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 2bcp_1_B DATA FIRST_RESID -16 DATA SEQUENCE GQQMGRTLYD DDDKDRWGSK IVVVGANHAG TACIKTMLTN YGDANEIVVF DATA SEQUENCE DQNSNISFLG SGMALWIGEQ 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 0.000 174.906 174.900 0.009 0.000 0.946 -16 G CA 0.000 45.129 45.100 0.047 0.000 0.502 -15 Q N -0.062 119.749 119.800 0.019 0.000 3.712 -15 Q HA 0.359 4.698 4.340 -0.002 0.000 0.242 -15 Q C -0.760 175.239 176.000 -0.001 0.000 0.837 -15 Q CA -0.255 55.529 55.803 -0.032 0.000 0.826 -15 Q CB 1.696 30.357 28.738 -0.129 0.000 1.529 -15 Q HN 0.494 nan 8.270 nan 0.000 0.405 -14 Q N 1.647 121.457 119.800 0.017 0.000 2.306 -14 Q HA 0.826 5.165 4.340 -0.002 0.000 0.269 -14 Q C -0.903 175.099 176.000 0.004 0.000 1.053 -14 Q CA -0.444 55.373 55.803 0.024 0.000 0.879 -14 Q CB 1.577 30.335 28.738 0.034 0.000 1.344 -14 Q HN 0.493 nan 8.270 nan 0.000 0.464 -13 M N -0.912 118.691 119.600 0.005 0.000 3.084 -13 M HA 0.795 5.274 4.480 -0.002 0.000 0.273 -13 M C -0.416 175.880 176.300 -0.006 0.000 1.242 -13 M CA -0.631 54.666 55.300 -0.005 0.000 0.819 -13 M CB 0.877 33.472 32.600 -0.008 0.000 1.625 -13 M HN 0.543 nan 8.290 nan 0.000 0.493 -12 G N 0.670 109.462 108.800 -0.013 0.000 2.873 -12 G HA2 0.497 4.456 3.960 -0.002 0.000 0.170 -12 G HA3 0.497 4.456 3.960 -0.002 0.000 0.170 -12 G C -0.561 174.328 174.900 -0.019 0.000 1.608 -12 G CA -0.901 44.188 45.100 -0.019 0.000 1.084 -12 G HN 0.722 nan 8.290 nan 0.000 0.563 -11 R N 0.051 120.533 120.500 -0.030 0.000 2.582 -11 R HA 0.359 4.698 4.340 -0.002 0.000 0.271 -11 R C 0.469 176.764 176.300 -0.009 0.000 1.078 -11 R CA -0.001 56.081 56.100 -0.030 0.000 1.127 -11 R CB 0.670 30.935 30.300 -0.059 0.000 1.038 -11 R HN 0.628 nan 8.270 nan 0.000 0.500 -10 T N -1.066 113.515 114.554 0.045 0.000 2.849 -10 T HA 0.159 4.508 4.350 -0.002 0.000 0.284 -10 T C 1.561 176.224 174.700 -0.063 0.000 1.004 -10 T CA -0.884 61.247 62.100 0.052 0.000 1.021 -10 T CB 0.614 69.654 68.868 0.286 0.000 1.013 -10 T HN 0.686 nan 8.240 nan 0.000 0.527 -9 L N -1.175 119.896 121.223 -0.252 0.000 2.549 -9 L HA 0.113 4.452 4.340 -0.002 0.000 0.229 -9 L C 1.542 178.183 176.870 -0.381 0.000 1.158 -9 L CA 0.682 55.320 54.840 -0.337 0.000 0.842 -9 L CB -0.976 40.832 42.059 -0.420 0.000 0.952 -9 L HN 0.655 nan 8.230 nan 0.000 0.452 -8 Y N 0.137 120.370 120.300 -0.111 0.000 2.490 -8 Y HA 0.059 4.609 4.550 -0.001 0.000 0.285 -8 Y C 0.967 176.804 175.900 -0.104 0.000 1.117 -8 Y CA -0.412 57.559 58.100 -0.215 0.000 1.262 -8 Y CB -0.264 37.823 38.460 -0.621 0.000 1.043 -8 Y HN 0.206 nan 8.280 nan 0.000 0.553 -7 D N 2.164 122.629 120.400 0.108 0.000 2.899 -7 D HA -0.166 4.473 4.640 -0.002 0.000 0.254 -7 D C -0.558 175.780 176.300 0.063 0.000 1.320 -7 D CA 0.518 54.551 54.000 0.054 0.000 0.929 -7 D CB -0.137 40.627 40.800 -0.060 0.000 1.148 -7 D HN 0.133 nan 8.370 nan 0.000 0.571 -6 D N 3.393 123.896 120.400 0.171 0.000 2.177 -6 D HA 0.061 4.700 4.640 -0.002 0.000 0.247 -6 D C -0.659 175.729 176.300 0.146 0.000 1.063 -6 D CA -0.608 53.479 54.000 0.146 0.000 0.867 -6 D CB 0.857 41.758 40.800 0.167 0.000 1.168 -6 D HN 0.375 nan 8.370 nan 0.000 0.445 -5 D N 2.502 122.951 120.400 0.082 0.000 2.382 -5 D HA -0.029 4.610 4.640 -0.002 0.000 0.259 -5 D C 0.273 176.621 176.300 0.080 0.000 1.224 -5 D CA 0.052 54.093 54.000 0.068 0.000 0.894 -5 D CB 0.652 41.473 40.800 0.035 0.000 1.127 -5 D HN 0.419 nan 8.370 nan 0.000 0.487 -4 D N 3.055 123.518 120.400 0.105 0.000 2.483 -4 D HA -0.107 4.532 4.640 -0.002 0.000 0.261 -4 D C 0.766 177.086 176.300 0.033 0.000 1.318 -4 D CA -0.208 53.844 54.000 0.086 0.000 1.201 -4 D CB 0.465 41.332 40.800 0.111 0.000 1.127 -4 D HN 0.108 nan 8.370 nan 0.000 0.519 -3 K N 2.297 122.705 120.400 0.013 0.000 1.980 -3 K HA -0.191 4.128 4.320 -0.002 0.000 0.223 -3 K C 0.270 176.845 176.600 -0.042 0.000 1.052 -3 K CA 1.435 57.714 56.287 -0.013 0.000 0.974 -3 K CB -0.284 32.203 32.500 -0.022 0.000 0.734 -3 K HN 0.314 nan 8.250 nan 0.000 0.447 -2 D N -0.382 119.967 120.400 -0.085 0.000 3.100 -2 D HA 0.136 4.775 4.640 -0.002 0.000 0.350 -2 D C -0.755 175.382 176.300 -0.272 0.000 1.310 -2 D CA -0.440 53.463 54.000 -0.161 0.000 0.741 -2 D CB 0.590 41.286 40.800 -0.174 0.000 1.248 -2 D HN 0.300 nan 8.370 nan 0.000 0.527 -1 R N -1.307 119.088 120.500 -0.175 0.000 2.524 -1 R HA 0.627 4.966 4.340 -0.002 0.000 0.236 -1 R C -0.563 175.668 176.300 -0.116 0.000 1.240 -1 R CA -0.763 55.231 56.100 -0.177 0.000 1.111 -1 R CB 1.041 31.322 30.300 -0.031 0.000 1.436 -1 R HN 0.073 nan 8.270 nan 0.000 0.573 0 W N -1.030 120.274 121.300 0.006 0.000 2.606 0 W HA 0.477 5.136 4.660 -0.002 0.000 0.332 0 W C -0.079 176.440 176.519 -0.001 0.000 1.052 0 W CA -1.288 56.061 57.345 0.007 0.000 1.223 0 W CB 2.386 31.851 29.460 0.008 0.000 1.383 0 W HN 0.765 nan 8.180 nan 0.000 0.524 1 G N 1.489 110.491 108.800 0.336 0.000 2.377 1 G HA2 0.533 4.492 3.960 -0.002 0.000 0.299 1 G HA3 0.533 4.492 3.960 -0.002 0.000 0.299 1 G C -0.865 174.080 174.900 0.076 0.000 1.150 1 G CA -0.286 44.907 45.100 0.154 0.000 0.847 1 G HN 0.355 nan 8.290 nan 0.000 0.501 2 S N 0.430 116.159 115.700 0.049 0.000 2.638 2 S HA 0.527 4.996 4.470 -0.002 0.000 0.302 2 S C -0.475 174.141 174.600 0.026 0.000 1.096 2 S CA -0.839 57.376 58.200 0.025 0.000 0.953 2 S CB 2.024 65.249 63.200 0.043 0.000 1.107 2 S HN 0.456 nan 8.310 nan 0.000 0.503 3 K N 2.459 122.878 120.400 0.031 0.000 2.267 3 K HA 0.447 4.766 4.320 -0.002 0.000 0.282 3 K C -1.250 175.401 176.600 0.085 0.000 1.078 3 K CA -0.245 56.073 56.287 0.052 0.000 0.903 3 K CB -0.352 32.178 32.500 0.048 0.000 1.111 3 K HN 0.580 nan 8.250 nan 0.000 0.475 4 I N 4.339 124.946 120.570 0.063 0.000 2.389 4 I HA 0.247 4.416 4.170 -0.002 0.000 0.288 4 I C -0.330 175.811 176.117 0.041 0.000 0.999 4 I CA -1.208 60.117 61.300 0.042 0.000 1.129 4 I CB 1.988 39.983 38.000 -0.009 0.000 1.288 4 I HN 0.027 nan 8.210 nan 0.000 0.444 5 V N 7.202 127.128 119.914 0.020 0.000 2.398 5 V HA 0.371 4.490 4.120 -0.002 0.000 0.286 5 V C 0.014 176.079 176.094 -0.049 0.000 1.026 5 V CA -0.646 61.678 62.300 0.040 0.000 0.868 5 V CB 1.963 33.834 31.823 0.079 0.000 0.982 5 V HN 0.403 nan 8.190 nan 0.000 0.443 6 V N 5.668 125.599 119.914 0.029 0.000 2.398 6 V HA 0.407 4.526 4.120 -0.002 0.000 0.286 6 V C -0.105 176.044 176.094 0.093 0.000 1.026 6 V CA -0.639 61.666 62.300 0.009 0.000 0.868 6 V CB 1.872 33.705 31.823 0.017 0.000 0.982 6 V HN 0.592 nan 8.190 nan 0.000 0.443 7 V N 4.254 124.198 119.914 0.050 0.000 2.304 7 V HA 0.842 4.961 4.120 -0.002 0.000 0.269 7 V C 0.610 176.813 176.094 0.181 0.000 1.036 7 V CA 0.305 62.689 62.300 0.140 0.000 0.840 7 V CB 0.406 32.291 31.823 0.103 0.000 1.036 7 V HN 1.301 nan 8.190 nan 0.000 0.466 8 G N 4.018 112.922 108.800 0.173 0.000 3.233 8 G HA2 0.348 4.307 3.960 -0.002 0.000 0.686 8 G HA3 0.348 4.307 3.960 -0.002 0.000 0.686 8 G C -0.256 174.707 174.900 0.105 0.000 1.153 8 G CA -0.227 44.962 45.100 0.148 0.000 0.853 8 G HN 1.411 nan 8.290 nan 0.000 0.582 9 A N 2.117 124.983 122.820 0.076 0.000 2.643 9 A HA 0.649 4.968 4.320 -0.002 0.000 0.295 9 A C 0.744 178.331 177.584 0.006 0.000 1.065 9 A CA 0.490 52.551 52.037 0.040 0.000 0.986 9 A CB 0.057 19.070 19.000 0.021 0.000 1.212 9 A HN 0.809 nan 8.150 nan 0.000 0.516 10 N N -0.444 118.256 118.700 0.000 0.000 2.471 10 N HA 0.124 4.863 4.740 -0.002 0.000 0.290 10 N C 1.444 176.916 175.510 -0.063 0.000 1.345 10 N CA -0.327 52.655 53.050 -0.114 0.000 0.920 10 N CB 0.100 38.499 38.487 -0.146 0.000 1.093 10 N HN 0.307 nan 8.380 nan 0.000 0.499 11 H N -0.236 118.909 119.070 0.125 0.000 2.265 11 H HA -0.163 4.392 4.556 -0.002 0.000 0.293 11 H C 1.617 177.024 175.328 0.132 0.000 1.089 11 H CA 2.156 58.308 56.048 0.172 0.000 1.244 11 H CB -1.006 28.838 29.762 0.138 0.000 1.355 11 H HN 0.550 nan 8.280 nan 0.000 0.485 12 A N 0.925 123.873 122.820 0.215 0.000 1.873 12 A HA -0.070 4.249 4.320 -0.002 0.000 0.215 12 A C 2.899 180.554 177.584 0.118 0.000 1.186 12 A CA 1.718 53.845 52.037 0.150 0.000 0.616 12 A CB -1.203 17.882 19.000 0.142 0.000 0.823 12 A HN 0.490 nan 8.150 nan 0.000 0.442 13 G N -1.043 107.821 108.800 0.107 0.000 2.433 13 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.216 13 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.216 13 G C 1.593 176.533 174.900 0.066 0.000 1.186 13 G CA 1.689 46.837 45.100 0.080 0.000 0.779 13 G HN 0.417 nan 8.290 nan 0.000 0.543 14 T N 1.624 116.223 114.554 0.075 0.000 2.720 14 T HA -0.005 4.344 4.350 -0.002 0.000 0.268 14 T C 2.781 177.542 174.700 0.102 0.000 1.037 14 T CA 1.570 63.717 62.100 0.078 0.000 1.144 14 T CB -0.353 68.567 68.868 0.087 0.000 0.864 14 T HN 0.382 nan 8.240 nan 0.000 0.444 15 A N 0.194 123.091 122.820 0.128 0.000 1.930 15 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 15 A C 2.712 180.327 177.584 0.053 0.000 1.175 15 A CA 1.560 53.659 52.037 0.102 0.000 0.627 15 A CB -1.332 17.731 19.000 0.105 0.000 0.815 15 A HN 0.639 nan 8.150 nan 0.000 0.443 16 C N -0.533 118.792 119.300 0.041 0.000 2.476 16 C HA -0.002 4.457 4.460 -0.002 0.000 0.278 16 C C 2.556 177.538 174.990 -0.014 0.000 1.274 16 C CA 0.986 60.003 59.018 -0.001 0.000 1.713 16 C CB -1.353 26.386 27.740 -0.003 0.000 2.039 16 C HN 0.593 nan 8.230 nan 0.000 0.484 17 I N 1.046 121.619 120.570 0.004 0.000 2.163 17 I HA -0.222 3.947 4.170 -0.002 0.000 0.243 17 I C 2.644 178.762 176.117 0.002 0.000 1.085 17 I CA 1.797 63.096 61.300 -0.001 0.000 1.347 17 I CB -0.519 37.483 38.000 0.003 0.000 1.044 17 I HN 0.388 nan 8.210 nan 0.000 0.408 18 K N 0.074 120.484 120.400 0.016 0.000 2.147 18 K HA -0.115 4.204 4.320 -0.002 0.000 0.205 18 K C 2.096 178.698 176.600 0.003 0.000 1.049 18 K CA 1.728 58.025 56.287 0.017 0.000 0.936 18 K CB -0.379 32.145 32.500 0.040 0.000 0.722 18 K HN 0.359 nan 8.250 nan 0.000 0.446 19 T N 1.789 116.338 114.554 -0.008 0.000 2.777 19 T HA -0.082 4.267 4.350 -0.002 0.000 0.266 19 T C 1.960 176.632 174.700 -0.046 0.000 1.040 19 T CA 1.157 63.230 62.100 -0.046 0.000 1.141 19 T CB -0.060 68.752 68.868 -0.093 0.000 0.868 19 T HN 0.164 nan 8.240 nan 0.000 0.444 20 M N 0.524 120.117 119.600 -0.011 0.000 2.067 20 M HA 0.000 4.479 4.480 -0.002 0.000 0.260 20 M C 2.284 178.648 176.300 0.108 0.000 1.069 20 M CA 1.661 57.011 55.300 0.084 0.000 1.117 20 M CB -0.633 31.975 32.600 0.014 0.000 1.334 20 M HN 0.193 nan 8.290 nan 0.000 0.407 21 L N -0.861 120.385 121.223 0.039 0.000 2.093 21 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 21 L C 2.428 179.298 176.870 0.000 0.000 1.085 21 L CA 1.160 56.015 54.840 0.025 0.000 0.755 21 L CB -0.977 41.086 42.059 0.007 0.000 0.904 21 L HN 0.320 nan 8.230 nan 0.000 0.435 22 T N -0.823 113.720 114.554 -0.019 0.000 2.904 22 T HA -0.058 4.291 4.350 -0.002 0.000 0.267 22 T C 1.664 176.305 174.700 -0.099 0.000 1.059 22 T CA 0.987 63.062 62.100 -0.042 0.000 1.137 22 T CB -0.073 68.778 68.868 -0.027 0.000 0.879 22 T HN 0.323 nan 8.240 nan 0.000 0.467 23 N N -0.126 118.467 118.700 -0.178 0.000 2.432 23 N HA 0.065 4.804 4.740 -0.002 0.000 0.174 23 N C 0.366 175.450 175.510 -0.710 0.000 1.037 23 N CA 0.711 53.490 53.050 -0.452 0.000 0.892 23 N CB 0.321 38.451 38.487 -0.595 0.000 1.049 23 N HN 0.452 nan 8.380 nan 0.000 0.442 24 Y N 0.201 120.507 120.300 0.009 0.000 2.641 24 Y HA 0.338 4.887 4.550 -0.002 0.000 0.248 24 Y C 1.861 177.769 175.900 0.013 0.000 1.170 24 Y CA -0.382 57.729 58.100 0.018 0.000 1.201 24 Y CB 0.171 38.642 38.460 0.017 0.000 1.232 24 Y HN -0.084 nan 8.280 nan 0.000 0.537 25 G N 1.473 110.313 108.800 0.068 0.000 3.376 25 G HA2 -0.542 3.417 3.960 -0.002 0.000 0.286 25 G HA3 -0.542 3.417 3.960 -0.002 0.000 0.286 25 G C 1.196 176.133 174.900 0.062 0.000 0.909 25 G CA 2.094 47.223 45.100 0.048 0.000 0.769 25 G HN 0.438 nan 8.290 nan 0.000 1.194 26 D N 0.782 121.214 120.400 0.052 0.000 2.312 26 D HA 0.293 4.933 4.640 -0.002 0.000 0.211 26 D C 2.605 178.945 176.300 0.066 0.000 0.964 26 D CA 1.450 55.479 54.000 0.049 0.000 0.877 26 D CB -0.549 40.273 40.800 0.037 0.000 0.924 26 D HN 0.505 nan 8.370 nan 0.000 0.515 27 A N -0.446 122.431 122.820 0.095 0.000 2.121 27 A HA -0.054 4.265 4.320 -0.002 0.000 0.218 27 A C 0.804 178.443 177.584 0.091 0.000 1.154 27 A CA 0.668 52.769 52.037 0.108 0.000 0.679 27 A CB -0.071 19.018 19.000 0.149 0.000 0.795 27 A HN 0.190 nan 8.150 nan 0.000 0.458 28 N N -0.771 117.976 118.700 0.078 0.000 2.262 28 N HA 0.310 5.049 4.740 -0.002 0.000 0.295 28 N C -1.301 174.233 175.510 0.040 0.000 1.161 28 N CA -0.437 52.645 53.050 0.053 0.000 0.767 28 N CB 1.648 40.160 38.487 0.042 0.000 1.499 28 N HN 0.360 nan 8.380 nan 0.000 0.476 29 E N 1.819 122.038 120.200 0.032 0.000 2.113 29 E HA 0.318 4.667 4.350 -0.002 0.000 0.273 29 E C -0.925 175.693 176.600 0.029 0.000 0.924 29 E CA -0.592 55.825 56.400 0.028 0.000 0.764 29 E CB 0.700 30.418 29.700 0.030 0.000 1.104 29 E HN 0.351 nan 8.360 nan 0.000 0.406 30 I N 5.135 125.715 120.570 0.017 0.000 2.339 30 I HA 0.295 4.464 4.170 -0.002 0.000 0.290 30 I C -0.339 175.778 176.117 0.000 0.000 0.994 30 I CA -0.881 60.426 61.300 0.010 0.000 1.191 30 I CB 1.204 39.202 38.000 -0.003 0.000 1.343 30 I HN 0.293 nan 8.210 nan 0.000 0.458 31 V N 7.213 127.140 119.914 0.022 0.000 2.448 31 V HA 0.527 4.647 4.120 -0.002 0.000 0.295 31 V C -0.006 176.057 176.094 -0.051 0.000 1.025 31 V CA -0.702 61.592 62.300 -0.010 0.000 0.859 31 V CB 2.531 34.416 31.823 0.103 0.000 0.988 31 V HN 0.439 nan 8.190 nan 0.000 0.431 32 V N 5.062 124.869 119.914 -0.178 0.000 2.555 32 V HA 0.605 4.724 4.120 -0.002 0.000 0.302 32 V C -0.894 175.027 176.094 -0.289 0.000 1.038 32 V CA -0.578 61.645 62.300 -0.128 0.000 0.887 32 V CB 1.770 33.550 31.823 -0.071 0.000 0.991 32 V HN 0.683 nan 8.190 nan 0.000 0.434 33 F N 2.213 122.219 119.950 0.093 0.000 2.529 33 F HA 0.609 5.135 4.527 -0.002 0.000 0.320 33 F C -0.090 175.753 175.800 0.072 0.000 1.118 33 F CA -0.468 57.587 58.000 0.093 0.000 0.915 33 F CB 1.905 40.932 39.000 0.046 0.000 1.161 33 F HN 0.416 nan 8.300 nan 0.000 0.445 34 D N 2.639 123.177 120.400 0.231 0.000 2.936 34 D HA 0.092 4.731 4.640 -0.002 0.000 0.238 34 D C 0.180 176.563 176.300 0.138 0.000 1.248 34 D CA -0.271 53.824 54.000 0.158 0.000 0.903 34 D CB 2.025 42.885 40.800 0.101 0.000 1.544 34 D HN 0.813 nan 8.370 nan 0.000 0.543 35 Q N 2.267 122.139 119.800 0.120 0.000 2.369 35 Q HA -0.057 4.282 4.340 -0.002 0.000 0.206 35 Q C 0.374 176.411 176.000 0.062 0.000 0.963 35 Q CA 0.491 56.345 55.803 0.085 0.000 0.894 35 Q CB 0.243 29.019 28.738 0.063 0.000 0.965 35 Q HN 0.147 nan 8.270 nan 0.000 0.475 36 N N 1.035 119.778 118.700 0.071 0.000 2.405 36 N HA 0.049 4.788 4.740 -0.002 0.000 0.269 36 N C 0.131 175.675 175.510 0.056 0.000 1.249 36 N CA 0.271 53.361 53.050 0.065 0.000 0.974 36 N CB 1.373 39.916 38.487 0.093 0.000 1.204 36 N HN 0.200 nan 8.380 nan 0.000 0.565 37 S N -1.227 114.506 115.700 0.055 0.000 2.554 37 S HA 0.232 4.701 4.470 -0.002 0.000 0.226 37 S C -0.415 174.195 174.600 0.016 0.000 0.980 37 S CA -0.474 57.746 58.200 0.033 0.000 0.939 37 S CB -0.925 62.294 63.200 0.031 0.000 0.832 37 S HN 0.753 nan 8.310 nan 0.000 0.486 38 N N 0.550 119.278 118.700 0.046 0.000 2.598 38 N HA 0.615 5.354 4.740 -0.002 0.000 0.263 38 N C -1.176 174.394 175.510 0.100 0.000 1.254 38 N CA -1.089 51.977 53.050 0.027 0.000 0.863 38 N CB 1.004 39.500 38.487 0.015 0.000 1.586 38 N HN 0.319 nan 8.380 nan 0.000 0.491 39 I N -3.125 117.500 120.570 0.091 0.000 2.994 39 I HA 0.768 4.937 4.170 -0.002 0.000 0.306 39 I C 0.008 176.142 176.117 0.029 0.000 1.195 39 I CA -0.567 60.761 61.300 0.048 0.000 1.001 39 I CB 2.382 40.362 38.000 -0.032 0.000 1.244 39 I HN 1.123 nan 8.210 nan 0.000 0.437 40 S N 1.650 117.232 115.700 -0.197 0.000 3.171 40 S HA -0.253 4.216 4.470 -0.002 0.000 0.279 40 S C -0.099 174.398 174.600 -0.171 0.000 1.294 40 S CA 0.497 58.426 58.200 -0.452 0.000 1.077 40 S CB -2.648 59.941 63.200 -1.018 0.000 1.298 40 S HN 1.250 nan 8.310 nan 0.000 0.666 41 F N 3.602 123.386 119.950 -0.277 0.000 2.541 41 F HA 0.534 5.060 4.527 -0.002 0.000 0.378 41 F C 0.533 176.326 175.800 -0.011 0.000 1.068 41 F CA -0.767 56.923 58.000 -0.516 0.000 1.199 41 F CB 0.324 39.075 39.000 -0.414 0.000 1.091 41 F HN 0.330 nan 8.300 nan 0.000 0.555 42 L N 7.925 128.740 121.223 -0.680 0.000 2.407 42 L HA 0.163 4.502 4.340 -0.002 0.000 0.282 42 L C 1.664 178.087 176.870 -0.745 0.000 1.110 42 L CA 0.058 54.625 54.840 -0.455 0.000 0.863 42 L CB 0.334 42.203 42.059 -0.318 0.000 1.207 42 L HN 0.958 nan 8.230 nan 0.000 0.454 43 G N 1.683 110.282 108.800 -0.335 0.000 2.475 43 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.220 43 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.220 43 G C 1.625 176.470 174.900 -0.091 0.000 1.125 43 G CA 1.020 46.031 45.100 -0.148 0.000 0.755 43 G HN 0.716 nan 8.290 nan 0.000 0.565 44 S N 0.376 116.014 115.700 -0.102 0.000 2.440 44 S HA 0.028 4.497 4.470 -0.002 0.000 0.238 44 S C 2.320 176.892 174.600 -0.047 0.000 1.010 44 S CA 1.334 59.512 58.200 -0.037 0.000 0.972 44 S CB -0.512 62.648 63.200 -0.066 0.000 0.774 44 S HN 0.435 nan 8.310 nan 0.000 0.501 45 G N 0.900 109.622 108.800 -0.130 0.000 2.572 45 G HA2 0.020 3.979 3.960 -0.002 0.000 0.216 45 G HA3 0.020 3.979 3.960 -0.002 0.000 0.216 45 G C 1.215 176.209 174.900 0.157 0.000 1.133 45 G CA 0.484 45.557 45.100 -0.045 0.000 0.791 45 G HN 0.502 nan 8.290 nan 0.000 0.538 46 M N 0.897 120.612 119.600 0.192 0.000 2.080 46 M HA -0.069 4.410 4.480 -0.002 0.000 0.260 46 M C 2.781 179.175 176.300 0.158 0.000 1.068 46 M CA 1.912 57.397 55.300 0.309 0.000 1.109 46 M CB -0.086 32.676 32.600 0.270 0.000 1.342 46 M HN 0.286 nan 8.290 nan 0.000 0.405 47 A N 0.276 123.139 122.820 0.072 0.000 1.930 47 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 47 A C 1.975 179.563 177.584 0.006 0.000 1.175 47 A CA 1.364 53.392 52.037 -0.013 0.000 0.627 47 A CB -0.946 18.046 19.000 -0.013 0.000 0.815 47 A HN 0.596 nan 8.150 nan 0.000 0.443 48 L N -2.191 119.067 121.223 0.058 0.000 2.046 48 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 48 L C 2.619 179.584 176.870 0.159 0.000 1.077 48 L CA 1.449 56.328 54.840 0.066 0.000 0.747 48 L CB -0.575 41.508 42.059 0.041 0.000 0.896 48 L HN 0.715 nan 8.230 nan 0.000 0.432 49 W N 1.492 122.790 121.300 -0.002 0.000 2.353 49 W HA -0.178 4.481 4.660 -0.002 0.000 0.319 49 W C 2.395 178.902 176.519 -0.019 0.000 1.207 49 W CA 1.370 58.731 57.345 0.026 0.000 1.291 49 W CB -0.730 28.787 29.460 0.095 0.000 1.159 49 W HN -0.007 nan 8.180 nan 0.000 0.478 50 I N 0.608 121.210 120.570 0.053 0.000 2.127 50 I HA -0.242 3.927 4.170 -0.002 0.000 0.241 50 I C 2.458 178.503 176.117 -0.120 0.000 1.075 50 I CA 1.866 63.050 61.300 -0.193 0.000 1.334 50 I CB -1.384 36.339 38.000 -0.462 0.000 1.040 50 I HN 0.109 nan 8.210 nan 0.000 0.405 51 G N -0.071 108.669 108.800 -0.099 0.000 2.708 51 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.210 51 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.210 51 G C 0.447 175.355 174.900 0.013 0.000 1.141 51 G CA 0.030 45.094 45.100 -0.061 0.000 0.788 51 G HN 0.621 nan 8.290 nan 0.000 0.531 52 E N -0.934 119.306 120.200 0.066 0.000 2.271 52 E HA -0.244 4.105 4.350 -0.002 0.000 0.223 52 E C 0.901 177.542 176.600 0.067 0.000 1.223 52 E CA 0.458 56.916 56.400 0.097 0.000 0.704 52 E CB -1.312 28.436 29.700 0.081 0.000 1.194 52 E HN 0.663 nan 8.360 nan 0.000 0.375 53 Q N -0.535 119.300 119.800 0.057 0.000 2.396 53 Q HA 0.192 4.531 4.340 -0.002 0.000 0.209 53 Q C 1.252 177.268 176.000 0.027 0.000 0.906 53 Q CA 0.732 56.553 55.803 0.031 0.000 0.927 53 Q CB 0.492 29.236 28.738 0.011 0.000 1.069 53 Q HN 0.581 nan 8.270 nan 0.000 0.523 54 I N -4.899 115.694 120.570 0.038 0.000 2.892 54 I HA 0.643 4.812 4.170 -0.002 0.000 0.306 54 I C 0.736 176.859 176.117 0.011 0.000 1.078 54 I CA -0.898 60.406 61.300 0.007 0.000 1.032 54 I CB 1.455 39.439 38.000 -0.026 0.000 1.229 54 I HN -0.230 nan 8.210 nan 0.000 0.435 55 A N 3.234 126.044 122.820 -0.018 0.000 1.851 55 A HA 0.363 4.682 4.320 -0.002 0.000 0.216 55 A C 1.222 178.775 177.584 -0.052 0.000 1.195 55 A CA 1.917 53.947 52.037 -0.011 0.000 0.622 55 A CB -1.073 17.916 19.000 -0.019 0.000 0.831 55 A HN 1.187 nan 8.150 nan 0.000 0.444 56 G N -3.209 105.468 108.800 -0.205 0.000 2.772 56 G HA2 0.457 4.416 3.960 -0.002 0.000 0.284 56 G HA3 0.457 4.416 3.960 -0.002 0.000 0.284 56 G C -2.635 171.795 174.900 -0.784 0.000 1.217 56 G CA 0.412 45.208 45.100 -0.506 0.000 0.831 56 G HN 0.013 nan 8.290 nan 0.000 0.523 57 P HA 0.158 nan 4.420 nan 0.000 0.267 57 P C 0.876 178.113 177.300 -0.105 0.000 1.289 57 P CA 0.388 63.155 63.100 -0.555 0.000 0.866 57 P CB 1.132 32.450 31.700 -0.636 0.000 1.309 58 E N 1.548 121.696 120.200 -0.088 0.000 2.048 58 E HA -0.180 4.169 4.350 -0.002 0.000 0.202 58 E C 1.922 178.569 176.600 0.078 0.000 1.021 58 E CA 2.003 58.417 56.400 0.022 0.000 0.825 58 E CB -0.995 28.695 29.700 -0.017 0.000 0.756 58 E HN 0.196 nan 8.360 nan 0.000 0.454 59 G N 0.094 108.900 108.800 0.009 0.000 2.956 59 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.207 59 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.207 59 G C 1.173 176.078 174.900 0.009 0.000 1.162 59 G CA -0.097 45.015 45.100 0.021 0.000 0.796 59 G HN 0.217 nan 8.290 nan 0.000 0.527 60 L N -0.556 120.649 121.223 -0.030 0.000 2.599 60 L HA 0.330 4.669 4.340 -0.002 0.000 0.230 60 L C -0.081 176.591 176.870 -0.330 0.000 1.141 60 L CA 0.024 54.741 54.840 -0.205 0.000 0.877 60 L CB -0.100 41.794 42.059 -0.275 0.000 1.009 60 L HN 0.073 nan 8.230 nan 0.000 0.447 61 F N -1.396 118.580 119.950 0.042 0.000 2.495 61 F HA 0.244 4.770 4.527 -0.001 0.000 0.327 61 F C 0.536 176.353 175.800 0.030 0.000 1.103 61 F CA -0.864 57.128 58.000 -0.013 0.000 0.949 61 F CB 1.201 40.148 39.000 -0.089 0.000 1.142 61 F HN -0.070 nan 8.300 nan 0.000 0.457 62 Y N -0.577 119.823 120.300 0.167 0.000 2.527 62 Y HA 0.607 5.156 4.550 -0.002 0.000 0.247 62 Y C 0.133 176.081 175.900 0.081 0.000 1.138 62 Y CA -0.498 57.656 58.100 0.091 0.000 1.228 62 Y CB 0.310 38.799 38.460 0.049 0.000 1.252 62 Y HN 0.432 nan 8.280 nan 0.000 0.531 63 S N 0.437 116.038 115.700 -0.164 0.000 2.636 63 S HA 0.640 5.109 4.470 -0.002 0.000 0.268 63 S C -2.274 172.262 174.600 -0.108 0.000 1.159 63 S CA -0.173 57.966 58.200 -0.102 0.000 0.815 63 S CB 1.637 64.765 63.200 -0.120 0.000 1.130 63 S HN 0.526 nan 8.310 nan 0.000 0.471 64 D N 0.321 120.672 120.400 -0.083 0.000 2.692 64 D HA 0.291 4.930 4.640 -0.002 0.000 0.290 64 D C 0.403 176.655 176.300 -0.079 0.000 1.281 64 D CA -0.728 53.216 54.000 -0.094 0.000 0.804 64 D CB 0.424 41.153 40.800 -0.118 0.000 1.331 64 D HN 0.495 nan 8.370 nan 0.000 0.432 65 K N -0.149 120.200 120.400 -0.085 0.000 2.034 65 K HA -0.240 4.079 4.320 -0.002 0.000 0.214 65 K C 1.464 178.015 176.600 -0.082 0.000 1.051 65 K CA 2.169 58.406 56.287 -0.084 0.000 0.931 65 K CB -0.089 32.357 32.500 -0.089 0.000 0.715 65 K HN 0.511 nan 8.250 nan 0.000 0.446 66 E N 0.669 120.822 120.200 -0.079 0.000 2.110 66 E HA -0.259 4.091 4.350 -0.002 0.000 0.193 66 E C 1.917 178.483 176.600 -0.057 0.000 0.988 66 E CA 1.456 57.814 56.400 -0.070 0.000 0.804 66 E CB -0.397 29.264 29.700 -0.065 0.000 0.745 66 E HN 0.603 nan 8.360 nan 0.000 0.458 67 E N 1.017 121.187 120.200 -0.049 0.000 2.072 67 E HA -0.109 4.240 4.350 -0.002 0.000 0.191 67 E C 2.366 178.947 176.600 -0.032 0.000 0.985 67 E CA 0.570 56.950 56.400 -0.033 0.000 0.801 67 E CB 0.014 29.702 29.700 -0.020 0.000 0.750 67 E HN 0.235 nan 8.360 nan 0.000 0.452 68 L N 0.582 121.781 121.223 -0.040 0.000 2.056 68 L HA -0.137 4.202 4.340 -0.002 0.000 0.207 68 L C 2.455 179.294 176.870 -0.051 0.000 1.078 68 L CA 1.198 56.015 54.840 -0.039 0.000 0.749 68 L CB -0.398 41.634 42.059 -0.045 0.000 0.901 68 L HN 0.169 nan 8.230 nan 0.000 0.433 69 E N 0.146 120.305 120.200 -0.069 0.000 2.072 69 E HA -0.184 4.165 4.350 -0.002 0.000 0.191 69 E C 2.275 178.840 176.600 -0.059 0.000 0.985 69 E CA 1.562 57.914 56.400 -0.079 0.000 0.801 69 E CB -0.075 29.565 29.700 -0.101 0.000 0.750 69 E HN 0.503 nan 8.360 nan 0.000 0.452 70 S N 0.836 116.506 115.700 -0.050 0.000 2.442 70 S HA -0.077 4.392 4.470 -0.002 0.000 0.236 70 S C 1.951 176.534 174.600 -0.030 0.000 1.007 70 S CA 0.586 58.763 58.200 -0.038 0.000 0.965 70 S CB -0.274 62.906 63.200 -0.034 0.000 0.773 70 S HN 0.170 nan 8.310 nan 0.000 0.504 71 L N 0.533 121.739 121.223 -0.028 0.000 2.395 71 L HA 0.253 4.592 4.340 -0.002 0.000 0.218 71 L C 2.015 178.874 176.870 -0.019 0.000 1.130 71 L CA 0.729 55.558 54.840 -0.019 0.000 0.826 71 L CB -0.280 41.770 42.059 -0.014 0.000 0.941 71 L HN 0.666 nan 8.230 nan 0.000 0.451 72 G N -1.104 107.679 108.800 -0.028 0.000 2.273 72 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.162 72 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.162 72 G C 0.164 175.043 174.900 -0.034 0.000 1.006 72 G CA -0.182 44.902 45.100 -0.026 0.000 0.704 72 G HN 0.369 nan 8.290 nan 0.000 0.487 73 A N 0.166 122.958 122.820 -0.047 0.000 2.295 73 A HA 0.780 5.099 4.320 -0.002 0.000 0.318 73 A C 0.223 177.744 177.584 -0.105 0.000 1.134 73 A CA -0.009 51.991 52.037 -0.062 0.000 0.827 73 A CB 0.922 19.887 19.000 -0.057 0.000 1.136 73 A HN 0.500 nan 8.150 nan 0.000 0.493 74 K N 1.538 121.861 120.400 -0.129 0.000 2.248 74 K HA 0.525 4.844 4.320 -0.002 0.000 0.281 74 K C -1.472 174.940 176.600 -0.313 0.000 1.054 74 K CA -0.241 55.909 56.287 -0.229 0.000 0.903 74 K CB 0.766 33.147 32.500 -0.198 0.000 1.077 74 K HN 0.384 nan 8.250 nan 0.000 0.474 75 V N 5.906 125.589 119.914 -0.384 0.000 2.409 75 V HA 0.273 4.392 4.120 -0.002 0.000 0.291 75 V C -1.257 174.568 176.094 -0.450 0.000 1.020 75 V CA -0.801 61.294 62.300 -0.341 0.000 0.848 75 V CB 0.966 32.671 31.823 -0.196 0.000 0.990 75 V HN 0.653 nan 8.190 nan 0.000 0.430 76 Y N 4.826 124.930 120.300 -0.327 0.000 2.491 76 Y HA 0.532 5.082 4.550 -0.002 0.000 0.334 76 Y C 0.438 176.274 175.900 -0.108 0.000 0.969 76 Y CA -0.710 57.244 58.100 -0.243 0.000 1.241 76 Y CB 1.113 39.370 38.460 -0.338 0.000 1.105 76 Y HN 0.424 nan 8.280 nan 0.000 0.503 77 M N 1.636 121.261 119.600 0.042 0.000 2.291 77 M HA 0.157 4.636 4.480 -0.002 0.000 0.324 77 M C 0.754 177.100 176.300 0.076 0.000 1.148 77 M CA -0.170 55.158 55.300 0.046 0.000 1.104 77 M CB 0.613 33.213 32.600 -0.001 0.000 1.483 77 M HN 0.740 nan 8.290 nan 0.000 0.467 78 E N -0.239 120.004 120.200 0.072 0.000 2.586 78 E HA -0.157 4.192 4.350 -0.002 0.000 0.259 78 E C -0.875 175.777 176.600 0.087 0.000 1.107 78 E CA 0.423 56.862 56.400 0.065 0.000 0.754 78 E CB -1.228 28.498 29.700 0.044 0.000 1.335 78 E HN 0.555 nan 8.360 nan 0.000 0.411 79 S N 1.319 117.100 115.700 0.134 0.000 2.532 79 S HA 0.270 4.739 4.470 -0.002 0.000 0.256 79 S C -2.189 172.502 174.600 0.153 0.000 1.298 79 S CA -0.982 57.313 58.200 0.160 0.000 1.166 79 S CB 1.352 64.708 63.200 0.260 0.000 1.022 79 S HN 0.065 nan 8.310 nan 0.000 0.480 80 P HA 0.142 nan 4.420 nan 0.000 0.276 80 P C -0.383 176.916 177.300 -0.002 0.000 1.243 80 P CA -0.211 62.920 63.100 0.052 0.000 0.768 80 P CB 0.820 32.538 31.700 0.030 0.000 0.856 81 V N 5.540 125.441 119.914 -0.022 0.000 2.470 81 V HA 0.004 4.123 4.120 -0.002 0.000 0.276 81 V C 1.720 177.795 176.094 -0.031 0.000 1.040 81 V CA 0.563 62.795 62.300 -0.113 0.000 1.008 81 V CB 0.269 32.013 31.823 -0.132 0.000 0.990 81 V HN 0.558 nan 8.190 nan 0.000 0.477 82 Q N 3.004 122.775 119.800 -0.048 0.000 2.396 82 Q HA 0.179 4.518 4.340 -0.002 0.000 0.209 82 Q C 0.564 176.564 176.000 0.000 0.000 0.906 82 Q CA 0.446 56.242 55.803 -0.012 0.000 0.927 82 Q CB 0.917 29.645 28.738 -0.017 0.000 1.069 82 Q HN 0.837 nan 8.270 nan 0.000 0.523 83 S N -0.334 115.352 115.700 -0.023 0.000 2.565 83 S HA 0.609 5.078 4.470 -0.002 0.000 0.269 83 S C -1.363 173.204 174.600 -0.054 0.000 1.153 83 S CA -0.960 57.234 58.200 -0.010 0.000 0.835 83 S CB 1.710 64.901 63.200 -0.015 0.000 1.122 83 S HN 0.044 nan 8.310 nan 0.000 0.462 84 I N 1.910 122.438 120.570 -0.069 0.000 2.582 84 I HA 0.506 4.675 4.170 -0.002 0.000 0.292 84 I C -1.158 174.786 176.117 -0.287 0.000 1.066 84 I CA -0.322 60.838 61.300 -0.232 0.000 1.053 84 I CB 1.900 39.641 38.000 -0.432 0.000 1.241 84 I HN 0.881 nan 8.210 nan 0.000 0.421 85 D N 5.069 125.319 120.400 -0.250 0.000 2.460 85 D HA 0.230 4.869 4.640 -0.002 0.000 0.232 85 D C 0.369 176.570 176.300 -0.165 0.000 1.079 85 D CA -0.356 53.559 54.000 -0.143 0.000 0.864 85 D CB 0.677 41.424 40.800 -0.089 0.000 1.048 85 D HN 0.333 nan 8.370 nan 0.000 0.523 86 Y N 1.415 121.768 120.300 0.088 0.000 2.421 86 Y HA -0.088 4.461 4.550 -0.001 0.000 0.292 86 Y C 1.814 177.732 175.900 0.030 0.000 1.136 86 Y CA 0.539 58.702 58.100 0.104 0.000 1.255 86 Y CB 0.293 38.816 38.460 0.105 0.000 0.991 86 Y HN 0.334 nan 8.280 nan 0.000 0.552 87 D N -0.328 120.141 120.400 0.114 0.000 2.144 87 D HA -0.026 4.613 4.640 -0.002 0.000 0.207 87 D C 2.143 178.422 176.300 -0.036 0.000 0.970 87 D CA 1.331 55.356 54.000 0.042 0.000 0.853 87 D CB -0.378 40.445 40.800 0.038 0.000 1.007 87 D HN 0.251 nan 8.370 nan 0.000 0.469 88 A N 0.344 123.122 122.820 -0.071 0.000 2.208 88 A HA -0.012 4.307 4.320 -0.002 0.000 0.209 88 A C 0.424 177.867 177.584 -0.235 0.000 1.161 88 A CA 0.179 52.142 52.037 -0.123 0.000 0.782 88 A CB -0.372 18.566 19.000 -0.104 0.000 0.816 88 A HN 0.211 nan 8.150 nan 0.000 0.477 89 K N 0.549 120.773 120.400 -0.293 0.000 3.419 89 K HA -0.149 4.170 4.320 -0.002 0.000 0.272 89 K C -0.237 175.845 176.600 -0.864 0.000 0.973 89 K CA 0.876 56.729 56.287 -0.724 0.000 0.749 89 K CB -2.393 29.614 32.500 -0.822 0.000 1.403 89 K HN 0.778 nan 8.250 nan 0.000 0.456 90 T N -3.000 111.354 114.554 -0.333 0.000 2.903 90 T HA 0.705 5.054 4.350 -0.002 0.000 0.299 90 T C -0.085 174.611 174.700 -0.007 0.000 1.093 90 T CA -0.501 61.516 62.100 -0.139 0.000 1.002 90 T CB 2.383 71.160 68.868 -0.150 0.000 1.127 90 T HN 0.334 nan 8.240 nan 0.000 0.488 91 V N -0.697 119.205 119.914 -0.021 0.000 2.715 91 V HA 0.907 5.027 4.120 -0.002 0.000 0.310 91 V C -0.553 175.413 176.094 -0.213 0.000 1.054 91 V CA -0.662 61.554 62.300 -0.140 0.000 0.928 91 V CB 1.779 33.461 31.823 -0.235 0.000 1.007 91 V HN 1.077 nan 8.190 nan 0.000 0.437 92 T N 3.741 118.168 114.554 -0.212 0.000 2.833 92 T HA 0.809 5.158 4.350 -0.002 0.000 0.297 92 T C -0.022 174.546 174.700 -0.219 0.000 1.015 92 T CA 0.147 62.132 62.100 -0.193 0.000 0.963 92 T CB 1.053 69.850 68.868 -0.119 0.000 0.955 92 T HN 1.368 nan 8.240 nan 0.000 0.449 93 A N 3.237 125.900 122.820 -0.262 0.000 2.330 93 A HA 0.813 5.132 4.320 -0.002 0.000 0.329 93 A C -0.554 176.989 177.584 -0.068 0.000 1.135 93 A CA -0.765 51.132 52.037 -0.234 0.000 0.817 93 A CB 0.918 19.633 19.000 -0.475 0.000 1.269 93 A HN 0.701 nan 8.150 nan 0.000 0.469 94 L N 2.933 124.139 121.223 -0.029 0.000 2.315 94 L HA 0.385 4.724 4.340 -0.002 0.000 0.278 94 L C -0.937 175.951 176.870 0.030 0.000 1.088 94 L CA 0.004 54.847 54.840 0.006 0.000 0.899 94 L CB 0.225 42.287 42.059 0.005 0.000 1.277 94 L HN 0.410 nan 8.230 nan 0.000 0.431 95 V N 4.830 124.763 119.914 0.032 0.000 2.318 95 V HA 0.287 4.406 4.120 -0.002 0.000 0.271 95 V C -0.032 176.093 176.094 0.051 0.000 1.030 95 V CA -0.716 61.606 62.300 0.037 0.000 0.844 95 V CB 0.900 32.693 31.823 -0.050 0.000 1.015 95 V HN 0.704 nan 8.190 nan 0.000 0.460 96 D N 4.636 125.067 120.400 0.052 0.000 2.718 96 D HA -0.181 4.458 4.640 -0.002 0.000 0.242 96 D C 1.361 177.681 176.300 0.033 0.000 1.123 96 D CA 1.414 55.440 54.000 0.042 0.000 0.690 96 D CB -1.066 39.761 40.800 0.046 0.000 1.059 96 D HN 1.277 nan 8.370 nan 0.000 0.429 97 G N -0.492 108.324 108.800 0.027 0.000 2.228 97 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.270 97 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.270 97 G C 0.380 175.292 174.900 0.020 0.000 0.976 97 G CA 1.249 46.361 45.100 0.020 0.000 0.636 97 G HN 0.535 nan 8.290 nan 0.000 0.542 98 K N 0.199 120.616 120.400 0.028 0.000 2.267 98 K HA 0.452 4.771 4.320 -0.002 0.000 0.246 98 K C -0.339 176.281 176.600 0.034 0.000 0.954 98 K CA -1.092 55.212 56.287 0.029 0.000 0.824 98 K CB 0.903 33.425 32.500 0.037 0.000 1.167 98 K HN 0.052 nan 8.250 nan 0.000 0.431 99 N N 1.731 120.444 118.700 0.022 0.000 2.518 99 N HA 0.025 4.765 4.740 -0.002 0.000 0.266 99 N C -0.892 174.646 175.510 0.046 0.000 1.196 99 N CA 0.140 53.198 53.050 0.013 0.000 0.947 99 N CB 0.549 39.026 38.487 -0.015 0.000 1.098 99 N HN 0.511 nan 8.380 nan 0.000 0.450 100 H N 0.299 119.319 119.070 -0.084 0.000 2.744 100 H HA 0.437 4.992 4.556 -0.002 0.000 0.339 100 H C -1.407 173.850 175.328 -0.118 0.000 1.004 100 H CA -0.662 55.333 56.048 -0.089 0.000 1.257 100 H CB 0.654 30.345 29.762 -0.119 0.000 1.552 100 H HN 0.098 nan 8.280 nan 0.000 0.522 101 V N 4.960 124.581 119.914 -0.489 0.000 2.370 101 V HA 0.257 4.376 4.120 -0.002 0.000 0.279 101 V C -0.018 175.807 176.094 -0.448 0.000 1.029 101 V CA -0.575 61.507 62.300 -0.364 0.000 0.870 101 V CB 1.091 32.782 31.823 -0.221 0.000 0.984 101 V HN 0.777 nan 8.190 nan 0.000 0.451 102 E N 2.860 122.924 120.200 -0.227 0.000 2.176 102 E HA 0.526 4.875 4.350 -0.002 0.000 0.267 102 E C -0.406 176.204 176.600 0.018 0.000 0.893 102 E CA -0.256 56.131 56.400 -0.021 0.000 0.761 102 E CB 1.722 31.598 29.700 0.293 0.000 1.133 102 E HN 0.711 nan 8.360 nan 0.000 0.409 103 T N 3.670 118.222 114.554 -0.003 0.000 2.918 103 T HA 0.497 4.846 4.350 -0.002 0.000 0.283 103 T C -0.940 173.778 174.700 0.029 0.000 1.001 103 T CA -0.222 61.833 62.100 -0.075 0.000 1.041 103 T CB 0.256 69.052 68.868 -0.119 0.000 1.028 103 T HN 0.446 nan 8.240 nan 0.000 0.511 104 Y N -1.260 119.019 120.300 -0.035 0.000 2.625 104 Y HA 0.597 5.146 4.550 -0.002 0.000 0.338 104 Y C -0.098 175.787 175.900 -0.025 0.000 1.123 104 Y CA -1.367 56.720 58.100 -0.022 0.000 1.046 104 Y CB 0.877 39.321 38.460 -0.027 0.000 1.299 104 Y HN 0.432 nan 8.280 nan 0.000 0.464 105 D N 0.466 120.993 120.400 0.213 0.000 2.379 105 D HA 0.147 4.786 4.640 -0.002 0.000 0.218 105 D C -0.508 175.964 176.300 0.287 0.000 1.006 105 D CA 0.824 54.903 54.000 0.131 0.000 0.893 105 D CB 0.606 41.438 40.800 0.054 0.000 1.019 105 D HN 0.526 nan 8.370 nan 0.000 0.503 106 K N 0.528 121.125 120.400 0.329 0.000 2.468 106 K HA 0.447 4.766 4.320 -0.002 0.000 0.252 106 K C -1.427 175.156 176.600 -0.028 0.000 0.932 106 K CA -0.812 55.611 56.287 0.227 0.000 0.794 106 K CB 3.013 35.619 32.500 0.178 0.000 1.241 106 K HN -0.161 nan 8.250 nan 0.000 0.428 107 L N 3.866 124.945 121.223 -0.240 0.000 2.341 107 L HA 0.572 4.911 4.340 -0.002 0.000 0.278 107 L C -1.404 175.290 176.870 -0.294 0.000 1.005 107 L CA -0.427 54.048 54.840 -0.607 0.000 0.818 107 L CB 1.276 42.647 42.059 -1.147 0.000 1.259 107 L HN 0.601 nan 8.230 nan 0.000 0.418 108 I N 5.601 125.986 120.570 -0.309 0.000 2.448 108 I HA 0.293 4.462 4.170 -0.002 0.000 0.281 108 I C -0.944 175.085 176.117 -0.147 0.000 1.027 108 I CA -0.331 60.893 61.300 -0.126 0.000 1.111 108 I CB 1.072 39.026 38.000 -0.077 0.000 1.236 108 I HN 0.452 nan 8.210 nan 0.000 0.452 109 F N 4.794 124.750 119.950 0.010 0.000 2.438 109 F HA 0.440 4.966 4.527 -0.001 0.000 0.356 109 F C 0.947 176.833 175.800 0.144 0.000 1.099 109 F CA -0.032 58.011 58.000 0.072 0.000 1.185 109 F CB 1.307 40.333 39.000 0.043 0.000 1.115 109 F HN 0.540 nan 8.300 nan 0.000 0.526 110 A N 1.317 124.343 122.820 0.343 0.000 2.843 110 A HA 0.178 4.497 4.320 -0.002 0.000 0.248 110 A C 0.944 178.679 177.584 0.252 0.000 0.904 110 A CA -0.095 52.095 52.037 0.255 0.000 1.091 110 A CB -0.784 18.318 19.000 0.169 0.000 1.208 110 A HN 0.741 nan 8.150 nan 0.000 0.476 111 T N -3.085 111.661 114.554 0.321 0.000 3.160 111 T HA 0.387 4.736 4.350 -0.002 0.000 0.257 111 T C 1.525 176.350 174.700 0.208 0.000 1.147 111 T CA 1.154 63.414 62.100 0.266 0.000 1.064 111 T CB -0.372 68.679 68.868 0.304 0.000 0.949 111 T HN 1.908 nan 8.240 nan 0.000 0.526 112 G N 1.877 110.801 108.800 0.206 0.000 2.596 112 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.295 112 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.295 112 G C 0.121 175.121 174.900 0.167 0.000 1.240 112 G CA 0.708 45.913 45.100 0.174 0.000 0.985 112 G HN 1.616 nan 8.290 nan 0.000 0.555 113 S N -0.905 114.886 115.700 0.151 0.000 2.732 113 S HA 0.769 5.238 4.470 -0.002 0.000 0.293 113 S C -0.661 174.043 174.600 0.174 0.000 1.159 113 S CA 0.404 58.708 58.200 0.174 0.000 0.847 113 S CB 2.160 65.507 63.200 0.245 0.000 1.169 113 S HN 1.721 nan 8.310 nan 0.000 0.501 114 Q N -0.640 119.279 119.800 0.199 0.000 2.421 114 Q HA 0.660 4.999 4.340 -0.002 0.000 0.280 114 Q C -3.122 172.961 176.000 0.138 0.000 1.085 114 Q CA -2.527 53.341 55.803 0.109 0.000 0.807 114 Q CB 1.912 30.792 28.738 0.236 0.000 1.405 114 Q HN 0.445 nan 8.270 nan 0.000 0.419 115 P HA 0.040 nan 4.420 nan 0.000 0.266 115 P C -0.433 176.856 177.300 -0.018 0.000 1.195 115 P CA 0.206 63.274 63.100 -0.053 0.000 0.768 115 P CB 0.778 32.460 31.700 -0.031 0.000 0.838 116 I N 3.010 123.528 120.570 -0.087 0.000 2.529 116 I HA 0.073 4.242 4.170 -0.002 0.000 0.284 116 I C 0.710 176.856 176.117 0.048 0.000 1.082 116 I CA -0.224 61.060 61.300 -0.026 0.000 1.406 116 I CB 0.530 38.484 38.000 -0.078 0.000 1.405 116 I HN 0.215 nan 8.210 nan 0.000 0.548 117 L N 9.700 130.970 121.223 0.079 0.000 2.462 117 L HA 0.556 4.895 4.340 -0.002 0.000 0.255 117 L C -2.340 174.569 176.870 0.064 0.000 1.076 117 L CA -1.544 53.371 54.840 0.125 0.000 0.920 117 L CB 0.226 42.415 42.059 0.218 0.000 1.214 117 L HN 0.306 nan 8.230 nan 0.000 0.472 118 P HA 0.220 nan 4.420 nan 0.000 0.271 118 P C -2.638 174.676 177.300 0.024 0.000 1.238 118 P CA -0.774 62.335 63.100 0.015 0.000 0.794 118 P CB -0.298 31.402 31.700 -0.001 0.000 0.959 119 P HA 0.193 nan 4.420 nan 0.000 0.273 119 P C -0.781 176.528 177.300 0.016 0.000 1.319 119 P CA 0.715 63.826 63.100 0.019 0.000 0.885 119 P CB -0.011 31.697 31.700 0.012 0.000 1.015 120 I N 2.996 123.579 120.570 0.021 0.000 2.447 120 I HA 0.273 4.442 4.170 -0.002 0.000 0.287 120 I C 0.700 176.827 176.117 0.018 0.000 1.023 120 I CA -1.150 60.159 61.300 0.014 0.000 1.083 120 I CB 2.466 40.470 38.000 0.007 0.000 1.245 120 I HN 0.159 nan 8.210 nan 0.000 0.434 121 K N 4.838 125.246 120.400 0.013 0.000 2.484 121 K HA 0.204 4.523 4.320 -0.002 0.000 0.280 121 K C 1.094 177.703 176.600 0.014 0.000 1.013 121 K CA 1.271 57.566 56.287 0.013 0.000 1.029 121 K CB 0.355 32.859 32.500 0.008 0.000 0.902 121 K HN 0.924 nan 8.250 nan 0.000 0.481 122 G N 1.912 110.723 108.800 0.019 0.000 2.179 122 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.260 122 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.260 122 G C -0.037 174.881 174.900 0.031 0.000 0.977 122 G CA 0.162 45.274 45.100 0.020 0.000 0.641 122 G HN 0.904 nan 8.290 nan 0.000 0.533 123 A N 0.293 123.137 122.820 0.040 0.000 2.322 123 A HA 0.721 5.040 4.320 -0.002 0.000 0.327 123 A C -0.034 177.617 177.584 0.112 0.000 1.394 123 A CA -0.168 51.910 52.037 0.068 0.000 0.921 123 A CB 0.721 19.749 19.000 0.046 0.000 1.153 123 A HN 0.200 nan 8.150 nan 0.000 0.523 124 E N 1.945 122.226 120.200 0.136 0.000 2.308 124 E HA 0.376 4.726 4.350 -0.002 0.000 0.275 124 E C -1.098 175.592 176.600 0.150 0.000 0.890 124 E CA -0.381 56.096 56.400 0.127 0.000 0.754 124 E CB 2.001 31.745 29.700 0.074 0.000 1.207 124 E HN 0.645 nan 8.360 nan 0.000 0.426 125 I N 2.305 122.941 120.570 0.111 0.000 2.428 125 I HA 0.167 4.336 4.170 -0.002 0.000 0.289 125 I C 0.874 177.004 176.117 0.022 0.000 1.019 125 I CA -0.466 60.864 61.300 0.050 0.000 1.351 125 I CB 0.726 38.684 38.000 -0.069 0.000 1.412 125 I HN 0.117 nan 8.210 nan 0.000 0.513 126 K N 4.167 124.577 120.400 0.016 0.000 2.511 126 K HA -0.063 4.256 4.320 -0.002 0.000 0.280 126 K C 0.102 176.689 176.600 -0.020 0.000 1.008 126 K CA 0.087 56.376 56.287 0.002 0.000 1.050 126 K CB 0.289 32.789 32.500 0.001 0.000 0.889 126 K HN 0.411 nan 8.250 nan 0.000 0.484 127 E N 1.265 121.458 120.200 -0.012 0.000 2.558 127 E HA -0.078 4.271 4.350 -0.002 0.000 0.255 127 E C 0.907 177.489 176.600 -0.030 0.000 0.968 127 E CA 1.566 57.956 56.400 -0.017 0.000 0.939 127 E CB 0.028 29.723 29.700 -0.008 0.000 0.921 127 E HN 0.697 nan 8.360 nan 0.000 0.477 128 G N 3.238 112.014 108.800 -0.039 0.000 2.189 128 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.267 128 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.267 128 G C 0.361 175.216 174.900 -0.075 0.000 0.975 128 G CA 0.541 45.612 45.100 -0.048 0.000 0.644 128 G HN 0.796 nan 8.290 nan 0.000 0.537 129 S N -0.209 115.433 115.700 -0.095 0.000 2.510 129 S HA 0.532 5.001 4.470 -0.002 0.000 0.279 129 S C 1.357 175.809 174.600 -0.246 0.000 1.284 129 S CA -0.381 57.736 58.200 -0.140 0.000 1.059 129 S CB 0.398 63.522 63.200 -0.126 0.000 0.901 129 S HN 0.440 nan 8.310 nan 0.000 0.491 130 L N 4.413 125.482 121.223 -0.257 0.000 2.769 130 L HA 0.340 4.679 4.340 -0.002 0.000 0.240 130 L C 1.087 177.639 176.870 -0.529 0.000 1.163 130 L CA 0.165 54.787 54.840 -0.364 0.000 0.962 130 L CB -0.045 41.903 42.059 -0.186 0.000 1.258 130 L HN 0.685 nan 8.230 nan 0.000 0.513 131 E N -0.052 119.874 120.200 -0.457 0.000 2.603 131 E HA 0.144 4.493 4.350 -0.002 0.000 0.211 131 E C -0.445 176.025 176.600 -0.217 0.000 0.995 131 E CA -0.338 55.877 56.400 -0.308 0.000 0.990 131 E CB 0.485 30.131 29.700 -0.091 0.000 1.036 131 E HN 0.229 nan 8.360 nan 0.000 0.475 132 F N 1.562 121.455 119.950 -0.096 0.000 2.969 132 F HA -0.248 4.278 4.527 -0.002 0.000 0.273 132 F C 0.430 176.167 175.800 -0.106 0.000 0.986 132 F CA 0.468 58.320 58.000 -0.247 0.000 0.926 132 F CB -1.641 37.191 39.000 -0.281 0.000 0.887 132 F HN 0.114 nan 8.300 nan 0.000 0.816 133 E N 1.469 121.687 120.200 0.031 0.000 2.167 133 E HA 0.643 4.992 4.350 -0.002 0.000 0.284 133 E C 0.203 176.888 176.600 0.142 0.000 1.016 133 E CA -0.208 56.257 56.400 0.108 0.000 0.817 133 E CB 1.054 30.779 29.700 0.043 0.000 1.080 133 E HN 0.377 nan 8.360 nan 0.000 0.397 134 A N 3.206 126.182 122.820 0.260 0.000 2.425 134 A HA 0.108 4.427 4.320 -0.002 0.000 0.249 134 A C 1.294 178.957 177.584 0.132 0.000 1.084 134 A CA 0.131 52.325 52.037 0.260 0.000 0.781 134 A CB 0.511 19.687 19.000 0.294 0.000 1.019 134 A HN 0.869 nan 8.150 nan 0.000 0.490 135 T N 0.650 115.268 114.554 0.106 0.000 2.915 135 T HA -0.065 4.284 4.350 -0.002 0.000 0.269 135 T C 0.620 175.351 174.700 0.052 0.000 1.071 135 T CA 1.008 63.146 62.100 0.063 0.000 1.132 135 T CB -0.425 68.474 68.868 0.052 0.000 0.878 135 T HN 0.455 nan 8.240 nan 0.000 0.479 136 L N 2.352 123.609 121.223 0.057 0.000 2.276 136 L HA 0.506 4.845 4.340 -0.002 0.000 0.286 136 L C -0.047 176.840 176.870 0.029 0.000 1.061 136 L CA -1.024 53.837 54.840 0.034 0.000 0.807 136 L CB 0.941 43.014 42.059 0.025 0.000 1.177 136 L HN 0.142 nan 8.230 nan 0.000 0.429 137 E N 5.042 125.253 120.200 0.018 0.000 2.480 137 E HA 0.018 4.367 4.350 -0.002 0.000 0.258 137 E C 0.224 176.824 176.600 -0.000 0.000 0.984 137 E CA 0.832 57.239 56.400 0.011 0.000 0.930 137 E CB 0.029 29.732 29.700 0.006 0.000 0.936 137 E HN 0.650 nan 8.360 nan 0.000 0.466 138 N N 1.874 120.573 118.700 -0.002 0.000 2.925 138 N HA -0.209 4.530 4.740 -0.002 0.000 0.244 138 N C -0.979 174.506 175.510 -0.041 0.000 1.000 138 N CA 0.675 53.712 53.050 -0.022 0.000 0.895 138 N CB -1.348 37.119 38.487 -0.033 0.000 1.119 138 N HN 0.397 nan 8.380 nan 0.000 0.569 139 L N 2.360 123.569 121.223 -0.024 0.000 2.262 139 L HA 0.360 4.699 4.340 -0.002 0.000 0.288 139 L C -0.138 176.704 176.870 -0.046 0.000 1.035 139 L CA -0.053 54.750 54.840 -0.062 0.000 0.820 139 L CB 0.985 43.022 42.059 -0.038 0.000 1.204 139 L HN -0.037 nan 8.230 nan 0.000 0.424 140 Q N 4.411 124.148 119.800 -0.105 0.000 2.301 140 Q HA 0.473 4.812 4.340 -0.002 0.000 0.267 140 Q C -1.203 174.700 176.000 -0.162 0.000 1.035 140 Q CA -0.353 55.431 55.803 -0.032 0.000 0.856 140 Q CB 2.251 31.000 28.738 0.018 0.000 1.337 140 Q HN 0.525 nan 8.270 nan 0.000 0.450 141 F N -0.333 119.660 119.950 0.072 0.000 2.523 141 F HA 0.436 4.962 4.527 -0.002 0.000 0.329 141 F C 0.126 175.979 175.800 0.088 0.000 1.061 141 F CA -0.957 57.084 58.000 0.068 0.000 0.967 141 F CB 1.732 40.794 39.000 0.102 0.000 1.218 141 F HN 0.111 nan 8.300 nan 0.000 0.480 142 V N 3.002 123.082 119.914 0.276 0.000 2.250 142 V HA 0.329 4.448 4.120 -0.002 0.000 0.268 142 V C -0.037 176.237 176.094 0.300 0.000 1.043 142 V CA -0.222 62.227 62.300 0.248 0.000 0.814 142 V CB 0.801 32.740 31.823 0.193 0.000 1.072 142 V HN 0.811 nan 8.190 nan 0.000 0.451 143 K N 3.851 124.408 120.400 0.263 0.000 3.010 143 K HA 0.425 4.744 4.320 -0.002 0.000 0.205 143 K C 0.076 176.844 176.600 0.280 0.000 1.704 143 K CA 0.457 56.865 56.287 0.202 0.000 1.297 143 K CB 0.225 32.669 32.500 -0.093 0.000 2.032 143 K HN 0.415 nan 8.250 nan 0.000 0.573 144 L N 1.035 122.448 121.223 0.317 0.000 2.365 144 L HA 0.380 4.719 4.340 -0.002 0.000 0.267 144 L C 0.982 177.949 176.870 0.162 0.000 1.033 144 L CA -0.808 54.212 54.840 0.300 0.000 0.802 144 L CB 0.357 42.588 42.059 0.287 0.000 1.267 144 L HN 0.153 nan 8.230 nan 0.000 0.457 145 Y N 0.938 121.079 120.300 -0.265 0.000 2.165 145 Y HA -0.276 4.273 4.550 -0.002 0.000 0.286 145 Y C 2.256 178.023 175.900 -0.222 0.000 1.155 145 Y CA 1.813 59.392 58.100 -0.868 0.000 1.164 145 Y CB -0.161 37.812 38.460 -0.811 0.000 0.978 145 Y HN 0.604 nan 8.280 nan 0.000 0.513 146 Q N 0.601 120.264 119.800 -0.227 0.000 2.135 146 Q HA -0.184 4.155 4.340 -0.002 0.000 0.204 146 Q C 1.954 177.867 176.000 -0.145 0.000 0.981 146 Q CA 2.182 57.841 55.803 -0.241 0.000 0.856 146 Q CB -0.479 28.226 28.738 -0.054 0.000 0.902 146 Q HN 0.685 nan 8.270 nan 0.000 0.425 147 N N -0.719 117.976 118.700 -0.007 0.000 2.120 147 N HA -0.148 4.591 4.740 -0.002 0.000 0.188 147 N C 1.676 177.179 175.510 -0.012 0.000 1.024 147 N CA 1.060 54.150 53.050 0.067 0.000 0.852 147 N CB -0.156 38.448 38.487 0.195 0.000 1.003 147 N HN 0.088 nan 8.380 nan 0.000 0.424 148 S N 0.494 116.170 115.700 -0.040 0.000 2.368 148 S HA -0.018 4.451 4.470 -0.002 0.000 0.224 148 S C 2.019 176.351 174.600 -0.447 0.000 1.029 148 S CA 1.053 59.184 58.200 -0.115 0.000 0.988 148 S CB -0.226 63.077 63.200 0.171 0.000 0.838 148 S HN 0.395 nan 8.310 nan 0.000 0.462 149 A N 0.992 123.517 122.820 -0.491 0.000 1.972 149 A HA -0.103 4.216 4.320 -0.002 0.000 0.219 149 A C 1.893 179.282 177.584 -0.325 0.000 1.169 149 A CA 1.974 53.699 52.037 -0.519 0.000 0.635 149 A CB -0.967 17.729 19.000 -0.506 0.000 0.810 149 A HN 0.631 nan 8.150 nan 0.000 0.446 150 D N -0.041 120.226 120.400 -0.221 0.000 2.077 150 D HA -0.135 4.504 4.640 -0.002 0.000 0.193 150 D C 1.945 178.179 176.300 -0.109 0.000 0.989 150 D CA 1.830 55.759 54.000 -0.117 0.000 0.831 150 D CB -0.402 40.369 40.800 -0.048 0.000 0.979 150 D HN 0.121 nan 8.370 nan 0.000 0.449 151 V N 1.300 121.155 119.914 -0.098 0.000 2.317 151 V HA -0.277 3.842 4.120 -0.002 0.000 0.251 151 V C 2.602 178.634 176.094 -0.102 0.000 1.065 151 V CA 1.316 63.589 62.300 -0.045 0.000 1.049 151 V CB -0.476 31.359 31.823 0.019 0.000 0.651 151 V HN 0.324 nan 8.190 nan 0.000 0.450 152 I N 0.430 120.839 120.570 -0.269 0.000 2.163 152 I HA -0.250 3.920 4.170 -0.002 0.000 0.243 152 I C 2.697 178.729 176.117 -0.143 0.000 1.085 152 I CA 2.109 63.228 61.300 -0.303 0.000 1.347 152 I CB -1.674 35.972 38.000 -0.591 0.000 1.044 152 I HN 0.348 nan 8.210 nan 0.000 0.408 153 A N 0.763 123.510 122.820 -0.121 0.000 1.877 153 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 153 A C 2.331 179.897 177.584 -0.030 0.000 1.186 153 A CA 1.436 53.440 52.037 -0.055 0.000 0.620 153 A CB -0.527 18.444 19.000 -0.048 0.000 0.822 153 A HN 0.351 nan 8.150 nan 0.000 0.443 154 K N -0.364 120.017 120.400 -0.031 0.000 2.280 154 K HA 0.015 4.334 4.320 -0.002 0.000 0.202 154 K C 1.424 178.026 176.600 0.002 0.000 1.047 154 K CA 0.889 57.169 56.287 -0.010 0.000 0.942 154 K CB -0.305 32.191 32.500 -0.007 0.000 0.739 154 K HN 0.474 nan 8.250 nan 0.000 0.457 155 L N 0.897 122.124 121.223 0.006 0.000 2.552 155 L HA -0.056 4.283 4.340 -0.002 0.000 0.227 155 L C 1.612 178.495 176.870 0.021 0.000 1.146 155 L CA 0.401 55.258 54.840 0.029 0.000 0.858 155 L CB -0.091 41.994 42.059 0.043 0.000 0.969 155 L HN 0.096 nan 8.230 nan 0.000 0.451 156 E N -0.052 120.154 120.200 0.010 0.000 2.481 156 E HA -0.038 4.311 4.350 -0.002 0.000 0.195 156 E C 0.517 177.126 176.600 0.015 0.000 1.047 156 E CA 0.104 56.513 56.400 0.015 0.000 0.867 156 E CB -0.136 29.572 29.700 0.013 0.000 0.858 156 E HN 0.271 nan 8.360 nan 0.000 0.513 157 N N 2.048 120.755 118.700 0.011 0.000 2.482 157 N HA -0.037 4.702 4.740 -0.002 0.000 0.242 157 N C 0.907 176.424 175.510 0.011 0.000 1.100 157 N CA 0.102 53.157 53.050 0.009 0.000 0.946 157 N CB 0.701 39.190 38.487 0.004 0.000 1.227 157 N HN -0.055 nan 8.380 nan 0.000 0.508 158 K N 2.786 123.194 120.400 0.012 0.000 2.242 158 K HA -0.225 4.094 4.320 -0.002 0.000 0.206 158 K C 0.079 176.685 176.600 0.009 0.000 1.045 158 K CA 1.902 58.197 56.287 0.013 0.000 0.930 158 K CB 0.244 32.752 32.500 0.013 0.000 0.726 158 K HN 0.455 nan 8.250 nan 0.000 0.462 159 D N 0.391 120.794 120.400 0.005 0.000 2.264 159 D HA -0.066 4.573 4.640 -0.002 0.000 0.208 159 D C 0.187 176.485 176.300 -0.004 0.000 0.966 159 D CA 0.585 54.586 54.000 0.000 0.000 0.864 159 D CB 0.080 40.879 40.800 -0.002 0.000 0.933 159 D HN 0.154 nan 8.370 nan 0.000 0.499 160 I N 1.611 122.179 120.570 -0.004 0.000 2.483 160 I HA -0.002 4.167 4.170 -0.002 0.000 0.291 160 I C 1.135 177.247 176.117 -0.008 0.000 1.112 160 I CA 0.630 61.922 61.300 -0.014 0.000 1.350 160 I CB 0.382 38.375 38.000 -0.011 0.000 1.419 160 I HN -0.022 nan 8.210 nan 0.000 0.523 161 K N 5.965 126.355 120.400 -0.017 0.000 2.344 161 K HA 0.215 4.534 4.320 -0.002 0.000 0.200 161 K C 0.221 176.808 176.600 -0.021 0.000 1.132 161 K CA 0.171 56.453 56.287 -0.008 0.000 0.935 161 K CB 0.548 33.045 32.500 -0.004 0.000 1.089 161 K HN 0.498 nan 8.250 nan 0.000 0.496 162 R N 1.333 121.807 120.500 -0.043 0.000 2.599 162 R HA 0.509 4.848 4.340 -0.002 0.000 0.295 162 R C -0.995 175.232 176.300 -0.122 0.000 0.963 162 R CA -0.688 55.375 56.100 -0.062 0.000 0.883 162 R CB 2.027 32.304 30.300 -0.038 0.000 1.171 162 R HN -0.220 nan 8.270 nan 0.000 0.450 163 V N 1.367 121.175 119.914 -0.177 0.000 2.555 163 V HA 0.641 4.760 4.120 -0.002 0.000 0.302 163 V C -0.195 175.752 176.094 -0.246 0.000 1.038 163 V CA -0.926 61.191 62.300 -0.306 0.000 0.887 163 V CB 1.790 33.239 31.823 -0.623 0.000 0.991 163 V HN 0.954 nan 8.190 nan 0.000 0.434 164 A N 4.242 126.921 122.820 -0.235 0.000 2.271 164 A HA 0.789 5.108 4.320 -0.002 0.000 0.317 164 A C -0.718 176.758 177.584 -0.180 0.000 1.245 164 A CA -0.484 51.439 52.037 -0.191 0.000 0.857 164 A CB 1.136 20.044 19.000 -0.152 0.000 1.175 164 A HN 0.676 nan 8.150 nan 0.000 0.512 165 V N 3.929 123.765 119.914 -0.131 0.000 2.347 165 V HA 0.270 4.389 4.120 -0.002 0.000 0.280 165 V C -0.131 175.926 176.094 -0.063 0.000 1.021 165 V CA -0.456 61.798 62.300 -0.076 0.000 0.847 165 V CB 1.342 33.166 31.823 0.003 0.000 0.990 165 V HN 0.599 nan 8.190 nan 0.000 0.444 166 V N 4.415 124.281 119.914 -0.080 0.000 2.348 166 V HA 0.841 4.960 4.120 -0.002 0.000 0.270 166 V C 0.655 176.707 176.094 -0.070 0.000 1.037 166 V CA 0.316 62.574 62.300 -0.071 0.000 0.872 166 V CB 0.670 32.437 31.823 -0.094 0.000 1.002 166 V HN 1.218 nan 8.190 nan 0.000 0.464 167 G N 4.118 112.892 108.800 -0.044 0.000 3.393 167 G HA2 0.295 4.254 3.960 -0.002 0.000 0.676 167 G HA3 0.295 4.254 3.960 -0.002 0.000 0.676 167 G C -0.183 174.694 174.900 -0.040 0.000 1.224 167 G CA -0.299 44.763 45.100 -0.063 0.000 1.109 167 G HN 1.289 nan 8.290 nan 0.000 0.519 168 A N 1.544 124.332 122.820 -0.054 0.000 2.684 168 A HA 0.754 5.073 4.320 -0.002 0.000 0.288 168 A C 1.453 179.005 177.584 -0.054 0.000 1.337 168 A CA 1.125 53.129 52.037 -0.056 0.000 0.946 168 A CB -0.185 18.699 19.000 -0.193 0.000 1.093 168 A HN 1.971 nan 8.150 nan 0.000 0.543 169 G N -1.134 107.645 108.800 -0.035 0.000 2.508 169 G HA2 0.307 4.266 3.960 -0.002 0.000 0.278 169 G HA3 0.307 4.266 3.960 -0.002 0.000 0.278 169 G C 0.742 175.693 174.900 0.085 0.000 1.389 169 G CA 0.130 45.250 45.100 0.032 0.000 1.050 169 G HN 0.635 nan 8.290 nan 0.000 0.522 170 Y N -1.233 119.159 120.300 0.153 0.000 2.224 170 Y HA -0.018 4.531 4.550 -0.002 0.000 0.289 170 Y C 2.344 178.296 175.900 0.086 0.000 1.146 170 Y CA 1.272 59.444 58.100 0.119 0.000 1.182 170 Y CB -0.500 38.039 38.460 0.132 0.000 0.983 170 Y HN 0.197 nan 8.280 nan 0.000 0.524 171 I N 1.160 121.455 120.570 -0.457 0.000 2.226 171 I HA -0.184 3.985 4.170 -0.002 0.000 0.245 171 I C 2.761 178.843 176.117 -0.058 0.000 1.100 171 I CA 1.510 62.659 61.300 -0.252 0.000 1.374 171 I CB -0.873 36.943 38.000 -0.307 0.000 1.057 171 I HN 0.487 nan 8.210 nan 0.000 0.413 172 G N 0.290 109.056 108.800 -0.057 0.000 2.408 172 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.217 172 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.217 172 G C 1.702 176.630 174.900 0.047 0.000 1.150 172 G CA 0.603 45.706 45.100 0.004 0.000 0.776 172 G HN 0.228 nan 8.290 nan 0.000 0.542 173 V N 0.791 120.736 119.914 0.052 0.000 2.358 173 V HA -0.138 3.981 4.120 -0.002 0.000 0.246 173 V C 2.651 178.761 176.094 0.027 0.000 1.047 173 V CA 2.072 64.410 62.300 0.063 0.000 1.035 173 V CB -0.429 31.437 31.823 0.072 0.000 0.658 173 V HN 0.469 nan 8.190 nan 0.000 0.452 174 E N 0.074 120.293 120.200 0.031 0.000 2.106 174 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 174 E C 2.210 178.792 176.600 -0.029 0.000 0.984 174 E CA 1.074 57.469 56.400 -0.008 0.000 0.806 174 E CB -0.150 29.577 29.700 0.045 0.000 0.750 174 E HN 0.495 nan 8.360 nan 0.000 0.458 175 L N 0.490 121.724 121.223 0.018 0.000 2.156 175 L HA -0.072 4.267 4.340 -0.002 0.000 0.208 175 L C 2.552 179.504 176.870 0.136 0.000 1.095 175 L CA 0.613 55.471 54.840 0.029 0.000 0.770 175 L CB -0.363 41.776 42.059 0.134 0.000 0.914 175 L HN 0.134 nan 8.230 nan 0.000 0.439 176 A N 0.122 123.024 122.820 0.136 0.000 1.902 176 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 176 A C 2.273 179.929 177.584 0.120 0.000 1.181 176 A CA 1.919 54.055 52.037 0.165 0.000 0.623 176 A CB -0.475 18.597 19.000 0.119 0.000 0.818 176 A HN 0.492 nan 8.150 nan 0.000 0.443 177 E N -0.016 120.176 120.200 -0.012 0.000 2.072 177 E HA -0.101 4.248 4.350 -0.002 0.000 0.191 177 E C 2.116 178.662 176.600 -0.090 0.000 0.985 177 E CA 1.046 57.352 56.400 -0.156 0.000 0.801 177 E CB -0.299 29.084 29.700 -0.528 0.000 0.750 177 E HN 0.495 nan 8.360 nan 0.000 0.452 178 A N 0.540 123.286 122.820 -0.123 0.000 1.883 178 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 178 A C 1.966 179.449 177.584 -0.168 0.000 1.186 178 A CA 1.460 53.386 52.037 -0.186 0.000 0.624 178 A CB -1.022 17.789 19.000 -0.314 0.000 0.822 178 A HN 0.413 nan 8.150 nan 0.000 0.444 179 F N -0.558 119.396 119.950 0.007 0.000 2.234 179 F HA -0.148 4.378 4.527 -0.002 0.000 0.299 179 F C 2.724 178.545 175.800 0.035 0.000 1.087 179 F CA 1.359 59.366 58.000 0.012 0.000 1.340 179 F CB -0.002 38.998 39.000 0.000 0.000 1.031 179 F HN 0.258 nan 8.300 nan 0.000 0.500 180 Q N 1.243 121.179 119.800 0.227 0.000 2.079 180 Q HA -0.163 4.176 4.340 -0.002 0.000 0.200 180 Q C 2.212 178.314 176.000 0.171 0.000 0.974 180 Q CA 1.501 57.424 55.803 0.200 0.000 0.840 180 Q CB -0.213 28.680 28.738 0.258 0.000 0.898 180 Q HN 0.354 nan 8.270 nan 0.000 0.430 181 R N 0.007 120.592 120.500 0.142 0.000 2.096 181 R HA -0.049 4.290 4.340 -0.002 0.000 0.235 181 R C 2.104 178.457 176.300 0.089 0.000 1.127 181 R CA 0.916 57.085 56.100 0.115 0.000 0.968 181 R CB -0.040 30.297 30.300 0.062 0.000 0.861 181 R HN -0.001 nan 8.270 nan 0.000 0.440 182 K N -0.059 120.390 120.400 0.081 0.000 2.555 182 K HA -0.004 4.315 4.320 -0.002 0.000 0.193 182 K C 0.720 177.377 176.600 0.094 0.000 1.032 182 K CA 0.788 57.123 56.287 0.079 0.000 1.004 182 K CB 0.379 32.929 32.500 0.083 0.000 0.804 182 K HN 0.477 nan 8.250 nan 0.000 0.496 183 G N 1.796 110.657 108.800 0.102 0.000 2.136 183 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.242 183 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.242 183 G C -0.064 174.887 174.900 0.085 0.000 0.989 183 G CA 0.069 45.221 45.100 0.087 0.000 0.682 183 G HN 0.116 nan 8.290 nan 0.000 0.522 184 K N 0.545 121.013 120.400 0.113 0.000 2.090 184 K HA 0.483 4.802 4.320 -0.002 0.000 0.249 184 K C 0.457 177.096 176.600 0.066 0.000 0.995 184 K CA -0.566 55.774 56.287 0.088 0.000 0.914 184 K CB 0.906 33.476 32.500 0.117 0.000 1.057 184 K HN 0.439 nan 8.250 nan 0.000 0.462 185 E N 1.051 121.266 120.200 0.025 0.000 2.229 185 E HA 0.239 4.588 4.350 -0.002 0.000 0.283 185 E C -0.717 175.875 176.600 -0.014 0.000 1.030 185 E CA -0.474 55.932 56.400 0.010 0.000 0.836 185 E CB 1.263 30.962 29.700 -0.003 0.000 1.068 185 E HN 0.099 nan 8.360 nan 0.000 0.401 186 V N 3.679 123.592 119.914 -0.002 0.000 2.628 186 V HA 0.363 4.482 4.120 -0.002 0.000 0.306 186 V C -0.536 175.519 176.094 -0.066 0.000 1.045 186 V CA -0.846 61.438 62.300 -0.027 0.000 0.905 186 V CB 2.002 33.852 31.823 0.044 0.000 0.997 186 V HN 0.406 nan 8.190 nan 0.000 0.436 187 V N 6.366 126.204 119.914 -0.126 0.000 2.443 187 V HA 0.605 4.724 4.120 -0.002 0.000 0.293 187 V C -1.147 174.839 176.094 -0.181 0.000 1.021 187 V CA -0.616 61.559 62.300 -0.209 0.000 0.848 187 V CB 1.561 33.162 31.823 -0.369 0.000 0.998 187 V HN 0.743 nan 8.190 nan 0.000 0.424 188 L N 8.433 129.580 121.223 -0.127 0.000 2.257 188 L HA 0.651 4.990 4.340 -0.002 0.000 0.290 188 L C -0.462 176.413 176.870 0.008 0.000 1.044 188 L CA 0.264 55.097 54.840 -0.013 0.000 0.810 188 L CB 0.948 43.075 42.059 0.113 0.000 1.193 188 L HN 0.615 nan 8.230 nan 0.000 0.425 189 I N 4.783 125.361 120.570 0.013 0.000 2.441 189 I HA 0.478 4.647 4.170 -0.002 0.000 0.295 189 I C -0.655 175.533 176.117 0.117 0.000 0.994 189 I CA -0.492 60.837 61.300 0.048 0.000 1.144 189 I CB 1.794 39.767 38.000 -0.046 0.000 1.314 189 I HN 0.538 nan 8.210 nan 0.000 0.445 190 D N 3.723 124.232 120.400 0.181 0.000 2.837 190 D HA 0.191 4.830 4.640 -0.002 0.000 0.220 190 D C 0.362 176.702 176.300 0.068 0.000 1.236 190 D CA -0.462 53.582 54.000 0.074 0.000 0.838 190 D CB 2.924 43.702 40.800 -0.037 0.000 1.647 190 D HN 0.197 nan 8.370 nan 0.000 0.486 191 V N 1.500 121.424 119.914 0.017 0.000 2.343 191 V HA -0.136 3.983 4.120 -0.002 0.000 0.247 191 V C 1.410 177.511 176.094 0.012 0.000 1.051 191 V CA 1.602 63.913 62.300 0.017 0.000 1.036 191 V CB -0.421 31.400 31.823 -0.003 0.000 0.654 191 V HN 0.559 nan 8.190 nan 0.000 0.451 192 V N -1.415 118.480 119.914 -0.030 0.000 3.051 192 V HA 0.198 4.317 4.120 -0.002 0.000 0.306 192 V C 1.049 177.119 176.094 -0.041 0.000 1.083 192 V CA -0.285 61.984 62.300 -0.050 0.000 1.104 192 V CB 0.601 32.365 31.823 -0.098 0.000 1.027 192 V HN 0.290 nan 8.190 nan 0.000 0.483 193 D N 0.925 121.320 120.400 -0.009 0.000 2.392 193 D HA 0.096 4.735 4.640 -0.002 0.000 0.228 193 D C 0.729 177.044 176.300 0.026 0.000 1.003 193 D CA 1.239 55.276 54.000 0.060 0.000 0.917 193 D CB 0.303 41.138 40.800 0.057 0.000 0.890 193 D HN 0.846 nan 8.370 nan 0.000 0.532 194 T N -1.144 113.271 114.554 -0.232 0.000 2.762 194 T HA 0.349 4.698 4.350 -0.002 0.000 0.301 194 T C -0.872 173.390 174.700 -0.730 0.000 1.299 194 T CA -0.829 61.016 62.100 -0.425 0.000 1.005 194 T CB 0.918 69.715 68.868 -0.119 0.000 1.377 194 T HN 0.191 nan 8.240 nan 0.000 0.504 195 C N 2.210 121.116 119.300 -0.656 0.000 2.362 195 C HA 0.741 5.200 4.460 -0.002 0.000 0.363 195 C C 1.545 176.460 174.990 -0.125 0.000 1.220 195 C CA -0.783 57.984 59.018 -0.419 0.000 2.379 195 C CB -1.230 26.387 27.740 -0.205 0.000 2.351 195 C HN 1.169 nan 8.230 nan 0.000 0.582 196 L N -0.453 120.760 121.223 -0.016 0.000 3.970 196 L HA -0.313 4.026 4.340 -0.002 0.000 0.425 196 L C 1.997 178.939 176.870 0.120 0.000 1.162 196 L CA 0.571 55.499 54.840 0.147 0.000 0.968 196 L CB -2.036 40.174 42.059 0.251 0.000 1.896 196 L HN 1.049 nan 8.230 nan 0.000 1.006 197 A N 0.239 123.056 122.820 -0.005 0.000 2.032 197 A HA -0.086 4.233 4.320 -0.002 0.000 0.221 197 A C 2.196 179.747 177.584 -0.056 0.000 1.165 197 A CA 2.166 54.185 52.037 -0.029 0.000 0.645 197 A CB -0.519 18.438 19.000 -0.072 0.000 0.807 197 A HN 0.653 nan 8.150 nan 0.000 0.453 198 G N -3.000 105.725 108.800 -0.125 0.000 2.511 198 G HA2 0.052 4.011 3.960 -0.002 0.000 0.217 198 G HA3 0.052 4.011 3.960 -0.002 0.000 0.217 198 G C 1.145 175.786 174.900 -0.430 0.000 1.133 198 G CA 0.991 45.903 45.100 -0.314 0.000 0.792 198 G HN 0.563 nan 8.290 nan 0.000 0.539 199 Y N -1.842 118.440 120.300 -0.029 0.000 2.430 199 Y HA 0.426 4.975 4.550 -0.001 0.000 0.254 199 Y C -0.092 175.451 175.900 -0.595 0.000 1.088 199 Y CA -1.074 56.866 58.100 -0.265 0.000 1.267 199 Y CB 0.529 38.842 38.460 -0.246 0.000 1.204 199 Y HN 0.069 nan 8.280 nan 0.000 0.515 200 Y N -0.467 119.900 120.300 0.111 0.000 2.576 200 Y HA 0.389 4.938 4.550 -0.002 0.000 0.346 200 Y C -0.112 175.798 175.900 0.016 0.000 1.018 200 Y CA -1.929 56.202 58.100 0.052 0.000 1.050 200 Y CB 0.988 39.477 38.460 0.048 0.000 1.280 200 Y HN -0.246 nan 8.280 nan 0.000 0.474 201 D N 0.184 120.677 120.400 0.155 0.000 2.354 201 D HA 0.136 4.775 4.640 -0.002 0.000 0.247 201 D C 1.094 177.443 176.300 0.082 0.000 1.138 201 D CA -0.217 53.831 54.000 0.080 0.000 0.958 201 D CB 1.249 42.076 40.800 0.046 0.000 1.144 201 D HN 0.466 nan 8.370 nan 0.000 0.458 202 R N 1.015 121.544 120.500 0.049 0.000 2.153 202 R HA -0.182 4.157 4.340 -0.002 0.000 0.252 202 R C 1.092 177.418 176.300 0.042 0.000 1.158 202 R CA 1.643 57.768 56.100 0.041 0.000 0.975 202 R CB -0.440 29.878 30.300 0.030 0.000 0.871 202 R HN 0.466 nan 8.270 nan 0.000 0.450 203 D N -0.104 120.320 120.400 0.039 0.000 2.108 203 D HA -0.197 4.442 4.640 -0.002 0.000 0.190 203 D C 1.972 178.289 176.300 0.027 0.000 0.995 203 D CA 1.887 55.904 54.000 0.029 0.000 0.834 203 D CB -0.293 40.522 40.800 0.025 0.000 0.967 203 D HN 0.272 nan 8.370 nan 0.000 0.446 204 L N 0.837 122.082 121.223 0.037 0.000 2.083 204 L HA -0.138 4.201 4.340 -0.002 0.000 0.209 204 L C 2.777 179.636 176.870 -0.018 0.000 1.083 204 L CA 1.563 56.405 54.840 0.004 0.000 0.752 204 L CB -0.992 41.084 42.059 0.030 0.000 0.899 204 L HN 0.155 nan 8.230 nan 0.000 0.433 205 T N -4.123 110.447 114.554 0.027 0.000 2.867 205 T HA -0.151 4.198 4.350 -0.002 0.000 0.268 205 T C 1.495 176.222 174.700 0.044 0.000 1.057 205 T CA 1.149 63.263 62.100 0.024 0.000 1.136 205 T CB -0.295 68.599 68.868 0.043 0.000 0.874 205 T HN 0.164 nan 8.240 nan 0.000 0.466 206 D N 1.037 121.466 120.400 0.048 0.000 2.144 206 D HA 0.011 4.650 4.640 -0.002 0.000 0.200 206 D C 1.967 178.297 176.300 0.049 0.000 0.978 206 D CA 0.498 54.536 54.000 0.063 0.000 0.833 206 D CB -0.453 40.376 40.800 0.048 0.000 0.961 206 D HN 0.253 nan 8.370 nan 0.000 0.470 207 L N 0.258 121.494 121.223 0.022 0.000 2.017 207 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 207 L C 2.153 179.032 176.870 0.015 0.000 1.073 207 L CA 1.508 56.353 54.840 0.009 0.000 0.745 207 L CB -0.560 41.490 42.059 -0.015 0.000 0.894 207 L HN -0.023 nan 8.230 nan 0.000 0.432 208 M N -0.640 118.963 119.600 0.004 0.000 2.175 208 M HA -0.048 4.431 4.480 -0.002 0.000 0.264 208 M C 2.159 178.509 176.300 0.084 0.000 1.063 208 M CA 1.876 57.187 55.300 0.017 0.000 1.119 208 M CB -0.697 31.886 32.600 -0.028 0.000 1.377 208 M HN 0.283 nan 8.290 nan 0.000 0.415 209 A N 0.105 122.993 122.820 0.114 0.000 1.865 209 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 209 A C 2.279 179.925 177.584 0.102 0.000 1.191 209 A CA 2.265 54.403 52.037 0.168 0.000 0.623 209 A CB -0.949 18.186 19.000 0.224 0.000 0.826 209 A HN 0.617 nan 8.150 nan 0.000 0.444 210 K N -0.432 120.011 120.400 0.072 0.000 2.097 210 K HA -0.243 4.076 4.320 -0.002 0.000 0.206 210 K C 1.935 178.569 176.600 0.057 0.000 1.049 210 K CA 1.752 58.066 56.287 0.044 0.000 0.933 210 K CB -0.266 32.251 32.500 0.028 0.000 0.717 210 K HN 0.458 nan 8.250 nan 0.000 0.442 211 N N 0.551 119.299 118.700 0.080 0.000 2.120 211 N HA -0.147 4.592 4.740 -0.002 0.000 0.188 211 N C 1.674 177.293 175.510 0.183 0.000 1.024 211 N CA 1.775 54.897 53.050 0.120 0.000 0.852 211 N CB -0.039 38.514 38.487 0.109 0.000 1.003 211 N HN 0.246 nan 8.380 nan 0.000 0.424 212 M N -0.015 119.694 119.600 0.181 0.000 2.156 212 M HA -0.051 4.428 4.480 -0.002 0.000 0.264 212 M C 1.775 178.151 176.300 0.128 0.000 1.067 212 M CA 1.218 56.651 55.300 0.221 0.000 1.131 212 M CB -0.263 32.455 32.600 0.197 0.000 1.368 212 M HN 0.209 nan 8.290 nan 0.000 0.416 213 E N 0.188 120.428 120.200 0.066 0.000 2.153 213 E HA -0.232 4.117 4.350 -0.002 0.000 0.194 213 E C 1.736 178.326 176.600 -0.018 0.000 0.988 213 E CA 0.973 57.379 56.400 0.010 0.000 0.811 213 E CB -0.161 29.531 29.700 -0.013 0.000 0.746 213 E HN 0.332 nan 8.360 nan 0.000 0.466 214 E N 0.530 120.722 120.200 -0.014 0.000 2.333 214 E HA -0.158 4.191 4.350 -0.002 0.000 0.198 214 E C 0.537 176.942 176.600 -0.325 0.000 1.007 214 E CA 1.086 57.410 56.400 -0.127 0.000 0.845 214 E CB -0.040 29.599 29.700 -0.101 0.000 0.766 214 E HN 0.338 nan 8.360 nan 0.000 0.507 215 H N -2.040 116.874 119.070 -0.260 0.000 2.528 215 H HA 0.420 4.975 4.556 -0.002 0.000 0.282 215 H C 0.881 176.127 175.328 -0.136 0.000 1.097 215 H CA 0.435 56.289 56.048 -0.323 0.000 1.121 215 H CB 1.038 30.318 29.762 -0.803 0.000 1.590 215 H HN 0.200 nan 8.280 nan 0.000 0.553 216 G N 0.672 109.463 108.800 -0.016 0.000 2.176 216 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.253 216 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.253 216 G C 0.184 175.099 174.900 0.025 0.000 0.979 216 G CA -0.050 45.051 45.100 0.001 0.000 0.641 216 G HN 0.340 nan 8.290 nan 0.000 0.530 217 I N 1.419 122.022 120.570 0.053 0.000 2.471 217 I HA 0.223 4.392 4.170 -0.002 0.000 0.286 217 I C 0.893 176.999 176.117 -0.020 0.000 1.079 217 I CA -0.154 61.174 61.300 0.046 0.000 1.398 217 I CB 1.291 39.355 38.000 0.106 0.000 1.403 217 I HN 0.301 nan 8.210 nan 0.000 0.530 218 Q N 7.313 127.078 119.800 -0.057 0.000 2.279 218 Q HA 0.445 4.784 4.340 -0.002 0.000 0.256 218 Q C -1.447 174.435 176.000 -0.197 0.000 0.937 218 Q CA -0.556 55.179 55.803 -0.112 0.000 0.933 218 Q CB 1.000 29.676 28.738 -0.103 0.000 1.189 218 Q HN 0.600 nan 8.270 nan 0.000 0.417 219 L N 3.198 124.246 121.223 -0.292 0.000 2.295 219 L HA 0.631 4.970 4.340 -0.002 0.000 0.285 219 L C -0.197 176.351 176.870 -0.537 0.000 1.035 219 L CA -0.705 53.789 54.840 -0.576 0.000 0.806 219 L CB 1.602 43.111 42.059 -0.917 0.000 1.214 219 L HN 0.780 nan 8.230 nan 0.000 0.426 220 A N 4.460 126.997 122.820 -0.471 0.000 3.248 220 A HA 0.517 4.836 4.320 -0.002 0.000 0.315 220 A C -0.300 177.292 177.584 0.014 0.000 0.974 220 A CA -0.487 51.427 52.037 -0.206 0.000 0.939 220 A CB -0.197 18.675 19.000 -0.215 0.000 1.061 220 A HN 0.572 nan 8.150 nan 0.000 0.481 221 F N -0.009 119.939 119.950 -0.004 0.000 2.403 221 F HA 0.440 4.966 4.527 -0.002 0.000 0.320 221 F C 1.663 177.472 175.800 0.014 0.000 1.176 221 F CA 0.356 58.357 58.000 0.002 0.000 1.206 221 F CB 0.817 39.819 39.000 0.004 0.000 1.235 221 F HN 0.555 nan 8.300 nan 0.000 0.565 222 G N 1.403 110.336 108.800 0.221 0.000 2.176 222 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.252 222 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.252 222 G C -0.581 174.378 174.900 0.098 0.000 1.024 222 G CA -0.221 44.952 45.100 0.123 0.000 0.755 222 G HN 0.667 nan 8.290 nan 0.000 0.507 223 E N -0.452 119.811 120.200 0.105 0.000 2.292 223 E HA 0.514 4.863 4.350 -0.002 0.000 0.272 223 E C -0.731 175.910 176.600 0.068 0.000 0.881 223 E CA -0.630 55.824 56.400 0.090 0.000 0.754 223 E CB 1.650 31.425 29.700 0.124 0.000 1.201 223 E HN 0.091 nan 8.360 nan 0.000 0.425 224 T N 1.802 116.387 114.554 0.052 0.000 2.756 224 T HA 0.211 4.560 4.350 -0.002 0.000 0.290 224 T C -0.065 174.656 174.700 0.035 0.000 0.985 224 T CA -0.570 61.550 62.100 0.033 0.000 0.955 224 T CB 0.723 69.603 68.868 0.021 0.000 0.930 224 T HN 0.132 nan 8.240 nan 0.000 0.451 225 V N 5.413 125.344 119.914 0.029 0.000 2.493 225 V HA 0.060 4.179 4.120 -0.002 0.000 0.292 225 V C 1.285 177.389 176.094 0.017 0.000 1.016 225 V CA 0.265 62.582 62.300 0.028 0.000 1.097 225 V CB 0.423 32.251 31.823 0.009 0.000 0.947 225 V HN 0.763 nan 8.190 nan 0.000 0.479 226 K N 3.150 123.561 120.400 0.019 0.000 2.335 226 K HA 0.279 4.598 4.320 -0.002 0.000 0.195 226 K C 0.546 177.151 176.600 0.008 0.000 1.058 226 K CA 0.392 56.686 56.287 0.011 0.000 0.988 226 K CB 0.780 33.285 32.500 0.009 0.000 0.880 226 K HN 0.852 nan 8.250 nan 0.000 0.513 227 E N -0.279 119.926 120.200 0.009 0.000 2.388 227 E HA 0.204 4.553 4.350 -0.002 0.000 0.281 227 E C -1.716 174.887 176.600 0.004 0.000 1.046 227 E CA -0.410 55.993 56.400 0.006 0.000 0.825 227 E CB 1.893 31.595 29.700 0.003 0.000 1.243 227 E HN -0.258 nan 8.360 nan 0.000 0.438 228 V N 2.169 122.082 119.914 -0.001 0.000 2.350 228 V HA 0.718 4.837 4.120 -0.002 0.000 0.285 228 V C -0.050 176.042 176.094 -0.004 0.000 1.014 228 V CA -0.191 62.105 62.300 -0.007 0.000 0.831 228 V CB 0.786 32.596 31.823 -0.022 0.000 1.000 228 V HN 0.729 nan 8.190 nan 0.000 0.433 229 A N 3.632 126.450 122.820 -0.003 0.000 2.299 229 A HA 1.060 5.379 4.320 -0.002 0.000 0.332 229 A C 0.230 177.811 177.584 -0.005 0.000 1.131 229 A CA -0.133 51.902 52.037 -0.003 0.000 0.844 229 A CB 1.831 20.829 19.000 -0.004 0.000 1.251 229 A HN 1.539 nan 8.150 nan 0.000 0.486 230 G N -0.329 108.469 108.800 -0.004 0.000 2.402 230 G HA2 0.304 4.263 3.960 -0.002 0.000 0.301 230 G HA3 0.304 4.263 3.960 -0.002 0.000 0.301 230 G C -1.287 173.612 174.900 -0.003 0.000 1.615 230 G CA -0.967 44.130 45.100 -0.005 0.000 0.889 230 G HN 0.702 nan 8.290 nan 0.000 0.647 231 N N 0.792 119.490 118.700 -0.003 0.000 3.124 231 N HA 0.418 5.157 4.740 -0.002 0.000 0.284 231 N C 1.295 176.805 175.510 -0.000 0.000 1.209 231 N CA 0.679 53.728 53.050 -0.002 0.000 1.149 231 N CB 0.411 38.897 38.487 -0.002 0.000 1.434 231 N HN 1.487 nan 8.380 nan 0.000 0.529 232 G N 1.583 110.384 108.800 0.001 0.000 2.213 232 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.236 232 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.236 232 G C -0.065 174.837 174.900 0.002 0.000 0.991 232 G CA 0.327 45.428 45.100 0.003 0.000 0.629 232 G HN 0.570 nan 8.290 nan 0.000 0.517 233 K N -1.086 119.314 120.400 -0.001 0.000 2.597 233 K HA 0.649 4.968 4.320 -0.002 0.000 0.282 233 K C -0.453 176.141 176.600 -0.009 0.000 0.975 233 K CA -0.922 55.363 56.287 -0.004 0.000 0.867 233 K CB 1.571 34.068 32.500 -0.005 0.000 1.465 233 K HN 0.386 nan 8.250 nan 0.000 0.417 234 V N 2.333 122.238 119.914 -0.015 0.000 2.539 234 V HA -0.078 4.042 4.120 -0.002 0.000 0.300 234 V C 0.678 176.760 176.094 -0.020 0.000 1.019 234 V CA 0.961 63.248 62.300 -0.022 0.000 1.160 234 V CB 0.177 31.978 31.823 -0.038 0.000 0.901 234 V HN 0.898 nan 8.190 nan 0.000 0.481 235 E N 3.378 123.570 120.200 -0.014 0.000 2.441 235 E HA 0.194 4.543 4.350 -0.002 0.000 0.212 235 E C 0.333 176.930 176.600 -0.006 0.000 0.840 235 E CA 0.049 56.443 56.400 -0.011 0.000 1.143 235 E CB 0.790 30.485 29.700 -0.008 0.000 1.153 235 E HN 0.837 nan 8.360 nan 0.000 0.539 236 K N 0.218 120.616 120.400 -0.002 0.000 2.625 236 K HA 0.406 4.726 4.320 -0.002 0.000 0.284 236 K C -1.708 174.903 176.600 0.019 0.000 0.984 236 K CA -0.729 55.566 56.287 0.013 0.000 0.865 236 K CB 1.437 33.941 32.500 0.007 0.000 1.468 236 K HN -0.013 nan 8.250 nan 0.000 0.407 237 I N 2.298 122.901 120.570 0.055 0.000 2.569 237 I HA 0.534 4.703 4.170 -0.002 0.000 0.296 237 I C -1.469 174.706 176.117 0.098 0.000 1.028 237 I CA -1.332 60.005 61.300 0.063 0.000 1.082 237 I CB 1.351 39.386 38.000 0.058 0.000 1.264 237 I HN 0.654 nan 8.210 nan 0.000 0.429 238 I N 6.030 126.634 120.570 0.058 0.000 2.509 238 I HA 0.431 4.600 4.170 -0.002 0.000 0.293 238 I C -0.000 176.148 176.117 0.052 0.000 1.020 238 I CA -0.373 60.948 61.300 0.035 0.000 1.088 238 I CB 2.274 40.272 38.000 -0.004 0.000 1.267 238 I HN 0.596 nan 8.210 nan 0.000 0.430 239 T N -0.890 113.699 114.554 0.059 0.000 2.905 239 T HA 0.239 4.588 4.350 -0.002 0.000 0.283 239 T C 0.635 175.351 174.700 0.027 0.000 1.031 239 T CA -0.625 61.515 62.100 0.066 0.000 1.002 239 T CB 1.576 70.525 68.868 0.135 0.000 1.200 239 T HN 0.683 nan 8.240 nan 0.000 0.560 240 D N -0.366 120.052 120.400 0.029 0.000 2.348 240 D HA -0.038 4.601 4.640 -0.002 0.000 0.216 240 D C 1.074 177.378 176.300 0.007 0.000 0.970 240 D CA 0.581 54.589 54.000 0.013 0.000 0.889 240 D CB 0.093 40.902 40.800 0.016 0.000 0.912 240 D HN 0.353 nan 8.370 nan 0.000 0.524 241 K N -0.710 119.699 120.400 0.015 0.000 2.435 241 K HA 0.229 4.548 4.320 -0.002 0.000 0.199 241 K C 0.414 176.990 176.600 -0.040 0.000 1.153 241 K CA -0.019 56.270 56.287 0.003 0.000 0.974 241 K CB 0.922 33.441 32.500 0.031 0.000 0.997 241 K HN 0.112 nan 8.250 nan 0.000 0.547 242 N N 0.074 118.729 118.700 -0.074 0.000 3.344 242 N HA 0.186 4.925 4.740 -0.002 0.000 0.296 242 N C -1.476 173.816 175.510 -0.363 0.000 1.571 242 N CA -0.473 52.424 53.050 -0.256 0.000 0.844 242 N CB 2.109 40.351 38.487 -0.410 0.000 1.718 242 N HN -0.111 nan 8.380 nan 0.000 0.589 243 E N -0.135 119.672 120.200 -0.655 0.000 2.331 243 E HA 0.481 4.830 4.350 -0.002 0.000 0.275 243 E C -1.777 174.368 176.600 -0.759 0.000 0.895 243 E CA -0.351 55.754 56.400 -0.492 0.000 0.753 243 E CB 1.582 31.138 29.700 -0.240 0.000 1.216 243 E HN 0.439 nan 8.360 nan 0.000 0.434 244 Y N 1.040 121.323 120.300 -0.029 0.000 2.457 244 Y HA 0.291 4.840 4.550 -0.002 0.000 0.343 244 Y C -0.991 174.888 175.900 -0.035 0.000 0.994 244 Y CA -1.102 56.978 58.100 -0.033 0.000 1.031 244 Y CB 1.825 40.262 38.460 -0.038 0.000 1.246 244 Y HN 0.397 nan 8.280 nan 0.000 0.449 245 D N 2.874 123.334 120.400 0.099 0.000 2.365 245 D HA 0.449 5.088 4.640 -0.002 0.000 0.237 245 D C -0.534 175.787 176.300 0.036 0.000 1.190 245 D CA -0.111 53.915 54.000 0.043 0.000 0.867 245 D CB 0.880 41.690 40.800 0.018 0.000 1.050 245 D HN 0.378 nan 8.370 nan 0.000 0.491 246 V N -0.519 119.404 119.914 0.015 0.000 3.074 246 V HA 0.521 4.640 4.120 -0.002 0.000 0.314 246 V C -0.117 175.956 176.094 -0.036 0.000 1.117 246 V CA -0.755 61.532 62.300 -0.020 0.000 1.014 246 V CB 2.502 34.299 31.823 -0.043 0.000 1.057 246 V HN 0.214 nan 8.190 nan 0.000 0.438 247 D N 0.567 120.933 120.400 -0.058 0.000 2.423 247 D HA 0.273 4.913 4.640 -0.002 0.000 0.212 247 D C 0.218 176.472 176.300 -0.077 0.000 1.060 247 D CA 0.835 54.802 54.000 -0.055 0.000 0.872 247 D CB 1.269 42.040 40.800 -0.048 0.000 1.012 247 D HN 0.616 nan 8.370 nan 0.000 0.503 248 M N 0.921 120.449 119.600 -0.119 0.000 2.470 248 M HA 0.367 4.846 4.480 -0.002 0.000 0.285 248 M C -2.262 173.926 176.300 -0.188 0.000 1.213 248 M CA -0.592 54.617 55.300 -0.151 0.000 0.901 248 M CB 2.963 35.445 32.600 -0.197 0.000 1.718 248 M HN -0.399 nan 8.290 nan 0.000 0.469 249 V N 4.564 124.377 119.914 -0.168 0.000 2.638 249 V HA 0.567 4.686 4.120 -0.002 0.000 0.306 249 V C -1.142 174.836 176.094 -0.193 0.000 1.052 249 V CA -0.621 61.573 62.300 -0.177 0.000 0.885 249 V CB 2.113 33.854 31.823 -0.135 0.000 0.999 249 V HN 0.716 nan 8.190 nan 0.000 0.424 250 I N 5.268 125.721 120.570 -0.195 0.000 2.406 250 I HA 0.439 4.608 4.170 -0.002 0.000 0.290 250 I C -0.282 175.718 176.117 -0.195 0.000 0.999 250 I CA -0.154 61.047 61.300 -0.164 0.000 1.124 250 I CB 1.737 39.713 38.000 -0.040 0.000 1.289 250 I HN 0.374 nan 8.210 nan 0.000 0.441 251 L N 6.240 127.274 121.223 -0.315 0.000 2.255 251 L HA 0.645 4.984 4.340 -0.002 0.000 0.289 251 L C 0.343 177.088 176.870 -0.208 0.000 1.046 251 L CA -0.381 54.271 54.840 -0.314 0.000 0.816 251 L CB 1.047 42.782 42.059 -0.539 0.000 1.197 251 L HN 0.766 nan 8.230 nan 0.000 0.427 252 A N 3.591 126.315 122.820 -0.160 0.000 3.105 252 A HA 0.380 4.699 4.320 -0.002 0.000 0.297 252 A C 0.808 178.265 177.584 -0.212 0.000 0.977 252 A CA -0.264 51.671 52.037 -0.171 0.000 1.020 252 A CB 0.367 19.307 19.000 -0.100 0.000 1.098 252 A HN 0.510 nan 8.150 nan 0.000 0.497 253 V N -0.145 119.633 119.914 -0.226 0.000 2.788 253 V HA 0.345 4.465 4.120 -0.002 0.000 0.251 253 V C 1.467 177.407 176.094 -0.256 0.000 1.068 253 V CA 1.691 63.876 62.300 -0.192 0.000 1.090 253 V CB -0.550 31.195 31.823 -0.131 0.000 0.710 253 V HN 1.129 nan 8.190 nan 0.000 0.467 254 G N -1.006 107.508 108.800 -0.476 0.000 2.362 254 G HA2 0.267 4.226 3.960 -0.002 0.000 0.288 254 G HA3 0.267 4.226 3.960 -0.002 0.000 0.288 254 G C -1.621 172.743 174.900 -0.893 0.000 1.305 254 G CA -0.807 43.955 45.100 -0.563 0.000 0.910 254 G HN 0.001 nan 8.290 nan 0.000 0.518 255 F N 0.093 120.089 119.950 0.078 0.000 2.588 255 F HA 0.821 5.347 4.527 -0.001 0.000 0.314 255 F C 0.523 176.389 175.800 0.110 0.000 1.069 255 F CA -0.911 57.142 58.000 0.088 0.000 0.931 255 F CB 2.617 41.688 39.000 0.118 0.000 1.260 255 F HN 0.734 nan 8.300 nan 0.000 0.465 256 R N 1.227 121.867 120.500 0.234 0.000 2.750 256 R HA 0.638 4.977 4.340 -0.002 0.000 0.281 256 R C -3.286 173.048 176.300 0.056 0.000 0.972 256 R CA -2.209 53.928 56.100 0.062 0.000 0.912 256 R CB 1.864 32.163 30.300 -0.002 0.000 1.187 256 R HN 0.218 nan 8.270 nan 0.000 0.464 257 P HA -0.031 nan 4.420 nan 0.000 0.269 257 P C -0.968 176.280 177.300 -0.087 0.000 1.209 257 P CA -0.289 62.773 63.100 -0.063 0.000 0.776 257 P CB 0.535 32.108 31.700 -0.212 0.000 0.876 258 N N 1.936 120.610 118.700 -0.043 0.000 2.767 258 N HA 0.119 4.858 4.740 -0.002 0.000 0.238 258 N C 0.636 176.034 175.510 -0.187 0.000 1.083 258 N CA 0.070 53.095 53.050 -0.041 0.000 0.964 258 N CB 0.094 38.626 38.487 0.075 0.000 1.252 258 N HN 0.452 nan 8.380 nan 0.000 0.512 259 T N -3.241 111.097 114.554 -0.359 0.000 3.252 259 T HA 0.025 4.374 4.350 -0.002 0.000 0.286 259 T C 1.423 175.958 174.700 -0.275 0.000 1.013 259 T CA -0.338 61.338 62.100 -0.706 0.000 0.914 259 T CB 0.255 68.304 68.868 -1.364 0.000 1.131 259 T HN 0.171 nan 8.240 nan 0.000 0.529 260 T N 1.732 116.222 114.554 -0.106 0.000 2.759 260 T HA 0.014 4.363 4.350 -0.002 0.000 0.269 260 T C 1.647 176.383 174.700 0.060 0.000 1.042 260 T CA 1.134 63.225 62.100 -0.016 0.000 1.140 260 T CB -0.662 68.211 68.868 0.008 0.000 0.864 260 T HN 0.524 nan 8.240 nan 0.000 0.455 261 L N 0.480 121.767 121.223 0.107 0.000 2.450 261 L HA 0.069 4.408 4.340 -0.002 0.000 0.224 261 L C 2.787 179.831 176.870 0.289 0.000 1.149 261 L CA 0.761 55.725 54.840 0.207 0.000 0.816 261 L CB -0.631 41.623 42.059 0.326 0.000 0.932 261 L HN 0.368 nan 8.230 nan 0.000 0.449 262 G N -0.228 108.717 108.800 0.242 0.000 2.448 262 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.219 262 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.219 262 G C 0.907 175.942 174.900 0.226 0.000 1.127 262 G CA 0.664 45.939 45.100 0.292 0.000 0.766 262 G HN 0.558 nan 8.290 nan 0.000 0.552 263 N N -0.963 117.848 118.700 0.185 0.000 2.696 263 N HA -0.184 4.556 4.740 -0.002 0.000 0.249 263 N C 1.340 176.905 175.510 0.091 0.000 1.090 263 N CA 1.774 54.914 53.050 0.149 0.000 0.716 263 N CB -1.372 37.251 38.487 0.227 0.000 1.020 263 N HN 1.208 nan 8.380 nan 0.000 0.548 264 G N -1.277 107.556 108.800 0.056 0.000 2.175 264 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.265 264 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.265 264 G C 0.809 175.702 174.900 -0.011 0.000 0.979 264 G CA 0.935 46.047 45.100 0.021 0.000 0.663 264 G HN 0.623 nan 8.290 nan 0.000 0.533 265 K N -0.724 119.642 120.400 -0.056 0.000 2.374 265 K HA 0.414 4.733 4.320 -0.002 0.000 0.196 265 K C 0.737 177.204 176.600 -0.223 0.000 1.023 265 K CA 0.211 56.395 56.287 -0.172 0.000 1.103 265 K CB 0.725 33.036 32.500 -0.315 0.000 0.848 265 K HN 0.461 nan 8.250 nan 0.000 0.528 266 I N 1.577 122.073 120.570 -0.125 0.000 2.509 266 I HA 0.137 4.306 4.170 -0.002 0.000 0.293 266 I C -0.570 175.574 176.117 0.045 0.000 1.020 266 I CA -1.072 60.192 61.300 -0.061 0.000 1.088 266 I CB 1.818 39.798 38.000 -0.035 0.000 1.267 266 I HN -0.081 nan 8.210 nan 0.000 0.430 267 D N 6.631 127.057 120.400 0.043 0.000 2.455 267 D HA 0.293 4.932 4.640 -0.002 0.000 0.241 267 D C -0.267 176.110 176.300 0.127 0.000 1.138 267 D CA 0.512 54.553 54.000 0.068 0.000 0.877 267 D CB 1.010 41.846 40.800 0.060 0.000 1.187 267 D HN 0.239 nan 8.370 nan 0.000 0.451 268 L N 1.541 122.823 121.223 0.100 0.000 2.303 268 L HA 0.457 4.796 4.340 -0.002 0.000 0.266 268 L C 0.141 177.102 176.870 0.152 0.000 1.011 268 L CA -1.141 53.764 54.840 0.109 0.000 0.818 268 L CB 1.099 43.167 42.059 0.015 0.000 1.326 268 L HN 0.226 nan 8.230 nan 0.000 0.435 269 F N 0.988 120.930 119.950 -0.013 0.000 2.368 269 F HA 0.295 4.822 4.527 -0.001 0.000 0.315 269 F C 1.723 177.498 175.800 -0.041 0.000 1.145 269 F CA -0.679 57.318 58.000 -0.006 0.000 1.095 269 F CB 0.828 39.835 39.000 0.012 0.000 1.286 269 F HN 0.509 nan 8.300 nan 0.000 0.530 270 R N 1.340 121.371 120.500 -0.781 0.000 2.133 270 R HA -0.247 4.092 4.340 -0.002 0.000 0.247 270 R C 0.958 177.082 176.300 -0.293 0.000 1.151 270 R CA 2.038 57.818 56.100 -0.535 0.000 0.971 270 R CB -1.166 28.722 30.300 -0.687 0.000 0.866 270 R HN 0.712 nan 8.270 nan 0.000 0.447 271 N N 0.186 118.760 118.700 -0.211 0.000 2.398 271 N HA 0.039 4.778 4.740 -0.002 0.000 0.188 271 N C 1.023 176.444 175.510 -0.149 0.000 1.122 271 N CA 0.886 53.855 53.050 -0.135 0.000 0.866 271 N CB 0.794 39.207 38.487 -0.123 0.000 0.970 271 N HN 0.541 nan 8.380 nan 0.000 0.462 272 G N -1.029 107.704 108.800 -0.111 0.000 2.195 272 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.224 272 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.224 272 G C 0.211 174.988 174.900 -0.205 0.000 0.990 272 G CA 0.079 45.091 45.100 -0.147 0.000 0.639 272 G HN 0.772 nan 8.290 nan 0.000 0.514 273 A N 0.237 122.974 122.820 -0.138 0.000 2.425 273 A HA 0.639 4.958 4.320 -0.002 0.000 0.249 273 A C 0.318 177.889 177.584 -0.021 0.000 1.084 273 A CA -0.224 51.730 52.037 -0.139 0.000 0.781 273 A CB 0.026 19.001 19.000 -0.041 0.000 1.019 273 A HN 0.703 nan 8.150 nan 0.000 0.490 274 F N 1.270 121.243 119.950 0.039 0.000 2.590 274 F HA 0.075 4.601 4.527 -0.001 0.000 0.389 274 F C 0.729 176.568 175.800 0.064 0.000 1.049 274 F CA 0.005 58.020 58.000 0.026 0.000 1.199 274 F CB 0.368 39.373 39.000 0.008 0.000 1.058 274 F HN 0.458 nan 8.300 nan 0.000 0.556 275 L N 7.466 128.849 121.223 0.267 0.000 2.315 275 L HA 0.412 4.751 4.340 -0.002 0.000 0.283 275 L C -0.289 176.665 176.870 0.140 0.000 1.089 275 L CA -0.230 54.722 54.840 0.187 0.000 0.833 275 L CB 0.208 42.386 42.059 0.199 0.000 1.170 275 L HN 0.378 nan 8.230 nan 0.000 0.442 276 V N 2.817 122.798 119.914 0.111 0.000 3.046 276 V HA 0.770 4.889 4.120 -0.002 0.000 0.316 276 V C -0.193 175.940 176.094 0.065 0.000 1.104 276 V CA -0.811 61.541 62.300 0.086 0.000 1.006 276 V CB 1.771 33.661 31.823 0.111 0.000 1.058 276 V HN 0.889 nan 8.190 nan 0.000 0.440 277 N N 1.106 119.833 118.700 0.045 0.000 2.593 277 N HA 0.384 5.123 4.740 -0.002 0.000 0.304 277 N C 0.541 176.071 175.510 0.034 0.000 1.296 277 N CA -0.711 52.357 53.050 0.029 0.000 0.950 277 N CB 0.039 38.530 38.487 0.006 0.000 1.127 277 N HN 0.533 nan 8.380 nan 0.000 0.587 278 K N -0.197 120.205 120.400 0.002 0.000 2.280 278 K HA -0.026 4.293 4.320 -0.002 0.000 0.202 278 K C 1.089 177.709 176.600 0.033 0.000 1.047 278 K CA 0.902 57.190 56.287 0.001 0.000 0.942 278 K CB -0.223 32.249 32.500 -0.046 0.000 0.739 278 K HN 0.538 nan 8.250 nan 0.000 0.457 279 R N 0.423 120.955 120.500 0.053 0.000 2.334 279 R HA 0.075 4.414 4.340 -0.002 0.000 0.216 279 R C -0.098 176.314 176.300 0.187 0.000 0.905 279 R CA -0.073 56.089 56.100 0.103 0.000 1.064 279 R CB 0.324 30.690 30.300 0.109 0.000 1.046 279 R HN 0.045 nan 8.270 nan 0.000 0.508 280 Q N 0.054 119.944 119.800 0.149 0.000 2.493 280 Q HA -0.164 4.175 4.340 -0.002 0.000 0.260 280 Q C -0.981 175.149 176.000 0.216 0.000 0.905 280 Q CA 1.400 57.320 55.803 0.194 0.000 1.140 280 Q CB -1.956 26.911 28.738 0.215 0.000 1.435 280 Q HN 0.669 nan 8.270 nan 0.000 0.581 281 E N 0.185 120.414 120.200 0.049 0.000 2.216 281 E HA 0.547 4.896 4.350 -0.002 0.000 0.279 281 E C 0.710 177.241 176.600 -0.116 0.000 0.997 281 E CA -0.095 56.167 56.400 -0.231 0.000 0.817 281 E CB 1.089 30.501 29.700 -0.480 0.000 1.096 281 E HN 0.201 nan 8.360 nan 0.000 0.393 282 T N -0.574 113.902 114.554 -0.131 0.000 2.753 282 T HA 0.011 4.360 4.350 -0.002 0.000 0.309 282 T C 1.339 175.997 174.700 -0.071 0.000 1.043 282 T CA -0.085 61.976 62.100 -0.064 0.000 0.964 282 T CB 0.674 69.484 68.868 -0.097 0.000 1.206 282 T HN 0.542 nan 8.240 nan 0.000 0.528 283 S N -0.878 114.797 115.700 -0.042 0.000 2.555 283 S HA 0.149 4.618 4.470 -0.002 0.000 0.230 283 S C 0.637 175.200 174.600 -0.062 0.000 0.978 283 S CA -0.146 58.031 58.200 -0.040 0.000 0.934 283 S CB -0.746 62.443 63.200 -0.020 0.000 0.766 283 S HN 0.612 nan 8.310 nan 0.000 0.533 284 I N 2.979 123.499 120.570 -0.082 0.000 2.328 284 I HA 0.359 4.528 4.170 -0.002 0.000 0.287 284 I C -2.664 173.415 176.117 -0.063 0.000 1.012 284 I CA -2.743 58.518 61.300 -0.066 0.000 1.195 284 I CB 1.442 39.397 38.000 -0.076 0.000 1.350 284 I HN -0.096 nan 8.210 nan 0.000 0.464 285 P HA -0.026 nan 4.420 nan 0.000 0.264 285 P C 0.938 178.213 177.300 -0.042 0.000 1.179 285 P CA 0.844 63.904 63.100 -0.067 0.000 0.763 285 P CB 0.539 32.226 31.700 -0.022 0.000 0.806 286 G N 0.773 109.510 108.800 -0.104 0.000 2.205 286 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.261 286 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.261 286 G C -0.020 174.892 174.900 0.020 0.000 0.980 286 G CA 0.060 45.173 45.100 0.023 0.000 0.632 286 G HN 0.553 nan 8.290 nan 0.000 0.533 287 V N 1.338 121.177 119.914 -0.126 0.000 2.384 287 V HA 0.702 4.821 4.120 -0.002 0.000 0.287 287 V C -0.215 175.772 176.094 -0.179 0.000 1.020 287 V CA -1.008 61.256 62.300 -0.061 0.000 0.850 287 V CB 0.963 32.816 31.823 0.049 0.000 0.987 287 V HN 0.255 nan 8.190 nan 0.000 0.436 288 Y N 2.263 122.542 120.300 -0.035 0.000 2.602 288 Y HA 0.866 5.415 4.550 -0.002 0.000 0.330 288 Y C 0.358 176.294 175.900 0.059 0.000 1.114 288 Y CA -1.073 57.032 58.100 0.009 0.000 1.182 288 Y CB 1.979 40.441 38.460 0.003 0.000 1.305 288 Y HN 0.682 nan 8.280 nan 0.000 0.502 289 A N 2.021 125.002 122.820 0.269 0.000 2.459 289 A HA 0.826 5.145 4.320 -0.002 0.000 0.296 289 A C -1.177 176.569 177.584 0.270 0.000 1.039 289 A CA -0.576 51.636 52.037 0.291 0.000 0.698 289 A CB 0.848 20.016 19.000 0.280 0.000 1.261 289 A HN 0.761 nan 8.150 nan 0.000 0.405 290 I N -0.766 119.962 120.570 0.263 0.000 3.174 290 I HA 0.945 5.114 4.170 -0.002 0.000 0.313 290 I C 0.621 176.856 176.117 0.197 0.000 1.155 290 I CA -0.355 61.063 61.300 0.197 0.000 0.977 290 I CB 1.858 39.945 38.000 0.146 0.000 1.248 290 I HN 1.856 nan 8.210 nan 0.000 0.453 291 G N 2.459 111.346 108.800 0.145 0.000 2.575 291 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.267 291 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.267 291 G C 0.070 175.052 174.900 0.136 0.000 1.264 291 G CA 0.796 45.971 45.100 0.126 0.000 0.935 291 G HN 0.879 nan 8.290 nan 0.000 0.568 292 D N -0.025 120.458 120.400 0.137 0.000 2.384 292 D HA -0.016 4.623 4.640 -0.002 0.000 0.222 292 D C 2.312 178.822 176.300 0.350 0.000 0.976 292 D CA 1.738 55.853 54.000 0.192 0.000 0.915 292 D CB -0.430 40.457 40.800 0.145 0.000 0.896 292 D HN 0.884 nan 8.370 nan 0.000 0.523 293 C N -1.582 117.886 119.300 0.281 0.000 2.799 293 C HA 0.758 5.217 4.460 -0.002 0.000 0.267 293 C C 1.057 176.194 174.990 0.245 0.000 1.257 293 C CA -0.411 58.738 59.018 0.219 0.000 1.702 293 C CB -0.768 27.120 27.740 0.246 0.000 1.934 293 C HN 0.109 nan 8.230 nan 0.000 0.594 294 A N 1.211 124.228 122.820 0.327 0.000 2.437 294 A HA 0.777 5.096 4.320 -0.002 0.000 0.292 294 A C 0.300 178.039 177.584 0.257 0.000 1.173 294 A CA 0.426 52.644 52.037 0.301 0.000 0.785 294 A CB 0.485 19.664 19.000 0.297 0.000 1.351 294 A HN 0.635 nan 8.150 nan 0.000 0.431 295 T N -1.316 113.318 114.554 0.134 0.000 2.771 295 T HA 0.688 5.037 4.350 -0.002 0.000 0.290 295 T C 0.082 174.781 174.700 -0.002 0.000 1.005 295 T CA -0.188 61.897 62.100 -0.025 0.000 0.944 295 T CB 0.647 69.339 68.868 -0.293 0.000 1.147 295 T HN 1.042 nan 8.240 nan 0.000 0.534 296 I N -0.917 119.620 120.570 -0.055 0.000 2.984 296 I HA 0.443 4.613 4.170 -0.002 0.000 0.303 296 I C -1.956 174.185 176.117 0.038 0.000 1.381 296 I CA -1.416 59.891 61.300 0.012 0.000 0.988 296 I CB 2.207 40.203 38.000 -0.007 0.000 1.307 296 I HN 0.819 nan 8.210 nan 0.000 0.460 297 Y N 4.836 125.125 120.300 -0.019 0.000 2.327 297 Y HA 0.346 4.895 4.550 -0.002 0.000 0.336 297 Y C -0.443 175.463 175.900 0.010 0.000 1.035 297 Y CA -0.160 57.940 58.100 -0.001 0.000 1.165 297 Y CB 0.675 39.143 38.460 0.014 0.000 1.181 297 Y HN 0.383 nan 8.280 nan 0.000 0.494 298 D N 5.078 125.133 120.400 -0.575 0.000 2.359 298 D HA 0.104 4.743 4.640 -0.002 0.000 0.230 298 D C 0.110 176.083 176.300 -0.545 0.000 1.118 298 D CA -0.066 53.700 54.000 -0.390 0.000 0.844 298 D CB 0.644 41.312 40.800 -0.220 0.000 1.059 298 D HN 0.681 nan 8.370 nan 0.000 0.493 299 N N 2.591 121.131 118.700 -0.267 0.000 2.459 299 N HA -0.072 4.667 4.740 -0.002 0.000 0.181 299 N C 1.297 176.758 175.510 -0.081 0.000 1.046 299 N CA 0.449 53.429 53.050 -0.116 0.000 0.904 299 N CB 0.287 38.795 38.487 0.035 0.000 0.964 299 N HN 0.521 nan 8.380 nan 0.000 0.444 300 A N 0.635 123.392 122.820 -0.106 0.000 1.874 300 A HA -0.085 4.234 4.320 -0.002 0.000 0.214 300 A C 2.322 179.822 177.584 -0.140 0.000 1.189 300 A CA 1.941 53.909 52.037 -0.116 0.000 0.615 300 A CB -0.829 18.105 19.000 -0.110 0.000 0.830 300 A HN 0.420 nan 8.150 nan 0.000 0.443 301 T N -4.444 110.067 114.554 -0.072 0.000 3.067 301 T HA 0.139 4.488 4.350 -0.002 0.000 0.257 301 T C 0.750 175.532 174.700 0.138 0.000 1.105 301 T CA 0.493 62.664 62.100 0.118 0.000 1.104 301 T CB -0.247 68.698 68.868 0.129 0.000 0.925 301 T HN 0.468 nan 8.240 nan 0.000 0.498 302 R N 1.010 121.471 120.500 -0.064 0.000 3.332 302 R HA -0.123 4.216 4.340 -0.002 0.000 0.263 302 R C -1.083 175.220 176.300 0.005 0.000 1.053 302 R CA 0.831 56.912 56.100 -0.032 0.000 0.705 302 R CB -1.838 28.572 30.300 0.183 0.000 1.166 302 R HN 0.607 nan 8.270 nan 0.000 0.427 303 D N -2.030 118.198 120.400 -0.285 0.000 2.639 303 D HA 0.251 4.891 4.640 -0.002 0.000 0.271 303 D C -0.670 175.586 176.300 -0.073 0.000 1.254 303 D CA -0.287 53.729 54.000 0.025 0.000 0.810 303 D CB 1.321 42.184 40.800 0.105 0.000 1.351 303 D HN -0.033 nan 8.370 nan 0.000 0.427 304 T N 1.547 116.198 114.554 0.162 0.000 2.926 304 T HA 0.406 4.755 4.350 -0.002 0.000 0.307 304 T C 0.101 174.780 174.700 -0.035 0.000 1.059 304 T CA 0.067 62.213 62.100 0.077 0.000 1.122 304 T CB 0.229 69.155 68.868 0.096 0.000 0.972 304 T HN 0.337 nan 8.240 nan 0.000 0.545 305 N N 0.090 118.667 118.700 -0.204 0.000 3.020 305 N HA 0.298 5.037 4.740 -0.002 0.000 0.248 305 N C -2.220 173.176 175.510 -0.190 0.000 1.480 305 N CA -0.751 52.225 53.050 -0.123 0.000 0.874 305 N CB 1.360 39.843 38.487 -0.008 0.000 1.433 305 N HN 0.588 nan 8.380 nan 0.000 0.530 306 Y N 1.212 121.453 120.300 -0.099 0.000 2.326 306 Y HA 0.682 5.231 4.550 -0.002 0.000 0.331 306 Y C -0.995 174.934 175.900 0.048 0.000 0.962 306 Y CA -0.636 57.442 58.100 -0.037 0.000 1.167 306 Y CB 0.590 39.102 38.460 0.086 0.000 1.148 306 Y HN 0.413 nan 8.280 nan 0.000 0.463 307 I N 6.396 126.691 120.570 -0.458 0.000 2.542 307 I HA 0.392 4.561 4.170 -0.002 0.000 0.278 307 I C -0.445 175.447 176.117 -0.376 0.000 1.069 307 I CA -0.932 60.201 61.300 -0.278 0.000 1.100 307 I CB 1.639 39.587 38.000 -0.086 0.000 1.204 307 I HN 0.801 nan 8.210 nan 0.000 0.470 308 A N 8.410 131.000 122.820 -0.384 0.000 2.797 308 A HA 0.668 4.987 4.320 -0.002 0.000 0.296 308 A C -0.352 177.219 177.584 -0.022 0.000 1.580 308 A CA 0.266 52.175 52.037 -0.213 0.000 1.277 308 A CB -0.292 18.683 19.000 -0.042 0.000 1.101 308 A HN 0.686 nan 8.150 nan 0.000 0.562 309 L N 1.009 122.202 121.223 -0.050 0.000 2.409 309 L HA 0.491 4.830 4.340 -0.002 0.000 0.262 309 L C 1.357 178.194 176.870 -0.056 0.000 0.992 309 L CA -0.720 54.100 54.840 -0.034 0.000 0.817 309 L CB 2.037 44.060 42.059 -0.059 0.000 1.350 309 L HN 0.558 nan 8.230 nan 0.000 0.411 310 A N 1.016 123.782 122.820 -0.090 0.000 1.908 310 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 310 A C 2.255 179.778 177.584 -0.101 0.000 1.181 310 A CA 2.228 54.184 52.037 -0.134 0.000 0.627 310 A CB -0.655 18.169 19.000 -0.294 0.000 0.818 310 A HN 0.906 nan 8.150 nan 0.000 0.445 311 S N 0.940 116.577 115.700 -0.106 0.000 2.374 311 S HA -0.248 4.221 4.470 -0.002 0.000 0.227 311 S C 1.674 176.246 174.600 -0.046 0.000 1.037 311 S CA 1.593 59.743 58.200 -0.083 0.000 1.024 311 S CB -0.736 62.412 63.200 -0.086 0.000 0.861 311 S HN 0.623 nan 8.310 nan 0.000 0.456 312 N N 2.565 121.241 118.700 -0.040 0.000 2.216 312 N HA 0.155 4.894 4.740 -0.002 0.000 0.183 312 N C 2.029 177.544 175.510 0.008 0.000 1.017 312 N CA 1.259 54.298 53.050 -0.018 0.000 0.861 312 N CB -0.988 37.478 38.487 -0.036 0.000 0.986 312 N HN 0.593 nan 8.380 nan 0.000 0.428 313 A N 1.157 123.986 122.820 0.016 0.000 1.865 313 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 313 A C 2.522 180.148 177.584 0.070 0.000 1.191 313 A CA 1.615 53.691 52.037 0.065 0.000 0.623 313 A CB -0.960 18.105 19.000 0.109 0.000 0.826 313 A HN 0.090 nan 8.150 nan 0.000 0.444 314 V N -0.050 119.891 119.914 0.046 0.000 2.255 314 V HA -0.310 3.809 4.120 -0.002 0.000 0.247 314 V C 2.699 178.816 176.094 0.039 0.000 1.051 314 V CA 2.476 64.801 62.300 0.041 0.000 1.018 314 V CB -0.837 30.983 31.823 -0.005 0.000 0.641 314 V HN 0.557 nan 8.190 nan 0.000 0.445 315 R N 0.305 120.821 120.500 0.027 0.000 2.075 315 R HA -0.119 4.220 4.340 -0.002 0.000 0.232 315 R C 2.455 178.778 176.300 0.039 0.000 1.126 315 R CA 1.849 57.968 56.100 0.033 0.000 0.963 315 R CB -0.821 29.493 30.300 0.023 0.000 0.858 315 R HN 0.758 nan 8.270 nan 0.000 0.435 316 T N -1.868 112.713 114.554 0.045 0.000 2.821 316 T HA -0.067 4.282 4.350 -0.002 0.000 0.267 316 T C 2.145 176.878 174.700 0.056 0.000 1.046 316 T CA 1.173 63.307 62.100 0.057 0.000 1.139 316 T CB -0.589 68.323 68.868 0.072 0.000 0.871 316 T HN 0.343 nan 8.240 nan 0.000 0.454 317 G N 1.356 110.190 108.800 0.057 0.000 2.422 317 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.218 317 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.218 317 G C 1.540 176.449 174.900 0.015 0.000 1.146 317 G CA 0.638 45.764 45.100 0.044 0.000 0.769 317 G HN 0.566 nan 8.290 nan 0.000 0.547 318 I N 0.329 120.919 120.570 0.032 0.000 2.286 318 I HA -0.119 4.050 4.170 -0.002 0.000 0.245 318 I C 2.706 178.858 176.117 0.058 0.000 1.104 318 I CA 0.389 61.715 61.300 0.043 0.000 1.397 318 I CB -0.139 37.920 38.000 0.098 0.000 1.072 318 I HN 0.023 nan 8.210 nan 0.000 0.417 319 V N 1.091 121.026 119.914 0.035 0.000 2.307 319 V HA -0.255 3.864 4.120 -0.002 0.000 0.245 319 V C 2.741 178.840 176.094 0.007 0.000 1.045 319 V CA 1.937 64.249 62.300 0.019 0.000 1.024 319 V CB -1.029 30.797 31.823 0.006 0.000 0.651 319 V HN 0.471 nan 8.190 nan 0.000 0.449 320 A N 0.067 122.875 122.820 -0.020 0.000 1.933 320 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 320 A C 2.430 179.840 177.584 -0.289 0.000 1.175 320 A CA 2.121 54.077 52.037 -0.134 0.000 0.628 320 A CB -0.772 18.177 19.000 -0.085 0.000 0.814 320 A HN 0.567 nan 8.150 nan 0.000 0.444 321 A N -0.767 121.938 122.820 -0.192 0.000 1.851 321 A HA -0.226 4.093 4.320 -0.002 0.000 0.216 321 A C 2.099 179.537 177.584 -0.243 0.000 1.195 321 A CA 1.703 53.603 52.037 -0.228 0.000 0.622 321 A CB -1.045 17.832 19.000 -0.206 0.000 0.831 321 A HN 0.653 nan 8.150 nan 0.000 0.444 322 H N 0.191 119.233 119.070 -0.047 0.000 2.319 322 H HA -0.105 4.450 4.556 -0.002 0.000 0.299 322 H C 2.084 177.323 175.328 -0.150 0.000 1.092 322 H CA 1.689 57.718 56.048 -0.031 0.000 1.302 322 H CB -0.372 29.397 29.762 0.012 0.000 1.373 322 H HN 0.506 nan 8.280 nan 0.000 0.497 323 N N 0.754 119.452 118.700 -0.004 0.000 2.084 323 N HA -0.111 4.628 4.740 -0.002 0.000 0.190 323 N C 2.069 177.534 175.510 -0.076 0.000 1.030 323 N CA 1.141 54.194 53.050 0.005 0.000 0.849 323 N CB -0.254 38.308 38.487 0.125 0.000 1.012 323 N HN 0.288 nan 8.380 nan 0.000 0.423 324 A N 0.360 122.969 122.820 -0.351 0.000 2.019 324 A HA -0.087 4.232 4.320 -0.002 0.000 0.219 324 A C 2.056 179.513 177.584 -0.211 0.000 1.164 324 A CA 0.818 52.625 52.037 -0.384 0.000 0.644 324 A CB -0.393 18.210 19.000 -0.660 0.000 0.805 324 A HN 0.432 nan 8.150 nan 0.000 0.449 325 C N -0.933 118.179 119.300 -0.314 0.000 2.614 325 C HA 0.511 4.970 4.460 -0.002 0.000 0.299 325 C C 1.886 176.625 174.990 -0.418 0.000 1.293 325 C CA 0.058 58.806 59.018 -0.449 0.000 1.713 325 C CB -1.199 25.995 27.740 -0.911 0.000 1.890 325 C HN 1.000 nan 8.230 nan 0.000 0.602 326 G N 0.825 109.512 108.800 -0.188 0.000 2.199 326 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.254 326 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.254 326 G C 0.171 175.041 174.900 -0.050 0.000 0.982 326 G CA 0.432 45.482 45.100 -0.083 0.000 0.632 326 G HN 0.461 nan 8.290 nan 0.000 0.529 327 T N 1.427 115.941 114.554 -0.066 0.000 2.727 327 T HA 0.454 4.803 4.350 -0.002 0.000 0.298 327 T C -0.169 174.562 174.700 0.052 0.000 0.942 327 T CA 0.150 62.285 62.100 0.058 0.000 0.997 327 T CB 1.398 70.404 68.868 0.231 0.000 0.917 327 T HN 0.361 nan 8.240 nan 0.000 0.487 328 D N 3.264 123.688 120.400 0.039 0.000 2.401 328 D HA 0.291 4.930 4.640 -0.002 0.000 0.254 328 D C -0.711 175.591 176.300 0.004 0.000 1.192 328 D CA -0.189 53.827 54.000 0.028 0.000 0.885 328 D CB 0.287 41.101 40.800 0.023 0.000 1.147 328 D HN 0.209 nan 8.370 nan 0.000 0.478 329 L N 3.399 124.613 121.223 -0.015 0.000 2.541 329 L HA 0.369 4.708 4.340 -0.002 0.000 0.266 329 L C -1.242 175.593 176.870 -0.058 0.000 0.966 329 L CA -0.559 54.230 54.840 -0.086 0.000 0.871 329 L CB 1.796 43.725 42.059 -0.217 0.000 1.232 329 L HN 0.449 nan 8.230 nan 0.000 0.408 330 E N 2.983 123.154 120.200 -0.048 0.000 2.200 330 E HA 0.606 4.955 4.350 -0.002 0.000 0.283 330 E C 0.220 176.798 176.600 -0.037 0.000 1.015 330 E CA -0.432 55.951 56.400 -0.029 0.000 0.819 330 E CB 1.132 30.818 29.700 -0.022 0.000 1.081 330 E HN 0.896 nan 8.360 nan 0.000 0.397 331 G N 3.200 111.989 108.800 -0.019 0.000 2.664 331 G HA2 0.161 4.120 3.960 -0.002 0.000 0.242 331 G HA3 0.161 4.120 3.960 -0.002 0.000 0.242 331 G C 0.778 175.685 174.900 0.012 0.000 1.225 331 G CA -0.238 44.860 45.100 -0.003 0.000 0.849 331 G HN 0.749 nan 8.290 nan 0.000 0.581 332 I N -1.499 119.094 120.570 0.039 0.000 4.018 332 I HA 0.526 4.696 4.170 -0.002 0.000 0.337 332 I C 0.887 177.082 176.117 0.131 0.000 1.327 332 I CA 0.180 61.518 61.300 0.063 0.000 1.100 332 I CB -0.271 37.763 38.000 0.057 0.000 1.025 332 I HN 0.982 nan 8.210 nan 0.000 0.396 333 G N 1.780 110.671 108.800 0.151 0.000 2.712 333 G HA2 0.047 4.006 3.960 -0.002 0.000 0.683 333 G HA3 0.047 4.006 3.960 -0.002 0.000 0.683 333 G C -0.695 174.264 174.900 0.099 0.000 1.320 333 G CA -0.392 44.833 45.100 0.207 0.000 0.847 333 G HN 0.982 nan 8.290 nan 0.000 0.553 334 V N -3.854 116.092 119.914 0.052 0.000 3.160 334 V HA 0.908 5.028 4.120 -0.002 0.000 0.310 334 V C 0.347 176.435 176.094 -0.009 0.000 1.181 334 V CA -0.496 61.814 62.300 0.017 0.000 1.047 334 V CB 1.882 33.707 31.823 0.004 0.000 1.068 334 V HN 0.888 nan 8.190 nan 0.000 0.441 335 Q N 0.922 120.720 119.800 -0.004 0.000 2.171 335 Q HA 0.473 4.812 4.340 -0.002 0.000 0.218 335 Q C 1.315 177.313 176.000 -0.004 0.000 0.822 335 Q CA 0.774 56.572 55.803 -0.008 0.000 0.987 335 Q CB 0.938 29.682 28.738 0.010 0.000 1.144 335 Q HN 1.821 nan 8.270 nan 0.000 0.494 336 G N 0.455 109.254 108.800 -0.002 0.000 2.198 336 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.260 336 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.260 336 G C -0.006 174.863 174.900 -0.052 0.000 1.025 336 G CA 0.372 45.486 45.100 0.024 0.000 0.769 336 G HN 0.257 nan 8.290 nan 0.000 0.507 337 S N 0.096 115.759 115.700 -0.062 0.000 2.558 337 S HA 0.430 4.899 4.470 -0.002 0.000 0.288 337 S C 0.501 174.985 174.600 -0.194 0.000 1.318 337 S CA 0.746 58.892 58.200 -0.090 0.000 1.056 337 S CB 0.784 63.977 63.200 -0.012 0.000 0.853 337 S HN 1.366 nan 8.310 nan 0.000 0.505 338 N N -0.208 118.341 118.700 -0.252 0.000 2.961 338 N HA 0.696 5.435 4.740 -0.002 0.000 0.245 338 N C -0.854 174.522 175.510 -0.224 0.000 1.404 338 N CA -1.001 51.839 53.050 -0.351 0.000 0.880 338 N CB 0.929 38.989 38.487 -0.711 0.000 1.461 338 N HN 0.654 nan 8.380 nan 0.000 0.510 339 G N -0.579 108.092 108.800 -0.214 0.000 2.672 339 G HA2 0.765 4.724 3.960 -0.002 0.000 0.292 339 G HA3 0.765 4.724 3.960 -0.002 0.000 0.292 339 G C -1.706 173.131 174.900 -0.105 0.000 1.375 339 G CA -0.848 44.194 45.100 -0.097 0.000 0.890 339 G HN 0.801 nan 8.290 nan 0.000 0.476 340 I N -0.163 120.382 120.570 -0.043 0.000 2.722 340 I HA 0.645 4.815 4.170 -0.002 0.000 0.292 340 I C -1.291 174.813 176.117 -0.021 0.000 1.267 340 I CA -0.668 60.606 61.300 -0.043 0.000 1.036 340 I CB 2.301 40.281 38.000 -0.034 0.000 1.281 340 I HN 0.565 nan 8.210 nan 0.000 0.423 341 S N 8.150 123.845 115.700 -0.009 0.000 2.756 341 S HA 0.695 5.164 4.470 -0.002 0.000 0.303 341 S C -1.297 173.267 174.600 -0.060 0.000 1.135 341 S CA -0.590 57.633 58.200 0.037 0.000 1.066 341 S CB 0.663 63.940 63.200 0.127 0.000 1.008 341 S HN 0.401 nan 8.310 nan 0.000 0.482 342 I N 5.036 125.536 120.570 -0.116 0.000 2.499 342 I HA 0.323 4.492 4.170 -0.002 0.000 0.288 342 I C -0.453 175.559 176.117 -0.175 0.000 1.048 342 I CA -0.552 60.612 61.300 -0.227 0.000 1.062 342 I CB 0.866 38.753 38.000 -0.189 0.000 1.238 342 I HN 0.906 nan 8.210 nan 0.000 0.426 343 Y N 4.925 125.114 120.300 -0.185 0.000 3.225 343 Y HA -0.259 4.289 4.550 -0.002 0.000 0.211 343 Y C 1.594 177.393 175.900 -0.168 0.000 1.223 343 Y CA 0.805 58.758 58.100 -0.244 0.000 1.284 343 Y CB -1.428 36.730 38.460 -0.504 0.000 1.367 343 Y HN 1.001 nan 8.280 nan 0.000 0.566 344 G N -0.722 108.036 108.800 -0.070 0.000 2.179 344 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.260 344 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.260 344 G C -0.296 174.294 174.900 -0.517 0.000 0.977 344 G CA 0.017 44.985 45.100 -0.220 0.000 0.641 344 G HN 0.538 nan 8.290 nan 0.000 0.533 345 L N 2.648 123.637 121.223 -0.390 0.000 2.265 345 L HA 0.660 5.000 4.340 -0.002 0.000 0.289 345 L C -0.261 176.382 176.870 -0.380 0.000 1.033 345 L CA -1.461 53.162 54.840 -0.361 0.000 0.814 345 L CB 0.489 42.456 42.059 -0.153 0.000 1.203 345 L HN 0.225 nan 8.230 nan 0.000 0.423 346 H N 6.816 125.838 119.070 -0.080 0.000 2.488 346 H HA 0.566 5.121 4.556 -0.002 0.000 0.322 346 H C -0.619 174.655 175.328 -0.091 0.000 1.078 346 H CA -0.450 55.544 56.048 -0.090 0.000 1.260 346 H CB 1.278 30.986 29.762 -0.090 0.000 1.425 346 H HN 0.598 nan 8.280 nan 0.000 0.471 347 M N 2.759 122.359 119.600 0.000 0.000 2.518 347 M HA 0.486 4.965 4.480 -0.002 0.000 0.300 347 M C -0.542 175.812 176.300 0.090 0.000 1.175 347 M CA -1.253 54.028 55.300 -0.033 0.000 0.890 347 M CB 3.127 35.526 32.600 -0.334 0.000 1.710 347 M HN 0.344 nan 8.290 nan 0.000 0.453 348 V N -0.521 119.508 119.914 0.191 0.000 2.971 348 V HA 0.998 5.117 4.120 -0.002 0.000 0.309 348 V C -0.657 175.519 176.094 0.137 0.000 1.130 348 V CA -0.614 61.771 62.300 0.143 0.000 0.964 348 V CB 1.659 33.489 31.823 0.011 0.000 1.029 348 V HN 1.037 nan 8.190 nan 0.000 0.427 349 S N 1.075 116.739 115.700 -0.061 0.000 2.596 349 S HA 0.907 5.376 4.470 -0.002 0.000 0.270 349 S C -0.718 173.777 174.600 -0.174 0.000 1.155 349 S CA -0.143 57.927 58.200 -0.216 0.000 0.827 349 S CB 2.124 64.948 63.200 -0.626 0.000 1.130 349 S HN 1.877 nan 8.310 nan 0.000 0.467 350 T N -0.133 114.344 114.554 -0.128 0.000 2.889 350 T HA 0.675 5.024 4.350 -0.002 0.000 0.315 350 T C 0.472 175.141 174.700 -0.050 0.000 1.291 350 T CA 1.063 63.126 62.100 -0.061 0.000 1.028 350 T CB 0.595 69.469 68.868 0.009 0.000 1.235 350 T HN 2.584 nan 8.240 nan 0.000 0.491 351 G N 2.247 111.030 108.800 -0.029 0.000 2.569 351 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.259 351 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.259 351 G C -0.821 174.043 174.900 -0.061 0.000 1.263 351 G CA -0.017 45.056 45.100 -0.045 0.000 0.928 351 G HN 0.961 nan 8.290 nan 0.000 0.572 352 L N 1.530 122.694 121.223 -0.098 0.000 2.334 352 L HA 0.564 4.903 4.340 -0.002 0.000 0.277 352 L C 1.530 178.339 176.870 -0.102 0.000 1.075 352 L CA -0.195 54.582 54.840 -0.106 0.000 0.804 352 L CB 1.611 43.574 42.059 -0.160 0.000 1.174 352 L HN 1.014 nan 8.230 nan 0.000 0.438 353 T N -0.928 113.575 114.554 -0.086 0.000 2.816 353 T HA 0.162 4.511 4.350 -0.002 0.000 0.282 353 T C 0.923 175.586 174.700 -0.061 0.000 0.993 353 T CA -0.711 61.345 62.100 -0.073 0.000 0.994 353 T CB 1.093 69.928 68.868 -0.055 0.000 1.025 353 T HN 0.451 nan 8.240 nan 0.000 0.529 354 L N 0.846 122.040 121.223 -0.049 0.000 2.046 354 L HA -0.040 4.299 4.340 -0.002 0.000 0.208 354 L C 2.535 179.389 176.870 -0.026 0.000 1.077 354 L CA 1.816 56.627 54.840 -0.049 0.000 0.747 354 L CB -1.082 40.951 42.059 -0.043 0.000 0.896 354 L HN 0.724 nan 8.230 nan 0.000 0.432 355 E N -0.150 120.040 120.200 -0.017 0.000 2.077 355 E HA -0.270 4.079 4.350 -0.002 0.000 0.193 355 E C 2.192 178.792 176.600 -0.001 0.000 0.989 355 E CA 1.322 57.718 56.400 -0.007 0.000 0.800 355 E CB -0.399 29.297 29.700 -0.007 0.000 0.746 355 E HN 0.401 nan 8.360 nan 0.000 0.452 356 K N 1.236 121.629 120.400 -0.012 0.000 2.057 356 K HA -0.019 4.300 4.320 -0.002 0.000 0.207 356 K C 2.030 178.656 176.600 0.042 0.000 1.049 356 K CA 1.356 57.642 56.287 -0.003 0.000 0.931 356 K CB -0.435 32.044 32.500 -0.034 0.000 0.714 356 K HN 0.096 nan 8.250 nan 0.000 0.440 357 A N 0.934 123.770 122.820 0.027 0.000 1.908 357 A HA -0.209 4.111 4.320 -0.002 0.000 0.218 357 A C 1.922 179.635 177.584 0.215 0.000 1.181 357 A CA 1.920 54.014 52.037 0.096 0.000 0.627 357 A CB -0.437 18.535 19.000 -0.047 0.000 0.818 357 A HN 0.339 nan 8.150 nan 0.000 0.445 358 K N -0.969 119.491 120.400 0.100 0.000 2.103 358 K HA -0.021 4.298 4.320 -0.002 0.000 0.204 358 K C 2.030 178.666 176.600 0.059 0.000 1.052 358 K CA 0.763 57.097 56.287 0.078 0.000 0.945 358 K CB -0.126 32.394 32.500 0.033 0.000 0.722 358 K HN 0.229 nan 8.250 nan 0.000 0.443 359 R N 0.767 121.297 120.500 0.050 0.000 2.285 359 R HA -0.012 4.327 4.340 -0.002 0.000 0.213 359 R C 1.612 177.935 176.300 0.039 0.000 1.068 359 R CA 0.761 56.880 56.100 0.031 0.000 1.004 359 R CB -0.056 30.255 30.300 0.019 0.000 0.873 359 R HN 0.268 nan 8.270 nan 0.000 0.467 360 L N -1.014 120.261 121.223 0.086 0.000 2.693 360 L HA 0.214 4.553 4.340 -0.002 0.000 0.235 360 L C 0.999 177.833 176.870 -0.060 0.000 1.127 360 L CA 0.372 55.255 54.840 0.072 0.000 0.914 360 L CB 0.482 42.676 42.059 0.225 0.000 1.193 360 L HN 0.315 nan 8.230 nan 0.000 0.502 361 G N -0.034 108.744 108.800 -0.037 0.000 2.175 361 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.244 361 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.244 361 G C 0.095 174.897 174.900 -0.162 0.000 0.982 361 G CA -0.504 44.523 45.100 -0.123 0.000 0.641 361 G HN 0.159 nan 8.290 nan 0.000 0.527 362 F N 1.284 121.226 119.950 -0.014 0.000 2.443 362 F HA 0.424 4.950 4.527 -0.001 0.000 0.353 362 F C 0.954 176.737 175.800 -0.029 0.000 1.101 362 F CA -0.145 57.845 58.000 -0.017 0.000 1.226 362 F CB 0.951 39.939 39.000 -0.020 0.000 1.140 362 F HN -0.010 nan 8.300 nan 0.000 0.557 363 D N 3.319 123.815 120.400 0.160 0.000 2.713 363 D HA 0.285 4.924 4.640 -0.002 0.000 0.229 363 D C -0.194 176.130 176.300 0.040 0.000 1.136 363 D CA -0.002 54.040 54.000 0.071 0.000 1.010 363 D CB -0.278 40.553 40.800 0.052 0.000 1.084 363 D HN 0.505 nan 8.370 nan 0.000 0.495 364 A N 1.093 123.923 122.820 0.017 0.000 2.271 364 A HA 0.841 5.160 4.320 -0.002 0.000 0.288 364 A C -0.202 177.251 177.584 -0.218 0.000 1.094 364 A CA -0.255 51.714 52.037 -0.115 0.000 0.828 364 A CB 1.143 20.087 19.000 -0.093 0.000 1.091 364 A HN 0.500 nan 8.150 nan 0.000 0.493 365 A N -0.485 122.061 122.820 -0.456 0.000 2.587 365 A HA 0.695 5.014 4.320 -0.002 0.000 0.293 365 A C -1.151 176.131 177.584 -0.502 0.000 1.087 365 A CA -0.317 51.440 52.037 -0.467 0.000 0.692 365 A CB 1.260 19.924 19.000 -0.559 0.000 1.291 365 A HN 2.022 nan 8.150 nan 0.000 0.407 366 V N 0.184 119.989 119.914 -0.183 0.000 2.769 366 V HA 0.858 4.977 4.120 -0.002 0.000 0.312 366 V C -0.471 175.713 176.094 0.151 0.000 1.061 366 V CA 0.143 62.438 62.300 -0.008 0.000 0.931 366 V CB 2.135 33.955 31.823 -0.005 0.000 1.010 366 V HN 1.264 nan 8.190 nan 0.000 0.433 367 T N 5.634 120.334 114.554 0.243 0.000 2.840 367 T HA 0.594 4.943 4.350 -0.002 0.000 0.287 367 T C -0.721 174.072 174.700 0.155 0.000 0.991 367 T CA -0.425 61.806 62.100 0.219 0.000 0.964 367 T CB 0.787 69.796 68.868 0.236 0.000 0.954 367 T HN 0.977 nan 8.240 nan 0.000 0.438 368 E N 3.799 124.087 120.200 0.147 0.000 2.393 368 E HA 0.660 5.009 4.350 -0.002 0.000 0.265 368 E C -1.726 175.025 176.600 0.252 0.000 0.941 368 E CA -1.057 55.431 56.400 0.148 0.000 0.801 368 E CB 2.149 31.899 29.700 0.083 0.000 1.313 368 E HN 0.518 nan 8.360 nan 0.000 0.435 369 Y N -0.579 119.740 120.300 0.031 0.000 2.565 369 Y HA 0.323 4.872 4.550 -0.002 0.000 0.330 369 Y C -1.605 174.295 175.900 0.000 0.000 1.150 369 Y CA -0.300 57.823 58.100 0.038 0.000 1.055 369 Y CB 2.707 41.221 38.460 0.089 0.000 1.337 369 Y HN 0.642 nan 8.280 nan 0.000 0.457 370 T N 4.608 118.965 114.554 -0.328 0.000 2.879 370 T HA 0.526 4.875 4.350 -0.002 0.000 0.290 370 T C -1.886 172.650 174.700 -0.274 0.000 0.993 370 T CA -0.554 61.414 62.100 -0.219 0.000 0.975 370 T CB 1.428 70.191 68.868 -0.174 0.000 0.981 370 T HN 0.562 nan 8.240 nan 0.000 0.439 371 D N 1.285 121.638 120.400 -0.080 0.000 2.671 371 D HA 0.247 4.886 4.640 -0.002 0.000 0.273 371 D C -1.011 175.303 176.300 0.022 0.000 1.264 371 D CA -0.574 53.427 54.000 0.003 0.000 0.788 371 D CB 1.378 42.303 40.800 0.208 0.000 1.324 371 D HN 0.234 nan 8.370 nan 0.000 0.424 372 N N 0.970 119.667 118.700 -0.006 0.000 2.482 372 N HA 0.027 4.766 4.740 -0.002 0.000 0.260 372 N C 0.742 176.205 175.510 -0.079 0.000 1.236 372 N CA 0.021 53.015 53.050 -0.092 0.000 0.938 372 N CB 1.124 39.548 38.487 -0.106 0.000 1.128 372 N HN 0.438 nan 8.380 nan 0.000 0.448 373 Q N 1.540 121.142 119.800 -0.330 0.000 2.084 373 Q HA -0.060 4.279 4.340 -0.002 0.000 0.202 373 Q C -0.425 175.498 176.000 -0.129 0.000 0.978 373 Q CA 1.806 57.454 55.803 -0.259 0.000 0.844 373 Q CB 0.291 28.498 28.738 -0.885 0.000 0.898 373 Q HN 0.508 nan 8.270 nan 0.000 0.426 374 K N -0.482 119.815 120.400 -0.172 0.000 2.352 374 K HA 0.515 4.834 4.320 -0.002 0.000 0.240 374 K C -2.660 173.823 176.600 -0.196 0.000 1.017 374 K CA -2.512 53.702 56.287 -0.123 0.000 0.851 374 K CB 1.377 33.821 32.500 -0.094 0.000 1.261 374 K HN -0.205 nan 8.250 nan 0.000 0.451 375 P HA -0.073 nan 4.420 nan 0.000 0.266 375 P C 0.110 177.102 177.300 -0.513 0.000 1.193 375 P CA 0.254 63.033 63.100 -0.535 0.000 0.770 375 P CB 0.457 31.459 31.700 -1.163 0.000 0.836 376 E N 2.072 122.086 120.200 -0.309 0.000 2.209 376 E HA -0.174 4.175 4.350 -0.002 0.000 0.196 376 E C 1.495 178.038 176.600 -0.095 0.000 0.993 376 E CA 1.419 57.731 56.400 -0.146 0.000 0.819 376 E CB -0.769 28.908 29.700 -0.039 0.000 0.745 376 E HN 0.631 nan 8.360 nan 0.000 0.477 377 F N 0.255 120.203 119.950 -0.004 0.000 2.771 377 F HA 0.114 4.640 4.527 -0.001 0.000 0.299 377 F C 0.815 176.604 175.800 -0.019 0.000 1.177 377 F CA -0.449 57.544 58.000 -0.012 0.000 1.450 377 F CB -0.295 38.701 39.000 -0.007 0.000 1.114 377 F HN -0.236 nan 8.300 nan 0.000 0.587 378 I N 2.792 123.303 120.570 -0.099 0.000 2.517 378 I HA -0.001 4.168 4.170 -0.002 0.000 0.285 378 I C 1.404 177.514 176.117 -0.013 0.000 1.106 378 I CA -0.192 61.099 61.300 -0.016 0.000 1.402 378 I CB 0.540 38.479 38.000 -0.101 0.000 1.399 378 I HN 0.264 nan 8.210 nan 0.000 0.535 379 E N 5.718 125.918 120.200 -0.001 0.000 2.023 379 E HA -0.163 4.186 4.350 -0.002 0.000 0.196 379 E C 0.036 176.361 176.600 -0.457 0.000 1.003 379 E CA 1.758 58.036 56.400 -0.204 0.000 0.809 379 E CB -0.026 29.614 29.700 -0.100 0.000 0.755 379 E HN 0.659 nan 8.360 nan 0.000 0.449 380 H N -3.046 116.079 119.070 0.092 0.000 2.894 380 H HA 0.490 5.045 4.556 -0.002 0.000 0.368 380 H C 0.579 175.982 175.328 0.126 0.000 1.181 380 H CA -0.118 55.989 56.048 0.098 0.000 1.146 380 H CB 2.056 31.873 29.762 0.092 0.000 1.839 380 H HN 0.220 nan 8.280 nan 0.000 0.557 381 G N 0.719 109.690 108.800 0.285 0.000 2.136 381 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.242 381 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.242 381 G C -0.052 175.050 174.900 0.337 0.000 0.989 381 G CA 0.103 45.374 45.100 0.287 0.000 0.682 381 G HN 0.594 nan 8.290 nan 0.000 0.522 382 N N 0.253 119.088 118.700 0.226 0.000 2.495 382 N HA 0.810 5.549 4.740 -0.002 0.000 0.280 382 N C -0.235 175.403 175.510 0.215 0.000 1.168 382 N CA -0.119 52.988 53.050 0.094 0.000 0.978 382 N CB 0.795 39.273 38.487 -0.015 0.000 1.191 382 N HN 0.695 nan 8.380 nan 0.000 0.497 383 F N -1.008 118.981 119.950 0.065 0.000 2.708 383 F HA 0.548 5.074 4.527 -0.002 0.000 0.309 383 F C -3.040 172.786 175.800 0.044 0.000 1.120 383 F CA -1.728 56.303 58.000 0.052 0.000 0.978 383 F CB 0.942 39.979 39.000 0.062 0.000 1.283 383 F HN 0.228 nan 8.300 nan 0.000 0.439 384 P HA 0.447 nan 4.420 nan 0.000 0.277 384 P C -1.216 176.140 177.300 0.092 0.000 1.240 384 P CA -0.314 62.801 63.100 0.026 0.000 0.798 384 P CB 2.445 34.157 31.700 0.021 0.000 0.979 385 V N 1.618 121.492 119.914 -0.067 0.000 2.841 385 V HA 0.405 4.524 4.120 -0.002 0.000 0.310 385 V C 0.007 175.944 176.094 -0.260 0.000 1.090 385 V CA -0.393 61.803 62.300 -0.173 0.000 0.930 385 V CB 2.335 33.859 31.823 -0.498 0.000 1.014 385 V HN 0.533 nan 8.190 nan 0.000 0.425 386 T N 5.261 119.700 114.554 -0.192 0.000 2.792 386 T HA 0.672 5.021 4.350 -0.002 0.000 0.280 386 T C -0.639 173.976 174.700 -0.140 0.000 0.990 386 T CA -0.142 61.876 62.100 -0.138 0.000 0.960 386 T CB 1.297 70.123 68.868 -0.069 0.000 0.939 386 T HN 0.576 nan 8.240 nan 0.000 0.439 387 I N 2.767 123.284 120.570 -0.088 0.000 2.509 387 I HA 0.580 4.749 4.170 -0.002 0.000 0.293 387 I C -1.173 174.942 176.117 -0.003 0.000 1.020 387 I CA -0.883 60.386 61.300 -0.050 0.000 1.088 387 I CB 1.466 39.490 38.000 0.039 0.000 1.267 387 I HN 0.438 nan 8.210 nan 0.000 0.430 388 K N 7.934 128.301 120.400 -0.054 0.000 2.397 388 K HA 0.610 4.929 4.320 -0.002 0.000 0.253 388 K C -1.395 175.151 176.600 -0.090 0.000 0.932 388 K CA -0.503 55.767 56.287 -0.029 0.000 0.795 388 K CB 2.455 34.944 32.500 -0.017 0.000 1.159 388 K HN 0.486 nan 8.250 nan 0.000 0.424 389 I N 3.229 123.795 120.570 -0.007 0.000 2.439 389 I HA 0.227 4.396 4.170 -0.002 0.000 0.283 389 I C -0.614 175.586 176.117 0.138 0.000 1.023 389 I CA -1.134 60.174 61.300 0.014 0.000 1.100 389 I CB 1.799 39.854 38.000 0.093 0.000 1.238 389 I HN 0.195 nan 8.210 nan 0.000 0.445 390 V N 7.379 127.330 119.914 0.062 0.000 2.465 390 V HA 0.367 4.486 4.120 -0.002 0.000 0.279 390 V C -0.550 175.599 176.094 0.092 0.000 1.045 390 V CA -0.294 62.017 62.300 0.018 0.000 0.938 390 V CB 0.834 32.615 31.823 -0.070 0.000 0.986 390 V HN 0.620 nan 8.190 nan 0.000 0.467 391 Y N 1.161 121.448 120.300 -0.022 0.000 2.638 391 Y HA 0.639 5.188 4.550 -0.001 0.000 0.339 391 Y C -0.614 175.282 175.900 -0.007 0.000 1.084 391 Y CA -1.841 56.249 58.100 -0.016 0.000 1.068 391 Y CB 1.201 39.670 38.460 0.015 0.000 1.294 391 Y HN 0.509 nan 8.280 nan 0.000 0.480 392 D N 1.497 121.961 120.400 0.108 0.000 2.295 392 D HA 0.165 4.804 4.640 -0.002 0.000 0.248 392 D C 0.137 176.538 176.300 0.169 0.000 1.154 392 D CA -0.096 53.953 54.000 0.082 0.000 0.857 392 D CB 1.478 42.361 40.800 0.139 0.000 1.117 392 D HN 0.778 nan 8.370 nan 0.000 0.468 393 K N 2.471 122.911 120.400 0.067 0.000 2.147 393 K HA -0.169 4.150 4.320 -0.002 0.000 0.205 393 K C 1.184 177.871 176.600 0.145 0.000 1.049 393 K CA 1.231 57.600 56.287 0.136 0.000 0.936 393 K CB 0.209 32.739 32.500 0.049 0.000 0.722 393 K HN 0.400 nan 8.250 nan 0.000 0.446 394 D N -0.167 120.304 120.400 0.118 0.000 2.146 394 D HA -0.085 4.554 4.640 -0.002 0.000 0.209 394 D C 1.762 178.124 176.300 0.104 0.000 0.973 394 D CA 1.483 55.542 54.000 0.100 0.000 0.860 394 D CB 0.061 40.912 40.800 0.085 0.000 1.015 394 D HN 0.095 nan 8.370 nan 0.000 0.465 395 S N -1.105 114.665 115.700 0.117 0.000 2.527 395 S HA 0.077 4.546 4.470 -0.002 0.000 0.222 395 S C 0.895 175.560 174.600 0.108 0.000 0.985 395 S CA 0.002 58.265 58.200 0.105 0.000 0.921 395 S CB 0.057 63.324 63.200 0.111 0.000 0.772 395 S HN 0.226 nan 8.310 nan 0.000 0.529 396 R N 0.006 120.596 120.500 0.150 0.000 3.977 396 R HA -0.174 4.165 4.340 -0.002 0.000 0.428 396 R C 0.264 176.645 176.300 0.134 0.000 1.079 396 R CA 1.376 57.570 56.100 0.156 0.000 1.269 396 R CB -2.433 27.908 30.300 0.069 0.000 1.856 396 R HN 0.787 nan 8.270 nan 0.000 0.551 397 R N 1.881 122.456 120.500 0.124 0.000 2.570 397 R HA 0.238 4.577 4.340 -0.002 0.000 0.277 397 R C 0.323 176.689 176.300 0.110 0.000 1.039 397 R CA -0.047 56.110 56.100 0.095 0.000 1.065 397 R CB 0.313 30.661 30.300 0.081 0.000 0.964 397 R HN 0.159 nan 8.270 nan 0.000 0.428 398 I N 6.176 126.803 120.570 0.095 0.000 2.471 398 I HA -0.066 4.104 4.170 -0.002 0.000 0.286 398 I C 0.936 177.075 176.117 0.038 0.000 1.079 398 I CA 0.081 61.449 61.300 0.113 0.000 1.398 398 I CB 0.931 39.012 38.000 0.136 0.000 1.403 398 I HN 0.728 nan 8.210 nan 0.000 0.530 399 L N 5.829 127.046 121.223 -0.010 0.000 2.515 399 L HA 0.421 4.760 4.340 -0.002 0.000 0.223 399 L C 0.939 177.751 176.870 -0.097 0.000 1.079 399 L CA 0.001 54.761 54.840 -0.134 0.000 0.857 399 L CB 0.041 41.926 42.059 -0.290 0.000 1.050 399 L HN 0.785 nan 8.230 nan 0.000 0.476 400 G N -0.526 108.249 108.800 -0.040 0.000 2.451 400 G HA2 0.680 4.639 3.960 -0.002 0.000 0.292 400 G HA3 0.680 4.639 3.960 -0.002 0.000 0.292 400 G C -2.196 172.658 174.900 -0.077 0.000 1.427 400 G CA 0.126 45.194 45.100 -0.053 0.000 0.792 400 G HN 0.044 nan 8.290 nan 0.000 0.498 401 A N -0.497 122.232 122.820 -0.152 0.000 2.589 401 A HA 0.864 5.183 4.320 -0.002 0.000 0.296 401 A C -1.073 176.360 177.584 -0.252 0.000 1.062 401 A CA -0.506 51.338 52.037 -0.322 0.000 0.686 401 A CB 1.810 20.336 19.000 -0.789 0.000 1.282 401 A HN 0.770 nan 8.150 nan 0.000 0.404 402 Q N 0.561 120.230 119.800 -0.217 0.000 2.389 402 Q HA 0.792 5.131 4.340 -0.002 0.000 0.277 402 Q C -1.255 174.712 176.000 -0.054 0.000 1.082 402 Q CA -0.391 55.368 55.803 -0.074 0.000 0.810 402 Q CB 2.853 31.610 28.738 0.032 0.000 1.374 402 Q HN 0.757 nan 8.270 nan 0.000 0.422 403 M N 1.136 120.754 119.600 0.029 0.000 2.433 403 M HA 0.818 5.297 4.480 -0.002 0.000 0.290 403 M C -1.639 174.680 176.300 0.033 0.000 1.173 403 M CA -0.740 54.561 55.300 0.001 0.000 0.905 403 M CB 2.534 35.138 32.600 0.005 0.000 1.692 403 M HN 0.752 nan 8.290 nan 0.000 0.462 404 A N 2.084 124.899 122.820 -0.008 0.000 2.455 404 A HA 1.026 5.345 4.320 -0.002 0.000 0.300 404 A C -1.433 176.149 177.584 -0.004 0.000 1.040 404 A CA -0.376 51.652 52.037 -0.015 0.000 0.697 404 A CB 1.685 20.660 19.000 -0.041 0.000 1.265 404 A HN 1.066 nan 8.150 nan 0.000 0.407 405 A N 1.305 124.135 122.820 0.017 0.000 2.566 405 A HA 0.726 5.045 4.320 -0.002 0.000 0.290 405 A C -0.223 177.345 177.584 -0.027 0.000 1.071 405 A CA -0.629 51.443 52.037 0.058 0.000 0.658 405 A CB 0.745 19.852 19.000 0.179 0.000 1.285 405 A HN 0.723 nan 8.150 nan 0.000 0.427 406 R N 0.030 120.498 120.500 -0.053 0.000 2.388 406 R HA 0.234 4.573 4.340 -0.002 0.000 0.247 406 R C -0.727 175.492 176.300 -0.135 0.000 0.931 406 R CA 0.229 56.231 56.100 -0.164 0.000 1.082 406 R CB 0.381 30.626 30.300 -0.092 0.000 1.135 406 R HN 0.581 nan 8.270 nan 0.000 0.525 407 E N 0.488 120.558 120.200 -0.218 0.000 2.340 407 E HA 0.067 4.416 4.350 -0.002 0.000 0.273 407 E C -1.326 175.136 176.600 -0.230 0.000 0.891 407 E CA -0.753 55.399 56.400 -0.412 0.000 0.757 407 E CB 1.694 30.560 29.700 -1.390 0.000 1.231 407 E HN -0.093 nan 8.360 nan 0.000 0.439 408 D N 2.056 122.277 120.400 -0.298 0.000 2.356 408 D HA 0.018 4.657 4.640 -0.002 0.000 0.272 408 D C 0.685 176.922 176.300 -0.105 0.000 1.337 408 D CA 0.192 54.015 54.000 -0.296 0.000 0.970 408 D CB 0.238 40.827 40.800 -0.352 0.000 1.092 408 D HN 0.233 nan 8.370 nan 0.000 0.516 409 V N 1.392 121.300 119.914 -0.009 0.000 3.319 409 V HA 0.050 4.169 4.120 -0.002 0.000 0.317 409 V C 1.949 178.064 176.094 0.034 0.000 1.411 409 V CA 0.372 62.730 62.300 0.097 0.000 1.112 409 V CB -0.376 31.587 31.823 0.234 0.000 1.031 409 V HN 0.433 nan 8.190 nan 0.000 0.448 410 S N 1.040 116.712 115.700 -0.047 0.000 2.380 410 S HA -0.288 4.181 4.470 -0.002 0.000 0.229 410 S C 1.927 176.393 174.600 -0.223 0.000 1.043 410 S CA 1.987 60.121 58.200 -0.110 0.000 1.038 410 S CB -0.672 62.454 63.200 -0.124 0.000 0.872 410 S HN 0.452 nan 8.310 nan 0.000 0.456 411 M N 1.737 121.246 119.600 -0.153 0.000 2.260 411 M HA -0.051 4.428 4.480 -0.002 0.000 0.261 411 M C 2.411 178.612 176.300 -0.166 0.000 1.066 411 M CA 1.482 56.688 55.300 -0.156 0.000 1.082 411 M CB -2.211 30.397 32.600 0.013 0.000 1.388 411 M HN 0.614 nan 8.290 nan 0.000 0.419 412 G N -0.188 108.588 108.800 -0.040 0.000 2.432 412 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.219 412 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.219 412 G C 1.499 176.482 174.900 0.138 0.000 1.135 412 G CA 0.343 45.496 45.100 0.089 0.000 0.767 412 G HN 0.407 nan 8.290 nan 0.000 0.550 413 I N 0.599 121.166 120.570 -0.005 0.000 2.614 413 I HA -0.077 4.092 4.170 -0.002 0.000 0.258 413 I C 2.330 178.520 176.117 0.122 0.000 1.189 413 I CA 0.608 61.963 61.300 0.093 0.000 1.462 413 I CB -0.202 37.772 38.000 -0.043 0.000 1.092 413 I HN 0.182 nan 8.210 nan 0.000 0.442 414 H N -0.541 118.592 119.070 0.105 0.000 2.387 414 H HA -0.187 4.369 4.556 -0.002 0.000 0.299 414 H C 2.157 177.500 175.328 0.025 0.000 1.090 414 H CA 1.849 57.927 56.048 0.049 0.000 1.332 414 H CB -0.709 29.063 29.762 0.017 0.000 1.386 414 H HN 0.380 nan 8.280 nan 0.000 0.516 415 M N 0.015 119.671 119.600 0.094 0.000 2.117 415 M HA -0.175 4.304 4.480 -0.002 0.000 0.262 415 M C 1.621 177.818 176.300 -0.171 0.000 1.065 415 M CA 1.649 56.893 55.300 -0.093 0.000 1.114 415 M CB -0.219 32.233 32.600 -0.247 0.000 1.361 415 M HN 0.060 nan 8.290 nan 0.000 0.408 416 F N -0.397 119.579 119.950 0.044 0.000 2.206 416 F HA -0.152 4.374 4.527 -0.001 0.000 0.298 416 F C 2.971 178.787 175.800 0.027 0.000 1.090 416 F CA 1.542 59.560 58.000 0.030 0.000 1.323 416 F CB -0.779 38.236 39.000 0.024 0.000 1.028 416 F HN 0.264 nan 8.300 nan 0.000 0.492 417 S N 0.384 116.204 115.700 0.200 0.000 2.368 417 S HA -0.194 4.275 4.470 -0.002 0.000 0.225 417 S C 2.071 176.719 174.600 0.080 0.000 1.030 417 S CA 1.184 59.459 58.200 0.124 0.000 0.999 417 S CB -0.495 62.780 63.200 0.125 0.000 0.844 417 S HN 0.289 nan 8.310 nan 0.000 0.459 418 L N 1.648 122.907 121.223 0.061 0.000 2.093 418 L HA 0.226 4.565 4.340 -0.002 0.000 0.208 418 L C 2.514 179.396 176.870 0.020 0.000 1.085 418 L CA 1.813 56.670 54.840 0.030 0.000 0.755 418 L CB -1.149 40.916 42.059 0.009 0.000 0.904 418 L HN 0.339 nan 8.230 nan 0.000 0.435 419 A N -0.047 122.777 122.820 0.008 0.000 1.883 419 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 419 A C 2.260 179.869 177.584 0.042 0.000 1.186 419 A CA 2.245 54.285 52.037 0.005 0.000 0.624 419 A CB -0.900 18.089 19.000 -0.018 0.000 0.822 419 A HN 0.495 nan 8.150 nan 0.000 0.444 420 I N -0.591 120.018 120.570 0.066 0.000 2.226 420 I HA -0.304 3.865 4.170 -0.002 0.000 0.245 420 I C 2.831 178.975 176.117 0.046 0.000 1.100 420 I CA 1.803 63.135 61.300 0.054 0.000 1.374 420 I CB -0.439 37.589 38.000 0.047 0.000 1.057 420 I HN 0.578 nan 8.210 nan 0.000 0.413 421 Q N 1.087 120.916 119.800 0.049 0.000 2.061 421 Q HA -0.232 4.107 4.340 -0.002 0.000 0.204 421 Q C 1.664 177.698 176.000 0.058 0.000 0.984 421 Q CA 1.532 57.369 55.803 0.057 0.000 0.846 421 Q CB 0.087 28.856 28.738 0.052 0.000 0.902 421 Q HN 0.396 nan 8.270 nan 0.000 0.421 422 E N -0.622 119.604 120.200 0.043 0.000 2.502 422 E HA 0.049 4.398 4.350 -0.002 0.000 0.194 422 E C 0.782 177.405 176.600 0.039 0.000 1.062 422 E CA 0.723 57.145 56.400 0.036 0.000 0.867 422 E CB 0.277 29.989 29.700 0.020 0.000 0.888 422 E HN 0.605 nan 8.360 nan 0.000 0.510 423 G N 1.460 110.287 108.800 0.046 0.000 2.249 423 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.273 423 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.273 423 G C 0.464 175.388 174.900 0.039 0.000 1.036 423 G CA 0.440 45.569 45.100 0.048 0.000 0.824 423 G HN 0.181 nan 8.290 nan 0.000 0.504 424 V N 1.356 121.288 119.914 0.030 0.000 2.655 424 V HA 0.444 4.563 4.120 -0.002 0.000 0.300 424 V C 1.486 177.596 176.094 0.027 0.000 1.044 424 V CA 0.508 62.819 62.300 0.018 0.000 1.095 424 V CB 0.934 32.757 31.823 0.000 0.000 0.952 424 V HN 0.791 nan 8.190 nan 0.000 0.485 425 T N 2.005 116.569 114.554 0.016 0.000 2.874 425 T HA 0.341 4.690 4.350 -0.002 0.000 0.281 425 T C 1.000 175.689 174.700 -0.017 0.000 0.994 425 T CA -0.446 61.661 62.100 0.013 0.000 1.015 425 T CB 1.064 69.936 68.868 0.008 0.000 1.028 425 T HN 0.373 nan 8.240 nan 0.000 0.523 426 I N 0.665 121.198 120.570 -0.062 0.000 2.394 426 I HA -0.002 4.167 4.170 -0.002 0.000 0.251 426 I C 2.111 178.151 176.117 -0.127 0.000 1.136 426 I CA 1.453 62.667 61.300 -0.143 0.000 1.425 426 I CB -0.658 37.078 38.000 -0.439 0.000 1.079 426 I HN 0.754 nan 8.210 nan 0.000 0.425 427 E N 0.381 120.517 120.200 -0.106 0.000 2.072 427 E HA -0.225 4.124 4.350 -0.002 0.000 0.191 427 E C 2.189 178.756 176.600 -0.054 0.000 0.985 427 E CA 1.229 57.583 56.400 -0.077 0.000 0.801 427 E CB -0.313 29.355 29.700 -0.054 0.000 0.750 427 E HN 0.412 nan 8.360 nan 0.000 0.452 428 K N 0.177 120.552 120.400 -0.042 0.000 2.057 428 K HA -0.117 4.202 4.320 -0.002 0.000 0.206 428 K C 2.025 178.598 176.600 -0.044 0.000 1.050 428 K CA 0.756 57.022 56.287 -0.035 0.000 0.935 428 K CB -0.149 32.337 32.500 -0.023 0.000 0.715 428 K HN 0.064 nan 8.250 nan 0.000 0.439 429 L N 0.935 122.130 121.223 -0.046 0.000 2.083 429 L HA -0.123 4.216 4.340 -0.002 0.000 0.209 429 L C 2.165 179.000 176.870 -0.059 0.000 1.083 429 L CA 1.888 56.695 54.840 -0.054 0.000 0.752 429 L CB -0.520 41.522 42.059 -0.028 0.000 0.899 429 L HN 0.233 nan 8.230 nan 0.000 0.433 430 A N -0.936 121.850 122.820 -0.057 0.000 2.024 430 A HA -0.147 4.172 4.320 -0.002 0.000 0.220 430 A C 2.069 179.612 177.584 -0.067 0.000 1.164 430 A CA 1.813 53.813 52.037 -0.062 0.000 0.643 430 A CB -0.717 18.244 19.000 -0.065 0.000 0.806 430 A HN 0.500 nan 8.150 nan 0.000 0.451 431 L N -0.360 120.827 121.223 -0.060 0.000 2.607 431 L HA 0.071 4.410 4.340 -0.002 0.000 0.228 431 L C 0.256 177.090 176.870 -0.059 0.000 1.123 431 L CA -0.317 54.489 54.840 -0.058 0.000 0.890 431 L CB -0.215 41.817 42.059 -0.045 0.000 1.103 431 L HN 0.101 nan 8.230 nan 0.000 0.468 432 T N 0.470 114.984 114.554 -0.066 0.000 2.928 432 T HA -0.073 4.276 4.350 -0.002 0.000 0.305 432 T C 0.181 174.842 174.700 -0.064 0.000 1.035 432 T CA -0.018 62.042 62.100 -0.066 0.000 1.145 432 T CB 0.701 69.518 68.868 -0.086 0.000 0.963 432 T HN 0.072 nan 8.240 nan 0.000 0.545 433 D N 3.429 123.803 120.400 -0.043 0.000 2.346 433 D HA 0.027 4.667 4.640 -0.002 0.000 0.267 433 D C -0.398 175.895 176.300 -0.011 0.000 1.320 433 D CA -0.252 53.734 54.000 -0.023 0.000 0.951 433 D CB -0.164 40.636 40.800 0.000 0.000 1.079 433 D HN 0.202 nan 8.370 nan 0.000 0.509 434 I N 5.859 126.401 120.570 -0.047 0.000 2.328 434 I HA 0.195 4.364 4.170 -0.002 0.000 0.287 434 I C 0.465 176.537 176.117 -0.076 0.000 1.012 434 I CA -1.013 60.237 61.300 -0.083 0.000 1.195 434 I CB -0.053 37.839 38.000 -0.180 0.000 1.350 434 I HN 0.294 nan 8.210 nan 0.000 0.464 435 F N 6.812 126.775 119.950 0.022 0.000 2.535 435 F HA 0.429 4.955 4.527 -0.001 0.000 0.332 435 F C -0.825 175.058 175.800 0.138 0.000 1.208 435 F CA -0.370 57.668 58.000 0.064 0.000 1.330 435 F CB 0.276 39.311 39.000 0.059 0.000 1.167 435 F HN 0.303 nan 8.300 nan 0.000 0.597 436 F N 3.641 123.634 119.950 0.071 0.000 2.556 436 F HA 0.736 5.262 4.527 -0.002 0.000 0.314 436 F C -2.132 173.814 175.800 0.243 0.000 1.106 436 F CA -1.866 56.118 58.000 -0.026 0.000 0.911 436 F CB 1.690 40.652 39.000 -0.062 0.000 1.190 436 F HN 0.719 nan 8.300 nan 0.000 0.448 437 L N 9.512 130.296 121.223 -0.732 0.000 2.710 437 L HA 0.481 4.820 4.340 -0.002 0.000 0.262 437 L C -2.103 174.378 176.870 -0.648 0.000 0.940 437 L CA -1.337 53.054 54.840 -0.747 0.000 0.944 437 L CB 2.127 44.047 42.059 -0.232 0.000 1.348 437 L HN 0.360 nan 8.230 nan 0.000 0.425 438 P HA -0.242 nan 4.420 nan 0.000 0.217 438 P C 0.929 178.109 177.300 -0.201 0.000 1.151 438 P CA 1.588 64.560 63.100 -0.214 0.000 0.849 438 P CB -0.035 31.631 31.700 -0.056 0.000 0.787 439 H N -1.773 117.168 119.070 -0.216 0.000 2.456 439 H HA 0.017 4.572 4.556 -0.002 0.000 0.296 439 H C 2.031 177.414 175.328 0.092 0.000 1.079 439 H CA 1.035 56.982 56.048 -0.168 0.000 1.322 439 H CB -0.464 29.041 29.762 -0.428 0.000 1.388 439 H HN 0.350 nan 8.280 nan 0.000 0.538 440 F N 0.127 120.190 119.950 0.188 0.000 2.514 440 F HA 0.054 4.580 4.527 -0.002 0.000 0.281 440 F C 0.841 176.695 175.800 0.090 0.000 1.060 440 F CA -0.391 57.723 58.000 0.191 0.000 1.397 440 F CB 0.528 39.735 39.000 0.344 0.000 1.129 440 F HN 0.161 nan 8.300 nan 0.000 0.620 441 N N -0.241 118.589 118.700 0.217 0.000 3.344 441 N HA 0.311 5.050 4.740 -0.002 0.000 0.296 441 N C -1.645 173.962 175.510 0.162 0.000 1.571 441 N CA -1.051 52.045 53.050 0.077 0.000 0.844 441 N CB 0.974 39.404 38.487 -0.094 0.000 1.718 441 N HN -0.181 nan 8.380 nan 0.000 0.589 442 K N -0.908 119.535 120.400 0.071 0.000 2.166 442 K HA 0.448 4.767 4.320 -0.002 0.000 0.245 442 K C -1.960 174.561 176.600 -0.132 0.000 0.967 442 K CA -1.882 54.428 56.287 0.038 0.000 0.863 442 K CB 1.613 34.099 32.500 -0.023 0.000 1.107 442 K HN 0.271 nan 8.250 nan 0.000 0.436 443 P HA -0.148 nan 4.420 nan 0.000 0.215 443 P C -0.383 176.621 177.300 -0.494 0.000 1.153 443 P CA 1.291 63.910 63.100 -0.802 0.000 0.853 443 P CB 0.157 31.340 31.700 -0.863 0.000 0.788 444 Y N 0.110 120.254 120.300 -0.261 0.000 2.921 444 Y HA 0.184 4.733 4.550 -0.002 0.000 0.346 444 Y C 0.831 176.631 175.900 -0.168 0.000 1.182 444 Y CA -1.490 56.496 58.100 -0.189 0.000 1.319 444 Y CB -1.426 36.947 38.460 -0.144 0.000 1.403 444 Y HN -0.012 nan 8.280 nan 0.000 0.554 445 N N -1.129 117.486 118.700 -0.142 0.000 2.297 445 N HA -0.138 4.601 4.740 -0.002 0.000 0.232 445 N C 0.781 176.184 175.510 -0.178 0.000 1.311 445 N CA -0.146 52.768 53.050 -0.226 0.000 0.897 445 N CB 0.340 38.594 38.487 -0.388 0.000 1.137 445 N HN 0.445 nan 8.380 nan 0.000 0.449 446 Y N -1.827 118.494 120.300 0.035 0.000 2.439 446 Y HA 0.167 4.717 4.550 -0.002 0.000 0.292 446 Y C 1.558 177.466 175.900 0.013 0.000 1.130 446 Y CA 0.331 58.475 58.100 0.074 0.000 1.254 446 Y CB -0.593 38.011 38.460 0.238 0.000 1.000 446 Y HN 0.462 nan 8.280 nan 0.000 0.554 447 I N 0.445 121.029 120.570 0.023 0.000 2.193 447 I HA -0.221 3.948 4.170 -0.002 0.000 0.240 447 I C 2.236 178.372 176.117 0.033 0.000 1.084 447 I CA 1.727 63.123 61.300 0.159 0.000 1.365 447 I CB -0.574 37.489 38.000 0.104 0.000 1.064 447 I HN 0.207 nan 8.210 nan 0.000 0.410 448 T N 0.890 115.392 114.554 -0.086 0.000 2.746 448 T HA -0.154 4.195 4.350 -0.002 0.000 0.267 448 T C 1.951 176.572 174.700 -0.131 0.000 1.039 448 T CA 1.270 63.304 62.100 -0.110 0.000 1.142 448 T CB -0.098 68.677 68.868 -0.156 0.000 0.866 448 T HN 0.121 nan 8.240 nan 0.000 0.444 449 M N 1.116 120.581 119.600 -0.226 0.000 2.117 449 M HA 0.065 4.544 4.480 -0.002 0.000 0.262 449 M C 2.786 178.860 176.300 -0.377 0.000 1.065 449 M CA 1.293 56.333 55.300 -0.433 0.000 1.114 449 M CB -1.566 30.431 32.600 -1.005 0.000 1.361 449 M HN 0.311 nan 8.290 nan 0.000 0.408 450 A N 0.122 122.808 122.820 -0.223 0.000 1.877 450 A HA -0.007 4.312 4.320 -0.002 0.000 0.216 450 A C 2.443 180.029 177.584 0.002 0.000 1.186 450 A CA 2.262 54.293 52.037 -0.010 0.000 0.620 450 A CB -1.026 18.052 19.000 0.130 0.000 0.822 450 A HN 0.466 nan 8.150 nan 0.000 0.443 451 A N -0.273 122.547 122.820 -0.000 0.000 1.877 451 A HA -0.076 4.243 4.320 -0.002 0.000 0.216 451 A C 2.136 179.679 177.584 -0.069 0.000 1.186 451 A CA 1.541 53.564 52.037 -0.025 0.000 0.620 451 A CB -0.704 18.290 19.000 -0.010 0.000 0.822 451 A HN 0.471 nan 8.150 nan 0.000 0.443 452 L N -0.640 120.541 121.223 -0.069 0.000 2.265 452 L HA -0.123 4.216 4.340 -0.002 0.000 0.215 452 L C 2.277 179.120 176.870 -0.045 0.000 1.117 452 L CA 0.774 55.577 54.840 -0.061 0.000 0.782 452 L CB -0.364 41.662 42.059 -0.055 0.000 0.914 452 L HN 0.519 nan 8.230 nan 0.000 0.441 453 G N -0.557 108.222 108.800 -0.035 0.000 3.314 453 G HA2 0.255 4.214 3.960 -0.002 0.000 0.238 453 G HA3 0.255 4.214 3.960 -0.002 0.000 0.238 453 G C 0.651 175.569 174.900 0.029 0.000 1.184 453 G CA 0.180 45.287 45.100 0.012 0.000 0.806 453 G HN 0.303 nan 8.290 nan 0.000 0.536 454 A N 0.567 123.367 122.820 -0.032 0.000 2.535 454 A HA 0.390 4.709 4.320 -0.002 0.000 0.290 454 A C 1.473 179.086 177.584 0.048 0.000 1.270 454 A CA 0.081 52.088 52.037 -0.049 0.000 0.937 454 A CB 0.269 19.039 19.000 -0.383 0.000 1.096 454 A HN 0.202 nan 8.150 nan 0.000 0.534 455 K N 1.667 122.145 120.400 0.130 0.000 2.062 455 K HA -0.016 4.303 4.320 -0.002 0.000 0.205 455 K C 0.271 176.952 176.600 0.135 0.000 1.051 455 K CA 1.506 57.859 56.287 0.110 0.000 0.941 455 K CB -0.146 32.413 32.500 0.099 0.000 0.719 455 K HN 0.820 nan 8.250 nan 0.000 0.440 456 D N 0.000 120.533 120.400 0.221 0.000 6.856 456 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 456 D CA 0.000 54.122 54.000 0.204 0.000 0.868 456 D CB 0.000 40.890 40.800 0.151 0.000 0.688 456 D HN 0.000 nan 8.370 nan 0.000 0.683