0.283 0.000 2.599 303 D HA 0.215 4.853 4.640 -0.002 0.000 0.252 303 D C -0.267 175.910 176.300 -0.205 0.000 1.232 303 D CA -0.464 53.497 54.000 -0.065 0.000 0.819 303 D CB 1.471 42.302 40.800 0.052 0.000 1.401 303 D HN -0.119 nan 8.370 nan 0.000 0.429 304 T N 1.351 115.923 114.554 0.030 0.000 2.926 304 T HA 0.312 4.661 4.350 -0.002 0.000 0.307 304 T C 0.278 174.904 174.700 -0.124 0.000 1.059 304 T CA 0.203 62.277 62.100 -0.044 0.000 1.122 304 T CB 0.366 69.219 68.868 -0.025 0.000 0.972 304 T HN 0.291 nan 8.240 nan 0.000 0.545 305 N N -0.033 118.512 118.700 -0.258 0.000 3.243 305 N HA 0.367 5.106 4.740 -0.002 0.000 0.280 305 N C -2.184 173.219 175.510 -0.179 0.000 1.545 305 N CA -0.763 52.207 53.050 -0.134 0.000 0.854 305 N CB 1.261 39.714 38.487 -0.057 0.000 1.612 305 N HN 0.600 nan 8.380 nan 0.000 0.577 306 Y N 0.922 121.175 120.300 -0.079 0.000 2.322 306 Y HA 0.637 5.186 4.550 -0.002 0.000 0.324 306 Y C -1.337 174.574 175.900 0.018 0.000 1.027 306 Y CA -0.590 57.489 58.100 -0.035 0.000 1.179 306 Y CB 0.582 39.103 38.460 0.102 0.000 1.136 306 Y HN 0.419 nan 8.280 nan 0.000 0.449 307 I N 6.310 126.592 120.570 -0.480 0.000 2.466 307 I HA 0.451 4.620 4.170 -0.002 0.000 0.279 307 I C -0.257 175.582 176.117 -0.463 0.000 1.033 307 I CA -0.938 60.149 61.300 -0.355 0.000 1.123 307 I CB 1.727 39.595 38.000 -0.221 0.000 1.237 307 I HN 0.816 nan 8.210 nan 0.000 0.460 308 A N 8.529 131.086 122.820 -0.438 0.000 2.805 308 A HA 0.643 4.961 4.320 -0.002 0.000 0.301 308 A C -0.333 177.170 177.584 -0.134 0.000 1.557 308 A CA 0.144 52.001 52.037 -0.300 0.000 1.254 308 A CB -0.325 18.599 19.000 -0.127 0.000 1.114 308 A HN 0.684 nan 8.150 nan 0.000 0.553 309 L N 0.920 122.042 121.223 -0.168 0.000 2.388 309 L HA 0.502 4.841 4.340 -0.002 0.000 0.264 309 L C 1.384 178.135 176.870 -0.198 0.000 0.998 309 L CA -0.737 54.011 54.840 -0.153 0.000 0.817 309 L CB 2.082 44.038 42.059 -0.172 0.000 1.338 309 L HN 0.554 nan 8.230 nan 0.000 0.414 310 A N 0.865 123.521 122.820 -0.273 0.000 1.972 310 A HA -0.159 4.159 4.320 -0.002 0.000 0.219 310 A C 2.229 179.604 177.584 -0.348 0.000 1.169 310 A CA 2.028 53.763 52.037 -0.502 0.000 0.635 310 A CB -0.558 17.926 19.000 -0.860 0.000 0.810 310 A HN 0.887 nan 8.150 nan 0.000 0.446 311 S N 0.852 116.408 115.700 -0.239 0.000 2.370 311 S HA -0.210 4.258 4.470 -0.002 0.000 0.226 311 S C 1.677 176.201 174.600 -0.126 0.000 1.033 311 S CA 1.464 59.566 58.200 -0.164 0.000 1.011 311 S CB -0.655 62.465 63.200 -0.133 0.000 0.852 311 S HN 0.594 nan 8.310 nan 0.000 0.457 312 N N 2.514 121.137 118.700 -0.129 0.000 2.270 312 N HA 0.162 4.901 4.740 -0.002 0.000 0.181 312 N C 1.987 177.456 175.510 -0.069 0.000 1.016 312 N CA 1.257 54.249 53.050 -0.096 0.000 0.870 312 N CB -0.923 37.492 38.487 -0.119 0.000 0.979 312 N HN 0.597 nan 8.380 nan 0.000 0.431 313 A N 0.906 123.675 122.820 -0.084 0.000 1.883 313 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 313 A C 2.498 180.082 177.584 0.001 0.000 1.186 313 A CA 1.436 53.457 52.037 -0.027 0.000 0.624 313 A CB -0.822 18.164 19.000 -0.024 0.000 0.822 313 A HN 0.097 nan 8.150 nan 0.000 0.444 314 V N -0.143 119.751 119.914 -0.033 0.000 2.307 314 V HA -0.257 3.862 4.120 -0.002 0.000 0.245 314 V C 2.661 178.757 176.094 0.003 0.000 1.045 314 V CA 2.300 64.593 62.300 -0.012 0.000 1.024 314 V CB -0.791 31.003 31.823 -0.048 0.000 0.651 314 V HN 0.535 nan 8.190 nan 0.000 0.449 315 R N 0.387 120.882 120.500 -0.009 0.000 2.092 315 R HA -0.117 4.222 4.340 -0.002 0.000 0.231 315 R C 2.423 178.734 176.300 0.019 0.000 1.119 315 R CA 1.829 57.935 56.100 0.010 0.000 0.970 315 R CB -0.719 29.578 30.300 -0.004 0.000 0.864 315 R HN 0.745 nan 8.270 nan 0.000 0.440 316 T N -2.272 112.290 114.554 0.014 0.000 2.951 316 T HA -0.025 4.323 4.350 -0.002 0.000 0.268 316 T C 2.086 176.808 174.700 0.035 0.000 1.073 316 T CA 1.057 63.174 62.100 0.028 0.000 1.134 316 T CB -0.331 68.559 68.868 0.037 0.000 0.884 316 T HN 0.316 nan 8.240 nan 0.000 0.479 317 G N 1.476 110.298 108.800 0.036 0.000 2.408 317 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.217 317 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.217 317 G C 1.516 176.426 174.900 0.017 0.000 1.150 317 G CA 0.598 45.717 45.100 0.032 0.000 0.776 317 G HN 0.556 nan 8.290 nan 0.000 0.542 318 I N 0.342 120.937 120.570 0.043 0.000 2.252 318 I HA -0.135 4.034 4.170 -0.002 0.000 0.245 318 I C 2.748 178.932 176.117 0.112 0.000 1.102 318 I CA 0.440 61.792 61.300 0.087 0.000 1.385 318 I CB -0.212 37.875 38.000 0.145 0.000 1.064 318 I HN 0.016 nan 8.210 nan 0.000 0.414 319 V N 1.101 121.048 119.914 0.055 0.000 2.343 319 V HA -0.293 3.826 4.120 -0.002 0.000 0.247 319 V C 2.719 178.804 176.094 -0.016 0.000 1.051 319 V CA 2.044 64.352 62.300 0.012 0.000 1.036 319 V CB -0.988 30.826 31.823 -0.014 0.000 0.654 319 V HN 0.491 nan 8.190 nan 0.000 0.451 320 A N -0.079 122.711 122.820 -0.050 0.000 1.902 320 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 320 A C 2.449 179.842 177.584 -0.318 0.000 1.181 320 A CA 2.023 53.940 52.037 -0.199 0.000 0.623 320 A CB -0.818 18.108 19.000 -0.123 0.000 0.818 320 A HN 0.565 nan 8.150 nan 0.000 0.443 321 A N -0.630 122.078 122.820 -0.186 0.000 1.859 321 A HA -0.268 4.050 4.320 -0.002 0.000 0.217 321 A C 2.099 179.536 177.584 -0.245 0.000 1.198 321 A CA 1.823 53.731 52.037 -0.214 0.000 0.629 321 A CB -1.116 17.776 19.000 -0.179 0.000 0.830 321 A HN 0.676 nan 8.150 nan 0.000 0.446 322 H N -0.111 118.930 119.070 -0.049 0.000 2.353 322 H HA -0.089 4.466 4.556 -0.002 0.000 0.300 322 H C 2.046 177.277 175.328 -0.162 0.000 1.090 322 H CA 1.611 57.646 56.048 -0.021 0.000 1.327 322 H CB -0.281 29.514 29.762 0.055 0.000 1.383 322 H HN 0.510 nan 8.280 nan 0.000 0.508 323 N N 0.771 119.429 118.700 -0.069 0.000 2.120 323 N HA -0.095 4.644 4.740 -0.002 0.000 0.188 323 N C 2.070 177.471 175.510 -0.182 0.000 1.024 323 N CA 1.052 54.051 53.050 -0.085 0.000 0.852 323 N CB -0.204 38.287 38.487 0.008 0.000 1.003 323 N HN 0.275 nan 8.380 nan 0.000 0.424 324 A N 0.332 122.865 122.820 -0.478 0.000 2.070 324 A HA -0.092 4.227 4.320 -0.002 0.000 0.220 324 A C 2.120 179.572 177.584 -0.221 0.000 1.159 324 A CA 0.806 52.611 52.037 -0.386 0.000 0.656 324 A CB -0.460 18.225 19.000 -0.525 0.000 0.800 324 A HN 0.422 nan 8.150 nan 0.000 0.453 325 C N -0.951 118.146 119.300 -0.339 0.000 2.625 325 C HA 0.487 4.946 4.460 -0.002 0.000 0.285 325 C C 1.897 176.635 174.990 -0.418 0.000 1.279 325 C CA 0.137 58.855 59.018 -0.500 0.000 1.698 325 C CB -1.238 25.843 27.740 -1.098 0.000 1.821 325 C HN 1.013 nan 8.230 nan 0.000 0.600 326 G N 0.827 109.513 108.800 -0.190 0.000 2.176 326 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.253 326 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.253 326 G C 0.098 174.981 174.900 -0.028 0.000 0.979 326 G CA 0.429 45.485 45.100 -0.072 0.000 0.641 326 G HN 0.467 nan 8.290 nan 0.000 0.530 327 T N 1.086 115.624 114.554 -0.027 0.000 2.743 327 T HA 0.456 4.805 4.350 -0.002 0.000 0.292 327 T C -0.269 174.462 174.700 0.053 0.000 0.972 327 T CA -0.034 62.113 62.100 0.079 0.000 0.967 327 T CB 1.572 70.589 68.868 0.248 0.000 0.926 327 T HN 0.312 nan 8.240 nan 0.000 0.459 328 D N 3.234 123.656 120.400 0.036 0.000 2.363 328 D HA 0.252 4.891 4.640 -0.002 0.000 0.263 328 D C -0.729 175.556 176.300 -0.025 0.000 1.258 328 D CA -0.194 53.815 54.000 0.016 0.000 0.907 328 D CB 0.187 40.997 40.800 0.016 0.000 1.107 328 D HN 0.186 nan 8.370 nan 0.000 0.495 329 L N 3.675 124.866 121.223 -0.054 0.000 2.404 329 L HA 0.438 4.777 4.340 -0.002 0.000 0.272 329 L C -1.070 175.727 176.870 -0.121 0.000 0.980 329 L CA -0.676 54.068 54.840 -0.161 0.000 0.836 329 L CB 1.853 43.733 42.059 -0.299 0.000 1.238 329 L HN 0.371 nan 8.230 nan 0.000 0.408 330 E N 3.059 123.190 120.200 -0.115 0.000 2.156 330 E HA 0.619 4.968 4.350 -0.002 0.000 0.279 330 E C 0.219 176.763 176.600 -0.094 0.000 0.965 330 E CA -0.520 55.833 56.400 -0.079 0.000 0.789 330 E CB 1.173 30.837 29.700 -0.059 0.000 1.098 330 E HN 0.869 nan 8.360 nan 0.000 0.397 331 G N 3.114 111.874 108.800 -0.067 0.000 2.699 331 G HA2 0.188 4.147 3.960 -0.002 0.000 0.246 331 G HA3 0.188 4.147 3.960 -0.002 0.000 0.246 331 G C 0.708 175.585 174.900 -0.039 0.000 1.219 331 G CA -0.177 44.892 45.100 -0.051 0.000 0.866 331 G HN 0.751 nan 8.290 nan 0.000 0.572 332 I N -2.207 118.356 120.570 -0.011 0.000 4.147 332 I HA 0.543 4.711 4.170 -0.002 0.000 0.329 332 I C 0.807 176.964 176.117 0.066 0.000 1.424 332 I CA 0.089 61.392 61.300 0.005 0.000 1.127 332 I CB -0.174 37.831 38.000 0.008 0.000 1.128 332 I HN 1.026 nan 8.210 nan 0.000 0.417 333 G N 1.870 110.729 108.800 0.098 0.000 2.781 333 G HA2 0.011 3.970 3.960 -0.002 0.000 0.683 333 G HA3 0.011 3.970 3.960 -0.002 0.000 0.683 333 G C -0.614 174.333 174.900 0.079 0.000 1.390 333 G CA -0.338 44.870 45.100 0.181 0.000 0.850 333 G HN 1.016 nan 8.290 nan 0.000 0.557 334 V N -3.339 116.596 119.914 0.034 0.000 3.158 334 V HA 0.923 5.042 4.120 -0.002 0.000 0.311 334 V C 0.469 176.532 176.094 -0.052 0.000 1.181 334 V CA -0.408 61.881 62.300 -0.019 0.000 1.054 334 V CB 1.931 33.724 31.823 -0.051 0.000 1.085 334 V HN 0.863 nan 8.190 nan 0.000 0.446 335 Q N 0.718 120.479 119.800 -0.065 0.000 2.171 335 Q HA 0.467 4.806 4.340 -0.002 0.000 0.218 335 Q C 1.246 177.166 176.000 -0.134 0.000 0.822 335 Q CA 0.717 56.468 55.803 -0.086 0.000 0.987 335 Q CB 0.916 29.623 28.738 -0.050 0.000 1.144 335 Q HN 1.777 nan 8.270 nan 0.000 0.494 336 G N 0.551 109.261 108.800 -0.151 0.000 2.198 336 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.260 336 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.260 336 G C -0.048 174.711 174.900 -0.236 0.000 1.025 336 G CA 0.369 45.340 45.100 -0.215 0.000 0.769 336 G HN 0.256 nan 8.290 nan 0.000 0.507 337 S N 0.059 115.665 115.700 -0.156 0.000 2.552 337 S HA 0.427 4.896 4.470 -0.002 0.000 0.289 337 S C 0.504 175.013 174.600 -0.153 0.000 1.304 337 S CA 0.701 58.827 58.200 -0.123 0.000 1.063 337 S CB 0.790 63.972 63.200 -0.030 0.000 0.848 337 S HN 1.320 nan 8.310 nan 0.000 0.499 338 N N -0.109 118.503 118.700 -0.148 0.000 2.823 338 N HA 0.723 5.462 4.740 -0.002 0.000 0.251 338 N C -0.822 174.665 175.510 -0.038 0.000 1.392 338 N CA -1.024 51.941 53.050 -0.142 0.000 0.864 338 N CB 1.052 39.390 38.487 -0.248 0.000 1.481 338 N HN 0.646 nan 8.380 nan 0.000 0.508 339 G N -0.549 108.243 108.800 -0.012 0.000 2.672 339 G HA2 0.762 4.721 3.960 -0.002 0.000 0.292 339 G HA3 0.762 4.721 3.960 -0.002 0.000 0.292 339 G C -1.710 173.232 174.900 0.071 0.000 1.375 339 G CA -0.814 44.322 45.100 0.059 0.000 0.890 339 G HN 0.749 nan 8.290 nan 0.000 0.476 340 I N -0.248 120.377 120.570 0.091 0.000 2.775 340 I HA 0.665 4.833 4.170 -0.002 0.000 0.295 340 I C -1.251 174.893 176.117 0.046 0.000 1.287 340 I CA -0.711 60.630 61.300 0.069 0.000 1.029 340 I CB 2.373 40.422 38.000 0.082 0.000 1.282 340 I HN 0.559 nan 8.210 nan 0.000 0.426 341 S N 7.770 123.492 115.700 0.036 0.000 2.776 341 S HA 0.669 5.138 4.470 -0.002 0.000 0.284 341 S C -1.369 173.189 174.600 -0.070 0.000 1.160 341 S CA -0.563 57.663 58.200 0.044 0.000 1.051 341 S CB 0.742 64.046 63.200 0.174 0.000 1.037 341 S HN 0.375 nan 8.310 nan 0.000 0.485 342 I N 5.359 125.837 120.570 -0.153 0.000 2.468 342 I HA 0.320 4.489 4.170 -0.002 0.000 0.284 342 I C -0.627 175.339 176.117 -0.252 0.000 1.038 342 I CA -0.443 60.689 61.300 -0.281 0.000 1.083 342 I CB 0.509 38.368 38.000 -0.235 0.000 1.223 342 I HN 0.919 nan 8.210 nan 0.000 0.443 343 Y N 4.885 125.054 120.300 -0.218 0.000 3.168 343 Y HA -0.239 4.310 4.550 -0.002 0.000 0.207 343 Y C 1.581 177.360 175.900 -0.202 0.000 1.280 343 Y CA 0.764 58.699 58.100 -0.276 0.000 1.235 343 Y CB -1.518 36.540 38.460 -0.670 0.000 1.370 343 Y HN 0.971 nan 8.280 nan 0.000 0.537 344 G N -0.633 108.105 108.800 -0.104 0.000 2.184 344 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.264 344 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.264 344 G C -0.154 174.392 174.900 -0.590 0.000 0.975 344 G CA 0.040 44.989 45.100 -0.251 0.000 0.642 344 G HN 0.550 nan 8.290 nan 0.000 0.536 345 L N 2.494 123.432 121.223 -0.475 0.000 2.265 345 L HA 0.532 4.871 4.340 -0.002 0.000 0.289 345 L C -0.569 176.019 176.870 -0.470 0.000 1.033 345 L CA -0.548 54.049 54.840 -0.404 0.000 0.814 345 L CB 0.391 42.347 42.059 -0.171 0.000 1.203 345 L HN 0.210 nan 8.230 nan 0.000 0.423 346 H N 6.783 125.814 119.070 -0.065 0.000 2.476 346 H HA 0.549 5.104 4.556 -0.002 0.000 0.328 346 H C -0.444 174.844 175.328 -0.067 0.000 1.073 346 H CA -0.533 55.475 56.048 -0.066 0.000 1.229 346 H CB 1.902 31.625 29.762 -0.066 0.000 1.432 346 H HN 0.583 nan 8.280 nan 0.000 0.477 347 M N 2.615 122.236 119.600 0.035 0.000 2.501 347 M HA 0.494 4.973 4.480 -0.002 0.000 0.293 347 M C -0.630 175.754 176.300 0.141 0.000 1.192 347 M CA -1.240 54.062 55.300 0.003 0.000 0.886 347 M CB 3.174 35.595 32.600 -0.298 0.000 1.710 347 M HN 0.344 nan 8.290 nan 0.000 0.457 348 V N -0.675 119.377 119.914 0.230 0.000 3.049 348 V HA 1.002 5.121 4.120 -0.002 0.000 0.309 348 V C -0.707 175.486 176.094 0.164 0.000 1.148 348 V CA -0.671 61.744 62.300 0.192 0.000 0.990 348 V CB 1.682 33.539 31.823 0.056 0.000 1.039 348 V HN 1.047 nan 8.190 nan 0.000 0.430 349 S N 0.660 116.342 115.700 -0.030 0.000 2.565 349 S HA 0.884 5.353 4.470 -0.002 0.000 0.269 349 S C -0.794 173.678 174.600 -0.212 0.000 1.153 349 S CA -0.120 57.947 58.200 -0.223 0.000 0.835 349 S CB 2.064 64.890 63.200 -0.624 0.000 1.122 349 S HN 1.887 nan 8.310 nan 0.000 0.462 350 T N 0.171 114.606 114.554 -0.198 0.000 2.932 350 T HA 0.698 5.046 4.350 -0.002 0.000 0.318 350 T C 0.499 175.105 174.700 -0.157 0.000 1.265 350 T CA 1.109 63.119 62.100 -0.151 0.000 1.036 350 T CB 0.614 69.456 68.868 -0.043 0.000 1.209 350 T HN 2.597 nan 8.240 nan 0.000 0.484 351 G N 2.373 111.078 108.800 -0.158 0.000 2.539 351 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.256 351 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.256 351 G C -0.936 173.851 174.900 -0.189 0.000 1.233 351 G CA -0.055 44.952 45.100 -0.155 0.000 0.936 351 G HN 0.972 nan 8.290 nan 0.000 0.571 352 L N 1.688 122.799 121.223 -0.187 0.000 2.289 352 L HA 0.552 4.891 4.340 -0.002 0.000 0.285 352 L C 1.469 178.249 176.870 -0.151 0.000 1.049 352 L CA -0.257 54.475 54.840 -0.179 0.000 0.804 352 L CB 1.664 43.582 42.059 -0.235 0.000 1.195 352 L HN 1.003 nan 8.230 nan 0.000 0.428 353 T N -0.767 113.715 114.554 -0.120 0.000 2.813 353 T HA 0.122 4.471 4.350 -0.002 0.000 0.297 353 T C 0.989 175.649 174.700 -0.067 0.000 1.036 353 T CA -0.670 61.376 62.100 -0.090 0.000 1.044 353 T CB 1.128 69.964 68.868 -0.053 0.000 0.993 353 T HN 0.461 nan 8.240 nan 0.000 0.535 354 L N 1.068 122.262 121.223 -0.049 0.000 2.012 354 L HA -0.075 4.264 4.340 -0.002 0.000 0.210 354 L C 2.666 179.525 176.870 -0.018 0.000 1.073 354 L CA 1.793 56.606 54.840 -0.044 0.000 0.748 354 L CB -1.037 41.000 42.059 -0.036 0.000 0.891 354 L HN 0.789 nan 8.230 nan 0.000 0.431 355 E N 0.038 120.235 120.200 -0.004 0.000 2.049 355 E HA -0.336 4.012 4.350 -0.002 0.000 0.198 355 E C 2.168 178.782 176.600 0.023 0.000 1.007 355 E CA 1.834 58.241 56.400 0.012 0.000 0.809 355 E CB -0.605 29.106 29.700 0.018 0.000 0.749 355 E HN 0.574 nan 8.360 nan 0.000 0.450 356 K N 0.910 121.322 120.400 0.019 0.000 2.147 356 K HA -0.065 4.254 4.320 -0.002 0.000 0.205 356 K C 2.189 178.826 176.600 0.062 0.000 1.049 356 K CA 1.016 57.325 56.287 0.036 0.000 0.936 356 K CB -0.069 32.446 32.500 0.024 0.000 0.722 356 K HN 0.111 nan 8.250 nan 0.000 0.446 357 A N 1.633 124.470 122.820 0.028 0.000 1.858 357 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 357 A C 1.913 179.621 177.584 0.206 0.000 1.190 357 A CA 1.676 53.756 52.037 0.072 0.000 0.617 357 A CB -0.371 18.587 19.000 -0.070 0.000 0.827 357 A HN 0.280 nan 8.150 nan 0.000 0.443 358 K N -0.907 119.554 120.400 0.101 0.000 2.057 358 K HA -0.146 4.172 4.320 -0.002 0.000 0.207 358 K C 2.353 178.999 176.600 0.076 0.000 1.049 358 K CA 1.433 57.769 56.287 0.083 0.000 0.931 358 K CB -0.204 32.318 32.500 0.037 0.000 0.714 358 K HN 0.423 nan 8.250 nan 0.000 0.440 359 R N 1.099 121.640 120.500 0.068 0.000 2.159 359 R HA -0.091 4.247 4.340 -0.002 0.000 0.237 359 R C 1.397 177.734 176.300 0.061 0.000 1.131 359 R CA 1.043 57.175 56.100 0.053 0.000 0.982 359 R CB -0.029 30.300 30.300 0.049 0.000 0.868 359 R HN 0.167 nan 8.270 nan 0.000 0.453 360 L N -0.314 120.977 121.223 0.114 0.000 2.685 360 L HA 0.255 4.594 4.340 -0.002 0.000 0.233 360 L C 0.828 177.683 176.870 -0.026 0.000 1.173 360 L CA 0.333 55.235 54.840 0.103 0.000 0.961 360 L CB 0.739 42.944 42.059 0.242 0.000 1.217 360 L HN 0.491 nan 8.230 nan 0.000 0.478 361 G N -0.207 108.578 108.800 -0.025 0.000 2.136 361 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.242 361 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.242 361 G C 0.003 174.777 174.900 -0.210 0.000 0.989 361 G CA -0.343 44.681 45.100 -0.128 0.000 0.682 361 G HN 0.212 nan 8.290 nan 0.000 0.522 362 F N 0.557 120.499 119.950 -0.012 0.000 2.394 362 F HA 0.463 4.989 4.527 -0.002 0.000 0.340 362 F C 0.829 176.612 175.800 -0.028 0.000 1.105 362 F CA -0.652 57.338 58.000 -0.017 0.000 1.124 362 F CB 1.330 40.317 39.000 -0.021 0.000 1.145 362 F HN -0.006 nan 8.300 nan 0.000 0.505 363 D N 3.161 123.648 120.400 0.145 0.000 2.688 363 D HA 0.288 4.926 4.640 -0.002 0.000 0.228 363 D C -0.179 176.141 176.300 0.034 0.000 1.116 363 D CA 0.015 54.053 54.000 0.064 0.000 1.023 363 D CB -0.270 40.555 40.800 0.042 0.000 1.100 363 D HN 0.510 nan 8.370 nan 0.000 0.487 364 A N 1.080 123.913 122.820 0.021 0.000 2.286 364 A HA 0.809 5.128 4.320 -0.002 0.000 0.286 364 A C -0.089 177.371 177.584 -0.206 0.000 1.097 364 A CA -0.214 51.762 52.037 -0.101 0.000 0.821 364 A CB 1.068 20.024 19.000 -0.073 0.000 1.076 364 A HN 0.501 nan 8.150 nan 0.000 0.490 365 A N -0.195 122.365 122.820 -0.435 0.000 2.566 365 A HA 0.726 5.045 4.320 -0.002 0.000 0.292 365 A C -1.113 176.187 177.584 -0.473 0.000 1.112 365 A CA -0.335 51.428 52.037 -0.457 0.000 0.707 365 A CB 1.282 19.936 19.000 -0.577 0.000 1.302 365 A HN 2.033 nan 8.150 nan 0.000 0.409 366 V N 0.028 119.837 119.914 -0.175 0.000 2.735 366 V HA 0.838 4.957 4.120 -0.002 0.000 0.310 366 V C -0.516 175.682 176.094 0.173 0.000 1.061 366 V CA 0.168 62.473 62.300 0.009 0.000 0.913 366 V CB 2.121 33.947 31.823 0.005 0.000 1.005 366 V HN 1.275 nan 8.190 nan 0.000 0.428 367 T N 5.528 120.246 114.554 0.274 0.000 2.809 367 T HA 0.636 4.985 4.350 -0.002 0.000 0.284 367 T C -0.754 174.046 174.700 0.166 0.000 0.992 367 T CA -0.374 61.869 62.100 0.238 0.000 0.957 367 T CB 0.871 69.883 68.868 0.240 0.000 0.942 367 T HN 0.981 nan 8.240 nan 0.000 0.439 368 E N 3.725 124.016 120.200 0.152 0.000 2.410 368 E HA 0.675 5.024 4.350 -0.002 0.000 0.269 368 E C -1.775 174.965 176.600 0.233 0.000 0.937 368 E CA -1.077 55.411 56.400 0.146 0.000 0.793 368 E CB 2.129 31.877 29.700 0.079 0.000 1.314 368 E HN 0.532 nan 8.360 nan 0.000 0.447 369 Y N -0.363 119.956 120.300 0.033 0.000 2.558 369 Y HA 0.349 4.898 4.550 -0.002 0.000 0.333 369 Y C -1.573 174.327 175.900 0.000 0.000 1.125 369 Y CA -0.332 57.791 58.100 0.038 0.000 1.039 369 Y CB 2.815 41.326 38.460 0.085 0.000 1.331 369 Y HN 0.648 nan 8.280 nan 0.000 0.456 370 T N 4.618 118.988 114.554 -0.307 0.000 2.881 370 T HA 0.485 4.834 4.350 -0.002 0.000 0.291 370 T C -1.870 172.706 174.700 -0.208 0.000 0.990 370 T CA -0.526 61.463 62.100 -0.185 0.000 0.976 370 T CB 1.207 69.977 68.868 -0.165 0.000 0.970 370 T HN 0.559 nan 8.240 nan 0.000 0.438 371 D N 1.470 121.862 120.400 -0.012 0.000 2.622 371 D HA 0.259 4.897 4.640 -0.002 0.000 0.255 371 D C -0.939 175.396 176.300 0.058 0.000 1.246 371 D CA -0.608 53.436 54.000 0.073 0.000 0.795 371 D CB 1.419 42.424 40.800 0.342 0.000 1.369 371 D HN 0.217 nan 8.370 nan 0.000 0.425 372 N N 1.257 119.968 118.700 0.019 0.000 2.518 372 N HA 0.010 4.749 4.740 -0.002 0.000 0.266 372 N C 0.752 176.221 175.510 -0.069 0.000 1.196 372 N CA 0.061 53.069 53.050 -0.070 0.000 0.947 372 N CB 1.335 39.768 38.487 -0.091 0.000 1.098 372 N HN 0.453 nan 8.380 nan 0.000 0.450 373 Q N 2.334 121.960 119.800 -0.290 0.000 2.096 373 Q HA -0.092 4.247 4.340 -0.002 0.000 0.204 373 Q C -0.366 175.523 176.000 -0.186 0.000 0.982 373 Q CA 1.798 57.445 55.803 -0.260 0.000 0.850 373 Q CB 0.283 28.483 28.738 -0.897 0.000 0.901 373 Q HN 0.500 nan 8.270 nan 0.000 0.422 374 K N -0.158 120.103 120.400 -0.232 0.000 2.306 374 K HA 0.493 4.811 4.320 -0.002 0.000 0.236 374 K C -2.620 173.842 176.600 -0.230 0.000 1.013 374 K CA -2.504 53.673 56.287 -0.183 0.000 0.857 374 K CB 1.251 33.640 32.500 -0.184 0.000 1.214 374 K HN -0.158 nan 8.250 nan 0.000 0.449 375 P HA -0.064 nan 4.420 nan 0.000 0.266 375 P C 0.127 177.091 177.300 -0.559 0.000 1.195 375 P CA 0.235 62.986 63.100 -0.582 0.000 0.768 375 P CB 0.447 31.387 31.700 -1.268 0.000 0.838 376 E N 2.367 122.369 120.200 -0.330 0.000 2.219 376 E HA -0.200 4.148 4.350 -0.002 0.000 0.198 376 E C 1.458 178.002 176.600 -0.095 0.000 0.998 376 E CA 1.500 57.807 56.400 -0.153 0.000 0.818 376 E CB -0.669 29.004 29.700 -0.045 0.000 0.741 376 E HN 0.638 nan 8.360 nan 0.000 0.477 377 F N 0.413 120.373 119.950 0.016 0.000 2.699 377 F HA 0.111 4.637 4.527 -0.002 0.000 0.298 377 F C 0.899 176.701 175.800 0.003 0.000 1.154 377 F CA -0.445 57.561 58.000 0.010 0.000 1.457 377 F CB -0.304 38.709 39.000 0.022 0.000 1.106 377 F HN -0.242 nan 8.300 nan 0.000 0.585 378 I N 2.829 123.385 120.570 -0.024 0.000 2.505 378 I HA 0.008 4.177 4.170 -0.002 0.000 0.287 378 I C 1.237 177.354 176.117 -0.000 0.000 1.104 378 I CA -0.045 61.282 61.300 0.044 0.000 1.387 378 I CB 0.445 38.408 38.000 -0.062 0.000 1.404 378 I HN 0.274 nan 8.210 nan 0.000 0.528 379 E N 5.300 125.484 120.200 -0.027 0.000 2.208 379 E HA -0.065 4.284 4.350 -0.002 0.000 0.193 379 E C 0.096 176.392 176.600 -0.507 0.000 0.988 379 E CA 1.114 57.357 56.400 -0.263 0.000 0.828 379 E CB 0.210 29.717 29.700 -0.322 0.000 0.763 379 E HN 0.545 nan 8.360 nan 0.000 0.478 380 H N -1.889 117.234 119.070 0.089 0.000 2.961 380 H HA 0.330 4.884 4.556 -0.002 0.000 0.371 380 H C 0.759 176.147 175.328 0.100 0.000 1.190 380 H CA 0.035 56.138 56.048 0.092 0.000 1.138 380 H CB 1.950 31.770 29.762 0.097 0.000 1.816 380 H HN 0.117 nan 8.280 nan 0.000 0.551 381 G N 1.801 110.757 108.800 0.261 0.000 2.143 381 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.249 381 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.249 381 G C 0.349 175.415 174.900 0.278 0.000 0.981 381 G CA 0.320 45.563 45.100 0.237 0.000 0.665 381 G HN 0.576 nan 8.290 nan 0.000 0.528 382 N N 0.364 119.178 118.700 0.191 0.000 2.434 382 N HA 0.798 5.537 4.740 -0.002 0.000 0.266 382 N C -0.132 175.529 175.510 0.252 0.000 1.223 382 N CA 0.123 53.223 53.050 0.084 0.000 0.972 382 N CB 0.584 39.053 38.487 -0.030 0.000 1.207 382 N HN 0.766 nan 8.380 nan 0.000 0.525 383 F N -1.979 117.997 119.950 0.043 0.000 2.746 383 F HA 0.523 5.048 4.527 -0.002 0.000 0.311 383 F C -3.087 172.735 175.800 0.036 0.000 1.135 383 F CA -1.672 56.352 58.000 0.041 0.000 0.954 383 F CB 1.005 40.036 39.000 0.052 0.000 1.276 383 F HN 0.233 nan 8.300 nan 0.000 0.440 384 P HA 0.483 nan 4.420 nan 0.000 0.282 384 P C -1.301 176.050 177.300 0.084 0.000 1.249 384 P CA -0.418 62.703 63.100 0.034 0.000 0.806 384 P CB 2.550 34.267 31.700 0.029 0.000 0.984 385 V N 2.114 121.985 119.914 -0.072 0.000 2.709 385 V HA 0.396 4.515 4.120 -0.002 0.000 0.308 385 V C 0.125 176.056 176.094 -0.272 0.000 1.062 385 V CA -0.335 61.851 62.300 -0.191 0.000 0.901 385 V CB 2.262 33.764 31.823 -0.536 0.000 1.003 385 V HN 0.526 nan 8.190 nan 0.000 0.425 386 T N 5.644 120.083 114.554 -0.193 0.000 2.779 386 T HA 0.656 5.005 4.350 -0.002 0.000 0.280 386 T C -0.591 174.023 174.700 -0.144 0.000 0.987 386 T CA -0.089 61.928 62.100 -0.138 0.000 0.966 386 T CB 1.065 69.891 68.868 -0.069 0.000 0.933 386 T HN 0.565 nan 8.240 nan 0.000 0.442 387 I N 2.809 123.319 120.570 -0.100 0.000 2.646 387 I HA 0.611 4.780 4.170 -0.002 0.000 0.299 387 I C -1.231 174.881 176.117 -0.009 0.000 1.036 387 I CA -0.922 60.340 61.300 -0.063 0.000 1.074 387 I CB 1.589 39.594 38.000 0.008 0.000 1.258 387 I HN 0.439 nan 8.210 nan 0.000 0.430 388 K N 7.831 128.197 120.400 -0.057 0.000 2.471 388 K HA 0.591 4.910 4.320 -0.002 0.000 0.252 388 K C -1.446 175.101 176.600 -0.089 0.000 0.938 388 K CA -0.485 55.785 56.287 -0.027 0.000 0.796 388 K CB 2.443 34.932 32.500 -0.018 0.000 1.161 388 K HN 0.478 nan 8.250 nan 0.000 0.425 389 I N 3.211 123.783 120.570 0.002 0.000 2.410 389 I HA 0.260 4.429 4.170 -0.002 0.000 0.286 389 I C -0.571 175.635 176.117 0.149 0.000 1.009 389 I CA -1.198 60.118 61.300 0.027 0.000 1.111 389 I CB 1.818 39.895 38.000 0.128 0.000 1.262 389 I HN 0.189 nan 8.210 nan 0.000 0.443 390 V N 7.402 127.362 119.914 0.077 0.000 2.407 390 V HA 0.384 4.503 4.120 -0.002 0.000 0.278 390 V C -0.626 175.540 176.094 0.120 0.000 1.037 390 V CA -0.422 61.903 62.300 0.042 0.000 0.900 390 V CB 0.933 32.719 31.823 -0.062 0.000 0.983 390 V HN 0.610 nan 8.190 nan 0.000 0.459 391 Y N 1.103 121.397 120.300 -0.011 0.000 2.609 391 Y HA 0.636 5.185 4.550 -0.002 0.000 0.342 391 Y C -0.513 175.392 175.900 0.009 0.000 1.058 391 Y CA -1.972 56.127 58.100 -0.001 0.000 1.055 391 Y CB 1.151 39.626 38.460 0.025 0.000 1.292 391 Y HN 0.519 nan 8.280 nan 0.000 0.476 392 D N 2.031 122.497 120.400 0.111 0.000 2.336 392 D HA 0.130 4.769 4.640 -0.002 0.000 0.249 392 D C 0.277 176.659 176.300 0.135 0.000 1.213 392 D CA 0.013 54.060 54.000 0.079 0.000 0.870 392 D CB 1.130 42.013 40.800 0.138 0.000 1.076 392 D HN 0.789 nan 8.370 nan 0.000 0.483 393 K N 2.657 123.070 120.400 0.022 0.000 2.160 393 K HA -0.210 4.109 4.320 -0.002 0.000 0.206 393 K C 1.187 177.861 176.600 0.123 0.000 1.047 393 K CA 1.392 57.734 56.287 0.091 0.000 0.930 393 K CB 0.177 32.684 32.500 0.011 0.000 0.720 393 K HN 0.416 nan 8.250 nan 0.000 0.450 394 D N 0.270 120.730 120.400 0.099 0.000 2.113 394 D HA -0.100 4.539 4.640 -0.002 0.000 0.206 394 D C 1.849 178.206 176.300 0.096 0.000 0.979 394 D CA 1.761 55.813 54.000 0.088 0.000 0.862 394 D CB -0.019 40.826 40.800 0.074 0.000 1.013 394 D HN 0.098 nan 8.370 nan 0.000 0.455 395 S N -1.155 114.609 115.700 0.107 0.000 2.522 395 S HA 0.029 4.498 4.470 -0.002 0.000 0.227 395 S C 0.929 175.591 174.600 0.104 0.000 0.986 395 S CA 0.275 58.534 58.200 0.098 0.000 0.929 395 S CB -0.016 63.247 63.200 0.105 0.000 0.769 395 S HN 0.278 nan 8.310 nan 0.000 0.529 396 R N 0.153 120.738 120.500 0.142 0.000 3.922 396 R HA -0.161 4.178 4.340 -0.002 0.000 0.447 396 R C 0.076 176.460 176.300 0.141 0.000 1.035 396 R CA 1.608 57.802 56.100 0.157 0.000 1.289 396 R CB -2.471 27.880 30.300 0.085 0.000 1.906 396 R HN 0.885 nan 8.270 nan 0.000 0.540 397 R N 1.334 121.908 120.500 0.124 0.000 2.643 397 R HA 0.439 4.777 4.340 -0.002 0.000 0.270 397 R C 0.439 176.813 176.300 0.123 0.000 1.061 397 R CA -0.370 55.790 56.100 0.099 0.000 1.107 397 R CB 0.488 30.836 30.300 0.079 0.000 0.999 397 R HN 0.073 nan 8.270 nan 0.000 0.460 398 I N 3.256 123.888 120.570 0.104 0.000 2.496 398 I HA -0.052 4.117 4.170 -0.002 0.000 0.285 398 I C 1.056 177.202 176.117 0.048 0.000 1.080 398 I CA -0.049 61.326 61.300 0.125 0.000 1.404 398 I CB 0.939 39.026 38.000 0.145 0.000 1.403 398 I HN 0.648 nan 8.210 nan 0.000 0.539 399 L N 5.547 126.770 121.223 0.001 0.000 2.575 399 L HA 0.440 4.779 4.340 -0.002 0.000 0.228 399 L C 0.896 177.697 176.870 -0.114 0.000 1.075 399 L CA 0.005 54.770 54.840 -0.126 0.000 0.867 399 L CB 0.117 42.019 42.059 -0.262 0.000 1.097 399 L HN 0.785 nan 8.230 nan 0.000 0.485 400 G N -0.610 108.155 108.800 -0.059 0.000 2.451 400 G HA2 0.681 4.639 3.960 -0.002 0.000 0.292 400 G HA3 0.681 4.639 3.960 -0.002 0.000 0.292 400 G C -2.197 172.639 174.900 -0.107 0.000 1.427 400 G CA 0.125 45.173 45.100 -0.088 0.000 0.792 400 G HN 0.052 nan 8.290 nan 0.000 0.498 401 A N -0.590 122.113 122.820 -0.196 0.000 2.604 401 A HA 0.879 5.197 4.320 -0.002 0.000 0.295 401 A C -1.140 176.267 177.584 -0.294 0.000 1.067 401 A CA -0.524 51.298 52.037 -0.359 0.000 0.683 401 A CB 1.816 20.280 19.000 -0.894 0.000 1.281 401 A HN 0.800 nan 8.150 nan 0.000 0.407 402 Q N 0.337 119.991 119.800 -0.242 0.000 2.345 402 Q HA 0.781 5.120 4.340 -0.002 0.000 0.275 402 Q C -1.263 174.698 176.000 -0.065 0.000 1.063 402 Q CA -0.326 55.423 55.803 -0.090 0.000 0.819 402 Q CB 2.813 31.567 28.738 0.027 0.000 1.356 402 Q HN 0.755 nan 8.270 nan 0.000 0.418 403 M N 1.108 120.720 119.600 0.021 0.000 2.501 403 M HA 0.867 5.346 4.480 -0.002 0.000 0.293 403 M C -1.562 174.760 176.300 0.036 0.000 1.192 403 M CA -0.766 54.531 55.300 -0.005 0.000 0.886 403 M CB 2.570 35.168 32.600 -0.003 0.000 1.710 403 M HN 0.750 nan 8.290 nan 0.000 0.457 404 A N 1.873 124.689 122.820 -0.006 0.000 2.520 404 A HA 1.028 5.347 4.320 -0.002 0.000 0.298 404 A C -1.560 176.027 177.584 0.005 0.000 1.051 404 A CA -0.347 51.685 52.037 -0.008 0.000 0.690 404 A CB 1.755 20.730 19.000 -0.042 0.000 1.281 404 A HN 1.137 nan 8.150 nan 0.000 0.402 405 A N 0.992 123.831 122.820 0.032 0.000 2.544 405 A HA 0.680 4.999 4.320 -0.002 0.000 0.291 405 A C -0.094 177.505 177.584 0.025 0.000 1.055 405 A CA -0.599 51.482 52.037 0.073 0.000 0.651 405 A CB 0.510 19.624 19.000 0.189 0.000 1.296 405 A HN 0.766 nan 8.150 nan 0.000 0.431 406 R N -0.073 120.429 120.500 0.004 0.000 2.310 406 R HA 0.183 4.522 4.340 -0.002 0.000 0.202 406 R C -0.487 175.795 176.300 -0.031 0.000 0.933 406 R CA 0.486 56.551 56.100 -0.058 0.000 1.054 406 R CB 0.276 30.561 30.300 -0.024 0.000 0.985 406 R HN 0.577 nan 8.270 nan 0.000 0.489 407 E N 0.454 120.525 120.200 -0.215 0.000 2.343 407 E HA 0.082 4.431 4.350 -0.002 0.000 0.270 407 E C -1.367 175.036 176.600 -0.328 0.000 0.895 407 E CA -0.815 55.303 56.400 -0.470 0.000 0.767 407 E CB 1.602 30.439 29.700 -1.438 0.000 1.248 407 E HN -0.129 nan 8.360 nan 0.000 0.440 408 D N 1.559 121.709 120.400 -0.416 0.000 2.342 408 D HA 0.069 4.708 4.640 -0.002 0.000 0.260 408 D C 0.383 176.615 176.300 -0.114 0.000 1.278 408 D CA 0.020 53.814 54.000 -0.345 0.000 0.910 408 D CB 0.223 40.791 40.800 -0.387 0.000 1.079 408 D HN 0.213 nan 8.370 nan 0.000 0.496 409 V N 1.550 121.458 119.914 -0.010 0.000 2.988 409 V HA 0.134 4.253 4.120 -0.002 0.000 0.356 409 V C 1.595 177.713 176.094 0.039 0.000 1.380 409 V CA 0.296 62.654 62.300 0.096 0.000 1.184 409 V CB -0.347 31.628 31.823 0.253 0.000 1.204 409 V HN 0.419 nan 8.190 nan 0.000 0.530 410 S N 0.537 116.218 115.700 -0.032 0.000 2.400 410 S HA -0.208 4.261 4.470 -0.002 0.000 0.232 410 S C 1.859 176.327 174.600 -0.220 0.000 1.025 410 S CA 1.730 59.879 58.200 -0.085 0.000 0.993 410 S CB -0.576 62.576 63.200 -0.081 0.000 0.808 410 S HN 0.486 nan 8.310 nan 0.000 0.478 411 M N 1.564 121.060 119.600 -0.172 0.000 2.267 411 M HA -0.034 4.445 4.480 -0.002 0.000 0.263 411 M C 2.395 178.570 176.300 -0.208 0.000 1.063 411 M CA 1.439 56.599 55.300 -0.232 0.000 1.090 411 M CB -1.903 30.691 32.600 -0.010 0.000 1.392 411 M HN 0.612 nan 8.290 nan 0.000 0.422 412 G N -0.117 108.653 108.800 -0.050 0.000 2.471 412 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.219 412 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.219 412 G C 1.463 176.454 174.900 0.151 0.000 1.125 412 G CA 0.249 45.399 45.100 0.084 0.000 0.775 412 G HN 0.394 nan 8.290 nan 0.000 0.548 413 I N 0.364 120.944 120.570 0.016 0.000 2.676 413 I HA -0.021 4.148 4.170 -0.002 0.000 0.259 413 I C 2.286 178.494 176.117 0.151 0.000 1.194 413 I CA 0.533 61.908 61.300 0.124 0.000 1.473 413 I CB -0.145 37.853 38.000 -0.004 0.000 1.096 413 I HN 0.151 nan 8.210 nan 0.000 0.443 414 H N -0.486 118.651 119.070 0.111 0.000 2.387 414 H HA -0.189 4.366 4.556 -0.002 0.000 0.299 414 H C 2.156 177.504 175.328 0.034 0.000 1.099 414 H CA 1.835 57.916 56.048 0.055 0.000 1.315 414 H CB -0.673 29.104 29.762 0.025 0.000 1.380 414 H HN 0.367 nan 8.280 nan 0.000 0.513 415 M N -0.087 119.582 119.600 0.115 0.000 2.108 415 M HA -0.180 4.299 4.480 -0.002 0.000 0.261 415 M C 1.633 177.854 176.300 -0.132 0.000 1.066 415 M CA 1.658 56.919 55.300 -0.065 0.000 1.107 415 M CB -0.214 32.259 32.600 -0.213 0.000 1.356 415 M HN 0.074 nan 8.290 nan 0.000 0.406 416 F N -0.555 119.416 119.950 0.034 0.000 2.234 416 F HA -0.155 4.371 4.527 -0.002 0.000 0.299 416 F C 2.933 178.740 175.800 0.010 0.000 1.087 416 F CA 1.473 59.484 58.000 0.018 0.000 1.340 416 F CB -0.713 38.294 39.000 0.011 0.000 1.031 416 F HN 0.253 nan 8.300 nan 0.000 0.500 417 S N 0.375 116.186 115.700 0.186 0.000 2.356 417 S HA -0.181 4.288 4.470 -0.002 0.000 0.223 417 S C 2.100 176.738 174.600 0.063 0.000 1.032 417 S CA 1.105 59.367 58.200 0.104 0.000 1.005 417 S CB -0.515 62.745 63.200 0.101 0.000 0.867 417 S HN 0.275 nan 8.310 nan 0.000 0.449 418 L N 1.950 123.202 121.223 0.049 0.000 2.046 418 L HA 0.127 4.465 4.340 -0.002 0.000 0.208 418 L C 2.541 179.415 176.870 0.007 0.000 1.077 418 L CA 2.049 56.899 54.840 0.017 0.000 0.747 418 L CB -1.330 40.729 42.059 0.000 0.000 0.896 418 L HN 0.345 nan 8.230 nan 0.000 0.432 419 A N -0.046 122.770 122.820 -0.007 0.000 1.873 419 A HA -0.253 4.066 4.320 -0.002 0.000 0.218 419 A C 2.277 179.877 177.584 0.026 0.000 1.193 419 A CA 2.456 54.486 52.037 -0.012 0.000 0.629 419 A CB -1.004 17.971 19.000 -0.041 0.000 0.826 419 A HN 0.519 nan 8.150 nan 0.000 0.447 420 I N -0.668 119.932 120.570 0.050 0.000 2.179 420 I HA -0.320 3.849 4.170 -0.002 0.000 0.242 420 I C 2.830 178.968 176.117 0.035 0.000 1.088 420 I CA 1.835 63.159 61.300 0.041 0.000 1.357 420 I CB -0.472 37.546 38.000 0.030 0.000 1.051 420 I HN 0.579 nan 8.210 nan 0.000 0.409 421 Q N 1.066 120.886 119.800 0.034 0.000 2.077 421 Q HA -0.255 4.084 4.340 -0.002 0.000 0.206 421 Q C 1.728 177.753 176.000 0.041 0.000 0.989 421 Q CA 1.743 57.571 55.803 0.042 0.000 0.853 421 Q CB 0.036 28.794 28.738 0.033 0.000 0.907 421 Q HN 0.439 nan 8.270 nan 0.000 0.418 422 E N -0.984 119.232 120.200 0.028 0.000 2.502 422 E HA 0.047 4.396 4.350 -0.002 0.000 0.194 422 E C 0.885 177.500 176.600 0.026 0.000 1.062 422 E CA 0.751 57.164 56.400 0.022 0.000 0.867 422 E CB 0.467 30.172 29.700 0.008 0.000 0.888 422 E HN 0.617 nan 8.360 nan 0.000 0.510 423 G N 1.448 110.268 108.800 0.033 0.000 2.160 423 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.244 423 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.244 423 G C 0.450 175.368 174.900 0.030 0.000 1.022 423 G CA 0.357 45.480 45.100 0.038 0.000 0.741 423 G HN 0.172 nan 8.290 nan 0.000 0.508 424 V N 1.599 121.524 119.914 0.020 0.000 2.673 424 V HA 0.435 4.554 4.120 -0.002 0.000 0.303 424 V C 1.473 177.578 176.094 0.019 0.000 1.046 424 V CA 0.704 63.009 62.300 0.007 0.000 1.126 424 V CB 0.896 32.710 31.823 -0.014 0.000 0.934 424 V HN 0.810 nan 8.190 nan 0.000 0.487 425 T N 2.061 116.622 114.554 0.011 0.000 2.902 425 T HA 0.386 4.735 4.350 -0.002 0.000 0.280 425 T C 0.992 175.682 174.700 -0.018 0.000 0.992 425 T CA -0.531 61.578 62.100 0.014 0.000 1.015 425 T CB 1.206 70.081 68.868 0.012 0.000 1.044 425 T HN 0.353 nan 8.240 nan 0.000 0.520 426 I N 0.696 121.235 120.570 -0.052 0.000 2.361 426 I HA -0.027 4.142 4.170 -0.002 0.000 0.251 426 I C 2.112 178.153 176.117 -0.127 0.000 1.133 426 I CA 1.506 62.720 61.300 -0.144 0.000 1.413 426 I CB -0.695 37.042 38.000 -0.438 0.000 1.073 426 I HN 0.772 nan 8.210 nan 0.000 0.424 427 E N 0.380 120.523 120.200 -0.095 0.000 2.047 427 E HA -0.237 4.111 4.350 -0.002 0.000 0.191 427 E C 2.210 178.777 176.600 -0.055 0.000 0.987 427 E CA 1.366 57.723 56.400 -0.071 0.000 0.799 427 E CB -0.316 29.358 29.700 -0.044 0.000 0.752 427 E HN 0.420 nan 8.360 nan 0.000 0.449 428 K N 0.155 120.529 120.400 -0.043 0.000 2.148 428 K HA -0.116 4.203 4.320 -0.002 0.000 0.204 428 K C 2.001 178.569 176.600 -0.054 0.000 1.050 428 K CA 0.683 56.946 56.287 -0.040 0.000 0.942 428 K CB -0.099 32.384 32.500 -0.029 0.000 0.724 428 K HN 0.069 nan 8.250 nan 0.000 0.446 429 L N 0.931 122.118 121.223 -0.059 0.000 2.046 429 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 429 L C 2.175 178.998 176.870 -0.079 0.000 1.077 429 L CA 1.998 56.793 54.840 -0.075 0.000 0.747 429 L CB -0.705 41.318 42.059 -0.060 0.000 0.896 429 L HN 0.209 nan 8.230 nan 0.000 0.432 430 A N -0.594 122.183 122.820 -0.072 0.000 1.958 430 A HA -0.209 4.109 4.320 -0.002 0.000 0.221 430 A C 2.178 179.713 177.584 -0.081 0.000 1.178 430 A CA 2.259 54.251 52.037 -0.075 0.000 0.642 430 A CB -0.887 18.070 19.000 -0.071 0.000 0.816 430 A HN 0.516 nan 8.150 nan 0.000 0.453 431 L N -0.447 120.732 121.223 -0.072 0.000 2.607 431 L HA 0.053 4.391 4.340 -0.002 0.000 0.228 431 L C 0.353 177.179 176.870 -0.073 0.000 1.123 431 L CA -0.312 54.485 54.840 -0.072 0.000 0.890 431 L CB -0.249 41.778 42.059 -0.054 0.000 1.103 431 L HN 0.142 nan 8.230 nan 0.000 0.468 432 T N 0.518 115.025 114.554 -0.079 0.000 2.933 432 T HA -0.109 4.239 4.350 -0.002 0.000 0.306 432 T C 0.245 174.899 174.700 -0.075 0.000 1.045 432 T CA 0.065 62.119 62.100 -0.077 0.000 1.143 432 T CB 0.483 69.293 68.868 -0.097 0.000 1.003 432 T HN 0.063 nan 8.240 nan 0.000 0.540 433 D N 3.354 123.724 120.400 -0.050 0.000 2.359 433 D HA 0.005 4.644 4.640 -0.002 0.000 0.273 433 D C -0.418 175.873 176.300 -0.016 0.000 1.362 433 D CA -0.223 53.760 54.000 -0.028 0.000 1.010 433 D CB -0.231 40.568 40.800 -0.001 0.000 1.090 433 D HN 0.192 nan 8.370 nan 0.000 0.521 434 I N 6.099 126.638 120.570 -0.052 0.000 2.330 434 I HA 0.174 4.343 4.170 -0.002 0.000 0.286 434 I C 0.483 176.565 176.117 -0.058 0.000 1.025 434 I CA -1.014 60.240 61.300 -0.078 0.000 1.197 434 I CB -0.299 37.595 38.000 -0.176 0.000 1.358 434 I HN 0.252 nan 8.210 nan 0.000 0.467 435 F N 6.991 126.947 119.950 0.010 0.000 2.586 435 F HA 0.353 4.879 4.527 -0.002 0.000 0.335 435 F C -0.846 175.044 175.800 0.150 0.000 1.210 435 F CA -0.260 57.778 58.000 0.063 0.000 1.359 435 F CB 0.267 39.300 39.000 0.055 0.000 1.142 435 F HN 0.307 nan 8.300 nan 0.000 0.606 436 F N 4.300 124.300 119.950 0.082 0.000 2.539 436 F HA 0.706 5.231 4.527 -0.002 0.000 0.318 436 F C -2.158 173.796 175.800 0.257 0.000 1.135 436 F CA -1.878 56.102 58.000 -0.033 0.000 0.915 436 F CB 1.575 40.549 39.000 -0.043 0.000 1.176 436 F HN 0.706 nan 8.300 nan 0.000 0.440 437 L N 9.588 130.550 121.223 -0.434 0.000 2.528 437 L HA 0.557 4.896 4.340 -0.002 0.000 0.267 437 L C -2.247 174.346 176.870 -0.462 0.000 0.961 437 L CA -1.621 52.936 54.840 -0.471 0.000 0.866 437 L CB 2.372 44.470 42.059 0.064 0.000 1.248 437 L HN 0.357 nan 8.230 nan 0.000 0.404 438 P HA -0.246 nan 4.420 nan 0.000 0.218 438 P C 0.940 178.251 177.300 0.018 0.000 1.154 438 P CA 1.630 64.719 63.100 -0.018 0.000 0.872 438 P CB 0.117 31.926 31.700 0.181 0.000 0.790 439 H N -2.370 116.595 119.070 -0.175 0.000 2.495 439 H HA 0.035 4.590 4.556 -0.002 0.000 0.287 439 H C 1.501 176.805 175.328 -0.040 0.000 1.033 439 H CA 1.318 57.257 56.048 -0.182 0.000 1.307 439 H CB -0.483 29.050 29.762 -0.382 0.000 1.401 439 H HN 0.182 nan 8.280 nan 0.000 0.555 440 F N -0.736 119.245 119.950 0.052 0.000 2.453 440 F HA 0.160 4.685 4.527 -0.002 0.000 0.284 440 F C 0.510 176.286 175.800 -0.040 0.000 1.065 440 F CA -0.173 57.853 58.000 0.044 0.000 1.411 440 F CB 0.362 39.517 39.000 0.259 0.000 1.131 440 F HN 0.214 nan 8.300 nan 0.000 0.582 441 N N -0.703 118.084 118.700 0.146 0.000 3.364 441 N HA 0.264 5.003 4.740 -0.002 0.000 0.294 441 N C -1.620 173.973 175.510 0.139 0.000 1.562 441 N CA -1.038 52.025 53.050 0.023 0.000 0.862 441 N CB 0.966 39.367 38.487 -0.143 0.000 1.691 441 N HN -0.214 nan 8.380 nan 0.000 0.572 442 K N -0.790 119.620 120.400 0.017 0.000 2.095 442 K HA 0.423 4.742 4.320 -0.002 0.000 0.252 442 K C -1.847 174.611 176.600 -0.237 0.000 0.977 442 K CA -1.855 54.413 56.287 -0.032 0.000 0.900 442 K CB 1.320 33.773 32.500 -0.079 0.000 1.060 442 K HN 0.293 nan 8.250 nan 0.000 0.449 443 P HA -0.130 nan 4.420 nan 0.000 0.215 443 P C -0.299 176.715 177.300 -0.478 0.000 1.157 443 P CA 1.270 63.819 63.100 -0.919 0.000 0.863 443 P CB 0.160 31.311 31.700 -0.915 0.000 0.787 444 Y N 0.505 120.615 120.300 -0.316 0.000 2.821 444 Y HA 0.157 4.705 4.550 -0.002 0.000 0.331 444 Y C 0.879 176.643 175.900 -0.227 0.000 1.251 444 Y CA -1.245 56.714 58.100 -0.236 0.000 1.494 444 Y CB -1.415 36.931 38.460 -0.190 0.000 1.493 444 Y HN 0.005 nan 8.280 nan 0.000 0.496 445 N N -1.035 117.546 118.700 -0.199 0.000 2.371 445 N HA -0.104 4.634 4.740 -0.002 0.000 0.243 445 N C 0.820 176.192 175.510 -0.230 0.000 1.287 445 N CA -0.267 52.617 53.050 -0.276 0.000 0.911 445 N CB 0.346 38.578 38.487 -0.424 0.000 1.142 445 N HN 0.450 nan 8.380 nan 0.000 0.451 446 Y N -1.611 118.676 120.300 -0.023 0.000 2.403 446 Y HA 0.062 4.611 4.550 -0.002 0.000 0.291 446 Y C 1.556 177.448 175.900 -0.013 0.000 1.143 446 Y CA 0.483 58.587 58.100 0.007 0.000 1.257 446 Y CB -0.667 37.895 38.460 0.169 0.000 0.984 446 Y HN 0.464 nan 8.280 nan 0.000 0.550 447 I N 0.433 121.010 120.570 0.012 0.000 2.193 447 I HA -0.233 3.936 4.170 -0.002 0.000 0.240 447 I C 2.258 178.381 176.117 0.010 0.000 1.084 447 I CA 1.789 63.167 61.300 0.131 0.000 1.365 447 I CB -0.604 37.431 38.000 0.059 0.000 1.064 447 I HN 0.225 nan 8.210 nan 0.000 0.410 448 T N 0.890 115.381 114.554 -0.105 0.000 2.746 448 T HA -0.154 4.195 4.350 -0.002 0.000 0.267 448 T C 1.969 176.593 174.700 -0.126 0.000 1.039 448 T CA 1.246 63.271 62.100 -0.126 0.000 1.142 448 T CB -0.106 68.647 68.868 -0.193 0.000 0.866 448 T HN 0.129 nan 8.240 nan 0.000 0.444 449 M N 1.144 120.618 119.600 -0.211 0.000 2.086 449 M HA 0.023 4.502 4.480 -0.002 0.000 0.261 449 M C 2.812 178.916 176.300 -0.326 0.000 1.067 449 M CA 1.445 56.501 55.300 -0.408 0.000 1.116 449 M CB -1.510 30.467 32.600 -1.039 0.000 1.348 449 M HN 0.320 nan 8.290 nan 0.000 0.407 450 A N 0.051 122.765 122.820 -0.177 0.000 1.877 450 A HA -0.008 4.311 4.320 -0.002 0.000 0.216 450 A C 2.422 180.015 177.584 0.015 0.000 1.186 450 A CA 2.233 54.286 52.037 0.026 0.000 0.620 450 A CB -0.975 18.113 19.000 0.147 0.000 0.822 450 A HN 0.480 nan 8.150 nan 0.000 0.443 451 A N -0.365 122.453 122.820 -0.003 0.000 1.902 451 A HA -0.020 4.298 4.320 -0.002 0.000 0.217 451 A C 2.164 179.706 177.584 -0.071 0.000 1.181 451 A CA 1.471 53.484 52.037 -0.040 0.000 0.623 451 A CB -0.603 18.377 19.000 -0.033 0.000 0.818 451 A HN 0.465 nan 8.150 nan 0.000 0.443 452 L N -0.754 120.433 121.223 -0.060 0.000 2.141 452 L HA -0.095 4.243 4.340 -0.002 0.000 0.209 452 L C 2.512 179.365 176.870 -0.028 0.000 1.094 452 L CA 0.929 55.743 54.840 -0.044 0.000 0.763 452 L CB -0.491 41.554 42.059 -0.024 0.000 0.908 452 L HN 0.502 nan 8.230 nan 0.000 0.437 453 G N -0.288 108.501 108.800 -0.018 0.000 2.848 453 G HA2 0.169 4.128 3.960 -0.002 0.000 0.208 453 G HA3 0.169 4.128 3.960 -0.002 0.000 0.208 453 G C 0.722 175.649 174.900 0.044 0.000 1.152 453 G CA 0.253 45.371 45.100 0.030 0.000 0.789 453 G HN 0.343 nan 8.290 nan 0.000 0.531 454 A N 0.160 122.975 122.820 -0.008 0.000 2.545 454 A HA 0.340 4.659 4.320 -0.002 0.000 0.253 454 A C 1.218 178.838 177.584 0.060 0.000 1.074 454 A CA 0.425 52.453 52.037 -0.014 0.000 0.760 454 A CB 0.315 19.133 19.000 -0.303 0.000 1.005 454 A HN 0.347 nan 8.150 nan 0.000 0.506 455 K N 1.191 121.680 120.400 0.149 0.000 2.370 455 K HA 0.067 4.386 4.320 -0.002 0.000 0.194 455 K C -0.274 176.414 176.600 0.146 0.000 1.070 455 K CA 0.379 56.737 56.287 0.119 0.000 0.998 455 K CB 0.212 32.771 32.500 0.098 0.000 0.911 455 K HN 0.896 nan 8.250 nan 0.000 0.533 456 D N 0.000 120.546 120.400 0.243 0.000 6.856 456 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 456 D CA 0.000 54.124 54.000 0.207 0.000 0.868 456 D CB 0.000 40.878 40.800 0.130 0.000 0.688 456 D HN 0.000 nan 8.370 nan 0.000 0.683