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 1azy_1_B DATA FIRST_RESID 1 DATA SEQUENCE LFLAQEIIRK KRDGHALSDE EIRFFINGIR DNTISEGQIA ALAMTIFFHD DATA SEQUENCE MTMPERVSLT MAMRDSGTVL DWKSLHLNGP IVDKHSTGGV GDVTSLMLGP DATA SEQUENCE MVAACGGYIP MISGRGLGHT GGTLDKLESI PGFDIFPDDN RFREIIKDVG DATA SEQUENCE VAIIGQTSSL APADKRFYAT RDITATVDSI PLITASILAK KLAEGLDALV DATA SEQUENCE MDVKVGSGAF MPTYELSEAL AEAIVGVANG AGVRTTALLT DMNQVLASSA DATA SEQUENCE GNAVEVREAV QFLTGEYRNP RLFDVTMALC VEMLISGKLA KDDAEARAKL DATA SEQUENCE QAVLDNGKAA EVFGRMVAAQ KGPTDFVENY AKYLPTAMLT KAVYADTEGF DATA SEQUENCE VSEMDTRALG MAVVAMGGGR RQASDTIDYS VGFTDMARLG DQVDGQRPLA DATA SEQUENCE VIHAKDENNW QEAAKAVKAA IKLADKAPES TPTVYRRISE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.188 176.870 -1.137 0.000 1.165 1 L CA 0.000 54.405 54.840 -0.725 0.000 0.813 1 L CB 0.000 41.821 42.059 -0.397 0.000 0.961 2 F N 0.098 119.663 119.950 -0.642 0.000 2.284 2 F HA 0.684 5.199 4.527 -0.020 0.000 0.297 2 F C 0.762 176.252 175.800 -0.517 0.000 1.215 2 F CA -1.116 56.442 58.000 -0.736 0.000 1.120 2 F CB -0.011 38.842 39.000 -0.244 0.000 1.426 2 F HN 0.273 nan 8.300 nan 0.000 0.514 3 L N -0.038 121.235 121.223 0.083 0.000 2.826 3 L HA -0.236 4.091 4.340 -0.020 0.000 0.520 3 L C 0.889 177.908 176.870 0.249 0.000 1.002 3 L CA 0.125 55.060 54.840 0.159 0.000 1.275 3 L CB -0.955 41.159 42.059 0.093 0.000 1.319 3 L HN 0.961 nan 8.230 nan 0.000 0.648 4 A N 2.965 125.985 122.820 0.334 0.000 1.930 4 A HA -0.152 4.156 4.320 -0.020 0.000 0.217 4 A C 1.837 179.610 177.584 0.315 0.000 1.175 4 A CA 1.825 54.106 52.037 0.406 0.000 0.627 4 A CB -0.164 18.971 19.000 0.226 0.000 0.815 4 A HN 0.885 nan 8.150 nan 0.000 0.443 5 Q N -0.340 119.574 119.800 0.190 0.000 2.084 5 Q HA -0.212 4.115 4.340 -0.020 0.000 0.202 5 Q C 2.077 178.141 176.000 0.107 0.000 0.978 5 Q CA 1.548 57.428 55.803 0.130 0.000 0.844 5 Q CB -0.313 28.476 28.738 0.085 0.000 0.898 5 Q HN 0.873 nan 8.270 nan 0.000 0.426 6 E N 0.928 121.186 120.200 0.097 0.000 2.038 6 E HA -0.235 4.103 4.350 -0.020 0.000 0.195 6 E C 1.913 178.545 176.600 0.055 0.000 1.000 6 E CA 1.312 57.746 56.400 0.056 0.000 0.803 6 E CB 0.016 29.740 29.700 0.040 0.000 0.750 6 E HN 0.262 nan 8.360 nan 0.000 0.448 7 I N 1.378 122.011 120.570 0.104 0.000 2.179 7 I HA -0.269 3.889 4.170 -0.020 0.000 0.242 7 I C 2.668 178.809 176.117 0.040 0.000 1.088 7 I CA 1.137 62.489 61.300 0.087 0.000 1.357 7 I CB -1.181 36.941 38.000 0.202 0.000 1.051 7 I HN 0.281 nan 8.210 nan 0.000 0.409 8 I N 0.403 121.016 120.570 0.071 0.000 2.151 8 I HA -0.347 3.810 4.170 -0.020 0.000 0.243 8 I C 2.884 179.033 176.117 0.054 0.000 1.080 8 I CA 1.462 62.787 61.300 0.042 0.000 1.339 8 I CB -0.502 37.553 38.000 0.091 0.000 1.039 8 I HN 0.242 nan 8.210 nan 0.000 0.409 9 R N 1.476 122.009 120.500 0.055 0.000 2.082 9 R HA -0.211 4.117 4.340 -0.020 0.000 0.234 9 R C 2.365 178.693 176.300 0.045 0.000 1.136 9 R CA 1.750 57.879 56.100 0.048 0.000 0.935 9 R CB -0.129 30.188 30.300 0.028 0.000 0.842 9 R HN 0.249 nan 8.270 nan 0.000 0.430 10 K N 0.337 120.737 120.400 -0.000 0.000 2.032 10 K HA -0.268 4.040 4.320 -0.020 0.000 0.218 10 K C 2.187 178.844 176.600 0.095 0.000 1.054 10 K CA 2.153 58.415 56.287 -0.041 0.000 0.941 10 K CB -0.265 32.192 32.500 -0.070 0.000 0.720 10 K HN -0.008 nan 8.250 nan 0.000 0.449 11 K N 1.338 121.791 120.400 0.088 0.000 2.097 11 K HA -0.136 4.171 4.320 -0.020 0.000 0.206 11 K C 1.997 178.740 176.600 0.237 0.000 1.049 11 K CA 1.316 57.680 56.287 0.129 0.000 0.933 11 K CB -0.167 32.384 32.500 0.084 0.000 0.717 11 K HN 0.051 nan 8.250 nan 0.000 0.442 12 R N 0.300 120.924 120.500 0.205 0.000 2.096 12 R HA -0.105 4.223 4.340 -0.020 0.000 0.235 12 R C 0.233 176.722 176.300 0.316 0.000 1.127 12 R CA 1.798 58.046 56.100 0.246 0.000 0.968 12 R CB -0.149 30.232 30.300 0.134 0.000 0.861 12 R HN 0.165 nan 8.270 nan 0.000 0.440 13 D N -0.292 120.245 120.400 0.228 0.000 2.413 13 D HA 0.114 4.741 4.640 -0.020 0.000 0.237 13 D C 0.442 176.791 176.300 0.082 0.000 1.171 13 D CA 0.789 54.917 54.000 0.213 0.000 0.839 13 D CB 0.247 41.185 40.800 0.231 0.000 0.950 13 D HN 0.514 nan 8.370 nan 0.000 0.499 14 G N 1.094 109.764 108.800 -0.216 0.000 2.221 14 G HA2 -0.291 3.656 3.960 -0.020 0.000 0.265 14 G HA3 -0.291 3.656 3.960 -0.020 0.000 0.265 14 G C 0.039 174.688 174.900 -0.417 0.000 1.041 14 G CA 0.186 44.841 45.100 -0.740 0.000 0.807 14 G HN 0.448 nan 8.290 nan 0.000 0.502 15 H N -0.366 118.601 119.070 -0.171 0.000 2.544 15 H HA 0.734 5.277 4.556 -0.021 0.000 0.342 15 H C 0.617 175.906 175.328 -0.065 0.000 1.185 15 H CA 0.286 56.279 56.048 -0.091 0.000 1.264 15 H CB 1.570 31.304 29.762 -0.048 0.000 1.607 15 H HN 0.526 nan 8.280 nan 0.000 0.550 16 A N 2.126 125.002 122.820 0.095 0.000 2.290 16 A HA 0.420 4.728 4.320 -0.020 0.000 0.310 16 A C -0.507 177.112 177.584 0.058 0.000 1.202 16 A CA -0.650 51.417 52.037 0.050 0.000 0.837 16 A CB -0.027 18.988 19.000 0.026 0.000 1.139 16 A HN 0.575 nan 8.150 nan 0.000 0.509 17 L N 2.621 123.870 121.223 0.044 0.000 2.371 17 L HA 0.312 4.639 4.340 -0.020 0.000 0.272 17 L C 1.213 178.103 176.870 0.034 0.000 1.124 17 L CA -0.377 54.484 54.840 0.035 0.000 0.816 17 L CB 1.184 43.262 42.059 0.030 0.000 1.129 17 L HN 0.904 nan 8.230 nan 0.000 0.448 18 S N -0.013 115.703 115.700 0.028 0.000 2.624 18 S HA 0.030 4.487 4.470 -0.020 0.000 0.263 18 S C 0.617 175.240 174.600 0.038 0.000 1.287 18 S CA -0.405 57.810 58.200 0.024 0.000 0.990 18 S CB 1.423 64.627 63.200 0.007 0.000 0.950 18 S HN 0.736 nan 8.310 nan 0.000 0.561 19 D N 0.623 121.044 120.400 0.034 0.000 2.097 19 D HA -0.131 4.496 4.640 -0.020 0.000 0.195 19 D C 1.614 177.949 176.300 0.059 0.000 0.989 19 D CA 1.784 55.811 54.000 0.046 0.000 0.827 19 D CB -0.302 40.519 40.800 0.035 0.000 0.966 19 D HN 0.731 nan 8.370 nan 0.000 0.456 20 E N 0.481 120.705 120.200 0.038 0.000 2.160 20 E HA -0.174 4.164 4.350 -0.020 0.000 0.195 20 E C 2.062 178.710 176.600 0.080 0.000 0.991 20 E CA 1.192 57.615 56.400 0.038 0.000 0.810 20 E CB -0.210 29.482 29.700 -0.013 0.000 0.742 20 E HN 0.531 nan 8.360 nan 0.000 0.466 21 E N 0.121 120.362 120.200 0.069 0.000 2.076 21 E HA -0.046 4.291 4.350 -0.020 0.000 0.190 21 E C 2.109 178.849 176.600 0.233 0.000 0.979 21 E CA 0.645 57.114 56.400 0.115 0.000 0.807 21 E CB -0.061 29.669 29.700 0.049 0.000 0.761 21 E HN 0.264 nan 8.360 nan 0.000 0.454 22 I N 1.026 121.695 120.570 0.166 0.000 2.252 22 I HA -0.237 3.921 4.170 -0.020 0.000 0.245 22 I C 2.443 178.693 176.117 0.222 0.000 1.102 22 I CA 0.965 62.376 61.300 0.184 0.000 1.385 22 I CB -0.201 37.872 38.000 0.122 0.000 1.064 22 I HN 0.044 nan 8.210 nan 0.000 0.414 23 R N 0.331 120.937 120.500 0.176 0.000 2.073 23 R HA -0.205 4.123 4.340 -0.020 0.000 0.234 23 R C 2.391 178.786 176.300 0.159 0.000 1.134 23 R CA 1.783 57.970 56.100 0.144 0.000 0.952 23 R CB -0.733 29.630 30.300 0.104 0.000 0.850 23 R HN 0.290 nan 8.270 nan 0.000 0.433 24 F N 0.965 120.955 119.950 0.066 0.000 2.126 24 F HA -0.223 4.292 4.527 -0.021 0.000 0.299 24 F C 2.009 177.851 175.800 0.070 0.000 1.096 24 F CA 1.288 59.315 58.000 0.046 0.000 1.255 24 F CB -0.370 38.646 39.000 0.026 0.000 0.997 24 F HN -0.104 nan 8.300 nan 0.000 0.479 25 F N 0.556 120.550 119.950 0.073 0.000 2.113 25 F HA -0.180 4.333 4.527 -0.022 0.000 0.297 25 F C 2.149 177.862 175.800 -0.145 0.000 1.103 25 F CA 1.379 59.348 58.000 -0.052 0.000 1.248 25 F CB -0.363 38.700 39.000 0.104 0.000 0.999 25 F HN -0.091 nan 8.300 nan 0.000 0.475 26 I N 0.643 121.303 120.570 0.150 0.000 2.226 26 I HA -0.311 3.847 4.170 -0.020 0.000 0.245 26 I C 1.983 178.064 176.117 -0.059 0.000 1.100 26 I CA 1.263 62.615 61.300 0.086 0.000 1.374 26 I CB -1.576 36.523 38.000 0.165 0.000 1.057 26 I HN 0.231 nan 8.210 nan 0.000 0.413 27 N N 1.155 119.789 118.700 -0.110 0.000 2.166 27 N HA -0.108 4.619 4.740 -0.020 0.000 0.186 27 N C 1.989 177.358 175.510 -0.235 0.000 1.019 27 N CA 1.491 54.457 53.050 -0.141 0.000 0.856 27 N CB -0.589 37.819 38.487 -0.132 0.000 0.993 27 N HN 0.418 nan 8.380 nan 0.000 0.426 28 G N 1.237 109.793 108.800 -0.407 0.000 2.432 28 G HA2 -0.143 3.805 3.960 -0.020 0.000 0.219 28 G HA3 -0.143 3.805 3.960 -0.020 0.000 0.219 28 G C 1.640 176.319 174.900 -0.369 0.000 1.135 28 G CA 0.235 45.051 45.100 -0.472 0.000 0.767 28 G HN 0.263 nan 8.290 nan 0.000 0.550 29 I N -0.119 120.243 120.570 -0.347 0.000 2.252 29 I HA -0.112 4.046 4.170 -0.020 0.000 0.245 29 I C 2.825 178.860 176.117 -0.137 0.000 1.102 29 I CA 1.024 62.174 61.300 -0.250 0.000 1.385 29 I CB -0.243 37.645 38.000 -0.188 0.000 1.064 29 I HN 0.140 nan 8.210 nan 0.000 0.414 30 R N 1.164 121.601 120.500 -0.105 0.000 2.066 30 R HA -0.153 4.175 4.340 -0.020 0.000 0.232 30 R C 0.883 177.139 176.300 -0.073 0.000 1.131 30 R CA 1.675 57.739 56.100 -0.060 0.000 0.955 30 R CB -0.058 30.217 30.300 -0.041 0.000 0.851 30 R HN 0.270 nan 8.270 nan 0.000 0.432 31 D N 0.850 121.187 120.400 -0.104 0.000 2.323 31 D HA -0.039 4.589 4.640 -0.020 0.000 0.239 31 D C 0.141 176.381 176.300 -0.099 0.000 1.129 31 D CA 0.140 54.083 54.000 -0.095 0.000 0.865 31 D CB -0.344 40.394 40.800 -0.104 0.000 0.913 31 D HN 0.250 nan 8.370 nan 0.000 0.517 32 N N 0.562 119.200 118.700 -0.104 0.000 2.650 32 N HA -0.230 4.498 4.740 -0.020 0.000 0.249 32 N C 0.856 176.300 175.510 -0.110 0.000 1.155 32 N CA 1.381 54.372 53.050 -0.097 0.000 0.747 32 N CB -0.806 37.642 38.487 -0.064 0.000 1.132 32 N HN 0.416 nan 8.380 nan 0.000 0.564 33 T N -2.793 111.674 114.554 -0.144 0.000 3.067 33 T HA 0.241 4.579 4.350 -0.020 0.000 0.257 33 T C 1.142 175.740 174.700 -0.170 0.000 1.105 33 T CA 0.199 62.216 62.100 -0.138 0.000 1.104 33 T CB 0.295 69.080 68.868 -0.139 0.000 0.925 33 T HN 0.276 nan 8.240 nan 0.000 0.498 34 I N 3.734 124.158 120.570 -0.244 0.000 2.330 34 I HA 0.272 4.429 4.170 -0.020 0.000 0.286 34 I C 0.610 176.607 176.117 -0.200 0.000 1.025 34 I CA -0.870 60.255 61.300 -0.292 0.000 1.197 34 I CB 1.108 38.752 38.000 -0.592 0.000 1.358 34 I HN 0.272 nan 8.210 nan 0.000 0.467 35 S N 4.060 119.690 115.700 -0.117 0.000 2.563 35 S HA -0.069 4.389 4.470 -0.020 0.000 0.269 35 S C 1.241 175.808 174.600 -0.055 0.000 1.364 35 S CA -0.053 58.105 58.200 -0.069 0.000 1.010 35 S CB 1.075 64.254 63.200 -0.036 0.000 0.877 35 S HN 0.794 nan 8.310 nan 0.000 0.549 36 E N 2.001 122.180 120.200 -0.035 0.000 2.049 36 E HA -0.182 4.156 4.350 -0.020 0.000 0.198 36 E C 2.136 178.737 176.600 0.001 0.000 1.007 36 E CA 1.503 57.891 56.400 -0.020 0.000 0.809 36 E CB -1.162 28.531 29.700 -0.012 0.000 0.749 36 E HN 0.915 nan 8.360 nan 0.000 0.450 37 G N 0.231 109.036 108.800 0.009 0.000 2.450 37 G HA2 -0.296 3.652 3.960 -0.020 0.000 0.220 37 G HA3 -0.296 3.652 3.960 -0.020 0.000 0.220 37 G C 1.401 176.333 174.900 0.054 0.000 1.130 37 G CA 0.900 46.016 45.100 0.027 0.000 0.760 37 G HN 0.362 nan 8.290 nan 0.000 0.557 38 Q N -0.520 119.315 119.800 0.058 0.000 2.311 38 Q HA 0.171 4.499 4.340 -0.020 0.000 0.203 38 Q C 2.423 178.561 176.000 0.229 0.000 0.954 38 Q CA 0.355 56.239 55.803 0.136 0.000 0.885 38 Q CB 0.042 28.840 28.738 0.100 0.000 0.963 38 Q HN 0.534 nan 8.270 nan 0.000 0.471 39 I N 0.324 120.956 120.570 0.103 0.000 2.339 39 I HA -0.134 4.024 4.170 -0.020 0.000 0.245 39 I C 2.352 178.509 176.117 0.066 0.000 1.096 39 I CA 0.674 62.005 61.300 0.051 0.000 1.408 39 I CB -0.303 37.639 38.000 -0.098 0.000 1.092 39 I HN 0.096 nan 8.210 nan 0.000 0.423 40 A N 0.940 123.800 122.820 0.067 0.000 1.972 40 A HA -0.147 4.161 4.320 -0.020 0.000 0.219 40 A C 2.493 180.128 177.584 0.086 0.000 1.169 40 A CA 1.863 53.945 52.037 0.076 0.000 0.635 40 A CB -0.664 18.363 19.000 0.046 0.000 0.810 40 A HN 0.437 nan 8.150 nan 0.000 0.446 41 A N -0.553 122.319 122.820 0.087 0.000 1.873 41 A HA 0.027 4.335 4.320 -0.020 0.000 0.215 41 A C 2.103 179.741 177.584 0.089 0.000 1.186 41 A CA 1.608 53.699 52.037 0.089 0.000 0.616 41 A CB -0.631 18.422 19.000 0.089 0.000 0.823 41 A HN 0.635 nan 8.150 nan 0.000 0.442 42 L N -0.174 121.085 121.223 0.059 0.000 2.083 42 L HA -0.039 4.288 4.340 -0.020 0.000 0.209 42 L C 2.654 179.573 176.870 0.082 0.000 1.083 42 L CA 2.006 56.834 54.840 -0.020 0.000 0.752 42 L CB -0.714 41.161 42.059 -0.306 0.000 0.899 42 L HN 0.355 nan 8.230 nan 0.000 0.433 43 A N -0.989 121.926 122.820 0.157 0.000 1.902 43 A HA -0.221 4.086 4.320 -0.020 0.000 0.217 43 A C 2.248 179.943 177.584 0.186 0.000 1.181 43 A CA 2.058 54.236 52.037 0.235 0.000 0.623 43 A CB -0.516 18.653 19.000 0.283 0.000 0.818 43 A HN 0.447 nan 8.150 nan 0.000 0.443 44 M N 0.211 119.908 119.600 0.160 0.000 2.132 44 M HA -0.121 4.347 4.480 -0.020 0.000 0.263 44 M C 2.483 178.971 176.300 0.314 0.000 1.065 44 M CA 2.202 57.625 55.300 0.205 0.000 1.122 44 M CB -1.624 31.092 32.600 0.194 0.000 1.365 44 M HN 0.740 nan 8.290 nan 0.000 0.411 45 T N -1.376 113.318 114.554 0.234 0.000 2.803 45 T HA -0.101 4.237 4.350 -0.020 0.000 0.269 45 T C 1.829 176.664 174.700 0.225 0.000 1.052 45 T CA 1.130 63.365 62.100 0.225 0.000 1.136 45 T CB -0.635 68.339 68.868 0.177 0.000 0.864 45 T HN 0.368 nan 8.240 nan 0.000 0.467 46 I N -0.307 120.379 120.570 0.193 0.000 2.500 46 I HA 0.089 4.247 4.170 -0.020 0.000 0.252 46 I C 2.123 178.311 176.117 0.119 0.000 1.142 46 I CA 0.887 62.281 61.300 0.156 0.000 1.451 46 I CB -0.340 37.741 38.000 0.135 0.000 1.093 46 I HN 0.190 nan 8.210 nan 0.000 0.430 47 F N 0.629 120.557 119.950 -0.035 0.000 2.365 47 F HA -0.159 4.349 4.527 -0.031 0.000 0.300 47 F C 1.652 177.249 175.800 -0.338 0.000 1.090 47 F CA 1.493 59.369 58.000 -0.207 0.000 1.408 47 F CB 0.019 38.825 39.000 -0.324 0.000 1.060 47 F HN -0.081 nan 8.300 nan 0.000 0.534 48 F N -2.048 117.905 119.950 0.005 0.000 2.678 48 F HA 0.130 4.650 4.527 -0.011 0.000 0.291 48 F C 1.838 177.506 175.800 -0.220 0.000 1.123 48 F CA 0.385 58.290 58.000 -0.158 0.000 1.395 48 F CB -0.169 38.726 39.000 -0.175 0.000 1.121 48 F HN -0.027 nan 8.300 nan 0.000 0.592 49 H N -1.483 117.671 119.070 0.139 0.000 3.046 49 H HA 0.145 4.688 4.556 -0.022 0.000 0.262 49 H C 0.501 175.837 175.328 0.014 0.000 1.044 49 H CA 0.422 56.513 56.048 0.071 0.000 1.209 49 H CB 0.218 30.028 29.762 0.081 0.000 1.507 49 H HN 0.057 nan 8.280 nan 0.000 0.507 50 D N 0.352 120.809 120.400 0.095 0.000 4.136 50 D HA -0.224 4.404 4.640 -0.020 0.000 0.291 50 D C -0.317 176.018 176.300 0.057 0.000 2.238 50 D CA 0.949 54.967 54.000 0.029 0.000 1.141 50 D CB -0.142 40.655 40.800 -0.005 0.000 1.027 50 D HN 0.153 nan 8.370 nan 0.000 1.223 51 M N 0.464 120.082 119.600 0.030 0.000 2.324 51 M HA 0.222 4.689 4.480 -0.020 0.000 0.288 51 M C 0.072 176.382 176.300 0.016 0.000 1.097 51 M CA -0.713 54.605 55.300 0.031 0.000 0.928 51 M CB 2.165 34.786 32.600 0.035 0.000 1.648 51 M HN 0.487 nan 8.290 nan 0.000 0.460 52 T N -0.740 113.822 114.554 0.013 0.000 2.855 52 T HA 0.114 4.452 4.350 -0.020 0.000 0.314 52 T C 1.010 175.715 174.700 0.008 0.000 1.077 52 T CA -0.480 61.624 62.100 0.006 0.000 1.095 52 T CB 0.801 69.671 68.868 0.003 0.000 0.987 52 T HN 0.764 nan 8.240 nan 0.000 0.546 53 M N 2.338 121.941 119.600 0.005 0.000 2.103 53 M HA -0.016 4.452 4.480 -0.020 0.000 0.255 53 M C -1.234 175.073 176.300 0.011 0.000 1.074 53 M CA 1.498 56.801 55.300 0.006 0.000 1.090 53 M CB -1.927 30.675 32.600 0.003 0.000 1.325 53 M HN 0.535 nan 8.290 nan 0.000 0.403 54 P HA -0.144 nan 4.420 nan 0.000 0.215 54 P C 1.126 178.440 177.300 0.022 0.000 1.157 54 P CA 1.598 64.708 63.100 0.016 0.000 0.868 54 P CB -0.157 31.551 31.700 0.014 0.000 0.788 55 E N -0.694 119.521 120.200 0.024 0.000 2.110 55 E HA -0.194 4.144 4.350 -0.020 0.000 0.193 55 E C 2.221 178.842 176.600 0.035 0.000 0.988 55 E CA 0.912 57.331 56.400 0.032 0.000 0.804 55 E CB -0.260 29.459 29.700 0.032 0.000 0.745 55 E HN 0.176 nan 8.360 nan 0.000 0.458 56 R N 0.224 120.739 120.500 0.026 0.000 2.081 56 R HA -0.129 4.199 4.340 -0.020 0.000 0.235 56 R C 2.405 178.720 176.300 0.025 0.000 1.131 56 R CA 1.224 57.337 56.100 0.023 0.000 0.960 56 R CB -0.187 30.120 30.300 0.012 0.000 0.856 56 R HN 0.061 nan 8.270 nan 0.000 0.436 57 V N -0.011 119.917 119.914 0.024 0.000 2.358 57 V HA -0.197 3.910 4.120 -0.020 0.000 0.246 57 V C 2.120 178.234 176.094 0.034 0.000 1.047 57 V CA 1.816 64.131 62.300 0.025 0.000 1.035 57 V CB -0.288 31.548 31.823 0.021 0.000 0.658 57 V HN 0.284 nan 8.190 nan 0.000 0.452 58 S N 0.143 115.866 115.700 0.038 0.000 2.382 58 S HA -0.166 4.291 4.470 -0.020 0.000 0.228 58 S C 1.865 176.504 174.600 0.064 0.000 1.027 58 S CA 1.617 59.847 58.200 0.049 0.000 0.991 58 S CB -0.374 62.856 63.200 0.050 0.000 0.823 58 S HN 0.432 nan 8.310 nan 0.000 0.469 59 L N 1.781 123.045 121.223 0.068 0.000 1.994 59 L HA -0.088 4.240 4.340 -0.020 0.000 0.208 59 L C 2.312 179.229 176.870 0.079 0.000 1.071 59 L CA 1.970 56.865 54.840 0.091 0.000 0.745 59 L CB -1.481 40.629 42.059 0.085 0.000 0.892 59 L HN 0.199 nan 8.230 nan 0.000 0.431 60 T N -0.214 114.371 114.554 0.051 0.000 2.684 60 T HA -0.204 4.134 4.350 -0.020 0.000 0.267 60 T C 1.967 176.694 174.700 0.046 0.000 1.036 60 T CA 1.894 64.018 62.100 0.040 0.000 1.148 60 T CB -0.222 68.662 68.868 0.026 0.000 0.863 60 T HN 0.210 nan 8.240 nan 0.000 0.436 61 M N 1.236 120.863 119.600 0.045 0.000 2.080 61 M HA 0.014 4.482 4.480 -0.020 0.000 0.260 61 M C 2.805 179.135 176.300 0.050 0.000 1.068 61 M CA 1.466 56.792 55.300 0.042 0.000 1.109 61 M CB -1.512 31.111 32.600 0.038 0.000 1.342 61 M HN 0.324 nan 8.290 nan 0.000 0.405 62 A N -0.627 122.231 122.820 0.064 0.000 2.121 62 A HA -0.090 4.218 4.320 -0.020 0.000 0.218 62 A C 2.203 179.834 177.584 0.078 0.000 1.154 62 A CA 1.150 53.230 52.037 0.073 0.000 0.679 62 A CB -0.474 18.584 19.000 0.097 0.000 0.795 62 A HN 0.471 nan 8.150 nan 0.000 0.458 63 M N -1.786 117.863 119.600 0.081 0.000 2.357 63 M HA 0.016 4.484 4.480 -0.020 0.000 0.266 63 M C 2.351 178.685 176.300 0.056 0.000 1.095 63 M CA 0.976 56.327 55.300 0.084 0.000 1.156 63 M CB -0.295 32.359 32.600 0.090 0.000 1.365 63 M HN 0.565 nan 8.290 nan 0.000 0.447 64 R N 1.061 121.588 120.500 0.045 0.000 2.070 64 R HA -0.164 4.164 4.340 -0.020 0.000 0.233 64 R C 0.816 177.132 176.300 0.027 0.000 1.137 64 R CA 2.039 58.159 56.100 0.033 0.000 0.945 64 R CB -0.141 30.178 30.300 0.032 0.000 0.845 64 R HN 0.202 nan 8.270 nan 0.000 0.430 65 D N 0.129 120.546 120.400 0.028 0.000 2.378 65 D HA -0.073 4.555 4.640 -0.020 0.000 0.227 65 D C 1.518 177.829 176.300 0.018 0.000 1.012 65 D CA 0.570 54.583 54.000 0.020 0.000 0.905 65 D CB 0.131 40.944 40.800 0.022 0.000 0.895 65 D HN 0.193 nan 8.370 nan 0.000 0.532 66 S N -0.794 114.921 115.700 0.026 0.000 2.383 66 S HA 0.003 4.461 4.470 -0.020 0.000 0.227 66 S C 1.326 175.931 174.600 0.009 0.000 1.026 66 S CA 1.295 59.508 58.200 0.022 0.000 0.981 66 S CB 0.018 63.241 63.200 0.038 0.000 0.818 66 S HN 0.320 nan 8.310 nan 0.000 0.472 67 G N -0.027 108.778 108.800 0.008 0.000 3.194 67 G HA2 0.487 4.435 3.960 -0.020 0.000 0.160 67 G HA3 0.487 4.435 3.960 -0.020 0.000 0.160 67 G C -0.419 174.477 174.900 -0.008 0.000 1.267 67 G CA 0.248 45.347 45.100 -0.002 0.000 0.962 67 G HN 0.517 nan 8.290 nan 0.000 0.612 68 T N -1.503 113.043 114.554 -0.014 0.000 2.875 68 T HA 0.589 4.927 4.350 -0.020 0.000 0.284 68 T C -0.718 173.970 174.700 -0.020 0.000 0.995 68 T CA -0.563 61.523 62.100 -0.023 0.000 1.060 68 T CB 1.768 70.615 68.868 -0.036 0.000 0.967 68 T HN 0.421 nan 8.240 nan 0.000 0.476 69 V N 4.323 124.221 119.914 -0.027 0.000 2.376 69 V HA 0.330 4.438 4.120 -0.020 0.000 0.287 69 V C 0.371 176.429 176.094 -0.060 0.000 1.015 69 V CA -1.016 61.272 62.300 -0.021 0.000 0.834 69 V CB 0.878 32.696 31.823 -0.008 0.000 1.001 69 V HN 0.866 nan 8.190 nan 0.000 0.428 70 L N 3.325 124.507 121.223 -0.070 0.000 2.482 70 L HA 0.392 4.720 4.340 -0.020 0.000 0.273 70 L C -0.092 176.627 176.870 -0.251 0.000 1.228 70 L CA 0.471 55.185 54.840 -0.210 0.000 0.827 70 L CB 0.330 42.269 42.059 -0.199 0.000 1.099 70 L HN 0.632 nan 8.230 nan 0.000 0.494 71 D N 0.051 120.169 120.400 -0.469 0.000 2.970 71 D HA 0.305 4.933 4.640 -0.020 0.000 0.230 71 D C -0.899 175.107 176.300 -0.489 0.000 1.276 71 D CA -0.473 53.334 54.000 -0.322 0.000 0.910 71 D CB 1.021 41.722 40.800 -0.166 0.000 1.590 71 D HN 0.290 nan 8.370 nan 0.000 0.551 72 W N 3.315 124.559 121.300 -0.094 0.000 3.102 72 W HA 0.346 4.992 4.660 -0.023 0.000 0.401 72 W C 1.876 178.269 176.519 -0.211 0.000 1.070 72 W CA -0.544 56.711 57.345 -0.149 0.000 1.921 72 W CB 0.304 29.667 29.460 -0.162 0.000 1.118 72 W HN 0.380 nan 8.180 nan 0.000 0.647 73 K N 1.243 121.609 120.400 -0.057 0.000 2.026 73 K HA -0.196 4.112 4.320 -0.020 0.000 0.208 73 K C 2.275 178.577 176.600 -0.496 0.000 1.048 73 K CA 2.160 58.337 56.287 -0.184 0.000 0.929 73 K CB -0.200 32.231 32.500 -0.115 0.000 0.713 73 K HN 0.126 nan 8.250 nan 0.000 0.439 74 S N 1.025 116.508 115.700 -0.361 0.000 2.400 74 S HA -0.144 4.314 4.470 -0.020 0.000 0.232 74 S C 1.994 176.371 174.600 -0.372 0.000 1.025 74 S CA 1.018 58.991 58.200 -0.379 0.000 0.993 74 S CB -0.566 62.550 63.200 -0.140 0.000 0.808 74 S HN 0.331 nan 8.310 nan 0.000 0.478 75 L N 0.391 121.482 121.223 -0.220 0.000 2.275 75 L HA -0.002 4.325 4.340 -0.020 0.000 0.215 75 L C 0.331 177.183 176.870 -0.030 0.000 1.119 75 L CA 0.965 55.766 54.840 -0.065 0.000 0.790 75 L CB -1.044 41.027 42.059 0.021 0.000 0.919 75 L HN 0.470 nan 8.230 nan 0.000 0.443 76 H N -1.040 118.019 119.070 -0.018 0.000 2.604 76 H HA -0.146 4.398 4.556 -0.020 0.000 0.321 76 H C 0.093 175.374 175.328 -0.079 0.000 1.132 76 H CA -0.153 55.874 56.048 -0.035 0.000 1.129 76 H CB -1.927 27.824 29.762 -0.019 0.000 1.526 76 H HN 0.221 nan 8.280 nan 0.000 0.415 77 L N 1.207 122.359 121.223 -0.118 0.000 2.467 77 L HA 0.032 4.360 4.340 -0.020 0.000 0.270 77 L C 1.453 178.249 176.870 -0.124 0.000 1.205 77 L CA 0.038 54.702 54.840 -0.294 0.000 0.828 77 L CB 0.298 41.840 42.059 -0.862 0.000 1.101 77 L HN 0.531 nan 8.230 nan 0.000 0.479 78 N N 1.373 120.076 118.700 0.005 0.000 2.714 78 N HA 0.252 4.980 4.740 -0.020 0.000 0.298 78 N C -0.243 175.399 175.510 0.220 0.000 1.298 78 N CA -0.122 52.992 53.050 0.108 0.000 1.007 78 N CB 0.920 39.473 38.487 0.110 0.000 1.318 78 N HN 0.720 nan 8.380 nan 0.000 0.516 79 G N 0.618 109.554 108.800 0.228 0.000 2.506 79 G HA2 0.371 4.319 3.960 -0.020 0.000 0.292 79 G HA3 0.371 4.319 3.960 -0.020 0.000 0.292 79 G C -3.420 171.591 174.900 0.185 0.000 1.425 79 G CA -0.886 44.390 45.100 0.294 0.000 0.788 79 G HN 0.057 nan 8.290 nan 0.000 0.490 80 P HA 0.419 nan 4.420 nan 0.000 0.279 80 P C -0.404 176.915 177.300 0.033 0.000 1.239 80 P CA -0.364 62.767 63.100 0.051 0.000 0.789 80 P CB 1.548 33.262 31.700 0.024 0.000 0.933 81 I N 4.038 124.578 120.570 -0.050 0.000 2.301 81 I HA 0.183 4.340 4.170 -0.020 0.000 0.292 81 I C 0.859 176.935 176.117 -0.067 0.000 1.046 81 I CA -0.441 60.777 61.300 -0.137 0.000 1.282 81 I CB 0.521 38.381 38.000 -0.233 0.000 1.409 81 I HN 0.201 nan 8.210 nan 0.000 0.484 82 V N 3.189 123.066 119.914 -0.062 0.000 3.141 82 V HA 0.910 5.017 4.120 -0.020 0.000 0.312 82 V C -1.069 175.003 176.094 -0.035 0.000 1.157 82 V CA -0.586 61.693 62.300 -0.035 0.000 1.041 82 V CB 2.954 34.759 31.823 -0.029 0.000 1.071 82 V HN 0.639 nan 8.190 nan 0.000 0.441 83 D N -0.235 120.153 120.400 -0.020 0.000 2.720 83 D HA 0.423 5.051 4.640 -0.020 0.000 0.239 83 D C -1.360 174.936 176.300 -0.007 0.000 1.218 83 D CA -0.316 53.674 54.000 -0.017 0.000 0.748 83 D CB 2.280 43.074 40.800 -0.010 0.000 1.387 83 D HN 1.128 nan 8.370 nan 0.000 0.438 84 K N 0.818 121.213 120.400 -0.009 0.000 2.238 84 K HA 0.761 5.069 4.320 -0.020 0.000 0.239 84 K C -1.186 175.446 176.600 0.053 0.000 0.987 84 K CA -0.559 55.736 56.287 0.013 0.000 0.857 84 K CB 1.764 34.260 32.500 -0.008 0.000 1.154 84 K HN 0.335 nan 8.250 nan 0.000 0.439 85 H N -0.128 118.912 119.070 -0.050 0.000 2.865 85 H HA 0.472 5.054 4.556 0.044 0.000 0.362 85 H C -1.683 173.602 175.328 -0.072 0.000 1.114 85 H CA -0.725 55.286 56.048 -0.062 0.000 1.208 85 H CB 2.021 31.746 29.762 -0.062 0.000 1.727 85 H HN 0.759 nan 8.280 nan 0.000 0.534 86 S N 1.172 116.998 115.700 0.209 0.000 2.689 86 S HA 0.397 4.855 4.470 -0.020 0.000 0.306 86 S C 0.483 174.976 174.600 -0.179 0.000 1.104 86 S CA 0.042 58.221 58.200 -0.035 0.000 0.973 86 S CB 0.921 64.117 63.200 -0.007 0.000 1.121 86 S HN 0.753 nan 8.310 nan 0.000 0.523 87 T N -0.316 114.125 114.554 -0.188 0.000 3.186 87 T HA 0.557 4.894 4.350 -0.020 0.000 0.257 87 T C 0.942 175.559 174.700 -0.138 0.000 1.029 87 T CA 0.412 62.358 62.100 -0.258 0.000 0.916 87 T CB -0.879 67.838 68.868 -0.250 0.000 1.041 87 T HN 1.655 nan 8.240 nan 0.000 0.562 88 G N -0.725 108.029 108.800 -0.077 0.000 2.781 88 G HA2 0.412 4.360 3.960 -0.020 0.000 0.683 88 G HA3 0.412 4.360 3.960 -0.020 0.000 0.683 88 G C -0.137 174.762 174.900 -0.001 0.000 1.390 88 G CA -0.540 44.536 45.100 -0.039 0.000 0.850 88 G HN 1.711 nan 8.290 nan 0.000 0.557 89 G N -2.241 106.565 108.800 0.009 0.000 2.338 89 G HA2 0.622 4.570 3.960 -0.020 0.000 0.295 89 G HA3 0.622 4.570 3.960 -0.020 0.000 0.295 89 G C -1.149 173.769 174.900 0.031 0.000 1.461 89 G CA 0.269 45.388 45.100 0.032 0.000 0.817 89 G HN 1.731 nan 8.290 nan 0.000 0.556 90 V N 1.333 121.275 119.914 0.047 0.000 2.385 90 V HA 0.589 4.697 4.120 -0.020 0.000 0.269 90 V C 1.426 177.547 176.094 0.045 0.000 1.043 90 V CA 1.329 63.661 62.300 0.053 0.000 0.906 90 V CB 0.371 32.241 31.823 0.077 0.000 0.995 90 V HN 2.487 nan 8.190 nan 0.000 0.467 91 G N 4.463 113.282 108.800 0.031 0.000 2.175 91 G HA2 -0.224 3.724 3.960 -0.020 0.000 0.244 91 G HA3 -0.224 3.724 3.960 -0.020 0.000 0.244 91 G C 0.153 175.049 174.900 -0.007 0.000 0.982 91 G CA 0.098 45.211 45.100 0.022 0.000 0.641 91 G HN 0.779 nan 8.290 nan 0.000 0.527 92 D N 0.614 121.005 120.400 -0.014 0.000 2.541 92 D HA 0.354 4.982 4.640 -0.020 0.000 0.231 92 D C 1.192 177.452 176.300 -0.066 0.000 1.163 92 D CA 0.442 54.421 54.000 -0.036 0.000 1.077 92 D CB 0.430 41.215 40.800 -0.025 0.000 1.110 92 D HN 0.237 nan 8.370 nan 0.000 0.499 93 V N 2.918 122.775 119.914 -0.094 0.000 3.331 93 V HA -0.014 4.094 4.120 -0.020 0.000 0.332 93 V C 1.916 177.893 176.094 -0.195 0.000 1.341 93 V CA 1.022 63.243 62.300 -0.132 0.000 1.218 93 V CB -0.556 31.188 31.823 -0.132 0.000 1.152 93 V HN 0.679 nan 8.190 nan 0.000 0.445 94 T N -3.080 111.365 114.554 -0.181 0.000 2.849 94 T HA -0.203 4.135 4.350 -0.020 0.000 0.270 94 T C 1.975 176.556 174.700 -0.199 0.000 1.066 94 T CA 1.940 63.907 62.100 -0.221 0.000 1.130 94 T CB -0.347 68.422 68.868 -0.165 0.000 0.864 94 T HN 0.407 nan 8.240 nan 0.000 0.481 95 S N 0.631 116.242 115.700 -0.148 0.000 2.402 95 S HA 0.126 4.584 4.470 -0.020 0.000 0.229 95 S C 1.889 176.409 174.600 -0.132 0.000 1.021 95 S CA 0.700 58.829 58.200 -0.118 0.000 0.974 95 S CB -0.539 62.611 63.200 -0.085 0.000 0.800 95 S HN 0.559 nan 8.310 nan 0.000 0.484 96 L N -0.062 121.054 121.223 -0.179 0.000 2.141 96 L HA -0.101 4.226 4.340 -0.020 0.000 0.209 96 L C 2.216 178.897 176.870 -0.314 0.000 1.094 96 L CA 1.042 55.748 54.840 -0.222 0.000 0.763 96 L CB -0.430 41.461 42.059 -0.279 0.000 0.908 96 L HN 0.387 nan 8.230 nan 0.000 0.437 97 M N -0.912 118.497 119.600 -0.318 0.000 2.325 97 M HA -0.055 4.413 4.480 -0.020 0.000 0.265 97 M C 2.102 178.307 176.300 -0.159 0.000 1.094 97 M CA 1.201 56.333 55.300 -0.280 0.000 1.161 97 M CB -0.428 31.914 32.600 -0.431 0.000 1.358 97 M HN 0.053 nan 8.290 nan 0.000 0.446 98 L N 0.149 121.276 121.223 -0.160 0.000 2.012 98 L HA -0.128 4.200 4.340 -0.020 0.000 0.210 98 L C 2.281 179.108 176.870 -0.071 0.000 1.073 98 L CA 2.034 56.810 54.840 -0.106 0.000 0.748 98 L CB -0.964 41.032 42.059 -0.106 0.000 0.891 98 L HN 0.392 nan 8.230 nan 0.000 0.431 99 G N -0.309 108.455 108.800 -0.059 0.000 2.514 99 G HA2 -0.241 3.707 3.960 -0.020 0.000 0.217 99 G HA3 -0.241 3.707 3.960 -0.020 0.000 0.217 99 G C -0.739 174.150 174.900 -0.018 0.000 1.198 99 G CA 1.064 46.148 45.100 -0.028 0.000 0.780 99 G HN 0.379 nan 8.290 nan 0.000 0.565 100 P HA -0.066 nan 4.420 nan 0.000 0.214 100 P C 2.284 179.583 177.300 -0.003 0.000 1.162 100 P CA 1.232 64.352 63.100 0.032 0.000 0.879 100 P CB -0.142 31.601 31.700 0.072 0.000 0.786 101 M N -1.107 118.487 119.600 -0.011 0.000 2.089 101 M HA -0.174 4.294 4.480 -0.020 0.000 0.257 101 M C 1.861 178.139 176.300 -0.037 0.000 1.071 101 M CA 1.799 57.092 55.300 -0.013 0.000 1.096 101 M CB -1.055 31.541 32.600 -0.008 0.000 1.330 101 M HN -0.193 nan 8.290 nan 0.000 0.403 102 V N -0.315 119.567 119.914 -0.053 0.000 2.667 102 V HA -0.129 3.979 4.120 -0.020 0.000 0.252 102 V C 2.459 178.488 176.094 -0.109 0.000 1.065 102 V CA 1.608 63.864 62.300 -0.072 0.000 1.083 102 V CB -1.196 30.584 31.823 -0.071 0.000 0.692 102 V HN 0.505 nan 8.190 nan 0.000 0.468 103 A N 0.218 122.967 122.820 -0.118 0.000 2.016 103 A HA 0.150 4.458 4.320 -0.020 0.000 0.217 103 A C 2.251 179.737 177.584 -0.163 0.000 1.162 103 A CA 1.331 53.255 52.037 -0.188 0.000 0.662 103 A CB -0.436 18.470 19.000 -0.157 0.000 0.812 103 A HN 0.536 nan 8.150 nan 0.000 0.450 104 A N -1.869 120.896 122.820 -0.092 0.000 2.235 104 A HA 0.108 4.416 4.320 -0.020 0.000 0.208 104 A C 1.308 178.852 177.584 -0.066 0.000 1.172 104 A CA 1.127 53.126 52.037 -0.064 0.000 0.786 104 A CB -0.763 18.222 19.000 -0.025 0.000 0.804 104 A HN 0.536 nan 8.150 nan 0.000 0.479 105 C N -1.432 117.816 119.300 -0.085 0.000 3.115 105 C HA 0.545 4.993 4.460 -0.020 0.000 0.277 105 C C 1.712 176.647 174.990 -0.091 0.000 1.460 105 C CA -0.090 58.886 59.018 -0.071 0.000 1.789 105 C CB -0.783 26.924 27.740 -0.055 0.000 2.674 105 C HN 1.012 nan 8.230 nan 0.000 0.582 106 G N 0.855 109.568 108.800 -0.146 0.000 2.157 106 G HA2 -0.060 3.887 3.960 -0.020 0.000 0.239 106 G HA3 -0.060 3.887 3.960 -0.020 0.000 0.239 106 G C 0.238 174.998 174.900 -0.234 0.000 0.982 106 G CA 0.003 45.000 45.100 -0.173 0.000 0.650 106 G HN 0.829 nan 8.290 nan 0.000 0.527 107 G N -0.667 107.977 108.800 -0.259 0.000 2.371 107 G HA2 0.604 4.552 3.960 -0.020 0.000 0.326 107 G HA3 0.604 4.552 3.960 -0.020 0.000 0.326 107 G C -0.768 173.904 174.900 -0.380 0.000 1.127 107 G CA -0.894 44.076 45.100 -0.217 0.000 0.885 107 G HN 0.249 nan 8.290 nan 0.000 0.477 108 Y N 1.813 122.014 120.300 -0.165 0.000 2.335 108 Y HA 0.370 4.906 4.550 -0.022 0.000 0.339 108 Y C 0.309 176.051 175.900 -0.262 0.000 0.987 108 Y CA -0.945 57.008 58.100 -0.245 0.000 1.140 108 Y CB 1.678 39.925 38.460 -0.355 0.000 1.173 108 Y HN 0.212 nan 8.280 nan 0.000 0.486 109 I N 6.197 126.701 120.570 -0.110 0.000 2.412 109 I HA 0.225 4.383 4.170 -0.020 0.000 0.279 109 I C -2.574 173.507 176.117 -0.062 0.000 1.063 109 I CA -2.770 58.477 61.300 -0.087 0.000 1.193 109 I CB 0.978 38.946 38.000 -0.053 0.000 1.370 109 I HN 0.394 nan 8.210 nan 0.000 0.479 110 P HA 0.218 nan 4.420 nan 0.000 0.214 110 P C 0.177 177.646 177.300 0.282 0.000 1.826 110 P CA -0.388 62.810 63.100 0.162 0.000 0.977 110 P CB 0.333 32.141 31.700 0.179 0.000 1.930 111 M N 2.259 121.965 119.600 0.176 0.000 3.139 111 M HA 0.066 4.534 4.480 -0.020 0.000 0.266 111 M C 0.323 176.669 176.300 0.077 0.000 1.598 111 M CA 0.421 55.780 55.300 0.097 0.000 1.645 111 M CB -0.621 32.010 32.600 0.051 0.000 1.395 111 M HN 0.136 nan 8.290 nan 0.000 0.504 112 I N 2.102 122.703 120.570 0.053 0.000 2.311 112 I HA 0.031 4.189 4.170 -0.020 0.000 0.297 112 I C 0.692 176.767 176.117 -0.071 0.000 1.131 112 I CA -0.174 61.104 61.300 -0.036 0.000 1.289 112 I CB 0.160 38.134 38.000 -0.044 0.000 1.446 112 I HN 0.508 nan 8.210 nan 0.000 0.524 113 S N 3.977 119.631 115.700 -0.078 0.000 2.546 113 S HA 0.624 5.081 4.470 -0.020 0.000 0.265 113 S C 0.950 175.497 174.600 -0.087 0.000 1.190 113 S CA -0.183 57.961 58.200 -0.093 0.000 1.014 113 S CB 1.113 64.265 63.200 -0.080 0.000 1.087 113 S HN 0.816 nan 8.310 nan 0.000 0.525 114 G N 0.109 108.862 108.800 -0.078 0.000 5.609 114 G HA2 0.323 4.271 3.960 -0.020 0.000 0.195 114 G HA3 0.323 4.271 3.960 -0.020 0.000 0.195 114 G C -0.000 174.872 174.900 -0.046 0.000 0.749 114 G CA 0.020 45.087 45.100 -0.055 0.000 0.662 114 G HN 0.759 nan 8.290 nan 0.000 0.288 115 R N -0.958 119.511 120.500 -0.051 0.000 3.630 115 R HA -0.101 4.227 4.340 -0.020 0.000 0.547 115 R C 0.732 176.999 176.300 -0.055 0.000 0.241 115 R CA 1.371 57.445 56.100 -0.042 0.000 1.698 115 R CB -1.409 28.881 30.300 -0.016 0.000 0.916 115 R HN 1.670 nan 8.270 nan 0.000 0.601 116 G N -0.107 108.662 108.800 -0.053 0.000 4.034 116 G HA2 0.417 4.365 3.960 -0.020 0.000 0.243 116 G HA3 0.417 4.365 3.960 -0.020 0.000 0.243 116 G C -1.063 173.786 174.900 -0.085 0.000 3.856 116 G CA -0.653 44.394 45.100 -0.088 0.000 0.558 116 G HN 0.312 nan 8.290 nan 0.000 0.231 117 L N 1.001 122.200 121.223 -0.040 0.000 2.485 117 L HA 0.568 4.895 4.340 -0.020 0.000 0.275 117 L C 1.636 178.501 176.870 -0.008 0.000 1.207 117 L CA 2.313 57.146 54.840 -0.011 0.000 0.855 117 L CB 0.855 42.925 42.059 0.019 0.000 1.114 117 L HN 0.946 nan 8.230 nan 0.000 0.485 118 G N 1.406 110.223 108.800 0.028 0.000 2.981 118 G HA2 -0.186 3.762 3.960 -0.020 0.000 0.199 118 G HA3 -0.186 3.762 3.960 -0.020 0.000 0.199 118 G C 0.307 175.316 174.900 0.183 0.000 1.586 118 G CA 0.436 45.605 45.100 0.113 0.000 1.162 118 G HN 1.252 nan 8.290 nan 0.000 0.538 119 H N -1.219 117.874 119.070 0.037 0.000 3.947 119 H HA 0.468 5.006 4.556 -0.030 0.000 0.269 119 H C -0.569 174.777 175.328 0.031 0.000 1.133 119 H CA 0.447 56.515 56.048 0.035 0.000 1.123 119 H CB -0.455 29.333 29.762 0.044 0.000 3.514 119 H HN 0.420 nan 8.280 nan 0.000 0.726 120 T N 0.914 115.304 114.554 -0.274 0.000 2.864 120 T HA 0.476 4.813 4.350 -0.020 0.000 0.299 120 T C 0.791 175.432 174.700 -0.098 0.000 1.011 120 T CA -0.326 61.646 62.100 -0.213 0.000 0.975 120 T CB 1.457 70.141 68.868 -0.306 0.000 0.962 120 T HN 0.579 nan 8.240 nan 0.000 0.448 121 G N 2.544 111.314 108.800 -0.050 0.000 2.661 121 G HA2 0.440 4.388 3.960 -0.020 0.000 0.292 121 G HA3 0.440 4.388 3.960 -0.020 0.000 0.292 121 G C 0.733 175.609 174.900 -0.039 0.000 0.781 121 G CA -0.519 44.563 45.100 -0.030 0.000 1.860 121 G HN 0.888 nan 8.290 nan 0.000 0.512 122 G N 1.489 110.263 108.800 -0.042 0.000 2.614 122 G HA2 0.316 4.264 3.960 -0.020 0.000 0.239 122 G HA3 0.316 4.264 3.960 -0.020 0.000 0.239 122 G C 1.306 176.177 174.900 -0.048 0.000 1.240 122 G CA 0.420 45.491 45.100 -0.048 0.000 0.842 122 G HN 0.699 nan 8.290 nan 0.000 0.584 123 T N -0.135 114.381 114.554 -0.063 0.000 2.904 123 T HA -0.080 4.258 4.350 -0.020 0.000 0.267 123 T C 2.344 176.984 174.700 -0.099 0.000 1.059 123 T CA 0.848 62.899 62.100 -0.082 0.000 1.137 123 T CB -0.263 68.553 68.868 -0.087 0.000 0.879 123 T HN 0.268 nan 8.240 nan 0.000 0.467 124 L N 1.038 122.211 121.223 -0.084 0.000 2.081 124 L HA -0.119 4.209 4.340 -0.020 0.000 0.212 124 L C 2.556 179.376 176.870 -0.082 0.000 1.080 124 L CA 1.711 56.496 54.840 -0.092 0.000 0.754 124 L CB -0.570 41.435 42.059 -0.090 0.000 0.893 124 L HN 0.313 nan 8.230 nan 0.000 0.433 125 D N -0.245 120.139 120.400 -0.026 0.000 2.194 125 D HA -0.102 4.525 4.640 -0.020 0.000 0.204 125 D C 2.122 178.397 176.300 -0.041 0.000 0.964 125 D CA 0.829 54.869 54.000 0.067 0.000 0.846 125 D CB 0.122 41.026 40.800 0.173 0.000 0.962 125 D HN 0.360 nan 8.370 nan 0.000 0.490 126 K N 0.626 120.975 120.400 -0.085 0.000 2.025 126 K HA -0.008 4.300 4.320 -0.020 0.000 0.207 126 K C 2.251 178.684 176.600 -0.278 0.000 1.049 126 K CA 0.543 56.751 56.287 -0.132 0.000 0.933 126 K CB -0.139 32.296 32.500 -0.108 0.000 0.714 126 K HN 0.083 nan 8.250 nan 0.000 0.438 127 L N 1.366 122.383 121.223 -0.344 0.000 2.353 127 L HA -0.160 4.168 4.340 -0.020 0.000 0.220 127 L C 1.697 178.216 176.870 -0.585 0.000 1.133 127 L CA 1.029 55.502 54.840 -0.611 0.000 0.798 127 L CB -0.232 41.351 42.059 -0.792 0.000 0.922 127 L HN 0.254 nan 8.230 nan 0.000 0.445 128 E N -0.816 119.106 120.200 -0.463 0.000 2.489 128 E HA -0.065 4.273 4.350 -0.020 0.000 0.193 128 E C 1.843 177.969 176.600 -0.789 0.000 1.057 128 E CA 0.685 56.787 56.400 -0.497 0.000 0.866 128 E CB 0.212 29.668 29.700 -0.407 0.000 0.916 128 E HN 0.465 nan 8.360 nan 0.000 0.500 129 S N 0.254 115.508 115.700 -0.744 0.000 2.603 129 S HA 0.081 4.539 4.470 -0.020 0.000 0.220 129 S C 0.816 175.305 174.600 -0.186 0.000 0.967 129 S CA -0.045 57.870 58.200 -0.475 0.000 0.920 129 S CB -0.185 62.885 63.200 -0.216 0.000 0.773 129 S HN 0.076 nan 8.310 nan 0.000 0.529 130 I N 2.977 123.393 120.570 -0.256 0.000 2.297 130 I HA 0.306 4.463 4.170 -0.020 0.000 0.291 130 I C -2.642 173.409 176.117 -0.110 0.000 1.033 130 I CA -2.698 58.467 61.300 -0.226 0.000 1.253 130 I CB 0.963 38.621 38.000 -0.571 0.000 1.396 130 I HN -0.151 nan 8.210 nan 0.000 0.476 131 P HA -0.068 nan 4.420 nan 0.000 0.247 131 P C 0.899 178.190 177.300 -0.016 0.000 1.141 131 P CA 0.991 64.106 63.100 0.025 0.000 0.858 131 P CB 0.122 31.885 31.700 0.106 0.000 0.804 132 G N 3.045 111.845 108.800 -0.001 0.000 2.194 132 G HA2 -0.297 3.651 3.960 -0.020 0.000 0.236 132 G HA3 -0.297 3.651 3.960 -0.020 0.000 0.236 132 G C 0.130 175.001 174.900 -0.049 0.000 0.987 132 G CA -0.662 44.425 45.100 -0.022 0.000 0.635 132 G HN 0.502 nan 8.290 nan 0.000 0.520 133 F N 2.718 122.565 119.950 -0.172 0.000 2.546 133 F HA 0.416 4.931 4.527 -0.021 0.000 0.388 133 F C 0.593 176.305 175.800 -0.148 0.000 1.051 133 F CA 0.080 57.962 58.000 -0.197 0.000 1.130 133 F CB 0.501 39.342 39.000 -0.265 0.000 1.044 133 F HN 0.121 nan 8.300 nan 0.000 0.553 134 D N 6.758 126.817 120.400 -0.568 0.000 2.359 134 D HA 0.126 4.754 4.640 -0.020 0.000 0.230 134 D C 0.890 176.907 176.300 -0.472 0.000 1.118 134 D CA -0.337 53.453 54.000 -0.351 0.000 0.844 134 D CB 0.404 41.065 40.800 -0.232 0.000 1.059 134 D HN 0.552 nan 8.370 nan 0.000 0.493 135 I N 0.044 120.410 120.570 -0.341 0.000 3.812 135 I HA 0.289 4.447 4.170 -0.020 0.000 0.320 135 I C -0.417 175.360 176.117 -0.568 0.000 1.276 135 I CA -0.132 60.917 61.300 -0.417 0.000 1.164 135 I CB -0.132 37.611 38.000 -0.429 0.000 1.009 135 I HN 0.070 nan 8.210 nan 0.000 0.431 136 F N 3.769 123.658 119.950 -0.102 0.000 2.739 136 F HA 0.500 5.014 4.527 -0.021 0.000 0.345 136 F C -2.092 173.653 175.800 -0.092 0.000 1.373 136 F CA -2.899 55.044 58.000 -0.095 0.000 1.160 136 F CB -0.107 38.851 39.000 -0.070 0.000 1.137 136 F HN 0.040 nan 8.300 nan 0.000 0.524 137 P HA 0.086 nan 4.420 nan 0.000 0.275 137 P C -0.151 177.185 177.300 0.060 0.000 1.228 137 P CA -0.187 62.944 63.100 0.051 0.000 0.786 137 P CB 1.291 33.035 31.700 0.072 0.000 0.927 138 D N 1.959 122.392 120.400 0.055 0.000 2.361 138 D HA -0.043 4.585 4.640 -0.020 0.000 0.239 138 D C 0.513 176.862 176.300 0.083 0.000 1.200 138 D CA -0.278 53.747 54.000 0.041 0.000 0.915 138 D CB 0.924 41.737 40.800 0.022 0.000 1.170 138 D HN 0.298 nan 8.370 nan 0.000 0.444 139 D N 0.598 121.034 120.400 0.059 0.000 2.126 139 D HA -0.206 4.422 4.640 -0.020 0.000 0.190 139 D C 1.592 177.963 176.300 0.120 0.000 1.001 139 D CA 1.352 55.410 54.000 0.098 0.000 0.841 139 D CB -0.137 40.674 40.800 0.019 0.000 0.949 139 D HN 0.479 nan 8.370 nan 0.000 0.446 140 N N 0.752 119.488 118.700 0.060 0.000 2.120 140 N HA -0.170 4.558 4.740 -0.020 0.000 0.188 140 N C 1.945 177.495 175.510 0.067 0.000 1.024 140 N CA 0.702 53.778 53.050 0.043 0.000 0.852 140 N CB -0.246 38.253 38.487 0.020 0.000 1.003 140 N HN 0.107 nan 8.380 nan 0.000 0.424 141 R N 1.015 121.567 120.500 0.086 0.000 2.075 141 R HA -0.022 4.306 4.340 -0.020 0.000 0.232 141 R C 1.971 178.358 176.300 0.145 0.000 1.126 141 R CA 0.781 56.933 56.100 0.087 0.000 0.963 141 R CB -1.087 29.255 30.300 0.069 0.000 0.858 141 R HN 0.153 nan 8.270 nan 0.000 0.435 142 F N 1.211 121.180 119.950 0.032 0.000 2.102 142 F HA -0.098 4.416 4.527 -0.021 0.000 0.298 142 F C 1.938 177.821 175.800 0.138 0.000 1.105 142 F CA 1.770 59.813 58.000 0.072 0.000 1.239 142 F CB -0.371 38.674 39.000 0.075 0.000 0.991 142 F HN -0.032 nan 8.300 nan 0.000 0.474 143 R N 0.249 120.778 120.500 0.049 0.000 2.139 143 R HA -0.183 4.145 4.340 -0.020 0.000 0.243 143 R C 2.186 178.494 176.300 0.014 0.000 1.145 143 R CA 1.859 57.968 56.100 0.015 0.000 0.976 143 R CB -0.444 29.863 30.300 0.011 0.000 0.866 143 R HN 0.483 nan 8.270 nan 0.000 0.449 144 E N 0.388 120.598 120.200 0.017 0.000 2.028 144 E HA -0.158 4.180 4.350 -0.020 0.000 0.191 144 E C 2.085 178.686 176.600 0.001 0.000 0.988 144 E CA 1.100 57.509 56.400 0.015 0.000 0.799 144 E CB -0.105 29.608 29.700 0.022 0.000 0.755 144 E HN 0.323 nan 8.360 nan 0.000 0.447 145 I N 1.359 121.922 120.570 -0.010 0.000 2.163 145 I HA -0.288 3.870 4.170 -0.020 0.000 0.243 145 I C 2.370 178.463 176.117 -0.040 0.000 1.085 145 I CA 0.741 62.032 61.300 -0.016 0.000 1.347 145 I CB -0.354 37.651 38.000 0.007 0.000 1.044 145 I HN 0.141 nan 8.210 nan 0.000 0.408 146 I N 1.195 121.695 120.570 -0.117 0.000 2.099 146 I HA -0.331 3.827 4.170 -0.020 0.000 0.239 146 I C 2.607 178.756 176.117 0.053 0.000 1.066 146 I CA 1.801 63.032 61.300 -0.114 0.000 1.324 146 I CB -1.224 36.588 38.000 -0.312 0.000 1.037 146 I HN 0.318 nan 8.210 nan 0.000 0.401 147 K N 0.598 121.023 120.400 0.041 0.000 2.057 147 K HA -0.203 4.105 4.320 -0.020 0.000 0.207 147 K C 1.657 178.329 176.600 0.120 0.000 1.049 147 K CA 1.775 58.122 56.287 0.101 0.000 0.931 147 K CB 0.047 32.569 32.500 0.037 0.000 0.714 147 K HN 0.266 nan 8.250 nan 0.000 0.440 148 D N 0.071 120.506 120.400 0.058 0.000 2.107 148 D HA -0.112 4.516 4.640 -0.020 0.000 0.204 148 D C 2.082 178.398 176.300 0.027 0.000 0.978 148 D CA 1.312 55.336 54.000 0.040 0.000 0.852 148 D CB -0.355 40.458 40.800 0.021 0.000 1.008 148 D HN 0.059 nan 8.370 nan 0.000 0.458 149 V N -0.388 119.532 119.914 0.011 0.000 2.346 149 V HA 0.118 4.226 4.120 -0.020 0.000 0.244 149 V C 2.054 178.125 176.094 -0.039 0.000 1.037 149 V CA 1.820 64.116 62.300 -0.006 0.000 1.029 149 V CB -0.229 31.593 31.823 -0.002 0.000 0.663 149 V HN 0.535 nan 8.190 nan 0.000 0.454 150 G N -0.634 108.144 108.800 -0.037 0.000 2.436 150 G HA2 -0.190 3.757 3.960 -0.020 0.000 0.204 150 G HA3 -0.190 3.757 3.960 -0.020 0.000 0.204 150 G C 0.192 175.030 174.900 -0.102 0.000 1.026 150 G CA 0.029 45.048 45.100 -0.134 0.000 0.658 150 G HN 0.611 nan 8.290 nan 0.000 0.499 151 V N -0.230 119.653 119.914 -0.052 0.000 3.166 151 V HA 1.016 5.124 4.120 -0.020 0.000 0.317 151 V C 0.241 176.354 176.094 0.032 0.000 1.136 151 V CA -0.413 61.878 62.300 -0.014 0.000 1.035 151 V CB 1.542 33.378 31.823 0.020 0.000 1.110 151 V HN 2.090 nan 8.190 nan 0.000 0.450 152 A N 1.707 124.586 122.820 0.099 0.000 2.549 152 A HA 0.667 4.975 4.320 -0.020 0.000 0.306 152 A C -1.358 176.375 177.584 0.248 0.000 1.053 152 A CA -0.393 51.764 52.037 0.200 0.000 0.892 152 A CB 0.604 19.772 19.000 0.280 0.000 1.329 152 A HN 0.748 nan 8.150 nan 0.000 0.388 153 I N 4.572 125.270 120.570 0.214 0.000 2.371 153 I HA 0.465 4.622 4.170 -0.020 0.000 0.282 153 I C 0.012 176.194 176.117 0.109 0.000 1.031 153 I CA -0.372 61.018 61.300 0.149 0.000 1.180 153 I CB 0.597 38.665 38.000 0.114 0.000 1.336 153 I HN 0.680 nan 8.210 nan 0.000 0.467 154 I N 1.783 122.360 120.570 0.012 0.000 2.846 154 I HA 0.879 5.036 4.170 -0.020 0.000 0.307 154 I C 0.328 176.325 176.117 -0.200 0.000 1.053 154 I CA -0.823 60.391 61.300 -0.144 0.000 1.050 154 I CB 1.982 39.820 38.000 -0.269 0.000 1.239 154 I HN 0.414 nan 8.210 nan 0.000 0.439 155 G N 3.107 111.715 108.800 -0.321 0.000 2.444 155 G HA2 0.335 4.283 3.960 -0.020 0.000 0.268 155 G HA3 0.335 4.283 3.960 -0.020 0.000 0.268 155 G C -0.456 174.425 174.900 -0.032 0.000 1.203 155 G CA -0.670 44.293 45.100 -0.228 0.000 0.835 155 G HN 0.840 nan 8.290 nan 0.000 0.543 156 Q N 0.553 120.358 119.800 0.008 0.000 2.247 156 Q HA 0.061 4.388 4.340 -0.020 0.000 0.288 156 Q C -0.366 175.682 176.000 0.080 0.000 1.079 156 Q CA 0.154 55.964 55.803 0.012 0.000 0.932 156 Q CB 0.126 28.862 28.738 -0.004 0.000 1.133 156 Q HN 0.239 nan 8.270 nan 0.000 0.377 157 T N 3.513 118.080 114.554 0.021 0.000 4.099 157 T HA 0.061 4.399 4.350 -0.020 0.000 0.223 157 T C 0.704 175.392 174.700 -0.021 0.000 0.968 157 T CA 0.440 62.543 62.100 0.004 0.000 0.966 157 T CB -0.481 68.368 68.868 -0.032 0.000 1.328 157 T HN 0.848 nan 8.240 nan 0.000 0.783 158 S N 1.470 117.167 115.700 -0.006 0.000 4.067 158 S HA -0.312 4.145 4.470 -0.020 0.000 0.505 158 S C 1.567 176.160 174.600 -0.012 0.000 1.684 158 S CA 2.057 60.250 58.200 -0.012 0.000 4.003 158 S CB -1.699 61.484 63.200 -0.028 0.000 1.163 158 S HN 0.957 nan 8.310 nan 0.000 0.458 159 S N 2.594 118.281 115.700 -0.020 0.000 3.283 159 S HA 0.165 4.623 4.470 -0.020 0.000 0.249 159 S C 0.819 175.411 174.600 -0.014 0.000 1.050 159 S CA 0.610 58.799 58.200 -0.018 0.000 1.226 159 S CB -0.353 62.832 63.200 -0.025 0.000 1.061 159 S HN 0.377 nan 8.310 nan 0.000 0.488 160 L N 0.633 121.850 121.223 -0.009 0.000 2.115 160 L HA 0.515 4.843 4.340 -0.020 0.000 0.200 160 L C 1.420 178.293 176.870 0.005 0.000 1.094 160 L CA 1.620 56.456 54.840 -0.006 0.000 0.769 160 L CB -0.550 41.503 42.059 -0.010 0.000 0.931 160 L HN 0.551 nan 8.230 nan 0.000 0.455 161 A N -1.548 121.279 122.820 0.011 0.000 2.943 161 A HA 0.545 4.853 4.320 -0.020 0.000 0.327 161 A C -2.125 175.481 177.584 0.036 0.000 1.141 161 A CA -0.778 51.275 52.037 0.026 0.000 0.773 161 A CB 0.145 19.160 19.000 0.025 0.000 1.143 161 A HN 0.133 nan 8.150 nan 0.000 0.463 162 P HA -0.101 nan 4.420 nan 0.000 0.216 162 P C 1.871 179.208 177.300 0.062 0.000 1.153 162 P CA 1.818 64.940 63.100 0.036 0.000 0.844 162 P CB 0.309 32.019 31.700 0.016 0.000 0.787 163 A N 0.229 123.094 122.820 0.074 0.000 1.948 163 A HA -0.288 4.020 4.320 -0.020 0.000 0.220 163 A C 2.179 179.883 177.584 0.200 0.000 1.177 163 A CA 2.377 54.484 52.037 0.116 0.000 0.636 163 A CB -1.802 17.279 19.000 0.135 0.000 0.815 163 A HN 0.154 nan 8.150 nan 0.000 0.449 164 D N -0.781 119.726 120.400 0.178 0.000 2.221 164 D HA -0.164 4.464 4.640 -0.020 0.000 0.204 164 D C 1.844 178.274 176.300 0.218 0.000 0.982 164 D CA 1.464 55.580 54.000 0.193 0.000 0.857 164 D CB -0.035 40.820 40.800 0.092 0.000 0.934 164 D HN 0.365 nan 8.370 nan 0.000 0.475 165 K N 0.602 121.098 120.400 0.161 0.000 1.991 165 K HA -0.065 4.243 4.320 -0.020 0.000 0.212 165 K C 2.076 178.783 176.600 0.179 0.000 1.049 165 K CA 1.415 57.793 56.287 0.152 0.000 0.932 165 K CB -0.149 32.406 32.500 0.092 0.000 0.717 165 K HN 0.001 nan 8.250 nan 0.000 0.441 166 R N -0.985 119.603 120.500 0.145 0.000 2.073 166 R HA -0.062 4.266 4.340 -0.020 0.000 0.229 166 R C 2.341 178.753 176.300 0.187 0.000 1.120 166 R CA 1.178 57.347 56.100 0.115 0.000 0.967 166 R CB -0.547 29.778 30.300 0.043 0.000 0.862 166 R HN 0.229 nan 8.270 nan 0.000 0.436 167 F N 0.721 120.724 119.950 0.090 0.000 2.095 167 F HA -0.276 4.253 4.527 0.004 0.000 0.298 167 F C 2.228 178.098 175.800 0.118 0.000 1.104 167 F CA 1.249 59.316 58.000 0.112 0.000 1.232 167 F CB -0.854 38.227 39.000 0.134 0.000 0.987 167 F HN 0.003 nan 8.300 nan 0.000 0.475 168 Y N 0.402 120.867 120.300 0.276 0.000 2.200 168 Y HA -0.012 4.530 4.550 -0.014 0.000 0.290 168 Y C 2.327 178.306 175.900 0.131 0.000 1.137 168 Y CA 1.418 59.604 58.100 0.143 0.000 1.163 168 Y CB -0.908 37.598 38.460 0.076 0.000 0.988 168 Y HN 0.028 nan 8.280 nan 0.000 0.518 169 A N -0.468 122.331 122.820 -0.035 0.000 1.908 169 A HA -0.202 4.106 4.320 -0.020 0.000 0.218 169 A C 2.218 179.730 177.584 -0.120 0.000 1.181 169 A CA 2.451 54.419 52.037 -0.115 0.000 0.627 169 A CB -1.337 17.674 19.000 0.019 0.000 0.818 169 A HN 0.515 nan 8.150 nan 0.000 0.445 170 T N -0.376 114.166 114.554 -0.020 0.000 2.701 170 T HA -0.138 4.200 4.350 -0.020 0.000 0.263 170 T C 2.047 176.736 174.700 -0.019 0.000 1.040 170 T CA 1.457 63.557 62.100 0.001 0.000 1.147 170 T CB -0.277 68.624 68.868 0.054 0.000 0.865 170 T HN 0.502 nan 8.240 nan 0.000 0.426 171 R N 0.866 121.375 120.500 0.015 0.000 2.117 171 R HA -0.152 4.176 4.340 -0.020 0.000 0.243 171 R C 2.350 178.583 176.300 -0.111 0.000 1.143 171 R CA 1.749 57.848 56.100 -0.002 0.000 0.968 171 R CB -0.409 29.927 30.300 0.060 0.000 0.863 171 R HN 0.419 nan 8.270 nan 0.000 0.444 172 D N 0.529 120.770 120.400 -0.265 0.000 2.178 172 D HA -0.126 4.502 4.640 -0.020 0.000 0.201 172 D C 1.630 177.857 176.300 -0.123 0.000 0.980 172 D CA 1.075 54.926 54.000 -0.250 0.000 0.842 172 D CB 0.124 40.679 40.800 -0.410 0.000 0.948 172 D HN 0.450 nan 8.370 nan 0.000 0.472 173 I N -2.844 117.667 120.570 -0.098 0.000 3.968 173 I HA 0.213 4.371 4.170 -0.020 0.000 0.328 173 I C 1.113 177.202 176.117 -0.047 0.000 1.290 173 I CA 0.567 61.831 61.300 -0.060 0.000 1.163 173 I CB 0.048 38.020 38.000 -0.047 0.000 1.024 173 I HN -0.065 nan 8.210 nan 0.000 0.413 174 T N -1.934 112.591 114.554 -0.047 0.000 3.134 174 T HA 0.583 4.920 4.350 -0.020 0.000 0.260 174 T C 1.113 175.772 174.700 -0.068 0.000 1.027 174 T CA 0.242 62.318 62.100 -0.039 0.000 0.913 174 T CB 0.352 69.212 68.868 -0.012 0.000 1.046 174 T HN 0.684 nan 8.240 nan 0.000 0.553 175 A N 1.075 123.844 122.820 -0.084 0.000 2.860 175 A HA -0.170 4.138 4.320 -0.020 0.000 0.267 175 A C 1.243 178.715 177.584 -0.187 0.000 1.421 175 A CA 1.266 53.227 52.037 -0.128 0.000 0.831 175 A CB -2.730 16.181 19.000 -0.147 0.000 1.041 175 A HN 1.238 nan 8.150 nan 0.000 0.623 176 T N -3.751 110.736 114.554 -0.112 0.000 3.228 176 T HA 0.427 4.765 4.350 -0.020 0.000 0.278 176 T C 1.162 175.868 174.700 0.010 0.000 1.014 176 T CA 0.611 62.660 62.100 -0.086 0.000 0.904 176 T CB 0.551 69.417 68.868 -0.003 0.000 1.110 176 T HN 1.206 nan 8.240 nan 0.000 0.541 177 V N 2.496 122.415 119.914 0.009 0.000 2.488 177 V HA -0.004 4.104 4.120 -0.020 0.000 0.246 177 V C 0.907 177.060 176.094 0.099 0.000 1.046 177 V CA 1.598 63.947 62.300 0.082 0.000 1.053 177 V CB -0.354 31.535 31.823 0.110 0.000 0.679 177 V HN 0.690 nan 8.190 nan 0.000 0.458 178 D N 1.143 121.576 120.400 0.055 0.000 2.801 178 D HA 0.099 4.727 4.640 -0.020 0.000 0.232 178 D C 0.093 176.474 176.300 0.136 0.000 1.128 178 D CA 0.352 54.387 54.000 0.058 0.000 1.003 178 D CB 0.303 41.104 40.800 0.002 0.000 1.110 178 D HN 0.336 nan 8.370 nan 0.000 0.477 179 S N 0.795 116.572 115.700 0.129 0.000 2.707 179 S HA 0.291 4.749 4.470 -0.020 0.000 0.312 179 S C 1.237 175.868 174.600 0.052 0.000 1.116 179 S CA -0.808 57.465 58.200 0.122 0.000 1.078 179 S CB 0.444 63.747 63.200 0.170 0.000 0.997 179 S HN 0.252 nan 8.310 nan 0.000 0.477 180 I N 5.032 125.611 120.570 0.014 0.000 2.185 180 I HA -0.118 4.040 4.170 -0.020 0.000 0.246 180 I C -0.912 175.205 176.117 -0.000 0.000 1.088 180 I CA 1.328 62.632 61.300 0.006 0.000 1.347 180 I CB -1.104 36.885 38.000 -0.018 0.000 1.041 180 I HN 0.500 nan 8.210 nan 0.000 0.415 181 P HA -0.137 nan 4.420 nan 0.000 0.217 181 P C 1.926 179.214 177.300 -0.019 0.000 1.150 181 P CA 1.365 64.461 63.100 -0.007 0.000 0.832 181 P CB 0.036 31.737 31.700 0.003 0.000 0.787 182 L N -1.541 119.667 121.223 -0.026 0.000 2.109 182 L HA -0.111 4.217 4.340 -0.020 0.000 0.207 182 L C 2.373 179.190 176.870 -0.089 0.000 1.086 182 L CA 1.221 56.002 54.840 -0.098 0.000 0.760 182 L CB -0.722 41.269 42.059 -0.114 0.000 0.910 182 L HN -0.054 nan 8.230 nan 0.000 0.437 183 I N -0.548 120.012 120.570 -0.016 0.000 2.202 183 I HA -0.247 3.910 4.170 -0.020 0.000 0.242 183 I C 2.544 178.642 176.117 -0.032 0.000 1.091 183 I CA 1.409 62.714 61.300 0.007 0.000 1.368 183 I CB -0.648 37.410 38.000 0.097 0.000 1.058 183 I HN 0.214 nan 8.210 nan 0.000 0.410 184 T N 1.082 115.622 114.554 -0.023 0.000 2.635 184 T HA -0.257 4.080 4.350 -0.020 0.000 0.267 184 T C 2.018 176.698 174.700 -0.033 0.000 1.040 184 T CA 1.860 63.942 62.100 -0.030 0.000 1.156 184 T CB -0.414 68.442 68.868 -0.020 0.000 0.863 184 T HN 0.508 nan 8.240 nan 0.000 0.430 185 A N 0.643 123.442 122.820 -0.035 0.000 1.969 185 A HA -0.023 4.285 4.320 -0.020 0.000 0.218 185 A C 2.544 180.106 177.584 -0.037 0.000 1.169 185 A CA 1.919 53.940 52.037 -0.028 0.000 0.635 185 A CB -0.858 18.128 19.000 -0.025 0.000 0.810 185 A HN 0.456 nan 8.150 nan 0.000 0.445 186 S N -0.234 115.425 115.700 -0.069 0.000 2.345 186 S HA -0.114 4.344 4.470 -0.020 0.000 0.220 186 S C 1.940 176.511 174.600 -0.048 0.000 1.031 186 S CA 1.405 59.561 58.200 -0.073 0.000 0.996 186 S CB -0.468 62.671 63.200 -0.102 0.000 0.882 186 S HN 0.490 nan 8.310 nan 0.000 0.445 187 I N 1.281 121.818 120.570 -0.056 0.000 2.179 187 I HA -0.179 3.979 4.170 -0.020 0.000 0.242 187 I C 2.146 178.311 176.117 0.079 0.000 1.088 187 I CA 1.286 62.578 61.300 -0.012 0.000 1.357 187 I CB -0.342 37.576 38.000 -0.137 0.000 1.051 187 I HN 0.327 nan 8.210 nan 0.000 0.409 188 L N 0.283 121.529 121.223 0.038 0.000 2.291 188 L HA -0.117 4.211 4.340 -0.020 0.000 0.214 188 L C 2.810 179.703 176.870 0.038 0.000 1.120 188 L CA 0.734 55.606 54.840 0.054 0.000 0.799 188 L CB -0.759 41.317 42.059 0.029 0.000 0.925 188 L HN 0.222 nan 8.230 nan 0.000 0.446 189 A N 0.474 123.308 122.820 0.024 0.000 1.873 189 A HA -0.223 4.085 4.320 -0.020 0.000 0.218 189 A C 2.398 179.992 177.584 0.016 0.000 1.193 189 A CA 1.655 53.705 52.037 0.022 0.000 0.629 189 A CB -0.326 18.687 19.000 0.021 0.000 0.826 189 A HN 0.217 nan 8.150 nan 0.000 0.447 190 K N -0.340 120.062 120.400 0.003 0.000 2.026 190 K HA -0.117 4.191 4.320 -0.020 0.000 0.208 190 K C 2.011 178.596 176.600 -0.024 0.000 1.048 190 K CA 1.323 57.598 56.287 -0.019 0.000 0.929 190 K CB -0.321 32.148 32.500 -0.051 0.000 0.713 190 K HN 0.305 nan 8.250 nan 0.000 0.439 191 K N 1.130 121.512 120.400 -0.030 0.000 2.025 191 K HA -0.024 4.283 4.320 -0.020 0.000 0.207 191 K C 2.236 178.852 176.600 0.025 0.000 1.049 191 K CA 0.899 57.172 56.287 -0.023 0.000 0.933 191 K CB -0.552 31.939 32.500 -0.014 0.000 0.714 191 K HN 0.160 nan 8.250 nan 0.000 0.438 192 L N 0.801 122.044 121.223 0.034 0.000 2.549 192 L HA -0.105 4.222 4.340 -0.020 0.000 0.230 192 L C 2.193 179.093 176.870 0.050 0.000 1.162 192 L CA 0.570 55.437 54.840 0.044 0.000 0.834 192 L CB -0.498 41.583 42.059 0.038 0.000 0.947 192 L HN 0.072 nan 8.230 nan 0.000 0.452 193 A N -0.135 122.711 122.820 0.044 0.000 2.016 193 A HA -0.099 4.209 4.320 -0.020 0.000 0.217 193 A C 2.019 179.650 177.584 0.077 0.000 1.162 193 A CA 0.626 52.689 52.037 0.043 0.000 0.662 193 A CB -0.173 18.841 19.000 0.025 0.000 0.812 193 A HN 0.428 nan 8.150 nan 0.000 0.450 194 E N -0.541 119.728 120.200 0.115 0.000 2.515 194 E HA 0.158 4.495 4.350 -0.020 0.000 0.201 194 E C 0.928 177.728 176.600 0.333 0.000 1.071 194 E CA 0.195 56.731 56.400 0.226 0.000 0.880 194 E CB -0.306 29.518 29.700 0.207 0.000 0.828 194 E HN 0.694 nan 8.360 nan 0.000 0.540 195 G N 1.830 110.756 108.800 0.210 0.000 2.314 195 G HA2 -0.294 3.654 3.960 -0.020 0.000 0.292 195 G HA3 -0.294 3.654 3.960 -0.020 0.000 0.292 195 G C 0.108 175.146 174.900 0.230 0.000 1.059 195 G CA -0.022 45.213 45.100 0.225 0.000 0.982 195 G HN 0.140 nan 8.290 nan 0.000 0.505 196 L N -0.919 120.387 121.223 0.138 0.000 2.476 196 L HA 0.386 4.714 4.340 -0.020 0.000 0.255 196 L C 1.239 178.141 176.870 0.053 0.000 1.218 196 L CA -0.439 54.446 54.840 0.076 0.000 0.819 196 L CB 0.351 42.441 42.059 0.052 0.000 1.119 196 L HN 0.064 nan 8.230 nan 0.000 0.485 197 D N -0.562 119.852 120.400 0.025 0.000 2.514 197 D HA 0.297 4.925 4.640 -0.020 0.000 0.249 197 D C -0.005 176.304 176.300 0.015 0.000 1.036 197 D CA 0.491 54.502 54.000 0.020 0.000 0.911 197 D CB 0.936 41.742 40.800 0.009 0.000 1.145 197 D HN 0.527 nan 8.370 nan 0.000 0.495 198 A N 0.139 122.965 122.820 0.009 0.000 2.587 198 A HA 0.696 5.003 4.320 -0.020 0.000 0.293 198 A C -1.829 175.759 177.584 0.007 0.000 1.087 198 A CA -0.435 51.606 52.037 0.007 0.000 0.692 198 A CB 1.860 20.861 19.000 0.001 0.000 1.291 198 A HN 0.047 nan 8.150 nan 0.000 0.407 199 L N 0.210 121.438 121.223 0.009 0.000 2.479 199 L HA 0.880 5.208 4.340 -0.020 0.000 0.255 199 L C -1.724 175.151 176.870 0.008 0.000 1.026 199 L CA -0.621 54.227 54.840 0.013 0.000 0.842 199 L CB 2.131 44.206 42.059 0.026 0.000 1.444 199 L HN 1.167 nan 8.230 nan 0.000 0.409 200 V N 4.118 124.039 119.914 0.012 0.000 2.610 200 V HA 0.547 4.654 4.120 -0.020 0.000 0.298 200 V C -1.134 174.964 176.094 0.007 0.000 1.067 200 V CA -0.466 61.836 62.300 0.002 0.000 0.894 200 V CB 1.851 33.669 31.823 -0.008 0.000 1.015 200 V HN 0.756 nan 8.190 nan 0.000 0.432 201 M N 4.685 124.279 119.600 -0.011 0.000 2.188 201 M HA 0.413 4.881 4.480 -0.020 0.000 0.357 201 M C -0.490 175.782 176.300 -0.048 0.000 1.204 201 M CA -0.072 55.204 55.300 -0.039 0.000 1.095 201 M CB 1.095 33.651 32.600 -0.073 0.000 1.604 201 M HN 0.762 nan 8.290 nan 0.000 0.464 202 D N 4.217 124.583 120.400 -0.057 0.000 2.485 202 D HA 0.294 4.922 4.640 -0.020 0.000 0.221 202 D C -1.060 175.198 176.300 -0.070 0.000 1.112 202 D CA -0.321 53.650 54.000 -0.047 0.000 0.911 202 D CB 0.428 41.208 40.800 -0.034 0.000 1.019 202 D HN 0.242 nan 8.370 nan 0.000 0.516 203 V N 5.314 125.186 119.914 -0.070 0.000 2.389 203 V HA 0.179 4.287 4.120 -0.020 0.000 0.264 203 V C 0.804 176.860 176.094 -0.063 0.000 1.049 203 V CA -0.730 61.523 62.300 -0.079 0.000 0.932 203 V CB 0.629 32.396 31.823 -0.092 0.000 1.011 203 V HN 0.264 nan 8.190 nan 0.000 0.475 204 K N 3.870 124.247 120.400 -0.039 0.000 2.258 204 K HA 0.497 4.805 4.320 -0.020 0.000 0.264 204 K C -0.184 176.382 176.600 -0.058 0.000 1.007 204 K CA -0.170 56.102 56.287 -0.024 0.000 0.941 204 K CB 1.794 34.301 32.500 0.011 0.000 0.966 204 K HN 0.637 nan 8.250 nan 0.000 0.480 205 V N -2.702 117.159 119.914 -0.088 0.000 2.789 205 V HA 0.921 5.029 4.120 -0.020 0.000 0.311 205 V C 0.131 176.187 176.094 -0.063 0.000 1.073 205 V CA 0.013 62.232 62.300 -0.135 0.000 0.921 205 V CB 1.232 32.861 31.823 -0.323 0.000 1.009 205 V HN 1.018 nan 8.190 nan 0.000 0.426 206 G N 2.971 111.757 108.800 -0.023 0.000 2.373 206 G HA2 0.140 4.088 3.960 -0.020 0.000 0.634 206 G HA3 0.140 4.088 3.960 -0.020 0.000 0.634 206 G C 0.608 175.520 174.900 0.020 0.000 1.267 206 G CA 0.309 45.418 45.100 0.015 0.000 1.008 206 G HN 2.195 nan 8.290 nan 0.000 0.497 207 S N -0.941 114.776 115.700 0.028 0.000 2.365 207 S HA 0.024 4.482 4.470 -0.020 0.000 0.225 207 S C 2.339 176.956 174.600 0.028 0.000 1.039 207 S CA 2.416 60.630 58.200 0.023 0.000 1.033 207 S CB -0.673 62.542 63.200 0.026 0.000 0.887 207 S HN 2.256 nan 8.310 nan 0.000 0.447 208 G N 1.142 109.967 108.800 0.041 0.000 3.262 208 G HA2 0.539 4.486 3.960 -0.020 0.000 0.228 208 G HA3 0.539 4.486 3.960 -0.020 0.000 0.228 208 G C 0.259 175.199 174.900 0.067 0.000 1.197 208 G CA 0.096 45.229 45.100 0.055 0.000 0.819 208 G HN 0.846 nan 8.290 nan 0.000 0.531 209 A N -0.340 122.510 122.820 0.051 0.000 2.322 209 A HA 0.579 4.887 4.320 -0.020 0.000 0.269 209 A C 0.764 178.412 177.584 0.107 0.000 1.094 209 A CA -0.614 51.461 52.037 0.063 0.000 0.807 209 A CB 0.682 19.692 19.000 0.017 0.000 1.047 209 A HN 0.223 nan 8.150 nan 0.000 0.487 210 F N 1.918 121.855 119.950 -0.022 0.000 2.039 210 F HA 0.016 4.477 4.527 -0.111 0.000 0.294 210 F C 1.105 176.893 175.800 -0.021 0.000 1.130 210 F CA 1.147 59.139 58.000 -0.013 0.000 1.189 210 F CB -0.140 38.841 39.000 -0.031 0.000 0.983 210 F HN 0.360 nan 8.300 nan 0.000 0.471 211 M N 2.113 121.648 119.600 -0.110 0.000 2.243 211 M HA 0.105 4.572 4.480 -0.020 0.000 0.341 211 M C -1.113 175.100 176.300 -0.145 0.000 1.130 211 M CA -2.150 53.020 55.300 -0.217 0.000 1.162 211 M CB -0.443 32.101 32.600 -0.093 0.000 1.497 211 M HN 0.043 nan 8.290 nan 0.000 0.456 212 P HA -0.068 nan 4.420 nan 0.000 0.217 212 P C 0.156 177.427 177.300 -0.048 0.000 1.150 212 P CA 1.227 64.272 63.100 -0.091 0.000 0.832 212 P CB 0.033 31.678 31.700 -0.092 0.000 0.787 213 T N -5.278 109.252 114.554 -0.040 0.000 2.907 213 T HA 0.269 4.606 4.350 -0.020 0.000 0.292 213 T C 0.517 175.227 174.700 0.015 0.000 1.043 213 T CA -0.745 61.356 62.100 0.003 0.000 1.003 213 T CB 1.282 70.156 68.868 0.011 0.000 1.084 213 T HN -0.121 nan 8.240 nan 0.000 0.483 214 Y N 1.580 121.835 120.300 -0.074 0.000 2.151 214 Y HA -0.160 4.390 4.550 -0.000 0.000 0.284 214 Y C 2.120 177.978 175.900 -0.070 0.000 1.166 214 Y CA 2.031 60.072 58.100 -0.098 0.000 1.163 214 Y CB -0.248 38.152 38.460 -0.099 0.000 0.974 214 Y HN 0.785 nan 8.280 nan 0.000 0.511 215 E N 0.147 120.411 120.200 0.107 0.000 2.204 215 E HA -0.143 4.195 4.350 -0.020 0.000 0.195 215 E C 2.012 178.576 176.600 -0.060 0.000 0.990 215 E CA 1.295 57.715 56.400 0.034 0.000 0.821 215 E CB -0.257 29.482 29.700 0.066 0.000 0.750 215 E HN 0.533 nan 8.360 nan 0.000 0.477 216 L N -0.314 120.868 121.223 -0.068 0.000 2.307 216 L HA 0.026 4.354 4.340 -0.020 0.000 0.211 216 L C 1.950 178.758 176.870 -0.103 0.000 1.099 216 L CA 0.426 55.219 54.840 -0.077 0.000 0.816 216 L CB 0.024 42.042 42.059 -0.068 0.000 0.952 216 L HN 0.077 nan 8.230 nan 0.000 0.455 217 S N -0.299 115.309 115.700 -0.155 0.000 2.368 217 S HA -0.198 4.260 4.470 -0.020 0.000 0.224 217 S C 1.803 176.275 174.600 -0.213 0.000 1.029 217 S CA 1.124 59.221 58.200 -0.170 0.000 0.988 217 S CB -0.035 63.022 63.200 -0.238 0.000 0.838 217 S HN 0.381 nan 8.310 nan 0.000 0.462 218 E N 1.155 121.166 120.200 -0.315 0.000 2.072 218 E HA -0.112 4.226 4.350 -0.020 0.000 0.191 218 E C 2.186 178.701 176.600 -0.141 0.000 0.985 218 E CA 0.867 57.103 56.400 -0.273 0.000 0.801 218 E CB -0.204 29.299 29.700 -0.329 0.000 0.750 218 E HN 0.464 nan 8.360 nan 0.000 0.452 219 A N 1.121 123.875 122.820 -0.111 0.000 1.883 219 A HA -0.210 4.098 4.320 -0.020 0.000 0.217 219 A C 2.144 179.694 177.584 -0.056 0.000 1.186 219 A CA 1.490 53.486 52.037 -0.068 0.000 0.624 219 A CB -0.759 18.207 19.000 -0.058 0.000 0.822 219 A HN 0.375 nan 8.150 nan 0.000 0.444 220 L N -0.316 120.875 121.223 -0.053 0.000 2.046 220 L HA -0.048 4.280 4.340 -0.020 0.000 0.208 220 L C 2.661 179.502 176.870 -0.048 0.000 1.077 220 L CA 2.179 57.000 54.840 -0.032 0.000 0.747 220 L CB -0.791 41.270 42.059 0.004 0.000 0.896 220 L HN 0.355 nan 8.230 nan 0.000 0.432 221 A N -0.814 121.964 122.820 -0.069 0.000 1.908 221 A HA -0.259 4.049 4.320 -0.020 0.000 0.218 221 A C 2.224 179.777 177.584 -0.052 0.000 1.181 221 A CA 1.936 53.931 52.037 -0.070 0.000 0.627 221 A CB -0.677 18.268 19.000 -0.090 0.000 0.818 221 A HN 0.551 nan 8.150 nan 0.000 0.445 222 E N -0.498 119.673 120.200 -0.049 0.000 2.150 222 E HA 0.011 4.349 4.350 -0.020 0.000 0.193 222 E C 2.191 178.774 176.600 -0.027 0.000 0.985 222 E CA 1.024 57.404 56.400 -0.034 0.000 0.814 222 E CB -0.246 29.435 29.700 -0.032 0.000 0.752 222 E HN 0.607 nan 8.360 nan 0.000 0.466 223 A N 0.516 123.319 122.820 -0.029 0.000 1.873 223 A HA -0.137 4.170 4.320 -0.020 0.000 0.215 223 A C 2.146 179.717 177.584 -0.021 0.000 1.186 223 A CA 0.986 53.009 52.037 -0.023 0.000 0.616 223 A CB -0.530 18.457 19.000 -0.023 0.000 0.823 223 A HN 0.190 nan 8.150 nan 0.000 0.442 224 I N -0.188 120.365 120.570 -0.029 0.000 2.163 224 I HA -0.235 3.923 4.170 -0.020 0.000 0.243 224 I C 2.317 178.424 176.117 -0.018 0.000 1.085 224 I CA 1.269 62.552 61.300 -0.028 0.000 1.347 224 I CB -0.412 37.560 38.000 -0.046 0.000 1.044 224 I HN 0.146 nan 8.210 nan 0.000 0.408 225 V N 1.130 121.033 119.914 -0.019 0.000 2.407 225 V HA -0.223 3.885 4.120 -0.020 0.000 0.248 225 V C 2.554 178.644 176.094 -0.007 0.000 1.055 225 V CA 2.138 64.431 62.300 -0.012 0.000 1.049 225 V CB -1.462 30.353 31.823 -0.013 0.000 0.662 225 V HN 0.587 nan 8.190 nan 0.000 0.455 226 G N 0.199 108.994 108.800 -0.008 0.000 2.453 226 G HA2 -0.227 3.721 3.960 -0.020 0.000 0.215 226 G HA3 -0.227 3.721 3.960 -0.020 0.000 0.215 226 G C 1.807 176.707 174.900 0.000 0.000 1.201 226 G CA 1.401 46.498 45.100 -0.004 0.000 0.784 226 G HN 0.545 nan 8.290 nan 0.000 0.545 227 V N 0.157 120.071 119.914 0.000 0.000 2.548 227 V HA 0.189 4.297 4.120 -0.020 0.000 0.249 227 V C 2.834 178.933 176.094 0.009 0.000 1.055 227 V CA 2.021 64.324 62.300 0.005 0.000 1.065 227 V CB -0.590 31.236 31.823 0.005 0.000 0.681 227 V HN 0.442 nan 8.190 nan 0.000 0.462 228 A N 0.893 123.718 122.820 0.007 0.000 1.841 228 A HA -0.176 4.132 4.320 -0.020 0.000 0.214 228 A C 2.132 179.724 177.584 0.013 0.000 1.195 228 A CA 1.918 53.962 52.037 0.012 0.000 0.611 228 A CB -1.021 17.986 19.000 0.011 0.000 0.835 228 A HN 0.604 nan 8.150 nan 0.000 0.443 229 N N 0.030 118.735 118.700 0.009 0.000 2.272 229 N HA -0.125 4.603 4.740 -0.020 0.000 0.185 229 N C 1.728 177.244 175.510 0.010 0.000 1.014 229 N CA 1.295 54.350 53.050 0.009 0.000 0.870 229 N CB -0.422 38.068 38.487 0.006 0.000 0.975 229 N HN 0.523 nan 8.380 nan 0.000 0.433 230 G N 0.148 108.954 108.800 0.010 0.000 2.421 230 G HA2 -0.042 3.906 3.960 -0.020 0.000 0.217 230 G HA3 -0.042 3.906 3.960 -0.020 0.000 0.217 230 G C 1.359 176.267 174.900 0.014 0.000 1.143 230 G CA 0.716 45.823 45.100 0.011 0.000 0.784 230 G HN 0.372 nan 8.290 nan 0.000 0.541 231 A N -0.430 122.400 122.820 0.016 0.000 2.238 231 A HA 0.486 4.793 4.320 -0.020 0.000 0.208 231 A C 1.940 179.537 177.584 0.021 0.000 1.177 231 A CA 1.271 53.320 52.037 0.020 0.000 0.804 231 A CB -0.408 18.605 19.000 0.023 0.000 0.823 231 A HN 1.508 nan 8.150 nan 0.000 0.482 232 G N -2.061 106.751 108.800 0.019 0.000 2.213 232 G HA2 -0.193 3.755 3.960 -0.020 0.000 0.226 232 G HA3 -0.193 3.755 3.960 -0.020 0.000 0.226 232 G C 0.129 175.041 174.900 0.021 0.000 0.992 232 G CA 0.020 45.132 45.100 0.020 0.000 0.632 232 G HN 0.781 nan 8.290 nan 0.000 0.511 233 V N 1.653 121.580 119.914 0.021 0.000 2.348 233 V HA 0.484 4.592 4.120 -0.020 0.000 0.270 233 V C 1.076 177.179 176.094 0.015 0.000 1.037 233 V CA -0.632 61.681 62.300 0.021 0.000 0.872 233 V CB 1.216 33.055 31.823 0.026 0.000 1.002 233 V HN 0.450 nan 8.190 nan 0.000 0.464 234 R N 3.896 124.404 120.500 0.013 0.000 2.723 234 R HA 0.085 4.413 4.340 -0.020 0.000 0.358 234 R C -0.026 176.279 176.300 0.007 0.000 0.966 234 R CA 0.629 56.734 56.100 0.009 0.000 1.022 234 R CB -0.396 29.908 30.300 0.007 0.000 0.945 234 R HN 0.825 nan 8.270 nan 0.000 0.420 235 T N 3.196 117.753 114.554 0.006 0.000 2.885 235 T HA 0.550 4.888 4.350 -0.020 0.000 0.285 235 T C -0.431 174.268 174.700 -0.001 0.000 1.019 235 T CA -0.622 61.480 62.100 0.003 0.000 1.010 235 T CB 1.792 70.663 68.868 0.005 0.000 1.022 235 T HN 0.673 nan 8.240 nan 0.000 0.466 236 T N -1.161 113.390 114.554 -0.004 0.000 2.841 236 T HA 0.886 5.224 4.350 -0.020 0.000 0.296 236 T C -1.173 173.519 174.700 -0.012 0.000 1.166 236 T CA -0.977 61.119 62.100 -0.007 0.000 1.007 236 T CB 1.889 70.754 68.868 -0.005 0.000 1.253 236 T HN 0.885 nan 8.240 nan 0.000 0.511 237 A N 0.872 123.682 122.820 -0.016 0.000 2.556 237 A HA 0.859 5.167 4.320 -0.020 0.000 0.294 237 A C -1.528 176.045 177.584 -0.018 0.000 1.091 237 A CA -0.994 51.029 52.037 -0.024 0.000 0.704 237 A CB 1.401 20.378 19.000 -0.038 0.000 1.300 237 A HN 0.940 nan 8.150 nan 0.000 0.406 238 L N 0.637 121.849 121.223 -0.018 0.000 2.354 238 L HA 0.540 4.868 4.340 -0.020 0.000 0.264 238 L C -1.019 175.849 176.870 -0.003 0.000 1.008 238 L CA -0.635 54.206 54.840 0.002 0.000 0.819 238 L CB 2.073 44.139 42.059 0.012 0.000 1.339 238 L HN 0.596 nan 8.230 nan 0.000 0.420 239 L N 1.868 123.110 121.223 0.032 0.000 2.321 239 L HA 0.356 4.684 4.340 -0.020 0.000 0.272 239 L C -0.181 176.767 176.870 0.129 0.000 1.050 239 L CA -0.188 54.654 54.840 0.004 0.000 0.893 239 L CB 1.046 43.062 42.059 -0.071 0.000 1.272 239 L HN 0.612 nan 8.230 nan 0.000 0.435 240 T N 0.788 115.392 114.554 0.083 0.000 2.910 240 T HA 0.081 4.418 4.350 -0.020 0.000 0.293 240 T C 0.001 174.802 174.700 0.168 0.000 1.015 240 T CA -0.288 61.899 62.100 0.145 0.000 1.094 240 T CB 1.490 70.398 68.868 0.067 0.000 0.968 240 T HN 0.407 nan 8.240 nan 0.000 0.521 241 D N 1.571 122.145 120.400 0.290 0.000 2.345 241 D HA 0.207 4.835 4.640 -0.020 0.000 0.247 241 D C -0.243 176.144 176.300 0.145 0.000 1.108 241 D CA -0.266 53.919 54.000 0.309 0.000 0.894 241 D CB 0.791 41.816 40.800 0.374 0.000 1.203 241 D HN 0.310 nan 8.370 nan 0.000 0.430 242 M N 3.617 123.281 119.600 0.106 0.000 4.145 242 M HA 0.174 4.642 4.480 -0.020 0.000 0.493 242 M C -0.729 175.613 176.300 0.069 0.000 1.957 242 M CA -0.320 55.024 55.300 0.073 0.000 0.584 242 M CB -0.119 32.513 32.600 0.053 0.000 1.446 242 M HN 0.280 nan 8.290 nan 0.000 0.557 243 N N 0.891 119.641 118.700 0.083 0.000 2.322 243 N HA 0.134 4.862 4.740 -0.020 0.000 0.194 243 N C -0.230 175.315 175.510 0.059 0.000 1.126 243 N CA 0.255 53.348 53.050 0.071 0.000 0.845 243 N CB 0.611 39.150 38.487 0.086 0.000 0.976 243 N HN 0.689 nan 8.380 nan 0.000 0.475 244 Q N -2.109 117.727 119.800 0.059 0.000 2.804 244 Q HA 0.253 4.581 4.340 -0.020 0.000 0.302 244 Q C -1.280 174.752 176.000 0.052 0.000 0.885 244 Q CA -0.823 55.009 55.803 0.049 0.000 0.759 244 Q CB 0.960 29.726 28.738 0.047 0.000 1.465 244 Q HN -0.247 nan 8.270 nan 0.000 0.432 245 V N 2.186 122.129 119.914 0.048 0.000 2.585 245 V HA -0.046 4.061 4.120 -0.020 0.000 0.296 245 V C 1.176 177.304 176.094 0.057 0.000 1.035 245 V CA -0.067 62.266 62.300 0.055 0.000 1.084 245 V CB 0.462 32.321 31.823 0.061 0.000 0.953 245 V HN 0.758 nan 8.190 nan 0.000 0.483 246 L N 5.663 126.916 121.223 0.049 0.000 1.988 246 L HA 0.163 4.491 4.340 -0.020 0.000 0.207 246 L C 1.560 178.461 176.870 0.052 0.000 1.071 246 L CA 2.176 57.043 54.840 0.044 0.000 0.744 246 L CB -0.600 41.472 42.059 0.021 0.000 0.893 246 L HN 0.793 nan 8.230 nan 0.000 0.433 247 A N -1.556 121.291 122.820 0.044 0.000 2.249 247 A HA 0.342 4.649 4.320 -0.020 0.000 0.281 247 A C 1.162 178.807 177.584 0.101 0.000 1.127 247 A CA 0.332 52.408 52.037 0.065 0.000 0.833 247 A CB 0.143 19.161 19.000 0.030 0.000 1.140 247 A HN 0.318 nan 8.150 nan 0.000 0.502 248 S N 0.107 115.895 115.700 0.148 0.000 2.710 248 S HA 0.303 4.761 4.470 -0.020 0.000 0.224 248 S C 0.076 174.735 174.600 0.100 0.000 0.948 248 S CA 0.467 58.750 58.200 0.139 0.000 0.949 248 S CB -0.917 62.401 63.200 0.196 0.000 0.778 248 S HN 1.131 nan 8.310 nan 0.000 0.498 249 S N -0.007 115.749 115.700 0.094 0.000 2.552 249 S HA 0.786 5.244 4.470 -0.020 0.000 0.272 249 S C -1.283 173.367 174.600 0.083 0.000 1.150 249 S CA -0.922 57.334 58.200 0.093 0.000 0.849 249 S CB 1.500 64.731 63.200 0.051 0.000 1.113 249 S HN 0.261 nan 8.310 nan 0.000 0.458 250 A N 0.556 123.440 122.820 0.107 0.000 2.381 250 A HA 1.041 5.348 4.320 -0.020 0.000 0.299 250 A C 0.406 177.971 177.584 -0.032 0.000 1.049 250 A CA -0.107 51.970 52.037 0.066 0.000 0.715 250 A CB 0.942 20.035 19.000 0.154 0.000 1.222 250 A HN 2.415 nan 8.150 nan 0.000 0.428 251 G N 1.010 109.782 108.800 -0.047 0.000 2.579 251 G HA2 0.179 4.127 3.960 -0.020 0.000 0.080 251 G HA3 0.179 4.127 3.960 -0.020 0.000 0.080 251 G C -0.159 174.723 174.900 -0.029 0.000 1.040 251 G CA 0.451 45.505 45.100 -0.076 0.000 1.118 251 G HN 0.579 nan 8.290 nan 0.000 0.485 252 N N -0.904 117.790 118.700 -0.009 0.000 3.411 252 N HA 0.195 4.923 4.740 -0.020 0.000 0.236 252 N C 2.178 177.690 175.510 0.003 0.000 1.053 252 N CA 0.703 53.770 53.050 0.028 0.000 1.133 252 N CB 0.184 38.766 38.487 0.159 0.000 1.460 252 N HN 0.552 nan 8.380 nan 0.000 0.724 253 A N 1.835 124.674 122.820 0.030 0.000 1.898 253 A HA -0.062 4.245 4.320 -0.020 0.000 0.216 253 A C 2.289 179.878 177.584 0.008 0.000 1.181 253 A CA 2.116 54.175 52.037 0.038 0.000 0.620 253 A CB -0.987 18.060 19.000 0.077 0.000 0.819 253 A HN 0.227 nan 8.150 nan 0.000 0.442 254 V N -2.102 117.785 119.914 -0.046 0.000 2.594 254 V HA -0.236 3.872 4.120 -0.020 0.000 0.253 254 V C 1.822 177.888 176.094 -0.046 0.000 1.069 254 V CA 2.405 64.656 62.300 -0.082 0.000 1.082 254 V CB -0.884 30.833 31.823 -0.175 0.000 0.680 254 V HN 0.601 nan 8.190 nan 0.000 0.469 255 E N 0.368 120.544 120.200 -0.039 0.000 2.086 255 E HA -0.027 4.311 4.350 -0.020 0.000 0.190 255 E C 2.319 178.887 176.600 -0.055 0.000 0.975 255 E CA 1.173 57.548 56.400 -0.041 0.000 0.813 255 E CB -0.007 29.665 29.700 -0.045 0.000 0.768 255 E HN 0.546 nan 8.360 nan 0.000 0.457 256 V N 1.658 121.551 119.914 -0.036 0.000 2.490 256 V HA -0.244 3.863 4.120 -0.020 0.000 0.250 256 V C 2.420 178.513 176.094 -0.001 0.000 1.061 256 V CA 1.732 64.029 62.300 -0.004 0.000 1.064 256 V CB -0.497 31.352 31.823 0.042 0.000 0.670 256 V HN 0.203 nan 8.190 nan 0.000 0.461 257 R N 0.464 120.938 120.500 -0.044 0.000 2.066 257 R HA -0.223 4.105 4.340 -0.020 0.000 0.232 257 R C 2.340 178.525 176.300 -0.191 0.000 1.131 257 R CA 2.068 58.047 56.100 -0.201 0.000 0.955 257 R CB -0.244 30.003 30.300 -0.088 0.000 0.851 257 R HN 0.626 nan 8.270 nan 0.000 0.432 258 E N 0.110 120.269 120.200 -0.069 0.000 2.118 258 E HA -0.184 4.154 4.350 -0.020 0.000 0.195 258 E C 1.687 178.280 176.600 -0.012 0.000 0.992 258 E CA 1.542 57.947 56.400 0.009 0.000 0.804 258 E CB -0.152 29.569 29.700 0.035 0.000 0.741 258 E HN 0.488 nan 8.360 nan 0.000 0.458 259 A N 0.042 122.793 122.820 -0.114 0.000 2.015 259 A HA -0.073 4.235 4.320 -0.020 0.000 0.219 259 A C 2.298 179.761 177.584 -0.202 0.000 1.163 259 A CA 1.253 53.160 52.037 -0.217 0.000 0.646 259 A CB -0.248 18.551 19.000 -0.335 0.000 0.806 259 A HN 0.232 nan 8.150 nan 0.000 0.448 260 V N -0.288 119.522 119.914 -0.173 0.000 2.379 260 V HA -0.225 3.883 4.120 -0.020 0.000 0.243 260 V C 2.436 178.507 176.094 -0.039 0.000 1.035 260 V CA 1.839 64.061 62.300 -0.129 0.000 1.035 260 V CB -0.818 30.863 31.823 -0.236 0.000 0.673 260 V HN 0.614 nan 8.190 nan 0.000 0.457 261 Q N -1.045 118.732 119.800 -0.039 0.000 2.364 261 Q HA -0.180 4.147 4.340 -0.020 0.000 0.209 261 Q C 2.007 178.085 176.000 0.129 0.000 0.977 261 Q CA 1.618 57.471 55.803 0.083 0.000 0.885 261 Q CB -0.181 28.641 28.738 0.140 0.000 0.941 261 Q HN 0.690 nan 8.270 nan 0.000 0.464 262 F N 0.838 120.769 119.950 -0.032 0.000 2.094 262 F HA -0.075 4.441 4.527 -0.017 0.000 0.291 262 F C 1.758 177.539 175.800 -0.033 0.000 1.109 262 F CA 0.885 58.860 58.000 -0.041 0.000 1.221 262 F CB -0.090 38.874 39.000 -0.058 0.000 1.014 262 F HN -0.091 nan 8.300 nan 0.000 0.473 263 L N 0.056 121.435 121.223 0.261 0.000 2.189 263 L HA -0.211 4.117 4.340 -0.020 0.000 0.214 263 L C 2.010 178.914 176.870 0.056 0.000 1.097 263 L CA 1.842 56.766 54.840 0.140 0.000 0.764 263 L CB -0.984 41.108 42.059 0.056 0.000 0.900 263 L HN 0.410 nan 8.230 nan 0.000 0.436 264 T N -4.491 110.092 114.554 0.048 0.000 3.092 264 T HA 0.303 4.641 4.350 -0.020 0.000 0.258 264 T C 1.385 176.084 174.700 -0.002 0.000 1.031 264 T CA 0.280 62.404 62.100 0.041 0.000 0.925 264 T CB 0.643 69.562 68.868 0.084 0.000 1.036 264 T HN 0.406 nan 8.240 nan 0.000 0.544 265 G N 1.860 110.620 108.800 -0.067 0.000 2.180 265 G HA2 -0.372 3.576 3.960 -0.020 0.000 0.263 265 G HA3 -0.372 3.576 3.960 -0.020 0.000 0.263 265 G C 0.600 175.469 174.900 -0.051 0.000 0.989 265 G CA 0.714 45.742 45.100 -0.120 0.000 0.692 265 G HN 0.630 nan 8.290 nan 0.000 0.526 266 E N -1.464 118.751 120.200 0.025 0.000 2.204 266 E HA 0.060 4.398 4.350 -0.020 0.000 0.195 266 E C 0.459 177.151 176.600 0.154 0.000 0.990 266 E CA 0.873 57.325 56.400 0.086 0.000 0.821 266 E CB 0.023 29.800 29.700 0.128 0.000 0.750 266 E HN 0.823 nan 8.360 nan 0.000 0.477 267 Y N -1.204 119.086 120.300 -0.017 0.000 2.457 267 Y HA 0.322 4.860 4.550 -0.021 0.000 0.322 267 Y C -1.879 174.015 175.900 -0.010 0.000 1.218 267 Y CA -0.941 57.152 58.100 -0.012 0.000 1.116 267 Y CB 0.910 39.387 38.460 0.028 0.000 1.335 267 Y HN -0.249 nan 8.280 nan 0.000 0.452 268 R N 4.561 124.459 120.500 -1.002 0.000 2.500 268 R HA 0.252 4.580 4.340 -0.020 0.000 0.299 268 R C -1.096 174.747 176.300 -0.761 0.000 1.038 268 R CA -0.978 54.692 56.100 -0.718 0.000 0.903 268 R CB 1.463 31.371 30.300 -0.653 0.000 1.177 268 R HN 0.691 nan 8.270 nan 0.000 0.455 269 N N 5.118 123.543 118.700 -0.460 0.000 2.452 269 N HA 0.017 4.745 4.740 -0.020 0.000 0.266 269 N C -1.460 174.077 175.510 0.044 0.000 1.209 269 N CA -1.177 51.806 53.050 -0.111 0.000 0.929 269 N CB 1.159 39.727 38.487 0.134 0.000 1.063 269 N HN 0.316 nan 8.380 nan 0.000 0.472 270 P HA -0.147 nan 4.420 nan 0.000 0.216 270 P C 0.792 178.192 177.300 0.166 0.000 1.150 270 P CA 1.337 64.486 63.100 0.081 0.000 0.837 270 P CB 0.388 32.101 31.700 0.023 0.000 0.786 271 R N -0.795 119.780 120.500 0.126 0.000 2.075 271 R HA -0.010 4.318 4.340 -0.020 0.000 0.226 271 R C 2.516 178.885 176.300 0.114 0.000 1.114 271 R CA 0.675 56.840 56.100 0.108 0.000 0.972 271 R CB -1.115 29.236 30.300 0.084 0.000 0.869 271 R HN 0.148 nan 8.270 nan 0.000 0.437 272 L N 0.548 121.847 121.223 0.127 0.000 2.131 272 L HA -0.112 4.216 4.340 -0.020 0.000 0.210 272 L C 1.963 178.914 176.870 0.135 0.000 1.092 272 L CA 1.504 56.392 54.840 0.081 0.000 0.759 272 L CB -0.490 41.604 42.059 0.059 0.000 0.903 272 L HN 0.025 nan 8.230 nan 0.000 0.435 273 F N 0.347 120.401 119.950 0.173 0.000 2.113 273 F HA -0.202 4.315 4.527 -0.018 0.000 0.297 273 F C 2.184 178.057 175.800 0.122 0.000 1.103 273 F CA 1.922 60.076 58.000 0.257 0.000 1.248 273 F CB -0.335 38.743 39.000 0.130 0.000 0.999 273 F HN 0.173 nan 8.300 nan 0.000 0.475 274 D N 0.052 120.519 120.400 0.111 0.000 2.097 274 D HA -0.158 4.469 4.640 -0.020 0.000 0.195 274 D C 2.497 178.753 176.300 -0.075 0.000 0.989 274 D CA 1.803 55.806 54.000 0.005 0.000 0.827 274 D CB -0.515 40.332 40.800 0.078 0.000 0.966 274 D HN 0.242 nan 8.370 nan 0.000 0.456 275 V N 0.847 120.737 119.914 -0.040 0.000 2.427 275 V HA -0.189 3.919 4.120 -0.020 0.000 0.248 275 V C 2.496 178.526 176.094 -0.107 0.000 1.051 275 V CA 1.733 64.003 62.300 -0.051 0.000 1.048 275 V CB -0.834 30.975 31.823 -0.023 0.000 0.666 275 V HN 0.184 nan 8.190 nan 0.000 0.456 276 T N -0.123 114.337 114.554 -0.156 0.000 2.746 276 T HA -0.229 4.109 4.350 -0.020 0.000 0.267 276 T C 1.886 176.457 174.700 -0.215 0.000 1.039 276 T CA 2.090 64.070 62.100 -0.200 0.000 1.142 276 T CB -0.301 68.415 68.868 -0.254 0.000 0.866 276 T HN 0.316 nan 8.240 nan 0.000 0.444 277 M N 1.536 120.938 119.600 -0.329 0.000 2.200 277 M HA 0.221 4.689 4.480 -0.020 0.000 0.265 277 M C 2.310 178.509 176.300 -0.168 0.000 1.066 277 M CA 1.098 56.208 55.300 -0.316 0.000 1.127 277 M CB -0.707 31.585 32.600 -0.513 0.000 1.379 277 M HN 0.200 nan 8.290 nan 0.000 0.420 278 A N -0.229 122.511 122.820 -0.133 0.000 1.933 278 A HA -0.113 4.195 4.320 -0.020 0.000 0.218 278 A C 2.140 179.689 177.584 -0.059 0.000 1.175 278 A CA 1.657 53.651 52.037 -0.072 0.000 0.628 278 A CB -1.015 17.958 19.000 -0.045 0.000 0.814 278 A HN 0.558 nan 8.150 nan 0.000 0.444 279 L N -1.102 120.079 121.223 -0.070 0.000 2.131 279 L HA -0.165 4.162 4.340 -0.020 0.000 0.206 279 L C 2.595 179.430 176.870 -0.057 0.000 1.087 279 L CA 0.935 55.740 54.840 -0.057 0.000 0.767 279 L CB -0.488 41.533 42.059 -0.063 0.000 0.917 279 L HN 0.475 nan 8.230 nan 0.000 0.441 280 C N -1.190 118.066 119.300 -0.073 0.000 2.440 280 C HA -0.084 4.364 4.460 -0.020 0.000 0.278 280 C C 2.782 177.741 174.990 -0.052 0.000 1.295 280 C CA 0.114 59.093 59.018 -0.065 0.000 1.738 280 C CB -0.510 27.185 27.740 -0.074 0.000 1.987 280 C HN 0.324 nan 8.230 nan 0.000 0.492 281 V N 1.384 121.267 119.914 -0.052 0.000 2.332 281 V HA -0.221 3.887 4.120 -0.020 0.000 0.248 281 V C 2.594 178.671 176.094 -0.029 0.000 1.055 281 V CA 1.942 64.219 62.300 -0.038 0.000 1.038 281 V CB -0.669 31.133 31.823 -0.035 0.000 0.651 281 V HN 0.523 nan 8.190 nan 0.000 0.450 282 E N -0.260 119.923 120.200 -0.028 0.000 2.051 282 E HA -0.214 4.123 4.350 -0.020 0.000 0.192 282 E C 2.191 178.779 176.600 -0.020 0.000 0.991 282 E CA 1.587 57.975 56.400 -0.021 0.000 0.799 282 E CB -0.386 29.303 29.700 -0.019 0.000 0.748 282 E HN 0.578 nan 8.360 nan 0.000 0.449 283 M N 0.323 119.908 119.600 -0.026 0.000 2.117 283 M HA -0.144 4.324 4.480 -0.020 0.000 0.262 283 M C 2.421 178.706 176.300 -0.025 0.000 1.065 283 M CA 1.224 56.508 55.300 -0.026 0.000 1.114 283 M CB -0.295 32.284 32.600 -0.034 0.000 1.361 283 M HN 0.043 nan 8.290 nan 0.000 0.408 284 L N -0.173 121.033 121.223 -0.028 0.000 2.017 284 L HA -0.207 4.121 4.340 -0.020 0.000 0.208 284 L C 2.399 179.259 176.870 -0.017 0.000 1.073 284 L CA 1.346 56.171 54.840 -0.025 0.000 0.745 284 L CB -0.712 41.331 42.059 -0.026 0.000 0.894 284 L HN 0.322 nan 8.230 nan 0.000 0.432 285 I N -0.572 119.989 120.570 -0.015 0.000 2.142 285 I HA -0.281 3.877 4.170 -0.020 0.000 0.240 285 I C 2.675 178.789 176.117 -0.006 0.000 1.078 285 I CA 1.336 62.631 61.300 -0.009 0.000 1.343 285 I CB -0.346 37.650 38.000 -0.008 0.000 1.046 285 I HN 0.181 nan 8.210 nan 0.000 0.405 286 S N 0.777 116.473 115.700 -0.007 0.000 2.382 286 S HA -0.125 4.333 4.470 -0.020 0.000 0.228 286 S C 2.022 176.621 174.600 -0.002 0.000 1.027 286 S CA 1.408 59.605 58.200 -0.004 0.000 0.991 286 S CB -0.643 62.554 63.200 -0.004 0.000 0.823 286 S HN 0.658 nan 8.310 nan 0.000 0.469 287 G N 0.472 109.268 108.800 -0.006 0.000 2.598 287 G HA2 -0.038 3.910 3.960 -0.020 0.000 0.215 287 G HA3 -0.038 3.910 3.960 -0.020 0.000 0.215 287 G C 0.418 175.318 174.900 0.001 0.000 1.131 287 G CA 0.409 45.507 45.100 -0.003 0.000 0.785 287 G HN 0.293 nan 8.290 nan 0.000 0.539 288 K N -1.524 118.876 120.400 -0.001 0.000 3.470 288 K HA -0.144 4.164 4.320 -0.020 0.000 0.305 288 K C 1.318 177.917 176.600 -0.001 0.000 1.363 288 K CA 0.774 57.061 56.287 0.001 0.000 0.927 288 K CB -2.140 30.363 32.500 0.006 0.000 1.355 288 K HN 0.472 nan 8.250 nan 0.000 0.466 289 L N -0.129 121.090 121.223 -0.006 0.000 2.610 289 L HA 0.172 4.500 4.340 -0.020 0.000 0.232 289 L C 0.864 177.729 176.870 -0.010 0.000 1.149 289 L CA 0.718 55.551 54.840 -0.010 0.000 0.872 289 L CB 0.000 42.047 42.059 -0.020 0.000 0.992 289 L HN 0.312 nan 8.230 nan 0.000 0.447 290 A N -1.256 121.560 122.820 -0.008 0.000 2.589 290 A HA 0.541 4.849 4.320 -0.020 0.000 0.296 290 A C -0.091 177.491 177.584 -0.004 0.000 1.062 290 A CA -0.620 51.413 52.037 -0.006 0.000 0.686 290 A CB 1.352 20.347 19.000 -0.009 0.000 1.282 290 A HN -0.121 nan 8.150 nan 0.000 0.404 291 K N 0.784 121.182 120.400 -0.002 0.000 2.262 291 K HA 0.158 4.465 4.320 -0.020 0.000 0.200 291 K C 0.140 176.740 176.600 -0.001 0.000 1.049 291 K CA 1.664 57.951 56.287 -0.001 0.000 0.979 291 K CB 0.295 32.795 32.500 0.000 0.000 0.773 291 K HN 0.865 nan 8.250 nan 0.000 0.474 292 D N -2.151 118.247 120.400 -0.002 0.000 2.615 292 D HA -0.012 4.616 4.640 -0.020 0.000 0.267 292 D C 0.041 176.339 176.300 -0.003 0.000 1.236 292 D CA -0.512 53.487 54.000 -0.002 0.000 0.839 292 D CB 0.842 41.642 40.800 -0.000 0.000 1.380 292 D HN -0.108 nan 8.370 nan 0.000 0.433 293 D N 0.592 120.991 120.400 -0.003 0.000 2.116 293 D HA -0.260 4.368 4.640 -0.020 0.000 0.193 293 D C 1.765 178.063 176.300 -0.002 0.000 0.998 293 D CA 2.068 56.066 54.000 -0.004 0.000 0.836 293 D CB -0.046 40.753 40.800 -0.002 0.000 0.951 293 D HN 0.470 nan 8.370 nan 0.000 0.449 294 A N 0.957 123.777 122.820 0.001 0.000 1.883 294 A HA -0.237 4.070 4.320 -0.020 0.000 0.217 294 A C 2.211 179.796 177.584 0.002 0.000 1.186 294 A CA 2.078 54.116 52.037 0.003 0.000 0.624 294 A CB -0.832 18.170 19.000 0.003 0.000 0.822 294 A HN 0.513 nan 8.150 nan 0.000 0.444 295 E N -0.228 119.972 120.200 -0.000 0.000 2.058 295 E HA -0.148 4.190 4.350 -0.020 0.000 0.194 295 E C 2.168 178.766 176.600 -0.004 0.000 0.997 295 E CA 1.240 57.639 56.400 -0.001 0.000 0.801 295 E CB -0.304 29.395 29.700 -0.002 0.000 0.746 295 E HN 0.528 nan 8.360 nan 0.000 0.450 296 A N 1.429 124.245 122.820 -0.006 0.000 1.858 296 A HA -0.198 4.110 4.320 -0.020 0.000 0.216 296 A C 2.187 179.765 177.584 -0.011 0.000 1.190 296 A CA 1.743 53.773 52.037 -0.011 0.000 0.617 296 A CB -0.605 18.386 19.000 -0.015 0.000 0.827 296 A HN 0.232 nan 8.150 nan 0.000 0.443 297 R N -0.350 120.145 120.500 -0.007 0.000 2.127 297 R HA -0.117 4.210 4.340 -0.020 0.000 0.238 297 R C 2.377 178.684 176.300 0.012 0.000 1.134 297 R CA 1.119 57.218 56.100 -0.001 0.000 0.975 297 R CB -0.520 29.785 30.300 0.008 0.000 0.865 297 R HN 0.543 nan 8.270 nan 0.000 0.447 298 A N 1.912 124.737 122.820 0.008 0.000 1.841 298 A HA -0.174 4.134 4.320 -0.020 0.000 0.214 298 A C 1.942 179.531 177.584 0.008 0.000 1.195 298 A CA 1.303 53.346 52.037 0.010 0.000 0.611 298 A CB -0.293 18.710 19.000 0.006 0.000 0.835 298 A HN 0.183 nan 8.150 nan 0.000 0.443 299 K N -0.309 120.091 120.400 0.001 0.000 2.074 299 K HA -0.125 4.183 4.320 -0.020 0.000 0.209 299 K C 1.922 178.522 176.600 -0.001 0.000 1.048 299 K CA 1.538 57.823 56.287 -0.003 0.000 0.926 299 K CB -0.486 32.008 32.500 -0.010 0.000 0.713 299 K HN 0.459 nan 8.250 nan 0.000 0.444 300 L N 0.724 121.946 121.223 -0.002 0.000 2.027 300 L HA -0.208 4.120 4.340 -0.020 0.000 0.206 300 L C 2.746 179.631 176.870 0.025 0.000 1.074 300 L CA 1.091 55.932 54.840 0.001 0.000 0.745 300 L CB -0.354 41.695 42.059 -0.017 0.000 0.898 300 L HN 0.178 nan 8.230 nan 0.000 0.433 301 Q N 0.270 120.094 119.800 0.040 0.000 2.226 301 Q HA -0.153 4.175 4.340 -0.020 0.000 0.204 301 Q C 2.005 178.026 176.000 0.034 0.000 0.975 301 Q CA 1.774 57.617 55.803 0.066 0.000 0.866 301 Q CB -0.124 28.658 28.738 0.074 0.000 0.915 301 Q HN 0.446 nan 8.270 nan 0.000 0.440 302 A N -0.650 122.181 122.820 0.019 0.000 1.832 302 A HA -0.105 4.203 4.320 -0.020 0.000 0.214 302 A C 2.240 179.830 177.584 0.010 0.000 1.200 302 A CA 1.516 53.559 52.037 0.010 0.000 0.610 302 A CB -1.056 17.947 19.000 0.005 0.000 0.842 302 A HN 0.240 nan 8.150 nan 0.000 0.444 303 V N -0.366 119.554 119.914 0.011 0.000 2.546 303 V HA -0.227 3.881 4.120 -0.020 0.000 0.254 303 V C 2.477 178.584 176.094 0.022 0.000 1.076 303 V CA 2.001 64.309 62.300 0.012 0.000 1.087 303 V CB -0.591 31.236 31.823 0.006 0.000 0.674 303 V HN 0.523 nan 8.190 nan 0.000 0.470 304 L N -0.567 120.673 121.223 0.028 0.000 2.240 304 L HA -0.021 4.307 4.340 -0.020 0.000 0.211 304 L C 1.806 178.677 176.870 0.003 0.000 1.106 304 L CA 1.803 56.662 54.840 0.030 0.000 0.793 304 L CB -0.425 41.668 42.059 0.057 0.000 0.927 304 L HN 0.295 nan 8.230 nan 0.000 0.446 305 D N -1.292 119.108 120.400 -0.000 0.000 2.338 305 D HA -0.011 4.617 4.640 -0.020 0.000 0.208 305 D C 1.247 177.544 176.300 -0.004 0.000 0.997 305 D CA 0.492 54.484 54.000 -0.014 0.000 0.880 305 D CB -0.091 40.698 40.800 -0.020 0.000 0.980 305 D HN 0.439 nan 8.370 nan 0.000 0.509 306 N N 0.181 118.884 118.700 0.004 0.000 2.370 306 N HA 0.043 4.771 4.740 -0.020 0.000 0.198 306 N C 1.430 176.949 175.510 0.016 0.000 1.156 306 N CA 0.848 53.903 53.050 0.008 0.000 0.839 306 N CB 0.271 38.763 38.487 0.007 0.000 0.989 306 N HN 0.118 nan 8.380 nan 0.000 0.468 307 G N 1.066 109.879 108.800 0.022 0.000 2.220 307 G HA2 -0.452 3.496 3.960 -0.020 0.000 0.269 307 G HA3 -0.452 3.496 3.960 -0.020 0.000 0.269 307 G C 1.031 175.958 174.900 0.044 0.000 0.977 307 G CA 0.838 45.960 45.100 0.036 0.000 0.634 307 G HN 0.533 nan 8.290 nan 0.000 0.539 308 K N 1.321 121.741 120.400 0.033 0.000 2.152 308 K HA 0.274 4.582 4.320 -0.020 0.000 0.206 308 K C 2.699 179.325 176.600 0.043 0.000 1.048 308 K CA 2.496 58.802 56.287 0.032 0.000 0.933 308 K CB -0.735 31.775 32.500 0.016 0.000 0.721 308 K HN 0.902 nan 8.250 nan 0.000 0.447 309 A N 0.522 123.371 122.820 0.048 0.000 1.841 309 A HA 0.028 4.336 4.320 -0.020 0.000 0.214 309 A C 2.400 180.046 177.584 0.103 0.000 1.195 309 A CA 1.886 53.959 52.037 0.060 0.000 0.611 309 A CB -1.228 17.806 19.000 0.057 0.000 0.835 309 A HN 0.387 nan 8.150 nan 0.000 0.443 310 A N -0.484 122.405 122.820 0.115 0.000 2.024 310 A HA -0.202 4.106 4.320 -0.020 0.000 0.220 310 A C 2.000 179.707 177.584 0.205 0.000 1.164 310 A CA 1.842 53.988 52.037 0.181 0.000 0.643 310 A CB -0.539 18.554 19.000 0.154 0.000 0.806 310 A HN 0.706 nan 8.150 nan 0.000 0.451 311 E N 0.004 120.284 120.200 0.133 0.000 2.051 311 E HA -0.138 4.200 4.350 -0.020 0.000 0.192 311 E C 1.856 178.521 176.600 0.108 0.000 0.991 311 E CA 1.603 58.067 56.400 0.106 0.000 0.799 311 E CB -0.116 29.625 29.700 0.068 0.000 0.748 311 E HN 0.383 nan 8.360 nan 0.000 0.449 312 V N 1.093 121.072 119.914 0.107 0.000 2.407 312 V HA -0.222 3.886 4.120 -0.020 0.000 0.248 312 V C 2.191 178.378 176.094 0.156 0.000 1.055 312 V CA 1.731 64.087 62.300 0.094 0.000 1.049 312 V CB -0.767 31.093 31.823 0.061 0.000 0.662 312 V HN 0.314 nan 8.190 nan 0.000 0.455 313 F N 2.483 122.457 119.950 0.040 0.000 2.102 313 F HA -0.048 4.466 4.527 -0.021 0.000 0.298 313 F C 2.217 178.064 175.800 0.078 0.000 1.105 313 F CA 1.533 59.564 58.000 0.052 0.000 1.239 313 F CB -1.017 38.022 39.000 0.066 0.000 0.991 313 F HN 0.144 nan 8.300 nan 0.000 0.474 314 G N -0.016 108.840 108.800 0.094 0.000 2.432 314 G HA2 -0.236 3.712 3.960 -0.020 0.000 0.219 314 G HA3 -0.236 3.712 3.960 -0.020 0.000 0.219 314 G C 1.873 176.753 174.900 -0.033 0.000 1.135 314 G CA 0.616 45.715 45.100 -0.002 0.000 0.767 314 G HN 0.345 nan 8.290 nan 0.000 0.550 315 R N -0.782 119.720 120.500 0.004 0.000 2.153 315 R HA 0.219 4.547 4.340 -0.020 0.000 0.218 315 R C 2.461 178.746 176.300 -0.024 0.000 1.072 315 R CA 0.825 56.922 56.100 -0.005 0.000 0.990 315 R CB -0.269 30.038 30.300 0.013 0.000 0.889 315 R HN 0.416 nan 8.270 nan 0.000 0.452 316 M N 0.594 120.179 119.600 -0.024 0.000 2.123 316 M HA -0.126 4.342 4.480 -0.020 0.000 0.263 316 M C 1.852 178.133 176.300 -0.031 0.000 1.069 316 M CA 1.590 56.887 55.300 -0.006 0.000 1.133 316 M CB 0.131 32.763 32.600 0.052 0.000 1.356 316 M HN -0.047 nan 8.290 nan 0.000 0.415 317 V N 1.228 121.063 119.914 -0.131 0.000 2.332 317 V HA -0.255 3.852 4.120 -0.020 0.000 0.248 317 V C 2.731 178.759 176.094 -0.111 0.000 1.055 317 V CA 1.994 64.227 62.300 -0.112 0.000 1.038 317 V CB -1.552 30.002 31.823 -0.449 0.000 0.651 317 V HN 0.665 nan 8.190 nan 0.000 0.450 318 A N -0.168 122.588 122.820 -0.107 0.000 1.929 318 A HA 0.027 4.334 4.320 -0.020 0.000 0.216 318 A C 2.357 179.884 177.584 -0.095 0.000 1.176 318 A CA 1.665 53.648 52.037 -0.089 0.000 0.628 318 A CB -0.633 18.336 19.000 -0.052 0.000 0.816 318 A HN 0.562 nan 8.150 nan 0.000 0.444 319 A N -0.983 121.787 122.820 -0.084 0.000 2.067 319 A HA -0.077 4.231 4.320 -0.020 0.000 0.219 319 A C 1.755 179.260 177.584 -0.132 0.000 1.158 319 A CA 1.155 53.145 52.037 -0.078 0.000 0.661 319 A CB -0.273 18.699 19.000 -0.045 0.000 0.801 319 A HN 0.612 nan 8.150 nan 0.000 0.452 320 Q N -1.380 118.283 119.800 -0.229 0.000 2.211 320 Q HA 0.223 4.550 4.340 -0.020 0.000 0.231 320 Q C -0.553 175.157 176.000 -0.484 0.000 0.865 320 Q CA -0.248 55.290 55.803 -0.441 0.000 0.997 320 Q CB 0.354 28.601 28.738 -0.819 0.000 1.101 320 Q HN 0.488 nan 8.270 nan 0.000 0.468 321 K N -1.356 118.885 120.400 -0.264 0.000 3.391 321 K HA -0.166 4.142 4.320 -0.020 0.000 0.307 321 K C 0.228 176.731 176.600 -0.162 0.000 1.304 321 K CA 0.752 56.925 56.287 -0.190 0.000 0.904 321 K CB -1.574 30.824 32.500 -0.170 0.000 1.293 321 K HN 0.510 nan 8.250 nan 0.000 0.470 322 G N 0.258 108.962 108.800 -0.160 0.000 2.537 322 G HA2 0.549 4.496 3.960 -0.020 0.000 0.297 322 G HA3 0.549 4.496 3.960 -0.020 0.000 0.297 322 G C -2.475 172.323 174.900 -0.171 0.000 1.310 322 G CA -1.335 43.674 45.100 -0.151 0.000 1.027 322 G HN -0.094 nan 8.290 nan 0.000 0.505 323 P HA 0.118 nan 4.420 nan 0.000 0.269 323 P C 1.049 178.294 177.300 -0.091 0.000 1.209 323 P CA 0.155 63.105 63.100 -0.249 0.000 0.776 323 P CB 0.766 32.038 31.700 -0.713 0.000 0.876 324 T N -2.735 111.803 114.554 -0.026 0.000 3.148 324 T HA -0.044 4.294 4.350 -0.020 0.000 0.253 324 T C 0.516 175.251 174.700 0.058 0.000 1.134 324 T CA 0.546 62.653 62.100 0.012 0.000 1.051 324 T CB -0.534 68.344 68.868 0.017 0.000 0.959 324 T HN 0.473 nan 8.240 nan 0.000 0.525 325 D N -0.270 120.189 120.400 0.098 0.000 2.895 325 D HA 0.102 4.729 4.640 -0.020 0.000 0.350 325 D C 0.578 177.013 176.300 0.225 0.000 1.389 325 D CA -0.844 53.247 54.000 0.152 0.000 0.812 325 D CB -0.723 40.175 40.800 0.163 0.000 1.164 325 D HN 0.246 nan 8.370 nan 0.000 0.455 326 F N 1.017 120.987 119.950 0.034 0.000 2.146 326 F HA -0.099 4.415 4.527 -0.020 0.000 0.298 326 F C 1.753 177.698 175.800 0.243 0.000 1.096 326 F CA 1.113 59.158 58.000 0.075 0.000 1.275 326 F CB 0.152 39.086 39.000 -0.110 0.000 1.008 326 F HN -0.052 nan 8.300 nan 0.000 0.480 327 V N 0.263 120.288 119.914 0.184 0.000 2.358 327 V HA -0.269 3.838 4.120 -0.020 0.000 0.246 327 V C 2.353 178.555 176.094 0.181 0.000 1.047 327 V CA 2.205 64.630 62.300 0.209 0.000 1.035 327 V CB -0.780 31.202 31.823 0.264 0.000 0.658 327 V HN 0.419 nan 8.190 nan 0.000 0.452 328 E N 0.767 121.039 120.200 0.119 0.000 2.046 328 E HA -0.147 4.191 4.350 -0.020 0.000 0.190 328 E C 0.906 177.492 176.600 -0.024 0.000 0.982 328 E CA 1.278 57.717 56.400 0.066 0.000 0.800 328 E CB 0.031 29.765 29.700 0.058 0.000 0.756 328 E HN 0.697 nan 8.360 nan 0.000 0.449 329 N N 0.039 118.729 118.700 -0.017 0.000 2.610 329 N HA 0.080 4.808 4.740 -0.020 0.000 0.309 329 N C -0.112 175.297 175.510 -0.168 0.000 1.536 329 N CA -0.266 52.701 53.050 -0.137 0.000 0.954 329 N CB 0.555 38.989 38.487 -0.088 0.000 1.310 329 N HN 0.257 nan 8.380 nan 0.000 0.502 330 Y N -1.041 119.126 120.300 -0.222 0.000 2.333 330 Y HA 0.074 4.613 4.550 -0.019 0.000 0.290 330 Y C 2.013 177.826 175.900 -0.144 0.000 1.144 330 Y CA 0.735 58.580 58.100 -0.425 0.000 1.228 330 Y CB -0.479 37.506 38.460 -0.792 0.000 0.985 330 Y HN 0.115 nan 8.280 nan 0.000 0.542 331 A N 0.957 123.435 122.820 -0.571 0.000 2.125 331 A HA -0.095 4.213 4.320 -0.020 0.000 0.219 331 A C 2.018 179.511 177.584 -0.152 0.000 1.156 331 A CA 1.357 53.223 52.037 -0.285 0.000 0.671 331 A CB -0.402 18.352 19.000 -0.409 0.000 0.794 331 A HN 0.400 nan 8.150 nan 0.000 0.459 332 K N -1.842 118.408 120.400 -0.249 0.000 2.352 332 K HA 0.115 4.423 4.320 -0.020 0.000 0.194 332 K C 0.913 177.363 176.600 -0.249 0.000 1.038 332 K CA 0.571 56.679 56.287 -0.298 0.000 1.023 332 K CB -0.072 32.145 32.500 -0.471 0.000 0.840 332 K HN 0.645 nan 8.250 nan 0.000 0.519 333 Y N 0.770 121.117 120.300 0.079 0.000 2.441 333 Y HA 0.187 4.725 4.550 -0.020 0.000 0.288 333 Y C 1.149 177.166 175.900 0.195 0.000 1.118 333 Y CA -0.160 58.040 58.100 0.167 0.000 1.215 333 Y CB 0.043 38.683 38.460 0.300 0.000 1.118 333 Y HN -0.200 nan 8.280 nan 0.000 0.547 334 L N 2.603 124.048 121.223 0.370 0.000 2.397 334 L HA 0.235 4.563 4.340 -0.020 0.000 0.271 334 L C -2.187 174.798 176.870 0.191 0.000 1.148 334 L CA -1.953 53.060 54.840 0.288 0.000 0.825 334 L CB 0.270 42.510 42.059 0.302 0.000 1.117 334 L HN -0.124 nan 8.230 nan 0.000 0.456 335 P HA 0.068 nan 4.420 nan 0.000 0.267 335 P C -0.796 176.580 177.300 0.128 0.000 1.205 335 P CA -0.135 63.050 63.100 0.142 0.000 0.765 335 P CB 0.554 32.348 31.700 0.157 0.000 0.828 336 T N 0.282 114.906 114.554 0.117 0.000 2.779 336 T HA 0.720 5.058 4.350 -0.020 0.000 0.280 336 T C 0.118 174.892 174.700 0.124 0.000 0.987 336 T CA -0.947 61.230 62.100 0.128 0.000 0.966 336 T CB 1.414 70.348 68.868 0.111 0.000 0.933 336 T HN 0.355 nan 8.240 nan 0.000 0.442 337 A N 3.191 126.108 122.820 0.160 0.000 2.386 337 A HA 0.529 4.837 4.320 -0.020 0.000 0.246 337 A C 1.345 178.989 177.584 0.101 0.000 1.089 337 A CA -0.571 51.549 52.037 0.138 0.000 0.790 337 A CB -0.105 19.007 19.000 0.187 0.000 1.042 337 A HN 0.920 nan 8.150 nan 0.000 0.497 338 M N -0.393 119.253 119.600 0.078 0.000 2.156 338 M HA 0.117 4.584 4.480 -0.020 0.000 0.264 338 M C 0.369 176.687 176.300 0.030 0.000 1.067 338 M CA 1.320 56.649 55.300 0.048 0.000 1.131 338 M CB -0.330 32.293 32.600 0.039 0.000 1.368 338 M HN 0.501 nan 8.290 nan 0.000 0.416 339 L N -0.385 120.867 121.223 0.050 0.000 2.333 339 L HA 0.462 4.789 4.340 -0.020 0.000 0.280 339 L C -0.973 175.923 176.870 0.044 0.000 1.004 339 L CA 0.236 55.084 54.840 0.013 0.000 0.820 339 L CB 1.794 43.852 42.059 -0.001 0.000 1.247 339 L HN -0.103 nan 8.230 nan 0.000 0.416 340 T N 4.727 119.250 114.554 -0.052 0.000 3.008 340 T HA 0.491 4.829 4.350 -0.020 0.000 0.328 340 T C -0.699 173.972 174.700 -0.048 0.000 1.020 340 T CA -0.642 61.374 62.100 -0.141 0.000 1.043 340 T CB 0.563 69.213 68.868 -0.363 0.000 1.010 340 T HN 0.460 nan 8.240 nan 0.000 0.466 341 K N 1.430 121.952 120.400 0.202 0.000 2.435 341 K HA 0.832 5.140 4.320 -0.020 0.000 0.251 341 K C -0.573 176.290 176.600 0.438 0.000 0.954 341 K CA -0.940 55.473 56.287 0.210 0.000 0.820 341 K CB 2.449 34.822 32.500 -0.212 0.000 1.292 341 K HN 0.557 nan 8.250 nan 0.000 0.436 342 A N 1.286 124.251 122.820 0.242 0.000 2.327 342 A HA 0.510 4.817 4.320 -0.020 0.000 0.283 342 A C -0.216 177.418 177.584 0.084 0.000 1.127 342 A CA -0.592 51.482 52.037 0.062 0.000 0.810 342 A CB 0.424 19.341 19.000 -0.139 0.000 1.066 342 A HN 0.514 nan 8.150 nan 0.000 0.492 343 V N 0.216 120.050 119.914 -0.132 0.000 2.513 343 V HA 0.775 4.882 4.120 -0.020 0.000 0.299 343 V C -1.115 174.792 176.094 -0.311 0.000 1.035 343 V CA -0.770 61.467 62.300 -0.105 0.000 0.889 343 V CB 0.655 32.360 31.823 -0.197 0.000 0.988 343 V HN 0.679 nan 8.190 nan 0.000 0.440 344 Y N 2.667 122.991 120.300 0.039 0.000 2.446 344 Y HA 0.807 5.345 4.550 -0.019 0.000 0.338 344 Y C 0.770 176.668 175.900 -0.005 0.000 1.055 344 Y CA -0.203 57.904 58.100 0.012 0.000 1.101 344 Y CB 1.992 40.467 38.460 0.025 0.000 1.221 344 Y HN 1.057 nan 8.280 nan 0.000 0.460 345 A N 1.419 124.316 122.820 0.129 0.000 2.366 345 A HA 0.120 4.428 4.320 -0.020 0.000 0.249 345 A C 0.941 178.572 177.584 0.078 0.000 1.084 345 A CA -0.278 51.797 52.037 0.064 0.000 0.794 345 A CB 0.142 19.160 19.000 0.031 0.000 1.034 345 A HN 0.933 nan 8.150 nan 0.000 0.491 346 D N -0.326 120.104 120.400 0.049 0.000 2.221 346 D HA -0.074 4.554 4.640 -0.020 0.000 0.204 346 D C 0.769 177.089 176.300 0.033 0.000 0.982 346 D CA 2.065 56.090 54.000 0.042 0.000 0.857 346 D CB -0.043 40.775 40.800 0.030 0.000 0.934 346 D HN 0.767 nan 8.370 nan 0.000 0.475 347 T N -2.562 112.011 114.554 0.033 0.000 2.841 347 T HA 0.392 4.729 4.350 -0.020 0.000 0.296 347 T C -0.452 174.263 174.700 0.025 0.000 1.166 347 T CA -1.049 61.067 62.100 0.026 0.000 1.007 347 T CB 2.713 71.597 68.868 0.027 0.000 1.253 347 T HN -0.220 nan 8.240 nan 0.000 0.511 348 E N -0.215 119.996 120.200 0.018 0.000 2.366 348 E HA 0.557 4.895 4.350 -0.020 0.000 0.266 348 E C 0.404 177.016 176.600 0.021 0.000 1.051 348 E CA -0.190 56.213 56.400 0.005 0.000 0.884 348 E CB 0.959 30.660 29.700 0.001 0.000 1.006 348 E HN 1.035 nan 8.360 nan 0.000 0.417 349 G N 1.147 109.935 108.800 -0.020 0.000 2.333 349 G HA2 0.218 4.166 3.960 -0.020 0.000 0.288 349 G HA3 0.218 4.166 3.960 -0.020 0.000 0.288 349 G C -1.872 172.989 174.900 -0.065 0.000 1.286 349 G CA -1.010 44.130 45.100 0.067 0.000 0.865 349 G HN 0.275 nan 8.290 nan 0.000 0.506 350 F N 0.362 120.319 119.950 0.012 0.000 2.482 350 F HA 0.556 5.070 4.527 -0.021 0.000 0.331 350 F C 0.764 176.569 175.800 0.007 0.000 1.115 350 F CA -0.799 57.207 58.000 0.010 0.000 0.955 350 F CB 2.282 41.287 39.000 0.009 0.000 1.136 350 F HN 0.239 nan 8.300 nan 0.000 0.452 351 V N 3.152 123.143 119.914 0.129 0.000 2.458 351 V HA 0.035 4.142 4.120 -0.020 0.000 0.287 351 V C 0.776 176.932 176.094 0.103 0.000 1.009 351 V CA 0.924 63.272 62.300 0.079 0.000 1.091 351 V CB 0.317 32.162 31.823 0.036 0.000 0.960 351 V HN 0.987 nan 8.190 nan 0.000 0.476 352 S N 2.603 118.350 115.700 0.079 0.000 2.524 352 S HA 0.286 4.744 4.470 -0.020 0.000 0.222 352 S C 0.360 174.986 174.600 0.043 0.000 1.040 352 S CA -0.247 57.992 58.200 0.064 0.000 0.915 352 S CB 0.566 63.799 63.200 0.056 0.000 0.831 352 S HN 0.727 nan 8.310 nan 0.000 0.492 353 E N 0.005 120.225 120.200 0.033 0.000 2.429 353 E HA 0.664 5.002 4.350 -0.020 0.000 0.276 353 E C -1.875 174.734 176.600 0.015 0.000 0.953 353 E CA -0.792 55.622 56.400 0.024 0.000 0.787 353 E CB 2.238 31.949 29.700 0.019 0.000 1.307 353 E HN 0.344 nan 8.360 nan 0.000 0.458 354 M N 2.803 122.411 119.600 0.013 0.000 2.319 354 M HA 0.190 4.658 4.480 -0.020 0.000 0.265 354 M C -2.295 174.010 176.300 0.009 0.000 1.038 354 M CA -0.581 54.721 55.300 0.003 0.000 0.946 354 M CB 1.717 34.319 32.600 0.003 0.000 1.984 354 M HN 0.390 nan 8.290 nan 0.000 0.482 355 D N 3.480 123.882 120.400 0.003 0.000 2.441 355 D HA 0.251 4.878 4.640 -0.020 0.000 0.221 355 D C 1.108 177.421 176.300 0.021 0.000 1.156 355 D CA 0.162 54.169 54.000 0.011 0.000 0.896 355 D CB 1.277 42.081 40.800 0.007 0.000 1.028 355 D HN 0.722 nan 8.370 nan 0.000 0.509 356 T N 2.166 116.739 114.554 0.033 0.000 2.635 356 T HA -0.228 4.110 4.350 -0.020 0.000 0.267 356 T C 1.905 176.643 174.700 0.063 0.000 1.040 356 T CA 0.784 62.913 62.100 0.049 0.000 1.156 356 T CB -0.110 68.792 68.868 0.056 0.000 0.863 356 T HN 0.354 nan 8.240 nan 0.000 0.430 357 R N 1.354 121.888 120.500 0.057 0.000 2.117 357 R HA -0.039 4.289 4.340 -0.020 0.000 0.243 357 R C 2.939 179.275 176.300 0.060 0.000 1.143 357 R CA 1.392 57.530 56.100 0.063 0.000 0.968 357 R CB -0.757 29.562 30.300 0.033 0.000 0.863 357 R HN 0.565 nan 8.270 nan 0.000 0.444 358 A N 1.177 124.023 122.820 0.044 0.000 1.858 358 A HA -0.132 4.176 4.320 -0.020 0.000 0.216 358 A C 2.201 179.829 177.584 0.074 0.000 1.190 358 A CA 1.121 53.184 52.037 0.042 0.000 0.617 358 A CB -0.551 18.461 19.000 0.020 0.000 0.827 358 A HN 0.185 nan 8.150 nan 0.000 0.443 359 L N -0.563 120.710 121.223 0.082 0.000 2.083 359 L HA -0.122 4.206 4.340 -0.020 0.000 0.209 359 L C 2.809 179.817 176.870 0.230 0.000 1.083 359 L CA 0.995 55.935 54.840 0.167 0.000 0.752 359 L CB -0.827 41.296 42.059 0.107 0.000 0.899 359 L HN 0.501 nan 8.230 nan 0.000 0.433 360 G N -0.185 108.702 108.800 0.144 0.000 2.421 360 G HA2 -0.261 3.687 3.960 -0.020 0.000 0.216 360 G HA3 -0.261 3.687 3.960 -0.020 0.000 0.216 360 G C 1.616 176.575 174.900 0.098 0.000 1.171 360 G CA 0.664 45.836 45.100 0.119 0.000 0.775 360 G HN 0.225 nan 8.290 nan 0.000 0.543 361 M N 0.750 120.407 119.600 0.095 0.000 2.394 361 M HA 0.142 4.610 4.480 -0.020 0.000 0.264 361 M C 2.891 179.230 176.300 0.065 0.000 1.073 361 M CA 0.868 56.212 55.300 0.073 0.000 1.111 361 M CB 0.038 32.675 32.600 0.062 0.000 1.401 361 M HN 0.322 nan 8.290 nan 0.000 0.448 362 A N -0.102 122.780 122.820 0.103 0.000 1.930 362 A HA -0.069 4.239 4.320 -0.020 0.000 0.217 362 A C 2.176 179.781 177.584 0.036 0.000 1.175 362 A CA 1.312 53.423 52.037 0.123 0.000 0.627 362 A CB -0.742 18.422 19.000 0.274 0.000 0.815 362 A HN 0.281 nan 8.150 nan 0.000 0.443 363 V N -0.442 119.457 119.914 -0.024 0.000 2.270 363 V HA -0.216 3.892 4.120 -0.020 0.000 0.245 363 V C 2.559 178.591 176.094 -0.103 0.000 1.043 363 V CA 1.922 64.106 62.300 -0.193 0.000 1.014 363 V CB -0.961 30.742 31.823 -0.201 0.000 0.645 363 V HN 0.346 nan 8.190 nan 0.000 0.447 364 V N 0.605 120.496 119.914 -0.039 0.000 2.252 364 V HA -0.311 3.797 4.120 -0.020 0.000 0.249 364 V C 2.746 178.826 176.094 -0.022 0.000 1.056 364 V CA 2.255 64.541 62.300 -0.023 0.000 1.022 364 V CB -1.249 30.581 31.823 0.011 0.000 0.641 364 V HN 0.573 nan 8.190 nan 0.000 0.445 365 A N 0.544 123.359 122.820 -0.007 0.000 2.076 365 A HA -0.196 4.112 4.320 -0.020 0.000 0.220 365 A C 2.054 179.631 177.584 -0.012 0.000 1.160 365 A CA 2.112 54.149 52.037 -0.001 0.000 0.653 365 A CB -0.561 18.447 19.000 0.014 0.000 0.801 365 A HN 0.755 nan 8.150 nan 0.000 0.455 366 M N -3.539 116.041 119.600 -0.034 0.000 2.453 366 M HA 0.502 4.970 4.480 -0.020 0.000 0.239 366 M C 0.956 177.230 176.300 -0.044 0.000 1.151 366 M CA 0.745 56.024 55.300 -0.036 0.000 0.989 366 M CB 0.311 32.877 32.600 -0.056 0.000 1.548 366 M HN 0.522 nan 8.290 nan 0.000 0.479 367 G N 0.009 108.779 108.800 -0.049 0.000 2.184 367 G HA2 -0.219 3.729 3.960 -0.020 0.000 0.206 367 G HA3 -0.219 3.729 3.960 -0.020 0.000 0.206 367 G C 0.833 175.680 174.900 -0.087 0.000 0.995 367 G CA -0.161 44.902 45.100 -0.062 0.000 0.651 367 G HN 0.624 nan 8.290 nan 0.000 0.511 368 G N 0.072 108.820 108.800 -0.088 0.000 2.625 368 G HA2 0.514 4.462 3.960 -0.020 0.000 0.214 368 G HA3 0.514 4.462 3.960 -0.020 0.000 0.214 368 G C 0.895 175.755 174.900 -0.066 0.000 1.132 368 G CA 1.692 46.739 45.100 -0.089 0.000 0.782 368 G HN 1.694 nan 8.290 nan 0.000 0.538 369 G N -0.762 108.002 108.800 -0.061 0.000 2.634 369 G HA2 0.575 4.523 3.960 -0.020 0.000 0.309 369 G HA3 0.575 4.523 3.960 -0.020 0.000 0.309 369 G C -1.372 173.505 174.900 -0.038 0.000 1.299 369 G CA -1.030 44.045 45.100 -0.042 0.000 0.798 369 G HN 0.506 nan 8.290 nan 0.000 0.490 370 R N -0.539 119.950 120.500 -0.019 0.000 2.561 370 R HA 0.607 4.935 4.340 -0.020 0.000 0.297 370 R C 0.144 176.449 176.300 0.009 0.000 0.969 370 R CA -0.939 55.155 56.100 -0.011 0.000 0.879 370 R CB 2.433 32.727 30.300 -0.011 0.000 1.178 370 R HN 0.521 nan 8.270 nan 0.000 0.445 371 R N 0.498 121.005 120.500 0.013 0.000 2.173 371 R HA 0.033 4.361 4.340 -0.020 0.000 0.208 371 R C 1.250 177.566 176.300 0.028 0.000 1.035 371 R CA 0.424 56.540 56.100 0.026 0.000 1.004 371 R CB 0.104 30.418 30.300 0.024 0.000 0.917 371 R HN 0.600 nan 8.270 nan 0.000 0.462 372 Q N -0.658 119.154 119.800 0.019 0.000 2.304 372 Q HA 0.294 4.622 4.340 -0.020 0.000 0.199 372 Q C 1.081 177.093 176.000 0.021 0.000 0.997 372 Q CA 1.405 57.220 55.803 0.020 0.000 0.846 372 Q CB 0.678 29.425 28.738 0.015 0.000 1.004 372 Q HN 0.229 nan 8.270 nan 0.000 0.555 373 A N -0.789 122.040 122.820 0.016 0.000 1.608 373 A HA -0.044 4.264 4.320 -0.020 0.000 0.188 373 A C 1.460 179.052 177.584 0.012 0.000 2.043 373 A CA 0.884 52.932 52.037 0.018 0.000 1.646 373 A CB -1.090 17.923 19.000 0.022 0.000 1.588 373 A HN 0.317 nan 8.150 nan 0.000 0.277 374 S N 1.462 117.167 115.700 0.009 0.000 2.507 374 S HA 0.006 4.464 4.470 -0.020 0.000 0.235 374 S C 0.207 174.806 174.600 -0.002 0.000 0.988 374 S CA 0.925 59.128 58.200 0.006 0.000 0.944 374 S CB -0.927 62.277 63.200 0.006 0.000 0.762 374 S HN 0.539 nan 8.310 nan 0.000 0.526 375 D N 2.491 122.887 120.400 -0.006 0.000 2.399 375 D HA 0.365 4.992 4.640 -0.020 0.000 0.241 375 D C 0.203 176.481 176.300 -0.036 0.000 1.133 375 D CA 0.315 54.302 54.000 -0.021 0.000 0.890 375 D CB 0.555 41.341 40.800 -0.023 0.000 1.201 375 D HN 0.347 nan 8.370 nan 0.000 0.432 376 T N -1.349 113.169 114.554 -0.059 0.000 2.864 376 T HA 0.462 4.800 4.350 -0.020 0.000 0.310 376 T C 0.253 174.845 174.700 -0.180 0.000 1.040 376 T CA -0.910 61.132 62.100 -0.097 0.000 0.977 376 T CB -0.153 68.676 68.868 -0.065 0.000 0.976 376 T HN 0.292 nan 8.240 nan 0.000 0.459 377 I N 3.139 123.536 120.570 -0.288 0.000 2.826 377 I HA 0.009 4.167 4.170 -0.020 0.000 0.295 377 I C 0.597 176.377 176.117 -0.561 0.000 1.213 377 I CA 0.133 61.179 61.300 -0.424 0.000 1.436 377 I CB 0.247 37.920 38.000 -0.544 0.000 1.348 377 I HN 0.667 nan 8.210 nan 0.000 0.570 378 D N 6.794 127.008 120.400 -0.310 0.000 2.441 378 D HA 0.080 4.707 4.640 -0.020 0.000 0.221 378 D C 0.353 176.575 176.300 -0.130 0.000 1.156 378 D CA -0.310 53.577 54.000 -0.189 0.000 0.896 378 D CB 0.321 41.075 40.800 -0.077 0.000 1.028 378 D HN 0.264 nan 8.370 nan 0.000 0.509 379 Y N 1.392 121.696 120.300 0.006 0.000 2.749 379 Y HA -0.050 4.487 4.550 -0.022 0.000 0.321 379 Y C 2.132 178.034 175.900 0.003 0.000 1.195 379 Y CA 0.470 58.570 58.100 -0.000 0.000 1.338 379 Y CB -0.492 37.974 38.460 0.010 0.000 1.017 379 Y HN 0.368 nan 8.280 nan 0.000 0.517 380 S N -3.385 112.388 115.700 0.120 0.000 2.559 380 S HA 0.194 4.652 4.470 -0.020 0.000 0.226 380 S C 0.320 174.949 174.600 0.049 0.000 1.030 380 S CA -0.266 57.988 58.200 0.090 0.000 0.956 380 S CB -0.318 62.946 63.200 0.106 0.000 0.900 380 S HN -0.037 nan 8.310 nan 0.000 0.510 381 V N 1.979 121.904 119.914 0.019 0.000 2.732 381 V HA 0.730 4.838 4.120 -0.020 0.000 0.297 381 V C 0.888 176.916 176.094 -0.111 0.000 1.060 381 V CA 1.120 63.412 62.300 -0.014 0.000 1.038 381 V CB 0.799 32.602 31.823 -0.033 0.000 1.003 381 V HN 0.856 nan 8.190 nan 0.000 0.481 382 G N 3.431 112.120 108.800 -0.184 0.000 2.356 382 G HA2 0.268 4.216 3.960 -0.020 0.000 0.288 382 G HA3 0.268 4.216 3.960 -0.020 0.000 0.288 382 G C -1.698 173.012 174.900 -0.317 0.000 1.302 382 G CA -0.853 44.015 45.100 -0.387 0.000 0.887 382 G HN 0.373 nan 8.290 nan 0.000 0.521 383 F N 0.789 120.751 119.950 0.021 0.000 2.507 383 F HA 0.874 5.388 4.527 -0.023 0.000 0.327 383 F C 0.909 176.726 175.800 0.028 0.000 1.068 383 F CA -0.208 57.821 58.000 0.047 0.000 0.965 383 F CB 2.389 41.393 39.000 0.007 0.000 1.192 383 F HN 0.774 nan 8.300 nan 0.000 0.476 384 T N -3.082 111.645 114.554 0.288 0.000 2.843 384 T HA 0.471 4.809 4.350 -0.020 0.000 0.302 384 T C -1.068 173.701 174.700 0.116 0.000 1.232 384 T CA -1.077 61.118 62.100 0.160 0.000 1.009 384 T CB 1.679 70.642 68.868 0.159 0.000 1.254 384 T HN 0.552 nan 8.240 nan 0.000 0.504 385 D N 0.280 120.708 120.400 0.048 0.000 2.772 385 D HA -0.115 4.513 4.640 -0.020 0.000 0.233 385 D C 0.071 176.367 176.300 -0.006 0.000 1.143 385 D CA 0.446 54.445 54.000 -0.001 0.000 0.700 385 D CB -0.932 39.864 40.800 -0.007 0.000 1.076 385 D HN 0.515 nan 8.370 nan 0.000 0.430 386 M N 0.459 120.068 119.600 0.015 0.000 2.248 386 M HA 0.256 4.724 4.480 -0.020 0.000 0.345 386 M C 1.060 177.351 176.300 -0.014 0.000 1.243 386 M CA 0.205 55.498 55.300 -0.011 0.000 1.090 386 M CB 0.228 32.838 32.600 0.018 0.000 1.683 386 M HN 0.232 nan 8.290 nan 0.000 0.450 387 A N 5.359 128.153 122.820 -0.044 0.000 2.388 387 A HA 0.427 4.735 4.320 -0.020 0.000 0.257 387 A C 0.252 177.834 177.584 -0.004 0.000 1.095 387 A CA -0.294 51.726 52.037 -0.030 0.000 0.791 387 A CB 0.407 19.375 19.000 -0.053 0.000 1.029 387 A HN 0.859 nan 8.150 nan 0.000 0.489 388 R N 1.000 121.509 120.500 0.016 0.000 2.598 388 R HA 0.474 4.801 4.340 -0.020 0.000 0.279 388 R C -0.664 175.660 176.300 0.040 0.000 0.984 388 R CA -0.737 55.384 56.100 0.036 0.000 0.999 388 R CB 1.105 31.437 30.300 0.052 0.000 1.114 388 R HN 0.734 nan 8.270 nan 0.000 0.493 389 L N 1.962 123.215 121.223 0.049 0.000 2.540 389 L HA -0.026 4.302 4.340 -0.020 0.000 0.276 389 L C 1.352 178.274 176.870 0.086 0.000 1.212 389 L CA 1.143 56.021 54.840 0.063 0.000 0.893 389 L CB 0.359 42.453 42.059 0.059 0.000 1.138 389 L HN 1.111 nan 8.230 nan 0.000 0.491 390 G N 2.072 110.950 108.800 0.130 0.000 2.232 390 G HA2 -0.227 3.721 3.960 -0.020 0.000 0.226 390 G HA3 -0.227 3.721 3.960 -0.020 0.000 0.226 390 G C 0.012 175.051 174.900 0.232 0.000 0.996 390 G CA -0.275 44.951 45.100 0.211 0.000 0.626 390 G HN 0.626 nan 8.290 nan 0.000 0.509 391 D N 1.273 121.722 120.400 0.081 0.000 2.424 391 D HA 0.440 5.068 4.640 -0.020 0.000 0.244 391 D C 0.575 176.738 176.300 -0.228 0.000 1.134 391 D CA 0.326 54.306 54.000 -0.034 0.000 0.881 391 D CB 0.798 41.579 40.800 -0.032 0.000 1.191 391 D HN 0.485 nan 8.370 nan 0.000 0.445 392 Q N 1.614 121.147 119.800 -0.445 0.000 2.261 392 Q HA 0.435 4.763 4.340 -0.020 0.000 0.252 392 Q C -0.873 174.922 176.000 -0.343 0.000 0.915 392 Q CA -0.744 54.594 55.803 -0.776 0.000 0.915 392 Q CB 0.986 29.183 28.738 -0.901 0.000 1.204 392 Q HN 0.425 nan 8.270 nan 0.000 0.421 393 V N 1.298 121.055 119.914 -0.261 0.000 2.864 393 V HA 0.808 4.916 4.120 -0.020 0.000 0.314 393 V C -0.802 175.263 176.094 -0.049 0.000 1.073 393 V CA -0.488 61.751 62.300 -0.102 0.000 0.956 393 V CB 1.953 33.745 31.823 -0.052 0.000 1.023 393 V HN 1.081 nan 8.190 nan 0.000 0.435 394 D N 1.594 122.013 120.400 0.033 0.000 3.038 394 D HA 0.115 4.743 4.640 -0.020 0.000 0.351 394 D C 0.891 177.250 176.300 0.098 0.000 1.442 394 D CA 0.047 54.071 54.000 0.041 0.000 0.802 394 D CB 0.891 41.684 40.800 -0.011 0.000 1.406 394 D HN 0.962 nan 8.370 nan 0.000 0.488 395 G N -0.361 108.422 108.800 -0.029 0.000 2.527 395 G HA2 -0.224 3.724 3.960 -0.020 0.000 0.219 395 G HA3 -0.224 3.724 3.960 -0.020 0.000 0.219 395 G C 1.150 176.069 174.900 0.032 0.000 1.117 395 G CA 1.255 46.264 45.100 -0.153 0.000 0.759 395 G HN 0.444 nan 8.290 nan 0.000 0.556 396 Q N -1.256 118.591 119.800 0.078 0.000 2.339 396 Q HA 0.171 4.499 4.340 -0.020 0.000 0.205 396 Q C 1.282 177.358 176.000 0.127 0.000 0.925 396 Q CA 0.149 56.003 55.803 0.085 0.000 0.898 396 Q CB 0.563 29.319 28.738 0.030 0.000 1.013 396 Q HN 0.260 nan 8.270 nan 0.000 0.504 397 R N 1.714 122.299 120.500 0.142 0.000 2.468 397 R HA 0.287 4.614 4.340 -0.020 0.000 0.302 397 R C -2.785 173.546 176.300 0.051 0.000 1.041 397 R CA -2.045 54.098 56.100 0.072 0.000 0.899 397 R CB 1.414 31.713 30.300 -0.001 0.000 1.167 397 R HN -0.059 nan 8.270 nan 0.000 0.483 398 P HA 0.069 nan 4.420 nan 0.000 0.274 398 P C 0.479 177.633 177.300 -0.244 0.000 1.256 398 P CA -0.343 62.460 63.100 -0.495 0.000 0.795 398 P CB 1.176 32.306 31.700 -0.950 0.000 1.038 399 L N -0.466 120.614 121.223 -0.237 0.000 2.109 399 L HA 0.106 4.434 4.340 -0.020 0.000 0.207 399 L C 1.342 178.104 176.870 -0.181 0.000 1.086 399 L CA 1.487 56.225 54.840 -0.171 0.000 0.760 399 L CB -0.424 41.535 42.059 -0.166 0.000 0.910 399 L HN 0.518 nan 8.230 nan 0.000 0.437 400 A N -1.516 121.179 122.820 -0.208 0.000 2.540 400 A HA 0.608 4.915 4.320 -0.020 0.000 0.291 400 A C -1.623 175.906 177.584 -0.092 0.000 1.083 400 A CA -0.474 51.475 52.037 -0.146 0.000 0.650 400 A CB 1.161 20.020 19.000 -0.235 0.000 1.292 400 A HN -0.271 nan 8.150 nan 0.000 0.435 401 V N 1.537 121.473 119.914 0.037 0.000 2.350 401 V HA 0.394 4.502 4.120 -0.020 0.000 0.285 401 V C -0.467 175.769 176.094 0.237 0.000 1.014 401 V CA -0.122 62.236 62.300 0.098 0.000 0.831 401 V CB 1.042 32.926 31.823 0.101 0.000 1.000 401 V HN 0.607 nan 8.190 nan 0.000 0.433 402 I N 4.716 125.417 120.570 0.218 0.000 2.325 402 I HA 0.332 4.490 4.170 -0.020 0.000 0.291 402 I C -0.355 175.911 176.117 0.248 0.000 1.019 402 I CA -0.481 60.979 61.300 0.266 0.000 1.302 402 I CB 0.765 38.719 38.000 -0.075 0.000 1.401 402 I HN 0.619 nan 8.210 nan 0.000 0.485 403 H N 5.403 124.575 119.070 0.170 0.000 2.724 403 H HA 0.596 5.141 4.556 -0.020 0.000 0.278 403 H C -0.044 175.355 175.328 0.117 0.000 1.159 403 H CA -0.217 55.920 56.048 0.148 0.000 1.254 403 H CB 0.809 30.620 29.762 0.081 0.000 1.412 403 H HN 0.705 nan 8.280 nan 0.000 0.488 404 A N 2.445 125.431 122.820 0.277 0.000 2.313 404 A HA 0.406 4.714 4.320 -0.020 0.000 0.323 404 A C 0.814 178.497 177.584 0.165 0.000 1.133 404 A CA -0.845 51.321 52.037 0.216 0.000 0.847 404 A CB 1.324 20.512 19.000 0.314 0.000 1.308 404 A HN 0.672 nan 8.150 nan 0.000 0.475 405 K N -0.341 120.131 120.400 0.120 0.000 2.021 405 K HA 0.019 4.327 4.320 -0.020 0.000 0.205 405 K C -0.304 176.345 176.600 0.083 0.000 1.047 405 K CA 1.771 58.110 56.287 0.086 0.000 0.943 405 K CB -0.153 32.383 32.500 0.060 0.000 0.725 405 K HN 0.902 nan 8.250 nan 0.000 0.439 406 D N -1.377 119.083 120.400 0.100 0.000 2.566 406 D HA 0.048 4.676 4.640 -0.020 0.000 0.254 406 D C 0.249 176.624 176.300 0.124 0.000 1.090 406 D CA -0.726 53.323 54.000 0.082 0.000 1.034 406 D CB 0.853 41.689 40.800 0.061 0.000 1.434 406 D HN -0.201 nan 8.370 nan 0.000 0.509 407 E N -0.345 119.897 120.200 0.070 0.000 2.333 407 E HA -0.196 4.142 4.350 -0.020 0.000 0.198 407 E C 1.247 177.953 176.600 0.177 0.000 1.007 407 E CA 1.399 57.844 56.400 0.075 0.000 0.845 407 E CB -0.214 29.477 29.700 -0.015 0.000 0.766 407 E HN 0.511 nan 8.360 nan 0.000 0.507 408 N N 1.049 119.832 118.700 0.139 0.000 2.081 408 N HA -0.190 4.538 4.740 -0.020 0.000 0.191 408 N C 1.505 177.110 175.510 0.158 0.000 1.053 408 N CA 2.015 55.144 53.050 0.132 0.000 0.846 408 N CB -0.676 37.861 38.487 0.084 0.000 1.032 408 N HN 0.228 nan 8.380 nan 0.000 0.431 409 N N -0.676 118.107 118.700 0.138 0.000 2.364 409 N HA -0.187 4.541 4.740 -0.020 0.000 0.183 409 N C 1.729 177.324 175.510 0.142 0.000 1.022 409 N CA 0.819 53.935 53.050 0.111 0.000 0.883 409 N CB -1.068 37.464 38.487 0.075 0.000 0.965 409 N HN 0.622 nan 8.380 nan 0.000 0.438 410 W N 1.497 122.822 121.300 0.042 0.000 2.378 410 W HA -0.120 4.529 4.660 -0.018 0.000 0.313 410 W C 2.572 179.127 176.519 0.061 0.000 1.197 410 W CA 1.891 59.268 57.345 0.054 0.000 1.304 410 W CB -0.349 29.134 29.460 0.039 0.000 1.148 410 W HN 0.074 nan 8.180 nan 0.000 0.494 411 Q N 0.784 120.873 119.800 0.482 0.000 2.112 411 Q HA -0.247 4.081 4.340 -0.020 0.000 0.206 411 Q C 2.015 178.055 176.000 0.067 0.000 0.987 411 Q CA 2.589 58.587 55.803 0.324 0.000 0.858 411 Q CB -0.412 28.505 28.738 0.299 0.000 0.905 411 Q HN 0.478 nan 8.270 nan 0.000 0.420 412 E N -0.534 119.704 120.200 0.063 0.000 2.012 412 E HA -0.246 4.092 4.350 -0.020 0.000 0.197 412 E C 1.956 178.540 176.600 -0.026 0.000 1.007 412 E CA 1.116 57.530 56.400 0.024 0.000 0.816 412 E CB -0.390 29.331 29.700 0.036 0.000 0.762 412 E HN 0.469 nan 8.360 nan 0.000 0.451 413 A N 1.598 124.388 122.820 -0.050 0.000 1.917 413 A HA -0.198 4.109 4.320 -0.020 0.000 0.219 413 A C 2.437 179.930 177.584 -0.151 0.000 1.182 413 A CA 1.984 53.998 52.037 -0.040 0.000 0.633 413 A CB -0.819 18.182 19.000 0.002 0.000 0.819 413 A HN 0.319 nan 8.150 nan 0.000 0.448 414 A N -0.440 122.163 122.820 -0.361 0.000 1.940 414 A HA -0.184 4.124 4.320 -0.020 0.000 0.219 414 A C 2.055 179.516 177.584 -0.205 0.000 1.176 414 A CA 1.925 53.693 52.037 -0.448 0.000 0.631 414 A CB -0.303 18.272 19.000 -0.707 0.000 0.814 414 A HN 0.408 nan 8.150 nan 0.000 0.446 415 K N -0.262 120.070 120.400 -0.113 0.000 2.167 415 K HA 0.139 4.447 4.320 -0.020 0.000 0.203 415 K C 2.236 178.804 176.600 -0.053 0.000 1.052 415 K CA 1.139 57.394 56.287 -0.054 0.000 0.956 415 K CB -0.840 31.651 32.500 -0.015 0.000 0.735 415 K HN 0.431 nan 8.250 nan 0.000 0.451 416 A N 1.439 124.230 122.820 -0.049 0.000 1.877 416 A HA -0.117 4.191 4.320 -0.020 0.000 0.216 416 A C 2.529 180.075 177.584 -0.064 0.000 1.186 416 A CA 1.646 53.668 52.037 -0.025 0.000 0.620 416 A CB -0.786 18.227 19.000 0.023 0.000 0.822 416 A HN 0.024 nan 8.150 nan 0.000 0.443 417 V N 0.259 120.093 119.914 -0.133 0.000 2.220 417 V HA -0.313 3.795 4.120 -0.020 0.000 0.246 417 V C 2.443 178.438 176.094 -0.166 0.000 1.049 417 V CA 2.478 64.632 62.300 -0.243 0.000 1.003 417 V CB -0.798 30.772 31.823 -0.423 0.000 0.634 417 V HN 0.559 nan 8.190 nan 0.000 0.444 418 K N 0.066 120.384 120.400 -0.137 0.000 2.160 418 K HA -0.196 4.112 4.320 -0.020 0.000 0.206 418 K C 2.132 178.699 176.600 -0.054 0.000 1.047 418 K CA 1.535 57.772 56.287 -0.084 0.000 0.930 418 K CB -0.374 32.092 32.500 -0.057 0.000 0.720 418 K HN 0.527 nan 8.250 nan 0.000 0.450 419 A N 0.815 123.605 122.820 -0.049 0.000 1.970 419 A HA 0.071 4.379 4.320 -0.020 0.000 0.216 419 A C 2.204 179.771 177.584 -0.029 0.000 1.170 419 A CA 1.288 53.308 52.037 -0.029 0.000 0.645 419 A CB -0.251 18.737 19.000 -0.019 0.000 0.816 419 A HN 0.294 nan 8.150 nan 0.000 0.447 420 A N -0.619 122.175 122.820 -0.044 0.000 2.072 420 A HA 0.341 4.649 4.320 -0.020 0.000 0.216 420 A C 0.814 178.375 177.584 -0.039 0.000 1.156 420 A CA 0.315 52.330 52.037 -0.038 0.000 0.701 420 A CB -0.238 18.736 19.000 -0.043 0.000 0.816 420 A HN 0.408 nan 8.150 nan 0.000 0.458 421 I N 1.261 121.800 120.570 -0.052 0.000 2.307 421 I HA 0.180 4.338 4.170 -0.020 0.000 0.289 421 I C -0.535 175.570 176.117 -0.020 0.000 1.021 421 I CA -0.393 60.883 61.300 -0.041 0.000 1.224 421 I CB 1.464 39.425 38.000 -0.065 0.000 1.376 421 I HN 0.072 nan 8.210 nan 0.000 0.470 422 K N 7.097 127.495 120.400 -0.003 0.000 2.201 422 K HA 0.572 4.879 4.320 -0.020 0.000 0.278 422 K C -0.601 176.013 176.600 0.023 0.000 1.027 422 K CA -0.563 55.730 56.287 0.009 0.000 0.909 422 K CB 1.702 34.209 32.500 0.012 0.000 1.062 422 K HN 0.473 nan 8.250 nan 0.000 0.465 423 L N 1.373 122.614 121.223 0.030 0.000 2.416 423 L HA 0.715 5.043 4.340 -0.020 0.000 0.263 423 L C -0.034 176.874 176.870 0.063 0.000 1.065 423 L CA -0.632 54.240 54.840 0.053 0.000 0.798 423 L CB 1.480 43.568 42.059 0.048 0.000 1.267 423 L HN 0.798 nan 8.230 nan 0.000 0.467 424 A N -0.571 122.307 122.820 0.098 0.000 2.601 424 A HA 0.301 4.608 4.320 -0.020 0.000 0.291 424 A C -0.383 177.276 177.584 0.126 0.000 1.075 424 A CA -0.579 51.508 52.037 0.085 0.000 0.671 424 A CB 0.990 20.025 19.000 0.060 0.000 1.277 424 A HN 0.757 nan 8.150 nan 0.000 0.417 425 D N -0.236 120.207 120.400 0.072 0.000 2.269 425 D HA 0.009 4.637 4.640 -0.020 0.000 0.208 425 D C 0.142 176.442 176.300 -0.000 0.000 0.963 425 D CA 1.374 55.418 54.000 0.073 0.000 0.864 425 D CB 0.316 41.133 40.800 0.028 0.000 0.936 425 D HN 0.273 nan 8.370 nan 0.000 0.505 426 K N -0.201 120.133 120.400 -0.109 0.000 2.508 426 K HA 0.507 4.815 4.320 -0.020 0.000 0.260 426 K C -1.477 174.894 176.600 -0.382 0.000 0.949 426 K CA -0.678 55.364 56.287 -0.408 0.000 0.834 426 K CB 2.294 34.621 32.500 -0.288 0.000 1.365 426 K HN -0.130 nan 8.250 nan 0.000 0.437 427 A N 4.246 126.645 122.820 -0.703 0.000 2.546 427 A HA 0.286 4.594 4.320 -0.020 0.000 0.243 427 A C -1.891 175.624 177.584 -0.115 0.000 1.063 427 A CA -0.479 51.407 52.037 -0.251 0.000 0.757 427 A CB -0.818 18.066 19.000 -0.193 0.000 0.991 427 A HN 0.553 nan 8.150 nan 0.000 0.503 428 P HA 0.186 nan 4.420 nan 0.000 0.274 428 P C -0.477 176.815 177.300 -0.013 0.000 1.256 428 P CA -0.465 62.628 63.100 -0.013 0.000 0.795 428 P CB 0.535 32.245 31.700 0.017 0.000 1.038 429 E N 0.298 120.490 120.200 -0.013 0.000 2.384 429 E HA 0.132 4.470 4.350 -0.020 0.000 0.266 429 E C 0.122 176.721 176.600 -0.002 0.000 1.012 429 E CA 0.225 56.617 56.400 -0.013 0.000 0.901 429 E CB 0.278 29.970 29.700 -0.015 0.000 0.967 429 E HN 0.306 nan 8.360 nan 0.000 0.435 430 S N 1.639 117.335 115.700 -0.005 0.000 2.585 430 S HA 0.269 4.726 4.470 -0.020 0.000 0.273 430 S C 0.468 175.058 174.600 -0.018 0.000 1.339 430 S CA -0.548 57.651 58.200 -0.002 0.000 1.028 430 S CB 0.754 63.951 63.200 -0.005 0.000 0.906 430 S HN 0.587 nan 8.310 nan 0.000 0.528 431 T N -0.237 114.306 114.554 -0.018 0.000 2.932 431 T HA 0.687 5.025 4.350 -0.020 0.000 0.289 431 T C -2.967 171.643 174.700 -0.150 0.000 1.039 431 T CA -2.026 60.039 62.100 -0.058 0.000 1.024 431 T CB 0.732 69.632 68.868 0.055 0.000 1.090 431 T HN 0.254 nan 8.240 nan 0.000 0.496 432 P HA 0.285 nan 4.420 nan 0.000 0.274 432 P C 1.022 178.135 177.300 -0.313 0.000 1.246 432 P CA -0.561 62.294 63.100 -0.407 0.000 0.795 432 P CB 0.548 31.845 31.700 -0.671 0.000 1.006 433 T N -2.930 111.543 114.554 -0.136 0.000 2.983 433 T HA 0.093 4.431 4.350 -0.020 0.000 0.250 433 T C 0.574 175.311 174.700 0.062 0.000 1.037 433 T CA 0.367 62.470 62.100 0.004 0.000 1.142 433 T CB -0.235 68.650 68.868 0.028 0.000 0.876 433 T HN 0.114 nan 8.240 nan 0.000 0.455 434 V N 2.028 121.944 119.914 0.002 0.000 2.350 434 V HA 0.375 4.483 4.120 -0.020 0.000 0.285 434 V C 0.098 176.225 176.094 0.055 0.000 1.014 434 V CA -1.037 61.313 62.300 0.084 0.000 0.831 434 V CB 0.771 32.621 31.823 0.044 0.000 1.000 434 V HN 0.275 nan 8.190 nan 0.000 0.433 435 Y N 4.155 124.500 120.300 0.074 0.000 2.153 435 Y HA 0.063 4.608 4.550 -0.009 0.000 0.289 435 Y C 1.361 177.319 175.900 0.097 0.000 1.127 435 Y CA 1.053 59.221 58.100 0.113 0.000 1.131 435 Y CB 0.149 38.749 38.460 0.233 0.000 0.995 435 Y HN 0.666 nan 8.280 nan 0.000 0.505 436 R N -1.408 119.238 120.500 0.244 0.000 2.741 436 R HA 0.451 4.779 4.340 -0.020 0.000 0.276 436 R C -1.466 174.884 176.300 0.082 0.000 1.028 436 R CA -1.034 55.150 56.100 0.140 0.000 0.865 436 R CB 1.274 31.668 30.300 0.157 0.000 1.268 436 R HN -0.116 nan 8.270 nan 0.000 0.475 437 R N 1.671 122.202 120.500 0.052 0.000 2.337 437 R HA 0.384 4.711 4.340 -0.020 0.000 0.319 437 R C -1.074 175.237 176.300 0.018 0.000 0.954 437 R CA -0.723 55.393 56.100 0.028 0.000 0.840 437 R CB 0.905 31.218 30.300 0.020 0.000 1.164 437 R HN 0.532 nan 8.270 nan 0.000 0.472 438 I N 3.047 123.620 120.570 0.005 0.000 2.472 438 I HA 0.249 4.407 4.170 -0.020 0.000 0.290 438 I C 0.120 176.235 176.117 -0.003 0.000 1.016 438 I CA 0.604 61.902 61.300 -0.003 0.000 1.348 438 I CB 1.699 39.688 38.000 -0.019 0.000 1.417 438 I HN 0.726 nan 8.210 nan 0.000 0.521 439 S N 3.720 119.419 115.700 -0.001 0.000 2.588 439 S HA 0.792 5.250 4.470 -0.020 0.000 0.269 439 S C -0.674 173.926 174.600 -0.000 0.000 1.157 439 S CA -0.801 57.398 58.200 -0.001 0.000 0.824 439 S CB 1.727 64.928 63.200 0.002 0.000 1.126 439 S HN 0.821 nan 8.310 nan 0.000 0.464 440 E N 0.000 120.200 120.200 0.000 0.000 2.725 440 E HA 0.000 4.338 4.350 -0.020 0.000 0.291 440 E CA 0.000 56.401 56.400 0.001 0.000 0.976 440 E CB 0.000 29.701 29.700 0.002 0.000 0.812 440 E HN 0.000 nan 8.360 nan 0.000 0.440