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 2hk2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKSGKARAH TNIALIKYWG KKDEALIIPM NNSISVTLEK FYTETKVTFN DATA SEQUENCE DQLTQDQFWL NGEKVSGKEL EKISKYMDIV RNRAGIDWYA EIESDNFVPT DATA SEQUENCE AAGLASSASA YAALAAACNQ ALDMQLSDKD LSRLARIGSG SASRSIYGGF DATA SEQUENCE AEWEKGYSDE TSYAVPLESN HFEDDLAMIF VVINQHSKKV PSRYGMSLTR DATA SEQUENCE NTSRFYQYWL DHIDEDLAEA KAAIQDKDFK RLGEVIEENG LRMHATNLGS DATA SEQUENCE TPPFTYLVQE SYDVMALVHE CREAGYPCYF TMDAGPNVKI LVEKKNKQQI DATA SEQUENCE IDKLLTQFDN NQIIDSDIIA TGIEIIEXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXH DATA SEQUENCE MLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.436 176.300 0.226 0.000 1.140 1 M CA 0.000 55.376 55.300 0.127 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 I N 1.624 122.295 120.570 0.168 0.000 2.754 2 I HA 0.244 4.429 4.170 0.025 0.000 0.285 2 I C -0.234 176.070 176.117 0.312 0.000 1.166 2 I CA 0.170 61.619 61.300 0.249 0.000 1.417 2 I CB 0.298 38.391 38.000 0.155 0.000 1.382 2 I HN 0.117 nan 8.210 nan 0.000 0.588 3 K N 4.695 125.341 120.400 0.411 0.000 2.358 3 K HA 0.553 4.888 4.320 0.025 0.000 0.260 3 K C -0.802 176.003 176.600 0.341 0.000 0.956 3 K CA -0.515 55.958 56.287 0.310 0.000 0.834 3 K CB 1.865 34.499 32.500 0.223 0.000 1.102 3 K HN 0.913 nan 8.250 nan 0.000 0.431 4 S N 0.573 116.411 115.700 0.230 0.000 2.588 4 S HA 0.898 5.383 4.470 0.025 0.000 0.275 4 S C -0.524 174.167 174.600 0.152 0.000 1.130 4 S CA -0.886 57.436 58.200 0.203 0.000 0.855 4 S CB 2.227 65.513 63.200 0.144 0.000 1.116 4 S HN 0.697 nan 8.310 nan 0.000 0.472 5 G N 0.113 108.995 108.800 0.137 0.000 2.646 5 G HA2 0.622 4.596 3.960 0.025 0.000 0.291 5 G HA3 0.622 4.596 3.960 0.025 0.000 0.291 5 G C -2.157 172.798 174.900 0.091 0.000 1.445 5 G CA -0.864 44.299 45.100 0.104 0.000 0.814 5 G HN 0.807 nan 8.290 nan 0.000 0.495 6 K N -0.394 120.048 120.400 0.070 0.000 2.501 6 K HA 0.765 5.099 4.320 0.025 0.000 0.252 6 K C -0.875 175.757 176.600 0.053 0.000 0.934 6 K CA -0.550 55.776 56.287 0.064 0.000 0.797 6 K CB 2.121 34.654 32.500 0.055 0.000 1.270 6 K HN 1.138 nan 8.250 nan 0.000 0.431 7 A N 3.074 125.928 122.820 0.057 0.000 2.566 7 A HA 0.696 5.031 4.320 0.025 0.000 0.292 7 A C -1.641 175.969 177.584 0.043 0.000 1.112 7 A CA -0.869 51.193 52.037 0.042 0.000 0.707 7 A CB 1.787 20.812 19.000 0.041 0.000 1.302 7 A HN 0.744 nan 8.150 nan 0.000 0.409 8 R N 0.615 121.124 120.500 0.015 0.000 2.439 8 R HA 0.687 5.042 4.340 0.025 0.000 0.310 8 R C -0.920 175.381 176.300 0.003 0.000 0.955 8 R CA -0.192 55.902 56.100 -0.009 0.000 0.853 8 R CB 1.541 31.765 30.300 -0.126 0.000 1.171 8 R HN 1.125 nan 8.270 nan 0.000 0.449 9 A N 3.619 126.456 122.820 0.028 0.000 2.365 9 A HA 0.493 4.828 4.320 0.025 0.000 0.318 9 A C -1.386 176.238 177.584 0.066 0.000 1.091 9 A CA -0.714 51.367 52.037 0.074 0.000 0.763 9 A CB 0.938 19.981 19.000 0.072 0.000 1.248 9 A HN 0.876 nan 8.150 nan 0.000 0.442 10 H N 0.332 119.483 119.070 0.134 0.000 2.488 10 H HA 0.518 5.088 4.556 0.024 0.000 0.347 10 H C 1.207 176.641 175.328 0.176 0.000 1.174 10 H CA 0.834 56.998 56.048 0.194 0.000 1.307 10 H CB 1.209 31.055 29.762 0.140 0.000 1.517 10 H HN 0.782 nan 8.280 nan 0.000 0.554 11 T N -0.086 114.662 114.554 0.324 0.000 2.813 11 T HA 0.224 4.589 4.350 0.025 0.000 0.297 11 T C 0.170 175.024 174.700 0.256 0.000 1.036 11 T CA -0.815 61.438 62.100 0.255 0.000 1.044 11 T CB 0.372 69.392 68.868 0.253 0.000 0.993 11 T HN 0.855 nan 8.240 nan 0.000 0.535 12 N N 0.175 119.004 118.700 0.214 0.000 2.242 12 N HA 0.541 5.296 4.740 0.025 0.000 0.292 12 N C -1.529 174.100 175.510 0.199 0.000 1.125 12 N CA -1.081 52.084 53.050 0.191 0.000 0.783 12 N CB 1.376 39.961 38.487 0.163 0.000 1.558 12 N HN 0.512 nan 8.380 nan 0.000 0.472 13 I N 0.844 121.523 120.570 0.181 0.000 2.433 13 I HA 0.479 4.664 4.170 0.025 0.000 0.292 13 I C 0.163 176.366 176.117 0.143 0.000 1.001 13 I CA -1.053 60.345 61.300 0.162 0.000 1.119 13 I CB 1.074 39.159 38.000 0.142 0.000 1.289 13 I HN 0.880 nan 8.210 nan 0.000 0.438 14 A N 6.822 129.743 122.820 0.168 0.000 2.491 14 A HA 0.388 4.722 4.320 0.025 0.000 0.261 14 A C 0.971 178.647 177.584 0.153 0.000 1.101 14 A CA -0.004 52.148 52.037 0.192 0.000 0.772 14 A CB 0.141 19.298 19.000 0.261 0.000 1.043 14 A HN 0.806 nan 8.150 nan 0.000 0.501 15 L N 2.940 124.255 121.223 0.153 0.000 2.253 15 L HA 0.152 4.507 4.340 0.025 0.000 0.205 15 L C 0.115 177.065 176.870 0.132 0.000 1.078 15 L CA 0.362 55.277 54.840 0.125 0.000 0.805 15 L CB -0.179 41.958 42.059 0.130 0.000 0.963 15 L HN 0.513 nan 8.230 nan 0.000 0.459 16 I N 1.372 122.039 120.570 0.162 0.000 2.339 16 I HA 0.224 4.409 4.170 0.025 0.000 0.290 16 I C -0.108 176.171 176.117 0.270 0.000 0.994 16 I CA -0.674 60.730 61.300 0.174 0.000 1.191 16 I CB 1.297 39.360 38.000 0.104 0.000 1.343 16 I HN -0.009 nan 8.210 nan 0.000 0.458 17 K N 5.499 126.136 120.400 0.394 0.000 2.350 17 K HA 0.080 4.415 4.320 0.025 0.000 0.279 17 K C -0.416 176.514 176.600 0.550 0.000 1.027 17 K CA -0.480 56.061 56.287 0.423 0.000 0.969 17 K CB 0.693 33.359 32.500 0.276 0.000 0.954 17 K HN 0.376 nan 8.250 nan 0.000 0.474 18 Y N 2.912 123.417 120.300 0.341 0.000 2.480 18 Y HA 0.146 4.708 4.550 0.020 0.000 0.341 18 Y C -0.871 175.288 175.900 0.431 0.000 1.031 18 Y CA -0.831 57.472 58.100 0.338 0.000 1.295 18 Y CB 0.411 39.093 38.460 0.371 0.000 1.162 18 Y HN 0.556 nan 8.280 nan 0.000 0.523 19 W N 7.799 129.078 121.300 -0.036 0.000 2.680 19 W HA 0.458 5.138 4.660 0.033 0.000 0.305 19 W C -0.866 175.602 176.519 -0.085 0.000 1.033 19 W CA -0.452 56.704 57.345 -0.314 0.000 1.242 19 W CB 1.206 30.274 29.460 -0.652 0.000 1.138 19 W HN 1.047 nan 8.180 nan 0.000 0.358 20 G N 3.466 111.988 108.800 -0.465 0.000 3.226 20 G HA2 -0.132 3.843 3.960 0.025 0.000 0.685 20 G HA3 -0.132 3.843 3.960 0.025 0.000 0.685 20 G C -1.575 173.323 174.900 -0.003 0.000 1.207 20 G CA -1.027 43.910 45.100 -0.272 0.000 0.877 20 G HN 0.304 nan 8.290 nan 0.000 0.585 21 K N 1.101 121.475 120.400 -0.042 0.000 2.138 21 K HA 0.422 4.757 4.320 0.025 0.000 0.263 21 K C 1.212 177.834 176.600 0.037 0.000 0.965 21 K CA -0.723 55.608 56.287 0.075 0.000 0.868 21 K CB 2.169 34.718 32.500 0.080 0.000 1.083 21 K HN 0.503 nan 8.250 nan 0.000 0.443 22 K N 1.062 121.496 120.400 0.057 0.000 2.137 22 K HA -0.058 4.277 4.320 0.025 0.000 0.202 22 K C -0.076 176.549 176.600 0.042 0.000 1.052 22 K CA 1.201 57.517 56.287 0.048 0.000 0.961 22 K CB 0.424 32.954 32.500 0.050 0.000 0.741 22 K HN 0.473 nan 8.250 nan 0.000 0.452 23 D N 0.420 120.853 120.400 0.054 0.000 2.542 23 D HA 0.047 4.702 4.640 0.025 0.000 0.252 23 D C 0.064 176.402 176.300 0.063 0.000 1.222 23 D CA -0.106 53.926 54.000 0.053 0.000 0.895 23 D CB 1.589 42.427 40.800 0.063 0.000 1.207 23 D HN 0.033 nan 8.370 nan 0.000 0.558 24 E N 2.261 122.486 120.200 0.042 0.000 2.051 24 E HA -0.151 4.214 4.350 0.025 0.000 0.192 24 E C 1.626 178.258 176.600 0.053 0.000 0.991 24 E CA 1.132 57.557 56.400 0.043 0.000 0.799 24 E CB -0.024 29.686 29.700 0.017 0.000 0.748 24 E HN 0.592 nan 8.360 nan 0.000 0.449 25 A N 0.887 123.734 122.820 0.044 0.000 1.929 25 A HA -0.036 4.298 4.320 0.025 0.000 0.216 25 A C 2.245 179.858 177.584 0.049 0.000 1.176 25 A CA 0.796 52.858 52.037 0.041 0.000 0.628 25 A CB -0.372 18.647 19.000 0.033 0.000 0.816 25 A HN 0.147 nan 8.150 nan 0.000 0.444 26 L N -0.669 120.590 121.223 0.060 0.000 2.567 26 L HA 0.265 4.620 4.340 0.025 0.000 0.225 26 L C -0.149 176.779 176.870 0.098 0.000 1.119 26 L CA -0.126 54.754 54.840 0.067 0.000 0.871 26 L CB -0.168 41.929 42.059 0.064 0.000 1.036 26 L HN 0.335 nan 8.230 nan 0.000 0.459 27 I N 1.011 121.654 120.570 0.121 0.000 6.835 27 I HA -0.263 3.922 4.170 0.025 0.000 0.126 27 I C -0.425 175.856 176.117 0.273 0.000 1.824 27 I CA 0.458 61.877 61.300 0.199 0.000 2.065 27 I CB -1.673 36.431 38.000 0.174 0.000 3.539 27 I HN 0.138 nan 8.210 nan 0.000 0.178 28 I N 4.898 125.579 120.570 0.185 0.000 2.336 28 I HA 0.440 4.625 4.170 0.025 0.000 0.292 28 I C -1.803 174.335 176.117 0.035 0.000 0.991 28 I CA -1.725 59.650 61.300 0.126 0.000 1.227 28 I CB 1.521 39.570 38.000 0.082 0.000 1.366 28 I HN -0.021 nan 8.210 nan 0.000 0.466 29 P HA 0.248 nan 4.420 nan 0.000 0.285 29 P C 0.136 177.393 177.300 -0.071 0.000 1.269 29 P CA -0.635 62.362 63.100 -0.172 0.000 0.844 29 P CB 1.193 32.456 31.700 -0.730 0.000 1.094 30 M N -0.023 119.618 119.600 0.067 0.000 2.460 30 M HA 0.001 4.496 4.480 0.025 0.000 0.263 30 M C 0.786 177.124 176.300 0.063 0.000 1.071 30 M CA 1.287 56.653 55.300 0.110 0.000 1.096 30 M CB -1.316 31.437 32.600 0.254 0.000 1.408 30 M HN 0.520 nan 8.290 nan 0.000 0.463 31 N N -0.554 118.157 118.700 0.018 0.000 2.710 31 N HA 0.161 4.916 4.740 0.025 0.000 0.257 31 N C -1.466 173.958 175.510 -0.143 0.000 1.327 31 N CA -0.660 52.374 53.050 -0.028 0.000 0.861 31 N CB 0.708 39.222 38.487 0.046 0.000 1.532 31 N HN -0.158 nan 8.380 nan 0.000 0.499 32 N N 0.142 118.758 118.700 -0.139 0.000 2.381 32 N HA 0.250 5.005 4.740 0.025 0.000 0.241 32 N C -0.409 175.104 175.510 0.004 0.000 1.279 32 N CA 0.172 53.143 53.050 -0.133 0.000 0.896 32 N CB 0.490 38.931 38.487 -0.076 0.000 1.118 32 N HN 0.687 nan 8.380 nan 0.000 0.438 33 S N -0.578 115.173 115.700 0.085 0.000 2.569 33 S HA 0.699 5.184 4.470 0.025 0.000 0.280 33 S C -0.648 174.082 174.600 0.218 0.000 1.111 33 S CA -0.932 57.392 58.200 0.207 0.000 0.887 33 S CB 1.145 64.546 63.200 0.335 0.000 1.095 33 S HN 0.375 nan 8.310 nan 0.000 0.476 34 I N 2.560 123.255 120.570 0.208 0.000 2.389 34 I HA 0.518 4.703 4.170 0.025 0.000 0.288 34 I C 0.035 176.290 176.117 0.230 0.000 0.999 34 I CA -0.317 61.110 61.300 0.212 0.000 1.129 34 I CB 2.050 40.160 38.000 0.183 0.000 1.288 34 I HN 0.919 nan 8.210 nan 0.000 0.444 35 S N 5.216 121.050 115.700 0.224 0.000 2.677 35 S HA 0.759 5.244 4.470 0.025 0.000 0.304 35 S C -0.940 173.707 174.600 0.079 0.000 1.108 35 S CA -0.808 57.495 58.200 0.171 0.000 0.944 35 S CB 2.436 65.743 63.200 0.179 0.000 1.127 35 S HN 0.293 nan 8.310 nan 0.000 0.511 36 V N 1.506 121.413 119.914 -0.013 0.000 2.487 36 V HA 0.540 4.675 4.120 0.025 0.000 0.298 36 V C -0.480 175.593 176.094 -0.035 0.000 1.028 36 V CA -0.343 61.839 62.300 -0.198 0.000 0.860 36 V CB 1.976 33.567 31.823 -0.387 0.000 0.991 36 V HN 1.122 nan 8.190 nan 0.000 0.427 37 T N 7.765 122.299 114.554 -0.033 0.000 2.817 37 T HA 0.528 4.893 4.350 0.025 0.000 0.293 37 T C -0.254 174.463 174.700 0.029 0.000 0.964 37 T CA -0.088 62.041 62.100 0.048 0.000 1.085 37 T CB 0.454 69.359 68.868 0.063 0.000 0.921 37 T HN 0.388 nan 8.240 nan 0.000 0.502 38 L N 3.077 124.376 121.223 0.127 0.000 2.307 38 L HA 0.389 4.743 4.340 0.025 0.000 0.284 38 L C 1.624 178.548 176.870 0.091 0.000 1.023 38 L CA -0.696 54.219 54.840 0.125 0.000 0.810 38 L CB 1.688 43.927 42.059 0.300 0.000 1.231 38 L HN 0.709 nan 8.230 nan 0.000 0.423 39 E N 2.595 122.763 120.200 -0.053 0.000 2.072 39 E HA -0.217 4.148 4.350 0.025 0.000 0.190 39 E C 1.822 178.459 176.600 0.061 0.000 0.982 39 E CA 1.432 57.770 56.400 -0.103 0.000 0.803 39 E CB 0.235 29.852 29.700 -0.139 0.000 0.755 39 E HN 0.535 nan 8.360 nan 0.000 0.453 40 K N -0.613 119.650 120.400 -0.229 0.000 2.097 40 K HA 0.008 4.343 4.320 0.025 0.000 0.205 40 K C -0.479 175.923 176.600 -0.330 0.000 1.050 40 K CA 0.739 56.751 56.287 -0.458 0.000 0.938 40 K CB -0.071 31.801 32.500 -1.047 0.000 0.718 40 K HN 0.082 nan 8.250 nan 0.000 0.442 41 F N 0.650 120.732 119.950 0.219 0.000 2.443 41 F HA 0.402 4.944 4.527 0.025 0.000 0.335 41 F C -0.485 175.430 175.800 0.192 0.000 1.104 41 F CA -1.110 56.937 58.000 0.077 0.000 1.013 41 F CB 1.204 40.178 39.000 -0.042 0.000 1.136 41 F HN 0.044 nan 8.300 nan 0.000 0.470 42 Y N -1.814 118.589 120.300 0.172 0.000 2.774 42 Y HA 0.698 5.262 4.550 0.024 0.000 0.346 42 Y C -1.416 174.544 175.900 0.100 0.000 1.222 42 Y CA -1.449 56.628 58.100 -0.039 0.000 1.088 42 Y CB 0.866 39.021 38.460 -0.509 0.000 1.354 42 Y HN 0.426 nan 8.280 nan 0.000 0.455 43 T N 1.335 116.036 114.554 0.246 0.000 2.887 43 T HA 0.499 4.863 4.350 0.025 0.000 0.288 43 T C -1.248 173.627 174.700 0.292 0.000 1.021 43 T CA -0.810 61.424 62.100 0.224 0.000 1.000 43 T CB 1.757 70.682 68.868 0.095 0.000 1.034 43 T HN 0.617 nan 8.240 nan 0.000 0.467 44 E N 1.282 121.675 120.200 0.321 0.000 2.165 44 E HA 0.507 4.872 4.350 0.025 0.000 0.266 44 E C -0.974 175.727 176.600 0.169 0.000 0.889 44 E CA -0.603 55.945 56.400 0.247 0.000 0.756 44 E CB 1.478 31.376 29.700 0.330 0.000 1.131 44 E HN 0.443 nan 8.360 nan 0.000 0.411 45 T N 3.117 117.745 114.554 0.123 0.000 2.841 45 T HA 0.296 4.661 4.350 0.025 0.000 0.285 45 T C -0.706 174.055 174.700 0.101 0.000 0.991 45 T CA -0.743 61.425 62.100 0.113 0.000 0.966 45 T CB 1.271 70.195 68.868 0.092 0.000 0.962 45 T HN 0.183 nan 8.240 nan 0.000 0.438 46 K N 2.549 123.010 120.400 0.102 0.000 2.159 46 K HA 0.710 5.045 4.320 0.025 0.000 0.266 46 K C -1.261 175.393 176.600 0.089 0.000 0.975 46 K CA -0.644 55.696 56.287 0.087 0.000 0.865 46 K CB 1.633 34.174 32.500 0.068 0.000 1.087 46 K HN 0.412 nan 8.250 nan 0.000 0.446 47 V N 3.155 123.117 119.914 0.080 0.000 2.604 47 V HA 0.499 4.634 4.120 0.025 0.000 0.305 47 V C -1.335 174.780 176.094 0.035 0.000 1.043 47 V CA -0.242 62.071 62.300 0.021 0.000 0.888 47 V CB 2.249 34.061 31.823 -0.018 0.000 0.995 47 V HN 0.887 nan 8.190 nan 0.000 0.429 48 T N 7.361 121.895 114.554 -0.034 0.000 2.892 48 T HA 0.505 4.870 4.350 0.025 0.000 0.311 48 T C -0.760 173.945 174.700 0.008 0.000 1.033 48 T CA 0.013 62.148 62.100 0.058 0.000 0.991 48 T CB 0.342 69.252 68.868 0.070 0.000 0.981 48 T HN 0.401 nan 8.240 nan 0.000 0.457 49 F N 3.292 123.370 119.950 0.213 0.000 2.467 49 F HA 0.361 4.903 4.527 0.024 0.000 0.362 49 F C 1.140 177.150 175.800 0.349 0.000 1.090 49 F CA -0.396 57.795 58.000 0.319 0.000 1.202 49 F CB 0.598 39.812 39.000 0.357 0.000 1.113 49 F HN 0.444 nan 8.300 nan 0.000 0.541 50 N N 2.542 121.457 118.700 0.358 0.000 2.336 50 N HA 0.062 4.817 4.740 0.025 0.000 0.290 50 N C -0.029 175.336 175.510 -0.241 0.000 1.058 50 N CA -0.513 52.542 53.050 0.009 0.000 0.865 50 N CB 1.570 40.064 38.487 0.012 0.000 1.581 50 N HN 0.692 nan 8.380 nan 0.000 0.480 51 D N 2.532 122.454 120.400 -0.797 0.000 2.312 51 D HA -0.135 4.519 4.640 0.025 0.000 0.211 51 D C 0.924 177.024 176.300 -0.334 0.000 0.964 51 D CA 1.168 54.636 54.000 -0.887 0.000 0.877 51 D CB 0.367 40.369 40.800 -1.329 0.000 0.924 51 D HN 0.457 nan 8.370 nan 0.000 0.515 52 Q N -0.500 119.169 119.800 -0.218 0.000 2.331 52 Q HA 0.205 4.560 4.340 0.025 0.000 0.203 52 Q C 0.107 176.091 176.000 -0.025 0.000 0.944 52 Q CA -0.141 55.601 55.803 -0.101 0.000 0.892 52 Q CB -0.047 28.636 28.738 -0.092 0.000 0.983 52 Q HN 0.201 nan 8.270 nan 0.000 0.482 53 L N 0.801 122.030 121.223 0.010 0.000 2.455 53 L HA 0.022 4.377 4.340 0.025 0.000 0.272 53 L C 1.283 178.230 176.870 0.128 0.000 1.174 53 L CA 1.051 55.936 54.840 0.075 0.000 0.869 53 L CB 0.936 43.073 42.059 0.131 0.000 1.130 53 L HN 0.256 nan 8.230 nan 0.000 0.474 54 T N 1.593 116.146 114.554 -0.001 0.000 3.040 54 T HA 0.217 4.582 4.350 0.025 0.000 0.250 54 T C 0.537 174.916 174.700 -0.535 0.000 1.058 54 T CA 0.128 62.166 62.100 -0.104 0.000 0.988 54 T CB 0.118 68.942 68.868 -0.073 0.000 0.993 54 T HN 0.604 nan 8.240 nan 0.000 0.519 55 Q N 0.239 119.690 119.800 -0.581 0.000 2.472 55 Q HA 0.269 4.624 4.340 0.025 0.000 0.281 55 Q C -1.815 173.999 176.000 -0.309 0.000 0.997 55 Q CA -0.844 54.520 55.803 -0.731 0.000 0.828 55 Q CB 1.968 30.497 28.738 -0.349 0.000 1.443 55 Q HN 0.275 nan 8.270 nan 0.000 0.390 56 D N 2.422 122.746 120.400 -0.127 0.000 2.372 56 D HA 0.111 4.766 4.640 0.025 0.000 0.243 56 D C -0.513 175.769 176.300 -0.029 0.000 1.121 56 D CA 0.500 54.536 54.000 0.060 0.000 0.898 56 D CB 0.914 41.789 40.800 0.126 0.000 1.202 56 D HN 0.300 nan 8.370 nan 0.000 0.428 57 Q N 0.922 120.716 119.800 -0.010 0.000 2.365 57 Q HA 0.512 4.867 4.340 0.025 0.000 0.269 57 Q C -1.122 174.825 176.000 -0.088 0.000 1.061 57 Q CA -0.872 54.826 55.803 -0.175 0.000 0.816 57 Q CB 2.650 31.225 28.738 -0.272 0.000 1.325 57 Q HN 0.356 nan 8.270 nan 0.000 0.446 58 F N 2.182 121.831 119.950 -0.502 0.000 2.536 58 F HA 0.490 5.032 4.527 0.026 0.000 0.322 58 F C -1.882 173.685 175.800 -0.388 0.000 1.144 58 F CA -1.053 56.790 58.000 -0.261 0.000 0.924 58 F CB 1.145 40.050 39.000 -0.159 0.000 1.181 58 F HN 0.524 nan 8.300 nan 0.000 0.438 59 W N 8.301 129.422 121.300 -0.299 0.000 2.475 59 W HA 0.566 5.241 4.660 0.025 0.000 0.317 59 W C -1.490 174.656 176.519 -0.621 0.000 1.046 59 W CA -1.013 56.077 57.345 -0.425 0.000 1.215 59 W CB 2.190 31.538 29.460 -0.188 0.000 1.335 59 W HN 0.401 nan 8.180 nan 0.000 0.471 60 L N 5.578 126.513 121.223 -0.480 0.000 2.349 60 L HA 0.385 4.740 4.340 0.025 0.000 0.278 60 L C 0.239 176.985 176.870 -0.207 0.000 0.996 60 L CA -0.229 54.367 54.840 -0.406 0.000 0.825 60 L CB 0.875 42.601 42.059 -0.554 0.000 1.243 60 L HN 0.508 nan 8.230 nan 0.000 0.412 61 N N 4.027 122.630 118.700 -0.161 0.000 2.735 61 N HA -0.203 4.552 4.740 0.025 0.000 0.248 61 N C 0.958 176.412 175.510 -0.092 0.000 1.083 61 N CA 1.355 54.311 53.050 -0.155 0.000 0.703 61 N CB -1.396 36.982 38.487 -0.183 0.000 1.005 61 N HN 1.258 nan 8.380 nan 0.000 0.550 62 G N -1.358 107.415 108.800 -0.045 0.000 2.166 62 G HA2 -0.336 3.639 3.960 0.025 0.000 0.260 62 G HA3 -0.336 3.639 3.960 0.025 0.000 0.260 62 G C -0.279 174.674 174.900 0.087 0.000 0.986 62 G CA 0.795 45.898 45.100 0.005 0.000 0.683 62 G HN 0.491 nan 8.290 nan 0.000 0.527 63 E N 0.008 120.240 120.200 0.053 0.000 2.171 63 E HA 0.355 4.720 4.350 0.025 0.000 0.271 63 E C 0.159 176.734 176.600 -0.042 0.000 0.916 63 E CA -0.852 55.565 56.400 0.028 0.000 0.774 63 E CB 1.611 31.274 29.700 -0.062 0.000 1.128 63 E HN 0.348 nan 8.360 nan 0.000 0.403 64 K N 1.757 122.103 120.400 -0.089 0.000 2.416 64 K HA 0.149 4.483 4.320 0.025 0.000 0.283 64 K C -0.527 175.842 176.600 -0.385 0.000 1.037 64 K CA -0.232 55.762 56.287 -0.488 0.000 0.995 64 K CB 0.559 32.814 32.500 -0.407 0.000 0.938 64 K HN 0.175 nan 8.250 nan 0.000 0.475 65 V N 4.424 124.052 119.914 -0.477 0.000 2.465 65 V HA 0.196 4.331 4.120 0.025 0.000 0.279 65 V C 0.194 176.179 176.094 -0.181 0.000 1.045 65 V CA -0.316 61.818 62.300 -0.277 0.000 0.938 65 V CB 1.091 32.765 31.823 -0.248 0.000 0.986 65 V HN 1.005 nan 8.190 nan 0.000 0.467 66 S N 3.215 118.847 115.700 -0.112 0.000 2.810 66 S HA 0.994 5.479 4.470 0.025 0.000 0.315 66 S C 0.272 174.852 174.600 -0.034 0.000 1.138 66 S CA -0.024 58.130 58.200 -0.077 0.000 0.889 66 S CB 1.681 64.831 63.200 -0.084 0.000 1.236 66 S HN 2.016 nan 8.310 nan 0.000 0.548 67 G N 1.599 110.382 108.800 -0.027 0.000 2.553 67 G HA2 -0.282 3.692 3.960 0.025 0.000 0.242 67 G HA3 -0.282 3.692 3.960 0.025 0.000 0.242 67 G C 0.496 175.399 174.900 0.004 0.000 1.277 67 G CA 0.318 45.410 45.100 -0.013 0.000 0.910 67 G HN 1.144 nan 8.290 nan 0.000 0.576 68 K N 0.171 120.577 120.400 0.010 0.000 2.097 68 K HA -0.060 4.275 4.320 0.025 0.000 0.206 68 K C 2.015 178.639 176.600 0.039 0.000 1.049 68 K CA 2.027 58.327 56.287 0.021 0.000 0.933 68 K CB -0.094 32.416 32.500 0.017 0.000 0.717 68 K HN 0.400 nan 8.250 nan 0.000 0.442 69 E N 1.293 121.524 120.200 0.052 0.000 2.077 69 E HA -0.137 4.228 4.350 0.025 0.000 0.193 69 E C 1.879 178.535 176.600 0.094 0.000 0.989 69 E CA 0.661 57.112 56.400 0.086 0.000 0.800 69 E CB -0.162 29.612 29.700 0.123 0.000 0.746 69 E HN 0.278 nan 8.360 nan 0.000 0.452 70 L N 0.980 122.260 121.223 0.096 0.000 2.017 70 L HA -0.138 4.217 4.340 0.025 0.000 0.208 70 L C 1.999 178.888 176.870 0.031 0.000 1.073 70 L CA 1.914 56.798 54.840 0.074 0.000 0.745 70 L CB -0.488 41.591 42.059 0.034 0.000 0.894 70 L HN 0.142 nan 8.230 nan 0.000 0.432 71 E N -0.328 119.889 120.200 0.029 0.000 2.070 71 E HA -0.295 4.070 4.350 0.025 0.000 0.197 71 E C 2.211 178.842 176.600 0.051 0.000 1.004 71 E CA 1.781 58.201 56.400 0.033 0.000 0.805 71 E CB -0.062 29.654 29.700 0.027 0.000 0.744 71 E HN 0.514 nan 8.360 nan 0.000 0.451 72 K N 0.306 120.739 120.400 0.056 0.000 2.032 72 K HA -0.153 4.182 4.320 0.025 0.000 0.209 72 K C 2.239 178.908 176.600 0.115 0.000 1.048 72 K CA 1.083 57.420 56.287 0.083 0.000 0.927 72 K CB -0.209 32.345 32.500 0.091 0.000 0.712 72 K HN 0.136 nan 8.250 nan 0.000 0.441 73 I N 0.373 120.968 120.570 0.042 0.000 2.439 73 I HA -0.239 3.946 4.170 0.025 0.000 0.251 73 I C 2.314 178.488 176.117 0.095 0.000 1.139 73 I CA 0.818 62.126 61.300 0.014 0.000 1.438 73 I CB 0.047 37.819 38.000 -0.379 0.000 1.085 73 I HN 0.066 nan 8.210 nan 0.000 0.427 74 S N 0.268 116.011 115.700 0.073 0.000 2.402 74 S HA -0.175 4.310 4.470 0.025 0.000 0.229 74 S C 2.024 176.702 174.600 0.130 0.000 1.021 74 S CA 1.235 59.502 58.200 0.112 0.000 0.974 74 S CB -0.099 63.161 63.200 0.101 0.000 0.800 74 S HN 0.361 nan 8.310 nan 0.000 0.484 75 K N -0.583 119.890 120.400 0.121 0.000 2.057 75 K HA -0.105 4.229 4.320 0.025 0.000 0.206 75 K C 1.944 178.615 176.600 0.118 0.000 1.050 75 K CA 1.502 57.854 56.287 0.107 0.000 0.935 75 K CB -0.348 32.210 32.500 0.096 0.000 0.715 75 K HN 0.502 nan 8.250 nan 0.000 0.439 76 Y N 1.228 121.563 120.300 0.059 0.000 2.181 76 Y HA -0.222 4.342 4.550 0.023 0.000 0.288 76 Y C 2.097 178.044 175.900 0.079 0.000 1.146 76 Y CA 1.443 59.585 58.100 0.070 0.000 1.164 76 Y CB -0.004 38.565 38.460 0.182 0.000 0.982 76 Y HN -0.037 nan 8.280 nan 0.000 0.515 77 M N 0.067 119.719 119.600 0.088 0.000 2.159 77 M HA -0.206 4.289 4.480 0.025 0.000 0.263 77 M C 1.600 177.902 176.300 0.002 0.000 1.063 77 M CA 1.480 56.811 55.300 0.052 0.000 1.110 77 M CB -1.174 31.511 32.600 0.142 0.000 1.374 77 M HN 0.261 nan 8.290 nan 0.000 0.411 78 D N 0.665 121.073 120.400 0.014 0.000 2.116 78 D HA -0.133 4.522 4.640 0.025 0.000 0.193 78 D C 2.084 178.339 176.300 -0.075 0.000 0.998 78 D CA 1.242 55.234 54.000 -0.014 0.000 0.836 78 D CB -0.269 40.544 40.800 0.021 0.000 0.951 78 D HN 0.372 nan 8.370 nan 0.000 0.449 79 I N 0.101 120.593 120.570 -0.130 0.000 2.179 79 I HA -0.231 3.954 4.170 0.025 0.000 0.242 79 I C 2.442 178.432 176.117 -0.212 0.000 1.088 79 I CA 0.575 61.769 61.300 -0.177 0.000 1.357 79 I CB -0.236 37.630 38.000 -0.223 0.000 1.051 79 I HN -0.099 nan 8.210 nan 0.000 0.409 80 V N 0.785 120.528 119.914 -0.283 0.000 2.295 80 V HA -0.284 3.850 4.120 0.025 0.000 0.246 80 V C 2.600 178.610 176.094 -0.141 0.000 1.049 80 V CA 1.854 64.032 62.300 -0.203 0.000 1.024 80 V CB -0.775 30.965 31.823 -0.139 0.000 0.648 80 V HN 0.355 nan 8.190 nan 0.000 0.447 81 R N 0.109 120.550 120.500 -0.099 0.000 2.096 81 R HA -0.225 4.130 4.340 0.025 0.000 0.240 81 R C 2.384 178.595 176.300 -0.148 0.000 1.139 81 R CA 1.941 57.962 56.100 -0.133 0.000 0.952 81 R CB -0.650 29.595 30.300 -0.091 0.000 0.854 81 R HN 0.613 nan 8.270 nan 0.000 0.436 82 N N 0.888 119.517 118.700 -0.118 0.000 2.084 82 N HA -0.202 4.553 4.740 0.025 0.000 0.190 82 N C 1.902 177.347 175.510 -0.109 0.000 1.030 82 N CA 1.260 54.249 53.050 -0.102 0.000 0.849 82 N CB 0.029 38.469 38.487 -0.078 0.000 1.012 82 N HN 0.137 nan 8.380 nan 0.000 0.423 83 R N 0.412 120.842 120.500 -0.116 0.000 2.081 83 R HA -0.032 4.323 4.340 0.025 0.000 0.235 83 R C 2.182 178.404 176.300 -0.130 0.000 1.131 83 R CA 1.579 57.612 56.100 -0.111 0.000 0.960 83 R CB -0.291 29.944 30.300 -0.109 0.000 0.856 83 R HN 0.269 nan 8.270 nan 0.000 0.436 84 A N -0.492 122.227 122.820 -0.167 0.000 2.014 84 A HA 0.135 4.470 4.320 0.025 0.000 0.218 84 A C 1.365 178.822 177.584 -0.210 0.000 1.163 84 A CA 1.019 52.931 52.037 -0.207 0.000 0.652 84 A CB -0.465 18.357 19.000 -0.297 0.000 0.808 84 A HN 0.579 nan 8.150 nan 0.000 0.449 85 G N -0.602 108.082 108.800 -0.194 0.000 2.248 85 G HA2 -0.120 3.855 3.960 0.025 0.000 0.263 85 G HA3 -0.120 3.855 3.960 0.025 0.000 0.263 85 G C -0.081 174.674 174.900 -0.241 0.000 1.082 85 G CA 0.366 45.358 45.100 -0.180 0.000 0.863 85 G HN 1.628 nan 8.290 nan 0.000 0.495 86 I N -3.550 116.845 120.570 -0.292 0.000 2.865 86 I HA 0.797 4.981 4.170 0.025 0.000 0.302 86 I C 0.195 176.152 176.117 -0.266 0.000 1.140 86 I CA -1.037 60.030 61.300 -0.389 0.000 1.021 86 I CB 2.149 39.748 38.000 -0.667 0.000 1.233 86 I HN -0.030 nan 8.210 nan 0.000 0.427 87 D N 1.996 122.289 120.400 -0.178 0.000 2.402 87 D HA 0.090 4.745 4.640 0.025 0.000 0.216 87 D C -0.686 175.643 176.300 0.048 0.000 1.128 87 D CA -0.148 53.812 54.000 -0.067 0.000 0.833 87 D CB -0.023 40.770 40.800 -0.011 0.000 0.971 87 D HN 0.455 nan 8.370 nan 0.000 0.503 88 W N 1.369 122.621 121.300 -0.079 0.000 2.238 88 W HA 0.305 4.980 4.660 0.025 0.000 0.321 88 W C 0.534 177.086 176.519 0.054 0.000 1.293 88 W CA -1.404 55.961 57.345 0.032 0.000 1.204 88 W CB -0.556 29.000 29.460 0.161 0.000 1.167 88 W HN -0.148 nan 8.180 nan 0.000 0.553 89 Y N 1.100 121.619 120.300 0.365 0.000 2.296 89 Y HA 0.418 4.982 4.550 0.024 0.000 0.343 89 Y C 0.810 176.796 175.900 0.144 0.000 1.292 89 Y CA 0.037 58.267 58.100 0.217 0.000 1.490 89 Y CB 0.516 39.045 38.460 0.115 0.000 1.359 89 Y HN 0.436 nan 8.280 nan 0.000 0.599 90 A N 0.945 123.861 122.820 0.160 0.000 2.556 90 A HA 0.507 4.842 4.320 0.025 0.000 0.294 90 A C -1.412 176.167 177.584 -0.008 0.000 1.091 90 A CA -0.833 51.115 52.037 -0.148 0.000 0.704 90 A CB 1.697 20.185 19.000 -0.854 0.000 1.300 90 A HN 0.678 nan 8.150 nan 0.000 0.406 91 E N 1.216 121.427 120.200 0.018 0.000 2.145 91 E HA 0.552 4.917 4.350 0.025 0.000 0.270 91 E C -1.550 175.163 176.600 0.188 0.000 0.906 91 E CA -0.359 56.165 56.400 0.206 0.000 0.761 91 E CB 0.967 30.816 29.700 0.247 0.000 1.116 91 E HN 0.516 nan 8.360 nan 0.000 0.408 92 I N 3.684 124.436 120.570 0.304 0.000 2.378 92 I HA 0.215 4.400 4.170 0.025 0.000 0.291 92 I C -0.155 176.235 176.117 0.455 0.000 0.992 92 I CA -0.230 61.246 61.300 0.295 0.000 1.154 92 I CB 1.571 39.721 38.000 0.249 0.000 1.315 92 I HN 0.362 nan 8.210 nan 0.000 0.448 93 E N 4.368 124.741 120.200 0.288 0.000 2.182 93 E HA 0.444 4.809 4.350 0.025 0.000 0.258 93 E C -1.249 175.455 176.600 0.174 0.000 0.879 93 E CA -0.373 56.161 56.400 0.224 0.000 0.754 93 E CB 1.935 31.679 29.700 0.075 0.000 1.162 93 E HN 0.437 nan 8.360 nan 0.000 0.419 94 S N 2.910 118.709 115.700 0.165 0.000 2.521 94 S HA 0.352 4.837 4.470 0.025 0.000 0.295 94 S C -1.423 173.193 174.600 0.026 0.000 1.098 94 S CA -0.798 57.484 58.200 0.137 0.000 0.999 94 S CB 0.906 64.264 63.200 0.265 0.000 1.034 94 S HN 0.381 nan 8.310 nan 0.000 0.483 95 D N 3.325 123.737 120.400 0.020 0.000 2.492 95 D HA 0.250 4.905 4.640 0.025 0.000 0.248 95 D C -0.927 175.227 176.300 -0.244 0.000 1.101 95 D CA -0.363 53.542 54.000 -0.158 0.000 0.840 95 D CB 1.288 42.010 40.800 -0.131 0.000 1.209 95 D HN 0.568 nan 8.370 nan 0.000 0.524 96 N N 1.505 119.975 118.700 -0.383 0.000 2.408 96 N HA 0.187 4.942 4.740 0.025 0.000 0.257 96 N C -0.551 174.564 175.510 -0.658 0.000 1.064 96 N CA -0.343 52.503 53.050 -0.339 0.000 0.952 96 N CB 0.719 39.074 38.487 -0.220 0.000 1.093 96 N HN 0.210 nan 8.380 nan 0.000 0.490 97 F N 2.550 122.269 119.950 -0.384 0.000 2.611 97 F HA 0.323 4.865 4.527 0.024 0.000 0.321 97 F C -0.324 175.298 175.800 -0.297 0.000 1.208 97 F CA -0.611 57.088 58.000 -0.502 0.000 1.249 97 F CB 0.124 38.480 39.000 -1.074 0.000 1.514 97 F HN 0.053 nan 8.300 nan 0.000 0.561 98 V N 1.656 121.505 119.914 -0.109 0.000 2.777 98 V HA 0.408 4.543 4.120 0.025 0.000 0.306 98 V C -2.492 173.490 176.094 -0.187 0.000 1.112 98 V CA -1.589 60.632 62.300 -0.133 0.000 0.917 98 V CB 2.751 34.489 31.823 -0.142 0.000 1.018 98 V HN 0.119 nan 8.190 nan 0.000 0.426 99 P HA 0.253 nan 4.420 nan 0.000 0.258 99 P C 0.361 177.554 177.300 -0.178 0.000 1.647 99 P CA -0.007 62.981 63.100 -0.187 0.000 1.099 99 P CB 1.328 32.926 31.700 -0.170 0.000 1.604 100 T N 1.506 115.977 114.554 -0.138 0.000 3.043 100 T HA 0.040 4.404 4.350 0.025 0.000 0.263 100 T C 1.628 176.282 174.700 -0.077 0.000 1.094 100 T CA 1.240 63.277 62.100 -0.104 0.000 1.127 100 T CB -0.097 68.722 68.868 -0.082 0.000 0.905 100 T HN 0.286 nan 8.240 nan 0.000 0.490 101 A N 0.365 123.140 122.820 -0.074 0.000 2.119 101 A HA 0.469 4.803 4.320 0.025 0.000 0.216 101 A C 2.332 179.885 177.584 -0.053 0.000 1.152 101 A CA 1.182 53.187 52.037 -0.055 0.000 0.708 101 A CB -0.553 18.418 19.000 -0.049 0.000 0.805 101 A HN 0.520 nan 8.150 nan 0.000 0.460 102 A N -1.487 121.292 122.820 -0.068 0.000 2.235 102 A HA 0.395 4.729 4.320 0.025 0.000 0.208 102 A C 1.794 179.343 177.584 -0.059 0.000 1.172 102 A CA 1.170 53.168 52.037 -0.065 0.000 0.786 102 A CB -0.861 18.085 19.000 -0.090 0.000 0.804 102 A HN 1.768 nan 8.150 nan 0.000 0.479 103 G N -1.802 106.962 108.800 -0.059 0.000 2.143 103 G HA2 -0.189 3.786 3.960 0.025 0.000 0.249 103 G HA3 -0.189 3.786 3.960 0.025 0.000 0.249 103 G C -0.093 174.780 174.900 -0.046 0.000 0.981 103 G CA 0.226 45.301 45.100 -0.042 0.000 0.665 103 G HN 0.375 nan 8.290 nan 0.000 0.528 104 L N 1.382 122.550 121.223 -0.091 0.000 2.361 104 L HA 0.643 4.998 4.340 0.025 0.000 0.278 104 L C 1.120 177.939 176.870 -0.085 0.000 1.113 104 L CA 0.629 55.401 54.840 -0.113 0.000 0.849 104 L CB 1.032 42.892 42.059 -0.331 0.000 1.155 104 L HN 0.492 nan 8.230 nan 0.000 0.452 105 A N 2.490 125.295 122.820 -0.024 0.000 2.450 105 A HA 0.409 4.744 4.320 0.025 0.000 0.255 105 A C 0.950 178.538 177.584 0.007 0.000 1.096 105 A CA 0.298 52.338 52.037 0.005 0.000 0.778 105 A CB 0.213 19.240 19.000 0.045 0.000 1.031 105 A HN 0.854 nan 8.150 nan 0.000 0.494 106 S N 1.120 116.823 115.700 0.006 0.000 2.524 106 S HA -0.041 4.444 4.470 0.025 0.000 0.215 106 S C 1.594 176.217 174.600 0.039 0.000 0.986 106 S CA 0.591 58.797 58.200 0.010 0.000 0.911 106 S CB -0.473 62.714 63.200 -0.023 0.000 0.805 106 S HN 1.062 nan 8.310 nan 0.000 0.501 107 S N 3.483 119.228 115.700 0.074 0.000 2.378 107 S HA -0.250 4.235 4.470 0.025 0.000 0.229 107 S C 2.175 176.860 174.600 0.143 0.000 1.052 107 S CA 1.349 59.632 58.200 0.138 0.000 1.084 107 S CB -1.408 61.890 63.200 0.164 0.000 0.950 107 S HN 0.875 nan 8.310 nan 0.000 0.440 108 A N 2.602 125.492 122.820 0.118 0.000 1.869 108 A HA -0.181 4.154 4.320 0.025 0.000 0.218 108 A C 2.616 180.255 177.584 0.092 0.000 1.203 108 A CA 3.105 55.206 52.037 0.106 0.000 0.638 108 A CB -1.472 17.604 19.000 0.126 0.000 0.831 108 A HN 0.907 nan 8.150 nan 0.000 0.450 109 S N -0.459 115.294 115.700 0.088 0.000 2.414 109 S HA 0.253 4.738 4.470 0.025 0.000 0.227 109 S C 2.080 176.699 174.600 0.031 0.000 1.022 109 S CA 1.099 59.347 58.200 0.080 0.000 0.958 109 S CB -0.536 62.727 63.200 0.105 0.000 0.797 109 S HN 0.912 nan 8.310 nan 0.000 0.493 110 A N 0.973 123.781 122.820 -0.019 0.000 1.873 110 A HA 0.066 4.401 4.320 0.025 0.000 0.215 110 A C 1.986 179.419 177.584 -0.251 0.000 1.186 110 A CA 1.244 53.193 52.037 -0.145 0.000 0.616 110 A CB -1.095 17.765 19.000 -0.232 0.000 0.823 110 A HN 0.601 nan 8.150 nan 0.000 0.442 111 Y N -0.482 119.735 120.300 -0.138 0.000 2.395 111 Y HA 0.104 4.670 4.550 0.027 0.000 0.293 111 Y C 2.784 178.614 175.900 -0.116 0.000 1.123 111 Y CA 0.547 58.498 58.100 -0.250 0.000 1.227 111 Y CB -0.115 38.117 38.460 -0.380 0.000 1.012 111 Y HN 0.347 nan 8.280 nan 0.000 0.552 112 A N 0.171 123.032 122.820 0.068 0.000 1.898 112 A HA -0.127 4.207 4.320 0.025 0.000 0.216 112 A C 2.395 180.007 177.584 0.047 0.000 1.181 112 A CA 1.687 53.753 52.037 0.049 0.000 0.620 112 A CB -1.117 17.903 19.000 0.033 0.000 0.819 112 A HN 0.379 nan 8.150 nan 0.000 0.442 113 A N -0.451 122.391 122.820 0.036 0.000 1.898 113 A HA -0.023 4.312 4.320 0.025 0.000 0.216 113 A C 2.206 179.823 177.584 0.055 0.000 1.181 113 A CA 1.403 53.467 52.037 0.045 0.000 0.620 113 A CB -0.596 18.435 19.000 0.052 0.000 0.819 113 A HN 0.485 nan 8.150 nan 0.000 0.442 114 L N -0.719 120.523 121.223 0.032 0.000 2.012 114 L HA -0.223 4.132 4.340 0.025 0.000 0.210 114 L C 3.021 180.000 176.870 0.182 0.000 1.073 114 L CA 1.491 56.381 54.840 0.083 0.000 0.748 114 L CB -0.513 41.554 42.059 0.014 0.000 0.891 114 L HN 0.459 nan 8.230 nan 0.000 0.431 115 A N -0.387 122.557 122.820 0.208 0.000 1.908 115 A HA -0.216 4.119 4.320 0.025 0.000 0.218 115 A C 2.407 180.064 177.584 0.121 0.000 1.181 115 A CA 1.833 53.999 52.037 0.215 0.000 0.627 115 A CB -0.755 18.362 19.000 0.196 0.000 0.818 115 A HN 0.538 nan 8.150 nan 0.000 0.445 116 A N -0.322 122.549 122.820 0.084 0.000 1.930 116 A HA 0.211 4.546 4.320 0.025 0.000 0.217 116 A C 2.489 180.114 177.584 0.068 0.000 1.175 116 A CA 1.950 54.018 52.037 0.052 0.000 0.627 116 A CB -0.945 18.073 19.000 0.030 0.000 0.815 116 A HN 1.038 nan 8.150 nan 0.000 0.443 117 A N -0.863 122.012 122.820 0.092 0.000 1.902 117 A HA -0.160 4.174 4.320 0.025 0.000 0.217 117 A C 2.294 179.971 177.584 0.155 0.000 1.181 117 A CA 1.672 53.775 52.037 0.111 0.000 0.623 117 A CB -1.257 17.810 19.000 0.112 0.000 0.818 117 A HN 0.602 nan 8.150 nan 0.000 0.443 118 C N -0.548 118.869 119.300 0.194 0.000 2.429 118 C HA -0.092 4.383 4.460 0.025 0.000 0.277 118 C C 2.673 177.720 174.990 0.094 0.000 1.262 118 C CA 1.301 60.465 59.018 0.242 0.000 1.733 118 C CB -1.581 26.314 27.740 0.259 0.000 2.010 118 C HN 0.809 nan 8.230 nan 0.000 0.483 119 N N 0.609 119.344 118.700 0.058 0.000 2.205 119 N HA -0.173 4.582 4.740 0.025 0.000 0.186 119 N C 1.708 177.221 175.510 0.005 0.000 1.015 119 N CA 1.635 54.690 53.050 0.008 0.000 0.862 119 N CB -0.271 38.218 38.487 0.005 0.000 0.986 119 N HN 0.530 nan 8.380 nan 0.000 0.429 120 Q N 0.172 119.993 119.800 0.035 0.000 1.984 120 Q HA 0.210 4.565 4.340 0.025 0.000 0.196 120 Q C 2.020 178.043 176.000 0.039 0.000 0.975 120 Q CA 1.936 57.760 55.803 0.034 0.000 0.827 120 Q CB -0.949 27.817 28.738 0.047 0.000 0.894 120 Q HN 0.353 nan 8.270 nan 0.000 0.438 121 A N 0.327 123.200 122.820 0.089 0.000 1.915 121 A HA -0.195 4.140 4.320 0.025 0.000 0.220 121 A C 1.891 179.478 177.584 0.005 0.000 1.198 121 A CA 1.987 54.098 52.037 0.123 0.000 0.647 121 A CB -0.891 18.299 19.000 0.316 0.000 0.825 121 A HN 0.454 nan 8.150 nan 0.000 0.456 122 L N -1.678 119.488 121.223 -0.096 0.000 2.607 122 L HA 0.136 4.491 4.340 0.025 0.000 0.228 122 L C 0.399 177.176 176.870 -0.156 0.000 1.123 122 L CA 0.404 55.108 54.840 -0.227 0.000 0.890 122 L CB -0.211 41.612 42.059 -0.393 0.000 1.103 122 L HN 0.455 nan 8.230 nan 0.000 0.468 123 D N 0.375 120.723 120.400 -0.087 0.000 2.689 123 D HA -0.241 4.413 4.640 0.025 0.000 0.237 123 D C 1.065 177.315 176.300 -0.083 0.000 1.148 123 D CA 0.648 54.607 54.000 -0.069 0.000 0.656 123 D CB -0.578 40.183 40.800 -0.064 0.000 1.050 123 D HN 0.284 nan 8.370 nan 0.000 0.426 124 M N -0.315 119.235 119.600 -0.083 0.000 2.394 124 M HA -0.076 4.419 4.480 0.025 0.000 0.264 124 M C 1.206 177.468 176.300 -0.063 0.000 1.073 124 M CA 1.089 56.339 55.300 -0.083 0.000 1.111 124 M CB -0.063 32.487 32.600 -0.084 0.000 1.401 124 M HN 0.195 nan 8.290 nan 0.000 0.448 125 Q N 0.883 120.653 119.800 -0.050 0.000 2.435 125 Q HA -0.171 4.184 4.340 0.025 0.000 0.286 125 Q C -0.842 175.132 176.000 -0.043 0.000 1.229 125 Q CA 0.163 55.941 55.803 -0.041 0.000 0.884 125 Q CB -2.249 26.465 28.738 -0.039 0.000 1.245 125 Q HN 0.548 nan 8.270 nan 0.000 0.488 126 L N 1.221 122.416 121.223 -0.047 0.000 2.453 126 L HA 0.112 4.467 4.340 0.025 0.000 0.272 126 L C 1.288 178.126 176.870 -0.053 0.000 1.182 126 L CA 0.064 54.871 54.840 -0.054 0.000 0.858 126 L CB 0.481 42.507 42.059 -0.055 0.000 1.120 126 L HN 0.238 nan 8.230 nan 0.000 0.474 127 S N 0.949 116.613 115.700 -0.060 0.000 2.580 127 S HA -0.028 4.457 4.470 0.025 0.000 0.261 127 S C 0.695 175.254 174.600 -0.068 0.000 1.366 127 S CA -0.657 57.509 58.200 -0.057 0.000 0.996 127 S CB 0.799 63.959 63.200 -0.066 0.000 0.902 127 S HN 0.598 nan 8.310 nan 0.000 0.566 128 D N 0.919 121.291 120.400 -0.046 0.000 2.104 128 D HA -0.143 4.512 4.640 0.025 0.000 0.194 128 D C 1.856 178.126 176.300 -0.049 0.000 0.994 128 D CA 1.708 55.671 54.000 -0.061 0.000 0.830 128 D CB -0.407 40.417 40.800 0.040 0.000 0.959 128 D HN 0.775 nan 8.370 nan 0.000 0.452 129 K N 0.631 120.984 120.400 -0.079 0.000 2.015 129 K HA -0.220 4.114 4.320 0.025 0.000 0.220 129 K C 1.398 177.816 176.600 -0.303 0.000 1.055 129 K CA 2.053 58.138 56.287 -0.338 0.000 0.951 129 K CB -0.018 32.138 32.500 -0.573 0.000 0.725 129 K HN -0.037 nan 8.250 nan 0.000 0.449 130 D N 0.428 120.700 120.400 -0.213 0.000 2.183 130 D HA -0.115 4.539 4.640 0.025 0.000 0.203 130 D C 1.910 178.160 176.300 -0.084 0.000 0.969 130 D CA 0.618 54.532 54.000 -0.143 0.000 0.842 130 D CB -0.125 40.607 40.800 -0.113 0.000 0.957 130 D HN 0.186 nan 8.370 nan 0.000 0.484 131 L N 0.558 121.733 121.223 -0.079 0.000 2.056 131 L HA -0.107 4.248 4.340 0.025 0.000 0.207 131 L C 2.296 179.141 176.870 -0.042 0.000 1.078 131 L CA 1.430 56.238 54.840 -0.054 0.000 0.749 131 L CB -0.801 41.215 42.059 -0.071 0.000 0.901 131 L HN -0.121 nan 8.230 nan 0.000 0.433 132 S N -0.731 114.938 115.700 -0.052 0.000 2.359 132 S HA -0.234 4.251 4.470 0.025 0.000 0.224 132 S C 2.174 176.771 174.600 -0.005 0.000 1.035 132 S CA 1.443 59.634 58.200 -0.015 0.000 1.018 132 S CB -0.212 63.051 63.200 0.106 0.000 0.876 132 S HN 0.497 nan 8.310 nan 0.000 0.448 133 R N 0.387 120.904 120.500 0.029 0.000 2.094 133 R HA -0.090 4.264 4.340 0.025 0.000 0.239 133 R C 2.437 178.748 176.300 0.019 0.000 1.137 133 R CA 1.799 57.924 56.100 0.041 0.000 0.943 133 R CB -0.767 29.550 30.300 0.028 0.000 0.850 133 R HN 0.406 nan 8.270 nan 0.000 0.433 134 L N 0.254 121.488 121.223 0.019 0.000 2.012 134 L HA -0.210 4.145 4.340 0.025 0.000 0.210 134 L C 2.549 179.521 176.870 0.169 0.000 1.073 134 L CA 1.502 56.379 54.840 0.061 0.000 0.748 134 L CB -0.512 41.577 42.059 0.050 0.000 0.891 134 L HN 0.303 nan 8.230 nan 0.000 0.431 135 A N -0.359 122.523 122.820 0.103 0.000 1.877 135 A HA -0.266 4.068 4.320 0.025 0.000 0.216 135 A C 2.377 179.931 177.584 -0.050 0.000 1.186 135 A CA 1.632 53.709 52.037 0.066 0.000 0.620 135 A CB -0.690 18.312 19.000 0.003 0.000 0.822 135 A HN 0.369 nan 8.150 nan 0.000 0.443 136 R N -0.263 120.164 120.500 -0.121 0.000 2.117 136 R HA -0.132 4.223 4.340 0.025 0.000 0.243 136 R C 1.782 178.008 176.300 -0.122 0.000 1.143 136 R CA 1.914 57.872 56.100 -0.236 0.000 0.968 136 R CB -0.457 29.684 30.300 -0.264 0.000 0.863 136 R HN 0.596 nan 8.270 nan 0.000 0.444 137 I N -0.198 120.361 120.570 -0.017 0.000 3.564 137 I HA -0.012 4.173 4.170 0.025 0.000 0.294 137 I C 1.575 177.687 176.117 -0.008 0.000 1.289 137 I CA 0.635 61.945 61.300 0.018 0.000 1.325 137 I CB 0.007 38.034 38.000 0.044 0.000 1.039 137 I HN 0.243 nan 8.210 nan 0.000 0.474 138 G N -0.444 108.255 108.800 -0.168 0.000 2.576 138 G HA2 0.028 4.003 3.960 0.025 0.000 0.210 138 G HA3 0.028 4.003 3.960 0.025 0.000 0.210 138 G C 0.381 174.729 174.900 -0.919 0.000 1.143 138 G CA 0.543 45.116 45.100 -0.877 0.000 0.819 138 G HN 0.348 nan 8.290 nan 0.000 0.534 139 S N -1.425 113.969 115.700 -0.510 0.000 2.562 139 S HA 0.507 4.992 4.470 0.025 0.000 0.274 139 S C 1.076 175.572 174.600 -0.173 0.000 1.160 139 S CA 0.461 58.537 58.200 -0.207 0.000 0.933 139 S CB 1.188 64.362 63.200 -0.043 0.000 1.100 139 S HN 0.363 nan 8.310 nan 0.000 0.468 140 G N 2.605 111.349 108.800 -0.094 0.000 2.421 140 G HA2 -0.170 3.804 3.960 0.025 0.000 0.216 140 G HA3 -0.170 3.804 3.960 0.025 0.000 0.216 140 G C 1.667 176.181 174.900 -0.642 0.000 1.171 140 G CA 1.297 46.115 45.100 -0.470 0.000 0.775 140 G HN 1.343 nan 8.290 nan 0.000 0.543 141 S N 1.109 116.758 115.700 -0.085 0.000 2.440 141 S HA 0.113 4.597 4.470 0.025 0.000 0.238 141 S C 2.457 177.016 174.600 -0.068 0.000 1.010 141 S CA 1.449 59.663 58.200 0.023 0.000 0.972 141 S CB -0.327 63.005 63.200 0.220 0.000 0.774 141 S HN 0.610 nan 8.310 nan 0.000 0.501 142 A N 2.269 125.026 122.820 -0.106 0.000 2.014 142 A HA 0.035 4.370 4.320 0.025 0.000 0.218 142 A C 2.457 179.970 177.584 -0.118 0.000 1.163 142 A CA 1.513 53.517 52.037 -0.054 0.000 0.652 142 A CB -1.198 17.807 19.000 0.009 0.000 0.808 142 A HN 0.840 nan 8.150 nan 0.000 0.449 143 S N 0.395 115.918 115.700 -0.295 0.000 2.407 143 S HA -0.259 4.226 4.470 0.025 0.000 0.235 143 S C 1.871 176.420 174.600 -0.086 0.000 1.036 143 S CA 1.554 59.577 58.200 -0.295 0.000 1.013 143 S CB -0.484 62.282 63.200 -0.723 0.000 0.820 143 S HN 0.668 nan 8.310 nan 0.000 0.476 144 R N 0.724 121.198 120.500 -0.043 0.000 2.200 144 R HA 0.233 4.588 4.340 0.025 0.000 0.208 144 R C 1.731 178.148 176.300 0.194 0.000 1.033 144 R CA 0.926 57.117 56.100 0.151 0.000 1.000 144 R CB -0.242 30.148 30.300 0.151 0.000 0.906 144 R HN 0.366 nan 8.270 nan 0.000 0.462 145 S N 0.658 116.413 115.700 0.092 0.000 2.650 145 S HA 0.052 4.537 4.470 0.025 0.000 0.219 145 S C 1.290 175.893 174.600 0.005 0.000 0.960 145 S CA 0.178 58.431 58.200 0.089 0.000 0.925 145 S CB 0.012 63.270 63.200 0.096 0.000 0.775 145 S HN 0.091 nan 8.310 nan 0.000 0.525 146 I N 0.761 121.254 120.570 -0.127 0.000 2.676 146 I HA -0.007 4.178 4.170 0.025 0.000 0.259 146 I C 0.002 175.825 176.117 -0.491 0.000 1.194 146 I CA 0.681 61.748 61.300 -0.389 0.000 1.473 146 I CB -0.300 37.301 38.000 -0.665 0.000 1.096 146 I HN 0.233 nan 8.210 nan 0.000 0.443 147 Y N -0.558 119.777 120.300 0.060 0.000 2.487 147 Y HA 0.665 5.230 4.550 0.024 0.000 0.337 147 Y C 0.988 176.918 175.900 0.050 0.000 1.076 147 Y CA -1.192 56.944 58.100 0.059 0.000 1.115 147 Y CB 0.576 39.079 38.460 0.073 0.000 1.235 147 Y HN -0.124 nan 8.280 nan 0.000 0.468 148 G N -0.120 108.793 108.800 0.189 0.000 2.543 148 G HA2 0.464 4.439 3.960 0.025 0.000 0.290 148 G HA3 0.464 4.439 3.960 0.025 0.000 0.290 148 G C 0.594 175.549 174.900 0.091 0.000 1.310 148 G CA -0.147 45.006 45.100 0.088 0.000 1.025 148 G HN 1.090 nan 8.290 nan 0.000 0.502 149 G N -0.643 108.163 108.800 0.011 0.000 2.651 149 G HA2 -0.258 3.716 3.960 0.025 0.000 0.315 149 G HA3 -0.258 3.716 3.960 0.025 0.000 0.315 149 G C -0.044 174.796 174.900 -0.099 0.000 1.258 149 G CA 0.747 45.825 45.100 -0.036 0.000 1.002 149 G HN 0.795 nan 8.290 nan 0.000 0.551 150 F N 2.095 122.086 119.950 0.068 0.000 2.415 150 F HA 0.674 5.215 4.527 0.024 0.000 0.348 150 F C 0.831 176.657 175.800 0.044 0.000 1.119 150 F CA 0.304 58.344 58.000 0.068 0.000 1.069 150 F CB 2.028 41.069 39.000 0.069 0.000 1.124 150 F HN 0.751 nan 8.300 nan 0.000 0.472 151 A N 3.124 126.081 122.820 0.229 0.000 2.435 151 A HA 0.680 5.015 4.320 0.025 0.000 0.304 151 A C -1.266 176.404 177.584 0.143 0.000 1.064 151 A CA -0.679 51.429 52.037 0.118 0.000 0.727 151 A CB 1.659 20.764 19.000 0.175 0.000 1.284 151 A HN 0.721 nan 8.150 nan 0.000 0.415 152 E N 1.491 121.740 120.200 0.082 0.000 2.191 152 E HA 0.348 4.712 4.350 0.025 0.000 0.263 152 E C -1.562 175.156 176.600 0.197 0.000 0.881 152 E CA -0.545 55.932 56.400 0.129 0.000 0.757 152 E CB 1.051 30.790 29.700 0.065 0.000 1.147 152 E HN 0.651 nan 8.360 nan 0.000 0.414 153 W N 5.499 126.810 121.300 0.019 0.000 2.437 153 W HA 0.242 4.922 4.660 0.034 0.000 0.312 153 W C -0.521 175.959 176.519 -0.064 0.000 1.242 153 W CA -0.993 56.344 57.345 -0.014 0.000 1.340 153 W CB 0.516 29.966 29.460 -0.016 0.000 1.327 153 W HN 0.480 nan 8.180 nan 0.000 0.476 154 E N 5.330 125.632 120.200 0.170 0.000 2.180 154 E HA 0.043 4.408 4.350 0.025 0.000 0.283 154 E C 1.525 178.006 176.600 -0.198 0.000 1.061 154 E CA 0.031 56.374 56.400 -0.095 0.000 0.861 154 E CB 0.822 30.400 29.700 -0.204 0.000 1.056 154 E HN 0.587 nan 8.360 nan 0.000 0.407 155 K N 3.859 124.077 120.400 -0.304 0.000 2.152 155 K HA -0.078 4.256 4.320 0.025 0.000 0.206 155 K C 1.225 177.726 176.600 -0.165 0.000 1.048 155 K CA 0.860 56.936 56.287 -0.351 0.000 0.933 155 K CB -0.679 31.647 32.500 -0.290 0.000 0.721 155 K HN 0.602 nan 8.250 nan 0.000 0.447 156 G N 1.416 110.136 108.800 -0.133 0.000 2.574 156 G HA2 -0.364 3.611 3.960 0.025 0.000 0.282 156 G HA3 -0.364 3.611 3.960 0.025 0.000 0.282 156 G C 0.369 175.263 174.900 -0.011 0.000 1.257 156 G CA 0.916 45.935 45.100 -0.136 0.000 0.956 156 G HN 0.872 nan 8.290 nan 0.000 0.560 157 Y N -1.583 118.724 120.300 0.011 0.000 2.922 157 Y HA 0.598 5.161 4.550 0.021 0.000 0.294 157 Y C 0.454 176.377 175.900 0.037 0.000 0.979 157 Y CA 0.599 58.708 58.100 0.016 0.000 1.228 157 Y CB -0.432 38.034 38.460 0.009 0.000 1.425 157 Y HN 1.598 nan 8.280 nan 0.000 0.588 158 S N -1.121 114.453 115.700 -0.210 0.000 2.615 158 S HA 0.240 4.725 4.470 0.025 0.000 0.269 158 S C -0.113 174.451 174.600 -0.061 0.000 1.161 158 S CA -0.200 57.961 58.200 -0.066 0.000 0.817 158 S CB 1.570 64.749 63.200 -0.035 0.000 1.131 158 S HN 0.067 nan 8.310 nan 0.000 0.467 159 D N 0.674 121.078 120.400 0.006 0.000 2.203 159 D HA -0.220 4.435 4.640 0.025 0.000 0.199 159 D C 1.485 177.804 176.300 0.032 0.000 0.997 159 D CA 2.177 56.195 54.000 0.030 0.000 0.863 159 D CB 0.016 40.833 40.800 0.028 0.000 0.928 159 D HN 0.680 nan 8.370 nan 0.000 0.458 160 E N -0.959 119.237 120.200 -0.006 0.000 2.216 160 E HA -0.068 4.297 4.350 0.025 0.000 0.192 160 E C 1.618 178.265 176.600 0.078 0.000 0.988 160 E CA 1.703 58.113 56.400 0.017 0.000 0.834 160 E CB -0.257 29.444 29.700 0.001 0.000 0.772 160 E HN 0.368 nan 8.360 nan 0.000 0.479 161 T N -2.854 111.649 114.554 -0.084 0.000 3.054 161 T HA 0.243 4.608 4.350 0.025 0.000 0.255 161 T C 0.597 175.199 174.700 -0.163 0.000 1.035 161 T CA -0.123 61.900 62.100 -0.127 0.000 0.941 161 T CB 0.262 68.731 68.868 -0.664 0.000 1.026 161 T HN -0.006 nan 8.240 nan 0.000 0.533 162 S N 1.856 117.564 115.700 0.013 0.000 2.423 162 S HA 0.653 5.138 4.470 0.025 0.000 0.317 162 S C -1.184 173.586 174.600 0.283 0.000 1.065 162 S CA -0.827 57.438 58.200 0.107 0.000 1.111 162 S CB -0.325 62.997 63.200 0.204 0.000 0.968 162 S HN 0.590 nan 8.310 nan 0.000 0.474 163 Y N 0.934 121.409 120.300 0.292 0.000 2.741 163 Y HA 0.726 5.293 4.550 0.027 0.000 0.339 163 Y C -0.785 175.253 175.900 0.230 0.000 1.226 163 Y CA -1.474 56.704 58.100 0.130 0.000 1.072 163 Y CB 0.305 38.808 38.460 0.072 0.000 1.331 163 Y HN 0.495 nan 8.280 nan 0.000 0.453 164 A N 0.963 123.995 122.820 0.353 0.000 2.282 164 A HA 0.826 5.161 4.320 0.025 0.000 0.319 164 A C -1.256 176.551 177.584 0.372 0.000 1.121 164 A CA -0.688 51.549 52.037 0.333 0.000 0.836 164 A CB 1.438 20.619 19.000 0.302 0.000 1.146 164 A HN 1.133 nan 8.150 nan 0.000 0.494 165 V N 2.093 122.000 119.914 -0.011 0.000 2.876 165 V HA 0.622 4.757 4.120 0.025 0.000 0.312 165 V C -2.489 173.220 176.094 -0.643 0.000 1.085 165 V CA -2.016 60.111 62.300 -0.288 0.000 0.945 165 V CB 2.775 34.591 31.823 -0.012 0.000 1.017 165 V HN 0.874 nan 8.190 nan 0.000 0.428 166 P HA 0.297 nan 4.420 nan 0.000 0.279 166 P C -1.086 176.112 177.300 -0.169 0.000 1.239 166 P CA -0.187 62.616 63.100 -0.494 0.000 0.789 166 P CB 1.001 32.518 31.700 -0.305 0.000 0.933 167 L N 2.650 123.845 121.223 -0.046 0.000 2.289 167 L HA 0.282 4.637 4.340 0.025 0.000 0.285 167 L C 1.048 177.919 176.870 0.003 0.000 1.049 167 L CA -0.778 54.058 54.840 -0.006 0.000 0.804 167 L CB 0.919 42.999 42.059 0.035 0.000 1.195 167 L HN 0.284 nan 8.230 nan 0.000 0.428 168 E N 1.643 121.824 120.200 -0.032 0.000 2.265 168 E HA 0.042 4.407 4.350 0.025 0.000 0.272 168 E C 0.373 176.934 176.600 -0.065 0.000 1.067 168 E CA 0.122 56.497 56.400 -0.041 0.000 0.900 168 E CB 1.065 30.737 29.700 -0.046 0.000 1.017 168 E HN 0.632 nan 8.360 nan 0.000 0.431 169 S N 1.876 117.554 115.700 -0.037 0.000 2.666 169 S HA 0.035 4.520 4.470 0.025 0.000 0.239 169 S C 0.627 175.232 174.600 0.007 0.000 1.031 169 S CA -0.218 57.964 58.200 -0.031 0.000 1.015 169 S CB -0.207 63.058 63.200 0.108 0.000 0.981 169 S HN 0.725 nan 8.310 nan 0.000 0.547 170 N N 2.700 121.353 118.700 -0.078 0.000 2.699 170 N HA -0.299 4.456 4.740 0.025 0.000 0.256 170 N C -0.493 175.029 175.510 0.019 0.000 0.993 170 N CA 0.763 53.757 53.050 -0.095 0.000 0.759 170 N CB -1.197 37.284 38.487 -0.010 0.000 0.906 170 N HN 0.664 nan 8.380 nan 0.000 0.541 171 H N -2.931 116.235 119.070 0.160 0.000 3.179 171 H HA -0.256 4.315 4.556 0.025 0.000 0.250 171 H C 1.128 176.615 175.328 0.265 0.000 1.142 171 H CA 1.201 57.355 56.048 0.176 0.000 1.165 171 H CB -1.838 27.992 29.762 0.113 0.000 1.253 171 H HN 0.499 nan 8.280 nan 0.000 0.325 172 F N 2.357 122.418 119.950 0.184 0.000 2.085 172 F HA -0.251 4.290 4.527 0.024 0.000 0.299 172 F C 2.070 178.046 175.800 0.293 0.000 1.096 172 F CA 2.591 60.720 58.000 0.216 0.000 1.227 172 F CB -0.241 38.852 39.000 0.155 0.000 0.983 172 F HN 0.220 nan 8.300 nan 0.000 0.482 173 E N 0.076 120.483 120.200 0.345 0.000 2.169 173 E HA -0.269 4.096 4.350 0.025 0.000 0.202 173 E C 1.757 178.373 176.600 0.026 0.000 1.016 173 E CA 1.799 58.251 56.400 0.087 0.000 0.817 173 E CB -0.625 29.117 29.700 0.070 0.000 0.736 173 E HN 0.445 nan 8.360 nan 0.000 0.462 174 D N 0.385 120.851 120.400 0.109 0.000 2.264 174 D HA -0.101 4.554 4.640 0.025 0.000 0.208 174 D C 0.849 177.166 176.300 0.028 0.000 0.966 174 D CA 0.870 54.911 54.000 0.069 0.000 0.864 174 D CB -0.160 40.701 40.800 0.101 0.000 0.933 174 D HN 0.199 nan 8.370 nan 0.000 0.499 175 D N -0.213 120.205 120.400 0.030 0.000 2.349 175 D HA 0.086 4.741 4.640 0.025 0.000 0.215 175 D C 0.610 176.849 176.300 -0.101 0.000 1.016 175 D CA 0.171 54.167 54.000 -0.007 0.000 0.870 175 D CB 0.904 41.747 40.800 0.073 0.000 0.917 175 D HN 0.220 nan 8.370 nan 0.000 0.524 176 L N 0.056 121.204 121.223 -0.125 0.000 2.333 176 L HA 0.736 5.091 4.340 0.025 0.000 0.269 176 L C -0.140 176.680 176.870 -0.084 0.000 1.010 176 L CA -0.910 53.839 54.840 -0.151 0.000 0.818 176 L CB 2.100 44.043 42.059 -0.192 0.000 1.306 176 L HN -0.220 nan 8.230 nan 0.000 0.430 177 A N 2.309 125.099 122.820 -0.049 0.000 2.569 177 A HA 0.899 5.234 4.320 0.025 0.000 0.290 177 A C -1.185 176.430 177.584 0.053 0.000 1.136 177 A CA -0.658 51.379 52.037 -0.001 0.000 0.710 177 A CB 2.335 21.334 19.000 -0.001 0.000 1.303 177 A HN 0.668 nan 8.150 nan 0.000 0.413 178 M N 0.912 120.575 119.600 0.104 0.000 2.395 178 M HA 0.494 4.989 4.480 0.025 0.000 0.307 178 M C -1.501 174.922 176.300 0.206 0.000 1.091 178 M CA -0.271 55.110 55.300 0.134 0.000 0.919 178 M CB 1.847 34.539 32.600 0.154 0.000 1.662 178 M HN 0.595 nan 8.290 nan 0.000 0.440 179 I N 2.391 123.041 120.570 0.132 0.000 2.377 179 I HA 0.394 4.579 4.170 0.025 0.000 0.293 179 I C -1.144 175.058 176.117 0.142 0.000 0.987 179 I CA -0.338 61.070 61.300 0.179 0.000 1.185 179 I CB 1.317 39.368 38.000 0.084 0.000 1.341 179 I HN 0.422 nan 8.210 nan 0.000 0.455 180 F N 5.402 125.382 119.950 0.049 0.000 2.436 180 F HA 0.456 4.998 4.527 0.025 0.000 0.340 180 F C -0.012 175.754 175.800 -0.057 0.000 1.113 180 F CA -0.818 57.182 58.000 0.000 0.000 1.022 180 F CB 1.549 40.553 39.000 0.006 0.000 1.128 180 F HN -0.033 nan 8.300 nan 0.000 0.466 181 V N 4.970 124.880 119.914 -0.007 0.000 2.328 181 V HA 0.292 4.427 4.120 0.025 0.000 0.278 181 V C -0.120 175.932 176.094 -0.070 0.000 1.021 181 V CA -0.866 61.362 62.300 -0.120 0.000 0.838 181 V CB 1.138 32.719 31.823 -0.403 0.000 0.999 181 V HN 0.475 nan 8.190 nan 0.000 0.447 182 V N 7.028 126.936 119.914 -0.010 0.000 2.555 182 V HA 0.358 4.492 4.120 0.025 0.000 0.286 182 V C 0.049 176.135 176.094 -0.014 0.000 1.044 182 V CA 0.157 62.456 62.300 -0.001 0.000 1.026 182 V CB 1.206 33.034 31.823 0.008 0.000 0.981 182 V HN 0.671 nan 8.190 nan 0.000 0.480 183 I N 4.285 124.842 120.570 -0.021 0.000 2.499 183 I HA 0.346 4.531 4.170 0.025 0.000 0.288 183 I C -0.342 175.755 176.117 -0.033 0.000 1.048 183 I CA -0.520 60.774 61.300 -0.011 0.000 1.062 183 I CB 2.013 40.000 38.000 -0.021 0.000 1.238 183 I HN 0.513 nan 8.210 nan 0.000 0.426 184 N N 7.008 125.680 118.700 -0.047 0.000 2.462 184 N HA 0.178 4.933 4.740 0.025 0.000 0.242 184 N C -0.733 174.608 175.510 -0.282 0.000 1.010 184 N CA -0.414 52.545 53.050 -0.151 0.000 0.939 184 N CB 0.724 39.133 38.487 -0.130 0.000 1.127 184 N HN 0.599 nan 8.380 nan 0.000 0.509 185 Q N 2.423 122.075 119.800 -0.248 0.000 2.221 185 Q HA 0.263 4.618 4.340 0.025 0.000 0.242 185 Q C -0.457 175.290 176.000 -0.421 0.000 0.940 185 Q CA -0.274 55.391 55.803 -0.230 0.000 0.896 185 Q CB 0.967 29.682 28.738 -0.039 0.000 1.226 185 Q HN 0.600 nan 8.270 nan 0.000 0.463 186 H N -0.335 118.762 119.070 0.045 0.000 2.586 186 H HA 0.288 4.859 4.556 0.025 0.000 0.273 186 H C -0.279 175.070 175.328 0.035 0.000 0.997 186 H CA -0.041 56.028 56.048 0.036 0.000 1.177 186 H CB 1.005 30.785 29.762 0.030 0.000 1.471 186 H HN 0.448 nan 8.280 nan 0.000 0.538 187 S N 0.688 116.443 115.700 0.091 0.000 2.616 187 S HA 0.183 4.668 4.470 0.025 0.000 0.277 187 S C 0.134 174.762 174.600 0.048 0.000 1.234 187 S CA -0.874 57.368 58.200 0.069 0.000 1.028 187 S CB 1.795 65.039 63.200 0.073 0.000 0.988 187 S HN 0.250 nan 8.310 nan 0.000 0.522 188 K N 2.103 122.528 120.400 0.042 0.000 2.249 188 K HA 0.123 4.458 4.320 0.025 0.000 0.280 188 K C 0.173 176.808 176.600 0.059 0.000 1.033 188 K CA -0.467 55.842 56.287 0.037 0.000 0.946 188 K CB 0.427 32.940 32.500 0.021 0.000 1.005 188 K HN 0.627 nan 8.250 nan 0.000 0.469 189 K N 1.326 121.778 120.400 0.086 0.000 2.219 189 K HA 0.098 4.433 4.320 0.025 0.000 0.258 189 K C -0.402 176.284 176.600 0.144 0.000 1.008 189 K CA -0.723 55.660 56.287 0.161 0.000 0.928 189 K CB 0.619 33.258 32.500 0.232 0.000 0.983 189 K HN 0.130 nan 8.250 nan 0.000 0.484 190 V N 3.483 123.498 119.914 0.168 0.000 2.485 190 V HA 0.057 4.191 4.120 0.025 0.000 0.287 190 V C -1.973 174.275 176.094 0.256 0.000 1.022 190 V CA -1.304 61.035 62.300 0.066 0.000 1.067 190 V CB 0.147 31.773 31.823 -0.329 0.000 0.967 190 V HN 0.789 nan 8.190 nan 0.000 0.479 191 P HA 0.093 nan 4.420 nan 0.000 0.268 191 P C 0.878 178.326 177.300 0.245 0.000 1.205 191 P CA 0.018 63.222 63.100 0.174 0.000 0.771 191 P CB 0.625 32.382 31.700 0.096 0.000 0.858 192 S N 3.510 119.342 115.700 0.220 0.000 2.368 192 S HA -0.228 4.257 4.470 0.025 0.000 0.225 192 S C 1.893 176.578 174.600 0.142 0.000 1.030 192 S CA 0.971 59.325 58.200 0.257 0.000 0.999 192 S CB -0.751 62.554 63.200 0.175 0.000 0.844 192 S HN 0.441 nan 8.310 nan 0.000 0.459 193 R N 0.295 120.852 120.500 0.096 0.000 2.083 193 R HA -0.170 4.185 4.340 0.025 0.000 0.237 193 R C 2.312 178.607 176.300 -0.007 0.000 1.137 193 R CA 1.671 57.791 56.100 0.033 0.000 0.951 193 R CB -0.748 29.592 30.300 0.067 0.000 0.851 193 R HN 0.551 nan 8.270 nan 0.000 0.434 194 Y N 0.396 120.657 120.300 -0.066 0.000 2.184 194 Y HA 0.095 4.662 4.550 0.029 0.000 0.290 194 Y C 2.141 177.943 175.900 -0.163 0.000 1.129 194 Y CA 1.740 59.774 58.100 -0.111 0.000 1.144 194 Y CB -0.832 37.563 38.460 -0.108 0.000 0.995 194 Y HN 0.158 nan 8.280 nan 0.000 0.513 195 G N 1.274 109.965 108.800 -0.181 0.000 2.476 195 G HA2 -0.360 3.615 3.960 0.025 0.000 0.218 195 G HA3 -0.360 3.615 3.960 0.025 0.000 0.218 195 G C 1.702 176.499 174.900 -0.172 0.000 1.164 195 G CA 1.622 46.592 45.100 -0.216 0.000 0.768 195 G HN 0.616 nan 8.290 nan 0.000 0.560 196 M N -0.096 119.200 119.600 -0.507 0.000 2.319 196 M HA 0.186 4.680 4.480 0.025 0.000 0.265 196 M C 2.376 178.166 176.300 -0.851 0.000 1.068 196 M CA 2.116 56.629 55.300 -1.311 0.000 1.118 196 M CB -0.115 31.403 32.600 -1.803 0.000 1.395 196 M HN 0.131 nan 8.290 nan 0.000 0.435 197 S N 1.042 116.410 115.700 -0.554 0.000 2.357 197 S HA -0.087 4.398 4.470 0.025 0.000 0.221 197 S C 1.856 176.192 174.600 -0.441 0.000 1.031 197 S CA 1.181 59.121 58.200 -0.434 0.000 0.982 197 S CB -0.443 62.579 63.200 -0.295 0.000 0.853 197 S HN 0.587 nan 8.310 nan 0.000 0.458 198 L N 1.750 122.659 121.223 -0.522 0.000 1.990 198 L HA -0.121 4.234 4.340 0.025 0.000 0.213 198 L C 2.456 179.163 176.870 -0.271 0.000 1.072 198 L CA 2.637 57.222 54.840 -0.425 0.000 0.755 198 L CB -1.431 40.291 42.059 -0.562 0.000 0.889 198 L HN 0.323 nan 8.230 nan 0.000 0.432 199 T N -0.322 114.094 114.554 -0.230 0.000 2.674 199 T HA -0.211 4.154 4.350 0.025 0.000 0.265 199 T C 2.035 176.389 174.700 -0.577 0.000 1.039 199 T CA 1.432 63.389 62.100 -0.239 0.000 1.150 199 T CB -0.357 68.470 68.868 -0.069 0.000 0.864 199 T HN 0.288 nan 8.240 nan 0.000 0.427 200 R N 1.279 121.234 120.500 -0.909 0.000 2.117 200 R HA -0.114 4.241 4.340 0.025 0.000 0.243 200 R C 1.647 177.537 176.300 -0.683 0.000 1.143 200 R CA 1.465 56.789 56.100 -1.293 0.000 0.968 200 R CB -0.401 29.394 30.300 -0.842 0.000 0.863 200 R HN 0.371 nan 8.270 nan 0.000 0.444 201 N N -1.237 117.217 118.700 -0.410 0.000 2.373 201 N HA -0.025 4.730 4.740 0.025 0.000 0.181 201 N C 0.775 176.194 175.510 -0.152 0.000 1.082 201 N CA 0.830 53.745 53.050 -0.225 0.000 0.885 201 N CB 0.718 39.094 38.487 -0.186 0.000 0.977 201 N HN 0.181 nan 8.380 nan 0.000 0.462 202 T N -1.232 113.222 114.554 -0.168 0.000 3.048 202 T HA 0.072 4.437 4.350 0.025 0.000 0.254 202 T C 0.385 175.031 174.700 -0.089 0.000 0.942 202 T CA -0.201 61.834 62.100 -0.109 0.000 0.931 202 T CB 0.199 68.999 68.868 -0.115 0.000 1.220 202 T HN -0.027 nan 8.240 nan 0.000 0.503 203 S N 1.677 117.323 115.700 -0.091 0.000 2.525 203 S HA 0.108 4.593 4.470 0.025 0.000 0.285 203 S C 1.294 175.864 174.600 -0.050 0.000 1.283 203 S CA -0.173 57.987 58.200 -0.067 0.000 1.072 203 S CB 0.403 63.623 63.200 0.034 0.000 0.867 203 S HN 0.319 nan 8.310 nan 0.000 0.492 204 R N 3.363 123.724 120.500 -0.232 0.000 2.249 204 R HA -0.080 4.275 4.340 0.025 0.000 0.230 204 R C 0.814 177.104 176.300 -0.016 0.000 1.121 204 R CA 1.786 57.745 56.100 -0.235 0.000 0.997 204 R CB -0.148 29.899 30.300 -0.421 0.000 0.867 204 R HN 0.770 nan 8.270 nan 0.000 0.465 205 F N -3.013 117.027 119.950 0.151 0.000 2.682 205 F HA 0.109 4.650 4.527 0.024 0.000 0.308 205 F C 1.268 177.253 175.800 0.308 0.000 1.093 205 F CA -0.786 57.329 58.000 0.192 0.000 1.244 205 F CB 0.237 39.334 39.000 0.161 0.000 1.052 205 F HN -0.051 nan 8.300 nan 0.000 0.573 206 Y N 1.895 122.373 120.300 0.296 0.000 2.333 206 Y HA -0.277 4.277 4.550 0.007 0.000 0.290 206 Y C 2.549 178.648 175.900 0.331 0.000 1.144 206 Y CA 1.648 59.919 58.100 0.286 0.000 1.228 206 Y CB -0.285 38.264 38.460 0.147 0.000 0.985 206 Y HN 0.061 nan 8.280 nan 0.000 0.542 207 Q N -0.838 119.124 119.800 0.270 0.000 2.084 207 Q HA -0.254 4.101 4.340 0.025 0.000 0.202 207 Q C 2.029 178.155 176.000 0.211 0.000 0.978 207 Q CA 2.067 57.979 55.803 0.182 0.000 0.844 207 Q CB -1.009 27.839 28.738 0.184 0.000 0.898 207 Q HN 0.601 nan 8.270 nan 0.000 0.426 208 Y N 0.021 120.419 120.300 0.163 0.000 2.069 208 Y HA -0.326 4.237 4.550 0.021 0.000 0.278 208 Y C 2.015 178.035 175.900 0.199 0.000 1.175 208 Y CA 2.141 60.353 58.100 0.187 0.000 1.134 208 Y CB -0.930 37.635 38.460 0.174 0.000 0.965 208 Y HN 0.427 nan 8.280 nan 0.000 0.498 209 W N 0.696 121.964 121.300 -0.053 0.000 2.301 209 W HA -0.334 4.334 4.660 0.013 0.000 0.325 209 W C 2.020 178.420 176.519 -0.198 0.000 1.250 209 W CA 2.474 59.703 57.345 -0.194 0.000 1.261 209 W CB -0.766 28.529 29.460 -0.276 0.000 1.157 209 W HN 0.196 nan 8.180 nan 0.000 0.473 210 L N 0.554 121.628 121.223 -0.248 0.000 2.083 210 L HA -0.251 4.104 4.340 0.025 0.000 0.209 210 L C 2.150 178.885 176.870 -0.225 0.000 1.083 210 L CA 1.713 56.393 54.840 -0.267 0.000 0.752 210 L CB -1.186 40.795 42.059 -0.131 0.000 0.899 210 L HN -0.126 nan 8.230 nan 0.000 0.433 211 D N -0.763 119.553 120.400 -0.140 0.000 2.221 211 D HA -0.184 4.471 4.640 0.025 0.000 0.204 211 D C 1.778 177.845 176.300 -0.388 0.000 0.982 211 D CA 1.452 55.340 54.000 -0.186 0.000 0.857 211 D CB -0.126 40.631 40.800 -0.072 0.000 0.934 211 D HN 0.451 nan 8.370 nan 0.000 0.475 212 H N -1.458 117.402 119.070 -0.349 0.000 2.622 212 H HA 0.234 4.804 4.556 0.024 0.000 0.269 212 H C 1.495 176.562 175.328 -0.436 0.000 0.977 212 H CA -0.231 55.591 56.048 -0.378 0.000 1.179 212 H CB 0.529 30.018 29.762 -0.455 0.000 1.458 212 H HN -0.020 nan 8.280 nan 0.000 0.531 213 I N 0.731 121.023 120.570 -0.463 0.000 2.353 213 I HA -0.188 3.996 4.170 0.025 0.000 0.248 213 I C 1.372 177.298 176.117 -0.318 0.000 1.119 213 I CA 1.397 62.362 61.300 -0.559 0.000 1.417 213 I CB -0.056 37.460 38.000 -0.807 0.000 1.078 213 I HN 0.179 nan 8.210 nan 0.000 0.421 214 D N 0.461 120.712 120.400 -0.248 0.000 2.097 214 D HA -0.207 4.448 4.640 0.025 0.000 0.195 214 D C 2.027 178.237 176.300 -0.149 0.000 0.989 214 D CA 1.395 55.292 54.000 -0.173 0.000 0.827 214 D CB -0.254 40.459 40.800 -0.146 0.000 0.966 214 D HN 0.482 nan 8.370 nan 0.000 0.456 215 E N 0.527 120.633 120.200 -0.158 0.000 2.097 215 E HA -0.192 4.173 4.350 0.025 0.000 0.196 215 E C 1.618 178.147 176.600 -0.119 0.000 1.000 215 E CA 1.155 57.478 56.400 -0.128 0.000 0.804 215 E CB 0.039 29.663 29.700 -0.127 0.000 0.740 215 E HN 0.200 nan 8.360 nan 0.000 0.454 216 D N 0.250 120.563 120.400 -0.145 0.000 2.144 216 D HA -0.111 4.544 4.640 0.025 0.000 0.200 216 D C 1.947 178.183 176.300 -0.107 0.000 0.978 216 D CA 0.747 54.667 54.000 -0.134 0.000 0.833 216 D CB -0.100 40.587 40.800 -0.187 0.000 0.961 216 D HN 0.117 nan 8.370 nan 0.000 0.470 217 L N 0.271 121.427 121.223 -0.112 0.000 2.056 217 L HA -0.101 4.253 4.340 0.025 0.000 0.207 217 L C 2.419 179.246 176.870 -0.071 0.000 1.078 217 L CA 1.197 55.992 54.840 -0.075 0.000 0.749 217 L CB -0.361 41.653 42.059 -0.075 0.000 0.901 217 L HN -0.016 nan 8.230 nan 0.000 0.433 218 A N -0.319 122.451 122.820 -0.082 0.000 1.929 218 A HA -0.206 4.129 4.320 0.025 0.000 0.216 218 A C 2.195 179.733 177.584 -0.077 0.000 1.176 218 A CA 1.626 53.617 52.037 -0.076 0.000 0.628 218 A CB -0.357 18.597 19.000 -0.077 0.000 0.816 218 A HN 0.379 nan 8.150 nan 0.000 0.444 219 E N 0.435 120.586 120.200 -0.082 0.000 2.047 219 E HA -0.036 4.328 4.350 0.025 0.000 0.191 219 E C 2.036 178.584 176.600 -0.087 0.000 0.987 219 E CA 1.617 57.966 56.400 -0.084 0.000 0.799 219 E CB -0.484 29.164 29.700 -0.085 0.000 0.752 219 E HN 0.425 nan 8.360 nan 0.000 0.449 220 A N 0.916 123.690 122.820 -0.077 0.000 1.865 220 A HA -0.256 4.079 4.320 0.025 0.000 0.217 220 A C 2.132 179.669 177.584 -0.079 0.000 1.191 220 A CA 2.135 54.134 52.037 -0.063 0.000 0.623 220 A CB -0.612 18.373 19.000 -0.025 0.000 0.826 220 A HN 0.246 nan 8.150 nan 0.000 0.444 221 K N -0.384 119.970 120.400 -0.076 0.000 2.074 221 K HA -0.136 4.199 4.320 0.025 0.000 0.209 221 K C 2.299 178.826 176.600 -0.121 0.000 1.048 221 K CA 1.309 57.538 56.287 -0.097 0.000 0.926 221 K CB -0.374 32.081 32.500 -0.075 0.000 0.713 221 K HN 0.474 nan 8.250 nan 0.000 0.444 222 A N 1.318 124.074 122.820 -0.107 0.000 1.877 222 A HA -0.144 4.191 4.320 0.025 0.000 0.216 222 A C 2.367 179.868 177.584 -0.139 0.000 1.186 222 A CA 1.965 53.935 52.037 -0.112 0.000 0.620 222 A CB -0.799 18.145 19.000 -0.093 0.000 0.822 222 A HN 0.354 nan 8.150 nan 0.000 0.443 223 A N -0.228 122.510 122.820 -0.137 0.000 1.930 223 A HA -0.033 4.302 4.320 0.025 0.000 0.217 223 A C 2.103 179.546 177.584 -0.234 0.000 1.175 223 A CA 1.397 53.340 52.037 -0.157 0.000 0.627 223 A CB -0.611 18.320 19.000 -0.115 0.000 0.815 223 A HN 0.499 nan 8.150 nan 0.000 0.443 224 I N -0.285 120.159 120.570 -0.211 0.000 2.127 224 I HA -0.333 3.852 4.170 0.025 0.000 0.241 224 I C 2.729 178.624 176.117 -0.370 0.000 1.075 224 I CA 1.523 62.636 61.300 -0.312 0.000 1.334 224 I CB -0.433 37.288 38.000 -0.465 0.000 1.040 224 I HN 0.361 nan 8.210 nan 0.000 0.405 225 Q N -0.008 119.636 119.800 -0.260 0.000 2.135 225 Q HA -0.278 4.077 4.340 0.025 0.000 0.204 225 Q C 1.459 177.321 176.000 -0.230 0.000 0.981 225 Q CA 1.727 57.406 55.803 -0.206 0.000 0.856 225 Q CB -0.502 28.149 28.738 -0.144 0.000 0.902 225 Q HN 0.500 nan 8.270 nan 0.000 0.425 226 D N 0.042 120.288 120.400 -0.258 0.000 2.340 226 D HA 0.014 4.669 4.640 0.025 0.000 0.220 226 D C -0.381 175.696 176.300 -0.371 0.000 1.039 226 D CA 0.030 53.882 54.000 -0.246 0.000 0.866 226 D CB 0.135 40.828 40.800 -0.179 0.000 0.913 226 D HN 0.057 nan 8.370 nan 0.000 0.523 227 K N 0.804 120.787 120.400 -0.696 0.000 3.148 227 K HA -0.205 4.130 4.320 0.025 0.000 0.267 227 K C -0.744 175.432 176.600 -0.706 0.000 0.996 227 K CA 0.562 56.092 56.287 -1.261 0.000 0.737 227 K CB -1.269 30.827 32.500 -0.673 0.000 1.308 227 K HN 0.236 nan 8.250 nan 0.000 0.470 228 D N 0.182 120.308 120.400 -0.457 0.000 2.454 228 D HA 0.138 4.793 4.640 0.025 0.000 0.225 228 D C 0.340 176.716 176.300 0.128 0.000 1.081 228 D CA -0.584 53.361 54.000 -0.092 0.000 0.864 228 D CB 0.445 41.178 40.800 -0.112 0.000 1.040 228 D HN 0.077 nan 8.370 nan 0.000 0.517 229 F N 4.289 124.355 119.950 0.195 0.000 2.163 229 F HA -0.003 4.539 4.527 0.026 0.000 0.297 229 F C 1.863 177.699 175.800 0.061 0.000 1.094 229 F CA 1.279 59.458 58.000 0.298 0.000 1.290 229 F CB 0.284 39.472 39.000 0.312 0.000 1.017 229 F HN 0.271 nan 8.300 nan 0.000 0.483 230 K N -0.159 120.225 120.400 -0.026 0.000 2.148 230 K HA -0.152 4.183 4.320 0.025 0.000 0.204 230 K C 2.306 178.687 176.600 -0.364 0.000 1.050 230 K CA 1.143 57.328 56.287 -0.171 0.000 0.942 230 K CB -0.239 32.328 32.500 0.112 0.000 0.724 230 K HN 0.262 nan 8.250 nan 0.000 0.446 231 R N 1.148 121.519 120.500 -0.216 0.000 2.073 231 R HA -0.089 4.266 4.340 0.025 0.000 0.229 231 R C 2.355 178.497 176.300 -0.265 0.000 1.120 231 R CA 0.751 56.732 56.100 -0.198 0.000 0.967 231 R CB -0.201 30.029 30.300 -0.117 0.000 0.862 231 R HN 0.065 nan 8.270 nan 0.000 0.436 232 L N 0.677 121.747 121.223 -0.256 0.000 1.989 232 L HA -0.030 4.325 4.340 0.025 0.000 0.211 232 L C 2.187 178.777 176.870 -0.467 0.000 1.071 232 L CA 2.459 57.154 54.840 -0.241 0.000 0.749 232 L CB -1.095 40.930 42.059 -0.057 0.000 0.890 232 L HN 0.301 nan 8.230 nan 0.000 0.431 233 G N -1.357 106.887 108.800 -0.928 0.000 2.440 233 G HA2 -0.273 3.702 3.960 0.025 0.000 0.218 233 G HA3 -0.273 3.702 3.960 0.025 0.000 0.218 233 G C 1.475 175.696 174.900 -1.131 0.000 1.154 233 G CA 0.863 45.068 45.100 -1.492 0.000 0.767 233 G HN 0.541 nan 8.290 nan 0.000 0.552 234 E N -0.140 119.527 120.200 -0.888 0.000 2.077 234 E HA -0.106 4.259 4.350 0.025 0.000 0.193 234 E C 2.815 179.278 176.600 -0.228 0.000 0.989 234 E CA 1.326 57.505 56.400 -0.369 0.000 0.800 234 E CB -0.078 29.498 29.700 -0.207 0.000 0.746 234 E HN 0.402 nan 8.360 nan 0.000 0.452 235 V N 1.371 121.150 119.914 -0.225 0.000 2.358 235 V HA -0.223 3.912 4.120 0.025 0.000 0.246 235 V C 2.471 178.497 176.094 -0.114 0.000 1.047 235 V CA 1.538 63.754 62.300 -0.142 0.000 1.035 235 V CB -0.881 30.871 31.823 -0.118 0.000 0.658 235 V HN 0.314 nan 8.190 nan 0.000 0.452 236 I N 0.209 120.697 120.570 -0.135 0.000 2.394 236 I HA -0.134 4.051 4.170 0.025 0.000 0.251 236 I C 2.232 178.310 176.117 -0.066 0.000 1.136 236 I CA 1.868 63.127 61.300 -0.069 0.000 1.425 236 I CB -0.702 37.270 38.000 -0.047 0.000 1.079 236 I HN 0.389 nan 8.210 nan 0.000 0.425 237 E N 1.042 121.162 120.200 -0.133 0.000 2.033 237 E HA -0.262 4.103 4.350 0.025 0.000 0.189 237 E C 2.235 178.760 176.600 -0.125 0.000 0.979 237 E CA 1.070 57.349 56.400 -0.203 0.000 0.802 237 E CB -0.195 29.323 29.700 -0.303 0.000 0.763 237 E HN 0.703 nan 8.360 nan 0.000 0.449 238 E N 0.613 120.762 120.200 -0.084 0.000 2.077 238 E HA -0.250 4.115 4.350 0.025 0.000 0.193 238 E C 2.109 178.713 176.600 0.008 0.000 0.989 238 E CA 1.146 57.525 56.400 -0.035 0.000 0.800 238 E CB -0.165 29.503 29.700 -0.054 0.000 0.746 238 E HN 0.236 nan 8.360 nan 0.000 0.452 239 N N -0.115 118.591 118.700 0.010 0.000 2.094 239 N HA -0.165 4.590 4.740 0.025 0.000 0.191 239 N C 1.937 177.600 175.510 0.254 0.000 1.023 239 N CA 1.615 54.727 53.050 0.103 0.000 0.857 239 N CB -0.280 38.252 38.487 0.075 0.000 1.013 239 N HN 0.251 nan 8.380 nan 0.000 0.426 240 G N 1.236 110.132 108.800 0.159 0.000 2.394 240 G HA2 -0.103 3.872 3.960 0.025 0.000 0.215 240 G HA3 -0.103 3.872 3.960 0.025 0.000 0.215 240 G C 1.833 176.861 174.900 0.212 0.000 1.165 240 G CA 0.204 45.404 45.100 0.165 0.000 0.784 240 G HN 0.251 nan 8.290 nan 0.000 0.535 241 L N -0.263 121.066 121.223 0.177 0.000 2.083 241 L HA -0.008 4.347 4.340 0.025 0.000 0.209 241 L C 2.913 179.891 176.870 0.181 0.000 1.083 241 L CA 1.055 56.006 54.840 0.185 0.000 0.752 241 L CB -0.289 41.867 42.059 0.162 0.000 0.899 241 L HN 0.159 nan 8.230 nan 0.000 0.433 242 R N -0.118 120.492 120.500 0.182 0.000 2.092 242 R HA -0.155 4.200 4.340 0.025 0.000 0.231 242 R C 2.387 178.820 176.300 0.221 0.000 1.119 242 R CA 1.112 57.348 56.100 0.225 0.000 0.970 242 R CB -0.124 30.282 30.300 0.177 0.000 0.864 242 R HN 0.294 nan 8.270 nan 0.000 0.440 243 M N -0.084 119.550 119.600 0.057 0.000 2.073 243 M HA -0.236 4.259 4.480 0.025 0.000 0.258 243 M C 1.568 177.562 176.300 -0.510 0.000 1.070 243 M CA 2.005 56.969 55.300 -0.561 0.000 1.103 243 M CB -0.245 31.866 32.600 -0.816 0.000 1.321 243 M HN 0.295 nan 8.290 nan 0.000 0.405 244 H N -0.389 118.547 119.070 -0.223 0.000 2.423 244 H HA 0.034 4.606 4.556 0.027 0.000 0.297 244 H C 2.031 177.338 175.328 -0.036 0.000 1.075 244 H CA 1.559 57.519 56.048 -0.147 0.000 1.342 244 H CB -0.291 29.415 29.762 -0.093 0.000 1.395 244 H HN 0.540 nan 8.280 nan 0.000 0.530 245 A N 0.419 123.326 122.820 0.145 0.000 1.940 245 A HA -0.235 4.100 4.320 0.025 0.000 0.219 245 A C 2.514 180.257 177.584 0.265 0.000 1.176 245 A CA 2.087 54.233 52.037 0.181 0.000 0.631 245 A CB -1.153 17.958 19.000 0.187 0.000 0.814 245 A HN 0.617 nan 8.150 nan 0.000 0.446 246 T N -1.218 113.485 114.554 0.248 0.000 2.759 246 T HA -0.189 4.176 4.350 0.025 0.000 0.269 246 T C 1.533 176.329 174.700 0.159 0.000 1.042 246 T CA 1.555 63.852 62.100 0.328 0.000 1.140 246 T CB -0.685 68.416 68.868 0.388 0.000 0.864 246 T HN 0.459 nan 8.240 nan 0.000 0.455 247 N N 1.342 120.012 118.700 -0.050 0.000 2.381 247 N HA 0.017 4.772 4.740 0.025 0.000 0.182 247 N C 1.605 176.886 175.510 -0.382 0.000 1.025 247 N CA 0.450 53.222 53.050 -0.464 0.000 0.888 247 N CB -0.521 37.308 38.487 -1.096 0.000 0.965 247 N HN 0.274 nan 8.380 nan 0.000 0.438 248 L N 0.735 121.907 121.223 -0.086 0.000 2.275 248 L HA 0.073 4.428 4.340 0.025 0.000 0.215 248 L C 1.820 178.677 176.870 -0.021 0.000 1.119 248 L CA 1.148 56.014 54.840 0.043 0.000 0.790 248 L CB -0.953 41.243 42.059 0.229 0.000 0.919 248 L HN 0.109 nan 8.230 nan 0.000 0.443 249 G N -2.085 106.589 108.800 -0.210 0.000 2.986 249 G HA2 0.022 3.997 3.960 0.025 0.000 0.213 249 G HA3 0.022 3.997 3.960 0.025 0.000 0.213 249 G C 0.768 175.459 174.900 -0.350 0.000 1.156 249 G CA 0.096 44.758 45.100 -0.729 0.000 0.763 249 G HN 0.348 nan 8.290 nan 0.000 0.547 250 S N 0.297 115.895 115.700 -0.170 0.000 2.596 250 S HA 0.375 4.860 4.470 0.025 0.000 0.260 250 S C 0.664 175.239 174.600 -0.042 0.000 1.336 250 S CA 0.262 58.419 58.200 -0.071 0.000 0.993 250 S CB 0.963 64.193 63.200 0.050 0.000 0.923 250 S HN 0.419 nan 8.310 nan 0.000 0.567 251 T N 0.862 115.403 114.554 -0.023 0.000 3.042 251 T HA 0.530 4.895 4.350 0.025 0.000 0.356 251 T C -2.540 172.174 174.700 0.023 0.000 1.233 251 T CA -1.618 60.475 62.100 -0.011 0.000 1.038 251 T CB 0.489 69.339 68.868 -0.030 0.000 1.089 251 T HN 0.299 nan 8.240 nan 0.000 0.531 252 P HA 0.529 nan 4.420 nan 0.000 0.278 252 P C -2.953 174.422 177.300 0.124 0.000 1.258 252 P CA -2.176 60.962 63.100 0.064 0.000 0.811 252 P CB 0.021 31.760 31.700 0.065 0.000 1.063 253 P HA 0.244 nan 4.420 nan 0.000 0.272 253 P C -0.771 176.645 177.300 0.194 0.000 1.223 253 P CA 0.207 63.351 63.100 0.075 0.000 0.784 253 P CB 0.146 31.857 31.700 0.019 0.000 0.923 254 F N -1.984 117.955 119.950 -0.019 0.000 2.715 254 F HA 0.841 5.381 4.527 0.021 0.000 0.318 254 F C -0.924 174.843 175.800 -0.055 0.000 1.141 254 F CA -0.929 57.044 58.000 -0.046 0.000 0.950 254 F CB 1.355 40.301 39.000 -0.090 0.000 1.374 254 F HN 0.213 nan 8.300 nan 0.000 0.477 255 T N -0.324 114.253 114.554 0.039 0.000 2.909 255 T HA 0.409 4.774 4.350 0.025 0.000 0.299 255 T C -0.851 173.881 174.700 0.054 0.000 1.073 255 T CA -0.200 61.886 62.100 -0.023 0.000 0.999 255 T CB 1.038 69.948 68.868 0.070 0.000 1.098 255 T HN 0.632 nan 8.240 nan 0.000 0.477 256 Y N 2.047 122.483 120.300 0.227 0.000 2.510 256 Y HA 0.403 4.967 4.550 0.023 0.000 0.273 256 Y C 0.668 176.605 175.900 0.062 0.000 1.119 256 Y CA -0.073 58.145 58.100 0.196 0.000 1.286 256 Y CB 0.354 38.965 38.460 0.250 0.000 1.061 256 Y HN 0.309 nan 8.280 nan 0.000 0.542 257 L N 0.263 121.565 121.223 0.132 0.000 2.357 257 L HA 0.385 4.740 4.340 0.025 0.000 0.273 257 L C 0.227 177.150 176.870 0.089 0.000 1.080 257 L CA -1.115 53.705 54.840 -0.033 0.000 0.803 257 L CB 0.996 42.908 42.059 -0.244 0.000 1.174 257 L HN -0.093 nan 8.230 nan 0.000 0.443 258 V N 0.663 120.617 119.914 0.067 0.000 3.158 258 V HA 0.506 4.641 4.120 0.025 0.000 0.315 258 V C 0.789 177.028 176.094 0.243 0.000 1.148 258 V CA -0.723 61.669 62.300 0.154 0.000 1.042 258 V CB 1.406 33.292 31.823 0.106 0.000 1.101 258 V HN 0.660 nan 8.190 nan 0.000 0.448 259 Q N 0.453 120.392 119.800 0.232 0.000 2.112 259 Q HA -0.228 4.127 4.340 0.025 0.000 0.206 259 Q C 1.912 178.047 176.000 0.225 0.000 0.987 259 Q CA 2.711 58.659 55.803 0.242 0.000 0.858 259 Q CB -0.489 28.319 28.738 0.116 0.000 0.905 259 Q HN 0.933 nan 8.270 nan 0.000 0.420 260 E N -1.039 119.258 120.200 0.163 0.000 2.153 260 E HA -0.142 4.223 4.350 0.025 0.000 0.194 260 E C 1.799 178.469 176.600 0.116 0.000 0.988 260 E CA 1.010 57.518 56.400 0.180 0.000 0.811 260 E CB 0.035 29.846 29.700 0.185 0.000 0.746 260 E HN 0.405 nan 8.360 nan 0.000 0.466 261 S N 0.007 115.699 115.700 -0.013 0.000 2.359 261 S HA -0.184 4.301 4.470 0.025 0.000 0.224 261 S C 1.639 176.065 174.600 -0.291 0.000 1.035 261 S CA 1.220 59.288 58.200 -0.221 0.000 1.018 261 S CB -0.429 62.552 63.200 -0.366 0.000 0.876 261 S HN 0.374 nan 8.310 nan 0.000 0.448 262 Y N 2.229 122.463 120.300 -0.108 0.000 2.224 262 Y HA -0.118 4.447 4.550 0.024 0.000 0.289 262 Y C 2.348 178.200 175.900 -0.080 0.000 1.146 262 Y CA 1.016 59.040 58.100 -0.126 0.000 1.182 262 Y CB -0.558 37.858 38.460 -0.075 0.000 0.983 262 Y HN 0.192 nan 8.280 nan 0.000 0.524 263 D N -0.433 120.070 120.400 0.172 0.000 2.123 263 D HA -0.169 4.486 4.640 0.025 0.000 0.196 263 D C 2.352 178.802 176.300 0.250 0.000 0.992 263 D CA 1.478 55.595 54.000 0.195 0.000 0.833 263 D CB -0.646 40.292 40.800 0.231 0.000 0.954 263 D HN 0.177 nan 8.370 nan 0.000 0.455 264 V N 1.105 121.121 119.914 0.171 0.000 2.343 264 V HA -0.260 3.875 4.120 0.025 0.000 0.247 264 V C 2.524 178.543 176.094 -0.125 0.000 1.051 264 V CA 1.464 63.733 62.300 -0.051 0.000 1.036 264 V CB -0.479 31.129 31.823 -0.358 0.000 0.654 264 V HN 0.206 nan 8.190 nan 0.000 0.451 265 M N 0.002 119.404 119.600 -0.330 0.000 2.159 265 M HA -0.148 4.346 4.480 0.025 0.000 0.263 265 M C 2.371 178.642 176.300 -0.049 0.000 1.063 265 M CA 2.079 57.050 55.300 -0.549 0.000 1.110 265 M CB -0.622 31.403 32.600 -0.958 0.000 1.374 265 M HN 0.393 nan 8.290 nan 0.000 0.411 266 A N 0.554 123.387 122.820 0.022 0.000 1.902 266 A HA -0.104 4.231 4.320 0.025 0.000 0.217 266 A C 2.153 179.837 177.584 0.166 0.000 1.181 266 A CA 1.275 53.371 52.037 0.099 0.000 0.623 266 A CB -0.859 18.184 19.000 0.071 0.000 0.818 266 A HN 0.442 nan 8.150 nan 0.000 0.443 267 L N -0.195 121.121 121.223 0.154 0.000 2.046 267 L HA -0.160 4.194 4.340 0.025 0.000 0.208 267 L C 2.737 179.703 176.870 0.160 0.000 1.077 267 L CA 1.684 56.626 54.840 0.169 0.000 0.747 267 L CB -0.500 41.690 42.059 0.217 0.000 0.896 267 L HN 0.465 nan 8.230 nan 0.000 0.432 268 V N -1.898 118.113 119.914 0.162 0.000 2.515 268 V HA -0.320 3.815 4.120 0.025 0.000 0.250 268 V C 2.332 178.519 176.094 0.155 0.000 1.058 268 V CA 2.090 64.490 62.300 0.167 0.000 1.064 268 V CB -0.666 31.285 31.823 0.213 0.000 0.675 268 V HN 0.547 nan 8.190 nan 0.000 0.461 269 H N 0.779 119.925 119.070 0.127 0.000 2.319 269 H HA -0.165 4.406 4.556 0.025 0.000 0.299 269 H C 2.235 177.603 175.328 0.067 0.000 1.092 269 H CA 2.658 58.762 56.048 0.094 0.000 1.302 269 H CB -0.157 29.674 29.762 0.115 0.000 1.373 269 H HN 0.618 nan 8.280 nan 0.000 0.497 270 E N -0.822 119.472 120.200 0.155 0.000 2.077 270 E HA -0.161 4.204 4.350 0.025 0.000 0.193 270 E C 2.527 179.166 176.600 0.064 0.000 0.989 270 E CA 1.156 57.613 56.400 0.095 0.000 0.800 270 E CB -0.135 29.647 29.700 0.138 0.000 0.746 270 E HN 0.480 nan 8.360 nan 0.000 0.452 271 C N 0.460 119.821 119.300 0.102 0.000 2.413 271 C HA -0.118 4.357 4.460 0.025 0.000 0.276 271 C C 2.553 177.602 174.990 0.099 0.000 1.236 271 C CA 0.601 59.717 59.018 0.165 0.000 1.735 271 C CB -0.839 26.995 27.740 0.158 0.000 2.031 271 C HN 0.399 nan 8.230 nan 0.000 0.474 272 R N 0.578 121.065 120.500 -0.021 0.000 2.083 272 R HA -0.122 4.233 4.340 0.025 0.000 0.237 272 R C 2.227 178.456 176.300 -0.119 0.000 1.137 272 R CA 1.266 57.309 56.100 -0.095 0.000 0.951 272 R CB -0.317 29.869 30.300 -0.190 0.000 0.851 272 R HN 0.623 nan 8.270 nan 0.000 0.434 273 E N 0.304 120.410 120.200 -0.156 0.000 2.110 273 E HA -0.162 4.203 4.350 0.025 0.000 0.193 273 E C 1.684 178.226 176.600 -0.098 0.000 0.988 273 E CA 1.271 57.592 56.400 -0.132 0.000 0.804 273 E CB -0.103 29.525 29.700 -0.120 0.000 0.745 273 E HN 0.325 nan 8.360 nan 0.000 0.458 274 A N 0.088 122.857 122.820 -0.084 0.000 2.235 274 A HA 0.252 4.586 4.320 0.025 0.000 0.208 274 A C 1.602 178.960 177.584 -0.376 0.000 1.172 274 A CA 1.043 53.001 52.037 -0.131 0.000 0.786 274 A CB -0.199 18.809 19.000 0.014 0.000 0.804 274 A HN 0.305 nan 8.150 nan 0.000 0.479 275 G N -2.516 106.084 108.800 -0.333 0.000 2.144 275 G HA2 -0.225 3.750 3.960 0.025 0.000 0.218 275 G HA3 -0.225 3.750 3.960 0.025 0.000 0.218 275 G C -0.313 174.299 174.900 -0.479 0.000 0.988 275 G CA 0.122 44.977 45.100 -0.409 0.000 0.659 275 G HN 0.427 nan 8.290 nan 0.000 0.522 276 Y N 0.346 120.649 120.300 0.005 0.000 2.712 276 Y HA 0.490 5.054 4.550 0.024 0.000 0.328 276 Y C -2.284 173.627 175.900 0.019 0.000 0.995 276 Y CA -3.182 54.927 58.100 0.015 0.000 1.283 276 Y CB 1.506 39.971 38.460 0.010 0.000 1.092 276 Y HN -0.038 nan 8.280 nan 0.000 0.519 277 P HA 0.129 nan 4.420 nan 0.000 0.266 277 P C -0.703 176.774 177.300 0.296 0.000 1.215 277 P CA 0.160 63.403 63.100 0.238 0.000 0.763 277 P CB 0.315 32.303 31.700 0.480 0.000 0.806 278 C N 2.658 121.934 119.300 -0.040 0.000 3.239 278 C HA 0.718 5.193 4.460 0.025 0.000 0.317 278 C C -1.671 173.053 174.990 -0.442 0.000 1.310 278 C CA -1.120 57.942 59.018 0.074 0.000 1.371 278 C CB 0.617 28.413 27.740 0.094 0.000 1.714 278 C HN 0.443 nan 8.230 nan 0.000 0.473 279 Y N 0.805 121.163 120.300 0.096 0.000 2.470 279 Y HA 0.661 5.226 4.550 0.025 0.000 0.341 279 Y C -0.118 175.751 175.900 -0.051 0.000 1.021 279 Y CA -0.768 57.285 58.100 -0.078 0.000 1.025 279 Y CB 1.482 39.824 38.460 -0.196 0.000 1.266 279 Y HN 0.827 nan 8.280 nan 0.000 0.448 280 F N -0.351 119.650 119.950 0.086 0.000 2.432 280 F HA 0.894 5.435 4.527 0.024 0.000 0.329 280 F C -0.148 175.649 175.800 -0.006 0.000 1.076 280 F CA -0.900 57.102 58.000 0.003 0.000 1.018 280 F CB 1.477 40.448 39.000 -0.049 0.000 1.201 280 F HN 0.372 nan 8.300 nan 0.000 0.489 281 T N 2.434 117.102 114.554 0.189 0.000 2.883 281 T HA 0.738 5.103 4.350 0.025 0.000 0.301 281 T C -1.344 173.375 174.700 0.032 0.000 1.158 281 T CA -0.694 61.473 62.100 0.112 0.000 1.007 281 T CB 1.250 70.144 68.868 0.043 0.000 1.186 281 T HN 0.675 nan 8.240 nan 0.000 0.499 282 M N 2.955 122.570 119.600 0.025 0.000 2.433 282 M HA 0.522 5.017 4.480 0.025 0.000 0.290 282 M C -0.674 175.678 176.300 0.086 0.000 1.173 282 M CA -0.577 54.696 55.300 -0.045 0.000 0.905 282 M CB 2.428 34.856 32.600 -0.288 0.000 1.692 282 M HN 0.546 nan 8.290 nan 0.000 0.462 283 D N 0.616 121.003 120.400 -0.023 0.000 2.535 283 D HA 0.568 5.223 4.640 0.025 0.000 0.240 283 D C -0.203 175.921 176.300 -0.293 0.000 1.200 283 D CA -0.478 53.450 54.000 -0.121 0.000 1.088 283 D CB 0.670 41.419 40.800 -0.085 0.000 1.197 283 D HN 0.626 nan 8.370 nan 0.000 0.620 284 A N 0.025 122.539 122.820 -0.509 0.000 3.063 284 A HA 0.540 4.875 4.320 0.025 0.000 0.263 284 A C 0.452 177.539 177.584 -0.828 0.000 1.736 284 A CA 0.550 51.859 52.037 -1.212 0.000 1.408 284 A CB -1.013 17.584 19.000 -0.672 0.000 1.108 284 A HN 0.535 nan 8.150 nan 0.000 0.621 285 G N 0.301 108.828 108.800 -0.455 0.000 2.313 285 G HA2 0.420 4.395 3.960 0.025 0.000 0.296 285 G HA3 0.420 4.395 3.960 0.025 0.000 0.296 285 G C -2.912 171.987 174.900 -0.002 0.000 1.356 285 G CA -0.062 45.005 45.100 -0.055 0.000 0.833 285 G HN -0.057 nan 8.290 nan 0.000 0.552 286 P HA 0.129 nan 4.420 nan 0.000 0.251 286 P C 0.174 177.419 177.300 -0.093 0.000 1.223 286 P CA -0.136 62.942 63.100 -0.037 0.000 0.796 286 P CB 0.099 31.797 31.700 -0.003 0.000 1.068 287 N N 0.565 119.220 118.700 -0.076 0.000 2.407 287 N HA 0.081 4.835 4.740 0.025 0.000 0.250 287 N C -0.179 175.243 175.510 -0.147 0.000 1.236 287 N CA 0.295 53.293 53.050 -0.087 0.000 0.879 287 N CB 0.393 38.866 38.487 -0.024 0.000 1.088 287 N HN -0.139 nan 8.380 nan 0.000 0.450 288 V N 2.219 122.023 119.914 -0.183 0.000 2.459 288 V HA 0.343 4.477 4.120 0.025 0.000 0.295 288 V C 0.027 175.982 176.094 -0.231 0.000 1.029 288 V CA -0.726 61.446 62.300 -0.212 0.000 0.874 288 V CB 1.460 33.123 31.823 -0.267 0.000 0.985 288 V HN 0.508 nan 8.190 nan 0.000 0.438 289 K N 4.926 125.174 120.400 -0.252 0.000 2.182 289 K HA 0.739 5.074 4.320 0.025 0.000 0.262 289 K C -1.044 175.474 176.600 -0.136 0.000 0.957 289 K CA -0.242 55.819 56.287 -0.376 0.000 0.842 289 K CB 1.991 34.110 32.500 -0.636 0.000 1.099 289 K HN 0.552 nan 8.250 nan 0.000 0.438 290 I N 3.551 124.062 120.570 -0.097 0.000 2.411 290 I HA 0.217 4.402 4.170 0.025 0.000 0.284 290 I C -1.003 175.159 176.117 0.074 0.000 1.012 290 I CA -1.118 60.204 61.300 0.037 0.000 1.119 290 I CB 1.231 39.262 38.000 0.052 0.000 1.261 290 I HN 0.310 nan 8.210 nan 0.000 0.448 291 L N 8.083 129.393 121.223 0.145 0.000 2.319 291 L HA 0.559 4.914 4.340 0.025 0.000 0.280 291 L C -0.508 176.605 176.870 0.405 0.000 1.099 291 L CA 0.249 55.230 54.840 0.236 0.000 0.828 291 L CB 1.225 43.428 42.059 0.240 0.000 1.150 291 L HN 0.479 nan 8.230 nan 0.000 0.442 292 V N 4.894 124.977 119.914 0.282 0.000 3.049 292 V HA 0.456 4.591 4.120 0.025 0.000 0.309 292 V C -0.586 175.381 176.094 -0.212 0.000 1.148 292 V CA -0.724 61.656 62.300 0.133 0.000 0.990 292 V CB 2.419 34.283 31.823 0.068 0.000 1.039 292 V HN 0.867 nan 8.190 nan 0.000 0.430 293 E N 3.299 123.181 120.200 -0.529 0.000 2.360 293 E HA 0.196 4.561 4.350 0.025 0.000 0.269 293 E C 0.493 176.982 176.600 -0.185 0.000 1.022 293 E CA -0.205 55.932 56.400 -0.438 0.000 0.887 293 E CB 1.001 30.427 29.700 -0.457 0.000 0.990 293 E HN 0.521 nan 8.360 nan 0.000 0.426 294 K N 2.576 122.899 120.400 -0.129 0.000 2.127 294 K HA -0.265 4.070 4.320 0.025 0.000 0.208 294 K C 1.834 178.401 176.600 -0.054 0.000 1.047 294 K CA 1.833 58.078 56.287 -0.070 0.000 0.927 294 K CB -0.119 32.350 32.500 -0.052 0.000 0.716 294 K HN 0.443 nan 8.250 nan 0.000 0.450 295 K N 0.147 120.516 120.400 -0.051 0.000 2.280 295 K HA -0.143 4.192 4.320 0.025 0.000 0.202 295 K C 0.960 177.548 176.600 -0.020 0.000 1.047 295 K CA 1.880 58.154 56.287 -0.023 0.000 0.942 295 K CB -0.131 32.366 32.500 -0.005 0.000 0.739 295 K HN 0.201 nan 8.250 nan 0.000 0.457 296 N N 0.265 118.942 118.700 -0.038 0.000 2.184 296 N HA 0.050 4.805 4.740 0.025 0.000 0.206 296 N C 1.070 176.522 175.510 -0.097 0.000 1.151 296 N CA -0.269 52.750 53.050 -0.052 0.000 0.878 296 N CB 0.388 38.893 38.487 0.030 0.000 1.014 296 N HN 0.171 nan 8.380 nan 0.000 0.512 297 K N 1.458 121.819 120.400 -0.065 0.000 2.032 297 K HA -0.318 4.017 4.320 0.025 0.000 0.218 297 K C 2.012 178.573 176.600 -0.064 0.000 1.054 297 K CA 1.732 57.990 56.287 -0.048 0.000 0.941 297 K CB 0.045 32.528 32.500 -0.028 0.000 0.720 297 K HN -0.002 nan 8.250 nan 0.000 0.449 298 Q N 0.684 120.443 119.800 -0.068 0.000 2.096 298 Q HA -0.206 4.148 4.340 0.025 0.000 0.204 298 Q C 1.997 177.927 176.000 -0.117 0.000 0.982 298 Q CA 1.913 57.675 55.803 -0.069 0.000 0.850 298 Q CB -0.168 28.538 28.738 -0.053 0.000 0.901 298 Q HN 0.340 nan 8.270 nan 0.000 0.422 299 Q N -0.461 119.212 119.800 -0.212 0.000 2.061 299 Q HA -0.119 4.236 4.340 0.025 0.000 0.204 299 Q C 1.861 177.655 176.000 -0.343 0.000 0.984 299 Q CA 1.504 57.065 55.803 -0.402 0.000 0.846 299 Q CB -0.331 27.883 28.738 -0.874 0.000 0.902 299 Q HN 0.388 nan 8.270 nan 0.000 0.421 300 I N 0.104 120.528 120.570 -0.245 0.000 2.179 300 I HA -0.221 3.964 4.170 0.025 0.000 0.242 300 I C 2.185 178.276 176.117 -0.043 0.000 1.088 300 I CA 1.186 62.423 61.300 -0.104 0.000 1.357 300 I CB -1.273 36.704 38.000 -0.038 0.000 1.051 300 I HN 0.211 nan 8.210 nan 0.000 0.409 301 I N 1.022 121.571 120.570 -0.036 0.000 2.118 301 I HA -0.347 3.838 4.170 0.025 0.000 0.241 301 I C 2.231 178.353 176.117 0.008 0.000 1.070 301 I CA 1.657 62.957 61.300 0.000 0.000 1.327 301 I CB -0.550 37.452 38.000 0.004 0.000 1.034 301 I HN 0.212 nan 8.210 nan 0.000 0.405 302 D N 0.700 121.086 120.400 -0.022 0.000 2.123 302 D HA -0.233 4.422 4.640 0.025 0.000 0.196 302 D C 2.070 178.379 176.300 0.015 0.000 0.992 302 D CA 1.370 55.365 54.000 -0.008 0.000 0.833 302 D CB -0.252 40.529 40.800 -0.032 0.000 0.954 302 D HN 0.206 nan 8.370 nan 0.000 0.455 303 K N 0.659 121.063 120.400 0.006 0.000 2.097 303 K HA -0.006 4.329 4.320 0.025 0.000 0.205 303 K C 2.157 178.816 176.600 0.099 0.000 1.050 303 K CA 0.564 56.879 56.287 0.048 0.000 0.938 303 K CB -0.380 32.149 32.500 0.050 0.000 0.718 303 K HN 0.086 nan 8.250 nan 0.000 0.442 304 L N 0.392 121.685 121.223 0.117 0.000 2.083 304 L HA -0.148 4.206 4.340 0.025 0.000 0.209 304 L C 2.087 179.119 176.870 0.270 0.000 1.083 304 L CA 1.027 56.005 54.840 0.231 0.000 0.752 304 L CB -0.363 41.778 42.059 0.137 0.000 0.899 304 L HN 0.181 nan 8.230 nan 0.000 0.433 305 L N -0.480 120.830 121.223 0.147 0.000 2.456 305 L HA -0.132 4.223 4.340 0.025 0.000 0.224 305 L C 2.595 179.502 176.870 0.063 0.000 1.148 305 L CA 1.264 56.169 54.840 0.109 0.000 0.825 305 L CB -0.830 41.270 42.059 0.069 0.000 0.937 305 L HN 0.453 nan 8.230 nan 0.000 0.450 306 T N -4.135 110.450 114.554 0.051 0.000 3.035 306 T HA -0.176 4.189 4.350 0.025 0.000 0.268 306 T C 1.678 176.350 174.700 -0.046 0.000 1.109 306 T CA 1.062 63.168 62.100 0.010 0.000 1.119 306 T CB 0.178 69.057 68.868 0.019 0.000 0.900 306 T HN 0.241 nan 8.240 nan 0.000 0.503 307 Q N -1.124 118.626 119.800 -0.083 0.000 2.384 307 Q HA 0.450 4.804 4.340 0.025 0.000 0.264 307 Q C -0.655 174.984 176.000 -0.602 0.000 0.825 307 Q CA -0.003 55.581 55.803 -0.364 0.000 0.984 307 Q CB 0.853 29.297 28.738 -0.490 0.000 1.183 307 Q HN 0.551 nan 8.270 nan 0.000 0.537 308 F N 0.804 120.765 119.950 0.017 0.000 2.561 308 F HA 0.390 4.932 4.527 0.025 0.000 0.321 308 F C -0.065 175.747 175.800 0.020 0.000 1.065 308 F CA -1.355 56.657 58.000 0.019 0.000 0.934 308 F CB 1.196 40.208 39.000 0.019 0.000 1.215 308 F HN -0.201 nan 8.300 nan 0.000 0.471 309 D N 0.685 121.200 120.400 0.191 0.000 2.372 309 D HA 0.001 4.656 4.640 0.025 0.000 0.243 309 D C 0.867 177.237 176.300 0.117 0.000 1.121 309 D CA 0.253 54.323 54.000 0.115 0.000 0.898 309 D CB 0.697 41.551 40.800 0.090 0.000 1.202 309 D HN 0.617 nan 8.370 nan 0.000 0.428 310 N N 1.128 119.877 118.700 0.081 0.000 2.137 310 N HA -0.202 4.553 4.740 0.025 0.000 0.190 310 N C 1.339 176.888 175.510 0.064 0.000 1.017 310 N CA 1.302 54.392 53.050 0.068 0.000 0.859 310 N CB 0.039 38.556 38.487 0.049 0.000 1.002 310 N HN 0.504 nan 8.380 nan 0.000 0.428 311 N N -0.642 118.094 118.700 0.060 0.000 2.494 311 N HA -0.127 4.628 4.740 0.025 0.000 0.182 311 N C 1.054 176.596 175.510 0.054 0.000 1.076 311 N CA 0.330 53.411 53.050 0.051 0.000 0.908 311 N CB -0.070 38.442 38.487 0.040 0.000 0.967 311 N HN 0.417 nan 8.380 nan 0.000 0.449 312 Q N 0.357 120.200 119.800 0.072 0.000 2.432 312 Q HA 0.226 4.580 4.340 0.025 0.000 0.205 312 Q C 0.081 176.111 176.000 0.050 0.000 0.945 312 Q CA 0.451 56.293 55.803 0.065 0.000 0.924 312 Q CB 0.428 29.229 28.738 0.106 0.000 1.016 312 Q HN 0.488 nan 8.270 nan 0.000 0.503 313 I N 2.128 122.737 120.570 0.065 0.000 2.390 313 I HA 0.267 4.452 4.170 0.025 0.000 0.283 313 I C -0.777 175.396 176.117 0.094 0.000 1.016 313 I CA -0.594 60.749 61.300 0.071 0.000 1.151 313 I CB 1.100 39.139 38.000 0.065 0.000 1.293 313 I HN -0.060 nan 8.210 nan 0.000 0.458 314 I N 4.592 125.247 120.570 0.142 0.000 2.569 314 I HA 0.473 4.658 4.170 0.025 0.000 0.296 314 I C -0.563 175.703 176.117 0.248 0.000 1.028 314 I CA -0.651 60.752 61.300 0.171 0.000 1.082 314 I CB 1.763 39.870 38.000 0.178 0.000 1.264 314 I HN 0.546 nan 8.210 nan 0.000 0.429 315 D N 2.527 123.037 120.400 0.184 0.000 2.423 315 D HA 0.677 5.332 4.640 0.025 0.000 0.235 315 D C -0.935 175.412 176.300 0.078 0.000 1.011 315 D CA -0.616 53.494 54.000 0.184 0.000 0.963 315 D CB 2.304 43.164 40.800 0.100 0.000 1.349 315 D HN 0.449 nan 8.370 nan 0.000 0.508 316 S N 0.189 115.944 115.700 0.093 0.000 2.543 316 S HA 0.353 4.837 4.470 0.025 0.000 0.271 316 S C -1.622 172.979 174.600 0.002 0.000 1.148 316 S CA -0.843 57.327 58.200 -0.051 0.000 0.914 316 S CB 1.039 64.171 63.200 -0.115 0.000 1.096 316 S HN 0.486 nan 8.310 nan 0.000 0.471 317 D N 2.015 122.384 120.400 -0.051 0.000 2.411 317 D HA 0.359 5.014 4.640 0.025 0.000 0.251 317 D C -0.019 176.251 176.300 -0.050 0.000 1.201 317 D CA -0.262 53.712 54.000 -0.043 0.000 0.996 317 D CB 0.400 41.166 40.800 -0.055 0.000 1.101 317 D HN 0.387 nan 8.370 nan 0.000 0.504 318 I N 1.560 122.090 120.570 -0.066 0.000 2.304 318 I HA 0.263 4.448 4.170 0.025 0.000 0.291 318 I C 0.540 176.598 176.117 -0.098 0.000 1.018 318 I CA -0.685 60.560 61.300 -0.091 0.000 1.260 318 I CB 0.221 38.127 38.000 -0.156 0.000 1.390 318 I HN 0.282 nan 8.210 nan 0.000 0.475 319 I N 5.386 125.876 120.570 -0.134 0.000 2.529 319 I HA 0.198 4.383 4.170 0.025 0.000 0.284 319 I C 1.224 177.279 176.117 -0.104 0.000 1.082 319 I CA 0.098 61.295 61.300 -0.171 0.000 1.406 319 I CB 1.452 39.224 38.000 -0.380 0.000 1.405 319 I HN 0.742 nan 8.210 nan 0.000 0.548 320 A N 4.987 127.775 122.820 -0.053 0.000 2.147 320 A HA 0.116 4.451 4.320 0.025 0.000 0.211 320 A C 0.903 178.503 177.584 0.027 0.000 1.160 320 A CA 0.867 52.913 52.037 0.015 0.000 0.781 320 A CB -0.466 18.578 19.000 0.073 0.000 0.842 320 A HN 0.767 nan 8.150 nan 0.000 0.475 321 T N -3.502 111.045 114.554 -0.011 0.000 2.952 321 T HA 0.635 5.000 4.350 0.025 0.000 0.286 321 T C 0.630 175.333 174.700 0.005 0.000 1.024 321 T CA -0.187 61.919 62.100 0.010 0.000 1.029 321 T CB 1.590 70.455 68.868 -0.005 0.000 1.094 321 T HN 0.298 nan 8.240 nan 0.000 0.515 322 G N -0.151 108.667 108.800 0.030 0.000 2.574 322 G HA2 0.555 4.530 3.960 0.025 0.000 0.248 322 G HA3 0.555 4.530 3.960 0.025 0.000 0.248 322 G C -0.308 174.605 174.900 0.023 0.000 1.422 322 G CA -1.215 43.901 45.100 0.026 0.000 1.051 322 G HN 0.947 nan 8.290 nan 0.000 0.560 323 I N 0.225 120.792 120.570 -0.004 0.000 2.752 323 I HA 0.116 4.301 4.170 0.025 0.000 0.287 323 I C -0.126 175.996 176.117 0.009 0.000 1.188 323 I CA 0.287 61.594 61.300 0.013 0.000 1.427 323 I CB 0.513 38.495 38.000 -0.030 0.000 1.365 323 I HN 0.406 nan 8.210 nan 0.000 0.585 324 E N 7.214 127.424 120.200 0.017 0.000 2.187 324 E HA 0.352 4.716 4.350 0.025 0.000 0.268 324 E C -0.856 175.744 176.600 0.001 0.000 0.896 324 E CA -0.837 55.565 56.400 0.003 0.000 0.766 324 E CB 2.169 31.865 29.700 -0.008 0.000 1.142 324 E HN 0.508 nan 8.360 nan 0.000 0.408 325 I N 0.086 120.657 120.570 0.001 0.000 2.440 325 I HA 0.381 4.566 4.170 0.025 0.000 0.294 325 I C -0.605 175.514 176.117 0.003 0.000 0.995 325 I CA -0.274 61.030 61.300 0.008 0.000 1.306 325 I CB 0.710 38.718 38.000 0.013 0.000 1.407 325 I HN 0.444 nan 8.210 nan 0.000 0.501 326 I N 5.756 126.331 120.570 0.009 0.000 2.307 326 I HA 0.450 4.635 4.170 0.025 0.000 0.287 326 I C -0.256 175.867 176.117 0.011 0.000 1.054 326 I CA -0.081 61.221 61.300 0.004 0.000 1.218 326 I CB -0.460 37.542 38.000 0.005 0.000 1.398 326 I HN 0.860 nan 8.210 nan 0.000 0.475 1001 M N 3.332 122.687 119.600 -0.409 0.000 2.103 1001 M HA -0.208 4.287 4.480 0.025 0.000 0.255 1001 M C 0.668 176.992 176.300 0.040 0.000 1.074 1001 M CA 2.198 57.389 55.300 -0.182 0.000 1.090 1001 M CB -0.252 32.208 32.600 -0.234 0.000 1.325 1001 M HN 0.772 nan 8.290 nan 0.000 0.403 1002 L N 0.008 121.387 121.223 0.261 0.000 2.191 1002 L HA -0.138 4.217 4.340 0.025 0.000 0.212 1002 L C 1.406 178.374 176.870 0.163 0.000 1.103 1002 L CA 0.377 55.355 54.840 0.230 0.000 0.769 1002 L CB -0.841 41.364 42.059 0.242 0.000 0.908 1002 L HN 0.307 nan 8.230 nan 0.000 0.438 1003 E N 0.000 120.303 120.200 0.172 0.000 2.725 1003 E HA 0.000 4.365 4.350 0.025 0.000 0.291 1003 E CA 0.000 56.473 56.400 0.121 0.000 0.976 1003 E CB 0.000 29.768 29.700 0.114 0.000 0.812 1003 E HN 0.000 nan 8.360 nan 0.000 0.440