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 1qxo_1_A DATA FIRST_RESID 2 DATA SEQUENCE RYLTAGESHG PRLTAIIEGI PAGLPLTAED INEDLRRRQG GYGRGGRXKI DATA SEQUENCE ENDQVVFTSG VRHGKTTGAP ITXDVINKDH QKWLDIXSAE DIEDRLKSKR DATA SEQUENCE KITHPRPGHA DLVGGIKYRF DDLRNSLERS SARETTXRVA VGAVAKRLLA DATA SEQUENCE ELDXEIANHV VVFGGKEIDV PENLTVAEIK QRAAQSEVSI VNQEREQEIK DATA SEQUENCE DYIDQIKRDG DTIGGVVETV VGGVPVGLGS YVQWDRKLDA RLAQAVVSIN DATA SEQUENCE AFKGVEFGLG FEAGYRKGSQ VXDEILWSKE DGYTRRTNNL GGFEGGXTNG DATA SEQUENCE QPIVVRGVXK PIPTLYKPLX SVDIETHEPY KATVERSDPT ALPAAGXVXE DATA SEQUENCE AVVATVLAQE ILEKFSSDNL EELKEAVAKH RDYTKNY 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.410 176.300 0.184 0.000 0.893 2 R CA 0.000 56.145 56.100 0.076 0.000 0.921 2 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 3 Y N -1.192 119.108 120.300 -0.000 0.000 2.702 3 Y HA 0.728 5.305 4.550 0.045 0.000 0.336 3 Y C -2.018 173.882 175.900 0.000 0.000 1.203 3 Y CA -1.384 56.718 58.100 0.003 0.000 1.072 3 Y CB 1.422 39.886 38.460 0.006 0.000 1.327 3 Y HN 0.546 nan 8.280 nan 0.000 0.456 4 L N 2.216 123.522 121.223 0.138 0.000 2.401 4 L HA 0.777 5.162 4.340 0.074 0.000 0.266 4 L C -0.520 176.423 176.870 0.121 0.000 0.991 4 L CA -0.903 53.970 54.840 0.055 0.000 0.818 4 L CB 2.873 44.938 42.059 0.009 0.000 1.321 4 L HN 0.960 nan 8.230 nan 0.000 0.413 5 T N -0.347 114.267 114.554 0.100 0.000 2.925 5 T HA 0.934 5.328 4.350 0.074 0.000 0.285 5 T C -0.456 174.261 174.700 0.027 0.000 1.021 5 T CA -0.599 61.546 62.100 0.075 0.000 1.042 5 T CB 2.334 71.249 68.868 0.079 0.000 1.037 5 T HN 0.803 nan 8.240 nan 0.000 0.481 6 A N 0.245 123.068 122.820 0.005 0.000 2.609 6 A HA 1.015 5.380 4.320 0.074 0.000 0.291 6 A C 0.024 177.586 177.584 -0.037 0.000 1.096 6 A CA -0.358 51.669 52.037 -0.016 0.000 0.684 6 A CB 1.186 20.176 19.000 -0.017 0.000 1.282 6 A HN 2.359 nan 8.150 nan 0.000 0.412 7 G N 0.067 108.835 108.800 -0.054 0.000 2.335 7 G HA2 0.473 4.478 3.960 0.074 0.000 0.592 7 G HA3 0.473 4.478 3.960 0.074 0.000 0.592 7 G C -1.420 173.420 174.900 -0.100 0.000 1.442 7 G CA -0.607 44.445 45.100 -0.079 0.000 0.976 7 G HN 0.867 nan 8.290 nan 0.000 0.652 8 E N -0.190 119.931 120.200 -0.132 0.000 2.222 8 E HA 0.697 5.092 4.350 0.074 0.000 0.267 8 E C 1.226 177.680 176.600 -0.243 0.000 0.963 8 E CA -0.068 56.227 56.400 -0.175 0.000 0.837 8 E CB 1.783 31.378 29.700 -0.174 0.000 1.183 8 E HN 0.495 nan 8.360 nan 0.000 0.403 9 S N 0.638 116.118 115.700 -0.366 0.000 2.368 9 S HA -0.183 4.332 4.470 0.074 0.000 0.225 9 S C 0.583 174.789 174.600 -0.657 0.000 1.030 9 S CA 1.536 59.419 58.200 -0.529 0.000 0.999 9 S CB -0.192 62.557 63.200 -0.753 0.000 0.844 9 S HN 0.565 nan 8.310 nan 0.000 0.459 10 H N 0.074 118.928 119.070 -0.361 0.000 2.505 10 H HA 0.442 5.044 4.556 0.076 0.000 0.286 10 H C 0.968 176.223 175.328 -0.122 0.000 1.072 10 H CA -0.120 55.639 56.048 -0.482 0.000 1.141 10 H CB 0.159 29.067 29.762 -1.423 0.000 1.550 10 H HN 0.378 nan 8.280 nan 0.000 0.547 11 G N 1.414 110.156 108.800 -0.096 0.000 2.621 11 G HA2 0.060 4.064 3.960 0.074 0.000 0.271 11 G HA3 0.060 4.064 3.960 0.074 0.000 0.271 11 G C -1.261 173.382 174.900 -0.428 0.000 1.236 11 G CA -1.198 43.807 45.100 -0.159 0.000 0.958 11 G HN 0.002 nan 8.290 nan 0.000 0.512 12 P HA 0.016 nan 4.420 nan 0.000 0.217 12 P C 0.420 177.563 177.300 -0.261 0.000 1.151 12 P CA 1.091 63.752 63.100 -0.732 0.000 0.828 12 P CB 0.139 31.522 31.700 -0.528 0.000 0.788 13 R N -2.396 117.987 120.500 -0.194 0.000 2.741 13 R HA 0.549 4.934 4.340 0.074 0.000 0.276 13 R C -1.535 174.706 176.300 -0.097 0.000 1.028 13 R CA -0.922 55.110 56.100 -0.113 0.000 0.865 13 R CB 0.221 30.469 30.300 -0.087 0.000 1.268 13 R HN -0.192 nan 8.270 nan 0.000 0.475 14 L N 0.665 121.843 121.223 -0.075 0.000 2.331 14 L HA 0.748 5.133 4.340 0.074 0.000 0.275 14 L C -0.551 176.289 176.870 -0.051 0.000 1.022 14 L CA -0.916 53.886 54.840 -0.064 0.000 0.812 14 L CB 2.322 44.346 42.059 -0.059 0.000 1.257 14 L HN 0.772 nan 8.230 nan 0.000 0.435 15 T N 0.728 115.260 114.554 -0.037 0.000 2.916 15 T HA 0.774 5.169 4.350 0.074 0.000 0.305 15 T C -0.950 173.749 174.700 -0.001 0.000 1.119 15 T CA -0.649 61.437 62.100 -0.022 0.000 1.008 15 T CB 2.242 71.099 68.868 -0.019 0.000 1.129 15 T HN 0.749 nan 8.240 nan 0.000 0.480 16 A N 2.078 124.905 122.820 0.012 0.000 2.498 16 A HA 0.929 5.294 4.320 0.074 0.000 0.298 16 A C -1.480 176.138 177.584 0.057 0.000 1.075 16 A CA -0.724 51.339 52.037 0.042 0.000 0.714 16 A CB 1.099 20.121 19.000 0.038 0.000 1.299 16 A HN 0.798 nan 8.150 nan 0.000 0.407 17 I N 1.661 122.280 120.570 0.080 0.000 2.498 17 I HA 0.439 4.653 4.170 0.074 0.000 0.290 17 I C -0.964 175.224 176.117 0.118 0.000 1.032 17 I CA -0.264 61.084 61.300 0.080 0.000 1.073 17 I CB 1.976 40.011 38.000 0.058 0.000 1.251 17 I HN 0.501 nan 8.210 nan 0.000 0.426 18 I N 5.285 125.918 120.570 0.104 0.000 2.406 18 I HA 0.415 4.629 4.170 0.074 0.000 0.290 18 I C -0.299 175.867 176.117 0.082 0.000 0.999 18 I CA -0.589 60.784 61.300 0.122 0.000 1.124 18 I CB 1.767 39.813 38.000 0.078 0.000 1.289 18 I HN 0.501 nan 8.210 nan 0.000 0.441 19 E N 4.481 124.732 120.200 0.084 0.000 2.176 19 E HA 0.486 4.881 4.350 0.074 0.000 0.267 19 E C 0.329 176.956 176.600 0.046 0.000 0.893 19 E CA -0.284 56.145 56.400 0.049 0.000 0.761 19 E CB 1.919 31.641 29.700 0.036 0.000 1.133 19 E HN 0.873 nan 8.360 nan 0.000 0.409 20 G N 4.624 113.441 108.800 0.029 0.000 2.143 20 G HA2 -0.158 3.846 3.960 0.074 0.000 0.175 20 G HA3 -0.158 3.846 3.960 0.074 0.000 0.175 20 G C 0.155 175.069 174.900 0.023 0.000 1.004 20 G CA -0.228 44.886 45.100 0.024 0.000 0.671 20 G HN 0.428 nan 8.290 nan 0.000 0.512 21 I N 1.638 122.219 120.570 0.018 0.000 2.474 21 I HA 0.267 4.481 4.170 0.074 0.000 0.287 21 I C -1.574 174.543 176.117 0.000 0.000 1.048 21 I CA -2.379 58.927 61.300 0.010 0.000 1.383 21 I CB 0.491 38.492 38.000 0.001 0.000 1.412 21 I HN -0.100 nan 8.210 nan 0.000 0.531 22 P HA 0.061 nan 4.420 nan 0.000 0.267 22 P C -0.389 176.902 177.300 -0.014 0.000 1.200 22 P CA -0.230 62.868 63.100 -0.002 0.000 0.772 22 P CB 0.470 32.170 31.700 0.002 0.000 0.855 23 A N 2.394 125.205 122.820 -0.015 0.000 2.445 23 A HA 0.465 4.829 4.320 0.074 0.000 0.242 23 A C 1.450 179.020 177.584 -0.023 0.000 1.075 23 A CA 0.646 52.669 52.037 -0.023 0.000 0.777 23 A CB -1.078 17.911 19.000 -0.019 0.000 1.013 23 A HN 0.875 nan 8.150 nan 0.000 0.493 24 G N -0.378 108.405 108.800 -0.029 0.000 2.176 24 G HA2 -0.088 3.917 3.960 0.074 0.000 0.232 24 G HA3 -0.088 3.917 3.960 0.074 0.000 0.232 24 G C -0.026 174.859 174.900 -0.025 0.000 0.986 24 G CA 0.219 45.305 45.100 -0.023 0.000 0.643 24 G HN 1.504 nan 8.290 nan 0.000 0.522 25 L N 2.366 123.570 121.223 -0.032 0.000 2.281 25 L HA 0.660 5.045 4.340 0.074 0.000 0.285 25 L C -2.057 174.789 176.870 -0.039 0.000 1.074 25 L CA -2.242 52.579 54.840 -0.031 0.000 0.817 25 L CB 0.666 42.707 42.059 -0.030 0.000 1.168 25 L HN -0.111 nan 8.230 nan 0.000 0.434 26 P HA 0.261 nan 4.420 nan 0.000 0.267 26 P C -1.491 175.792 177.300 -0.028 0.000 1.205 26 P CA -0.034 63.051 63.100 -0.025 0.000 0.765 26 P CB 0.849 32.543 31.700 -0.010 0.000 0.828 27 L N 3.802 124.998 121.223 -0.045 0.000 2.565 27 L HA 0.598 4.983 4.340 0.074 0.000 0.261 27 L C -0.743 176.116 176.870 -0.019 0.000 0.932 27 L CA 0.018 54.836 54.840 -0.038 0.000 0.878 27 L CB 1.881 43.869 42.059 -0.118 0.000 1.333 27 L HN 0.482 nan 8.230 nan 0.000 0.409 28 T N 1.069 115.683 114.554 0.100 0.000 2.901 28 T HA 0.751 5.146 4.350 0.074 0.000 0.293 28 T C 0.940 175.849 174.700 0.349 0.000 1.084 28 T CA -0.183 62.029 62.100 0.187 0.000 1.008 28 T CB 1.578 70.511 68.868 0.109 0.000 1.170 28 T HN 0.810 nan 8.240 nan 0.000 0.509 29 A N 0.503 123.533 122.820 0.350 0.000 1.917 29 A HA -0.105 4.260 4.320 0.074 0.000 0.219 29 A C 2.140 179.761 177.584 0.063 0.000 1.182 29 A CA 2.333 54.453 52.037 0.139 0.000 0.633 29 A CB -1.229 17.793 19.000 0.037 0.000 0.819 29 A HN 0.972 nan 8.150 nan 0.000 0.448 30 E N 0.693 120.935 120.200 0.070 0.000 2.153 30 E HA -0.179 4.215 4.350 0.074 0.000 0.194 30 E C 1.311 177.938 176.600 0.044 0.000 0.988 30 E CA 1.538 57.963 56.400 0.041 0.000 0.811 30 E CB -0.358 29.365 29.700 0.038 0.000 0.746 30 E HN 0.568 nan 8.360 nan 0.000 0.466 31 D N -0.027 120.415 120.400 0.071 0.000 2.123 31 D HA -0.172 4.513 4.640 0.074 0.000 0.196 31 D C 2.018 178.347 176.300 0.049 0.000 0.992 31 D CA 1.380 55.417 54.000 0.062 0.000 0.833 31 D CB -0.162 40.688 40.800 0.083 0.000 0.954 31 D HN 0.354 nan 8.370 nan 0.000 0.455 32 I N 0.898 121.498 120.570 0.050 0.000 2.235 32 I HA -0.202 4.012 4.170 0.074 0.000 0.241 32 I C 1.925 178.032 176.117 -0.017 0.000 1.085 32 I CA 0.588 61.891 61.300 0.004 0.000 1.378 32 I CB -0.248 37.721 38.000 -0.051 0.000 1.076 32 I HN -0.117 nan 8.210 nan 0.000 0.415 33 N N 1.112 119.798 118.700 -0.023 0.000 2.137 33 N HA -0.215 4.570 4.740 0.074 0.000 0.190 33 N C 1.680 177.187 175.510 -0.006 0.000 1.017 33 N CA 1.328 54.365 53.050 -0.022 0.000 0.859 33 N CB -0.341 38.134 38.487 -0.020 0.000 1.002 33 N HN 0.432 nan 8.380 nan 0.000 0.428 34 E N 0.228 120.431 120.200 0.004 0.000 2.085 34 E HA -0.160 4.235 4.350 0.074 0.000 0.194 34 E C 1.062 177.668 176.600 0.009 0.000 0.994 34 E CA 1.132 57.538 56.400 0.010 0.000 0.801 34 E CB 0.004 29.712 29.700 0.015 0.000 0.743 34 E HN 0.334 nan 8.360 nan 0.000 0.453 35 D N 0.386 120.789 120.400 0.005 0.000 2.097 35 D HA -0.099 4.585 4.640 0.074 0.000 0.197 35 D C 2.050 178.350 176.300 0.000 0.000 0.984 35 D CA 0.690 54.693 54.000 0.004 0.000 0.826 35 D CB -0.217 40.583 40.800 -0.000 0.000 0.973 35 D HN 0.119 nan 8.370 nan 0.000 0.460 36 L N 0.444 121.661 121.223 -0.010 0.000 2.081 36 L HA -0.190 4.195 4.340 0.074 0.000 0.212 36 L C 2.549 179.418 176.870 -0.002 0.000 1.080 36 L CA 1.230 56.062 54.840 -0.013 0.000 0.754 36 L CB -0.320 41.722 42.059 -0.027 0.000 0.893 36 L HN 0.003 nan 8.230 nan 0.000 0.433 37 R N -0.225 120.277 120.500 0.003 0.000 2.075 37 R HA -0.119 4.265 4.340 0.074 0.000 0.232 37 R C 2.451 178.763 176.300 0.019 0.000 1.126 37 R CA 1.140 57.246 56.100 0.011 0.000 0.963 37 R CB -0.230 30.078 30.300 0.012 0.000 0.858 37 R HN 0.358 nan 8.270 nan 0.000 0.435 38 R N 0.095 120.608 120.500 0.021 0.000 2.081 38 R HA -0.110 4.274 4.340 0.074 0.000 0.235 38 R C 2.355 178.675 176.300 0.032 0.000 1.131 38 R CA 1.199 57.317 56.100 0.030 0.000 0.960 38 R CB -0.274 30.044 30.300 0.030 0.000 0.856 38 R HN 0.148 nan 8.270 nan 0.000 0.436 39 R N 0.972 121.486 120.500 0.023 0.000 2.148 39 R HA -0.108 4.277 4.340 0.074 0.000 0.227 39 R C 1.770 178.086 176.300 0.026 0.000 1.103 39 R CA 1.289 57.403 56.100 0.024 0.000 0.983 39 R CB 0.121 30.428 30.300 0.011 0.000 0.874 39 R HN 0.348 nan 8.270 nan 0.000 0.451 40 Q N -0.627 119.187 119.800 0.023 0.000 2.378 40 Q HA 0.041 4.426 4.340 0.074 0.000 0.205 40 Q C 0.766 176.785 176.000 0.032 0.000 0.954 40 Q CA 0.593 56.410 55.803 0.024 0.000 0.901 40 Q CB 0.507 29.256 28.738 0.018 0.000 0.981 40 Q HN 0.302 nan 8.270 nan 0.000 0.483 41 G N -0.300 108.525 108.800 0.040 0.000 2.525 41 G HA2 0.496 4.500 3.960 0.074 0.000 0.287 41 G HA3 0.496 4.500 3.960 0.074 0.000 0.287 41 G C -0.252 174.690 174.900 0.070 0.000 1.350 41 G CA 0.167 45.298 45.100 0.053 0.000 1.039 41 G HN 0.250 nan 8.290 nan 0.000 0.513 42 G N -2.255 106.603 108.800 0.098 0.000 3.367 42 G HA2 0.126 4.131 3.960 0.074 0.000 0.686 42 G HA3 0.126 4.131 3.960 0.074 0.000 0.686 42 G C -0.593 174.393 174.900 0.142 0.000 1.146 42 G CA -0.336 44.848 45.100 0.139 0.000 0.913 42 G HN 1.056 nan 8.290 nan 0.000 0.554 43 Y N 2.068 122.414 120.300 0.076 0.000 2.717 43 Y HA 0.333 4.927 4.550 0.073 0.000 0.330 43 Y C 1.680 177.613 175.900 0.056 0.000 1.217 43 Y CA 2.042 60.170 58.100 0.048 0.000 1.506 43 Y CB 0.899 39.373 38.460 0.023 0.000 1.268 43 Y HN 2.178 nan 8.280 nan 0.000 0.561 44 G N 4.473 112.991 108.800 -0.471 0.000 2.278 44 G HA2 -0.205 3.800 3.960 0.074 0.000 0.210 44 G HA3 -0.205 3.800 3.960 0.074 0.000 0.210 44 G C 0.156 174.970 174.900 -0.142 0.000 1.000 44 G CA -0.300 44.646 45.100 -0.256 0.000 0.635 44 G HN 0.597 nan 8.290 nan 0.000 0.495 45 R N 1.010 121.452 120.500 -0.097 0.000 2.308 45 R HA 0.539 4.924 4.340 0.074 0.000 0.305 45 R C 0.983 177.242 176.300 -0.069 0.000 1.053 45 R CA 0.481 56.554 56.100 -0.045 0.000 0.957 45 R CB 1.431 31.730 30.300 -0.002 0.000 1.022 45 R HN 0.313 nan 8.270 nan 0.000 0.461 46 G N 1.280 110.053 108.800 -0.045 0.000 3.069 46 G HA2 0.282 4.287 3.960 0.074 0.000 0.205 46 G HA3 0.282 4.287 3.960 0.074 0.000 0.205 46 G C 0.861 175.754 174.900 -0.012 0.000 1.771 46 G CA 0.207 45.280 45.100 -0.044 0.000 0.739 46 G HN 0.630 nan 8.290 nan 0.000 0.784 47 G N 1.025 109.824 108.800 -0.002 0.000 4.004 47 G HA2 -0.342 3.662 3.960 0.074 0.000 0.252 47 G HA3 -0.342 3.662 3.960 0.074 0.000 0.252 47 G C 1.194 176.114 174.900 0.032 0.000 0.862 47 G CA 1.922 47.033 45.100 0.018 0.000 0.721 47 G HN 0.725 nan 8.290 nan 0.000 1.453 51 I N 1.557 122.146 120.570 0.031 0.000 2.206 51 I HA 0.016 4.231 4.170 0.074 0.000 0.239 51 I C 0.601 176.741 176.117 0.038 0.000 1.078 51 I CA 0.271 61.594 61.300 0.038 0.000 1.367 51 I CB -0.004 38.030 38.000 0.056 0.000 1.078 51 I HN 0.270 nan 8.210 nan 0.000 0.413 52 E N 2.821 123.045 120.200 0.040 0.000 2.413 52 E HA -0.011 4.383 4.350 0.074 0.000 0.263 52 E C -0.409 176.203 176.600 0.021 0.000 1.015 52 E CA 0.305 56.724 56.400 0.032 0.000 0.916 52 E CB 0.248 29.965 29.700 0.028 0.000 0.947 52 E HN 0.141 nan 8.360 nan 0.000 0.440 53 N N 3.049 121.758 118.700 0.015 0.000 2.762 53 N HA 0.046 4.830 4.740 0.074 0.000 0.252 53 N C -1.469 174.041 175.510 -0.001 0.000 1.269 53 N CA -0.465 52.590 53.050 0.009 0.000 0.799 53 N CB 0.360 38.852 38.487 0.010 0.000 1.173 53 N HN 0.105 nan 8.380 nan 0.000 0.516 54 D N 2.037 122.433 120.400 -0.006 0.000 2.382 54 D HA 0.105 4.789 4.640 0.074 0.000 0.259 54 D C -0.064 176.218 176.300 -0.030 0.000 1.224 54 D CA 0.845 54.834 54.000 -0.019 0.000 0.894 54 D CB 0.710 41.498 40.800 -0.020 0.000 1.127 54 D HN 0.469 nan 8.370 nan 0.000 0.487 55 Q N 0.547 120.321 119.800 -0.043 0.000 2.359 55 Q HA 0.490 4.875 4.340 0.074 0.000 0.274 55 Q C -0.905 175.035 176.000 -0.100 0.000 1.074 55 Q CA -0.956 54.810 55.803 -0.061 0.000 0.810 55 Q CB 3.061 31.773 28.738 -0.044 0.000 1.342 55 Q HN 0.222 nan 8.270 nan 0.000 0.427 56 V N 1.933 121.753 119.914 -0.156 0.000 2.743 56 V HA 0.456 4.621 4.120 0.074 0.000 0.301 56 V C -0.809 175.115 176.094 -0.282 0.000 1.057 56 V CA -0.330 61.819 62.300 -0.251 0.000 1.006 56 V CB 1.688 33.272 31.823 -0.398 0.000 1.024 56 V HN 0.565 nan 8.190 nan 0.000 0.473 57 V N 6.244 125.996 119.914 -0.270 0.000 2.487 57 V HA 0.460 4.624 4.120 0.074 0.000 0.298 57 V C -0.620 175.341 176.094 -0.221 0.000 1.028 57 V CA -0.614 61.568 62.300 -0.197 0.000 0.860 57 V CB 1.418 33.193 31.823 -0.081 0.000 0.991 57 V HN 0.688 nan 8.190 nan 0.000 0.427 58 F N 2.996 122.944 119.950 -0.003 0.000 2.410 58 F HA 0.439 5.008 4.527 0.071 0.000 0.348 58 F C 1.448 177.244 175.800 -0.006 0.000 1.106 58 F CA -0.237 57.760 58.000 -0.005 0.000 1.163 58 F CB 1.763 40.760 39.000 -0.005 0.000 1.129 58 F HN 0.627 nan 8.300 nan 0.000 0.516 59 T N -2.484 112.185 114.554 0.192 0.000 3.043 59 T HA 0.318 4.713 4.350 0.074 0.000 0.272 59 T C 0.081 174.827 174.700 0.076 0.000 0.990 59 T CA 0.294 62.455 62.100 0.101 0.000 0.897 59 T CB -0.177 68.725 68.868 0.057 0.000 1.111 59 T HN 0.528 nan 8.240 nan 0.000 0.529 60 S N -1.130 114.623 115.700 0.089 0.000 2.567 60 S HA 0.594 5.109 4.470 0.074 0.000 0.270 60 S C 0.701 175.298 174.600 -0.005 0.000 1.152 60 S CA -0.050 58.168 58.200 0.029 0.000 0.835 60 S CB 1.071 64.287 63.200 0.026 0.000 1.115 60 S HN 1.311 nan 8.310 nan 0.000 0.459 61 G N -0.451 108.322 108.800 -0.045 0.000 2.179 61 G HA2 -0.174 3.831 3.960 0.074 0.000 0.260 61 G HA3 -0.174 3.831 3.960 0.074 0.000 0.260 61 G C -0.086 174.727 174.900 -0.145 0.000 0.977 61 G CA 0.180 45.235 45.100 -0.074 0.000 0.641 61 G HN 1.644 nan 8.290 nan 0.000 0.533 62 V N 0.434 120.230 119.914 -0.197 0.000 2.525 62 V HA 0.762 4.927 4.120 0.074 0.000 0.299 62 V C 0.115 176.088 176.094 -0.201 0.000 1.034 62 V CA -0.754 61.375 62.300 -0.286 0.000 0.863 62 V CB 1.850 33.309 31.823 -0.606 0.000 0.999 62 V HN 0.480 nan 8.190 nan 0.000 0.423 63 R N 2.590 122.982 120.500 -0.180 0.000 2.538 63 R HA 0.501 4.886 4.340 0.074 0.000 0.292 63 R C -0.071 176.150 176.300 -0.131 0.000 1.008 63 R CA -0.578 55.391 56.100 -0.218 0.000 0.896 63 R CB 0.731 30.867 30.300 -0.273 0.000 1.187 63 R HN 0.982 nan 8.270 nan 0.000 0.440 64 H N 2.710 121.755 119.070 -0.040 0.000 2.741 64 H HA -0.228 4.372 4.556 0.074 0.000 0.305 64 H C 0.854 176.160 175.328 -0.037 0.000 1.169 64 H CA 0.741 56.772 56.048 -0.029 0.000 1.144 64 H CB -0.789 28.960 29.762 -0.022 0.000 1.397 64 H HN 1.144 nan 8.280 nan 0.000 0.409 65 G N -0.493 108.335 108.800 0.046 0.000 2.176 65 G HA2 -0.299 3.706 3.960 0.074 0.000 0.253 65 G HA3 -0.299 3.706 3.960 0.074 0.000 0.253 65 G C 0.129 175.004 174.900 -0.041 0.000 0.979 65 G CA 0.545 45.645 45.100 0.001 0.000 0.641 65 G HN 0.496 nan 8.290 nan 0.000 0.530 66 K N 0.579 120.944 120.400 -0.059 0.000 2.435 66 K HA 0.593 4.958 4.320 0.074 0.000 0.251 66 K C 0.432 176.964 176.600 -0.114 0.000 0.954 66 K CA -0.195 56.049 56.287 -0.072 0.000 0.820 66 K CB 1.841 34.320 32.500 -0.035 0.000 1.292 66 K HN 0.268 nan 8.250 nan 0.000 0.436 67 T N -1.813 112.675 114.554 -0.109 0.000 2.868 67 T HA 0.070 4.465 4.350 0.074 0.000 0.292 67 T C 1.105 175.757 174.700 -0.081 0.000 1.028 67 T CA -0.232 61.798 62.100 -0.116 0.000 1.059 67 T CB 0.957 69.769 68.868 -0.094 0.000 0.991 67 T HN 0.730 nan 8.240 nan 0.000 0.531 68 T N -2.941 111.567 114.554 -0.077 0.000 3.054 68 T HA 0.471 4.866 4.350 0.074 0.000 0.255 68 T C 1.691 176.367 174.700 -0.040 0.000 1.035 68 T CA 0.368 62.433 62.100 -0.057 0.000 0.941 68 T CB -0.313 68.517 68.868 -0.064 0.000 1.026 68 T HN 1.672 nan 8.240 nan 0.000 0.533 69 G N 1.228 110.005 108.800 -0.037 0.000 2.195 69 G HA2 -0.072 3.933 3.960 0.074 0.000 0.246 69 G HA3 -0.072 3.933 3.960 0.074 0.000 0.246 69 G C 0.437 175.326 174.900 -0.018 0.000 0.984 69 G CA -0.081 45.006 45.100 -0.022 0.000 0.633 69 G HN 1.154 nan 8.290 nan 0.000 0.525 70 A N 0.634 123.439 122.820 -0.025 0.000 2.259 70 A HA 0.772 5.137 4.320 0.074 0.000 0.278 70 A C -1.844 175.735 177.584 -0.009 0.000 1.107 70 A CA -0.794 51.233 52.037 -0.016 0.000 0.828 70 A CB 0.111 19.098 19.000 -0.022 0.000 1.111 70 A HN 0.179 nan 8.150 nan 0.000 0.498 71 P HA 0.188 nan 4.420 nan 0.000 0.265 71 P C -0.924 176.387 177.300 0.019 0.000 1.193 71 P CA 0.653 63.763 63.100 0.016 0.000 0.765 71 P CB 0.163 31.875 31.700 0.020 0.000 0.823 72 I N 2.543 123.135 120.570 0.035 0.000 2.353 72 I HA 0.252 4.467 4.170 0.074 0.000 0.293 72 I C 0.791 176.968 176.117 0.100 0.000 0.992 72 I CA -0.026 61.309 61.300 0.058 0.000 1.268 72 I CB 1.282 39.317 38.000 0.058 0.000 1.387 72 I HN 0.270 nan 8.210 nan 0.000 0.478 76 V N 2.361 122.230 119.914 -0.074 0.000 2.482 76 V HA 0.359 4.523 4.120 0.074 0.000 0.295 76 V C 0.076 176.139 176.094 -0.053 0.000 1.026 76 V CA -0.788 61.471 62.300 -0.068 0.000 0.856 76 V CB 1.564 33.348 31.823 -0.065 0.000 1.001 76 V HN 0.460 nan 8.190 nan 0.000 0.424 77 I N 3.862 124.407 120.570 -0.041 0.000 2.696 77 I HA 0.187 4.402 4.170 0.074 0.000 0.284 77 I C 0.421 176.530 176.117 -0.013 0.000 1.129 77 I CA 0.174 61.457 61.300 -0.028 0.000 1.410 77 I CB 0.796 38.790 38.000 -0.011 0.000 1.399 77 I HN 0.580 nan 8.210 nan 0.000 0.579 78 N N 6.079 124.777 118.700 -0.004 0.000 2.500 78 N HA 0.154 4.938 4.740 0.074 0.000 0.236 78 N C 0.893 176.460 175.510 0.094 0.000 1.022 78 N CA -0.300 52.770 53.050 0.033 0.000 0.935 78 N CB 1.336 39.836 38.487 0.021 0.000 1.147 78 N HN 0.399 nan 8.380 nan 0.000 0.512 79 K N 0.776 121.225 120.400 0.082 0.000 2.097 79 K HA -0.171 4.193 4.320 0.074 0.000 0.206 79 K C 0.670 177.356 176.600 0.144 0.000 1.049 79 K CA 1.150 57.495 56.287 0.097 0.000 0.933 79 K CB 0.171 32.712 32.500 0.067 0.000 0.717 79 K HN 0.377 nan 8.250 nan 0.000 0.442 80 D N 0.358 120.863 120.400 0.174 0.000 2.309 80 D HA -0.169 4.516 4.640 0.074 0.000 0.212 80 D C 1.691 178.214 176.300 0.372 0.000 0.968 80 D CA 0.754 54.906 54.000 0.254 0.000 0.882 80 D CB 0.002 40.973 40.800 0.285 0.000 0.918 80 D HN 0.223 nan 8.370 nan 0.000 0.503 81 H N 0.047 119.248 119.070 0.218 0.000 2.457 81 H HA -0.083 4.518 4.556 0.075 0.000 0.297 81 H C 1.738 177.213 175.328 0.246 0.000 1.092 81 H CA 1.383 57.577 56.048 0.243 0.000 1.309 81 H CB 0.040 29.873 29.762 0.119 0.000 1.382 81 H HN 0.083 nan 8.280 nan 0.000 0.535 82 Q N 0.729 120.573 119.800 0.074 0.000 2.152 82 Q HA -0.165 4.220 4.340 0.074 0.000 0.206 82 Q C 1.815 177.759 176.000 -0.094 0.000 0.985 82 Q CA 1.876 57.660 55.803 -0.032 0.000 0.863 82 Q CB -0.257 28.495 28.738 0.025 0.000 0.904 82 Q HN 0.783 nan 8.270 nan 0.000 0.422 83 K N -2.066 118.293 120.400 -0.069 0.000 2.505 83 K HA -0.036 4.328 4.320 0.074 0.000 0.192 83 K C 0.322 176.649 176.600 -0.456 0.000 1.025 83 K CA 0.282 56.404 56.287 -0.274 0.000 1.086 83 K CB -0.029 32.266 32.500 -0.343 0.000 0.840 83 K HN 0.139 nan 8.250 nan 0.000 0.514 84 W N 0.801 121.964 121.300 -0.229 0.000 2.252 84 W HA 0.358 5.064 4.660 0.077 0.000 0.338 84 W C 0.856 177.219 176.519 -0.260 0.000 0.914 84 W CA -0.699 56.528 57.345 -0.196 0.000 1.754 84 W CB 0.135 29.543 29.460 -0.088 0.000 1.135 84 W HN -0.133 nan 8.180 nan 0.000 0.531 85 L N 1.045 122.157 121.223 -0.184 0.000 2.043 85 L HA -0.298 4.086 4.340 0.074 0.000 0.212 85 L C 2.383 179.253 176.870 0.000 0.000 1.075 85 L CA 1.986 56.732 54.840 -0.156 0.000 0.752 85 L CB -0.603 41.383 42.059 -0.122 0.000 0.891 85 L HN 0.071 nan 8.230 nan 0.000 0.432 86 D N 0.360 120.758 120.400 -0.004 0.000 2.091 86 D HA -0.085 4.600 4.640 0.074 0.000 0.199 86 D C 1.316 177.650 176.300 0.056 0.000 0.980 86 D CA 0.626 54.636 54.000 0.017 0.000 0.831 86 D CB -0.592 40.200 40.800 -0.013 0.000 0.987 86 D HN 0.233 nan 8.370 nan 0.000 0.460 90 A N 2.501 125.349 122.820 0.047 0.000 1.972 90 A HA 0.124 4.488 4.320 0.074 0.000 0.219 90 A C 1.023 178.620 177.584 0.021 0.000 1.169 90 A CA 1.445 53.496 52.037 0.023 0.000 0.635 90 A CB -0.717 18.291 19.000 0.015 0.000 0.810 90 A HN 0.939 nan 8.150 nan 0.000 0.446 91 E N 0.863 121.078 120.200 0.026 0.000 2.345 91 E HA 0.252 4.646 4.350 0.074 0.000 0.259 91 E C -1.072 175.540 176.600 0.020 0.000 1.117 91 E CA -0.850 55.562 56.400 0.020 0.000 0.913 91 E CB 0.369 30.081 29.700 0.020 0.000 1.057 91 E HN 0.174 nan 8.360 nan 0.000 0.432 92 D N 0.351 120.761 120.400 0.016 0.000 2.357 92 D HA 0.345 5.029 4.640 0.074 0.000 0.242 92 D C 0.071 176.380 176.300 0.014 0.000 1.153 92 D CA -0.266 53.743 54.000 0.015 0.000 0.918 92 D CB 0.446 41.254 40.800 0.013 0.000 1.181 92 D HN 0.536 nan 8.370 nan 0.000 0.435 93 I N -2.339 118.238 120.570 0.013 0.000 3.264 93 I HA 0.459 4.674 4.170 0.074 0.000 0.315 93 I C -0.513 175.609 176.117 0.008 0.000 1.154 93 I CA -1.067 60.239 61.300 0.010 0.000 0.962 93 I CB 1.609 39.616 38.000 0.011 0.000 1.265 93 I HN 0.080 nan 8.210 nan 0.000 0.463 94 E N 1.755 121.958 120.200 0.005 0.000 2.502 94 E HA -0.101 4.293 4.350 0.074 0.000 0.261 94 E C -0.147 176.455 176.600 0.003 0.000 0.974 94 E CA 0.583 56.984 56.400 0.003 0.000 0.936 94 E CB 0.650 30.350 29.700 -0.000 0.000 0.926 94 E HN 0.726 nan 8.360 nan 0.000 0.459 95 D N 2.624 123.026 120.400 0.004 0.000 2.158 95 D HA -0.216 4.468 4.640 0.074 0.000 0.197 95 D C 1.947 178.248 176.300 0.002 0.000 0.995 95 D CA 1.766 55.768 54.000 0.004 0.000 0.846 95 D CB 0.153 40.955 40.800 0.004 0.000 0.941 95 D HN 0.509 nan 8.370 nan 0.000 0.456 96 R N 0.039 120.539 120.500 -0.001 0.000 2.293 96 R HA -0.060 4.324 4.340 0.074 0.000 0.219 96 R C 1.574 177.871 176.300 -0.005 0.000 1.091 96 R CA 0.889 56.987 56.100 -0.003 0.000 1.004 96 R CB -0.366 29.931 30.300 -0.005 0.000 0.865 96 R HN 0.291 nan 8.270 nan 0.000 0.469 97 L N 0.132 121.353 121.223 -0.003 0.000 2.590 97 L HA 0.193 4.578 4.340 0.074 0.000 0.227 97 L C 1.689 178.558 176.870 -0.000 0.000 1.099 97 L CA 0.209 55.046 54.840 -0.005 0.000 0.872 97 L CB 0.128 42.184 42.059 -0.005 0.000 1.088 97 L HN 0.067 nan 8.230 nan 0.000 0.479 98 K N -0.265 120.137 120.400 0.003 0.000 2.439 98 K HA 0.023 4.387 4.320 0.074 0.000 0.197 98 K C 1.770 178.375 176.600 0.007 0.000 1.041 98 K CA 0.490 56.782 56.287 0.008 0.000 0.970 98 K CB 0.123 32.627 32.500 0.008 0.000 0.773 98 K HN 0.061 nan 8.250 nan 0.000 0.479 99 S N 0.995 116.696 115.700 0.002 0.000 2.603 99 S HA -0.003 4.511 4.470 0.074 0.000 0.220 99 S C 0.411 175.012 174.600 0.002 0.000 0.967 99 S CA 0.056 58.257 58.200 0.002 0.000 0.920 99 S CB 0.017 63.216 63.200 -0.003 0.000 0.773 99 S HN 0.219 nan 8.310 nan 0.000 0.529 100 K N 2.049 122.450 120.400 0.001 0.000 2.436 100 K HA -0.002 4.363 4.320 0.074 0.000 0.282 100 K C 0.048 176.658 176.600 0.018 0.000 1.044 100 K CA 0.074 56.358 56.287 -0.005 0.000 1.028 100 K CB 0.178 32.669 32.500 -0.015 0.000 0.919 100 K HN -0.130 nan 8.250 nan 0.000 0.474 101 R N 1.073 121.579 120.500 0.011 0.000 3.863 101 R HA -0.208 4.176 4.340 0.074 0.000 0.313 101 R C -0.415 175.926 176.300 0.069 0.000 1.202 101 R CA 0.921 57.048 56.100 0.045 0.000 0.852 101 R CB -2.227 28.126 30.300 0.090 0.000 1.292 101 R HN 0.798 nan 8.270 nan 0.000 0.519 102 K N 1.248 121.671 120.400 0.038 0.000 2.448 102 K HA 0.150 4.514 4.320 0.074 0.000 0.278 102 K C 0.221 176.841 176.600 0.032 0.000 1.009 102 K CA 0.211 56.514 56.287 0.027 0.000 0.995 102 K CB 0.354 32.860 32.500 0.009 0.000 0.917 102 K HN 0.175 nan 8.250 nan 0.000 0.481 103 I N 3.922 124.507 120.570 0.026 0.000 2.354 103 I HA 0.118 4.333 4.170 0.074 0.000 0.292 103 I C 0.833 176.948 176.117 -0.003 0.000 0.989 103 I CA -0.501 60.821 61.300 0.036 0.000 1.188 103 I CB 1.799 39.826 38.000 0.046 0.000 1.342 103 I HN 0.795 nan 8.210 nan 0.000 0.457 104 T N -0.356 114.166 114.554 -0.053 0.000 3.209 104 T HA 0.251 4.646 4.350 0.074 0.000 0.295 104 T C -0.013 174.417 174.700 -0.451 0.000 0.977 104 T CA -0.248 61.723 62.100 -0.215 0.000 0.922 104 T CB -0.391 68.316 68.868 -0.267 0.000 1.152 104 T HN 0.539 nan 8.240 nan 0.000 0.527 105 H N 3.324 122.346 119.070 -0.081 0.000 2.697 105 H HA 0.454 5.055 4.556 0.074 0.000 0.270 105 H C -2.676 172.732 175.328 0.134 0.000 1.188 105 H CA -1.620 54.379 56.048 -0.082 0.000 1.322 105 H CB 1.170 30.682 29.762 -0.416 0.000 1.405 105 H HN 0.214 nan 8.280 nan 0.000 0.502 106 P HA 0.067 nan 4.420 nan 0.000 0.271 106 P C -0.376 177.064 177.300 0.233 0.000 1.216 106 P CA -0.298 62.924 63.100 0.203 0.000 0.776 106 P CB 1.306 33.106 31.700 0.167 0.000 0.881 107 R N 3.699 124.300 120.500 0.167 0.000 2.265 107 R HA 0.371 4.756 4.340 0.074 0.000 0.314 107 R C -2.035 174.374 176.300 0.181 0.000 1.053 107 R CA -1.834 54.362 56.100 0.161 0.000 0.931 107 R CB -0.170 30.177 30.300 0.078 0.000 1.024 107 R HN 0.387 nan 8.270 nan 0.000 0.457 108 P HA -0.019 nan 4.420 nan 0.000 0.266 108 P C 0.705 178.079 177.300 0.124 0.000 1.195 108 P CA 0.686 63.846 63.100 0.099 0.000 0.768 108 P CB 0.783 32.512 31.700 0.048 0.000 0.838 109 G N 0.280 109.130 108.800 0.082 0.000 2.234 109 G HA2 -0.221 3.784 3.960 0.074 0.000 0.260 109 G HA3 -0.221 3.784 3.960 0.074 0.000 0.260 109 G C 0.426 175.314 174.900 -0.020 0.000 0.987 109 G CA -0.086 45.032 45.100 0.030 0.000 0.625 109 G HN 0.644 nan 8.290 nan 0.000 0.532 110 H N -0.672 118.431 119.070 0.055 0.000 2.585 110 H HA 0.607 5.208 4.556 0.075 0.000 0.338 110 H C 1.532 176.901 175.328 0.069 0.000 1.295 110 H CA 0.077 56.163 56.048 0.062 0.000 1.356 110 H CB 1.529 31.333 29.762 0.071 0.000 1.736 110 H HN 0.219 nan 8.280 nan 0.000 0.629 111 A N 0.485 123.442 122.820 0.229 0.000 2.167 111 A HA -0.089 4.276 4.320 0.074 0.000 0.214 111 A C 1.411 179.105 177.584 0.183 0.000 1.151 111 A CA 0.601 52.742 52.037 0.172 0.000 0.735 111 A CB -0.203 18.898 19.000 0.168 0.000 0.802 111 A HN 0.626 nan 8.150 nan 0.000 0.467 112 D N 0.324 120.842 120.400 0.197 0.000 2.205 112 D HA -0.235 4.449 4.640 0.074 0.000 0.190 112 D C 1.786 178.187 176.300 0.168 0.000 1.002 112 D CA 1.745 55.847 54.000 0.170 0.000 0.848 112 D CB -0.705 40.178 40.800 0.139 0.000 0.975 112 D HN 0.396 nan 8.370 nan 0.000 0.449 113 L N 0.642 121.950 121.223 0.142 0.000 2.027 113 L HA -0.111 4.274 4.340 0.074 0.000 0.206 113 L C 2.298 179.228 176.870 0.099 0.000 1.074 113 L CA 1.353 56.264 54.840 0.119 0.000 0.745 113 L CB -0.540 41.582 42.059 0.104 0.000 0.898 113 L HN -0.072 nan 8.230 nan 0.000 0.433 114 V N 0.280 120.245 119.914 0.087 0.000 2.407 114 V HA -0.191 3.974 4.120 0.074 0.000 0.248 114 V C 2.615 178.734 176.094 0.042 0.000 1.055 114 V CA 1.692 64.021 62.300 0.048 0.000 1.049 114 V CB -1.568 30.279 31.823 0.039 0.000 0.662 114 V HN 0.649 nan 8.190 nan 0.000 0.455 115 G N 0.154 109.027 108.800 0.123 0.000 2.421 115 G HA2 -0.161 3.843 3.960 0.074 0.000 0.216 115 G HA3 -0.161 3.843 3.960 0.074 0.000 0.216 115 G C 1.618 176.611 174.900 0.156 0.000 1.171 115 G CA 0.876 46.099 45.100 0.205 0.000 0.775 115 G HN 0.586 nan 8.290 nan 0.000 0.543 116 G N 0.565 109.497 108.800 0.219 0.000 2.471 116 G HA2 -0.066 3.939 3.960 0.074 0.000 0.219 116 G HA3 -0.066 3.939 3.960 0.074 0.000 0.219 116 G C 1.700 176.598 174.900 -0.003 0.000 1.125 116 G CA 0.632 45.845 45.100 0.188 0.000 0.775 116 G HN 0.463 nan 8.290 nan 0.000 0.548 117 I N -0.015 120.546 120.570 -0.015 0.000 2.235 117 I HA -0.053 4.162 4.170 0.074 0.000 0.241 117 I C 2.626 178.652 176.117 -0.152 0.000 1.085 117 I CA 1.140 62.405 61.300 -0.058 0.000 1.378 117 I CB -0.197 37.785 38.000 -0.031 0.000 1.076 117 I HN 0.089 nan 8.210 nan 0.000 0.415 118 K N 0.918 121.183 120.400 -0.225 0.000 2.020 118 K HA -0.222 4.142 4.320 0.074 0.000 0.212 118 K C 1.721 178.010 176.600 -0.520 0.000 1.050 118 K CA 2.042 58.084 56.287 -0.408 0.000 0.929 118 K CB -0.221 31.919 32.500 -0.600 0.000 0.714 118 K HN 0.296 nan 8.250 nan 0.000 0.443 119 Y N 0.328 120.363 120.300 -0.441 0.000 2.468 119 Y HA 0.238 4.832 4.550 0.073 0.000 0.268 119 Y C -0.196 175.292 175.900 -0.686 0.000 1.177 119 Y CA -0.394 57.294 58.100 -0.686 0.000 1.265 119 Y CB 0.436 38.173 38.460 -1.206 0.000 1.103 119 Y HN 0.028 nan 8.280 nan 0.000 0.522 120 R N 0.039 120.349 120.500 -0.317 0.000 3.264 120 R HA -0.211 4.173 4.340 0.074 0.000 0.251 120 R C -1.117 175.160 176.300 -0.037 0.000 0.971 120 R CA 0.392 56.411 56.100 -0.135 0.000 0.658 120 R CB -2.693 27.568 30.300 -0.065 0.000 1.095 120 R HN 0.317 nan 8.270 nan 0.000 0.443 121 F N -0.259 119.741 119.950 0.082 0.000 2.377 121 F HA 0.155 4.726 4.527 0.073 0.000 0.328 121 F C 1.795 177.615 175.800 0.034 0.000 1.094 121 F CA -0.850 57.186 58.000 0.060 0.000 1.093 121 F CB 0.852 39.892 39.000 0.067 0.000 1.214 121 F HN -0.055 nan 8.300 nan 0.000 0.518 122 D N -0.337 120.198 120.400 0.225 0.000 2.355 122 D HA -0.039 4.646 4.640 0.074 0.000 0.206 122 D C -0.146 176.202 176.300 0.079 0.000 1.010 122 D CA 0.974 55.040 54.000 0.110 0.000 0.875 122 D CB 0.123 40.962 40.800 0.065 0.000 0.966 122 D HN 0.349 nan 8.370 nan 0.000 0.512 123 D N 0.649 121.095 120.400 0.077 0.000 2.453 123 D HA 0.156 4.840 4.640 0.074 0.000 0.238 123 D C 1.081 177.357 176.300 -0.041 0.000 1.088 123 D CA -0.368 53.633 54.000 0.002 0.000 0.854 123 D CB 1.118 41.894 40.800 -0.040 0.000 1.076 123 D HN -0.110 nan 8.370 nan 0.000 0.533 124 L N 3.280 124.513 121.223 0.016 0.000 2.622 124 L HA 0.032 4.417 4.340 0.074 0.000 0.233 124 L C 2.298 179.141 176.870 -0.045 0.000 1.156 124 L CA 0.217 55.082 54.840 0.042 0.000 0.866 124 L CB -0.162 41.949 42.059 0.086 0.000 0.980 124 L HN 0.374 nan 8.230 nan 0.000 0.448 125 R N 0.828 121.278 120.500 -0.083 0.000 2.120 125 R HA -0.147 4.237 4.340 0.074 0.000 0.234 125 R C 1.775 177.949 176.300 -0.210 0.000 1.123 125 R CA 1.304 57.348 56.100 -0.094 0.000 0.975 125 R CB -0.002 30.268 30.300 -0.050 0.000 0.866 125 R HN 0.393 nan 8.270 nan 0.000 0.446 126 N N -0.026 118.413 118.700 -0.436 0.000 2.520 126 N HA -0.124 4.660 4.740 0.074 0.000 0.185 126 N C 1.413 176.605 175.510 -0.531 0.000 1.068 126 N CA 1.123 53.746 53.050 -0.712 0.000 0.911 126 N CB 0.074 37.712 38.487 -1.415 0.000 0.961 126 N HN 0.198 nan 8.380 nan 0.000 0.446 127 S N 0.472 116.045 115.700 -0.212 0.000 2.412 127 S HA 0.147 4.662 4.470 0.074 0.000 0.223 127 S C 1.790 176.420 174.600 0.050 0.000 1.048 127 S CA -0.199 58.083 58.200 0.136 0.000 0.954 127 S CB -0.114 63.269 63.200 0.304 0.000 0.840 127 S HN 0.288 nan 8.310 nan 0.000 0.503 128 L N 1.583 122.808 121.223 0.003 0.000 2.079 128 L HA -0.059 4.325 4.340 0.074 0.000 0.210 128 L C 2.373 179.204 176.870 -0.064 0.000 1.081 128 L CA 1.747 56.582 54.840 -0.009 0.000 0.752 128 L CB -0.445 41.600 42.059 -0.023 0.000 0.896 128 L HN 0.264 nan 8.230 nan 0.000 0.433 129 E N 0.003 120.132 120.200 -0.118 0.000 2.110 129 E HA -0.254 4.141 4.350 0.074 0.000 0.193 129 E C 2.204 178.711 176.600 -0.156 0.000 0.988 129 E CA 1.056 57.343 56.400 -0.189 0.000 0.804 129 E CB -0.060 29.525 29.700 -0.192 0.000 0.745 129 E HN 0.379 nan 8.360 nan 0.000 0.458 130 R N 0.670 121.114 120.500 -0.093 0.000 2.156 130 R HA 0.021 4.406 4.340 0.074 0.000 0.207 130 R C 2.177 178.467 176.300 -0.015 0.000 1.040 130 R CA 1.231 57.295 56.100 -0.059 0.000 1.013 130 R CB -0.376 29.896 30.300 -0.046 0.000 0.931 130 R HN 0.098 nan 8.270 nan 0.000 0.465 131 S N -0.793 114.921 115.700 0.023 0.000 2.481 131 S HA 0.018 4.532 4.470 0.074 0.000 0.231 131 S C 0.990 175.624 174.600 0.056 0.000 0.996 131 S CA 0.318 58.556 58.200 0.062 0.000 0.942 131 S CB -0.422 62.850 63.200 0.119 0.000 0.768 131 S HN 0.240 nan 8.310 nan 0.000 0.520 132 S N 1.048 116.759 115.700 0.018 0.000 2.560 132 S HA 0.447 4.962 4.470 0.074 0.000 0.284 132 S C 1.220 175.823 174.600 0.005 0.000 1.327 132 S CA -0.033 58.176 58.200 0.015 0.000 1.055 132 S CB 0.623 63.778 63.200 -0.076 0.000 0.868 132 S HN 0.640 nan 8.310 nan 0.000 0.506 133 A N 4.445 127.283 122.820 0.029 0.000 2.259 133 A HA -0.000 4.364 4.320 0.074 0.000 0.212 133 A C 1.960 179.542 177.584 -0.004 0.000 1.178 133 A CA 1.175 53.224 52.037 0.021 0.000 0.734 133 A CB -0.558 18.467 19.000 0.042 0.000 0.774 133 A HN 0.900 nan 8.150 nan 0.000 0.481 134 R N 0.887 121.367 120.500 -0.033 0.000 2.139 134 R HA -0.175 4.210 4.340 0.074 0.000 0.243 134 R C 1.921 178.194 176.300 -0.045 0.000 1.145 134 R CA 1.853 57.921 56.100 -0.053 0.000 0.976 134 R CB -0.406 29.827 30.300 -0.112 0.000 0.866 134 R HN 0.581 nan 8.270 nan 0.000 0.449 135 E N -0.096 120.081 120.200 -0.039 0.000 2.204 135 E HA -0.155 4.239 4.350 0.074 0.000 0.195 135 E C 1.244 177.835 176.600 -0.014 0.000 0.990 135 E CA 1.773 58.157 56.400 -0.027 0.000 0.821 135 E CB -0.154 29.536 29.700 -0.017 0.000 0.750 135 E HN 0.589 nan 8.360 nan 0.000 0.477 136 T N -1.535 113.013 114.554 -0.010 0.000 2.929 136 T HA -0.062 4.332 4.350 0.074 0.000 0.271 136 T C 1.239 175.929 174.700 -0.016 0.000 1.085 136 T CA 0.980 63.075 62.100 -0.009 0.000 1.125 136 T CB -0.679 68.187 68.868 -0.003 0.000 0.874 136 T HN -0.050 nan 8.240 nan 0.000 0.494 140 V N 1.572 121.455 119.914 -0.053 0.000 2.548 140 V HA -0.072 4.092 4.120 0.074 0.000 0.249 140 V C 2.409 178.470 176.094 -0.053 0.000 1.055 140 V CA 2.263 64.535 62.300 -0.047 0.000 1.065 140 V CB -0.115 31.691 31.823 -0.028 0.000 0.681 140 V HN 0.440 nan 8.190 nan 0.000 0.462 141 A N -0.090 122.695 122.820 -0.058 0.000 1.877 141 A HA -0.154 4.210 4.320 0.074 0.000 0.216 141 A C 2.395 179.940 177.584 -0.064 0.000 1.186 141 A CA 2.061 54.064 52.037 -0.057 0.000 0.620 141 A CB -0.660 18.301 19.000 -0.065 0.000 0.822 141 A HN 0.312 nan 8.150 nan 0.000 0.443 142 V N -0.013 119.832 119.914 -0.115 0.000 2.295 142 V HA -0.194 3.970 4.120 0.074 0.000 0.246 142 V C 2.833 178.826 176.094 -0.169 0.000 1.049 142 V CA 2.042 64.226 62.300 -0.194 0.000 1.024 142 V CB -1.463 30.106 31.823 -0.423 0.000 0.648 142 V HN 0.620 nan 8.190 nan 0.000 0.447 143 G N -0.595 108.117 108.800 -0.147 0.000 2.462 143 G HA2 -0.212 3.792 3.960 0.074 0.000 0.220 143 G HA3 -0.212 3.792 3.960 0.074 0.000 0.220 143 G C 1.698 176.568 174.900 -0.050 0.000 1.121 143 G CA 1.054 46.097 45.100 -0.095 0.000 0.758 143 G HN 0.626 nan 8.290 nan 0.000 0.559 144 A N 0.078 122.876 122.820 -0.036 0.000 1.930 144 A HA 0.151 4.515 4.320 0.074 0.000 0.217 144 A C 2.575 180.163 177.584 0.007 0.000 1.175 144 A CA 1.616 53.649 52.037 -0.006 0.000 0.627 144 A CB -0.384 18.618 19.000 0.003 0.000 0.815 144 A HN 0.245 nan 8.150 nan 0.000 0.443 145 V N -0.041 119.876 119.914 0.005 0.000 2.307 145 V HA -0.228 3.936 4.120 0.074 0.000 0.245 145 V C 3.049 179.141 176.094 -0.004 0.000 1.045 145 V CA 1.837 64.146 62.300 0.015 0.000 1.024 145 V CB -1.364 30.468 31.823 0.016 0.000 0.651 145 V HN 0.586 nan 8.190 nan 0.000 0.449 146 A N -0.083 122.721 122.820 -0.027 0.000 1.908 146 A HA -0.280 4.084 4.320 0.074 0.000 0.218 146 A C 2.299 179.882 177.584 -0.002 0.000 1.181 146 A CA 2.223 54.249 52.037 -0.018 0.000 0.627 146 A CB -0.507 18.473 19.000 -0.034 0.000 0.818 146 A HN 0.547 nan 8.150 nan 0.000 0.445 147 K N -0.979 119.420 120.400 -0.002 0.000 2.147 147 K HA -0.091 4.273 4.320 0.074 0.000 0.205 147 K C 2.267 178.873 176.600 0.009 0.000 1.049 147 K CA 1.014 57.305 56.287 0.007 0.000 0.936 147 K CB -0.122 32.382 32.500 0.007 0.000 0.722 147 K HN 0.234 nan 8.250 nan 0.000 0.446 148 R N 0.783 121.289 120.500 0.010 0.000 2.096 148 R HA -0.071 4.313 4.340 0.074 0.000 0.235 148 R C 2.258 178.561 176.300 0.005 0.000 1.127 148 R CA 1.052 57.157 56.100 0.010 0.000 0.968 148 R CB -0.595 29.713 30.300 0.013 0.000 0.861 148 R HN 0.252 nan 8.270 nan 0.000 0.440 149 L N 0.494 121.720 121.223 0.005 0.000 2.017 149 L HA -0.159 4.225 4.340 0.074 0.000 0.208 149 L C 2.469 179.343 176.870 0.006 0.000 1.073 149 L CA 1.089 55.932 54.840 0.005 0.000 0.745 149 L CB -0.443 41.622 42.059 0.011 0.000 0.894 149 L HN 0.122 nan 8.230 nan 0.000 0.432 150 L N -0.604 120.626 121.223 0.012 0.000 2.042 150 L HA -0.238 4.147 4.340 0.074 0.000 0.210 150 L C 2.857 179.731 176.870 0.007 0.000 1.076 150 L CA 1.319 56.168 54.840 0.014 0.000 0.749 150 L CB -0.887 41.184 42.059 0.020 0.000 0.893 150 L HN 0.274 nan 8.230 nan 0.000 0.432 151 A N -0.390 122.434 122.820 0.006 0.000 1.933 151 A HA -0.178 4.186 4.320 0.074 0.000 0.218 151 A C 2.161 179.743 177.584 -0.003 0.000 1.175 151 A CA 1.344 53.383 52.037 0.003 0.000 0.628 151 A CB -0.338 18.664 19.000 0.005 0.000 0.814 151 A HN 0.375 nan 8.150 nan 0.000 0.444 152 E N -0.139 120.058 120.200 -0.005 0.000 2.265 152 E HA -0.083 4.311 4.350 0.074 0.000 0.196 152 E C 1.102 177.690 176.600 -0.020 0.000 0.996 152 E CA 0.715 57.108 56.400 -0.012 0.000 0.832 152 E CB -0.193 29.499 29.700 -0.013 0.000 0.756 152 E HN 0.673 nan 8.360 nan 0.000 0.491 153 L N 1.395 122.606 121.223 -0.019 0.000 2.791 153 L HA 0.079 4.464 4.340 0.074 0.000 0.239 153 L C -0.332 176.526 176.870 -0.020 0.000 1.203 153 L CA -0.341 54.481 54.840 -0.031 0.000 1.002 153 L CB -0.297 41.739 42.059 -0.039 0.000 1.295 153 L HN -0.120 nan 8.230 nan 0.000 0.504 157 I N 0.884 121.466 120.570 0.021 0.000 2.894 157 I HA 0.865 5.080 4.170 0.074 0.000 0.302 157 I C -1.811 174.322 176.117 0.028 0.000 1.188 157 I CA -0.455 60.863 61.300 0.030 0.000 1.014 157 I CB 1.699 39.720 38.000 0.035 0.000 1.242 157 I HN 0.723 nan 8.210 nan 0.000 0.430 158 A N 4.181 127.023 122.820 0.037 0.000 2.609 158 A HA 0.742 5.106 4.320 0.074 0.000 0.291 158 A C -1.896 175.732 177.584 0.075 0.000 1.096 158 A CA -0.682 51.378 52.037 0.038 0.000 0.684 158 A CB 1.816 20.819 19.000 0.005 0.000 1.282 158 A HN 0.851 nan 8.150 nan 0.000 0.412 159 N N -0.466 118.291 118.700 0.095 0.000 2.284 159 N HA 0.781 5.566 4.740 0.074 0.000 0.289 159 N C -0.940 174.709 175.510 0.232 0.000 1.179 159 N CA -0.605 52.538 53.050 0.156 0.000 0.774 159 N CB 1.536 40.088 38.487 0.108 0.000 1.548 159 N HN 1.007 nan 8.380 nan 0.000 0.473 160 H N -2.096 116.992 119.070 0.031 0.000 3.037 160 H HA 0.568 5.167 4.556 0.071 0.000 0.355 160 H C -1.510 173.828 175.328 0.016 0.000 1.263 160 H CA -1.451 54.615 56.048 0.031 0.000 1.129 160 H CB 0.997 30.780 29.762 0.035 0.000 1.861 160 H HN 0.310 nan 8.280 nan 0.000 0.546 161 V N 2.904 122.812 119.914 -0.011 0.000 2.488 161 V HA 0.021 4.185 4.120 0.074 0.000 0.277 161 V C 1.246 177.240 176.094 -0.168 0.000 1.046 161 V CA 0.359 62.586 62.300 -0.123 0.000 0.986 161 V CB 0.958 32.731 31.823 -0.085 0.000 0.989 161 V HN 0.782 nan 8.190 nan 0.000 0.475 162 V N 3.322 123.098 119.914 -0.230 0.000 3.523 162 V HA 0.359 4.524 4.120 0.074 0.000 0.255 162 V C 0.345 176.395 176.094 -0.073 0.000 1.226 162 V CA 0.146 62.337 62.300 -0.182 0.000 1.092 162 V CB 0.699 32.380 31.823 -0.236 0.000 0.817 162 V HN 0.450 nan 8.190 nan 0.000 0.458 163 V N 0.794 120.660 119.914 -0.080 0.000 2.577 163 V HA 0.527 4.691 4.120 0.074 0.000 0.303 163 V C -1.396 174.702 176.094 0.006 0.000 1.042 163 V CA -0.418 61.871 62.300 -0.019 0.000 0.872 163 V CB 2.189 33.986 31.823 -0.043 0.000 0.998 163 V HN 0.362 nan 8.190 nan 0.000 0.423 164 F N 3.167 123.129 119.950 0.021 0.000 2.434 164 F HA 0.590 5.164 4.527 0.078 0.000 0.355 164 F C 1.132 177.029 175.800 0.161 0.000 1.115 164 F CA 0.064 58.108 58.000 0.073 0.000 1.010 164 F CB 1.599 40.660 39.000 0.101 0.000 1.234 164 F HN 0.802 nan 8.300 nan 0.000 0.439 165 G N 3.347 112.419 108.800 0.453 0.000 2.361 165 G HA2 -0.094 3.911 3.960 0.074 0.000 0.294 165 G HA3 -0.094 3.911 3.960 0.074 0.000 0.294 165 G C 1.057 176.147 174.900 0.317 0.000 1.004 165 G CA 0.580 45.922 45.100 0.405 0.000 0.870 165 G HN 1.875 nan 8.290 nan 0.000 0.510 166 G N -1.590 107.309 108.800 0.165 0.000 2.213 166 G HA2 -0.250 3.754 3.960 0.074 0.000 0.236 166 G HA3 -0.250 3.754 3.960 0.074 0.000 0.236 166 G C 0.382 175.297 174.900 0.024 0.000 0.991 166 G CA 0.686 45.827 45.100 0.069 0.000 0.629 166 G HN 0.946 nan 8.290 nan 0.000 0.517 167 K N 1.635 122.066 120.400 0.052 0.000 2.284 167 K HA 0.334 4.698 4.320 0.074 0.000 0.287 167 K C -0.073 176.550 176.600 0.037 0.000 1.081 167 K CA -0.183 56.099 56.287 -0.009 0.000 0.910 167 K CB 0.749 33.216 32.500 -0.055 0.000 1.088 167 K HN 0.421 nan 8.250 nan 0.000 0.478 168 E N 3.273 123.476 120.200 0.004 0.000 2.223 168 E HA 0.085 4.480 4.350 0.074 0.000 0.282 168 E C -0.129 176.480 176.600 0.015 0.000 1.046 168 E CA -0.452 55.951 56.400 0.006 0.000 0.857 168 E CB 0.696 30.390 29.700 -0.010 0.000 1.055 168 E HN 0.260 nan 8.360 nan 0.000 0.409 169 I N 3.157 123.745 120.570 0.029 0.000 2.396 169 I HA 0.017 4.231 4.170 0.074 0.000 0.289 169 I C 0.282 176.420 176.117 0.036 0.000 1.056 169 I CA -0.392 60.933 61.300 0.042 0.000 1.365 169 I CB 0.290 38.329 38.000 0.065 0.000 1.407 169 I HN 0.491 nan 8.210 nan 0.000 0.509 170 D N 6.617 127.037 120.400 0.032 0.000 2.344 170 D HA 0.217 4.902 4.640 0.074 0.000 0.253 170 D C -0.439 175.890 176.300 0.049 0.000 1.255 170 D CA -0.067 53.952 54.000 0.032 0.000 0.894 170 D CB 0.703 41.515 40.800 0.019 0.000 1.067 170 D HN 0.207 nan 8.370 nan 0.000 0.492 171 V N 6.056 126.008 119.914 0.064 0.000 2.465 171 V HA 0.321 4.485 4.120 0.074 0.000 0.279 171 V C -1.553 174.577 176.094 0.059 0.000 1.045 171 V CA -1.515 60.838 62.300 0.088 0.000 0.938 171 V CB 1.099 33.013 31.823 0.151 0.000 0.986 171 V HN 0.649 nan 8.190 nan 0.000 0.467 172 P HA 0.092 nan 4.420 nan 0.000 0.270 172 P C -0.571 176.747 177.300 0.031 0.000 1.221 172 P CA -0.254 62.863 63.100 0.029 0.000 0.788 172 P CB 0.448 32.159 31.700 0.018 0.000 0.904 173 E N 1.186 121.400 120.200 0.023 0.000 2.313 173 E HA 0.175 4.570 4.350 0.074 0.000 0.276 173 E C 0.028 176.640 176.600 0.018 0.000 1.031 173 E CA -0.170 56.244 56.400 0.024 0.000 0.857 173 E CB -0.285 29.427 29.700 0.021 0.000 1.040 173 E HN 0.269 nan 8.360 nan 0.000 0.408 174 N N 1.763 120.477 118.700 0.022 0.000 2.714 174 N HA -0.213 4.571 4.740 0.074 0.000 0.253 174 N C -0.893 174.620 175.510 0.004 0.000 1.024 174 N CA 0.492 53.551 53.050 0.015 0.000 0.726 174 N CB -1.152 37.343 38.487 0.013 0.000 0.908 174 N HN 0.447 nan 8.380 nan 0.000 0.542 175 L N 0.444 121.665 121.223 -0.003 0.000 2.439 175 L HA 0.175 4.560 4.340 0.074 0.000 0.269 175 L C 1.761 178.615 176.870 -0.027 0.000 1.179 175 L CA -0.147 54.678 54.840 -0.025 0.000 0.828 175 L CB 0.559 42.584 42.059 -0.057 0.000 1.106 175 L HN 0.247 nan 8.230 nan 0.000 0.467 176 T N -1.112 113.425 114.554 -0.028 0.000 2.788 176 T HA 0.208 4.603 4.350 0.074 0.000 0.280 176 T C 1.244 175.923 174.700 -0.036 0.000 0.984 176 T CA -0.901 61.184 62.100 -0.023 0.000 0.972 176 T CB 1.340 70.197 68.868 -0.018 0.000 1.039 176 T HN 0.250 nan 8.240 nan 0.000 0.530 177 V N 1.289 121.189 119.914 -0.023 0.000 2.343 177 V HA -0.091 4.073 4.120 0.074 0.000 0.247 177 V C 3.122 179.197 176.094 -0.031 0.000 1.051 177 V CA 2.242 64.527 62.300 -0.025 0.000 1.036 177 V CB -1.631 30.189 31.823 -0.004 0.000 0.654 177 V HN 1.068 nan 8.190 nan 0.000 0.451 178 A N -0.599 122.208 122.820 -0.022 0.000 1.972 178 A HA -0.233 4.132 4.320 0.074 0.000 0.219 178 A C 2.163 179.731 177.584 -0.027 0.000 1.169 178 A CA 1.806 53.832 52.037 -0.019 0.000 0.635 178 A CB -0.418 18.575 19.000 -0.012 0.000 0.810 178 A HN 0.637 nan 8.150 nan 0.000 0.446 179 E N -0.277 119.901 120.200 -0.036 0.000 2.047 179 E HA -0.145 4.250 4.350 0.074 0.000 0.191 179 E C 1.881 178.443 176.600 -0.064 0.000 0.987 179 E CA 1.224 57.599 56.400 -0.041 0.000 0.799 179 E CB -0.279 29.396 29.700 -0.041 0.000 0.752 179 E HN 0.689 nan 8.360 nan 0.000 0.449 180 I N 1.235 121.741 120.570 -0.106 0.000 2.163 180 I HA -0.322 3.892 4.170 0.074 0.000 0.243 180 I C 2.643 178.705 176.117 -0.092 0.000 1.085 180 I CA 1.254 62.446 61.300 -0.181 0.000 1.347 180 I CB -0.243 37.584 38.000 -0.288 0.000 1.044 180 I HN 0.058 nan 8.210 nan 0.000 0.408 181 K N 0.712 121.082 120.400 -0.050 0.000 2.002 181 K HA -0.296 4.069 4.320 0.074 0.000 0.209 181 K C 2.227 178.824 176.600 -0.005 0.000 1.048 181 K CA 1.947 58.226 56.287 -0.014 0.000 0.930 181 K CB -0.118 32.379 32.500 -0.005 0.000 0.714 181 K HN 0.205 nan 8.250 nan 0.000 0.438 182 Q N 0.531 120.324 119.800 -0.011 0.000 2.002 182 Q HA -0.185 4.200 4.340 0.074 0.000 0.204 182 Q C 2.090 178.091 176.000 0.001 0.000 0.988 182 Q CA 1.944 57.745 55.803 -0.003 0.000 0.843 182 Q CB 0.020 28.754 28.738 -0.007 0.000 0.908 182 Q HN 0.253 nan 8.270 nan 0.000 0.420 183 R N -0.274 120.221 120.500 -0.008 0.000 2.070 183 R HA -0.117 4.268 4.340 0.074 0.000 0.233 183 R C 2.406 178.719 176.300 0.022 0.000 1.137 183 R CA 1.267 57.368 56.100 0.003 0.000 0.945 183 R CB -0.587 29.709 30.300 -0.006 0.000 0.845 183 R HN 0.378 nan 8.270 nan 0.000 0.430 184 A N 1.106 123.940 122.820 0.023 0.000 1.908 184 A HA -0.122 4.242 4.320 0.074 0.000 0.218 184 A C 2.089 179.708 177.584 0.058 0.000 1.181 184 A CA 1.842 53.914 52.037 0.059 0.000 0.627 184 A CB -0.505 18.543 19.000 0.079 0.000 0.818 184 A HN 0.418 nan 8.150 nan 0.000 0.445 185 A N -1.158 121.687 122.820 0.042 0.000 2.337 185 A HA 0.233 4.597 4.320 0.074 0.000 0.227 185 A C 1.531 179.138 177.584 0.040 0.000 1.259 185 A CA 0.312 52.376 52.037 0.046 0.000 0.870 185 A CB -0.300 18.726 19.000 0.043 0.000 0.927 185 A HN 0.636 nan 8.150 nan 0.000 0.497 186 Q N -0.346 119.475 119.800 0.034 0.000 2.425 186 Q HA 0.083 4.467 4.340 0.074 0.000 0.204 186 Q C 0.561 176.581 176.000 0.034 0.000 0.933 186 Q CA 0.253 56.073 55.803 0.029 0.000 0.939 186 Q CB 0.259 29.009 28.738 0.020 0.000 1.044 186 Q HN 0.481 nan 8.270 nan 0.000 0.513 187 S N 0.048 115.777 115.700 0.048 0.000 2.525 187 S HA 0.134 4.649 4.470 0.074 0.000 0.290 187 S C 0.455 175.099 174.600 0.073 0.000 1.152 187 S CA -0.557 57.676 58.200 0.056 0.000 1.072 187 S CB 1.202 64.446 63.200 0.074 0.000 1.027 187 S HN 0.155 nan 8.310 nan 0.000 0.500 188 E N 2.110 122.351 120.200 0.067 0.000 2.482 188 E HA -0.008 4.387 4.350 0.074 0.000 0.196 188 E C 1.032 177.730 176.600 0.165 0.000 1.047 188 E CA 0.584 57.049 56.400 0.107 0.000 0.869 188 E CB 0.144 29.901 29.700 0.095 0.000 0.836 188 E HN 0.593 nan 8.360 nan 0.000 0.520 189 V N -3.911 116.102 119.914 0.164 0.000 3.253 189 V HA 0.258 4.423 4.120 0.074 0.000 0.320 189 V C 0.369 176.632 176.094 0.281 0.000 1.442 189 V CA -0.471 62.000 62.300 0.285 0.000 1.097 189 V CB 0.395 32.385 31.823 0.277 0.000 1.008 189 V HN 0.030 nan 8.190 nan 0.000 0.463 190 S N 1.210 117.018 115.700 0.181 0.000 3.641 190 S HA -0.168 4.347 4.470 0.074 0.000 0.346 190 S C 0.182 174.885 174.600 0.171 0.000 1.074 190 S CA 1.260 59.552 58.200 0.153 0.000 1.026 190 S CB -1.987 61.291 63.200 0.130 0.000 0.908 190 S HN 1.139 nan 8.310 nan 0.000 0.479 191 I N -2.391 118.279 120.570 0.166 0.000 2.525 191 I HA 0.666 4.881 4.170 0.074 0.000 0.301 191 I C 1.346 177.544 176.117 0.135 0.000 0.992 191 I CA -1.136 60.266 61.300 0.170 0.000 1.162 191 I CB 1.683 39.779 38.000 0.160 0.000 1.332 191 I HN -0.025 nan 8.210 nan 0.000 0.458 192 V N 1.086 121.091 119.914 0.152 0.000 3.541 192 V HA 0.144 4.309 4.120 0.074 0.000 0.267 192 V C 0.665 176.797 176.094 0.063 0.000 1.213 192 V CA 0.504 62.854 62.300 0.084 0.000 1.149 192 V CB -1.211 30.638 31.823 0.044 0.000 0.822 192 V HN 0.934 nan 8.190 nan 0.000 0.462 193 N N 0.607 119.349 118.700 0.071 0.000 2.501 193 N HA 0.259 5.043 4.740 0.074 0.000 0.245 193 N C 0.557 176.088 175.510 0.035 0.000 0.974 193 N CA -0.401 52.676 53.050 0.046 0.000 0.941 193 N CB 1.029 39.544 38.487 0.047 0.000 1.122 193 N HN 0.332 nan 8.380 nan 0.000 0.507 194 Q N 1.468 121.282 119.800 0.023 0.000 2.444 194 Q HA -0.022 4.363 4.340 0.074 0.000 0.206 194 Q C 0.499 176.499 176.000 0.001 0.000 0.948 194 Q CA 0.511 56.321 55.803 0.012 0.000 0.946 194 Q CB 0.339 29.082 28.738 0.008 0.000 1.027 194 Q HN 0.734 nan 8.270 nan 0.000 0.513 195 E N 0.259 120.460 120.200 0.002 0.000 2.268 195 E HA -0.121 4.273 4.350 0.074 0.000 0.195 195 E C 1.206 177.799 176.600 -0.012 0.000 0.995 195 E CA 0.580 56.977 56.400 -0.005 0.000 0.836 195 E CB 0.200 29.898 29.700 -0.003 0.000 0.763 195 E HN 0.214 nan 8.360 nan 0.000 0.491 196 R N 0.267 120.763 120.500 -0.006 0.000 2.362 196 R HA 0.036 4.420 4.340 0.074 0.000 0.227 196 R C 1.589 177.872 176.300 -0.029 0.000 0.905 196 R CA 0.019 56.109 56.100 -0.016 0.000 1.067 196 R CB 0.290 30.587 30.300 -0.004 0.000 1.078 196 R HN 0.063 nan 8.270 nan 0.000 0.516 197 E N 1.808 121.991 120.200 -0.028 0.000 2.033 197 E HA -0.291 4.103 4.350 0.074 0.000 0.199 197 E C 1.916 178.458 176.600 -0.097 0.000 1.011 197 E CA 1.697 58.066 56.400 -0.051 0.000 0.815 197 E CB 0.095 29.771 29.700 -0.041 0.000 0.755 197 E HN 0.059 nan 8.360 nan 0.000 0.451 198 Q N 0.662 120.410 119.800 -0.087 0.000 2.084 198 Q HA -0.200 4.184 4.340 0.074 0.000 0.202 198 Q C 2.012 177.954 176.000 -0.097 0.000 0.978 198 Q CA 2.173 57.912 55.803 -0.107 0.000 0.844 198 Q CB -0.303 28.390 28.738 -0.076 0.000 0.898 198 Q HN 0.490 nan 8.270 nan 0.000 0.426 199 E N -0.598 119.560 120.200 -0.068 0.000 2.049 199 E HA -0.217 4.177 4.350 0.074 0.000 0.198 199 E C 1.675 178.246 176.600 -0.048 0.000 1.007 199 E CA 1.619 57.986 56.400 -0.054 0.000 0.809 199 E CB -0.125 29.542 29.700 -0.055 0.000 0.749 199 E HN 0.398 nan 8.360 nan 0.000 0.450 200 I N 1.288 121.809 120.570 -0.082 0.000 2.226 200 I HA -0.243 3.971 4.170 0.074 0.000 0.245 200 I C 2.253 178.273 176.117 -0.163 0.000 1.100 200 I CA 1.399 62.623 61.300 -0.128 0.000 1.374 200 I CB -1.060 36.800 38.000 -0.233 0.000 1.057 200 I HN 0.133 nan 8.210 nan 0.000 0.413 201 K N 0.731 121.002 120.400 -0.215 0.000 2.032 201 K HA -0.197 4.167 4.320 0.074 0.000 0.209 201 K C 1.759 178.297 176.600 -0.103 0.000 1.048 201 K CA 1.703 57.798 56.287 -0.320 0.000 0.927 201 K CB -0.232 31.861 32.500 -0.678 0.000 0.712 201 K HN 0.247 nan 8.250 nan 0.000 0.441 202 D N 0.159 120.517 120.400 -0.070 0.000 2.104 202 D HA -0.201 4.484 4.640 0.074 0.000 0.194 202 D C 1.775 178.118 176.300 0.073 0.000 0.994 202 D CA 1.100 55.105 54.000 0.008 0.000 0.830 202 D CB -0.421 40.379 40.800 0.000 0.000 0.959 202 D HN 0.176 nan 8.370 nan 0.000 0.452 203 Y N 1.397 121.650 120.300 -0.078 0.000 2.128 203 Y HA -0.173 4.421 4.550 0.074 0.000 0.284 203 Y C 2.158 178.029 175.900 -0.048 0.000 1.154 203 Y CA 0.983 59.043 58.100 -0.067 0.000 1.149 203 Y CB -0.658 37.740 38.460 -0.103 0.000 0.976 203 Y HN -0.062 nan 8.280 nan 0.000 0.505 204 I N 0.199 120.666 120.570 -0.171 0.000 2.194 204 I HA -0.369 3.846 4.170 0.074 0.000 0.246 204 I C 2.089 178.166 176.117 -0.067 0.000 1.093 204 I CA 1.790 62.984 61.300 -0.178 0.000 1.355 204 I CB -0.485 37.513 38.000 -0.004 0.000 1.046 204 I HN 0.185 nan 8.210 nan 0.000 0.413 205 D N 0.142 120.570 120.400 0.047 0.000 2.117 205 D HA -0.237 4.448 4.640 0.074 0.000 0.197 205 D C 2.081 178.378 176.300 -0.004 0.000 0.987 205 D CA 1.204 55.231 54.000 0.045 0.000 0.829 205 D CB -0.315 40.534 40.800 0.082 0.000 0.961 205 D HN 0.281 nan 8.370 nan 0.000 0.460 206 Q N 0.420 120.220 119.800 -0.000 0.000 2.061 206 Q HA -0.115 4.269 4.340 0.074 0.000 0.204 206 Q C 2.085 178.069 176.000 -0.027 0.000 0.984 206 Q CA 0.971 56.781 55.803 0.012 0.000 0.846 206 Q CB -0.320 28.463 28.738 0.075 0.000 0.902 206 Q HN 0.197 nan 8.270 nan 0.000 0.421 207 I N 0.751 121.251 120.570 -0.117 0.000 2.163 207 I HA -0.285 3.929 4.170 0.074 0.000 0.243 207 I C 2.287 178.368 176.117 -0.059 0.000 1.085 207 I CA 1.697 62.921 61.300 -0.126 0.000 1.347 207 I CB -1.110 36.734 38.000 -0.260 0.000 1.044 207 I HN 0.397 nan 8.210 nan 0.000 0.408 208 K N 1.470 121.831 120.400 -0.064 0.000 2.057 208 K HA -0.198 4.166 4.320 0.074 0.000 0.207 208 K C 2.271 178.847 176.600 -0.040 0.000 1.049 208 K CA 1.551 57.809 56.287 -0.048 0.000 0.931 208 K CB -0.060 32.404 32.500 -0.060 0.000 0.714 208 K HN 0.383 nan 8.250 nan 0.000 0.440 209 R N -0.413 120.069 120.500 -0.029 0.000 2.189 209 R HA -0.046 4.339 4.340 0.074 0.000 0.218 209 R C 0.845 177.148 176.300 0.006 0.000 1.074 209 R CA 1.378 57.462 56.100 -0.028 0.000 0.991 209 R CB -0.149 30.141 30.300 -0.017 0.000 0.883 209 R HN 0.086 nan 8.270 nan 0.000 0.457 210 D N 0.723 121.137 120.400 0.023 0.000 2.363 210 D HA 0.039 4.723 4.640 0.074 0.000 0.220 210 D C 1.028 177.391 176.300 0.105 0.000 0.994 210 D CA 1.287 55.321 54.000 0.056 0.000 0.890 210 D CB 0.294 41.118 40.800 0.041 0.000 0.906 210 D HN 0.576 nan 8.370 nan 0.000 0.530 211 G N 1.071 109.935 108.800 0.106 0.000 2.143 211 G HA2 -0.251 3.754 3.960 0.074 0.000 0.248 211 G HA3 -0.251 3.754 3.960 0.074 0.000 0.248 211 G C 0.206 175.192 174.900 0.143 0.000 0.991 211 G CA 0.415 45.644 45.100 0.214 0.000 0.689 211 G HN 0.324 nan 8.290 nan 0.000 0.522 212 D N -0.300 120.141 120.400 0.068 0.000 2.588 212 D HA 0.795 5.480 4.640 0.074 0.000 0.268 212 D C 0.846 177.156 176.300 0.017 0.000 1.176 212 D CA 0.731 54.755 54.000 0.041 0.000 1.080 212 D CB 1.579 42.396 40.800 0.027 0.000 1.186 212 D HN 0.464 nan 8.370 nan 0.000 0.619 213 T N -1.983 112.577 114.554 0.010 0.000 2.896 213 T HA 0.733 5.127 4.350 0.074 0.000 0.297 213 T C -0.067 174.631 174.700 -0.005 0.000 1.108 213 T CA -0.829 61.272 62.100 0.003 0.000 1.004 213 T CB 1.154 70.035 68.868 0.021 0.000 1.159 213 T HN 0.396 nan 8.240 nan 0.000 0.499 214 I N -1.493 119.080 120.570 0.005 0.000 2.934 214 I HA 0.916 5.131 4.170 0.074 0.000 0.306 214 I C 0.205 176.341 176.117 0.031 0.000 1.110 214 I CA -1.310 60.009 61.300 0.032 0.000 1.019 214 I CB 1.897 39.934 38.000 0.062 0.000 1.227 214 I HN 0.909 nan 8.210 nan 0.000 0.434 215 G N 1.430 110.226 108.800 -0.007 0.000 3.175 215 G HA2 0.909 4.914 3.960 0.074 0.000 0.153 215 G HA3 0.909 4.914 3.960 0.074 0.000 0.153 215 G C -0.305 174.509 174.900 -0.144 0.000 1.216 215 G CA -0.558 44.480 45.100 -0.103 0.000 0.943 215 G HN 1.306 nan 8.290 nan 0.000 0.611 216 G N -2.553 106.117 108.800 -0.216 0.000 2.368 216 G HA2 0.472 4.477 3.960 0.074 0.000 0.269 216 G HA3 0.472 4.477 3.960 0.074 0.000 0.269 216 G C -2.007 172.736 174.900 -0.262 0.000 1.291 216 G CA 0.224 45.195 45.100 -0.215 0.000 0.903 216 G HN 1.290 nan 8.290 nan 0.000 0.483 217 V N 0.407 120.181 119.914 -0.234 0.000 2.709 217 V HA 0.723 4.888 4.120 0.074 0.000 0.308 217 V C 0.070 176.048 176.094 -0.193 0.000 1.062 217 V CA -0.505 61.674 62.300 -0.202 0.000 0.901 217 V CB 1.464 33.204 31.823 -0.139 0.000 1.003 217 V HN 1.396 nan 8.190 nan 0.000 0.425 218 V N 1.277 121.108 119.914 -0.138 0.000 2.680 218 V HA 0.758 4.922 4.120 0.074 0.000 0.309 218 V C -0.534 175.527 176.094 -0.054 0.000 1.052 218 V CA -0.729 61.516 62.300 -0.092 0.000 0.908 218 V CB 1.898 33.721 31.823 0.001 0.000 1.001 218 V HN 0.959 nan 8.190 nan 0.000 0.431 219 E N 1.628 121.771 120.200 -0.095 0.000 2.187 219 E HA 0.585 4.980 4.350 0.074 0.000 0.268 219 E C -0.977 175.685 176.600 0.104 0.000 0.896 219 E CA -0.494 55.893 56.400 -0.022 0.000 0.766 219 E CB 1.976 31.625 29.700 -0.085 0.000 1.142 219 E HN 0.856 nan 8.360 nan 0.000 0.408 220 T N 2.875 117.484 114.554 0.092 0.000 2.824 220 T HA 0.435 4.830 4.350 0.074 0.000 0.280 220 T C -0.736 174.035 174.700 0.118 0.000 0.995 220 T CA -0.535 61.631 62.100 0.110 0.000 1.009 220 T CB 1.291 70.207 68.868 0.079 0.000 0.955 220 T HN 0.232 nan 8.240 nan 0.000 0.452 221 V N 3.426 123.407 119.914 0.111 0.000 2.604 221 V HA 0.591 4.755 4.120 0.074 0.000 0.305 221 V C -0.472 175.663 176.094 0.069 0.000 1.043 221 V CA -0.798 61.558 62.300 0.093 0.000 0.888 221 V CB 2.066 33.935 31.823 0.077 0.000 0.995 221 V HN 0.701 nan 8.190 nan 0.000 0.429 222 V N 3.016 122.970 119.914 0.066 0.000 2.540 222 V HA 0.880 5.044 4.120 0.074 0.000 0.302 222 V C 0.549 176.659 176.094 0.027 0.000 1.035 222 V CA -0.187 62.142 62.300 0.049 0.000 0.873 222 V CB 1.646 33.505 31.823 0.060 0.000 0.992 222 V HN 1.001 nan 8.190 nan 0.000 0.428 223 G N 1.600 110.412 108.800 0.019 0.000 2.644 223 G HA2 0.595 4.600 3.960 0.074 0.000 0.307 223 G HA3 0.595 4.600 3.960 0.074 0.000 0.307 223 G C 0.686 175.591 174.900 0.009 0.000 1.250 223 G CA -0.265 44.840 45.100 0.010 0.000 0.996 223 G HN 1.675 nan 8.290 nan 0.000 0.489 224 G N -1.683 107.120 108.800 0.006 0.000 2.203 224 G HA2 -0.146 3.859 3.960 0.074 0.000 0.263 224 G HA3 -0.146 3.859 3.960 0.074 0.000 0.263 224 G C 0.338 175.249 174.900 0.018 0.000 1.012 224 G CA 0.315 45.421 45.100 0.009 0.000 0.749 224 G HN 1.305 nan 8.290 nan 0.000 0.512 225 V N 1.074 120.997 119.914 0.015 0.000 2.521 225 V HA 0.288 4.453 4.120 0.074 0.000 0.286 225 V C -0.920 175.205 176.094 0.051 0.000 1.034 225 V CA -0.993 61.321 62.300 0.024 0.000 1.045 225 V CB 0.855 32.667 31.823 -0.018 0.000 0.974 225 V HN 0.193 nan 8.190 nan 0.000 0.480 226 P HA 0.200 nan 4.420 nan 0.000 0.272 226 P C -0.493 176.917 177.300 0.183 0.000 1.230 226 P CA -0.218 62.998 63.100 0.193 0.000 0.788 226 P CB 0.539 32.425 31.700 0.309 0.000 0.949 227 V N 1.520 121.584 119.914 0.250 0.000 2.607 227 V HA 0.494 4.658 4.120 0.074 0.000 0.289 227 V C 1.307 177.542 176.094 0.234 0.000 1.053 227 V CA 0.972 63.379 62.300 0.179 0.000 0.996 227 V CB 0.299 32.191 31.823 0.115 0.000 0.995 227 V HN 0.971 nan 8.190 nan 0.000 0.476 228 G N 3.806 112.667 108.800 0.101 0.000 2.131 228 G HA2 -0.190 3.815 3.960 0.074 0.000 0.223 228 G HA3 -0.190 3.815 3.960 0.074 0.000 0.223 228 G C -0.196 174.689 174.900 -0.025 0.000 0.990 228 G CA -0.169 44.969 45.100 0.063 0.000 0.671 228 G HN 0.545 nan 8.290 nan 0.000 0.521 229 L N 0.675 121.894 121.223 -0.007 0.000 2.349 229 L HA 0.589 4.973 4.340 0.074 0.000 0.275 229 L C 1.279 178.154 176.870 0.009 0.000 1.115 229 L CA 0.826 55.642 54.840 -0.040 0.000 0.820 229 L CB 1.133 43.200 42.059 0.013 0.000 1.135 229 L HN 1.217 nan 8.230 nan 0.000 0.445 230 G N 2.133 110.911 108.800 -0.036 0.000 2.746 230 G HA2 -0.019 3.985 3.960 0.074 0.000 0.685 230 G HA3 -0.019 3.985 3.960 0.074 0.000 0.685 230 G C -0.812 174.050 174.900 -0.064 0.000 1.350 230 G CA -0.245 44.839 45.100 -0.026 0.000 0.837 230 G HN 0.788 nan 8.290 nan 0.000 0.564 231 S N -1.515 114.127 115.700 -0.095 0.000 2.570 231 S HA 0.685 5.200 4.470 0.074 0.000 0.270 231 S C 0.387 174.905 174.600 -0.137 0.000 1.149 231 S CA 0.345 58.438 58.200 -0.178 0.000 0.837 231 S CB 1.159 64.176 63.200 -0.305 0.000 1.124 231 S HN 1.835 nan 8.310 nan 0.000 0.465 232 Y N 1.551 121.832 120.300 -0.031 0.000 2.457 232 Y HA 0.304 4.899 4.550 0.074 0.000 0.263 232 Y C 1.603 177.494 175.900 -0.015 0.000 1.164 232 Y CA 0.423 58.512 58.100 -0.018 0.000 1.274 232 Y CB -0.895 37.560 38.460 -0.008 0.000 1.097 232 Y HN 0.342 nan 8.280 nan 0.000 0.523 233 V N -1.683 117.977 119.914 -0.423 0.000 2.970 233 V HA 0.005 4.169 4.120 0.074 0.000 0.260 233 V C 0.367 176.411 176.094 -0.083 0.000 1.100 233 V CA 1.046 63.195 62.300 -0.251 0.000 1.122 233 V CB -0.506 31.123 31.823 -0.324 0.000 0.721 233 V HN 0.424 nan 8.190 nan 0.000 0.483 234 Q N -0.401 119.345 119.800 -0.090 0.000 2.353 234 Q HA 0.282 4.666 4.340 0.074 0.000 0.275 234 Q C 0.094 176.052 176.000 -0.070 0.000 1.029 234 Q CA -0.353 55.420 55.803 -0.050 0.000 0.848 234 Q CB 1.091 29.750 28.738 -0.130 0.000 1.390 234 Q HN 0.428 nan 8.270 nan 0.000 0.401 235 W N 3.125 124.407 121.300 -0.030 0.000 2.321 235 W HA -0.161 4.551 4.660 0.088 0.000 0.306 235 W C 0.321 176.813 176.519 -0.046 0.000 1.217 235 W CA 2.168 59.493 57.345 -0.033 0.000 1.257 235 W CB -0.617 28.827 29.460 -0.027 0.000 1.145 235 W HN 0.805 nan 8.180 nan 0.000 0.509 236 D N 0.227 119.821 120.400 -1.343 0.000 2.363 236 D HA -0.075 4.609 4.640 0.074 0.000 0.226 236 D C 1.733 177.688 176.300 -0.576 0.000 1.020 236 D CA 0.390 53.627 54.000 -1.273 0.000 0.892 236 D CB -0.731 39.071 40.800 -1.662 0.000 0.900 236 D HN 0.283 nan 8.370 nan 0.000 0.531 237 R N -0.035 120.230 120.500 -0.392 0.000 2.312 237 R HA 0.149 4.534 4.340 0.074 0.000 0.205 237 R C 0.260 176.455 176.300 -0.176 0.000 0.904 237 R CA -0.181 55.766 56.100 -0.255 0.000 1.052 237 R CB 0.525 30.685 30.300 -0.233 0.000 1.014 237 R HN 0.086 nan 8.270 nan 0.000 0.503 238 K N 1.521 121.830 120.400 -0.151 0.000 2.379 238 K HA -0.010 4.354 4.320 0.074 0.000 0.284 238 K C 0.822 177.330 176.600 -0.153 0.000 1.044 238 K CA -0.204 56.014 56.287 -0.115 0.000 0.974 238 K CB 1.029 33.477 32.500 -0.088 0.000 0.962 238 K HN -0.075 nan 8.250 nan 0.000 0.474 239 L N 4.061 125.206 121.223 -0.129 0.000 2.240 239 L HA -0.134 4.251 4.340 0.074 0.000 0.211 239 L C 1.553 178.201 176.870 -0.370 0.000 1.106 239 L CA 1.754 56.530 54.840 -0.106 0.000 0.793 239 L CB -0.352 41.790 42.059 0.139 0.000 0.927 239 L HN 0.757 nan 8.230 nan 0.000 0.446 240 D N -0.052 119.808 120.400 -0.900 0.000 2.117 240 D HA -0.191 4.494 4.640 0.074 0.000 0.197 240 D C 1.959 177.865 176.300 -0.656 0.000 0.987 240 D CA 1.435 54.567 54.000 -1.447 0.000 0.829 240 D CB -0.686 38.851 40.800 -2.105 0.000 0.961 240 D HN 0.364 nan 8.370 nan 0.000 0.460 241 A N 0.679 123.267 122.820 -0.387 0.000 1.930 241 A HA -0.140 4.224 4.320 0.074 0.000 0.217 241 A C 2.353 179.911 177.584 -0.044 0.000 1.175 241 A CA 1.613 53.574 52.037 -0.127 0.000 0.627 241 A CB -0.744 18.230 19.000 -0.045 0.000 0.815 241 A HN 0.232 nan 8.150 nan 0.000 0.443 242 R N -0.284 120.168 120.500 -0.079 0.000 2.081 242 R HA -0.066 4.319 4.340 0.074 0.000 0.235 242 R C 1.893 178.209 176.300 0.028 0.000 1.131 242 R CA 1.526 57.609 56.100 -0.028 0.000 0.960 242 R CB -0.407 29.866 30.300 -0.044 0.000 0.856 242 R HN 0.513 nan 8.270 nan 0.000 0.436 243 L N 0.297 121.550 121.223 0.050 0.000 2.083 243 L HA -0.131 4.253 4.340 0.074 0.000 0.209 243 L C 2.713 179.699 176.870 0.193 0.000 1.083 243 L CA 1.193 56.124 54.840 0.152 0.000 0.752 243 L CB -0.541 41.689 42.059 0.285 0.000 0.899 243 L HN 0.331 nan 8.230 nan 0.000 0.433 244 A N -0.319 122.642 122.820 0.235 0.000 1.883 244 A HA -0.309 4.056 4.320 0.074 0.000 0.217 244 A C 2.287 179.943 177.584 0.120 0.000 1.186 244 A CA 2.027 54.197 52.037 0.223 0.000 0.624 244 A CB -0.672 18.473 19.000 0.241 0.000 0.822 244 A HN 0.503 nan 8.150 nan 0.000 0.444 245 Q N -0.495 119.361 119.800 0.094 0.000 2.061 245 Q HA -0.178 4.207 4.340 0.074 0.000 0.204 245 Q C 2.216 178.242 176.000 0.042 0.000 0.984 245 Q CA 1.926 57.770 55.803 0.068 0.000 0.846 245 Q CB -0.391 28.383 28.738 0.060 0.000 0.902 245 Q HN 0.588 nan 8.270 nan 0.000 0.421 246 A N 0.154 122.998 122.820 0.040 0.000 1.865 246 A HA -0.170 4.194 4.320 0.074 0.000 0.217 246 A C 2.258 179.814 177.584 -0.046 0.000 1.191 246 A CA 1.806 53.852 52.037 0.015 0.000 0.623 246 A CB -0.982 18.041 19.000 0.037 0.000 0.826 246 A HN 0.324 nan 8.150 nan 0.000 0.444 247 V N -0.367 119.521 119.914 -0.044 0.000 2.255 247 V HA -0.233 3.932 4.120 0.074 0.000 0.247 247 V C 2.460 178.465 176.094 -0.147 0.000 1.051 247 V CA 2.054 64.267 62.300 -0.145 0.000 1.018 247 V CB -0.798 30.990 31.823 -0.058 0.000 0.641 247 V HN 0.358 nan 8.190 nan 0.000 0.445 248 V N 1.114 121.030 119.914 0.003 0.000 3.078 248 V HA -0.140 4.025 4.120 0.074 0.000 0.265 248 V C 2.474 178.586 176.094 0.029 0.000 1.122 248 V CA 1.705 64.046 62.300 0.067 0.000 1.141 248 V CB -0.587 31.292 31.823 0.093 0.000 0.735 248 V HN 0.773 nan 8.190 nan 0.000 0.498 249 S N -0.539 115.147 115.700 -0.023 0.000 2.522 249 S HA 0.135 4.650 4.470 0.074 0.000 0.227 249 S C 0.758 175.330 174.600 -0.046 0.000 0.986 249 S CA 0.009 58.200 58.200 -0.014 0.000 0.929 249 S CB -0.496 62.701 63.200 -0.005 0.000 0.769 249 S HN 0.503 nan 8.310 nan 0.000 0.529 250 I N 3.068 123.543 120.570 -0.159 0.000 2.588 250 I HA 0.090 4.305 4.170 0.074 0.000 0.283 250 I C -0.050 176.090 176.117 0.038 0.000 1.119 250 I CA -0.547 60.636 61.300 -0.196 0.000 1.419 250 I CB -0.027 37.578 38.000 -0.659 0.000 1.394 250 I HN 0.082 nan 8.210 nan 0.000 0.562 251 N N 5.098 123.838 118.700 0.068 0.000 2.292 251 N HA 0.115 4.899 4.740 0.074 0.000 0.258 251 N C 0.817 176.446 175.510 0.199 0.000 1.261 251 N CA 1.221 54.332 53.050 0.101 0.000 0.845 251 N CB 0.391 38.918 38.487 0.067 0.000 1.064 251 N HN 0.858 nan 8.380 nan 0.000 0.471 252 A N 0.625 123.519 122.820 0.123 0.000 3.553 252 A HA -0.241 4.123 4.320 0.074 0.000 0.261 252 A C -0.007 177.631 177.584 0.090 0.000 1.096 252 A CA 0.423 52.498 52.037 0.064 0.000 1.308 252 A CB -2.388 16.612 19.000 -0.000 0.000 1.084 252 A HN 0.449 nan 8.150 nan 0.000 0.914 253 F N 0.441 120.373 119.950 -0.030 0.000 2.443 253 F HA 0.521 5.100 4.527 0.087 0.000 0.353 253 F C 1.503 177.291 175.800 -0.019 0.000 1.101 253 F CA 0.293 58.277 58.000 -0.026 0.000 1.226 253 F CB 0.968 39.957 39.000 -0.018 0.000 1.140 253 F HN 0.035 nan 8.300 nan 0.000 0.557 254 K N 1.900 122.344 120.400 0.072 0.000 2.501 254 K HA 0.410 4.775 4.320 0.074 0.000 0.204 254 K C 0.263 176.894 176.600 0.052 0.000 1.067 254 K CA 0.022 56.335 56.287 0.043 0.000 1.060 254 K CB 1.147 33.636 32.500 -0.018 0.000 0.873 254 K HN 0.780 nan 8.250 nan 0.000 0.540 255 G N 0.045 108.901 108.800 0.093 0.000 2.489 255 G HA2 0.436 4.440 3.960 0.074 0.000 0.291 255 G HA3 0.436 4.440 3.960 0.074 0.000 0.291 255 G C -1.955 173.028 174.900 0.138 0.000 1.487 255 G CA -0.468 44.696 45.100 0.107 0.000 0.795 255 G HN -0.078 nan 8.290 nan 0.000 0.513 256 V N -0.063 119.941 119.914 0.150 0.000 3.000 256 V HA 0.871 5.036 4.120 0.074 0.000 0.300 256 V C -1.371 174.739 176.094 0.027 0.000 1.251 256 V CA -0.222 62.105 62.300 0.044 0.000 0.972 256 V CB 1.975 33.805 31.823 0.012 0.000 1.065 256 V HN 1.380 nan 8.190 nan 0.000 0.431 257 E N 4.794 124.889 120.200 -0.175 0.000 2.413 257 E HA 0.651 5.045 4.350 0.074 0.000 0.277 257 E C -2.147 174.228 176.600 -0.374 0.000 0.958 257 E CA -0.790 55.556 56.400 -0.089 0.000 0.779 257 E CB 2.326 32.129 29.700 0.172 0.000 1.278 257 E HN 0.400 nan 8.360 nan 0.000 0.456 258 F N 0.965 120.956 119.950 0.069 0.000 2.520 258 F HA 0.621 5.180 4.527 0.053 0.000 0.322 258 F C 1.139 177.004 175.800 0.108 0.000 1.103 258 F CA 0.589 58.654 58.000 0.108 0.000 0.926 258 F CB 2.045 41.110 39.000 0.109 0.000 1.154 258 F HN 0.942 nan 8.300 nan 0.000 0.453 259 G N 2.430 111.385 108.800 0.259 0.000 2.583 259 G HA2 -0.325 3.679 3.960 0.074 0.000 0.292 259 G HA3 -0.325 3.679 3.960 0.074 0.000 0.292 259 G C 0.938 175.917 174.900 0.131 0.000 1.203 259 G CA 0.290 45.500 45.100 0.184 0.000 0.987 259 G HN 0.678 nan 8.290 nan 0.000 0.554 260 L N 2.495 123.788 121.223 0.116 0.000 2.265 260 L HA 0.198 4.583 4.340 0.074 0.000 0.215 260 L C 2.573 179.508 176.870 0.108 0.000 1.117 260 L CA 1.684 56.582 54.840 0.097 0.000 0.782 260 L CB -1.198 40.915 42.059 0.090 0.000 0.914 260 L HN 1.882 nan 8.230 nan 0.000 0.441 261 G N 0.022 108.890 108.800 0.113 0.000 2.583 261 G HA2 -0.405 3.600 3.960 0.074 0.000 0.292 261 G HA3 -0.405 3.600 3.960 0.074 0.000 0.292 261 G C 0.448 175.386 174.900 0.064 0.000 1.203 261 G CA 0.575 45.734 45.100 0.099 0.000 0.987 261 G HN 0.169 nan 8.290 nan 0.000 0.554 262 F N 1.709 121.717 119.950 0.096 0.000 2.333 262 F HA 0.064 4.635 4.527 0.073 0.000 0.300 262 F C 2.620 178.542 175.800 0.205 0.000 1.083 262 F CA 2.001 60.085 58.000 0.140 0.000 1.395 262 F CB -0.034 39.041 39.000 0.125 0.000 1.056 262 F HN 0.639 nan 8.300 nan 0.000 0.529 263 E N 0.594 120.946 120.200 0.254 0.000 2.204 263 E HA -0.182 4.213 4.350 0.074 0.000 0.194 263 E C 2.259 179.000 176.600 0.235 0.000 0.989 263 E CA 0.801 57.310 56.400 0.182 0.000 0.824 263 E CB -0.100 29.638 29.700 0.062 0.000 0.756 263 E HN 0.328 nan 8.360 nan 0.000 0.477 264 A N 0.683 123.601 122.820 0.163 0.000 2.076 264 A HA -0.087 4.278 4.320 0.074 0.000 0.220 264 A C 2.258 179.918 177.584 0.128 0.000 1.160 264 A CA 1.384 53.492 52.037 0.118 0.000 0.653 264 A CB -0.870 18.168 19.000 0.064 0.000 0.801 264 A HN 0.414 nan 8.150 nan 0.000 0.455 265 G N -2.908 105.996 108.800 0.172 0.000 2.848 265 G HA2 0.076 4.081 3.960 0.074 0.000 0.208 265 G HA3 0.076 4.081 3.960 0.074 0.000 0.208 265 G C 0.838 175.725 174.900 -0.023 0.000 1.152 265 G CA 0.538 45.668 45.100 0.050 0.000 0.789 265 G HN 0.569 nan 8.290 nan 0.000 0.531 266 Y N -0.263 120.066 120.300 0.048 0.000 2.467 266 Y HA 0.432 5.026 4.550 0.073 0.000 0.250 266 Y C 1.551 177.471 175.900 0.034 0.000 1.155 266 Y CA -0.463 57.663 58.100 0.044 0.000 1.249 266 Y CB 0.478 38.968 38.460 0.051 0.000 1.146 266 Y HN -0.025 nan 8.280 nan 0.000 0.524 267 R N -0.384 120.204 120.500 0.146 0.000 3.029 267 R HA 0.540 4.924 4.340 0.074 0.000 0.239 267 R C -0.634 175.702 176.300 0.060 0.000 1.351 267 R CA -1.133 55.027 56.100 0.101 0.000 1.052 267 R CB 1.538 31.895 30.300 0.094 0.000 1.354 267 R HN -0.110 nan 8.270 nan 0.000 0.499 268 K N -0.878 119.551 120.400 0.049 0.000 2.185 268 K HA 0.292 4.657 4.320 0.074 0.000 0.240 268 K C 1.136 177.756 176.600 0.032 0.000 0.983 268 K CA -0.270 56.037 56.287 0.034 0.000 0.873 268 K CB 1.222 33.739 32.500 0.029 0.000 1.118 268 K HN 0.714 nan 8.250 nan 0.000 0.441 269 G N 0.164 108.979 108.800 0.024 0.000 2.469 269 G HA2 -0.297 3.708 3.960 0.074 0.000 0.220 269 G HA3 -0.297 3.708 3.960 0.074 0.000 0.220 269 G C 1.342 176.258 174.900 0.026 0.000 1.136 269 G CA 1.449 46.563 45.100 0.023 0.000 0.759 269 G HN 0.638 nan 8.290 nan 0.000 0.562 270 S N -0.031 115.684 115.700 0.025 0.000 2.442 270 S HA -0.091 4.424 4.470 0.074 0.000 0.236 270 S C 1.972 176.590 174.600 0.031 0.000 1.007 270 S CA 1.362 59.578 58.200 0.026 0.000 0.965 270 S CB -0.178 63.036 63.200 0.023 0.000 0.773 270 S HN 0.578 nan 8.310 nan 0.000 0.504 271 Q N 0.311 120.132 119.800 0.034 0.000 2.319 271 Q HA 0.372 4.757 4.340 0.074 0.000 0.202 271 Q C -0.132 175.894 176.000 0.044 0.000 0.896 271 Q CA -0.078 55.748 55.803 0.039 0.000 0.942 271 Q CB 0.598 29.361 28.738 0.042 0.000 1.083 271 Q HN 0.388 nan 8.270 nan 0.000 0.510 275 E N 1.418 121.648 120.200 0.050 0.000 2.413 275 E HA 0.225 4.619 4.350 0.074 0.000 0.263 275 E C 0.312 176.958 176.600 0.075 0.000 1.015 275 E CA 0.090 56.524 56.400 0.057 0.000 0.916 275 E CB 1.502 31.233 29.700 0.053 0.000 0.947 275 E HN 0.354 nan 8.360 nan 0.000 0.440 276 I N 4.018 124.645 120.570 0.095 0.000 2.342 276 I HA 0.207 4.422 4.170 0.074 0.000 0.291 276 I C -0.129 176.097 176.117 0.182 0.000 1.010 276 I CA -0.175 61.212 61.300 0.146 0.000 1.308 276 I CB 0.389 38.480 38.000 0.152 0.000 1.400 276 I HN 0.225 nan 8.210 nan 0.000 0.488 277 L N 5.403 126.748 121.223 0.203 0.000 2.333 277 L HA 0.605 4.989 4.340 0.074 0.000 0.263 277 L C -1.290 175.707 176.870 0.211 0.000 1.014 277 L CA -0.736 54.210 54.840 0.176 0.000 0.820 277 L CB 2.408 44.522 42.059 0.090 0.000 1.352 277 L HN 0.587 nan 8.230 nan 0.000 0.421 278 W N 1.010 122.264 121.300 -0.077 0.000 3.138 278 W HA 0.646 5.350 4.660 0.073 0.000 0.331 278 W C -1.000 175.421 176.519 -0.164 0.000 1.166 278 W CA -0.328 56.863 57.345 -0.256 0.000 1.212 278 W CB 2.074 31.244 29.460 -0.482 0.000 1.399 278 W HN 0.549 nan 8.180 nan 0.000 0.514 279 S N 3.371 118.403 115.700 -1.114 0.000 2.564 279 S HA 0.331 4.846 4.470 0.074 0.000 0.274 279 S C 0.311 173.825 174.600 -1.810 0.000 1.124 279 S CA -0.697 56.896 58.200 -1.012 0.000 0.869 279 S CB 2.114 65.031 63.200 -0.473 0.000 1.105 279 S HN 0.724 nan 8.310 nan 0.000 0.472 280 K N 0.916 120.625 120.400 -1.153 0.000 2.211 280 K HA -0.031 4.334 4.320 0.074 0.000 0.203 280 K C 0.946 177.271 176.600 -0.459 0.000 1.050 280 K CA 1.372 57.226 56.287 -0.722 0.000 0.945 280 K CB -0.301 32.131 32.500 -0.114 0.000 0.732 280 K HN 0.550 nan 8.250 nan 0.000 0.451 281 E N 1.711 121.674 120.200 -0.395 0.000 2.007 281 E HA -0.145 4.250 4.350 0.074 0.000 0.194 281 E C 1.373 177.806 176.600 -0.279 0.000 0.999 281 E CA 1.738 57.984 56.400 -0.257 0.000 0.811 281 E CB -0.099 29.485 29.700 -0.193 0.000 0.762 281 E HN 0.356 nan 8.360 nan 0.000 0.450 282 D N -1.004 119.189 120.400 -0.346 0.000 2.369 282 D HA 0.208 4.892 4.640 0.074 0.000 0.211 282 D C 0.912 177.012 176.300 -0.333 0.000 1.077 282 D CA 0.825 54.659 54.000 -0.277 0.000 0.842 282 D CB 0.659 41.329 40.800 -0.218 0.000 0.947 282 D HN 0.220 nan 8.370 nan 0.000 0.509 283 G N 0.670 109.094 108.800 -0.626 0.000 2.528 283 G HA2 -0.303 3.702 3.960 0.074 0.000 0.262 283 G HA3 -0.303 3.702 3.960 0.074 0.000 0.262 283 G C -0.470 174.108 174.900 -0.536 0.000 1.200 283 G CA -0.512 44.208 45.100 -0.634 0.000 0.951 283 G HN 0.226 nan 8.290 nan 0.000 0.566 284 Y N 0.953 121.269 120.300 0.026 0.000 2.346 284 Y HA 0.572 5.167 4.550 0.075 0.000 0.330 284 Y C 1.275 177.188 175.900 0.022 0.000 1.178 284 Y CA 0.992 59.163 58.100 0.118 0.000 1.331 284 Y CB 1.728 40.298 38.460 0.182 0.000 1.253 284 Y HN 0.853 nan 8.280 nan 0.000 0.529 285 T N 2.361 117.027 114.554 0.187 0.000 2.618 285 T HA 0.595 4.989 4.350 0.074 0.000 0.293 285 T C -1.334 173.433 174.700 0.111 0.000 1.093 285 T CA -0.925 61.234 62.100 0.098 0.000 1.061 285 T CB 1.090 69.970 68.868 0.019 0.000 1.498 285 T HN 0.434 nan 8.240 nan 0.000 0.494 286 R N 0.981 121.523 120.500 0.069 0.000 2.807 286 R HA 0.491 4.875 4.340 0.074 0.000 0.276 286 R C 0.834 177.164 176.300 0.049 0.000 0.979 286 R CA -0.798 55.342 56.100 0.066 0.000 0.928 286 R CB 1.339 31.671 30.300 0.053 0.000 1.191 286 R HN 0.678 nan 8.270 nan 0.000 0.471 287 R N 0.113 120.643 120.500 0.049 0.000 2.119 287 R HA -0.015 4.370 4.340 0.074 0.000 0.222 287 R C 0.202 176.522 176.300 0.034 0.000 1.088 287 R CA 1.529 57.653 56.100 0.039 0.000 0.984 287 R CB 0.347 30.671 30.300 0.040 0.000 0.884 287 R HN 0.770 nan 8.270 nan 0.000 0.447 288 T N -3.232 111.345 114.554 0.038 0.000 2.804 288 T HA 0.261 4.655 4.350 0.074 0.000 0.290 288 T C -0.498 174.227 174.700 0.042 0.000 1.099 288 T CA -0.908 61.215 62.100 0.038 0.000 1.011 288 T CB 1.495 70.387 68.868 0.040 0.000 1.291 288 T HN -0.030 nan 8.240 nan 0.000 0.523 289 N N -0.334 118.393 118.700 0.046 0.000 2.622 289 N HA 0.249 5.033 4.740 0.074 0.000 0.304 289 N C 0.368 175.919 175.510 0.068 0.000 1.844 289 N CA -0.430 52.651 53.050 0.052 0.000 0.886 289 N CB -0.286 38.228 38.487 0.046 0.000 1.366 289 N HN 0.486 nan 8.380 nan 0.000 0.491 290 N N 0.090 118.831 118.700 0.067 0.000 2.289 290 N HA -0.043 4.741 4.740 0.074 0.000 0.184 290 N C 1.102 176.672 175.510 0.099 0.000 1.016 290 N CA 0.866 53.962 53.050 0.077 0.000 0.872 290 N CB 0.207 38.733 38.487 0.066 0.000 0.973 290 N HN 0.499 nan 8.380 nan 0.000 0.433 291 L N -0.237 121.046 121.223 0.102 0.000 2.599 291 L HA 0.143 4.527 4.340 0.074 0.000 0.230 291 L C 1.023 178.011 176.870 0.196 0.000 1.141 291 L CA 0.085 55.005 54.840 0.133 0.000 0.877 291 L CB -0.468 41.654 42.059 0.105 0.000 1.009 291 L HN 0.123 nan 8.230 nan 0.000 0.447 292 G N 0.481 109.385 108.800 0.172 0.000 2.273 292 G HA2 -0.207 3.797 3.960 0.074 0.000 0.280 292 G HA3 -0.207 3.797 3.960 0.074 0.000 0.280 292 G C 0.948 175.943 174.900 0.159 0.000 1.047 292 G CA 0.394 45.624 45.100 0.218 0.000 0.869 292 G HN 0.681 nan 8.290 nan 0.000 0.502 293 G N -2.582 106.222 108.800 0.006 0.000 2.159 293 G HA2 -0.139 3.865 3.960 0.074 0.000 0.256 293 G HA3 -0.139 3.865 3.960 0.074 0.000 0.256 293 G C 0.178 174.786 174.900 -0.487 0.000 0.977 293 G CA 0.548 45.511 45.100 -0.228 0.000 0.652 293 G HN 1.368 nan 8.290 nan 0.000 0.531 294 F N 0.167 120.131 119.950 0.024 0.000 2.540 294 F HA 0.678 5.223 4.527 0.031 0.000 0.317 294 F C 0.178 175.967 175.800 -0.018 0.000 1.104 294 F CA -0.827 57.161 58.000 -0.020 0.000 0.913 294 F CB 2.189 41.127 39.000 -0.104 0.000 1.170 294 F HN -0.009 nan 8.300 nan 0.000 0.450 295 E N 0.994 121.300 120.200 0.177 0.000 2.302 295 E HA 0.464 4.859 4.350 0.074 0.000 0.263 295 E C 0.025 176.680 176.600 0.091 0.000 0.897 295 E CA -0.502 55.954 56.400 0.093 0.000 0.809 295 E CB 1.845 31.570 29.700 0.042 0.000 1.270 295 E HN 0.901 nan 8.360 nan 0.000 0.410 296 G N 2.822 111.659 108.800 0.063 0.000 2.221 296 G HA2 -0.103 3.902 3.960 0.074 0.000 0.265 296 G HA3 -0.103 3.902 3.960 0.074 0.000 0.265 296 G C 0.640 175.619 174.900 0.132 0.000 1.041 296 G CA 0.453 45.598 45.100 0.075 0.000 0.807 296 G HN 1.201 nan 8.290 nan 0.000 0.502 300 N N 1.042 119.664 118.700 -0.129 0.000 2.280 300 N HA 0.324 5.109 4.740 0.074 0.000 0.192 300 N C 1.634 177.127 175.510 -0.028 0.000 1.109 300 N CA 0.646 53.667 53.050 -0.049 0.000 0.855 300 N CB 0.136 38.603 38.487 -0.032 0.000 0.974 300 N HN 1.805 nan 8.380 nan 0.000 0.482 301 G N -0.723 108.047 108.800 -0.050 0.000 2.175 301 G HA2 -0.258 3.747 3.960 0.074 0.000 0.244 301 G HA3 -0.258 3.747 3.960 0.074 0.000 0.244 301 G C -0.125 174.760 174.900 -0.026 0.000 0.982 301 G CA 0.016 45.105 45.100 -0.019 0.000 0.641 301 G HN 0.375 nan 8.290 nan 0.000 0.527 302 Q N 0.566 120.341 119.800 -0.042 0.000 2.318 302 Q HA 0.428 4.813 4.340 0.074 0.000 0.222 302 Q C -2.310 173.663 176.000 -0.044 0.000 1.003 302 Q CA -1.606 54.181 55.803 -0.027 0.000 0.936 302 Q CB 0.173 28.904 28.738 -0.011 0.000 1.204 302 Q HN 0.206 nan 8.270 nan 0.000 0.524 303 P HA 0.082 nan 4.420 nan 0.000 0.268 303 P C -0.301 176.993 177.300 -0.010 0.000 1.204 303 P CA 0.332 63.429 63.100 -0.006 0.000 0.768 303 P CB 0.309 32.020 31.700 0.018 0.000 0.842 304 I N 2.812 123.376 120.570 -0.010 0.000 2.533 304 I HA 0.072 4.287 4.170 0.074 0.000 0.284 304 I C 0.030 176.231 176.117 0.140 0.000 1.109 304 I CA 0.045 61.373 61.300 0.046 0.000 1.412 304 I CB 0.523 38.575 38.000 0.085 0.000 1.396 304 I HN -0.005 nan 8.210 nan 0.000 0.543 305 V N 7.850 127.887 119.914 0.206 0.000 2.409 305 V HA 0.406 4.571 4.120 0.074 0.000 0.290 305 V C -0.312 175.887 176.094 0.175 0.000 1.017 305 V CA -0.565 61.838 62.300 0.171 0.000 0.841 305 V CB 1.884 33.790 31.823 0.139 0.000 1.003 305 V HN 0.492 nan 8.190 nan 0.000 0.426 306 V N 6.636 126.596 119.914 0.076 0.000 2.876 306 V HA 0.746 4.911 4.120 0.074 0.000 0.312 306 V C -0.818 175.217 176.094 -0.099 0.000 1.085 306 V CA -0.554 61.659 62.300 -0.145 0.000 0.945 306 V CB 2.495 34.178 31.823 -0.234 0.000 1.017 306 V HN 0.911 nan 8.190 nan 0.000 0.428 307 R N 3.340 123.747 120.500 -0.155 0.000 2.686 307 R HA 0.759 5.144 4.340 0.074 0.000 0.283 307 R C -0.484 175.796 176.300 -0.033 0.000 0.978 307 R CA -0.499 55.565 56.100 -0.060 0.000 0.897 307 R CB 2.355 32.628 30.300 -0.046 0.000 1.192 307 R HN 0.947 nan 8.270 nan 0.000 0.457 308 G N 0.823 109.663 108.800 0.067 0.000 2.524 308 G HA2 0.517 4.521 3.960 0.074 0.000 0.310 308 G HA3 0.517 4.521 3.960 0.074 0.000 0.310 308 G C -1.241 173.640 174.900 -0.031 0.000 1.279 308 G CA -0.448 44.767 45.100 0.192 0.000 0.974 308 G HN 0.359 nan 8.290 nan 0.000 0.484 312 P HA 0.211 nan 4.420 nan 0.000 0.272 312 P C -0.104 177.179 177.300 -0.028 0.000 1.230 312 P CA -0.390 62.687 63.100 -0.038 0.000 0.788 312 P CB 0.317 32.010 31.700 -0.013 0.000 0.949 313 I N 3.378 123.945 120.570 -0.006 0.000 2.826 313 I HA -0.101 4.114 4.170 0.074 0.000 0.295 313 I C -1.197 174.942 176.117 0.037 0.000 1.213 313 I CA -0.747 60.565 61.300 0.021 0.000 1.436 313 I CB 0.358 38.387 38.000 0.049 0.000 1.348 313 I HN 0.325 nan 8.210 nan 0.000 0.570 314 P HA -0.057 nan 4.420 nan 0.000 0.220 314 P C 0.287 177.677 177.300 0.149 0.000 1.152 314 P CA 0.691 63.842 63.100 0.085 0.000 0.812 314 P CB -0.044 31.695 31.700 0.065 0.000 0.792 315 T N -0.618 114.050 114.554 0.189 0.000 2.779 315 T HA 0.446 4.840 4.350 0.074 0.000 0.296 315 T C -0.030 174.732 174.700 0.104 0.000 0.938 315 T CA -0.286 61.899 62.100 0.141 0.000 1.119 315 T CB -0.241 68.703 68.868 0.127 0.000 0.891 315 T HN -0.149 nan 8.240 nan 0.000 0.526 316 L N 2.571 123.849 121.223 0.091 0.000 2.301 316 L HA 0.471 4.856 4.340 0.074 0.000 0.264 316 L C 0.793 177.738 176.870 0.124 0.000 1.016 316 L CA -1.381 53.514 54.840 0.093 0.000 0.821 316 L CB 1.265 43.360 42.059 0.060 0.000 1.346 316 L HN 0.560 nan 8.230 nan 0.000 0.429 317 Y N 0.700 121.008 120.300 0.014 0.000 2.397 317 Y HA 0.180 4.775 4.550 0.074 0.000 0.292 317 Y C 0.741 176.646 175.900 0.008 0.000 1.115 317 Y CA 0.194 58.300 58.100 0.011 0.000 1.208 317 Y CB 0.335 38.798 38.460 0.005 0.000 1.046 317 Y HN 0.340 nan 8.280 nan 0.000 0.552 318 K N 3.409 123.772 120.400 -0.061 0.000 2.436 318 K HA 0.071 4.436 4.320 0.074 0.000 0.275 318 K C -2.446 174.079 176.600 -0.125 0.000 0.999 318 K CA -1.579 54.633 56.287 -0.125 0.000 0.980 318 K CB -0.171 32.310 32.500 -0.031 0.000 0.919 318 K HN 0.136 nan 8.250 nan 0.000 0.484 319 P HA 0.166 nan 4.420 nan 0.000 0.275 319 P C -0.640 176.609 177.300 -0.084 0.000 1.228 319 P CA -0.001 63.028 63.100 -0.119 0.000 0.786 319 P CB 0.818 32.445 31.700 -0.122 0.000 0.927 323 V N 2.356 122.403 119.914 0.223 0.000 2.760 323 V HA 0.449 4.613 4.120 0.074 0.000 0.309 323 V C -1.064 175.295 176.094 0.441 0.000 1.077 323 V CA -0.833 61.677 62.300 0.350 0.000 0.910 323 V CB 1.862 33.803 31.823 0.196 0.000 1.008 323 V HN 0.877 nan 8.190 nan 0.000 0.424 324 D N 3.531 124.101 120.400 0.284 0.000 2.371 324 D HA 0.148 4.833 4.640 0.074 0.000 0.256 324 D C 1.205 177.432 176.300 -0.122 0.000 1.193 324 D CA -0.159 53.753 54.000 -0.146 0.000 0.881 324 D CB 1.379 42.094 40.800 -0.141 0.000 1.143 324 D HN 0.649 nan 8.370 nan 0.000 0.473 325 I N 0.759 121.216 120.570 -0.190 0.000 3.111 325 I HA -0.004 4.211 4.170 0.074 0.000 0.272 325 I C 1.193 177.173 176.117 -0.228 0.000 1.268 325 I CA 0.502 61.723 61.300 -0.132 0.000 1.467 325 I CB 0.025 37.988 38.000 -0.062 0.000 1.087 325 I HN 0.236 nan 8.210 nan 0.000 0.467 326 E N 1.158 121.224 120.200 -0.225 0.000 2.318 326 E HA -0.058 4.336 4.350 0.074 0.000 0.193 326 E C 1.747 178.214 176.600 -0.221 0.000 0.998 326 E CA 1.338 57.618 56.400 -0.201 0.000 0.859 326 E CB 0.294 29.910 29.700 -0.140 0.000 0.812 326 E HN 0.742 nan 8.360 nan 0.000 0.492 327 T N -4.570 109.866 114.554 -0.196 0.000 2.958 327 T HA 0.088 4.482 4.350 0.074 0.000 0.256 327 T C 0.468 175.160 174.700 -0.013 0.000 0.983 327 T CA 0.128 62.167 62.100 -0.102 0.000 0.924 327 T CB 0.022 68.875 68.868 -0.024 0.000 1.136 327 T HN 0.244 nan 8.240 nan 0.000 0.506 328 H N 0.542 119.621 119.070 0.015 0.000 3.415 328 H HA -0.110 4.491 4.556 0.074 0.000 0.213 328 H C -0.254 175.104 175.328 0.051 0.000 1.091 328 H CA 0.713 56.780 56.048 0.031 0.000 1.182 328 H CB -1.468 28.307 29.762 0.022 0.000 1.160 328 H HN 0.534 nan 8.280 nan 0.000 0.319 329 E N 2.170 122.468 120.200 0.163 0.000 2.331 329 E HA 0.182 4.577 4.350 0.074 0.000 0.272 329 E C -2.173 174.544 176.600 0.195 0.000 1.036 329 E CA -1.809 54.678 56.400 0.146 0.000 0.864 329 E CB 0.906 30.676 29.700 0.117 0.000 1.035 329 E HN 0.118 nan 8.360 nan 0.000 0.408 330 P HA 0.079 nan 4.420 nan 0.000 0.274 330 P C -1.375 176.071 177.300 0.243 0.000 1.237 330 P CA 0.001 63.192 63.100 0.152 0.000 0.793 330 P CB 0.340 32.079 31.700 0.064 0.000 0.977 331 Y N -1.795 118.551 120.300 0.076 0.000 2.656 331 Y HA 0.581 5.176 4.550 0.074 0.000 0.334 331 Y C -1.217 174.704 175.900 0.036 0.000 1.179 331 Y CA -1.411 56.727 58.100 0.064 0.000 1.050 331 Y CB 1.387 39.909 38.460 0.104 0.000 1.308 331 Y HN 0.317 nan 8.280 nan 0.000 0.456 332 K N 2.072 122.437 120.400 -0.058 0.000 2.235 332 K HA 0.875 5.240 4.320 0.074 0.000 0.266 332 K C -0.968 175.584 176.600 -0.080 0.000 0.980 332 K CA -0.705 55.468 56.287 -0.190 0.000 0.849 332 K CB 2.051 34.489 32.500 -0.102 0.000 1.098 332 K HN 0.901 nan 8.250 nan 0.000 0.445 333 A N 2.440 125.143 122.820 -0.195 0.000 2.328 333 A HA 0.435 4.799 4.320 0.074 0.000 0.284 333 A C -0.407 177.181 177.584 0.006 0.000 1.160 333 A CA -0.324 51.742 52.037 0.048 0.000 0.818 333 A CB 0.945 19.990 19.000 0.075 0.000 1.087 333 A HN 0.792 nan 8.150 nan 0.000 0.504 334 T N 1.422 115.999 114.554 0.038 0.000 3.097 334 T HA 0.497 4.891 4.350 0.074 0.000 0.332 334 T C -1.668 173.075 174.700 0.071 0.000 1.269 334 T CA -0.289 61.812 62.100 0.001 0.000 1.076 334 T CB 0.937 69.740 68.868 -0.108 0.000 1.209 334 T HN 0.711 nan 8.240 nan 0.000 0.474 335 V N 5.961 125.950 119.914 0.125 0.000 2.444 335 V HA 0.365 4.530 4.120 0.074 0.000 0.294 335 V C 1.256 177.491 176.094 0.235 0.000 1.022 335 V CA -0.592 61.793 62.300 0.141 0.000 0.850 335 V CB 1.617 33.502 31.823 0.103 0.000 0.992 335 V HN 1.020 nan 8.190 nan 0.000 0.426 336 E N 5.509 125.824 120.200 0.193 0.000 2.072 336 E HA -0.098 4.297 4.350 0.074 0.000 0.190 336 E C 0.725 177.317 176.600 -0.012 0.000 0.982 336 E CA 0.371 56.855 56.400 0.139 0.000 0.803 336 E CB 0.260 30.005 29.700 0.075 0.000 0.755 336 E HN 0.701 nan 8.360 nan 0.000 0.453 337 R N 1.186 121.693 120.500 0.012 0.000 2.409 337 R HA 0.511 4.896 4.340 0.074 0.000 0.313 337 R C -1.047 175.266 176.300 0.022 0.000 0.953 337 R CA -0.588 55.505 56.100 -0.011 0.000 0.849 337 R CB 1.780 32.067 30.300 -0.021 0.000 1.171 337 R HN 0.039 nan 8.270 nan 0.000 0.458 338 S N 1.948 117.661 115.700 0.021 0.000 2.618 338 S HA 0.367 4.882 4.470 0.074 0.000 0.277 338 S C -1.187 173.422 174.600 0.014 0.000 1.138 338 S CA -0.908 57.315 58.200 0.037 0.000 0.844 338 S CB 1.793 65.031 63.200 0.063 0.000 1.127 338 S HN 0.618 nan 8.310 nan 0.000 0.474 339 D N 2.863 123.274 120.400 0.018 0.000 2.304 339 D HA 0.314 4.998 4.640 0.074 0.000 0.247 339 D C -1.356 174.946 176.300 0.003 0.000 1.089 339 D CA -1.590 52.408 54.000 -0.004 0.000 0.910 339 D CB 1.234 42.034 40.800 0.001 0.000 1.199 339 D HN 0.390 nan 8.370 nan 0.000 0.426 340 P HA -0.031 nan 4.420 nan 0.000 0.224 340 P C 0.364 177.672 177.300 0.012 0.000 1.157 340 P CA 0.734 63.825 63.100 -0.015 0.000 0.799 340 P CB 0.749 32.419 31.700 -0.051 0.000 0.809 341 T N -1.777 112.798 114.554 0.036 0.000 2.957 341 T HA 0.600 4.995 4.350 0.074 0.000 0.336 341 T C -1.443 173.303 174.700 0.078 0.000 1.462 341 T CA -0.178 61.972 62.100 0.084 0.000 1.073 341 T CB 1.033 70.029 68.868 0.212 0.000 1.319 341 T HN -0.134 nan 8.240 nan 0.000 0.485 342 A N 3.341 126.195 122.820 0.057 0.000 2.610 342 A HA 0.432 4.797 4.320 0.074 0.000 0.290 342 A C 1.275 178.873 177.584 0.022 0.000 1.001 342 A CA -0.209 51.858 52.037 0.050 0.000 1.004 342 A CB -0.192 18.834 19.000 0.044 0.000 1.220 342 A HN 0.703 nan 8.150 nan 0.000 0.507 343 L N 0.737 121.944 121.223 -0.026 0.000 2.017 343 L HA 0.014 4.399 4.340 0.074 0.000 0.208 343 L C -0.883 175.924 176.870 -0.105 0.000 1.073 343 L CA 2.664 57.398 54.840 -0.176 0.000 0.745 343 L CB -0.750 40.990 42.059 -0.532 0.000 0.894 343 L HN 0.215 nan 8.230 nan 0.000 0.432 344 P HA -0.134 nan 4.420 nan 0.000 0.216 344 P C 1.512 178.845 177.300 0.056 0.000 1.153 344 P CA 1.932 65.060 63.100 0.047 0.000 0.848 344 P CB -0.191 31.592 31.700 0.138 0.000 0.787 345 A N 0.103 122.959 122.820 0.060 0.000 1.933 345 A HA -0.101 4.264 4.320 0.074 0.000 0.218 345 A C 2.321 179.945 177.584 0.066 0.000 1.175 345 A CA 2.020 54.092 52.037 0.057 0.000 0.628 345 A CB -1.620 17.411 19.000 0.053 0.000 0.814 345 A HN 0.190 nan 8.150 nan 0.000 0.444 346 A N -0.128 122.743 122.820 0.086 0.000 1.972 346 A HA 0.290 4.655 4.320 0.074 0.000 0.219 346 A C 1.710 179.405 177.584 0.184 0.000 1.169 346 A CA 1.280 53.419 52.037 0.171 0.000 0.635 346 A CB -1.316 17.823 19.000 0.232 0.000 0.810 346 A HN 0.784 nan 8.150 nan 0.000 0.446 352 A N 1.627 124.439 122.820 -0.014 0.000 1.873 352 A HA -0.046 4.319 4.320 0.074 0.000 0.215 352 A C 2.326 179.888 177.584 -0.038 0.000 1.186 352 A CA 2.077 54.096 52.037 -0.029 0.000 0.616 352 A CB -0.863 18.112 19.000 -0.041 0.000 0.823 352 A HN 0.523 nan 8.150 nan 0.000 0.442 353 V N -2.194 117.694 119.914 -0.044 0.000 2.427 353 V HA -0.129 4.035 4.120 0.074 0.000 0.248 353 V C 2.110 178.205 176.094 0.002 0.000 1.051 353 V CA 2.164 64.445 62.300 -0.032 0.000 1.048 353 V CB -1.031 30.762 31.823 -0.050 0.000 0.666 353 V HN 0.185 nan 8.190 nan 0.000 0.456 354 V N 1.225 121.144 119.914 0.009 0.000 2.295 354 V HA -0.153 4.011 4.120 0.074 0.000 0.246 354 V C 3.179 179.307 176.094 0.057 0.000 1.049 354 V CA 2.279 64.611 62.300 0.052 0.000 1.024 354 V CB -1.311 30.552 31.823 0.066 0.000 0.648 354 V HN 0.687 nan 8.190 nan 0.000 0.447 355 A N -0.365 122.475 122.820 0.034 0.000 1.908 355 A HA -0.245 4.120 4.320 0.074 0.000 0.218 355 A C 2.390 179.986 177.584 0.020 0.000 1.181 355 A CA 2.584 54.639 52.037 0.029 0.000 0.627 355 A CB -0.991 18.016 19.000 0.012 0.000 0.818 355 A HN 0.515 nan 8.150 nan 0.000 0.445 356 T N -0.348 114.205 114.554 -0.002 0.000 2.674 356 T HA -0.136 4.258 4.350 0.074 0.000 0.265 356 T C 1.870 176.596 174.700 0.043 0.000 1.039 356 T CA 1.664 63.754 62.100 -0.017 0.000 1.150 356 T CB -0.511 68.307 68.868 -0.083 0.000 0.864 356 T HN 0.151 nan 8.240 nan 0.000 0.427 357 V N 1.630 121.584 119.914 0.066 0.000 2.407 357 V HA -0.108 4.057 4.120 0.074 0.000 0.248 357 V C 2.516 178.656 176.094 0.076 0.000 1.055 357 V CA 1.148 63.496 62.300 0.081 0.000 1.049 357 V CB -0.589 31.285 31.823 0.085 0.000 0.662 357 V HN 0.368 nan 8.190 nan 0.000 0.455 358 L N -0.003 121.269 121.223 0.081 0.000 2.027 358 L HA -0.105 4.280 4.340 0.074 0.000 0.206 358 L C 2.708 179.620 176.870 0.070 0.000 1.074 358 L CA 2.454 57.345 54.840 0.085 0.000 0.745 358 L CB -1.635 40.477 42.059 0.088 0.000 0.898 358 L HN 0.374 nan 8.230 nan 0.000 0.433 359 A N -0.795 122.059 122.820 0.057 0.000 1.883 359 A HA -0.276 4.088 4.320 0.074 0.000 0.217 359 A C 2.160 179.778 177.584 0.055 0.000 1.186 359 A CA 1.730 53.798 52.037 0.052 0.000 0.624 359 A CB -0.506 18.513 19.000 0.032 0.000 0.822 359 A HN 0.534 nan 8.150 nan 0.000 0.444 360 Q N -1.231 118.603 119.800 0.057 0.000 2.096 360 Q HA -0.259 4.126 4.340 0.074 0.000 0.204 360 Q C 2.160 178.176 176.000 0.027 0.000 0.982 360 Q CA 1.826 57.660 55.803 0.052 0.000 0.850 360 Q CB -0.167 28.611 28.738 0.067 0.000 0.901 360 Q HN 0.768 nan 8.270 nan 0.000 0.422 361 E N 0.854 121.070 120.200 0.028 0.000 2.051 361 E HA -0.155 4.240 4.350 0.074 0.000 0.192 361 E C 1.696 178.289 176.600 -0.012 0.000 0.991 361 E CA 1.006 57.404 56.400 -0.003 0.000 0.799 361 E CB -0.178 29.532 29.700 0.016 0.000 0.748 361 E HN 0.314 nan 8.360 nan 0.000 0.449 362 I N 0.237 120.841 120.570 0.056 0.000 2.208 362 I HA -0.297 3.917 4.170 0.074 0.000 0.245 362 I C 2.201 178.405 176.117 0.145 0.000 1.097 362 I CA 0.996 62.386 61.300 0.150 0.000 1.363 362 I CB -0.211 37.902 38.000 0.189 0.000 1.051 362 I HN 0.193 nan 8.210 nan 0.000 0.413 363 L N -0.059 121.212 121.223 0.081 0.000 2.141 363 L HA -0.199 4.186 4.340 0.074 0.000 0.209 363 L C 2.403 179.283 176.870 0.015 0.000 1.094 363 L CA 1.355 56.232 54.840 0.061 0.000 0.763 363 L CB -0.529 41.557 42.059 0.044 0.000 0.908 363 L HN 0.307 nan 8.230 nan 0.000 0.437 364 E N -0.008 120.174 120.200 -0.030 0.000 2.112 364 E HA -0.217 4.178 4.350 0.074 0.000 0.190 364 E C 2.099 178.607 176.600 -0.153 0.000 0.979 364 E CA 0.781 57.134 56.400 -0.078 0.000 0.814 364 E CB 0.145 29.791 29.700 -0.089 0.000 0.762 364 E HN 0.318 nan 8.360 nan 0.000 0.460 365 K N 0.054 120.299 120.400 -0.259 0.000 2.062 365 K HA -0.033 4.332 4.320 0.074 0.000 0.205 365 K C 0.018 176.256 176.600 -0.604 0.000 1.051 365 K CA 0.732 56.689 56.287 -0.550 0.000 0.941 365 K CB 0.171 32.101 32.500 -0.950 0.000 0.719 365 K HN -0.120 nan 8.250 nan 0.000 0.440 366 F N 0.758 120.661 119.950 -0.079 0.000 2.470 366 F HA 0.299 4.866 4.527 0.066 0.000 0.329 366 F C 0.324 176.100 175.800 -0.041 0.000 1.072 366 F CA -1.321 56.641 58.000 -0.064 0.000 0.989 366 F CB 1.700 40.666 39.000 -0.056 0.000 1.193 366 F HN -0.259 nan 8.300 nan 0.000 0.481 367 S N 1.092 116.894 115.700 0.169 0.000 2.673 367 S HA 0.117 4.632 4.470 0.074 0.000 0.308 367 S C 0.304 174.956 174.600 0.087 0.000 1.246 367 S CA 0.241 58.494 58.200 0.088 0.000 1.077 367 S CB -0.222 63.021 63.200 0.071 0.000 0.814 367 S HN 0.712 nan 8.310 nan 0.000 0.503 368 S N 1.105 116.839 115.700 0.056 0.000 2.801 368 S HA 0.199 4.713 4.470 0.074 0.000 0.236 368 S C -0.062 174.553 174.600 0.025 0.000 0.852 368 S CA -0.695 57.533 58.200 0.047 0.000 1.089 368 S CB 0.263 63.503 63.200 0.066 0.000 1.376 368 S HN 0.480 nan 8.310 nan 0.000 0.470 369 D N 3.009 123.419 120.400 0.017 0.000 2.224 369 D HA 0.052 4.737 4.640 0.074 0.000 0.205 369 D C 0.565 176.867 176.300 0.004 0.000 0.965 369 D CA 1.263 55.268 54.000 0.008 0.000 0.852 369 D CB 0.053 40.855 40.800 0.005 0.000 0.947 369 D HN 0.863 nan 8.370 nan 0.000 0.494 370 N N -1.458 117.244 118.700 0.004 0.000 2.525 370 N HA 0.173 4.958 4.740 0.074 0.000 0.270 370 N C 0.216 175.724 175.510 -0.002 0.000 1.321 370 N CA -0.734 52.315 53.050 -0.002 0.000 0.797 370 N CB 1.387 39.871 38.487 -0.004 0.000 1.529 370 N HN -0.237 nan 8.380 nan 0.000 0.491 371 L N 0.178 121.397 121.223 -0.007 0.000 2.046 371 L HA 0.009 4.394 4.340 0.074 0.000 0.208 371 L C 2.070 178.932 176.870 -0.014 0.000 1.077 371 L CA 1.857 56.691 54.840 -0.011 0.000 0.747 371 L CB -0.747 41.303 42.059 -0.014 0.000 0.896 371 L HN 0.911 nan 8.230 nan 0.000 0.432 372 E N -0.415 119.778 120.200 -0.011 0.000 2.058 372 E HA -0.290 4.104 4.350 0.074 0.000 0.194 372 E C 2.001 178.594 176.600 -0.012 0.000 0.997 372 E CA 1.592 57.985 56.400 -0.012 0.000 0.801 372 E CB -0.130 29.566 29.700 -0.008 0.000 0.746 372 E HN 0.807 nan 8.360 nan 0.000 0.450 373 E N 0.464 120.661 120.200 -0.006 0.000 2.107 373 E HA -0.199 4.195 4.350 0.074 0.000 0.191 373 E C 2.322 178.918 176.600 -0.006 0.000 0.982 373 E CA 0.778 57.178 56.400 -0.000 0.000 0.809 373 E CB -0.397 29.309 29.700 0.010 0.000 0.756 373 E HN 0.244 nan 8.360 nan 0.000 0.459 374 L N 1.685 122.903 121.223 -0.009 0.000 1.989 374 L HA -0.164 4.221 4.340 0.074 0.000 0.211 374 L C 2.172 178.986 176.870 -0.093 0.000 1.071 374 L CA 2.048 56.872 54.840 -0.026 0.000 0.749 374 L CB -0.486 41.566 42.059 -0.011 0.000 0.890 374 L HN -0.040 nan 8.230 nan 0.000 0.431 375 K N -0.406 119.951 120.400 -0.071 0.000 2.044 375 K HA -0.226 4.138 4.320 0.074 0.000 0.210 375 K C 2.007 178.553 176.600 -0.090 0.000 1.049 375 K CA 2.111 58.348 56.287 -0.085 0.000 0.927 375 K CB -0.262 32.207 32.500 -0.051 0.000 0.713 375 K HN 0.485 nan 8.250 nan 0.000 0.443 376 E N 0.302 120.469 120.200 -0.057 0.000 2.058 376 E HA -0.216 4.179 4.350 0.074 0.000 0.194 376 E C 2.063 178.634 176.600 -0.048 0.000 0.997 376 E CA 1.235 57.613 56.400 -0.037 0.000 0.801 376 E CB -0.142 29.550 29.700 -0.013 0.000 0.746 376 E HN 0.364 nan 8.360 nan 0.000 0.450 377 A N 0.744 123.527 122.820 -0.063 0.000 1.902 377 A HA -0.152 4.213 4.320 0.074 0.000 0.217 377 A C 2.490 179.941 177.584 -0.222 0.000 1.181 377 A CA 1.242 53.248 52.037 -0.052 0.000 0.623 377 A CB -0.643 18.378 19.000 0.035 0.000 0.818 377 A HN 0.131 nan 8.150 nan 0.000 0.443 378 V N -0.191 119.446 119.914 -0.462 0.000 2.343 378 V HA -0.230 3.935 4.120 0.074 0.000 0.247 378 V C 3.040 179.013 176.094 -0.200 0.000 1.051 378 V CA 1.859 63.788 62.300 -0.619 0.000 1.036 378 V CB -1.174 30.296 31.823 -0.588 0.000 0.654 378 V HN 0.619 nan 8.190 nan 0.000 0.451 379 A N -0.130 122.618 122.820 -0.119 0.000 1.902 379 A HA -0.273 4.092 4.320 0.074 0.000 0.217 379 A C 2.333 179.923 177.584 0.010 0.000 1.181 379 A CA 2.223 54.235 52.037 -0.041 0.000 0.623 379 A CB -0.481 18.500 19.000 -0.031 0.000 0.818 379 A HN 0.528 nan 8.150 nan 0.000 0.443 380 K N -1.281 119.136 120.400 0.028 0.000 2.057 380 K HA -0.249 4.116 4.320 0.074 0.000 0.207 380 K C 2.009 178.695 176.600 0.142 0.000 1.049 380 K CA 1.830 58.165 56.287 0.081 0.000 0.931 380 K CB -0.306 32.243 32.500 0.083 0.000 0.714 380 K HN 0.693 nan 8.250 nan 0.000 0.440 381 H N 0.309 119.427 119.070 0.081 0.000 2.357 381 H HA 0.023 4.627 4.556 0.081 0.000 0.301 381 H C 1.856 177.287 175.328 0.171 0.000 1.082 381 H CA 1.770 57.924 56.048 0.176 0.000 1.342 381 H CB 0.216 30.155 29.762 0.294 0.000 1.389 381 H HN 0.126 nan 8.280 nan 0.000 0.511 382 R N -0.236 120.285 120.500 0.034 0.000 2.096 382 R HA -0.123 4.261 4.340 0.074 0.000 0.235 382 R C 1.942 178.241 176.300 -0.003 0.000 1.127 382 R CA 1.564 57.659 56.100 -0.009 0.000 0.968 382 R CB -0.246 30.065 30.300 0.019 0.000 0.861 382 R HN 0.502 nan 8.270 nan 0.000 0.440 383 D N -0.182 120.237 120.400 0.032 0.000 2.144 383 D HA -0.220 4.465 4.640 0.074 0.000 0.199 383 D C 1.746 178.084 176.300 0.063 0.000 0.984 383 D CA 0.928 54.955 54.000 0.045 0.000 0.834 383 D CB -0.053 40.780 40.800 0.056 0.000 0.955 383 D HN 0.239 nan 8.370 nan 0.000 0.465 384 Y N 0.653 120.944 120.300 -0.014 0.000 2.145 384 Y HA -0.159 4.435 4.550 0.073 0.000 0.286 384 Y C 2.335 178.255 175.900 0.033 0.000 1.145 384 Y CA 2.063 60.174 58.100 0.019 0.000 1.148 384 Y CB -0.670 37.794 38.460 0.007 0.000 0.981 384 Y HN -0.045 nan 8.280 nan 0.000 0.507 385 T N 0.439 114.991 114.554 -0.004 0.000 2.622 385 T HA -0.255 4.140 4.350 0.074 0.000 0.266 385 T C 1.790 176.517 174.700 0.045 0.000 1.047 385 T CA 2.052 64.131 62.100 -0.035 0.000 1.159 385 T CB -0.403 68.408 68.868 -0.096 0.000 0.863 385 T HN 0.134 nan 8.240 nan 0.000 0.422 386 K N 1.844 122.265 120.400 0.034 0.000 2.152 386 K HA -0.039 4.326 4.320 0.074 0.000 0.206 386 K C 1.531 178.186 176.600 0.092 0.000 1.048 386 K CA 1.359 57.679 56.287 0.054 0.000 0.933 386 K CB -0.297 32.208 32.500 0.009 0.000 0.721 386 K HN 0.235 nan 8.250 nan 0.000 0.447 387 N N -0.014 118.710 118.700 0.041 0.000 2.268 387 N HA -0.039 4.746 4.740 0.074 0.000 0.204 387 N C -0.363 175.158 175.510 0.019 0.000 1.124 387 N CA -0.116 52.958 53.050 0.041 0.000 0.838 387 N CB 0.092 38.574 38.487 -0.009 0.000 0.994 387 N HN 0.178 nan 8.380 nan 0.000 0.489 388 Y N 0.000 120.247 120.300 -0.088 0.000 2.660 388 Y HA 0.000 4.598 4.550 0.079 0.000 0.201 388 Y CA 0.000 58.031 58.100 -0.115 0.000 1.940 388 Y CB 0.000 38.434 38.460 -0.043 0.000 1.050 388 Y HN 0.000 nan 8.280 nan 0.000 0.758