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 1bxr_1_B DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PQAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPCDYA DATA SEQUENCE ITAIQKFLET DIPVFGICLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPGPH DAAPLFDHFI ELIEQYRKT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.119 176.117 0.004 0.000 1.063 2 I CA 0.000 61.301 61.300 0.001 0.000 1.566 2 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 3 K N 5.313 125.716 120.400 0.005 0.000 2.281 3 K HA 0.699 5.019 4.320 0.000 0.000 0.272 3 K C -0.418 176.189 176.600 0.012 0.000 1.048 3 K CA -0.450 55.841 56.287 0.007 0.000 0.898 3 K CB 1.441 33.944 32.500 0.005 0.000 1.128 3 K HN 0.642 nan 8.250 nan 0.000 0.460 4 S N 1.283 116.993 115.700 0.016 0.000 2.652 4 S HA 0.768 5.238 4.470 0.000 0.000 0.270 4 S C -0.500 174.116 174.600 0.027 0.000 1.243 4 S CA -0.835 57.382 58.200 0.027 0.000 0.999 4 S CB 1.534 64.757 63.200 0.038 0.000 0.973 4 S HN 0.686 nan 8.310 nan 0.000 0.544 5 A N 1.002 123.846 122.820 0.040 0.000 2.612 5 A HA 0.803 5.123 4.320 0.000 0.000 0.293 5 A C -1.502 176.110 177.584 0.047 0.000 1.075 5 A CA -0.823 51.232 52.037 0.030 0.000 0.680 5 A CB 1.179 20.185 19.000 0.011 0.000 1.279 5 A HN 1.055 nan 8.150 nan 0.000 0.411 6 L N 0.596 121.831 121.223 0.022 0.000 2.505 6 L HA 0.900 5.240 4.340 0.000 0.000 0.259 6 L C -2.278 174.580 176.870 -0.020 0.000 0.952 6 L CA -0.880 53.955 54.840 -0.008 0.000 0.840 6 L CB 1.901 43.950 42.059 -0.017 0.000 1.358 6 L HN 0.955 nan 8.230 nan 0.000 0.409 7 L N 4.536 125.752 121.223 -0.012 0.000 2.356 7 L HA 0.794 5.134 4.340 0.000 0.000 0.277 7 L C -1.446 175.475 176.870 0.085 0.000 0.996 7 L CA -0.228 54.623 54.840 0.019 0.000 0.822 7 L CB 1.891 43.935 42.059 -0.025 0.000 1.256 7 L HN 0.495 nan 8.230 nan 0.000 0.413 8 V N 6.028 125.969 119.914 0.046 0.000 2.540 8 V HA 0.472 4.592 4.120 0.000 0.000 0.302 8 V C 0.092 176.224 176.094 0.064 0.000 1.035 8 V CA -0.646 61.686 62.300 0.053 0.000 0.873 8 V CB 1.652 33.481 31.823 0.010 0.000 0.992 8 V HN 0.673 nan 8.190 nan 0.000 0.428 9 L N 2.617 123.900 121.223 0.099 0.000 2.379 9 L HA 0.434 4.774 4.340 0.000 0.000 0.269 9 L C 1.634 178.538 176.870 0.058 0.000 1.084 9 L CA -0.366 54.524 54.840 0.084 0.000 0.802 9 L CB 1.305 43.443 42.059 0.132 0.000 1.175 9 L HN 0.725 nan 8.230 nan 0.000 0.448 10 E N 0.898 121.131 120.200 0.056 0.000 2.169 10 E HA -0.289 4.061 4.350 0.000 0.000 0.202 10 E C 1.104 177.732 176.600 0.046 0.000 1.016 10 E CA 1.940 58.374 56.400 0.057 0.000 0.817 10 E CB 0.061 29.802 29.700 0.068 0.000 0.736 10 E HN 0.749 nan 8.360 nan 0.000 0.462 11 D N -1.109 119.318 120.400 0.045 0.000 2.371 11 D HA -0.070 4.570 4.640 0.000 0.000 0.221 11 D C 1.288 177.598 176.300 0.018 0.000 0.986 11 D CA 1.123 55.143 54.000 0.032 0.000 0.899 11 D CB 0.195 41.015 40.800 0.034 0.000 0.902 11 D HN 0.294 nan 8.370 nan 0.000 0.530 12 G N -0.874 107.936 108.800 0.017 0.000 2.195 12 G HA2 -0.235 3.725 3.960 0.000 0.000 0.224 12 G HA3 -0.235 3.725 3.960 0.000 0.000 0.224 12 G C 0.377 175.259 174.900 -0.030 0.000 0.990 12 G CA 0.191 45.290 45.100 -0.002 0.000 0.639 12 G HN 0.454 nan 8.290 nan 0.000 0.514 13 T N 2.205 116.740 114.554 -0.032 0.000 2.834 13 T HA 0.469 4.819 4.350 0.000 0.000 0.298 13 T C 0.316 174.908 174.700 -0.179 0.000 0.966 13 T CA 0.466 62.492 62.100 -0.123 0.000 1.141 13 T CB 1.060 69.874 68.868 -0.089 0.000 0.905 13 T HN 0.450 nan 8.240 nan 0.000 0.535 14 Q N 2.034 121.621 119.800 -0.355 0.000 2.282 14 Q HA 0.534 4.874 4.340 0.000 0.000 0.260 14 Q C -1.181 174.370 176.000 -0.749 0.000 0.964 14 Q CA -0.556 55.004 55.803 -0.406 0.000 0.880 14 Q CB 1.542 30.092 28.738 -0.314 0.000 1.286 14 Q HN 0.559 nan 8.270 nan 0.000 0.445 15 F N 1.662 121.397 119.950 -0.358 0.000 2.499 15 F HA 0.322 4.849 4.527 0.000 0.000 0.333 15 F C -0.069 175.505 175.800 -0.377 0.000 1.138 15 F CA -0.765 57.074 58.000 -0.269 0.000 0.945 15 F CB 1.206 40.115 39.000 -0.151 0.000 1.181 15 F HN 0.416 nan 8.300 nan 0.000 0.435 16 H N 1.905 121.027 119.070 0.087 0.000 2.467 16 H HA 0.755 5.312 4.556 0.000 0.000 0.326 16 H C 0.246 175.602 175.328 0.046 0.000 1.094 16 H CA -0.428 55.649 56.048 0.049 0.000 1.253 16 H CB 1.898 31.663 29.762 0.006 0.000 1.439 16 H HN 0.858 nan 8.280 nan 0.000 0.479 17 G N 1.685 110.569 108.800 0.139 0.000 2.894 17 G HA2 0.312 4.272 3.960 0.000 0.000 0.164 17 G HA3 0.312 4.272 3.960 0.000 0.000 0.164 17 G C -1.058 173.871 174.900 0.049 0.000 1.180 17 G CA -0.734 44.412 45.100 0.077 0.000 0.997 17 G HN 0.502 nan 8.290 nan 0.000 0.572 18 R N -0.197 120.315 120.500 0.021 0.000 2.686 18 R HA 0.686 5.026 4.340 0.000 0.000 0.286 18 R C -0.518 175.782 176.300 0.000 0.000 0.969 18 R CA -0.408 55.699 56.100 0.011 0.000 0.898 18 R CB 1.860 32.161 30.300 0.002 0.000 1.183 18 R HN 0.763 nan 8.270 nan 0.000 0.456 19 A N 4.517 127.338 122.820 0.003 0.000 2.409 19 A HA 0.307 4.628 4.320 0.000 0.000 0.267 19 A C 0.751 178.332 177.584 -0.005 0.000 1.127 19 A CA -0.484 51.552 52.037 -0.002 0.000 0.795 19 A CB -0.250 18.751 19.000 0.002 0.000 1.061 19 A HN 0.861 nan 8.150 nan 0.000 0.502 20 I N 0.043 120.606 120.570 -0.010 0.000 4.240 20 I HA 0.487 4.657 4.170 0.000 0.000 0.331 20 I C 0.713 176.830 176.117 -0.000 0.000 1.381 20 I CA 0.239 61.534 61.300 -0.008 0.000 1.136 20 I CB 0.373 38.362 38.000 -0.018 0.000 1.137 20 I HN 0.536 nan 8.210 nan 0.000 0.411 21 G N 1.019 109.818 108.800 -0.002 0.000 3.264 21 G HA2 0.765 4.725 3.960 0.000 0.000 0.168 21 G HA3 0.765 4.725 3.960 0.000 0.000 0.168 21 G C -0.578 174.322 174.900 0.000 0.000 1.145 21 G CA -0.258 44.844 45.100 0.004 0.000 0.855 21 G HN 0.307 nan 8.290 nan 0.000 0.629 22 A N -0.775 122.043 122.820 -0.004 0.000 2.346 22 A HA 0.577 4.897 4.320 0.000 0.000 0.252 22 A C 0.497 178.077 177.584 -0.006 0.000 1.089 22 A CA 0.229 52.262 52.037 -0.007 0.000 0.797 22 A CB -0.172 18.820 19.000 -0.012 0.000 1.047 22 A HN 0.533 nan 8.150 nan 0.000 0.494 23 T N 0.650 115.200 114.554 -0.005 0.000 2.856 23 T HA 0.604 4.954 4.350 0.000 0.000 0.292 23 T C 0.665 175.363 174.700 -0.003 0.000 0.980 23 T CA 0.816 62.914 62.100 -0.003 0.000 1.091 23 T CB 0.951 69.818 68.868 -0.001 0.000 0.936 23 T HN 1.799 nan 8.240 nan 0.000 0.503 24 G N 1.904 110.703 108.800 -0.002 0.000 2.291 24 G HA2 0.370 4.330 3.960 0.000 0.000 0.249 24 G HA3 0.370 4.330 3.960 0.000 0.000 0.249 24 G C -0.839 174.060 174.900 -0.002 0.000 1.340 24 G CA -0.219 44.881 45.100 -0.001 0.000 1.017 24 G HN 1.125 nan 8.290 nan 0.000 0.470 25 S N -0.960 114.739 115.700 -0.002 0.000 2.599 25 S HA 1.000 5.470 4.470 0.000 0.000 0.294 25 S C -0.337 174.256 174.600 -0.011 0.000 1.094 25 S CA 0.445 58.642 58.200 -0.005 0.000 0.931 25 S CB 1.989 65.191 63.200 0.003 0.000 1.093 25 S HN 2.520 nan 8.310 nan 0.000 0.488 26 A N 1.044 123.849 122.820 -0.024 0.000 2.488 26 A HA 0.765 5.085 4.320 0.000 0.000 0.298 26 A C -1.284 176.258 177.584 -0.071 0.000 1.044 26 A CA -0.725 51.288 52.037 -0.041 0.000 0.693 26 A CB 1.508 20.479 19.000 -0.048 0.000 1.272 26 A HN 1.297 nan 8.150 nan 0.000 0.402 27 V N 0.721 120.574 119.914 -0.101 0.000 2.841 27 V HA 0.974 5.095 4.120 0.000 0.000 0.310 27 V C 0.493 176.326 176.094 -0.436 0.000 1.090 27 V CA 0.222 62.399 62.300 -0.205 0.000 0.930 27 V CB 1.541 33.305 31.823 -0.099 0.000 1.014 27 V HN 1.932 nan 8.190 nan 0.000 0.425 28 G N 2.279 110.656 108.800 -0.705 0.000 2.340 28 G HA2 0.477 4.437 3.960 0.000 0.000 0.299 28 G HA3 0.477 4.437 3.960 0.000 0.000 0.299 28 G C -1.641 172.826 174.900 -0.722 0.000 1.291 28 G CA -0.577 43.938 45.100 -0.974 0.000 0.841 28 G HN 0.806 nan 8.290 nan 0.000 0.500 29 E N -0.139 119.831 120.200 -0.384 0.000 2.229 29 E HA 0.493 4.843 4.350 0.000 0.000 0.283 29 E C -0.372 176.173 176.600 -0.091 0.000 1.030 29 E CA -0.538 55.801 56.400 -0.101 0.000 0.836 29 E CB 1.340 31.085 29.700 0.074 0.000 1.068 29 E HN 0.264 nan 8.360 nan 0.000 0.401 30 V N 5.569 125.439 119.914 -0.072 0.000 2.498 30 V HA 0.273 4.393 4.120 0.000 0.000 0.279 30 V C 0.180 176.234 176.094 -0.066 0.000 1.048 30 V CA -0.325 61.927 62.300 -0.080 0.000 0.967 30 V CB 0.932 32.706 31.823 -0.081 0.000 0.988 30 V HN 0.585 nan 8.190 nan 0.000 0.473 31 V N 2.770 122.618 119.914 -0.111 0.000 3.040 31 V HA 0.791 4.911 4.120 0.000 0.000 0.312 31 V C -0.833 175.170 176.094 -0.152 0.000 1.115 31 V CA -1.078 61.098 62.300 -0.206 0.000 0.998 31 V CB 1.970 33.520 31.823 -0.455 0.000 1.042 31 V HN 0.713 nan 8.190 nan 0.000 0.433 32 F N 1.122 120.948 119.950 -0.206 0.000 2.480 32 F HA 0.777 5.304 4.527 0.000 0.000 0.329 32 F C -0.509 175.262 175.800 -0.048 0.000 1.091 32 F CA -0.899 57.023 58.000 -0.130 0.000 0.972 32 F CB 1.549 40.479 39.000 -0.117 0.000 1.150 32 F HN 0.675 nan 8.300 nan 0.000 0.467 33 N N 1.891 120.696 118.700 0.176 0.000 2.346 33 N HA 0.173 4.914 4.740 0.000 0.000 0.289 33 N C 0.140 175.800 175.510 0.251 0.000 1.027 33 N CA -0.096 53.067 53.050 0.188 0.000 0.864 33 N CB 2.165 40.719 38.487 0.111 0.000 1.370 33 N HN 0.931 nan 8.380 nan 0.000 0.481 34 T N -0.798 113.928 114.554 0.287 0.000 3.169 34 T HA 0.154 4.504 4.350 0.000 0.000 0.250 34 T C 0.461 175.275 174.700 0.191 0.000 1.111 34 T CA -0.151 62.099 62.100 0.251 0.000 1.010 34 T CB -0.216 68.815 68.868 0.273 0.000 0.984 34 T HN 0.232 nan 8.240 nan 0.000 0.537 35 S N 1.706 117.510 115.700 0.174 0.000 2.533 35 S HA 0.283 4.753 4.470 0.000 0.000 0.282 35 S C 1.185 175.858 174.600 0.121 0.000 1.304 35 S CA -0.349 57.931 58.200 0.133 0.000 1.063 35 S CB 0.512 63.785 63.200 0.121 0.000 0.881 35 S HN 0.427 nan 8.310 nan 0.000 0.493 36 M N 1.907 121.534 119.600 0.045 0.000 2.388 36 M HA 0.008 4.488 4.480 0.000 0.000 0.265 36 M C 0.925 177.195 176.300 -0.050 0.000 1.088 36 M CA 0.577 55.831 55.300 -0.077 0.000 1.134 36 M CB -0.201 32.227 32.600 -0.287 0.000 1.384 36 M HN 0.716 nan 8.290 nan 0.000 0.447 37 T N -3.275 111.279 114.554 0.001 0.000 2.916 37 T HA 0.671 5.021 4.350 0.000 0.000 0.292 37 T C 0.599 175.294 174.700 -0.009 0.000 1.064 37 T CA -0.142 61.963 62.100 0.008 0.000 1.011 37 T CB 1.972 70.811 68.868 -0.050 0.000 1.152 37 T HN 0.357 nan 8.240 nan 0.000 0.510 38 G N 0.781 109.502 108.800 -0.131 0.000 2.204 38 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 38 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 38 G C 0.260 175.068 174.900 -0.153 0.000 1.062 38 G CA 0.557 45.541 45.100 -0.194 0.000 0.798 38 G HN 1.297 nan 8.290 nan 0.000 0.496 39 Y N -1.946 118.333 120.300 -0.035 0.000 2.242 39 Y HA 0.019 4.569 4.550 0.000 0.000 0.291 39 Y C 2.450 178.317 175.900 -0.055 0.000 1.137 39 Y CA 1.709 59.787 58.100 -0.038 0.000 1.181 39 Y CB -0.516 37.930 38.460 -0.024 0.000 0.989 39 Y HN 0.437 nan 8.280 nan 0.000 0.527 40 Q N 0.856 120.415 119.800 -0.402 0.000 2.079 40 Q HA -0.211 4.129 4.340 0.000 0.000 0.200 40 Q C 1.679 177.619 176.000 -0.100 0.000 0.974 40 Q CA 2.046 57.730 55.803 -0.199 0.000 0.840 40 Q CB -0.008 28.491 28.738 -0.398 0.000 0.898 40 Q HN 0.634 nan 8.270 nan 0.000 0.430 41 E N 0.418 120.533 120.200 -0.142 0.000 2.153 41 E HA -0.162 4.188 4.350 0.000 0.000 0.194 41 E C 1.796 178.410 176.600 0.025 0.000 0.988 41 E CA 1.228 57.593 56.400 -0.059 0.000 0.811 41 E CB -0.067 29.585 29.700 -0.080 0.000 0.746 41 E HN 0.415 nan 8.360 nan 0.000 0.466 42 I N 0.224 120.810 120.570 0.026 0.000 2.252 42 I HA -0.245 3.925 4.170 0.000 0.000 0.245 42 I C 2.012 178.169 176.117 0.066 0.000 1.102 42 I CA 0.836 62.183 61.300 0.078 0.000 1.385 42 I CB -0.076 37.930 38.000 0.010 0.000 1.064 42 I HN 0.103 nan 8.210 nan 0.000 0.414 43 L N 0.095 121.342 121.223 0.040 0.000 2.046 43 L HA -0.191 4.149 4.340 0.000 0.000 0.208 43 L C 2.266 179.216 176.870 0.133 0.000 1.077 43 L CA 1.842 56.715 54.840 0.055 0.000 0.747 43 L CB -0.816 41.299 42.059 0.094 0.000 0.896 43 L HN 0.400 nan 8.230 nan 0.000 0.432 44 T N -4.007 110.636 114.554 0.148 0.000 3.272 44 T HA 0.009 4.359 4.350 0.000 0.000 0.250 44 T C 0.217 175.086 174.700 0.283 0.000 1.082 44 T CA -0.361 61.866 62.100 0.211 0.000 0.968 44 T CB -0.451 68.504 68.868 0.145 0.000 1.015 44 T HN 0.034 nan 8.240 nan 0.000 0.563 45 D N 1.924 122.497 120.400 0.288 0.000 2.317 45 D HA 0.299 4.939 4.640 0.000 0.000 0.234 45 D C -1.720 174.691 176.300 0.186 0.000 1.112 45 D CA -2.783 51.346 54.000 0.216 0.000 0.840 45 D CB 2.022 42.955 40.800 0.223 0.000 1.078 45 D HN -0.061 nan 8.370 nan 0.000 0.486 46 P HA -0.098 nan 4.420 nan 0.000 0.219 46 P C 0.910 178.144 177.300 -0.110 0.000 1.146 46 P CA 0.805 63.659 63.100 -0.409 0.000 0.808 46 P CB 0.132 31.500 31.700 -0.553 0.000 0.779 47 S N -2.086 113.549 115.700 -0.109 0.000 2.537 47 S HA -0.125 4.345 4.470 0.000 0.000 0.240 47 S C 1.165 175.665 174.600 -0.167 0.000 0.981 47 S CA 0.798 58.914 58.200 -0.140 0.000 0.948 47 S CB -1.064 62.031 63.200 -0.174 0.000 0.759 47 S HN 0.197 nan 8.310 nan 0.000 0.531 48 Y N 2.007 122.364 120.300 0.094 0.000 2.466 48 Y HA 0.327 4.877 4.550 0.000 0.000 0.272 48 Y C 1.465 177.431 175.900 0.111 0.000 1.169 48 Y CA -0.951 57.208 58.100 0.099 0.000 1.285 48 Y CB -0.390 38.123 38.460 0.089 0.000 1.078 48 Y HN 0.186 nan 8.280 nan 0.000 0.523 49 S N 1.319 117.178 115.700 0.265 0.000 2.558 49 S HA -0.032 4.438 4.470 0.000 0.000 0.293 49 S C 1.033 175.748 174.600 0.192 0.000 1.292 49 S CA -0.044 58.299 58.200 0.240 0.000 1.063 49 S CB 0.110 63.448 63.200 0.230 0.000 0.831 49 S HN 0.601 nan 8.310 nan 0.000 0.499 50 R N 1.051 121.646 120.500 0.159 0.000 3.951 50 R HA -0.141 4.199 4.340 0.000 0.000 0.352 50 R C -0.538 175.790 176.300 0.047 0.000 1.178 50 R CA 1.159 57.338 56.100 0.130 0.000 0.949 50 R CB -2.046 28.407 30.300 0.256 0.000 1.452 50 R HN 0.823 nan 8.270 nan 0.000 0.540 51 Q N 0.386 120.230 119.800 0.073 0.000 2.353 51 Q HA 0.511 4.851 4.340 0.000 0.000 0.268 51 Q C -0.275 175.721 176.000 -0.005 0.000 1.045 51 Q CA -0.746 55.084 55.803 0.046 0.000 0.811 51 Q CB 2.184 31.031 28.738 0.181 0.000 1.305 51 Q HN 0.138 nan 8.270 nan 0.000 0.447 52 I N 2.892 123.417 120.570 -0.075 0.000 2.287 52 I HA 0.172 4.342 4.170 0.000 0.000 0.290 52 I C -0.342 175.703 176.117 -0.119 0.000 1.069 52 I CA -0.632 60.606 61.300 -0.104 0.000 1.237 52 I CB 0.977 38.899 38.000 -0.131 0.000 1.418 52 I HN 0.242 nan 8.210 nan 0.000 0.481 53 V N 5.618 125.442 119.914 -0.150 0.000 2.488 53 V HA 0.190 4.310 4.120 0.000 0.000 0.277 53 V C 0.503 176.499 176.094 -0.164 0.000 1.046 53 V CA -0.155 62.020 62.300 -0.208 0.000 0.986 53 V CB 1.073 32.676 31.823 -0.366 0.000 0.989 53 V HN 0.652 nan 8.190 nan 0.000 0.475 54 T N 7.009 121.484 114.554 -0.133 0.000 2.758 54 T HA 0.597 4.948 4.350 0.000 0.000 0.285 54 T C -0.268 174.404 174.700 -0.045 0.000 0.981 54 T CA -0.313 61.724 62.100 -0.104 0.000 0.965 54 T CB 0.718 69.524 68.868 -0.104 0.000 0.927 54 T HN 0.364 nan 8.240 nan 0.000 0.448 55 L N 3.141 124.333 121.223 -0.053 0.000 2.289 55 L HA 0.359 4.699 4.340 0.000 0.000 0.285 55 L C 2.058 178.926 176.870 -0.003 0.000 1.049 55 L CA -0.770 54.072 54.840 0.004 0.000 0.804 55 L CB 1.337 43.405 42.059 0.015 0.000 1.195 55 L HN 0.797 nan 8.230 nan 0.000 0.428 56 T N -0.701 113.887 114.554 0.057 0.000 2.904 56 T HA -0.165 4.185 4.350 0.000 0.000 0.267 56 T C 0.620 175.332 174.700 0.020 0.000 1.059 56 T CA 0.606 62.717 62.100 0.019 0.000 1.137 56 T CB -0.220 68.677 68.868 0.050 0.000 0.879 56 T HN 0.346 nan 8.240 nan 0.000 0.467 57 Y N 4.899 125.193 120.300 -0.010 0.000 2.531 57 Y HA 0.292 4.842 4.550 0.000 0.000 0.347 57 Y C -1.612 174.257 175.900 -0.052 0.000 1.024 57 Y CA -3.215 54.880 58.100 -0.010 0.000 1.306 57 Y CB 0.927 39.408 38.460 0.035 0.000 1.149 57 Y HN 0.003 nan 8.280 nan 0.000 0.527 58 P HA -0.242 nan 4.420 nan 0.000 0.215 58 P C -0.196 176.703 177.300 -0.668 0.000 1.163 58 P CA 1.721 64.407 63.100 -0.690 0.000 0.894 58 P CB 0.039 31.306 31.700 -0.722 0.000 0.791 59 H N -0.028 118.634 119.070 -0.680 0.000 2.846 59 H HA 0.208 4.764 4.556 0.000 0.000 0.278 59 H C 0.145 175.413 175.328 -0.099 0.000 1.117 59 H CA -0.192 55.694 56.048 -0.269 0.000 1.406 59 H CB 0.045 29.744 29.762 -0.105 0.000 1.445 59 H HN 0.044 nan 8.280 nan 0.000 0.469 60 I N 1.882 122.415 120.570 -0.062 0.000 2.382 60 I HA 0.222 4.392 4.170 0.000 0.000 0.286 60 I C 1.233 177.084 176.117 -0.444 0.000 1.002 60 I CA -0.162 60.987 61.300 -0.252 0.000 1.135 60 I CB 1.232 39.066 38.000 -0.275 0.000 1.288 60 I HN 0.893 nan 8.210 nan 0.000 0.448 61 G N 5.225 113.616 108.800 -0.683 0.000 2.227 61 G HA2 -0.224 3.736 3.960 0.000 0.000 0.168 61 G HA3 -0.224 3.736 3.960 0.000 0.000 0.168 61 G C 0.778 175.667 174.900 -0.019 0.000 1.006 61 G CA -0.332 44.501 45.100 -0.445 0.000 0.684 61 G HN 0.457 nan 8.290 nan 0.000 0.489 62 N N 0.493 119.225 118.700 0.053 0.000 2.258 62 N HA -0.122 4.618 4.740 0.000 0.000 0.187 62 N C 2.313 177.885 175.510 0.103 0.000 1.012 62 N CA 2.135 55.234 53.050 0.083 0.000 0.870 62 N CB -0.184 38.362 38.487 0.098 0.000 0.977 62 N HN 1.104 nan 8.380 nan 0.000 0.434 63 V N -4.287 115.737 119.914 0.183 0.000 3.578 63 V HA 0.535 4.655 4.120 0.000 0.000 0.290 63 V C 1.178 177.298 176.094 0.043 0.000 1.376 63 V CA 0.186 62.533 62.300 0.079 0.000 1.083 63 V CB -0.309 31.518 31.823 0.006 0.000 0.911 63 V HN 0.317 nan 8.190 nan 0.000 0.433 64 G N 1.491 110.361 108.800 0.115 0.000 2.512 64 G HA2 -0.077 3.883 3.960 0.000 0.000 0.254 64 G HA3 -0.077 3.883 3.960 0.000 0.000 0.254 64 G C 0.101 174.993 174.900 -0.013 0.000 1.199 64 G CA 0.735 45.863 45.100 0.045 0.000 0.941 64 G HN 1.844 nan 8.290 nan 0.000 0.569 65 T N -2.051 112.416 114.554 -0.143 0.000 2.843 65 T HA 0.731 5.081 4.350 0.000 0.000 0.302 65 T C -0.756 173.791 174.700 -0.255 0.000 1.232 65 T CA 0.210 62.120 62.100 -0.317 0.000 1.009 65 T CB 2.137 70.609 68.868 -0.660 0.000 1.254 65 T HN 2.395 nan 8.240 nan 0.000 0.504 66 N N -0.959 117.575 118.700 -0.276 0.000 2.710 66 N HA 0.390 5.130 4.740 0.000 0.000 0.257 66 N C -0.455 174.979 175.510 -0.126 0.000 1.327 66 N CA -0.826 52.124 53.050 -0.166 0.000 0.861 66 N CB 0.809 39.196 38.487 -0.166 0.000 1.532 66 N HN 0.366 nan 8.380 nan 0.000 0.499 67 D N 0.283 120.663 120.400 -0.034 0.000 2.144 67 D HA -0.066 4.574 4.640 0.000 0.000 0.199 67 D C 1.757 178.057 176.300 -0.001 0.000 0.984 67 D CA 1.753 55.766 54.000 0.022 0.000 0.834 67 D CB -0.444 40.395 40.800 0.065 0.000 0.955 67 D HN 0.702 nan 8.370 nan 0.000 0.465 68 A N 0.922 123.718 122.820 -0.040 0.000 2.019 68 A HA -0.150 4.170 4.320 0.000 0.000 0.219 68 A C 1.221 178.709 177.584 -0.160 0.000 1.164 68 A CA 1.241 53.236 52.037 -0.071 0.000 0.644 68 A CB -0.159 18.778 19.000 -0.105 0.000 0.805 68 A HN 0.013 nan 8.150 nan 0.000 0.449 69 D N 0.730 121.011 120.400 -0.199 0.000 2.325 69 D HA 0.086 4.726 4.640 0.000 0.000 0.234 69 D C -0.140 176.082 176.300 -0.131 0.000 1.122 69 D CA 0.204 54.069 54.000 -0.226 0.000 0.850 69 D CB -0.023 40.583 40.800 -0.323 0.000 0.921 69 D HN 0.579 nan 8.370 nan 0.000 0.513 70 E N 0.860 121.033 120.200 -0.045 0.000 2.146 70 E HA 0.118 4.468 4.350 0.000 0.000 0.282 70 E C 0.623 177.256 176.600 0.055 0.000 0.989 70 E CA -0.265 56.155 56.400 0.033 0.000 0.799 70 E CB 1.530 31.286 29.700 0.093 0.000 1.088 70 E HN -0.057 nan 8.360 nan 0.000 0.397 71 E N 0.988 121.226 120.200 0.064 0.000 2.474 71 E HA 0.013 4.363 4.350 0.000 0.000 0.194 71 E C 0.375 177.029 176.600 0.090 0.000 1.041 71 E CA 0.265 56.702 56.400 0.062 0.000 0.874 71 E CB 0.522 30.246 29.700 0.040 0.000 0.914 71 E HN 0.493 nan 8.360 nan 0.000 0.498 72 S N -1.571 114.214 115.700 0.142 0.000 2.688 72 S HA 0.219 4.690 4.470 0.000 0.000 0.275 72 S C 0.769 175.491 174.600 0.202 0.000 1.175 72 S CA -0.058 58.253 58.200 0.186 0.000 0.818 72 S CB 1.181 64.530 63.200 0.249 0.000 1.157 72 S HN -0.076 nan 8.310 nan 0.000 0.482 73 S N -0.152 115.677 115.700 0.215 0.000 2.555 73 S HA 0.148 4.618 4.470 0.000 0.000 0.230 73 S C 0.596 175.293 174.600 0.162 0.000 0.978 73 S CA 0.585 58.889 58.200 0.173 0.000 0.934 73 S CB -0.937 62.346 63.200 0.140 0.000 0.766 73 S HN 1.019 nan 8.310 nan 0.000 0.533 74 Q N -1.093 118.795 119.800 0.147 0.000 2.737 74 Q HA 0.602 4.942 4.340 0.000 0.000 0.307 74 Q C -1.768 174.156 176.000 -0.127 0.000 0.905 74 Q CA -1.190 54.629 55.803 0.026 0.000 0.753 74 Q CB 1.293 29.982 28.738 -0.082 0.000 1.463 74 Q HN -0.018 nan 8.270 nan 0.000 0.455 75 V N 2.189 121.978 119.914 -0.208 0.000 2.461 75 V HA 0.132 4.252 4.120 0.000 0.000 0.275 75 V C 0.527 176.445 176.094 -0.294 0.000 1.047 75 V CA -0.172 62.014 62.300 -0.191 0.000 0.955 75 V CB 0.651 32.347 31.823 -0.212 0.000 0.988 75 V HN 0.752 nan 8.190 nan 0.000 0.471 76 H N 2.868 121.987 119.070 0.081 0.000 2.516 76 H HA 0.284 4.840 4.556 0.000 0.000 0.284 76 H C 1.405 176.801 175.328 0.114 0.000 0.999 76 H CA 0.732 56.846 56.048 0.110 0.000 1.303 76 H CB 0.507 30.351 29.762 0.138 0.000 1.452 76 H HN 0.699 nan 8.280 nan 0.000 0.530 77 A N 1.555 124.482 122.820 0.177 0.000 2.561 77 A HA -0.082 4.238 4.320 0.000 0.000 0.234 77 A C 1.531 179.142 177.584 0.044 0.000 1.055 77 A CA 0.128 52.221 52.037 0.093 0.000 0.756 77 A CB 0.475 19.459 19.000 -0.027 0.000 0.986 77 A HN 0.277 nan 8.150 nan 0.000 0.505 78 Q N 1.075 120.891 119.800 0.026 0.000 2.137 78 Q HA 0.238 4.578 4.340 0.000 0.000 0.198 78 Q C 0.764 176.744 176.000 -0.034 0.000 0.960 78 Q CA 1.766 57.566 55.803 -0.006 0.000 0.847 78 Q CB 0.020 28.735 28.738 -0.039 0.000 0.915 78 Q HN 1.053 nan 8.270 nan 0.000 0.448 79 G N -0.928 107.841 108.800 -0.052 0.000 2.684 79 G HA2 0.528 4.488 3.960 0.000 0.000 0.290 79 G HA3 0.528 4.488 3.960 0.000 0.000 0.290 79 G C -2.246 172.607 174.900 -0.079 0.000 1.425 79 G CA -0.588 44.473 45.100 -0.064 0.000 0.822 79 G HN 0.083 nan 8.290 nan 0.000 0.482 80 L N 0.592 121.768 121.223 -0.077 0.000 2.409 80 L HA 0.759 5.099 4.340 0.000 0.000 0.272 80 L C -0.992 175.818 176.870 -0.099 0.000 0.980 80 L CA -0.863 53.924 54.840 -0.088 0.000 0.826 80 L CB 2.034 44.054 42.059 -0.065 0.000 1.268 80 L HN 0.345 nan 8.230 nan 0.000 0.407 81 V N 6.678 126.519 119.914 -0.122 0.000 2.407 81 V HA 0.577 4.698 4.120 0.000 0.000 0.291 81 V C 0.001 176.011 176.094 -0.139 0.000 1.018 81 V CA -0.422 61.793 62.300 -0.142 0.000 0.842 81 V CB 1.283 32.992 31.823 -0.190 0.000 0.996 81 V HN 0.733 nan 8.190 nan 0.000 0.426 82 I N 1.767 122.258 120.570 -0.131 0.000 3.042 82 I HA 0.727 4.897 4.170 0.000 0.000 0.310 82 I C 0.769 176.800 176.117 -0.144 0.000 1.117 82 I CA -1.043 60.174 61.300 -0.139 0.000 1.003 82 I CB 2.418 40.334 38.000 -0.139 0.000 1.228 82 I HN 0.404 nan 8.210 nan 0.000 0.443 83 R N 1.777 122.172 120.500 -0.175 0.000 2.066 83 R HA 0.186 4.527 4.340 0.000 0.000 0.224 83 R C -0.406 175.784 176.300 -0.183 0.000 1.122 83 R CA 1.593 57.583 56.100 -0.184 0.000 0.974 83 R CB -0.115 30.044 30.300 -0.236 0.000 0.871 83 R HN 0.908 nan 8.270 nan 0.000 0.435 84 D N -0.968 119.302 120.400 -0.216 0.000 2.964 84 D HA 0.235 4.875 4.640 0.000 0.000 0.234 84 D C -1.921 174.336 176.300 -0.072 0.000 1.223 84 D CA -0.627 53.281 54.000 -0.154 0.000 0.889 84 D CB 1.223 41.875 40.800 -0.247 0.000 1.609 84 D HN 0.043 nan 8.370 nan 0.000 0.523 85 L N 5.533 126.734 121.223 -0.036 0.000 2.264 85 L HA 0.578 4.918 4.340 0.000 0.000 0.287 85 L C -2.232 174.647 176.870 0.014 0.000 1.039 85 L CA -1.554 53.269 54.840 -0.028 0.000 0.829 85 L CB 0.667 42.702 42.059 -0.040 0.000 1.211 85 L HN 0.289 nan 8.230 nan 0.000 0.427 86 P HA -0.076 nan 4.420 nan 0.000 0.267 86 P C 0.722 178.024 177.300 0.003 0.000 1.201 86 P CA -0.324 62.789 63.100 0.022 0.000 0.775 86 P CB 0.778 32.469 31.700 -0.015 0.000 0.854 87 L N 1.625 122.849 121.223 0.000 0.000 2.046 87 L HA -0.006 4.334 4.340 0.000 0.000 0.208 87 L C 1.401 178.272 176.870 0.001 0.000 1.077 87 L CA 1.601 56.441 54.840 0.001 0.000 0.747 87 L CB -1.057 41.001 42.059 -0.002 0.000 0.896 87 L HN 0.522 nan 8.230 nan 0.000 0.432 88 I N -4.661 115.907 120.570 -0.004 0.000 2.934 88 I HA 0.732 4.902 4.170 0.000 0.000 0.306 88 I C -0.569 175.551 176.117 0.004 0.000 1.110 88 I CA -1.130 60.171 61.300 0.003 0.000 1.019 88 I CB 2.047 40.051 38.000 0.006 0.000 1.227 88 I HN -0.195 nan 8.210 nan 0.000 0.434 89 A N 2.403 125.231 122.820 0.014 0.000 2.292 89 A HA 0.720 5.040 4.320 0.000 0.000 0.319 89 A C -0.218 177.379 177.584 0.023 0.000 1.206 89 A CA -0.472 51.579 52.037 0.022 0.000 0.835 89 A CB 1.089 20.103 19.000 0.024 0.000 1.164 89 A HN 0.730 nan 8.150 nan 0.000 0.505 90 S N 2.890 118.606 115.700 0.028 0.000 2.279 90 S HA 0.438 4.908 4.470 0.000 0.000 0.176 90 S C -1.108 173.522 174.600 0.050 0.000 1.554 90 S CA -0.671 57.550 58.200 0.036 0.000 1.242 90 S CB -0.363 62.856 63.200 0.031 0.000 1.163 90 S HN 0.834 nan 8.310 nan 0.000 0.449 91 N N 2.764 121.491 118.700 0.044 0.000 2.431 91 N HA 0.158 4.898 4.740 0.000 0.000 0.275 91 N C 0.551 176.081 175.510 0.034 0.000 1.091 91 N CA -0.565 52.514 53.050 0.048 0.000 0.922 91 N CB 0.962 39.425 38.487 -0.040 0.000 1.666 91 N HN 0.404 nan 8.380 nan 0.000 0.484 92 F N 3.463 123.427 119.950 0.024 0.000 2.250 92 F HA 0.053 4.581 4.527 0.000 0.000 0.301 92 F C 1.596 177.417 175.800 0.035 0.000 1.077 92 F CA 0.929 58.948 58.000 0.031 0.000 1.348 92 F CB -0.143 38.880 39.000 0.037 0.000 1.040 92 F HN 0.400 nan 8.300 nan 0.000 0.509 93 R N 0.542 120.494 120.500 -0.914 0.000 2.240 93 R HA -0.023 4.317 4.340 0.000 0.000 0.203 93 R C 0.426 176.551 176.300 -0.292 0.000 1.011 93 R CA 0.337 56.025 56.100 -0.686 0.000 1.007 93 R CB -0.719 29.098 30.300 -0.805 0.000 0.911 93 R HN 0.278 nan 8.270 nan 0.000 0.468 94 N N 1.195 119.775 118.700 -0.201 0.000 2.412 94 N HA -0.082 4.658 4.740 0.000 0.000 0.254 94 N C 0.583 176.058 175.510 -0.059 0.000 1.232 94 N CA 0.807 53.791 53.050 -0.110 0.000 0.880 94 N CB 0.930 39.383 38.487 -0.057 0.000 1.076 94 N HN 0.095 nan 8.380 nan 0.000 0.458 95 T N -0.183 114.342 114.554 -0.048 0.000 2.966 95 T HA 0.230 4.580 4.350 0.000 0.000 0.254 95 T C 0.096 174.806 174.700 0.018 0.000 0.961 95 T CA -0.402 61.694 62.100 -0.007 0.000 0.915 95 T CB 0.025 68.894 68.868 0.002 0.000 1.186 95 T HN 0.594 nan 8.240 nan 0.000 0.505 96 E N 2.134 122.340 120.200 0.009 0.000 2.343 96 E HA 0.231 4.581 4.350 0.000 0.000 0.286 96 E C -1.547 175.076 176.600 0.037 0.000 0.915 96 E CA -0.783 55.647 56.400 0.049 0.000 0.784 96 E CB 1.474 31.246 29.700 0.120 0.000 1.251 96 E HN 0.385 nan 8.360 nan 0.000 0.407 97 D N 3.991 124.422 120.400 0.052 0.000 2.419 97 D HA -0.081 4.559 4.640 0.000 0.000 0.236 97 D C 1.187 177.536 176.300 0.082 0.000 1.165 97 D CA -0.390 53.639 54.000 0.050 0.000 0.882 97 D CB 1.328 42.152 40.800 0.041 0.000 1.201 97 D HN 0.423 nan 8.370 nan 0.000 0.443 98 L N 2.539 123.801 121.223 0.064 0.000 1.990 98 L HA -0.249 4.091 4.340 0.000 0.000 0.213 98 L C 2.589 179.538 176.870 0.132 0.000 1.072 98 L CA 2.080 56.976 54.840 0.093 0.000 0.755 98 L CB -1.217 40.839 42.059 -0.005 0.000 0.889 98 L HN 0.651 nan 8.230 nan 0.000 0.432 99 S N -1.219 114.525 115.700 0.073 0.000 2.368 99 S HA -0.251 4.219 4.470 0.000 0.000 0.226 99 S C 2.074 176.728 174.600 0.090 0.000 1.044 99 S CA 1.798 60.036 58.200 0.063 0.000 1.062 99 S CB -0.449 62.772 63.200 0.035 0.000 0.931 99 S HN 0.695 nan 8.310 nan 0.000 0.440 100 S N -0.115 115.646 115.700 0.102 0.000 2.365 100 S HA -0.165 4.305 4.470 0.000 0.000 0.225 100 S C 1.600 176.296 174.600 0.160 0.000 1.039 100 S CA 1.678 59.943 58.200 0.108 0.000 1.033 100 S CB -0.691 62.572 63.200 0.105 0.000 0.887 100 S HN 0.701 nan 8.310 nan 0.000 0.447 101 Y N 2.071 122.414 120.300 0.072 0.000 2.181 101 Y HA -0.086 4.464 4.550 0.000 0.000 0.288 101 Y C 1.924 177.918 175.900 0.156 0.000 1.146 101 Y CA 1.236 59.410 58.100 0.124 0.000 1.164 101 Y CB -0.378 38.133 38.460 0.085 0.000 0.982 101 Y HN 0.145 nan 8.280 nan 0.000 0.515 102 L N -0.248 121.071 121.223 0.160 0.000 2.056 102 L HA -0.217 4.123 4.340 0.000 0.000 0.207 102 L C 2.416 179.298 176.870 0.019 0.000 1.078 102 L CA 1.575 56.449 54.840 0.057 0.000 0.749 102 L CB -0.474 41.626 42.059 0.068 0.000 0.901 102 L HN 0.119 nan 8.230 nan 0.000 0.433 103 K N -0.070 120.346 120.400 0.028 0.000 2.025 103 K HA -0.208 4.112 4.320 0.000 0.000 0.207 103 K C 2.218 178.799 176.600 -0.030 0.000 1.049 103 K CA 1.350 57.639 56.287 0.003 0.000 0.933 103 K CB -0.205 32.302 32.500 0.012 0.000 0.714 103 K HN 0.173 nan 8.250 nan 0.000 0.438 104 R N 0.599 121.077 120.500 -0.038 0.000 2.117 104 R HA -0.182 4.158 4.340 0.000 0.000 0.243 104 R C 1.470 177.606 176.300 -0.272 0.000 1.143 104 R CA 1.650 57.676 56.100 -0.123 0.000 0.968 104 R CB -0.238 30.004 30.300 -0.097 0.000 0.863 104 R HN 0.394 nan 8.270 nan 0.000 0.444 105 H N 0.283 119.213 119.070 -0.233 0.000 2.539 105 H HA 0.093 4.649 4.556 0.000 0.000 0.267 105 H C 0.050 175.290 175.328 -0.148 0.000 0.982 105 H CA 0.237 56.142 56.048 -0.238 0.000 1.146 105 H CB 0.050 29.593 29.762 -0.366 0.000 1.382 105 H HN 0.383 nan 8.280 nan 0.000 0.577 106 N N 0.954 119.624 118.700 -0.050 0.000 2.740 106 N HA -0.163 4.577 4.740 0.000 0.000 0.248 106 N C -0.761 174.739 175.510 -0.017 0.000 1.062 106 N CA 0.214 53.242 53.050 -0.036 0.000 0.704 106 N CB -0.816 37.641 38.487 -0.049 0.000 0.968 106 N HN 0.229 nan 8.380 nan 0.000 0.547 107 I N 1.244 121.809 120.570 -0.007 0.000 2.331 107 I HA 0.225 4.395 4.170 0.000 0.000 0.292 107 I C 1.056 177.166 176.117 -0.012 0.000 0.998 107 I CA -0.526 60.768 61.300 -0.010 0.000 1.267 107 I CB 1.367 39.361 38.000 -0.009 0.000 1.386 107 I HN -0.239 nan 8.210 nan 0.000 0.476 108 V N 6.182 126.086 119.914 -0.017 0.000 2.470 108 V HA 0.519 4.639 4.120 0.000 0.000 0.276 108 V C 0.591 176.669 176.094 -0.026 0.000 1.040 108 V CA -0.150 62.139 62.300 -0.019 0.000 1.008 108 V CB 0.843 32.653 31.823 -0.021 0.000 0.990 108 V HN 0.927 nan 8.190 nan 0.000 0.477 109 A N 6.158 128.964 122.820 -0.024 0.000 2.486 109 A HA 0.846 5.167 4.320 0.000 0.000 0.300 109 A C -1.031 176.532 177.584 -0.034 0.000 1.048 109 A CA -0.519 51.498 52.037 -0.034 0.000 0.696 109 A CB 1.513 20.494 19.000 -0.031 0.000 1.278 109 A HN 0.806 nan 8.150 nan 0.000 0.405 110 I N 1.068 121.609 120.570 -0.048 0.000 2.693 110 I HA 0.855 5.025 4.170 0.000 0.000 0.303 110 I C -0.001 176.083 176.117 -0.055 0.000 1.025 110 I CA -0.640 60.634 61.300 -0.043 0.000 1.086 110 I CB 1.965 39.940 38.000 -0.043 0.000 1.268 110 I HN 0.952 nan 8.210 nan 0.000 0.440 111 A N 3.479 126.273 122.820 -0.042 0.000 2.530 111 A HA 0.629 4.949 4.320 0.000 0.000 0.288 111 A C -0.770 176.792 177.584 -0.037 0.000 1.172 111 A CA -0.246 51.759 52.037 -0.053 0.000 0.733 111 A CB 1.054 20.023 19.000 -0.051 0.000 1.320 111 A HN 0.817 nan 8.150 nan 0.000 0.419 112 D N -1.309 119.061 120.400 -0.049 0.000 2.947 112 D HA -0.161 4.479 4.640 0.000 0.000 0.224 112 D C -0.137 176.157 176.300 -0.010 0.000 1.132 112 D CA 1.731 55.710 54.000 -0.034 0.000 0.801 112 D CB -1.973 38.818 40.800 -0.015 0.000 1.097 112 D HN 0.935 nan 8.370 nan 0.000 0.431 113 I N -3.606 116.952 120.570 -0.020 0.000 2.910 113 I HA 0.505 4.675 4.170 0.000 0.000 0.310 113 I C 0.261 176.385 176.117 0.011 0.000 1.043 113 I CA -0.868 60.455 61.300 0.038 0.000 1.053 113 I CB 1.494 39.541 38.000 0.078 0.000 1.242 113 I HN -0.327 nan 8.210 nan 0.000 0.452 114 D N 2.754 123.209 120.400 0.091 0.000 2.441 114 D HA 0.044 4.684 4.640 0.000 0.000 0.243 114 D C 1.267 177.565 176.300 -0.003 0.000 1.257 114 D CA 0.372 54.400 54.000 0.047 0.000 1.027 114 D CB 0.615 41.471 40.800 0.094 0.000 1.084 114 D HN 0.802 nan 8.370 nan 0.000 0.514 115 T N 0.854 115.348 114.554 -0.100 0.000 2.915 115 T HA -0.188 4.162 4.350 0.000 0.000 0.269 115 T C 1.895 176.497 174.700 -0.165 0.000 1.071 115 T CA 0.630 62.629 62.100 -0.169 0.000 1.132 115 T CB 0.116 68.882 68.868 -0.169 0.000 0.878 115 T HN 0.319 nan 8.240 nan 0.000 0.479 116 R N 1.665 122.087 120.500 -0.130 0.000 2.073 116 R HA -0.056 4.284 4.340 0.000 0.000 0.234 116 R C 2.609 178.830 176.300 -0.131 0.000 1.134 116 R CA 1.625 57.638 56.100 -0.146 0.000 0.952 116 R CB -0.265 29.965 30.300 -0.116 0.000 0.850 116 R HN 0.490 nan 8.270 nan 0.000 0.433 117 K N 0.335 120.706 120.400 -0.048 0.000 2.097 117 K HA -0.172 4.148 4.320 0.000 0.000 0.206 117 K C 2.027 178.650 176.600 0.038 0.000 1.049 117 K CA 1.381 57.674 56.287 0.010 0.000 0.933 117 K CB -0.156 32.395 32.500 0.085 0.000 0.717 117 K HN 0.208 nan 8.250 nan 0.000 0.442 118 L N 1.464 122.697 121.223 0.016 0.000 2.027 118 L HA -0.092 4.248 4.340 0.000 0.000 0.206 118 L C 1.940 178.707 176.870 -0.172 0.000 1.074 118 L CA 2.032 56.821 54.840 -0.086 0.000 0.745 118 L CB -1.041 40.754 42.059 -0.439 0.000 0.898 118 L HN 0.148 nan 8.230 nan 0.000 0.433 119 T N 0.337 114.716 114.554 -0.291 0.000 2.607 119 T HA -0.213 4.137 4.350 0.000 0.000 0.267 119 T C 1.946 176.328 174.700 -0.531 0.000 1.049 119 T CA 1.918 63.672 62.100 -0.576 0.000 1.162 119 T CB -0.293 68.146 68.868 -0.715 0.000 0.863 119 T HN 0.374 nan 8.240 nan 0.000 0.424 120 R N 0.464 120.754 120.500 -0.351 0.000 2.139 120 R HA -0.079 4.261 4.340 0.000 0.000 0.243 120 R C 2.400 178.600 176.300 -0.168 0.000 1.145 120 R CA 1.035 56.982 56.100 -0.254 0.000 0.976 120 R CB -0.721 29.482 30.300 -0.162 0.000 0.866 120 R HN 0.280 nan 8.270 nan 0.000 0.449 121 L N 1.166 122.324 121.223 -0.107 0.000 2.005 121 L HA -0.107 4.233 4.340 0.000 0.000 0.207 121 L C 2.023 178.879 176.870 -0.023 0.000 1.072 121 L CA 1.599 56.420 54.840 -0.031 0.000 0.744 121 L CB -0.570 41.513 42.059 0.040 0.000 0.895 121 L HN 0.080 nan 8.230 nan 0.000 0.433 122 L N -0.290 120.913 121.223 -0.035 0.000 2.017 122 L HA -0.195 4.145 4.340 0.000 0.000 0.208 122 L C 2.859 179.727 176.870 -0.004 0.000 1.073 122 L CA 1.794 56.659 54.840 0.041 0.000 0.745 122 L CB -0.723 41.425 42.059 0.148 0.000 0.894 122 L HN 0.384 nan 8.230 nan 0.000 0.432 123 R N 0.100 120.463 120.500 -0.229 0.000 2.081 123 R HA -0.169 4.172 4.340 0.000 0.000 0.235 123 R C 2.062 178.327 176.300 -0.058 0.000 1.131 123 R CA 1.386 57.202 56.100 -0.472 0.000 0.960 123 R CB -0.090 29.830 30.300 -0.634 0.000 0.856 123 R HN 0.296 nan 8.270 nan 0.000 0.436 124 E N 0.985 121.156 120.200 -0.049 0.000 2.028 124 E HA -0.094 4.256 4.350 0.000 0.000 0.190 124 E C 1.363 178.002 176.600 0.065 0.000 0.984 124 E CA 1.296 57.706 56.400 0.017 0.000 0.800 124 E CB 0.058 29.753 29.700 -0.009 0.000 0.758 124 E HN 0.369 nan 8.360 nan 0.000 0.448 125 K N 0.021 120.456 120.400 0.059 0.000 2.372 125 K HA 0.245 4.565 4.320 0.000 0.000 0.200 125 K C 0.398 177.060 176.600 0.103 0.000 1.022 125 K CA 0.378 56.708 56.287 0.072 0.000 1.125 125 K CB 1.018 33.547 32.500 0.049 0.000 0.855 125 K HN 0.177 nan 8.250 nan 0.000 0.524 126 G N 1.620 110.516 108.800 0.159 0.000 2.814 126 G HA2 -0.208 3.752 3.960 0.000 0.000 0.677 126 G HA3 -0.208 3.752 3.960 0.000 0.000 0.677 126 G C -0.228 174.765 174.900 0.155 0.000 1.429 126 G CA -0.639 44.584 45.100 0.205 0.000 0.868 126 G HN 0.324 nan 8.290 nan 0.000 0.553 127 A N 0.492 123.407 122.820 0.158 0.000 2.587 127 A HA 0.485 4.805 4.320 0.000 0.000 0.233 127 A C 0.731 178.362 177.584 0.078 0.000 1.049 127 A CA 1.595 53.695 52.037 0.106 0.000 0.754 127 A CB 0.169 19.210 19.000 0.068 0.000 0.977 127 A HN 0.976 nan 8.150 nan 0.000 0.509 128 Q N 0.647 120.486 119.800 0.065 0.000 2.416 128 Q HA 0.313 4.653 4.340 0.000 0.000 0.281 128 Q C -1.195 174.834 176.000 0.048 0.000 1.067 128 Q CA -1.088 54.753 55.803 0.064 0.000 0.809 128 Q CB 1.890 30.665 28.738 0.061 0.000 1.418 128 Q HN 0.864 nan 8.270 nan 0.000 0.411 129 N N -0.049 118.693 118.700 0.071 0.000 2.492 129 N HA 0.667 5.407 4.740 0.000 0.000 0.289 129 N C -0.488 175.018 175.510 -0.007 0.000 1.133 129 N CA -0.136 52.931 53.050 0.028 0.000 0.961 129 N CB 1.708 40.296 38.487 0.168 0.000 1.186 129 N HN 0.730 nan 8.380 nan 0.000 0.493 130 G N -1.262 107.485 108.800 -0.087 0.000 2.727 130 G HA2 0.533 4.493 3.960 0.000 0.000 0.289 130 G HA3 0.533 4.493 3.960 0.000 0.000 0.289 130 G C -1.643 173.205 174.900 -0.086 0.000 1.418 130 G CA -0.435 44.633 45.100 -0.053 0.000 0.818 130 G HN 0.680 nan 8.290 nan 0.000 0.486 131 C N 0.215 119.487 119.300 -0.046 0.000 2.609 131 C HA 0.799 5.259 4.460 0.000 0.000 0.313 131 C C -0.745 174.223 174.990 -0.037 0.000 1.175 131 C CA -0.753 58.237 59.018 -0.047 0.000 1.434 131 C CB -0.140 27.591 27.740 -0.015 0.000 2.005 131 C HN 0.589 nan 8.230 nan 0.000 0.471 132 I N 6.171 126.714 120.570 -0.045 0.000 2.362 132 I HA 0.470 4.640 4.170 0.000 0.000 0.289 132 I C -0.416 175.689 176.117 -0.021 0.000 0.994 132 I CA -0.326 60.952 61.300 -0.037 0.000 1.158 132 I CB 1.376 39.346 38.000 -0.049 0.000 1.315 132 I HN 0.536 nan 8.210 nan 0.000 0.451 133 I N 5.829 126.394 120.570 -0.009 0.000 2.389 133 I HA 0.540 4.711 4.170 0.000 0.000 0.288 133 I C -0.060 176.061 176.117 0.005 0.000 0.999 133 I CA -0.387 60.913 61.300 0.000 0.000 1.129 133 I CB 1.854 39.860 38.000 0.009 0.000 1.288 133 I HN 0.596 nan 8.210 nan 0.000 0.444 134 A N 4.948 127.769 122.820 0.003 0.000 2.304 134 A HA 0.965 5.285 4.320 0.000 0.000 0.314 134 A C -0.043 177.545 177.584 0.007 0.000 1.187 134 A CA -0.237 51.803 52.037 0.005 0.000 0.810 134 A CB 1.139 20.139 19.000 -0.001 0.000 1.183 134 A HN 0.925 nan 8.150 nan 0.000 0.487 135 G N 0.952 109.759 108.800 0.011 0.000 2.327 135 G HA2 0.342 4.302 3.960 0.000 0.000 0.291 135 G HA3 0.342 4.302 3.960 0.000 0.000 0.291 135 G C -0.290 174.617 174.900 0.012 0.000 1.290 135 G CA 0.023 45.129 45.100 0.010 0.000 0.857 135 G HN 0.355 nan 8.290 nan 0.000 0.520 136 D N 0.071 120.477 120.400 0.010 0.000 2.156 136 D HA -0.100 4.540 4.640 0.000 0.000 0.190 136 D C 0.885 177.192 176.300 0.012 0.000 0.998 136 D CA 1.557 55.562 54.000 0.009 0.000 0.842 136 D CB 0.008 40.812 40.800 0.006 0.000 0.974 136 D HN 0.325 nan 8.370 nan 0.000 0.447 137 N N 0.623 119.331 118.700 0.013 0.000 2.746 137 N HA 0.249 4.989 4.740 0.000 0.000 0.250 137 N C -2.649 172.875 175.510 0.023 0.000 1.146 137 N CA -0.918 52.142 53.050 0.016 0.000 0.828 137 N CB 1.957 40.451 38.487 0.011 0.000 1.158 137 N HN -0.056 nan 8.380 nan 0.000 0.519 138 P HA 0.049 nan 4.420 nan 0.000 0.271 138 P C -0.726 176.598 177.300 0.040 0.000 1.216 138 P CA -0.067 63.054 63.100 0.035 0.000 0.771 138 P CB 0.699 32.425 31.700 0.043 0.000 0.864 139 D N 1.931 122.350 120.400 0.031 0.000 2.411 139 D HA 0.320 4.960 4.640 0.000 0.000 0.225 139 D C 1.229 177.549 176.300 0.033 0.000 1.156 139 D CA -0.326 53.692 54.000 0.030 0.000 0.874 139 D CB 0.550 41.364 40.800 0.022 0.000 1.034 139 D HN 0.271 nan 8.370 nan 0.000 0.502 140 A N 3.867 126.714 122.820 0.045 0.000 1.948 140 A HA -0.128 4.193 4.320 0.000 0.000 0.220 140 A C 2.115 179.715 177.584 0.026 0.000 1.177 140 A CA 1.889 53.951 52.037 0.041 0.000 0.636 140 A CB -0.590 18.451 19.000 0.068 0.000 0.815 140 A HN 0.630 nan 8.150 nan 0.000 0.449 141 A N -0.926 121.909 122.820 0.025 0.000 1.968 141 A HA 0.087 4.407 4.320 0.000 0.000 0.217 141 A C 2.082 179.679 177.584 0.021 0.000 1.169 141 A CA 1.508 53.557 52.037 0.020 0.000 0.638 141 A CB -0.469 18.541 19.000 0.018 0.000 0.812 141 A HN 0.630 nan 8.150 nan 0.000 0.446 142 L N -0.228 121.008 121.223 0.021 0.000 2.056 142 L HA -0.007 4.333 4.340 0.000 0.000 0.207 142 L C 2.661 179.545 176.870 0.023 0.000 1.078 142 L CA 2.005 56.858 54.840 0.022 0.000 0.749 142 L CB -0.758 41.313 42.059 0.020 0.000 0.901 142 L HN 0.331 nan 8.230 nan 0.000 0.433 143 A N -0.445 122.387 122.820 0.020 0.000 1.873 143 A HA -0.241 4.079 4.320 0.000 0.000 0.218 143 A C 2.232 179.829 177.584 0.022 0.000 1.193 143 A CA 2.085 54.132 52.037 0.017 0.000 0.629 143 A CB -1.189 17.817 19.000 0.010 0.000 0.826 143 A HN 0.461 nan 8.150 nan 0.000 0.447 144 L N 0.237 121.473 121.223 0.022 0.000 2.013 144 L HA -0.204 4.136 4.340 0.000 0.000 0.212 144 L C 2.243 179.134 176.870 0.036 0.000 1.073 144 L CA 2.676 57.532 54.840 0.027 0.000 0.753 144 L CB -1.098 40.974 42.059 0.022 0.000 0.890 144 L HN 0.643 nan 8.230 nan 0.000 0.432 145 E N -0.277 119.943 120.200 0.033 0.000 2.033 145 E HA -0.295 4.055 4.350 0.000 0.000 0.199 145 E C 2.064 178.695 176.600 0.051 0.000 1.011 145 E CA 2.018 58.441 56.400 0.037 0.000 0.815 145 E CB -0.063 29.656 29.700 0.031 0.000 0.755 145 E HN 0.578 nan 8.360 nan 0.000 0.451 146 K N -0.015 120.415 120.400 0.050 0.000 2.209 146 K HA -0.104 4.216 4.320 0.000 0.000 0.204 146 K C 2.061 178.716 176.600 0.093 0.000 1.048 146 K CA 0.977 57.305 56.287 0.068 0.000 0.940 146 K CB -0.085 32.447 32.500 0.052 0.000 0.729 146 K HN 0.110 nan 8.250 nan 0.000 0.451 147 A N 1.841 124.703 122.820 0.071 0.000 1.872 147 A HA -0.090 4.230 4.320 0.000 0.000 0.214 147 A C 2.112 179.775 177.584 0.132 0.000 1.187 147 A CA 0.917 53.003 52.037 0.082 0.000 0.614 147 A CB -0.331 18.696 19.000 0.045 0.000 0.826 147 A HN 0.144 nan 8.150 nan 0.000 0.442 148 R N -0.486 120.071 120.500 0.094 0.000 2.117 148 R HA -0.148 4.192 4.340 0.000 0.000 0.243 148 R C 2.200 178.557 176.300 0.096 0.000 1.143 148 R CA 1.286 57.438 56.100 0.086 0.000 0.968 148 R CB -0.396 29.938 30.300 0.057 0.000 0.863 148 R HN 0.504 nan 8.270 nan 0.000 0.444 149 A N 0.367 123.248 122.820 0.101 0.000 2.209 149 A HA -0.070 4.250 4.320 0.000 0.000 0.212 149 A C 0.538 178.195 177.584 0.122 0.000 1.158 149 A CA -0.030 52.061 52.037 0.089 0.000 0.742 149 A CB -0.349 18.699 19.000 0.080 0.000 0.790 149 A HN 0.235 nan 8.150 nan 0.000 0.472 150 F N 1.274 121.239 119.950 0.024 0.000 2.572 150 F HA 0.256 4.783 4.527 0.000 0.000 0.370 150 F C -1.068 174.751 175.800 0.030 0.000 1.103 150 F CA -2.096 55.921 58.000 0.028 0.000 1.286 150 F CB 0.789 39.807 39.000 0.030 0.000 1.105 150 F HN 0.008 nan 8.300 nan 0.000 0.583 151 P HA 0.117 nan 4.420 nan 0.000 0.213 151 P C -0.148 176.910 177.300 -0.404 0.000 1.170 151 P CA 1.563 64.360 63.100 -0.505 0.000 0.893 151 P CB -0.213 31.162 31.700 -0.543 0.000 0.784 152 G N -1.097 107.310 108.800 -0.656 0.000 3.014 152 G HA2 -0.090 3.870 3.960 0.000 0.000 0.683 152 G HA3 -0.090 3.870 3.960 0.000 0.000 0.683 152 G C 0.144 175.017 174.900 -0.045 0.000 1.271 152 G CA -0.534 44.479 45.100 -0.144 0.000 0.843 152 G HN 0.165 nan 8.290 nan 0.000 0.612 153 L N 0.819 122.147 121.223 0.175 0.000 2.549 153 L HA 0.028 4.368 4.340 0.000 0.000 0.230 153 L C 1.581 178.612 176.870 0.268 0.000 1.162 153 L CA 0.538 55.516 54.840 0.231 0.000 0.834 153 L CB -0.304 41.947 42.059 0.320 0.000 0.947 153 L HN 0.627 nan 8.230 nan 0.000 0.452 154 N N 1.039 119.866 118.700 0.212 0.000 2.427 154 N HA 0.128 4.869 4.740 0.000 0.000 0.269 154 N C 1.018 176.580 175.510 0.087 0.000 1.235 154 N CA 0.574 53.756 53.050 0.221 0.000 0.934 154 N CB 0.336 38.914 38.487 0.151 0.000 1.121 154 N HN 0.309 nan 8.380 nan 0.000 0.480 155 G N 3.510 112.330 108.800 0.033 0.000 2.137 155 G HA2 -0.280 3.680 3.960 0.000 0.000 0.237 155 G HA3 -0.280 3.680 3.960 0.000 0.000 0.237 155 G C -0.011 174.865 174.900 -0.041 0.000 1.002 155 G CA -0.103 44.972 45.100 -0.040 0.000 0.702 155 G HN 0.598 nan 8.290 nan 0.000 0.515 156 M N 1.510 121.099 119.600 -0.018 0.000 2.061 156 M HA 0.432 4.912 4.480 0.000 0.000 0.346 156 M C -0.642 175.649 176.300 -0.015 0.000 1.112 156 M CA -0.778 54.520 55.300 -0.003 0.000 1.021 156 M CB 0.793 33.407 32.600 0.025 0.000 1.530 156 M HN 0.105 nan 8.290 nan 0.000 0.437 157 D N 4.964 125.360 120.400 -0.006 0.000 2.339 157 D HA 0.197 4.837 4.640 0.000 0.000 0.241 157 D C 0.112 176.445 176.300 0.054 0.000 1.183 157 D CA 0.039 54.046 54.000 0.011 0.000 0.859 157 D CB 0.708 41.541 40.800 0.054 0.000 1.067 157 D HN 0.749 nan 8.370 nan 0.000 0.484 158 L N 3.304 124.561 121.223 0.056 0.000 2.575 158 L HA 0.220 4.560 4.340 0.000 0.000 0.228 158 L C 2.321 179.253 176.870 0.102 0.000 1.075 158 L CA 0.272 55.164 54.840 0.086 0.000 0.867 158 L CB -0.058 42.060 42.059 0.098 0.000 1.097 158 L HN 0.491 nan 8.230 nan 0.000 0.485 159 A N 1.911 124.797 122.820 0.110 0.000 1.903 159 A HA -0.290 4.030 4.320 0.000 0.000 0.219 159 A C 2.249 179.958 177.584 0.209 0.000 1.191 159 A CA 2.471 54.619 52.037 0.185 0.000 0.638 159 A CB -0.505 18.632 19.000 0.228 0.000 0.823 159 A HN 0.540 nan 8.150 nan 0.000 0.451 160 K N -0.562 119.955 120.400 0.194 0.000 2.211 160 K HA -0.156 4.164 4.320 0.000 0.000 0.204 160 K C 1.306 177.954 176.600 0.080 0.000 1.047 160 K CA 1.557 57.909 56.287 0.109 0.000 0.935 160 K CB -0.262 32.263 32.500 0.043 0.000 0.728 160 K HN 0.524 nan 8.250 nan 0.000 0.452 161 E N 1.195 121.451 120.200 0.094 0.000 2.216 161 E HA -0.081 4.269 4.350 0.000 0.000 0.192 161 E C 2.112 178.774 176.600 0.103 0.000 0.988 161 E CA 1.453 57.907 56.400 0.090 0.000 0.834 161 E CB 0.316 30.073 29.700 0.095 0.000 0.772 161 E HN 0.466 nan 8.360 nan 0.000 0.479 162 V N -1.804 118.175 119.914 0.108 0.000 3.661 162 V HA 0.171 4.291 4.120 0.000 0.000 0.271 162 V C 1.176 177.328 176.094 0.098 0.000 1.315 162 V CA -0.057 62.309 62.300 0.110 0.000 1.072 162 V CB 0.407 32.268 31.823 0.063 0.000 0.830 162 V HN -0.068 nan 8.190 nan 0.000 0.443 163 T N 1.606 116.218 114.554 0.096 0.000 2.795 163 T HA 0.181 4.531 4.350 0.000 0.000 0.314 163 T C 0.460 175.213 174.700 0.087 0.000 1.069 163 T CA 1.093 63.243 62.100 0.083 0.000 1.071 163 T CB 0.757 69.670 68.868 0.076 0.000 0.988 163 T HN 0.700 nan 8.240 nan 0.000 0.543 164 T N 1.496 116.111 114.554 0.101 0.000 2.918 164 T HA 0.454 4.804 4.350 0.000 0.000 0.302 164 T C 1.233 175.988 174.700 0.092 0.000 1.045 164 T CA -0.060 62.125 62.100 0.142 0.000 1.114 164 T CB 0.296 69.342 68.868 0.297 0.000 0.965 164 T HN 0.699 nan 8.240 nan 0.000 0.540 165 A N 4.098 126.970 122.820 0.087 0.000 1.840 165 A HA 0.165 4.485 4.320 0.000 0.000 0.214 165 A C 0.706 178.326 177.584 0.061 0.000 1.198 165 A CA 0.857 52.929 52.037 0.058 0.000 0.608 165 A CB -0.280 18.747 19.000 0.046 0.000 0.839 165 A HN 0.886 nan 8.150 nan 0.000 0.443 166 E N -0.404 119.851 120.200 0.091 0.000 2.195 166 E HA 0.599 4.949 4.350 0.000 0.000 0.271 166 E C -0.452 176.249 176.600 0.169 0.000 0.923 166 E CA -0.614 55.844 56.400 0.097 0.000 0.790 166 E CB 1.617 31.367 29.700 0.083 0.000 1.155 166 E HN 0.447 nan 8.360 nan 0.000 0.402 167 A N 2.405 125.283 122.820 0.097 0.000 2.507 167 A HA 0.328 4.648 4.320 0.000 0.000 0.235 167 A C -0.738 176.959 177.584 0.187 0.000 1.070 167 A CA 0.352 52.425 52.037 0.060 0.000 0.768 167 A CB -0.240 18.743 19.000 -0.027 0.000 1.011 167 A HN 0.657 nan 8.150 nan 0.000 0.502 168 Y N -1.046 119.279 120.300 0.042 0.000 2.705 168 Y HA 0.703 5.253 4.550 0.000 0.000 0.332 168 Y C -0.261 175.708 175.900 0.116 0.000 1.221 168 Y CA -0.717 57.429 58.100 0.078 0.000 1.059 168 Y CB 0.744 39.260 38.460 0.093 0.000 1.298 168 Y HN 0.812 nan 8.280 nan 0.000 0.459 169 S N 2.245 118.122 115.700 0.295 0.000 2.475 169 S HA 0.533 5.003 4.470 0.000 0.000 0.298 169 S C -1.580 173.242 174.600 0.370 0.000 1.119 169 S CA -0.369 57.973 58.200 0.236 0.000 1.085 169 S CB 0.895 64.196 63.200 0.168 0.000 1.028 169 S HN 0.888 nan 8.310 nan 0.000 0.489 170 W N 4.605 125.971 121.300 0.110 0.000 2.739 170 W HA 0.432 5.092 4.660 0.000 0.000 0.331 170 W C -0.405 176.165 176.519 0.085 0.000 1.049 170 W CA -0.561 56.859 57.345 0.125 0.000 1.234 170 W CB 2.098 31.623 29.460 0.109 0.000 1.404 170 W HN 0.914 nan 8.180 nan 0.000 0.477 171 T N 0.610 115.097 114.554 -0.111 0.000 3.332 171 T HA 0.119 4.469 4.350 0.000 0.000 0.304 171 T C -0.138 174.473 174.700 -0.148 0.000 0.971 171 T CA -0.166 61.918 62.100 -0.026 0.000 0.954 171 T CB 0.248 69.110 68.868 -0.010 0.000 1.175 171 T HN 0.492 nan 8.240 nan 0.000 0.519 172 Q N 1.033 120.529 119.800 -0.507 0.000 2.267 172 Q HA 0.592 4.932 4.340 0.000 0.000 0.255 172 Q C 0.489 176.597 176.000 0.179 0.000 0.923 172 Q CA -0.531 55.107 55.803 -0.274 0.000 0.925 172 Q CB 1.017 29.430 28.738 -0.542 0.000 1.195 172 Q HN 0.544 nan 8.270 nan 0.000 0.417 173 G N 2.037 110.899 108.800 0.102 0.000 2.588 173 G HA2 0.198 4.158 3.960 0.000 0.000 0.281 173 G HA3 0.198 4.158 3.960 0.000 0.000 0.281 173 G C -0.462 174.533 174.900 0.158 0.000 1.236 173 G CA -0.535 44.641 45.100 0.126 0.000 0.969 173 G HN 0.627 nan 8.290 nan 0.000 0.504 174 S N -1.196 114.576 115.700 0.120 0.000 2.600 174 S HA 0.233 4.703 4.470 0.000 0.000 0.265 174 S C -0.444 174.265 174.600 0.181 0.000 1.325 174 S CA -0.410 57.877 58.200 0.144 0.000 1.002 174 S CB 0.553 63.802 63.200 0.080 0.000 0.921 174 S HN 0.480 nan 8.310 nan 0.000 0.554 175 W N 2.317 123.640 121.300 0.038 0.000 2.237 175 W HA 0.459 5.119 4.660 0.000 0.000 0.335 175 W C 0.080 176.621 176.519 0.036 0.000 1.230 175 W CA -0.285 57.084 57.345 0.039 0.000 1.253 175 W CB 0.519 30.004 29.460 0.042 0.000 1.129 175 W HN 0.618 nan 8.180 nan 0.000 0.590 176 T N 3.564 117.579 114.554 -0.899 0.000 2.900 176 T HA 0.251 4.602 4.350 0.000 0.000 0.295 176 T C 0.074 173.723 174.700 -1.752 0.000 1.044 176 T CA -0.824 60.671 62.100 -1.009 0.000 0.995 176 T CB 1.633 70.242 68.868 -0.432 0.000 1.072 176 T HN 0.696 nan 8.240 nan 0.000 0.473 177 L N 2.254 122.744 121.223 -1.221 0.000 2.046 177 L HA 0.054 4.394 4.340 0.000 0.000 0.208 177 L C 2.431 179.098 176.870 -0.340 0.000 1.077 177 L CA 2.161 56.576 54.840 -0.709 0.000 0.747 177 L CB -1.010 40.978 42.059 -0.118 0.000 0.896 177 L HN 0.944 nan 8.230 nan 0.000 0.432 178 T N -0.957 113.414 114.554 -0.306 0.000 2.732 178 T HA -0.019 4.331 4.350 0.000 0.000 0.261 178 T C 1.500 176.091 174.700 -0.182 0.000 1.040 178 T CA 1.234 63.227 62.100 -0.178 0.000 1.145 178 T CB -0.679 68.103 68.868 -0.143 0.000 0.866 178 T HN 0.537 nan 8.240 nan 0.000 0.427 179 G N -0.169 108.475 108.800 -0.259 0.000 2.887 179 G HA2 0.459 4.419 3.960 0.000 0.000 0.211 179 G HA3 0.459 4.419 3.960 0.000 0.000 0.211 179 G C 0.866 175.636 174.900 -0.217 0.000 1.152 179 G CA 0.420 45.403 45.100 -0.195 0.000 0.769 179 G HN 0.827 nan 8.290 nan 0.000 0.541 180 G N 0.056 108.582 108.800 -0.456 0.000 2.539 180 G HA2 -0.251 3.709 3.960 0.000 0.000 0.256 180 G HA3 -0.251 3.709 3.960 0.000 0.000 0.256 180 G C -0.083 174.734 174.900 -0.138 0.000 1.233 180 G CA -0.221 44.680 45.100 -0.332 0.000 0.936 180 G HN 0.573 nan 8.290 nan 0.000 0.571 181 L N 3.158 124.502 121.223 0.201 0.000 2.361 181 L HA 0.337 4.677 4.340 0.000 0.000 0.278 181 L C -1.017 175.893 176.870 0.066 0.000 1.113 181 L CA -1.478 53.478 54.840 0.192 0.000 0.849 181 L CB 0.841 43.038 42.059 0.231 0.000 1.155 181 L HN 0.503 nan 8.230 nan 0.000 0.452 182 P HA 0.037 nan 4.420 nan 0.000 0.274 182 P C -0.881 176.410 177.300 -0.015 0.000 1.260 182 P CA -0.473 62.626 63.100 -0.002 0.000 0.793 182 P CB 0.630 32.328 31.700 -0.003 0.000 1.048 183 Q N -0.568 119.213 119.800 -0.031 0.000 2.259 183 Q HA 0.471 4.811 4.340 0.000 0.000 0.246 183 Q C -0.075 175.882 176.000 -0.073 0.000 0.920 183 Q CA -0.644 55.130 55.803 -0.048 0.000 0.895 183 Q CB 1.252 29.966 28.738 -0.040 0.000 1.220 183 Q HN 0.569 nan 8.270 nan 0.000 0.439 184 A N 3.055 125.809 122.820 -0.111 0.000 2.483 184 A HA 0.083 4.403 4.320 0.000 0.000 0.238 184 A C -0.156 177.375 177.584 -0.089 0.000 1.070 184 A CA 0.272 52.222 52.037 -0.145 0.000 0.770 184 A CB 0.281 19.151 19.000 -0.216 0.000 1.008 184 A HN 0.658 nan 8.150 nan 0.000 0.497 185 K N 0.497 120.852 120.400 -0.075 0.000 2.090 185 K HA 0.327 4.648 4.320 0.000 0.000 0.250 185 K C -0.543 176.035 176.600 -0.037 0.000 1.004 185 K CA -0.647 55.614 56.287 -0.043 0.000 0.919 185 K CB 0.548 33.034 32.500 -0.023 0.000 1.045 185 K HN 0.472 nan 8.250 nan 0.000 0.471 186 K N 2.125 122.508 120.400 -0.029 0.000 2.276 186 K HA 0.038 4.358 4.320 0.000 0.000 0.283 186 K C 0.630 177.220 176.600 -0.017 0.000 1.044 186 K CA 0.287 56.560 56.287 -0.024 0.000 0.944 186 K CB 0.666 33.152 32.500 -0.024 0.000 1.012 186 K HN 0.498 nan 8.250 nan 0.000 0.472 187 E N 1.361 121.555 120.200 -0.010 0.000 2.169 187 E HA -0.326 4.024 4.350 0.000 0.000 0.202 187 E C 0.853 177.443 176.600 -0.015 0.000 1.016 187 E CA 2.187 58.586 56.400 -0.003 0.000 0.817 187 E CB 0.028 29.724 29.700 -0.005 0.000 0.736 187 E HN 0.735 nan 8.360 nan 0.000 0.462 188 D N 0.424 120.810 120.400 -0.024 0.000 2.309 188 D HA -0.165 4.476 4.640 0.000 0.000 0.212 188 D C 1.218 177.493 176.300 -0.041 0.000 0.968 188 D CA 0.956 54.936 54.000 -0.033 0.000 0.882 188 D CB -0.202 40.580 40.800 -0.030 0.000 0.918 188 D HN 0.270 nan 8.370 nan 0.000 0.503 189 E N -0.310 119.868 120.200 -0.037 0.000 2.481 189 E HA 0.109 4.459 4.350 0.000 0.000 0.195 189 E C 0.106 176.670 176.600 -0.059 0.000 1.047 189 E CA 0.082 56.456 56.400 -0.044 0.000 0.867 189 E CB 0.239 29.919 29.700 -0.033 0.000 0.858 189 E HN 0.420 nan 8.360 nan 0.000 0.513 190 L N 2.160 123.352 121.223 -0.052 0.000 2.295 190 L HA 0.234 4.575 4.340 0.000 0.000 0.281 190 L C -1.756 175.041 176.870 -0.122 0.000 1.018 190 L CA -1.984 52.818 54.840 -0.064 0.000 0.841 190 L CB 1.101 43.170 42.059 0.017 0.000 1.218 190 L HN -0.169 nan 8.230 nan 0.000 0.424 191 P HA -0.173 nan 4.420 nan 0.000 0.205 191 P C 0.314 177.446 177.300 -0.281 0.000 1.181 191 P CA 1.172 63.999 63.100 -0.456 0.000 0.933 191 P CB -0.052 30.990 31.700 -1.097 0.000 0.775 192 F N -1.362 118.621 119.950 0.056 0.000 2.539 192 F HA 0.191 4.718 4.527 0.000 0.000 0.340 192 F C 1.395 177.284 175.800 0.149 0.000 1.185 192 F CA 0.081 58.127 58.000 0.076 0.000 1.333 192 F CB -0.801 38.214 39.000 0.025 0.000 1.152 192 F HN 0.155 nan 8.300 nan 0.000 0.602 193 H N 1.099 120.310 119.070 0.234 0.000 2.991 193 H HA 0.565 5.121 4.556 0.000 0.000 0.304 193 H C -1.806 173.607 175.328 0.142 0.000 1.040 193 H CA -0.554 55.584 56.048 0.151 0.000 1.410 193 H CB 1.153 30.981 29.762 0.111 0.000 1.529 193 H HN 0.471 nan 8.280 nan 0.000 0.509 194 V N 5.491 125.312 119.914 -0.156 0.000 2.547 194 V HA 0.234 4.354 4.120 0.000 0.000 0.299 194 V C 0.049 175.960 176.094 -0.305 0.000 1.040 194 V CA -0.797 61.405 62.300 -0.163 0.000 0.913 194 V CB 1.917 33.807 31.823 0.113 0.000 0.992 194 V HN 0.478 nan 8.190 nan 0.000 0.449 195 V N 3.476 123.254 119.914 -0.226 0.000 2.394 195 V HA 0.753 4.873 4.120 0.000 0.000 0.282 195 V C 0.306 176.360 176.094 -0.067 0.000 1.031 195 V CA -0.329 61.859 62.300 -0.187 0.000 0.881 195 V CB 1.446 33.157 31.823 -0.187 0.000 0.982 195 V HN 1.006 nan 8.190 nan 0.000 0.451 196 A N 4.837 127.595 122.820 -0.103 0.000 2.330 196 A HA 0.754 5.074 4.320 0.000 0.000 0.313 196 A C -1.165 176.284 177.584 -0.225 0.000 1.124 196 A CA -0.477 51.543 52.037 -0.029 0.000 0.774 196 A CB 0.544 19.579 19.000 0.058 0.000 1.198 196 A HN 0.689 nan 8.150 nan 0.000 0.465 197 Y N 1.259 121.345 120.300 -0.357 0.000 2.335 197 Y HA 0.261 4.811 4.550 0.000 0.000 0.331 197 Y C 0.516 175.937 175.900 -0.799 0.000 1.094 197 Y CA 0.510 58.211 58.100 -0.665 0.000 1.253 197 Y CB 1.065 38.918 38.460 -1.012 0.000 1.203 197 Y HN 0.715 nan 8.280 nan 0.000 0.508 198 D N 3.337 123.407 120.400 -0.550 0.000 2.456 198 D HA 0.144 4.784 4.640 0.000 0.000 0.219 198 D C -0.604 175.533 176.300 -0.271 0.000 1.126 198 D CA -0.135 53.667 54.000 -0.330 0.000 0.890 198 D CB -0.134 40.574 40.800 -0.153 0.000 1.025 198 D HN 0.298 nan 8.370 nan 0.000 0.511 199 F N 1.600 121.564 119.950 0.024 0.000 2.660 199 F HA 0.354 4.881 4.527 0.000 0.000 0.302 199 F C 1.720 177.515 175.800 -0.009 0.000 1.103 199 F CA -0.155 57.853 58.000 0.014 0.000 1.340 199 F CB 0.354 39.325 39.000 -0.048 0.000 1.048 199 F HN 0.551 nan 8.300 nan 0.000 0.551 200 G N 0.578 109.438 108.800 0.101 0.000 2.618 200 G HA2 0.127 4.087 3.960 0.000 0.000 0.180 200 G HA3 0.127 4.087 3.960 0.000 0.000 0.180 200 G C 0.009 174.908 174.900 -0.002 0.000 1.092 200 G CA -0.543 44.570 45.100 0.022 0.000 0.856 200 G HN 0.532 nan 8.290 nan 0.000 0.496 201 A N 0.251 123.079 122.820 0.014 0.000 2.462 201 A HA 0.629 4.949 4.320 0.000 0.000 0.243 201 A C 0.785 178.364 177.584 -0.007 0.000 1.076 201 A CA 0.362 52.411 52.037 0.021 0.000 0.773 201 A CB 0.412 19.422 19.000 0.017 0.000 1.010 201 A HN 0.518 nan 8.150 nan 0.000 0.493 202 K N 1.117 121.523 120.400 0.010 0.000 2.270 202 K HA 0.162 4.482 4.320 0.000 0.000 0.276 202 K C 0.965 177.519 176.600 -0.078 0.000 1.023 202 K CA -0.291 55.991 56.287 -0.008 0.000 0.955 202 K CB 0.845 33.358 32.500 0.021 0.000 0.975 202 K HN 0.700 nan 8.250 nan 0.000 0.471 203 R N 1.413 121.861 120.500 -0.086 0.000 2.152 203 R HA -0.160 4.180 4.340 0.000 0.000 0.232 203 R C 1.445 177.647 176.300 -0.163 0.000 1.117 203 R CA 1.066 57.039 56.100 -0.211 0.000 0.981 203 R CB -0.260 30.020 30.300 -0.032 0.000 0.870 203 R HN 0.526 nan 8.270 nan 0.000 0.451 204 N N 1.122 119.791 118.700 -0.052 0.000 2.289 204 N HA -0.060 4.680 4.740 0.000 0.000 0.184 204 N C 1.555 177.028 175.510 -0.061 0.000 1.016 204 N CA 0.846 53.881 53.050 -0.025 0.000 0.872 204 N CB -0.004 38.489 38.487 0.011 0.000 0.973 204 N HN 0.180 nan 8.380 nan 0.000 0.433 205 I N 0.185 120.725 120.570 -0.050 0.000 2.142 205 I HA -0.291 3.879 4.170 0.000 0.000 0.240 205 I C 1.832 177.830 176.117 -0.199 0.000 1.078 205 I CA 0.896 62.175 61.300 -0.035 0.000 1.343 205 I CB -0.283 37.728 38.000 0.018 0.000 1.046 205 I HN 0.162 nan 8.210 nan 0.000 0.405 206 L N 0.084 121.114 121.223 -0.322 0.000 2.012 206 L HA -0.226 4.114 4.340 0.000 0.000 0.210 206 L C 2.747 179.497 176.870 -0.199 0.000 1.073 206 L CA 1.597 56.158 54.840 -0.464 0.000 0.748 206 L CB -0.865 40.457 42.059 -1.229 0.000 0.891 206 L HN 0.188 nan 8.230 nan 0.000 0.431 207 R N -0.256 120.197 120.500 -0.078 0.000 2.081 207 R HA -0.105 4.235 4.340 0.000 0.000 0.235 207 R C 2.361 178.664 176.300 0.004 0.000 1.131 207 R CA 1.406 57.606 56.100 0.166 0.000 0.960 207 R CB -0.291 30.141 30.300 0.220 0.000 0.856 207 R HN 0.307 nan 8.270 nan 0.000 0.436 208 M N 0.179 119.679 119.600 -0.167 0.000 2.296 208 M HA -0.138 4.342 4.480 0.000 0.000 0.265 208 M C 1.975 178.048 176.300 -0.378 0.000 1.064 208 M CA 1.361 56.442 55.300 -0.365 0.000 1.109 208 M CB -0.090 32.101 32.600 -0.682 0.000 1.396 208 M HN 0.165 nan 8.290 nan 0.000 0.430 209 L N -0.893 120.175 121.223 -0.257 0.000 1.988 209 L HA -0.186 4.155 4.340 0.000 0.000 0.207 209 L C 2.382 179.278 176.870 0.042 0.000 1.071 209 L CA 0.981 55.779 54.840 -0.071 0.000 0.744 209 L CB -0.633 41.411 42.059 -0.025 0.000 0.893 209 L HN 0.031 nan 8.230 nan 0.000 0.433 210 V N -0.043 119.926 119.914 0.092 0.000 2.439 210 V HA -0.360 3.760 4.120 0.000 0.000 0.253 210 V C 1.998 178.147 176.094 0.092 0.000 1.074 210 V CA 2.005 64.395 62.300 0.150 0.000 1.076 210 V CB -0.619 31.354 31.823 0.251 0.000 0.664 210 V HN 0.467 nan 8.190 nan 0.000 0.461 211 D N -0.239 120.186 120.400 0.041 0.000 2.218 211 D HA -0.113 4.527 4.640 0.000 0.000 0.204 211 D C 2.169 178.483 176.300 0.023 0.000 0.976 211 D CA 1.013 55.019 54.000 0.010 0.000 0.853 211 D CB -0.166 40.602 40.800 -0.053 0.000 0.939 211 D HN 0.403 nan 8.370 nan 0.000 0.481 212 R N -1.075 119.452 120.500 0.046 0.000 2.426 212 R HA 0.336 4.676 4.340 0.000 0.000 0.263 212 R C 0.924 177.353 176.300 0.215 0.000 0.961 212 R CA 0.406 56.572 56.100 0.110 0.000 1.086 212 R CB 0.661 31.026 30.300 0.109 0.000 1.186 212 R HN 0.085 nan 8.270 nan 0.000 0.537 213 G N 0.203 109.095 108.800 0.152 0.000 2.131 213 G HA2 -0.252 3.708 3.960 0.000 0.000 0.223 213 G HA3 -0.252 3.708 3.960 0.000 0.000 0.223 213 G C 0.072 175.072 174.900 0.167 0.000 0.990 213 G CA -0.367 44.792 45.100 0.098 0.000 0.671 213 G HN 0.344 nan 8.290 nan 0.000 0.521 214 C N 1.078 120.521 119.300 0.239 0.000 2.366 214 C HA 0.838 5.298 4.460 0.000 0.000 0.345 214 C C 0.798 175.907 174.990 0.200 0.000 1.209 214 C CA -1.012 58.162 59.018 0.261 0.000 2.050 214 C CB 1.295 29.189 27.740 0.257 0.000 2.359 214 C HN 0.692 nan 8.230 nan 0.000 0.527 215 R N 3.193 123.824 120.500 0.218 0.000 2.338 215 R HA 0.708 5.048 4.340 0.000 0.000 0.317 215 R C -1.575 174.889 176.300 0.273 0.000 0.968 215 R CA -0.278 55.955 56.100 0.223 0.000 0.849 215 R CB 0.512 30.915 30.300 0.171 0.000 1.128 215 R HN 0.814 nan 8.270 nan 0.000 0.448 216 L N 2.348 123.718 121.223 0.244 0.000 2.344 216 L HA 0.515 4.855 4.340 0.000 0.000 0.272 216 L C -0.112 176.849 176.870 0.152 0.000 1.035 216 L CA -0.991 53.954 54.840 0.175 0.000 0.807 216 L CB 2.167 44.320 42.059 0.157 0.000 1.237 216 L HN 0.688 nan 8.230 nan 0.000 0.442 217 T N 2.900 117.476 114.554 0.037 0.000 2.985 217 T HA 0.445 4.796 4.350 0.000 0.000 0.315 217 T C -0.374 174.220 174.700 -0.177 0.000 1.001 217 T CA -0.408 61.685 62.100 -0.011 0.000 1.016 217 T CB 0.817 69.761 68.868 0.127 0.000 0.993 217 T HN 0.150 nan 8.240 nan 0.000 0.454 218 I N 4.543 124.896 120.570 -0.362 0.000 2.395 218 I HA 0.502 4.672 4.170 0.000 0.000 0.289 218 I C 0.565 176.440 176.117 -0.404 0.000 1.023 218 I CA -1.088 59.907 61.300 -0.509 0.000 1.350 218 I CB 0.503 37.876 38.000 -1.046 0.000 1.409 218 I HN 0.386 nan 8.210 nan 0.000 0.507 219 V N 4.892 124.582 119.914 -0.373 0.000 2.823 219 V HA 0.718 4.838 4.120 0.000 0.000 0.312 219 V C -2.753 173.147 176.094 -0.323 0.000 1.072 219 V CA -2.471 59.624 62.300 -0.341 0.000 0.937 219 V CB 1.976 33.509 31.823 -0.483 0.000 1.013 219 V HN 0.452 nan 8.190 nan 0.000 0.430 220 P HA 0.192 nan 4.420 nan 0.000 0.267 220 P C 0.830 178.081 177.300 -0.082 0.000 1.200 220 P CA 0.736 63.776 63.100 -0.099 0.000 0.772 220 P CB 0.919 32.594 31.700 -0.041 0.000 0.855 221 A N 3.207 126.043 122.820 0.026 0.000 1.948 221 A HA -0.262 4.058 4.320 0.000 0.000 0.220 221 A C 1.751 179.646 177.584 0.518 0.000 1.177 221 A CA 1.841 54.049 52.037 0.284 0.000 0.636 221 A CB -1.171 18.143 19.000 0.523 0.000 0.815 221 A HN 0.608 nan 8.150 nan 0.000 0.449 222 Q N -0.087 119.795 119.800 0.137 0.000 2.482 222 Q HA 0.086 4.426 4.340 0.000 0.000 0.209 222 Q C 0.148 176.261 176.000 0.190 0.000 0.961 222 Q CA 0.341 56.157 55.803 0.023 0.000 0.945 222 Q CB -0.196 28.353 28.738 -0.316 0.000 1.012 222 Q HN 0.493 nan 8.270 nan 0.000 0.515 223 T N 1.589 116.273 114.554 0.217 0.000 2.934 223 T HA 0.079 4.429 4.350 0.000 0.000 0.306 223 T C 0.257 175.152 174.700 0.326 0.000 1.042 223 T CA -0.131 62.065 62.100 0.161 0.000 1.145 223 T CB 0.531 69.363 68.868 -0.060 0.000 0.982 223 T HN 0.320 nan 8.240 nan 0.000 0.544 224 S N 2.320 118.138 115.700 0.196 0.000 2.549 224 S HA 0.406 4.877 4.470 0.000 0.000 0.279 224 S C 1.638 176.363 174.600 0.209 0.000 1.321 224 S CA -0.542 57.757 58.200 0.165 0.000 1.054 224 S CB 1.127 64.380 63.200 0.088 0.000 0.899 224 S HN 0.788 nan 8.310 nan 0.000 0.497 225 A N 2.591 125.460 122.820 0.082 0.000 1.892 225 A HA -0.176 4.144 4.320 0.000 0.000 0.218 225 A C 2.053 179.731 177.584 0.156 0.000 1.188 225 A CA 2.007 54.021 52.037 -0.038 0.000 0.631 225 A CB -1.100 17.397 19.000 -0.839 0.000 0.822 225 A HN 0.883 nan 8.150 nan 0.000 0.447 226 E N 0.168 120.402 120.200 0.057 0.000 2.033 226 E HA -0.209 4.141 4.350 0.000 0.000 0.199 226 E C 1.752 178.419 176.600 0.113 0.000 1.011 226 E CA 1.671 58.117 56.400 0.075 0.000 0.815 226 E CB -0.267 29.458 29.700 0.041 0.000 0.755 226 E HN 0.559 nan 8.360 nan 0.000 0.451 227 D N -0.385 120.079 120.400 0.107 0.000 2.133 227 D HA -0.144 4.496 4.640 0.000 0.000 0.195 227 D C 1.951 178.325 176.300 0.123 0.000 0.997 227 D CA 0.749 54.807 54.000 0.097 0.000 0.840 227 D CB -0.301 40.545 40.800 0.077 0.000 0.947 227 D HN 0.017 nan 8.370 nan 0.000 0.452 228 V N 0.982 121.013 119.914 0.196 0.000 2.214 228 V HA -0.254 3.866 4.120 0.000 0.000 0.244 228 V C 2.720 178.938 176.094 0.207 0.000 1.045 228 V CA 1.388 63.824 62.300 0.228 0.000 0.993 228 V CB -0.644 31.456 31.823 0.461 0.000 0.633 228 V HN 0.195 nan 8.190 nan 0.000 0.449 229 L N -0.441 120.949 121.223 0.279 0.000 2.171 229 L HA -0.323 4.017 4.340 0.000 0.000 0.216 229 L C 2.366 179.331 176.870 0.159 0.000 1.084 229 L CA 1.771 56.745 54.840 0.223 0.000 0.771 229 L CB -0.703 41.491 42.059 0.225 0.000 0.890 229 L HN 0.327 nan 8.230 nan 0.000 0.437 230 K N -0.412 120.070 120.400 0.137 0.000 2.574 230 K HA -0.055 4.265 4.320 0.000 0.000 0.193 230 K C 1.629 178.292 176.600 0.106 0.000 1.035 230 K CA 0.741 57.092 56.287 0.106 0.000 0.982 230 K CB 0.039 32.592 32.500 0.088 0.000 0.795 230 K HN 0.449 nan 8.250 nan 0.000 0.491 231 M N -1.008 118.669 119.600 0.129 0.000 2.367 231 M HA 0.114 4.594 4.480 0.000 0.000 0.256 231 M C -0.669 175.734 176.300 0.173 0.000 1.091 231 M CA 0.073 55.459 55.300 0.144 0.000 1.049 231 M CB -0.020 32.693 32.600 0.189 0.000 1.406 231 M HN 0.008 nan 8.290 nan 0.000 0.498 232 N N 1.658 120.461 118.700 0.170 0.000 2.573 232 N HA -0.087 4.653 4.740 0.000 0.000 0.275 232 N C -2.821 172.843 175.510 0.256 0.000 1.208 232 N CA -0.317 52.847 53.050 0.190 0.000 0.688 232 N CB -1.008 37.572 38.487 0.155 0.000 0.882 232 N HN 0.237 nan 8.380 nan 0.000 0.548 233 P HA 0.228 nan 4.420 nan 0.000 0.288 233 P C -0.131 177.248 177.300 0.132 0.000 1.267 233 P CA -0.333 62.844 63.100 0.128 0.000 0.815 233 P CB 0.876 32.544 31.700 -0.053 0.000 0.989 234 D N 0.555 121.039 120.400 0.140 0.000 2.317 234 D HA 0.120 4.760 4.640 0.000 0.000 0.211 234 D C 0.988 177.247 176.300 -0.069 0.000 0.966 234 D CA 1.098 55.190 54.000 0.153 0.000 0.876 234 D CB 0.224 41.163 40.800 0.232 0.000 0.927 234 D HN 0.591 nan 8.370 nan 0.000 0.519 235 G N -0.162 108.578 108.800 -0.101 0.000 2.616 235 G HA2 0.493 4.453 3.960 0.000 0.000 0.294 235 G HA3 0.493 4.453 3.960 0.000 0.000 0.294 235 G C -1.374 173.563 174.900 0.062 0.000 1.489 235 G CA -0.758 44.283 45.100 -0.098 0.000 0.836 235 G HN -0.019 nan 8.290 nan 0.000 0.527 236 I N 0.301 120.947 120.570 0.127 0.000 2.648 236 I HA 0.709 4.879 4.170 0.000 0.000 0.304 236 I C -0.971 175.295 176.117 0.250 0.000 1.009 236 I CA -0.996 60.341 61.300 0.062 0.000 1.114 236 I CB 2.248 40.094 38.000 -0.257 0.000 1.293 236 I HN 0.472 nan 8.210 nan 0.000 0.449 237 F N 5.377 125.312 119.950 -0.024 0.000 2.578 237 F HA 0.662 5.189 4.527 0.000 0.000 0.311 237 F C -1.791 173.948 175.800 -0.102 0.000 1.094 237 F CA -0.809 57.110 58.000 -0.136 0.000 0.923 237 F CB 1.490 40.395 39.000 -0.159 0.000 1.230 237 F HN 0.135 nan 8.300 nan 0.000 0.450 238 L N 5.281 125.748 121.223 -1.258 0.000 2.318 238 L HA 0.503 4.843 4.340 0.000 0.000 0.277 238 L C 0.342 176.392 176.870 -1.366 0.000 1.008 238 L CA -0.818 53.504 54.840 -0.864 0.000 0.846 238 L CB 1.145 43.023 42.059 -0.301 0.000 1.220 238 L HN 0.722 nan 8.230 nan 0.000 0.423 239 S N 2.626 117.829 115.700 -0.829 0.000 2.641 239 S HA 0.198 4.668 4.470 0.000 0.000 0.251 239 S C 0.240 174.769 174.600 -0.118 0.000 1.332 239 S CA -0.450 57.550 58.200 -0.333 0.000 0.968 239 S CB 0.432 63.632 63.200 0.000 0.000 0.987 239 S HN 0.782 nan 8.310 nan 0.000 0.587 240 N N 0.247 118.942 118.700 -0.009 0.000 2.458 240 N HA 0.666 5.406 4.740 0.000 0.000 0.271 240 N C 0.031 175.570 175.510 0.048 0.000 1.210 240 N CA -0.153 52.895 53.050 -0.003 0.000 0.978 240 N CB 0.909 39.475 38.487 0.132 0.000 1.206 240 N HN 1.061 nan 8.380 nan 0.000 0.536 241 G N -1.059 107.750 108.800 0.016 0.000 2.328 241 G HA2 0.357 4.318 3.960 0.000 0.000 0.295 241 G HA3 0.357 4.318 3.960 0.000 0.000 0.295 241 G C -3.362 171.537 174.900 -0.002 0.000 1.413 241 G CA -0.827 44.288 45.100 0.025 0.000 0.817 241 G HN 0.497 nan 8.290 nan 0.000 0.546 242 P HA 0.582 nan 4.420 nan 0.000 0.279 242 P C 0.938 178.266 177.300 0.047 0.000 1.276 242 P CA 1.100 64.225 63.100 0.042 0.000 0.801 242 P CB 0.988 32.728 31.700 0.066 0.000 1.127 243 G N 0.011 108.876 108.800 0.109 0.000 2.697 243 G HA2 -0.184 3.776 3.960 0.000 0.000 0.240 243 G HA3 -0.184 3.776 3.960 0.000 0.000 0.240 243 G C -0.735 174.123 174.900 -0.070 0.000 1.346 243 G CA -0.212 44.946 45.100 0.097 0.000 0.887 243 G HN 0.677 nan 8.290 nan 0.000 0.569 244 D N 0.794 121.015 120.400 -0.298 0.000 2.350 244 D HA 0.449 5.089 4.640 0.000 0.000 0.249 244 D C -0.632 175.344 176.300 -0.540 0.000 1.119 244 D CA -1.497 52.016 54.000 -0.812 0.000 0.886 244 D CB 1.542 42.000 40.800 -0.569 0.000 1.195 244 D HN 0.045 nan 8.370 nan 0.000 0.437 245 P HA 0.075 nan 4.420 nan 0.000 0.228 245 P C 0.950 178.001 177.300 -0.416 0.000 1.166 245 P CA 0.493 63.318 63.100 -0.458 0.000 0.812 245 P CB 0.184 31.628 31.700 -0.427 0.000 0.857 246 A N 2.483 125.062 122.820 -0.401 0.000 1.859 246 A HA -0.181 4.139 4.320 0.000 0.000 0.218 246 A C -0.097 177.328 177.584 -0.265 0.000 1.242 246 A CA 2.955 54.810 52.037 -0.304 0.000 0.661 246 A CB -2.518 16.323 19.000 -0.266 0.000 0.842 246 A HN 0.199 nan 8.150 nan 0.000 0.455 247 P HA -0.109 nan 4.420 nan 0.000 0.219 247 P C 0.388 177.579 177.300 -0.182 0.000 1.144 247 P CA 1.104 64.108 63.100 -0.160 0.000 0.806 247 P CB -0.831 30.804 31.700 -0.108 0.000 0.771 248 C N 2.042 121.147 119.300 -0.324 0.000 3.684 248 C HA 0.052 4.512 4.460 0.000 0.000 0.584 248 C C 1.862 176.392 174.990 -0.767 0.000 1.130 248 C CA -0.497 58.139 59.018 -0.636 0.000 1.194 248 C CB -2.397 24.891 27.740 -0.753 0.000 1.457 248 C HN 0.365 nan 8.230 nan 0.000 0.647 249 D N 1.829 121.997 120.400 -0.386 0.000 2.149 249 D HA -0.309 4.331 4.640 0.000 0.000 0.194 249 D C 1.469 177.637 176.300 -0.220 0.000 1.001 249 D CA 2.127 55.988 54.000 -0.232 0.000 0.849 249 D CB -0.794 39.963 40.800 -0.070 0.000 0.939 249 D HN 0.653 nan 8.370 nan 0.000 0.449 250 Y N 0.556 120.830 120.300 -0.042 0.000 2.081 250 Y HA 0.012 4.562 4.550 0.000 0.000 0.280 250 Y C 2.797 178.684 175.900 -0.022 0.000 1.163 250 Y CA 1.006 59.098 58.100 -0.013 0.000 1.135 250 Y CB -1.324 37.159 38.460 0.038 0.000 0.970 250 Y HN 0.102 nan 8.280 nan 0.000 0.498 251 A N 1.374 123.933 122.820 -0.435 0.000 1.930 251 A HA -0.050 4.270 4.320 0.000 0.000 0.217 251 A C 2.282 179.690 177.584 -0.293 0.000 1.175 251 A CA 1.704 53.594 52.037 -0.244 0.000 0.627 251 A CB -1.097 17.691 19.000 -0.353 0.000 0.815 251 A HN 0.594 nan 8.150 nan 0.000 0.443 252 I N -0.622 119.729 120.570 -0.366 0.000 2.099 252 I HA -0.254 3.916 4.170 0.000 0.000 0.239 252 I C 2.610 178.609 176.117 -0.197 0.000 1.066 252 I CA 1.884 63.019 61.300 -0.276 0.000 1.324 252 I CB -1.437 36.401 38.000 -0.271 0.000 1.037 252 I HN 0.232 nan 8.210 nan 0.000 0.401 253 T N 1.239 115.694 114.554 -0.165 0.000 2.592 253 T HA -0.317 4.033 4.350 0.000 0.000 0.267 253 T C 2.024 176.615 174.700 -0.181 0.000 1.060 253 T CA 2.235 64.257 62.100 -0.131 0.000 1.167 253 T CB -0.527 68.294 68.868 -0.078 0.000 0.863 253 T HN 0.554 nan 8.240 nan 0.000 0.431 254 A N 0.520 123.217 122.820 -0.204 0.000 1.908 254 A HA -0.040 4.280 4.320 0.000 0.000 0.218 254 A C 2.331 179.527 177.584 -0.647 0.000 1.181 254 A CA 1.442 53.238 52.037 -0.401 0.000 0.627 254 A CB -0.777 18.099 19.000 -0.207 0.000 0.818 254 A HN 0.573 nan 8.150 nan 0.000 0.445 255 I N -0.892 119.541 120.570 -0.229 0.000 2.315 255 I HA -0.287 3.883 4.170 0.000 0.000 0.248 255 I C 2.780 178.879 176.117 -0.030 0.000 1.117 255 I CA 1.337 62.671 61.300 0.056 0.000 1.404 255 I CB -0.319 37.676 38.000 -0.009 0.000 1.071 255 I HN 0.440 nan 8.210 nan 0.000 0.419 256 Q N 0.732 120.457 119.800 -0.124 0.000 2.096 256 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 256 Q C 2.116 178.051 176.000 -0.108 0.000 0.982 256 Q CA 1.647 57.392 55.803 -0.096 0.000 0.850 256 Q CB -0.014 28.660 28.738 -0.106 0.000 0.901 256 Q HN 0.428 nan 8.270 nan 0.000 0.422 257 K N -0.520 119.739 120.400 -0.236 0.000 2.280 257 K HA -0.118 4.202 4.320 0.000 0.000 0.202 257 K C 1.516 178.006 176.600 -0.185 0.000 1.047 257 K CA 0.885 57.015 56.287 -0.262 0.000 0.942 257 K CB 0.052 32.339 32.500 -0.355 0.000 0.739 257 K HN 0.130 nan 8.250 nan 0.000 0.457 258 F N 0.344 120.295 119.950 0.003 0.000 2.473 258 F HA 0.069 4.596 4.527 0.000 0.000 0.294 258 F C 1.556 177.362 175.800 0.010 0.000 1.103 258 F CA 0.451 58.458 58.000 0.013 0.000 1.442 258 F CB -0.272 38.732 39.000 0.007 0.000 1.097 258 F HN -0.134 nan 8.300 nan 0.000 0.547 259 L N -0.356 120.980 121.223 0.188 0.000 2.610 259 L HA -0.030 4.310 4.340 0.000 0.000 0.232 259 L C 1.691 178.608 176.870 0.079 0.000 1.149 259 L CA 0.669 55.579 54.840 0.115 0.000 0.872 259 L CB -0.433 41.672 42.059 0.077 0.000 0.992 259 L HN 0.152 nan 8.230 nan 0.000 0.447 260 E N -0.747 119.498 120.200 0.074 0.000 2.340 260 E HA -0.019 4.331 4.350 0.000 0.000 0.194 260 E C 1.005 177.650 176.600 0.075 0.000 0.996 260 E CA 0.323 56.755 56.400 0.054 0.000 0.869 260 E CB 0.508 30.224 29.700 0.028 0.000 0.835 260 E HN 0.404 nan 8.360 nan 0.000 0.493 261 T N -1.677 112.940 114.554 0.105 0.000 2.912 261 T HA 0.148 4.498 4.350 0.000 0.000 0.280 261 T C 0.411 175.175 174.700 0.108 0.000 0.989 261 T CA -0.829 61.343 62.100 0.120 0.000 0.995 261 T CB 1.369 70.326 68.868 0.150 0.000 1.077 261 T HN -0.270 nan 8.240 nan 0.000 0.531 262 D N 0.657 121.136 120.400 0.131 0.000 2.324 262 D HA 0.201 4.842 4.640 0.000 0.000 0.235 262 D C 0.527 176.815 176.300 -0.020 0.000 1.095 262 D CA 0.068 54.146 54.000 0.130 0.000 0.871 262 D CB -0.440 40.498 40.800 0.229 0.000 0.906 262 D HN 0.594 nan 8.370 nan 0.000 0.522 263 I N 1.540 122.003 120.570 -0.178 0.000 2.634 263 I HA 0.101 4.271 4.170 0.000 0.000 0.284 263 I C -2.072 173.900 176.117 -0.242 0.000 1.124 263 I CA -1.741 59.255 61.300 -0.508 0.000 1.417 263 I CB 0.100 37.872 38.000 -0.380 0.000 1.396 263 I HN -0.296 nan 8.210 nan 0.000 0.571 264 P HA 0.257 nan 4.420 nan 0.000 0.275 264 P C -0.944 176.467 177.300 0.184 0.000 1.227 264 P CA -0.158 62.926 63.100 -0.028 0.000 0.781 264 P CB 1.007 32.625 31.700 -0.136 0.000 0.906 265 V N 3.222 123.328 119.914 0.319 0.000 2.841 265 V HA 0.585 4.705 4.120 0.000 0.000 0.310 265 V C -0.913 175.386 176.094 0.341 0.000 1.090 265 V CA -0.519 61.962 62.300 0.302 0.000 0.930 265 V CB 2.145 34.026 31.823 0.098 0.000 1.014 265 V HN 0.382 nan 8.190 nan 0.000 0.425 266 F N 1.959 121.810 119.950 -0.165 0.000 2.561 266 F HA 0.874 5.401 4.527 0.000 0.000 0.313 266 F C 0.095 175.616 175.800 -0.466 0.000 1.126 266 F CA -1.098 56.595 58.000 -0.513 0.000 0.918 266 F CB 2.033 40.405 39.000 -1.047 0.000 1.199 266 F HN 0.671 nan 8.300 nan 0.000 0.444 267 G N 6.283 114.661 108.800 -0.703 0.000 2.590 267 G HA2 0.627 4.587 3.960 0.000 0.000 0.310 267 G HA3 0.627 4.587 3.960 0.000 0.000 0.310 267 G C -1.643 172.746 174.900 -0.851 0.000 1.347 267 G CA -0.612 44.012 45.100 -0.794 0.000 0.963 267 G HN 0.611 nan 8.290 nan 0.000 0.494 268 I N 2.285 122.376 120.570 -0.800 0.000 2.355 268 I HA 0.249 4.419 4.170 0.000 0.000 0.288 268 I C 1.056 176.888 176.117 -0.476 0.000 0.999 268 I CA -0.309 60.642 61.300 -0.582 0.000 1.163 268 I CB 1.194 38.947 38.000 -0.412 0.000 1.316 268 I HN 0.874 nan 8.210 nan 0.000 0.454 269 C N 4.472 123.466 119.300 -0.510 0.000 5.884 269 C HA -0.342 4.118 4.460 0.000 0.000 0.328 269 C C 2.024 176.841 174.990 -0.288 0.000 2.433 269 C CA 1.530 60.264 59.018 -0.473 0.000 2.197 269 C CB -1.598 25.827 27.740 -0.525 0.000 3.236 269 C HN 0.848 nan 8.230 nan 0.000 0.261 270 L N 2.062 123.127 121.223 -0.263 0.000 2.017 270 L HA 0.193 4.533 4.340 0.000 0.000 0.208 270 L C 2.512 179.164 176.870 -0.364 0.000 1.073 270 L CA 3.333 58.006 54.840 -0.279 0.000 0.745 270 L CB -1.195 40.707 42.059 -0.261 0.000 0.894 270 L HN 0.838 nan 8.230 nan 0.000 0.432 271 G N -1.987 106.586 108.800 -0.378 0.000 2.469 271 G HA2 -0.416 3.544 3.960 0.000 0.000 0.220 271 G HA3 -0.416 3.544 3.960 0.000 0.000 0.220 271 G C 1.503 176.187 174.900 -0.359 0.000 1.136 271 G CA 1.238 46.084 45.100 -0.423 0.000 0.759 271 G HN 0.648 nan 8.290 nan 0.000 0.562 272 H N 0.423 119.240 119.070 -0.422 0.000 2.293 272 H HA -0.045 4.511 4.556 0.000 0.000 0.300 272 H C 2.659 177.813 175.328 -0.291 0.000 1.082 272 H CA 2.218 58.058 56.048 -0.347 0.000 1.308 272 H CB -0.169 29.374 29.762 -0.365 0.000 1.375 272 H HN 0.424 nan 8.280 nan 0.000 0.495 273 Q N -0.035 119.588 119.800 -0.295 0.000 2.124 273 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 273 Q C 2.574 178.364 176.000 -0.350 0.000 0.977 273 Q CA 1.579 57.188 55.803 -0.323 0.000 0.850 273 Q CB -0.003 28.591 28.738 -0.239 0.000 0.901 273 Q HN 0.483 nan 8.270 nan 0.000 0.429 274 L N 0.045 121.036 121.223 -0.387 0.000 2.017 274 L HA -0.192 4.148 4.340 0.000 0.000 0.208 274 L C 2.349 179.029 176.870 -0.317 0.000 1.073 274 L CA 0.673 55.271 54.840 -0.404 0.000 0.745 274 L CB -0.476 41.255 42.059 -0.547 0.000 0.894 274 L HN 0.289 nan 8.230 nan 0.000 0.432 275 L N 0.237 121.282 121.223 -0.295 0.000 2.083 275 L HA -0.138 4.202 4.340 0.000 0.000 0.209 275 L C 2.515 179.263 176.870 -0.205 0.000 1.083 275 L CA 2.028 56.738 54.840 -0.217 0.000 0.752 275 L CB -0.714 41.225 42.059 -0.201 0.000 0.899 275 L HN 0.135 nan 8.230 nan 0.000 0.433 276 A N -0.579 122.073 122.820 -0.279 0.000 1.930 276 A HA -0.078 4.242 4.320 0.000 0.000 0.217 276 A C 2.257 179.723 177.584 -0.197 0.000 1.175 276 A CA 1.644 53.528 52.037 -0.254 0.000 0.627 276 A CB -0.731 18.050 19.000 -0.365 0.000 0.815 276 A HN 0.506 nan 8.150 nan 0.000 0.443 277 L N -0.717 120.373 121.223 -0.222 0.000 1.994 277 L HA -0.190 4.150 4.340 0.000 0.000 0.208 277 L C 3.014 179.787 176.870 -0.161 0.000 1.071 277 L CA 1.196 55.919 54.840 -0.194 0.000 0.745 277 L CB -0.586 41.333 42.059 -0.234 0.000 0.892 277 L HN 0.424 nan 8.230 nan 0.000 0.431 278 A N -1.132 121.587 122.820 -0.167 0.000 2.186 278 A HA -0.136 4.184 4.320 0.000 0.000 0.219 278 A C 2.116 179.645 177.584 -0.092 0.000 1.159 278 A CA 1.695 53.654 52.037 -0.129 0.000 0.680 278 A CB -0.350 18.576 19.000 -0.123 0.000 0.787 278 A HN 0.419 nan 8.150 nan 0.000 0.467 279 S N -1.714 113.930 115.700 -0.093 0.000 2.557 279 S HA 0.403 4.873 4.470 0.000 0.000 0.223 279 S C 1.219 175.781 174.600 -0.064 0.000 0.969 279 S CA 0.490 58.652 58.200 -0.063 0.000 0.927 279 S CB 0.289 63.456 63.200 -0.054 0.000 0.806 279 S HN 1.564 nan 8.310 nan 0.000 0.489 280 G N 1.547 110.300 108.800 -0.079 0.000 2.147 280 G HA2 -0.177 3.783 3.960 0.000 0.000 0.244 280 G HA3 -0.177 3.783 3.960 0.000 0.000 0.244 280 G C 0.183 175.040 174.900 -0.073 0.000 1.005 280 G CA 0.084 45.141 45.100 -0.071 0.000 0.713 280 G HN 0.814 nan 8.290 nan 0.000 0.515 281 A N -0.882 121.884 122.820 -0.090 0.000 2.239 281 A HA 0.857 5.177 4.320 0.000 0.000 0.303 281 A C 0.345 177.872 177.584 -0.095 0.000 1.114 281 A CA -0.237 51.748 52.037 -0.087 0.000 0.871 281 A CB 0.823 19.761 19.000 -0.103 0.000 1.201 281 A HN 0.174 nan 8.150 nan 0.000 0.506 282 K N 0.649 121.000 120.400 -0.082 0.000 2.203 282 K HA 0.600 4.920 4.320 0.000 0.000 0.251 282 K C -0.458 176.096 176.600 -0.078 0.000 0.944 282 K CA -0.321 55.919 56.287 -0.077 0.000 0.829 282 K CB 1.600 34.068 32.500 -0.053 0.000 1.125 282 K HN 0.855 nan 8.250 nan 0.000 0.430 283 T N -1.747 112.760 114.554 -0.079 0.000 2.829 283 T HA 0.693 5.043 4.350 0.000 0.000 0.280 283 T C 0.163 174.866 174.700 0.005 0.000 0.999 283 T CA -0.792 61.275 62.100 -0.055 0.000 0.983 283 T CB 1.004 69.807 68.868 -0.109 0.000 0.968 283 T HN 0.256 nan 8.240 nan 0.000 0.446 284 V N -0.063 119.887 119.914 0.060 0.000 3.019 284 V HA 0.721 4.841 4.120 0.000 0.000 0.317 284 V C -0.271 175.954 176.094 0.219 0.000 1.094 284 V CA -1.354 61.004 62.300 0.097 0.000 1.000 284 V CB 1.725 33.564 31.823 0.027 0.000 1.060 284 V HN 1.084 nan 8.190 nan 0.000 0.443 285 K N 2.363 122.856 120.400 0.156 0.000 2.240 285 K HA 0.569 4.890 4.320 0.000 0.000 0.271 285 K C -0.375 176.114 176.600 -0.185 0.000 1.018 285 K CA -0.587 55.647 56.287 -0.089 0.000 0.874 285 K CB 1.225 33.643 32.500 -0.136 0.000 1.098 285 K HN 0.812 nan 8.250 nan 0.000 0.458 286 M N 3.132 122.558 119.600 -0.289 0.000 2.198 286 M HA 0.032 4.512 4.480 0.000 0.000 0.315 286 M C 1.592 177.759 176.300 -0.221 0.000 1.134 286 M CA 0.281 55.423 55.300 -0.264 0.000 1.171 286 M CB 0.688 33.056 32.600 -0.388 0.000 1.413 286 M HN 0.641 nan 8.290 nan 0.000 0.467 287 K N 1.332 121.623 120.400 -0.182 0.000 2.015 287 K HA -0.205 4.115 4.320 0.000 0.000 0.216 287 K C 1.126 177.740 176.600 0.024 0.000 1.052 287 K CA 2.411 58.660 56.287 -0.064 0.000 0.937 287 K CB 0.009 32.506 32.500 -0.005 0.000 0.719 287 K HN 0.728 nan 8.250 nan 0.000 0.446 288 F N -2.708 117.218 119.950 -0.041 0.000 2.880 288 F HA 0.425 4.952 4.527 0.000 0.000 0.346 288 F C 0.493 176.253 175.800 -0.067 0.000 1.054 288 F CA 0.095 58.078 58.000 -0.028 0.000 1.151 288 F CB 0.263 39.301 39.000 0.064 0.000 1.066 288 F HN 0.242 nan 8.300 nan 0.000 0.566 289 G N 1.190 109.726 108.800 -0.439 0.000 2.681 289 G HA2 -0.165 3.795 3.960 0.000 0.000 0.220 289 G HA3 -0.165 3.795 3.960 0.000 0.000 0.220 289 G C -1.200 173.404 174.900 -0.494 0.000 1.353 289 G CA -0.329 44.434 45.100 -0.562 0.000 0.872 289 G HN 0.779 nan 8.290 nan 0.000 0.557 290 H N 0.357 118.832 119.070 -0.991 0.000 2.646 290 H HA 0.572 5.128 4.556 0.000 0.000 0.328 290 H C -0.894 173.958 175.328 -0.793 0.000 0.998 290 H CA -0.616 55.024 56.048 -0.680 0.000 1.225 290 H CB 1.240 30.579 29.762 -0.706 0.000 1.457 290 H HN 0.604 nan 8.280 nan 0.000 0.505 291 H N 2.188 121.303 119.070 0.075 0.000 3.177 291 H HA 0.524 5.080 4.556 0.000 0.000 0.314 291 H C 0.033 175.452 175.328 0.152 0.000 1.059 291 H CA -0.592 55.515 56.048 0.099 0.000 1.515 291 H CB 1.597 31.400 29.762 0.068 0.000 1.672 291 H HN 0.924 nan 8.280 nan 0.000 0.514 292 G N 0.079 109.046 108.800 0.277 0.000 2.427 292 G HA2 0.447 4.407 3.960 0.000 0.000 0.306 292 G HA3 0.447 4.407 3.960 0.000 0.000 0.306 292 G C -0.408 174.617 174.900 0.208 0.000 1.280 292 G CA -0.293 44.958 45.100 0.252 0.000 0.837 292 G HN 0.647 nan 8.290 nan 0.000 0.482 293 G N -0.350 108.559 108.800 0.182 0.000 4.424 293 G HA2 0.389 4.349 3.960 0.000 0.000 0.287 293 G HA3 0.389 4.349 3.960 0.000 0.000 0.287 293 G C 0.249 175.224 174.900 0.126 0.000 1.023 293 G CA 0.640 45.826 45.100 0.143 0.000 0.790 293 G HN 0.983 nan 8.290 nan 0.000 0.468 294 N N -1.023 117.769 118.700 0.153 0.000 2.240 294 N HA 0.092 4.832 4.740 0.000 0.000 0.240 294 N C -0.434 175.091 175.510 0.025 0.000 1.277 294 N CA -0.600 52.518 53.050 0.113 0.000 0.873 294 N CB -0.486 38.094 38.487 0.155 0.000 1.222 294 N HN 0.321 nan 8.380 nan 0.000 0.507 295 H N 2.531 121.546 119.070 -0.091 0.000 2.944 295 H HA 0.253 4.809 4.556 0.000 0.000 0.278 295 H C -2.223 172.874 175.328 -0.384 0.000 1.083 295 H CA -1.291 54.539 56.048 -0.364 0.000 1.479 295 H CB 0.957 30.602 29.762 -0.195 0.000 1.486 295 H HN 0.128 nan 8.280 nan 0.000 0.493 296 P HA 0.046 nan 4.420 nan 0.000 0.281 296 P C -1.040 176.226 177.300 -0.057 0.000 1.252 296 P CA -0.185 62.770 63.100 -0.242 0.000 0.778 296 P CB 1.443 32.953 31.700 -0.317 0.000 0.895 297 V N 3.954 123.890 119.914 0.037 0.000 2.588 297 V HA 0.401 4.521 4.120 0.000 0.000 0.304 297 V C 0.198 176.374 176.094 0.136 0.000 1.042 297 V CA -0.748 61.615 62.300 0.104 0.000 0.877 297 V CB 2.169 34.077 31.823 0.141 0.000 0.996 297 V HN 0.433 nan 8.190 nan 0.000 0.425 298 K N 2.461 122.954 120.400 0.154 0.000 2.185 298 K HA 0.312 4.632 4.320 0.000 0.000 0.269 298 K C -0.595 176.140 176.600 0.225 0.000 0.987 298 K CA -0.569 55.808 56.287 0.150 0.000 0.865 298 K CB 1.055 33.609 32.500 0.089 0.000 1.090 298 K HN 0.782 nan 8.250 nan 0.000 0.450 299 D N 5.142 125.659 120.400 0.195 0.000 2.470 299 D HA -0.025 4.615 4.640 0.000 0.000 0.226 299 D C 1.374 177.654 176.300 -0.033 0.000 1.196 299 D CA -0.301 53.743 54.000 0.074 0.000 0.979 299 D CB 0.569 41.417 40.800 0.079 0.000 1.059 299 D HN 0.427 nan 8.370 nan 0.000 0.515 300 V N 2.064 121.944 119.914 -0.057 0.000 2.363 300 V HA -0.316 3.804 4.120 0.000 0.000 0.254 300 V C 1.808 177.872 176.094 -0.050 0.000 1.074 300 V CA 1.786 64.064 62.300 -0.036 0.000 1.069 300 V CB -0.736 31.066 31.823 -0.034 0.000 0.659 300 V HN 0.349 nan 8.190 nan 0.000 0.455 301 E N 0.804 120.948 120.200 -0.094 0.000 2.031 301 E HA -0.154 4.196 4.350 0.000 0.000 0.193 301 E C 2.161 178.731 176.600 -0.050 0.000 0.994 301 E CA 1.873 58.226 56.400 -0.077 0.000 0.800 301 E CB -0.164 29.472 29.700 -0.107 0.000 0.752 301 E HN 0.715 nan 8.360 nan 0.000 0.447 302 K N 0.144 120.518 120.400 -0.044 0.000 2.404 302 K HA 0.095 4.416 4.320 0.000 0.000 0.194 302 K C 0.113 176.710 176.600 -0.005 0.000 1.023 302 K CA 0.257 56.531 56.287 -0.021 0.000 1.094 302 K CB 0.245 32.735 32.500 -0.016 0.000 0.841 302 K HN -0.003 nan 8.250 nan 0.000 0.523 303 N N 0.932 119.631 118.700 -0.002 0.000 2.714 303 N HA -0.163 4.577 4.740 0.000 0.000 0.253 303 N C -1.116 174.405 175.510 0.019 0.000 1.024 303 N CA 0.720 53.777 53.050 0.011 0.000 0.726 303 N CB -0.958 37.533 38.487 0.007 0.000 0.908 303 N HN 0.169 nan 8.380 nan 0.000 0.542 304 V N -1.944 117.988 119.914 0.029 0.000 2.656 304 V HA 0.864 4.984 4.120 0.000 0.000 0.307 304 V C 0.172 176.299 176.094 0.055 0.000 1.051 304 V CA -0.859 61.463 62.300 0.036 0.000 0.893 304 V CB 2.210 34.051 31.823 0.031 0.000 0.999 304 V HN -0.006 nan 8.190 nan 0.000 0.426 305 V N 6.776 126.718 119.914 0.045 0.000 2.532 305 V HA 0.670 4.790 4.120 0.000 0.000 0.295 305 V C 0.262 176.383 176.094 0.046 0.000 1.041 305 V CA -0.362 61.967 62.300 0.048 0.000 0.926 305 V CB 1.592 33.432 31.823 0.028 0.000 0.992 305 V HN 1.121 nan 8.190 nan 0.000 0.457 306 M N 4.595 124.228 119.600 0.054 0.000 2.386 306 M HA 0.649 5.129 4.480 0.000 0.000 0.293 306 M C -1.641 174.688 176.300 0.048 0.000 1.120 306 M CA -0.709 54.622 55.300 0.052 0.000 0.909 306 M CB 2.278 34.910 32.600 0.054 0.000 1.661 306 M HN 0.265 nan 8.290 nan 0.000 0.452 307 I N 3.390 123.986 120.570 0.043 0.000 2.416 307 I HA 0.408 4.578 4.170 0.000 0.000 0.288 307 I C 0.503 176.669 176.117 0.081 0.000 1.051 307 I CA 0.133 61.457 61.300 0.039 0.000 1.375 307 I CB 0.686 38.703 38.000 0.028 0.000 1.407 307 I HN 0.954 nan 8.210 nan 0.000 0.516 308 T N 2.098 116.712 114.554 0.099 0.000 2.887 308 T HA 0.816 5.166 4.350 0.000 0.000 0.292 308 T C -0.422 174.364 174.700 0.145 0.000 1.087 308 T CA -0.951 61.233 62.100 0.140 0.000 1.009 308 T CB 2.166 71.136 68.868 0.170 0.000 1.203 308 T HN 0.680 nan 8.240 nan 0.000 0.518 309 A N 1.923 124.845 122.820 0.170 0.000 2.260 309 A HA 0.665 4.985 4.320 0.000 0.000 0.308 309 A C -0.084 177.617 177.584 0.196 0.000 1.254 309 A CA -0.629 51.511 52.037 0.171 0.000 0.874 309 A CB 0.330 19.427 19.000 0.162 0.000 1.153 309 A HN 0.656 nan 8.150 nan 0.000 0.527 310 Q N 1.193 121.096 119.800 0.172 0.000 2.348 310 Q HA 0.533 4.873 4.340 0.000 0.000 0.271 310 Q C -1.122 174.992 176.000 0.190 0.000 1.067 310 Q CA -0.580 55.327 55.803 0.174 0.000 0.839 310 Q CB 2.160 30.939 28.738 0.069 0.000 1.354 310 Q HN 0.784 nan 8.270 nan 0.000 0.447 311 N N 1.278 120.099 118.700 0.202 0.000 3.321 311 N HA 0.099 4.839 4.740 0.000 0.000 0.217 311 N C -2.264 173.273 175.510 0.044 0.000 1.405 311 N CA -0.239 52.843 53.050 0.053 0.000 0.799 311 N CB 0.062 38.567 38.487 0.030 0.000 1.619 311 N HN 0.769 nan 8.380 nan 0.000 0.648 312 H N -0.969 117.888 119.070 -0.355 0.000 3.129 312 H HA 0.538 5.095 4.556 0.000 0.000 0.342 312 H C 0.327 175.453 175.328 -0.336 0.000 1.092 312 H CA -0.956 54.936 56.048 -0.260 0.000 1.310 312 H CB 1.073 30.688 29.762 -0.244 0.000 1.932 312 H HN 0.198 nan 8.280 nan 0.000 0.507 313 G N 1.698 110.398 108.800 -0.166 0.000 2.796 313 G HA2 0.189 4.149 3.960 0.000 0.000 0.210 313 G HA3 0.189 4.149 3.960 0.000 0.000 0.210 313 G C -0.482 174.060 174.900 -0.596 0.000 1.146 313 G CA 0.060 44.938 45.100 -0.370 0.000 0.779 313 G HN 0.349 nan 8.290 nan 0.000 0.535 314 F N -0.106 119.804 119.950 -0.065 0.000 2.575 314 F HA 0.799 5.326 4.527 0.000 0.000 0.330 314 F C 0.345 176.128 175.800 -0.028 0.000 1.056 314 F CA -0.899 57.064 58.000 -0.062 0.000 0.964 314 F CB 2.260 41.219 39.000 -0.068 0.000 1.258 314 F HN 0.102 nan 8.300 nan 0.000 0.484 315 A N 0.198 123.106 122.820 0.147 0.000 2.593 315 A HA 0.792 5.112 4.320 0.000 0.000 0.290 315 A C -1.888 175.706 177.584 0.017 0.000 1.126 315 A CA -0.753 51.314 52.037 0.049 0.000 0.695 315 A CB 1.248 20.243 19.000 -0.008 0.000 1.290 315 A HN 0.445 nan 8.150 nan 0.000 0.414 316 V N 1.887 121.798 119.914 -0.005 0.000 2.407 316 V HA 0.260 4.380 4.120 0.000 0.000 0.278 316 V C -0.200 175.879 176.094 -0.025 0.000 1.037 316 V CA -0.433 61.841 62.300 -0.043 0.000 0.900 316 V CB 1.422 33.183 31.823 -0.103 0.000 0.983 316 V HN 0.867 nan 8.190 nan 0.000 0.459 317 D N 3.423 123.803 120.400 -0.032 0.000 2.401 317 D HA -0.005 4.636 4.640 0.000 0.000 0.254 317 D C 1.025 177.315 176.300 -0.018 0.000 1.192 317 D CA 0.335 54.323 54.000 -0.020 0.000 0.885 317 D CB 1.267 42.055 40.800 -0.022 0.000 1.147 317 D HN 0.788 nan 8.370 nan 0.000 0.478 318 E N 3.141 123.339 120.200 -0.004 0.000 2.072 318 E HA -0.113 4.237 4.350 0.000 0.000 0.190 318 E C 1.045 177.644 176.600 -0.001 0.000 0.982 318 E CA 0.626 57.029 56.400 0.003 0.000 0.803 318 E CB 0.028 29.739 29.700 0.017 0.000 0.755 318 E HN 0.461 nan 8.360 nan 0.000 0.453 319 A N 0.577 123.396 122.820 -0.002 0.000 2.324 319 A HA 0.042 4.362 4.320 0.000 0.000 0.240 319 A C 0.924 178.502 177.584 -0.009 0.000 1.347 319 A CA 0.904 52.939 52.037 -0.003 0.000 1.036 319 A CB -0.658 18.342 19.000 -0.000 0.000 0.917 319 A HN 0.359 nan 8.150 nan 0.000 0.519 320 T N -4.597 109.948 114.554 -0.015 0.000 3.502 320 T HA 0.278 4.628 4.350 0.000 0.000 0.310 320 T C -0.206 174.478 174.700 -0.027 0.000 0.902 320 T CA -0.384 61.703 62.100 -0.021 0.000 0.964 320 T CB -0.673 68.179 68.868 -0.027 0.000 1.200 320 T HN 0.020 nan 8.240 nan 0.000 0.599 321 L N 4.227 125.437 121.223 -0.022 0.000 2.410 321 L HA 0.484 4.824 4.340 0.000 0.000 0.273 321 L C -2.101 174.758 176.870 -0.019 0.000 1.152 321 L CA -1.610 53.216 54.840 -0.023 0.000 0.855 321 L CB 0.292 42.343 42.059 -0.012 0.000 1.129 321 L HN 0.067 nan 8.230 nan 0.000 0.463 322 P HA 0.125 nan 4.420 nan 0.000 0.275 322 P C 0.014 177.308 177.300 -0.009 0.000 1.227 322 P CA -0.310 62.779 63.100 -0.018 0.000 0.781 322 P CB 0.879 32.565 31.700 -0.023 0.000 0.906 323 A N 3.718 126.533 122.820 -0.008 0.000 1.986 323 A HA -0.248 4.072 4.320 0.000 0.000 0.220 323 A C 1.732 179.316 177.584 -0.001 0.000 1.171 323 A CA 1.999 54.033 52.037 -0.004 0.000 0.640 323 A CB -1.535 17.462 19.000 -0.006 0.000 0.811 323 A HN 0.800 nan 8.150 nan 0.000 0.451 324 N N -1.030 117.670 118.700 0.000 0.000 2.453 324 N HA 0.012 4.752 4.740 0.000 0.000 0.183 324 N C 0.260 175.783 175.510 0.021 0.000 1.041 324 N CA 0.146 53.200 53.050 0.007 0.000 0.900 324 N CB -0.187 38.305 38.487 0.008 0.000 0.961 324 N HN 0.430 nan 8.380 nan 0.000 0.443 325 L N 1.950 123.184 121.223 0.018 0.000 2.272 325 L HA 0.344 4.684 4.340 0.000 0.000 0.289 325 L C -0.209 176.681 176.870 0.033 0.000 1.032 325 L CA -0.925 53.934 54.840 0.032 0.000 0.810 325 L CB 1.215 43.279 42.059 0.008 0.000 1.205 325 L HN 0.293 nan 8.230 nan 0.000 0.422 326 R N 3.136 123.670 120.500 0.058 0.000 2.494 326 R HA 0.586 4.926 4.340 0.000 0.000 0.305 326 R C -1.428 174.919 176.300 0.078 0.000 0.959 326 R CA -0.733 55.396 56.100 0.049 0.000 0.864 326 R CB 1.627 31.943 30.300 0.027 0.000 1.159 326 R HN 0.246 nan 8.270 nan 0.000 0.446 327 V N 3.982 123.930 119.914 0.055 0.000 2.470 327 V HA 0.062 4.183 4.120 0.000 0.000 0.276 327 V C 1.226 177.341 176.094 0.035 0.000 1.040 327 V CA 0.352 62.692 62.300 0.067 0.000 1.008 327 V CB 0.868 32.721 31.823 0.051 0.000 0.990 327 V HN 1.110 nan 8.190 nan 0.000 0.477 328 T N 1.158 115.741 114.554 0.048 0.000 3.040 328 T HA 0.168 4.518 4.350 0.000 0.000 0.252 328 T C 0.440 174.897 174.700 -0.405 0.000 1.064 328 T CA 0.388 62.385 62.100 -0.172 0.000 1.110 328 T CB 0.023 68.785 68.868 -0.176 0.000 0.921 328 T HN 0.711 nan 8.240 nan 0.000 0.480 329 H N -0.338 118.808 119.070 0.127 0.000 2.996 329 H HA 0.725 5.281 4.556 0.000 0.000 0.368 329 H C -1.027 174.347 175.328 0.075 0.000 1.185 329 H CA -0.941 55.182 56.048 0.125 0.000 1.160 329 H CB 1.927 31.832 29.762 0.237 0.000 1.820 329 H HN 0.005 nan 8.280 nan 0.000 0.547 330 K N 0.627 121.147 120.400 0.200 0.000 2.482 330 K HA 0.460 4.780 4.320 0.000 0.000 0.257 330 K C -0.713 175.957 176.600 0.117 0.000 0.969 330 K CA -0.987 55.374 56.287 0.123 0.000 0.842 330 K CB 2.760 35.319 32.500 0.099 0.000 1.359 330 K HN 0.528 nan 8.250 nan 0.000 0.441 331 S N 1.575 117.349 115.700 0.123 0.000 2.523 331 S HA 0.144 4.614 4.470 0.000 0.000 0.275 331 S C 0.632 175.319 174.600 0.146 0.000 1.281 331 S CA -0.513 57.793 58.200 0.177 0.000 1.050 331 S CB 0.375 63.789 63.200 0.356 0.000 0.937 331 S HN 0.466 nan 8.310 nan 0.000 0.492 332 L N 4.794 126.055 121.223 0.063 0.000 2.591 332 L HA 0.331 4.671 4.340 0.000 0.000 0.228 332 L C 1.023 177.961 176.870 0.114 0.000 1.133 332 L CA 0.788 55.652 54.840 0.040 0.000 0.880 332 L CB -0.992 41.055 42.059 -0.020 0.000 1.033 332 L HN 0.697 nan 8.230 nan 0.000 0.450 333 F N 0.078 120.011 119.950 -0.028 0.000 2.374 333 F HA 0.057 4.585 4.527 0.000 0.000 0.291 333 F C 1.572 177.372 175.800 -0.000 0.000 1.084 333 F CA 0.596 58.534 58.000 -0.104 0.000 1.413 333 F CB -0.006 38.773 39.000 -0.369 0.000 1.099 333 F HN 0.312 nan 8.300 nan 0.000 0.534 334 D N -2.818 117.749 120.400 0.278 0.000 2.538 334 D HA 0.195 4.835 4.640 0.000 0.000 0.241 334 D C 1.456 177.852 176.300 0.160 0.000 1.297 334 D CA 0.615 54.734 54.000 0.200 0.000 0.804 334 D CB -0.291 40.636 40.800 0.211 0.000 1.122 334 D HN 0.215 nan 8.370 nan 0.000 0.519 335 G N 1.068 109.965 108.800 0.162 0.000 2.168 335 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 335 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 335 G C 0.573 175.541 174.900 0.114 0.000 0.997 335 G CA 0.909 46.081 45.100 0.120 0.000 0.708 335 G HN 0.900 nan 8.290 nan 0.000 0.520 336 T N -1.858 112.788 114.554 0.153 0.000 2.856 336 T HA 0.519 4.869 4.350 0.000 0.000 0.306 336 T C 0.695 175.441 174.700 0.076 0.000 1.062 336 T CA -0.186 61.979 62.100 0.108 0.000 1.083 336 T CB 1.810 70.734 68.868 0.093 0.000 0.984 336 T HN 1.115 nan 8.240 nan 0.000 0.542 337 L N 2.206 123.455 121.223 0.044 0.000 2.462 337 L HA 0.230 4.570 4.340 0.000 0.000 0.272 337 L C 1.107 177.957 176.870 -0.033 0.000 1.166 337 L CA 0.538 55.404 54.840 0.043 0.000 0.880 337 L CB 0.339 42.435 42.059 0.061 0.000 1.142 337 L HN 0.718 nan 8.230 nan 0.000 0.473 338 Q N 3.675 123.442 119.800 -0.056 0.000 2.369 338 Q HA 0.396 4.736 4.340 0.000 0.000 0.254 338 Q C 0.201 175.979 176.000 -0.370 0.000 0.858 338 Q CA 0.617 56.212 55.803 -0.347 0.000 0.961 338 Q CB 1.416 29.957 28.738 -0.327 0.000 1.119 338 Q HN 0.815 nan 8.270 nan 0.000 0.538 339 G N 1.361 110.246 108.800 0.142 0.000 2.719 339 G HA2 0.639 4.599 3.960 0.000 0.000 0.298 339 G HA3 0.639 4.599 3.960 0.000 0.000 0.298 339 G C -1.009 174.132 174.900 0.402 0.000 1.411 339 G CA -0.502 44.852 45.100 0.422 0.000 0.991 339 G HN 0.104 nan 8.290 nan 0.000 0.509 340 I N -1.144 119.663 120.570 0.395 0.000 2.994 340 I HA 0.789 4.959 4.170 0.000 0.000 0.306 340 I C -1.802 174.505 176.117 0.317 0.000 1.195 340 I CA -1.182 60.279 61.300 0.269 0.000 1.001 340 I CB 2.976 41.055 38.000 0.132 0.000 1.244 340 I HN 0.536 nan 8.210 nan 0.000 0.437 341 H N 2.811 121.994 119.070 0.187 0.000 2.930 341 H HA 0.541 5.097 4.556 0.000 0.000 0.371 341 H C -1.248 174.155 175.328 0.125 0.000 1.169 341 H CA -0.794 55.381 56.048 0.212 0.000 1.157 341 H CB 2.472 32.334 29.762 0.166 0.000 1.789 341 H HN 0.558 nan 8.280 nan 0.000 0.547 342 R N 1.522 122.503 120.500 0.802 0.000 2.389 342 R HA 0.099 4.439 4.340 0.000 0.000 0.295 342 R C 1.023 177.333 176.300 0.015 0.000 1.075 342 R CA 0.430 56.696 56.100 0.276 0.000 1.005 342 R CB 0.686 31.124 30.300 0.230 0.000 0.987 342 R HN 0.871 nan 8.270 nan 0.000 0.452 343 T N -0.632 113.916 114.554 -0.010 0.000 2.737 343 T HA -0.183 4.167 4.350 0.000 0.000 0.265 343 T C 1.175 175.834 174.700 -0.068 0.000 1.038 343 T CA 1.518 63.576 62.100 -0.071 0.000 1.144 343 T CB -0.090 68.758 68.868 -0.034 0.000 0.866 343 T HN 0.600 nan 8.240 nan 0.000 0.434 344 D N 1.829 122.219 120.400 -0.017 0.000 2.110 344 D HA -0.001 4.639 4.640 0.000 0.000 0.202 344 D C 1.177 177.487 176.300 0.018 0.000 0.975 344 D CA 0.901 54.900 54.000 -0.001 0.000 0.839 344 D CB -0.299 40.508 40.800 0.012 0.000 0.996 344 D HN 0.273 nan 8.370 nan 0.000 0.464 345 K N 0.297 120.730 120.400 0.055 0.000 2.318 345 K HA 0.284 4.604 4.320 0.000 0.000 0.243 345 K C -2.053 174.636 176.600 0.149 0.000 1.047 345 K CA -1.378 54.966 56.287 0.095 0.000 0.937 345 K CB 0.110 32.675 32.500 0.108 0.000 1.225 345 K HN 0.081 nan 8.250 nan 0.000 0.506 346 P HA 0.295 nan 4.420 nan 0.000 0.223 346 P C -1.541 175.930 177.300 0.286 0.000 1.878 346 P CA -0.227 63.000 63.100 0.212 0.000 1.038 346 P CB 0.498 32.248 31.700 0.084 0.000 1.774 347 A N 1.525 124.581 122.820 0.394 0.000 2.359 347 A HA 0.803 5.123 4.320 0.000 0.000 0.303 347 A C -0.982 176.767 177.584 0.275 0.000 1.066 347 A CA -0.505 51.723 52.037 0.318 0.000 0.730 347 A CB 1.343 20.467 19.000 0.207 0.000 1.211 347 A HN 0.208 nan 8.150 nan 0.000 0.439 348 F N 0.551 120.412 119.950 -0.149 0.000 2.685 348 F HA 0.905 5.432 4.527 0.000 0.000 0.315 348 F C -0.341 175.527 175.800 0.115 0.000 1.126 348 F CA -0.923 56.944 58.000 -0.222 0.000 0.950 348 F CB 1.197 39.798 39.000 -0.664 0.000 1.360 348 F HN 0.941 nan 8.300 nan 0.000 0.469 349 S N 0.725 116.395 115.700 -0.051 0.000 2.625 349 S HA 0.816 5.286 4.470 0.000 0.000 0.271 349 S C -2.174 172.559 174.600 0.223 0.000 1.161 349 S CA -0.639 57.528 58.200 -0.054 0.000 0.820 349 S CB 2.160 65.332 63.200 -0.047 0.000 1.137 349 S HN 1.009 nan 8.310 nan 0.000 0.470 350 F N 1.382 121.218 119.950 -0.189 0.000 2.547 350 F HA 0.590 5.117 4.527 0.000 0.000 0.316 350 F C 0.947 176.298 175.800 -0.748 0.000 1.121 350 F CA -0.944 56.821 58.000 -0.392 0.000 0.911 350 F CB 2.529 41.351 39.000 -0.297 0.000 1.179 350 F HN 0.814 nan 8.300 nan 0.000 0.443 351 Q N 3.331 122.182 119.800 -1.582 0.000 2.172 351 Q HA 0.197 4.537 4.340 0.000 0.000 0.200 351 Q C 0.944 176.240 176.000 -1.172 0.000 0.964 351 Q CA 1.442 56.355 55.803 -1.482 0.000 0.855 351 Q CB -0.240 27.659 28.738 -1.399 0.000 0.918 351 Q HN 0.847 nan 8.270 nan 0.000 0.444 352 G N -1.151 106.864 108.800 -1.308 0.000 2.543 352 G HA2 0.199 4.159 3.960 0.000 0.000 0.267 352 G HA3 0.199 4.159 3.960 0.000 0.000 0.267 352 G C -0.919 173.738 174.900 -0.404 0.000 1.406 352 G CA -0.543 44.141 45.100 -0.693 0.000 1.048 352 G HN 0.386 nan 8.290 nan 0.000 0.548 353 H N 0.614 119.710 119.070 0.043 0.000 2.725 353 H HA 0.215 4.772 4.556 0.000 0.000 0.283 353 H C -1.600 173.850 175.328 0.203 0.000 1.110 353 H CA -1.334 54.782 56.048 0.113 0.000 1.289 353 H CB 2.131 31.936 29.762 0.073 0.000 1.400 353 H HN 0.188 nan 8.280 nan 0.000 0.493 354 P HA -0.178 nan 4.420 nan 0.000 0.219 354 P C 1.512 179.053 177.300 0.401 0.000 1.146 354 P CA 1.020 64.254 63.100 0.223 0.000 0.808 354 P CB 0.414 32.093 31.700 -0.036 0.000 0.779 355 E N 0.125 120.592 120.200 0.444 0.000 2.482 355 E HA -0.014 4.336 4.350 0.000 0.000 0.196 355 E C 1.050 177.761 176.600 0.185 0.000 1.047 355 E CA 0.864 57.457 56.400 0.322 0.000 0.869 355 E CB -0.753 29.122 29.700 0.291 0.000 0.836 355 E HN 0.062 nan 8.360 nan 0.000 0.520 356 A N 1.003 123.955 122.820 0.220 0.000 5.395 356 A HA -0.349 3.971 4.320 0.000 0.000 0.324 356 A C 0.908 178.550 177.584 0.096 0.000 1.813 356 A CA 2.416 54.559 52.037 0.176 0.000 0.714 356 A CB -1.950 17.194 19.000 0.241 0.000 1.374 356 A HN 0.963 nan 8.150 nan 0.000 0.390 357 S N -0.590 115.163 115.700 0.089 0.000 3.578 357 S HA -0.044 4.426 4.470 0.000 0.000 0.449 357 S C -1.933 172.665 174.600 -0.002 0.000 0.853 357 S CA 0.967 59.184 58.200 0.028 0.000 1.348 357 S CB -0.951 62.257 63.200 0.013 0.000 0.907 357 S HN 1.081 nan 8.310 nan 0.000 0.627 358 P HA 0.827 nan 4.420 nan 0.000 0.286 358 P C 0.418 177.755 177.300 0.061 0.000 1.292 358 P CA 0.416 63.525 63.100 0.015 0.000 0.842 358 P CB 1.463 33.153 31.700 -0.016 0.000 1.207 359 G N -0.645 108.195 108.800 0.066 0.000 2.355 359 G HA2 0.125 4.085 3.960 0.000 0.000 0.619 359 G HA3 0.125 4.085 3.960 0.000 0.000 0.619 359 G C -3.297 171.663 174.900 0.100 0.000 1.337 359 G CA -0.940 44.210 45.100 0.084 0.000 0.993 359 G HN 0.460 nan 8.290 nan 0.000 0.599 360 P HA 0.217 nan 4.420 nan 0.000 0.266 360 P C 0.305 177.735 177.300 0.216 0.000 1.195 360 P CA 0.158 63.290 63.100 0.054 0.000 0.768 360 P CB 0.137 31.874 31.700 0.063 0.000 0.838 361 H N -0.086 119.025 119.070 0.069 0.000 2.539 361 H HA -0.040 4.516 4.556 0.000 0.000 0.267 361 H C 0.835 176.206 175.328 0.071 0.000 0.982 361 H CA -0.165 55.929 56.048 0.076 0.000 1.146 361 H CB 0.152 29.955 29.762 0.069 0.000 1.382 361 H HN 0.430 nan 8.280 nan 0.000 0.577 362 D N 1.793 122.297 120.400 0.175 0.000 2.192 362 D HA -0.214 4.426 4.640 0.000 0.000 0.189 362 D C 1.961 178.300 176.300 0.066 0.000 1.007 362 D CA 1.690 55.752 54.000 0.104 0.000 0.859 362 D CB -0.172 40.676 40.800 0.079 0.000 0.936 362 D HN 0.440 nan 8.370 nan 0.000 0.447 363 A N -0.344 122.508 122.820 0.053 0.000 2.302 363 A HA 0.452 4.772 4.320 0.000 0.000 0.219 363 A C 1.948 179.522 177.584 -0.017 0.000 1.243 363 A CA 0.850 52.842 52.037 -0.075 0.000 0.856 363 A CB -0.225 18.688 19.000 -0.145 0.000 0.893 363 A HN 0.183 nan 8.150 nan 0.000 0.491 364 A N 1.338 124.223 122.820 0.109 0.000 2.067 364 A HA 0.029 4.349 4.320 0.000 0.000 0.219 364 A C -0.052 177.674 177.584 0.237 0.000 1.158 364 A CA 1.342 53.518 52.037 0.232 0.000 0.661 364 A CB -1.000 18.088 19.000 0.147 0.000 0.801 364 A HN 0.454 nan 8.150 nan 0.000 0.452 365 P HA -0.096 nan 4.420 nan 0.000 0.225 365 P C 1.175 178.515 177.300 0.067 0.000 1.148 365 P CA 0.523 63.676 63.100 0.089 0.000 0.779 365 P CB -0.158 31.564 31.700 0.036 0.000 0.780 366 L N -2.103 119.098 121.223 -0.035 0.000 2.263 366 L HA -0.164 4.176 4.340 0.000 0.000 0.216 366 L C 2.235 179.018 176.870 -0.145 0.000 1.111 366 L CA 1.652 56.416 54.840 -0.128 0.000 0.773 366 L CB -1.161 40.691 42.059 -0.346 0.000 0.906 366 L HN -0.115 nan 8.230 nan 0.000 0.439 367 F N -0.385 119.568 119.950 0.005 0.000 2.163 367 F HA -0.165 4.362 4.527 0.000 0.000 0.297 367 F C 2.287 178.130 175.800 0.072 0.000 1.094 367 F CA 1.177 59.201 58.000 0.041 0.000 1.290 367 F CB -0.469 38.577 39.000 0.077 0.000 1.017 367 F HN 0.129 nan 8.300 nan 0.000 0.483 368 D N -1.085 119.459 120.400 0.240 0.000 2.123 368 D HA -0.243 4.397 4.640 0.000 0.000 0.196 368 D C 2.011 178.354 176.300 0.072 0.000 0.992 368 D CA 1.636 55.715 54.000 0.132 0.000 0.833 368 D CB -0.718 40.141 40.800 0.097 0.000 0.954 368 D HN 0.299 nan 8.370 nan 0.000 0.455 369 H N -0.123 118.899 119.070 -0.079 0.000 2.352 369 H HA -0.163 4.393 4.556 0.000 0.000 0.299 369 H C 1.803 177.015 175.328 -0.193 0.000 1.097 369 H CA 1.288 57.197 56.048 -0.232 0.000 1.311 369 H CB -0.605 28.846 29.762 -0.517 0.000 1.377 369 H HN 0.064 nan 8.280 nan 0.000 0.504 370 F N 0.399 120.194 119.950 -0.259 0.000 2.216 370 F HA -0.130 4.397 4.527 0.000 0.000 0.300 370 F C 1.964 177.630 175.800 -0.224 0.000 1.085 370 F CA 0.867 58.734 58.000 -0.222 0.000 1.326 370 F CB -0.263 38.644 39.000 -0.155 0.000 1.027 370 F HN 0.182 nan 8.300 nan 0.000 0.497 371 I N -0.083 120.364 120.570 -0.205 0.000 2.617 371 I HA -0.158 4.012 4.170 0.000 0.000 0.256 371 I C 2.206 178.081 176.117 -0.403 0.000 1.167 371 I CA 0.906 61.969 61.300 -0.396 0.000 1.469 371 I CB -1.321 36.564 38.000 -0.191 0.000 1.098 371 I HN 0.252 nan 8.210 nan 0.000 0.436 372 E N 0.699 120.724 120.200 -0.292 0.000 2.047 372 E HA -0.127 4.223 4.350 0.000 0.000 0.191 372 E C 2.371 178.794 176.600 -0.296 0.000 0.987 372 E CA 0.737 56.991 56.400 -0.245 0.000 0.799 372 E CB 0.045 29.629 29.700 -0.194 0.000 0.752 372 E HN 0.353 nan 8.360 nan 0.000 0.449 373 L N 0.912 121.893 121.223 -0.404 0.000 2.191 373 L HA -0.178 4.162 4.340 0.000 0.000 0.212 373 L C 2.276 178.963 176.870 -0.305 0.000 1.103 373 L CA 0.913 55.544 54.840 -0.350 0.000 0.769 373 L CB -0.249 41.581 42.059 -0.381 0.000 0.908 373 L HN 0.271 nan 8.230 nan 0.000 0.438 374 I N -0.608 119.684 120.570 -0.463 0.000 2.400 374 I HA -0.190 3.980 4.170 0.000 0.000 0.248 374 I C 2.089 178.043 176.117 -0.271 0.000 1.109 374 I CA 0.880 61.908 61.300 -0.452 0.000 1.425 374 I CB -0.103 37.426 38.000 -0.785 0.000 1.094 374 I HN 0.253 nan 8.210 nan 0.000 0.425 375 E N 0.493 120.494 120.200 -0.331 0.000 2.338 375 E HA -0.261 4.089 4.350 0.000 0.000 0.197 375 E C 1.949 178.522 176.600 -0.045 0.000 1.007 375 E CA 0.629 56.953 56.400 -0.127 0.000 0.849 375 E CB 0.015 29.665 29.700 -0.083 0.000 0.774 375 E HN 0.525 nan 8.360 nan 0.000 0.506 376 Q N 0.101 119.861 119.800 -0.066 0.000 2.123 376 Q HA -0.175 4.165 4.340 0.000 0.000 0.196 376 Q C 1.882 177.900 176.000 0.030 0.000 0.958 376 Q CA 0.768 56.556 55.803 -0.025 0.000 0.841 376 Q CB -0.225 28.485 28.738 -0.046 0.000 0.915 376 Q HN 0.356 nan 8.270 nan 0.000 0.455 377 Y N 0.790 121.037 120.300 -0.089 0.000 2.497 377 Y HA 0.013 4.563 4.550 0.000 0.000 0.292 377 Y C 1.771 177.656 175.900 -0.026 0.000 1.137 377 Y CA 1.098 59.167 58.100 -0.053 0.000 1.285 377 Y CB 0.189 38.610 38.460 -0.065 0.000 0.991 377 Y HN 0.039 nan 8.280 nan 0.000 0.556 378 R N -0.253 120.251 120.500 0.006 0.000 2.173 378 R HA 0.008 4.348 4.340 0.000 0.000 0.208 378 R C 2.187 178.450 176.300 -0.062 0.000 1.035 378 R CA 0.603 56.680 56.100 -0.038 0.000 1.004 378 R CB 0.005 30.352 30.300 0.078 0.000 0.917 378 R HN 0.160 nan 8.270 nan 0.000 0.462 379 K N -0.328 120.047 120.400 -0.041 0.000 2.211 379 K HA -0.015 4.305 4.320 0.000 0.000 0.203 379 K C 0.323 176.884 176.600 -0.066 0.000 1.050 379 K CA 0.885 57.151 56.287 -0.036 0.000 0.945 379 K CB 0.224 32.711 32.500 -0.021 0.000 0.732 379 K HN 0.087 nan 8.250 nan 0.000 0.451 380 T N 0.000 114.487 114.554 -0.112 0.000 3.816 380 T HA 0.000 4.350 4.350 0.000 0.000 0.228 380 T CA 0.000 62.011 62.100 -0.149 0.000 1.349 380 T CB 0.000 68.788 68.868 -0.133 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658