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 1jqj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFTVEREHL LKPLQQVSGP LGGRPTLPIL GNLLLQVADG TLSLTGTDLE DATA SEQUENCE MEMVARVALV QPHEPGATTV PARKFFDICR GLPEGAEIAV QLEGERMLVR DATA SEQUENCE SGRSRFSLST LPAADFPNLD DWQSEVEFTL PQATMKRLIE ATQFSMAHQD DATA SEQUENCE VRYYLNGMLF ETEGEELRTV ATDGHRLAVC SMPIGQSLPS HSVIVPRKGV DATA SEQUENCE IELMRMLDGG DNPLRVQIGS NNIRAHVGDF IFTSKLVDGR FPDYRRVLPK DATA SEQUENCE NPDKHLEAGC DLLKQAFARA AAASNEKFRG VRLYVSENQL KITANNPEQE DATA SEQUENCE EAEEILDVTY SGAEMEIGFN VSYVLDVLNA LKCENVRMML TDSVSSVQIE DATA SEQUENCE DAASQSAAYV VMPMRL 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 0.000 176.362 176.300 0.104 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.666 32.600 0.110 0.000 1.302 2 K N 1.201 121.689 120.400 0.148 0.000 2.572 2 K HA 0.831 5.151 4.320 -0.000 0.000 0.263 2 K C -2.064 174.674 176.600 0.230 0.000 0.932 2 K CA -0.695 55.658 56.287 0.109 0.000 0.838 2 K CB 2.163 34.686 32.500 0.039 0.000 1.366 2 K HN 1.064 nan 8.250 nan 0.000 0.425 3 F N -1.744 118.252 119.950 0.076 0.000 2.713 3 F HA 0.721 5.248 4.527 -0.000 0.000 0.311 3 F C -1.868 173.981 175.800 0.082 0.000 1.141 3 F CA -0.599 57.457 58.000 0.094 0.000 0.939 3 F CB 2.085 41.144 39.000 0.098 0.000 1.325 3 F HN 0.463 nan 8.300 nan 0.000 0.453 4 T N 2.129 116.822 114.554 0.230 0.000 3.032 4 T HA 0.711 5.060 4.350 -0.000 0.000 0.312 4 T C -1.392 173.433 174.700 0.209 0.000 1.078 4 T CA -0.591 61.564 62.100 0.092 0.000 1.028 4 T CB 1.692 70.569 68.868 0.016 0.000 1.091 4 T HN 1.301 nan 8.240 nan 0.000 0.457 5 V N -0.486 119.535 119.914 0.178 0.000 3.225 5 V HA 0.602 4.722 4.120 -0.000 0.000 0.293 5 V C -0.056 176.051 176.094 0.023 0.000 1.405 5 V CA -1.363 61.003 62.300 0.110 0.000 1.038 5 V CB 1.644 33.574 31.823 0.177 0.000 1.123 5 V HN 0.770 nan 8.190 nan 0.000 0.447 6 E N 0.725 120.852 120.200 -0.122 0.000 2.552 6 E HA -0.060 4.290 4.350 -0.000 0.000 0.269 6 E C 0.581 177.151 176.600 -0.051 0.000 1.287 6 E CA 0.483 56.792 56.400 -0.151 0.000 1.120 6 E CB 0.379 29.863 29.700 -0.360 0.000 1.010 6 E HN 0.739 nan 8.360 nan 0.000 0.489 7 R N 0.504 120.984 120.500 -0.033 0.000 2.359 7 R HA -0.017 4.323 4.340 -0.000 0.000 0.231 7 R C 0.717 177.046 176.300 0.049 0.000 0.913 7 R CA 0.202 56.308 56.100 0.009 0.000 1.075 7 R CB 0.326 30.618 30.300 -0.013 0.000 1.087 7 R HN 0.283 nan 8.270 nan 0.000 0.515 8 E N -0.333 119.903 120.200 0.059 0.000 2.152 8 E HA -0.008 4.342 4.350 -0.000 0.000 0.195 8 E C 1.031 177.791 176.600 0.266 0.000 0.934 8 E CA 0.884 57.378 56.400 0.156 0.000 0.869 8 E CB -0.363 29.448 29.700 0.186 0.000 0.842 8 E HN 0.570 nan 8.360 nan 0.000 0.472 9 H N 0.080 119.193 119.070 0.073 0.000 2.568 9 H HA 0.036 4.592 4.556 -0.000 0.000 0.275 9 H C 1.460 176.845 175.328 0.094 0.000 1.028 9 H CA -0.020 56.069 56.048 0.068 0.000 1.173 9 H CB 0.527 30.321 29.762 0.052 0.000 1.335 9 H HN -0.032 nan 8.280 nan 0.000 0.614 10 L N -0.574 120.789 121.223 0.233 0.000 2.586 10 L HA 0.104 4.444 4.340 -0.000 0.000 0.204 10 L C 1.949 178.964 176.870 0.242 0.000 1.053 10 L CA 0.517 55.493 54.840 0.227 0.000 0.856 10 L CB -0.146 42.052 42.059 0.232 0.000 1.192 10 L HN 0.150 nan 8.230 nan 0.000 0.484 11 L N -0.205 121.147 121.223 0.216 0.000 2.012 11 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 11 L C 2.422 179.464 176.870 0.287 0.000 1.073 11 L CA 1.444 56.447 54.840 0.272 0.000 0.748 11 L CB -0.276 41.895 42.059 0.188 0.000 0.891 11 L HN 0.203 nan 8.230 nan 0.000 0.431 12 K N -0.068 120.468 120.400 0.226 0.000 1.991 12 K HA -0.146 4.174 4.320 -0.000 0.000 0.212 12 K C 0.039 176.788 176.600 0.249 0.000 1.049 12 K CA 1.850 58.268 56.287 0.219 0.000 0.932 12 K CB -1.845 30.780 32.500 0.208 0.000 0.717 12 K HN 0.331 nan 8.250 nan 0.000 0.441 13 P HA -0.135 nan 4.420 nan 0.000 0.214 13 P C 1.497 178.913 177.300 0.193 0.000 1.163 13 P CA 0.805 64.077 63.100 0.287 0.000 0.883 13 P CB 0.008 31.825 31.700 0.196 0.000 0.788 14 L N -0.766 120.581 121.223 0.207 0.000 2.450 14 L HA -0.143 4.197 4.340 -0.000 0.000 0.224 14 L C 2.194 179.078 176.870 0.023 0.000 1.149 14 L CA 1.711 56.673 54.840 0.204 0.000 0.816 14 L CB -0.871 41.436 42.059 0.414 0.000 0.932 14 L HN -0.025 nan 8.230 nan 0.000 0.449 15 Q N -1.656 118.132 119.800 -0.020 0.000 2.259 15 Q HA -0.171 4.169 4.340 -0.000 0.000 0.201 15 Q C 2.091 177.945 176.000 -0.244 0.000 0.938 15 Q CA 0.825 56.466 55.803 -0.271 0.000 0.872 15 Q CB 0.198 28.884 28.738 -0.087 0.000 0.971 15 Q HN 0.566 nan 8.270 nan 0.000 0.494 16 Q N -0.344 119.343 119.800 -0.188 0.000 2.172 16 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 16 Q C 1.725 177.585 176.000 -0.233 0.000 0.964 16 Q CA 1.187 56.780 55.803 -0.349 0.000 0.855 16 Q CB 0.156 28.414 28.738 -0.800 0.000 0.918 16 Q HN 0.213 nan 8.270 nan 0.000 0.444 17 V N 0.360 120.212 119.914 -0.103 0.000 2.667 17 V HA -0.125 3.995 4.120 -0.000 0.000 0.252 17 V C 1.720 177.781 176.094 -0.054 0.000 1.065 17 V CA 1.751 64.029 62.300 -0.038 0.000 1.083 17 V CB -0.101 31.732 31.823 0.015 0.000 0.692 17 V HN 0.567 nan 8.190 nan 0.000 0.468 18 S N -1.050 114.585 115.700 -0.109 0.000 2.559 18 S HA 0.219 4.689 4.470 -0.000 0.000 0.226 18 S C 1.806 176.308 174.600 -0.164 0.000 1.000 18 S CA 0.366 58.498 58.200 -0.112 0.000 0.948 18 S CB 0.632 63.762 63.200 -0.116 0.000 0.870 18 S HN 0.427 nan 8.310 nan 0.000 0.497 19 G N 4.075 112.755 108.800 -0.199 0.000 2.545 19 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 19 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 19 G C -0.043 174.769 174.900 -0.146 0.000 1.218 19 G CA 1.361 46.339 45.100 -0.203 0.000 0.787 19 G HN 0.573 nan 8.290 nan 0.000 0.571 20 P HA -0.005 nan 4.420 nan 0.000 0.215 20 P C 1.125 178.387 177.300 -0.063 0.000 1.153 20 P CA 0.972 64.012 63.100 -0.100 0.000 0.853 20 P CB -0.348 31.289 31.700 -0.104 0.000 0.788 21 L N -2.253 118.940 121.223 -0.050 0.000 2.475 21 L HA 0.721 5.061 4.340 -0.000 0.000 0.250 21 L C 0.478 177.328 176.870 -0.033 0.000 1.224 21 L CA -0.022 54.801 54.840 -0.027 0.000 0.821 21 L CB -1.023 41.032 42.059 -0.007 0.000 1.141 21 L HN 0.232 nan 8.230 nan 0.000 0.494 22 G N -1.271 107.522 108.800 -0.013 0.000 3.084 22 G HA2 0.558 4.518 3.960 -0.000 0.000 0.543 22 G HA3 0.558 4.518 3.960 -0.000 0.000 0.543 22 G C -0.481 174.421 174.900 0.003 0.000 1.239 22 G CA -0.200 44.897 45.100 -0.006 0.000 1.190 22 G HN 1.691 nan 8.290 nan 0.000 0.549 23 G N 0.752 109.560 108.800 0.014 0.000 2.566 23 G HA2 0.537 4.496 3.960 -0.000 0.000 0.138 23 G HA3 0.537 4.496 3.960 -0.000 0.000 0.138 23 G C -0.354 174.557 174.900 0.019 0.000 1.133 23 G CA 0.064 45.173 45.100 0.015 0.000 1.037 23 G HN 1.006 nan 8.290 nan 0.000 0.491 24 R N 1.690 122.199 120.500 0.015 0.000 3.463 24 R HA 0.437 4.776 4.340 -0.000 0.000 0.303 24 R C -1.995 174.312 176.300 0.013 0.000 1.370 24 R CA -1.067 55.042 56.100 0.016 0.000 1.524 24 R CB -0.298 30.011 30.300 0.014 0.000 1.389 24 R HN 0.286 nan 8.270 nan 0.000 0.640 25 P HA -0.084 nan 4.420 nan 0.000 0.271 25 P C 0.523 177.827 177.300 0.007 0.000 1.212 25 P CA 0.126 63.232 63.100 0.009 0.000 0.788 25 P CB 0.743 32.453 31.700 0.016 0.000 0.865 26 T N 0.323 114.877 114.554 -0.001 0.000 2.645 26 T HA 0.001 4.351 4.350 -0.000 0.000 0.233 26 T C 0.839 175.541 174.700 0.002 0.000 1.158 26 T CA 0.425 62.523 62.100 -0.003 0.000 1.610 26 T CB -0.924 67.937 68.868 -0.012 0.000 1.059 26 T HN 0.303 nan 8.240 nan 0.000 0.395 27 L N 2.205 123.427 121.223 -0.002 0.000 2.452 27 L HA 0.258 4.598 4.340 -0.000 0.000 0.267 27 L C -1.344 175.535 176.870 0.016 0.000 1.188 27 L CA -1.743 53.100 54.840 0.005 0.000 0.821 27 L CB -0.510 41.547 42.059 -0.003 0.000 1.102 27 L HN 0.164 nan 8.230 nan 0.000 0.470 28 P HA -0.177 nan 4.420 nan 0.000 0.225 28 P C 1.454 178.786 177.300 0.055 0.000 1.148 28 P CA 0.980 64.103 63.100 0.038 0.000 0.779 28 P CB 0.300 32.022 31.700 0.038 0.000 0.780 29 I N -0.470 120.132 120.570 0.052 0.000 2.546 29 I HA -0.105 4.065 4.170 -0.000 0.000 0.255 29 I C 2.223 178.390 176.117 0.084 0.000 1.163 29 I CA 0.960 62.312 61.300 0.087 0.000 1.457 29 I CB -0.684 37.353 38.000 0.062 0.000 1.092 29 I HN -0.210 nan 8.210 nan 0.000 0.434 30 L N -0.270 120.967 121.223 0.022 0.000 2.291 30 L HA 0.044 4.384 4.340 -0.000 0.000 0.214 30 L C 2.048 178.944 176.870 0.043 0.000 1.120 30 L CA 0.972 55.809 54.840 -0.005 0.000 0.799 30 L CB -0.764 41.277 42.059 -0.030 0.000 0.925 30 L HN 0.373 nan 8.230 nan 0.000 0.446 31 G N -1.241 107.595 108.800 0.059 0.000 3.284 31 G HA2 0.048 4.008 3.960 -0.000 0.000 0.236 31 G HA3 0.048 4.008 3.960 -0.000 0.000 0.236 31 G C 0.051 175.003 174.900 0.087 0.000 1.158 31 G CA -0.256 44.882 45.100 0.063 0.000 0.774 31 G HN 0.206 nan 8.290 nan 0.000 0.545 32 N N -0.339 118.438 118.700 0.129 0.000 2.430 32 N HA 0.624 5.364 4.740 -0.000 0.000 0.298 32 N C -0.292 175.299 175.510 0.136 0.000 1.130 32 N CA -0.529 52.591 53.050 0.116 0.000 0.894 32 N CB 1.995 40.549 38.487 0.111 0.000 1.209 32 N HN -0.079 nan 8.380 nan 0.000 0.503 33 L N 0.728 121.932 121.223 -0.031 0.000 2.431 33 L HA 0.532 4.872 4.340 -0.000 0.000 0.260 33 L C -0.582 176.029 176.870 -0.432 0.000 1.098 33 L CA -0.997 53.744 54.840 -0.165 0.000 0.800 33 L CB 0.701 42.637 42.059 -0.206 0.000 1.210 33 L HN 0.290 nan 8.230 nan 0.000 0.465 34 L N 1.877 122.743 121.223 -0.595 0.000 2.316 34 L HA 0.479 4.819 4.340 -0.000 0.000 0.280 34 L C -1.025 175.609 176.870 -0.395 0.000 1.006 34 L CA 0.064 54.482 54.840 -0.704 0.000 0.836 34 L CB 1.061 42.462 42.059 -1.096 0.000 1.221 34 L HN 0.338 nan 8.230 nan 0.000 0.418 35 L N 5.417 126.459 121.223 -0.302 0.000 2.295 35 L HA 0.595 4.935 4.340 -0.000 0.000 0.285 35 L C -0.360 176.418 176.870 -0.153 0.000 1.035 35 L CA -0.365 54.344 54.840 -0.218 0.000 0.806 35 L CB 1.594 43.554 42.059 -0.165 0.000 1.214 35 L HN 0.655 nan 8.230 nan 0.000 0.426 36 Q N 2.246 121.957 119.800 -0.148 0.000 2.421 36 Q HA 0.734 5.074 4.340 -0.000 0.000 0.280 36 Q C -1.594 174.345 176.000 -0.101 0.000 1.085 36 Q CA -0.776 54.968 55.803 -0.099 0.000 0.807 36 Q CB 3.680 32.362 28.738 -0.094 0.000 1.405 36 Q HN 0.318 nan 8.270 nan 0.000 0.419 37 V N 0.633 120.520 119.914 -0.044 0.000 2.668 37 V HA 0.953 5.072 4.120 -0.000 0.000 0.304 37 V C -1.261 174.836 176.094 0.005 0.000 1.071 37 V CA -0.494 61.791 62.300 -0.025 0.000 0.894 37 V CB 1.674 33.530 31.823 0.055 0.000 1.008 37 V HN 0.878 nan 8.190 nan 0.000 0.425 38 A N 2.697 125.513 122.820 -0.007 0.000 2.590 38 A HA 0.670 4.990 4.320 -0.000 0.000 0.294 38 A C -0.299 177.281 177.584 -0.007 0.000 1.046 38 A CA -0.130 51.914 52.037 0.011 0.000 0.684 38 A CB 1.048 20.047 19.000 -0.003 0.000 1.279 38 A HN 0.901 nan 8.150 nan 0.000 0.415 39 D N 0.082 120.493 120.400 0.018 0.000 2.955 39 D HA -0.080 4.559 4.640 -0.000 0.000 0.226 39 D C 1.064 177.339 176.300 -0.041 0.000 1.178 39 D CA 3.264 57.266 54.000 0.003 0.000 0.808 39 D CB -1.073 39.718 40.800 -0.016 0.000 1.099 39 D HN 2.398 nan 8.370 nan 0.000 0.421 40 G N -1.064 107.682 108.800 -0.091 0.000 2.171 40 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.238 40 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.238 40 G C 0.146 174.851 174.900 -0.325 0.000 1.039 40 G CA 0.352 45.203 45.100 -0.416 0.000 0.759 40 G HN 0.814 nan 8.290 nan 0.000 0.501 41 T N -0.642 113.791 114.554 -0.202 0.000 3.032 41 T HA 0.562 4.912 4.350 -0.000 0.000 0.312 41 T C -0.720 173.884 174.700 -0.160 0.000 1.078 41 T CA -0.417 61.584 62.100 -0.164 0.000 1.028 41 T CB 1.264 70.062 68.868 -0.117 0.000 1.091 41 T HN 1.249 nan 8.240 nan 0.000 0.457 42 L N 5.529 126.629 121.223 -0.206 0.000 2.275 42 L HA 0.802 5.142 4.340 -0.000 0.000 0.288 42 L C -0.205 176.538 176.870 -0.211 0.000 1.046 42 L CA 0.084 54.754 54.840 -0.283 0.000 0.805 42 L CB 1.407 43.149 42.059 -0.528 0.000 1.193 42 L HN 0.673 nan 8.230 nan 0.000 0.426 43 S N 5.278 120.869 115.700 -0.182 0.000 2.640 43 S HA 0.711 5.181 4.470 -0.000 0.000 0.320 43 S C -0.675 173.841 174.600 -0.141 0.000 1.097 43 S CA -0.838 57.283 58.200 -0.131 0.000 1.092 43 S CB 0.829 63.971 63.200 -0.096 0.000 0.988 43 S HN 0.465 nan 8.310 nan 0.000 0.470 44 L N 2.938 124.095 121.223 -0.111 0.000 2.350 44 L HA 0.662 5.001 4.340 -0.000 0.000 0.275 44 L C 0.470 177.298 176.870 -0.070 0.000 1.099 44 L CA 0.309 55.082 54.840 -0.112 0.000 0.808 44 L CB 1.308 43.328 42.059 -0.065 0.000 1.149 44 L HN 0.782 nan 8.230 nan 0.000 0.442 45 T N 1.376 115.869 114.554 -0.101 0.000 3.071 45 T HA 0.679 5.029 4.350 -0.000 0.000 0.311 45 T C -0.197 174.545 174.700 0.069 0.000 1.042 45 T CA -0.762 61.332 62.100 -0.010 0.000 1.028 45 T CB 1.657 70.521 68.868 -0.006 0.000 1.068 45 T HN 0.794 nan 8.240 nan 0.000 0.451 46 G N 0.734 109.621 108.800 0.145 0.000 2.481 46 G HA2 0.754 4.713 3.960 -0.000 0.000 0.315 46 G HA3 0.754 4.713 3.960 -0.000 0.000 0.315 46 G C -1.062 173.953 174.900 0.191 0.000 1.231 46 G CA -0.653 44.562 45.100 0.192 0.000 0.968 46 G HN 0.748 nan 8.290 nan 0.000 0.482 47 T N -0.831 113.811 114.554 0.146 0.000 2.886 47 T HA 0.433 4.783 4.350 -0.000 0.000 0.330 47 T C -1.315 173.362 174.700 -0.038 0.000 1.488 47 T CA -0.348 61.762 62.100 0.016 0.000 1.054 47 T CB 1.879 70.688 68.868 -0.099 0.000 1.348 47 T HN 0.627 nan 8.240 nan 0.000 0.489 48 D N 3.289 123.662 120.400 -0.044 0.000 2.599 48 D HA 0.136 4.775 4.640 -0.000 0.000 0.249 48 D C 0.962 177.219 176.300 -0.071 0.000 1.313 48 D CA -0.256 53.714 54.000 -0.050 0.000 0.815 48 D CB -0.315 40.472 40.800 -0.021 0.000 1.077 48 D HN 0.694 nan 8.370 nan 0.000 0.492 49 L N 0.439 121.600 121.223 -0.104 0.000 3.737 49 L HA -0.271 4.068 4.340 -0.000 0.000 0.418 49 L C 0.975 177.790 176.870 -0.092 0.000 1.216 49 L CA 1.135 55.907 54.840 -0.112 0.000 0.915 49 L CB -1.325 40.664 42.059 -0.116 0.000 1.834 49 L HN 0.386 nan 8.230 nan 0.000 0.943 50 E N -0.064 120.089 120.200 -0.079 0.000 3.001 50 E HA 0.155 4.505 4.350 -0.000 0.000 0.211 50 E C 0.492 177.045 176.600 -0.078 0.000 1.026 50 E CA 0.505 56.861 56.400 -0.073 0.000 1.614 50 E CB 0.614 30.290 29.700 -0.040 0.000 1.672 50 E HN 0.485 nan 8.360 nan 0.000 0.869 51 M N 0.452 120.031 119.600 -0.035 0.000 2.683 51 M HA 0.552 5.032 4.480 -0.000 0.000 0.274 51 M C -1.980 174.326 176.300 0.009 0.000 1.272 51 M CA -0.757 54.523 55.300 -0.033 0.000 0.833 51 M CB 2.551 35.266 32.600 0.192 0.000 1.708 51 M HN -0.031 nan 8.290 nan 0.000 0.463 52 E N 1.859 122.055 120.200 -0.007 0.000 2.311 52 E HA 0.520 4.869 4.350 -0.000 0.000 0.281 52 E C -1.819 174.840 176.600 0.098 0.000 0.905 52 E CA -0.903 55.529 56.400 0.053 0.000 0.778 52 E CB 2.240 31.953 29.700 0.022 0.000 1.240 52 E HN 0.701 nan 8.360 nan 0.000 0.410 53 M N 2.792 122.479 119.600 0.146 0.000 2.367 53 M HA 0.469 4.949 4.480 -0.000 0.000 0.339 53 M C -1.201 175.162 176.300 0.105 0.000 1.177 53 M CA -0.954 54.436 55.300 0.150 0.000 1.068 53 M CB 1.804 34.468 32.600 0.107 0.000 1.602 53 M HN 0.635 nan 8.290 nan 0.000 0.457 54 V N 2.943 122.922 119.914 0.110 0.000 2.532 54 V HA 0.520 4.639 4.120 -0.000 0.000 0.294 54 V C -0.331 175.826 176.094 0.105 0.000 1.036 54 V CA -1.036 61.311 62.300 0.078 0.000 0.876 54 V CB 1.534 33.382 31.823 0.042 0.000 1.012 54 V HN 0.968 nan 8.190 nan 0.000 0.432 55 A N 6.018 128.899 122.820 0.103 0.000 2.310 55 A HA 0.899 5.219 4.320 -0.000 0.000 0.299 55 A C -0.170 177.420 177.584 0.010 0.000 1.147 55 A CA -0.629 51.476 52.037 0.114 0.000 0.818 55 A CB 0.762 19.865 19.000 0.171 0.000 1.096 55 A HN 0.657 nan 8.150 nan 0.000 0.495 56 R N 1.364 121.846 120.500 -0.030 0.000 2.437 56 R HA 0.558 4.898 4.340 -0.000 0.000 0.310 56 R C -1.569 174.682 176.300 -0.082 0.000 0.955 56 R CA -0.504 55.557 56.100 -0.065 0.000 0.851 56 R CB 1.433 31.693 30.300 -0.066 0.000 1.161 56 R HN 0.420 nan 8.270 nan 0.000 0.446 57 V N 1.968 121.827 119.914 -0.091 0.000 2.525 57 V HA 0.429 4.549 4.120 -0.000 0.000 0.299 57 V C 0.028 176.062 176.094 -0.099 0.000 1.034 57 V CA -1.233 61.017 62.300 -0.083 0.000 0.863 57 V CB 1.818 33.607 31.823 -0.056 0.000 0.999 57 V HN 0.844 nan 8.190 nan 0.000 0.423 58 A N 5.928 128.697 122.820 -0.084 0.000 2.404 58 A HA 0.612 4.932 4.320 -0.000 0.000 0.273 58 A C -0.088 177.448 177.584 -0.080 0.000 1.144 58 A CA -0.187 51.790 52.037 -0.100 0.000 0.806 58 A CB -0.087 18.864 19.000 -0.082 0.000 1.080 58 A HN 0.866 nan 8.150 nan 0.000 0.509 59 L N 4.591 125.726 121.223 -0.148 0.000 2.407 59 L HA 0.078 4.418 4.340 -0.000 0.000 0.282 59 L C 1.609 178.456 176.870 -0.038 0.000 1.110 59 L CA -0.600 54.193 54.840 -0.078 0.000 0.863 59 L CB 0.459 42.460 42.059 -0.096 0.000 1.207 59 L HN 0.801 nan 8.230 nan 0.000 0.454 60 V N 0.890 120.843 119.914 0.064 0.000 2.244 60 V HA -0.148 3.971 4.120 -0.000 0.000 0.244 60 V C 1.200 177.380 176.094 0.144 0.000 1.042 60 V CA 0.726 63.080 62.300 0.090 0.000 1.006 60 V CB -0.815 31.069 31.823 0.103 0.000 0.641 60 V HN 0.770 nan 8.190 nan 0.000 0.446 61 Q N 1.057 120.948 119.800 0.151 0.000 2.500 61 Q HA 0.294 4.634 4.340 -0.000 0.000 0.215 61 Q C -2.318 173.822 176.000 0.233 0.000 1.062 61 Q CA -1.903 53.990 55.803 0.149 0.000 0.996 61 Q CB -0.726 28.077 28.738 0.108 0.000 1.239 61 Q HN 0.276 nan 8.270 nan 0.000 0.578 62 P HA -0.158 nan 4.420 nan 0.000 0.259 62 P C -1.178 176.218 177.300 0.161 0.000 1.155 62 P CA 1.038 64.178 63.100 0.067 0.000 0.759 62 P CB 0.218 31.928 31.700 0.017 0.000 0.753 63 H N 1.190 120.311 119.070 0.085 0.000 2.907 63 H HA 0.716 5.272 4.556 -0.000 0.000 0.361 63 H C -0.586 174.793 175.328 0.084 0.000 1.194 63 H CA -0.932 55.185 56.048 0.115 0.000 1.152 63 H CB 2.062 31.883 29.762 0.099 0.000 1.867 63 H HN 0.250 nan 8.280 nan 0.000 0.561 64 E N 0.522 120.844 120.200 0.203 0.000 2.422 64 E HA 0.259 4.609 4.350 -0.000 0.000 0.289 64 E C -2.971 173.701 176.600 0.121 0.000 0.985 64 E CA -1.787 54.679 56.400 0.109 0.000 0.812 64 E CB 2.865 32.599 29.700 0.058 0.000 1.226 64 E HN 0.385 nan 8.360 nan 0.000 0.419 65 P HA 0.264 nan 4.420 nan 0.000 0.269 65 P C -0.270 177.064 177.300 0.057 0.000 1.205 65 P CA 0.661 63.799 63.100 0.063 0.000 0.780 65 P CB 0.497 32.223 31.700 0.044 0.000 0.858 66 G N -0.474 108.350 108.800 0.041 0.000 2.329 66 G HA2 0.481 4.441 3.960 -0.000 0.000 0.308 66 G HA3 0.481 4.441 3.960 -0.000 0.000 0.308 66 G C -1.972 172.938 174.900 0.016 0.000 1.587 66 G CA -0.029 45.092 45.100 0.034 0.000 0.978 66 G HN 0.494 nan 8.290 nan 0.000 0.685 67 A N 0.310 123.132 122.820 0.003 0.000 2.385 67 A HA 0.935 5.255 4.320 -0.000 0.000 0.290 67 A C -0.221 177.344 177.584 -0.031 0.000 1.094 67 A CA 0.259 52.280 52.037 -0.026 0.000 0.729 67 A CB 2.046 21.028 19.000 -0.030 0.000 1.194 67 A HN 1.698 nan 8.150 nan 0.000 0.442 68 T N 0.476 114.996 114.554 -0.055 0.000 2.896 68 T HA 0.696 5.046 4.350 -0.000 0.000 0.297 68 T C -0.762 173.868 174.700 -0.118 0.000 1.108 68 T CA -0.152 61.916 62.100 -0.053 0.000 1.004 68 T CB 1.528 70.388 68.868 -0.013 0.000 1.159 68 T HN 0.483 nan 8.240 nan 0.000 0.499 69 T N 2.682 117.183 114.554 -0.088 0.000 3.155 69 T HA 0.466 4.816 4.350 -0.000 0.000 0.384 69 T C 0.096 174.761 174.700 -0.059 0.000 1.351 69 T CA -0.523 61.508 62.100 -0.115 0.000 1.198 69 T CB 0.044 68.887 68.868 -0.041 0.000 1.106 69 T HN 0.665 nan 8.240 nan 0.000 0.564 70 V N 1.865 121.721 119.914 -0.096 0.000 2.863 70 V HA 0.716 4.836 4.120 -0.000 0.000 0.307 70 V C -2.802 173.286 176.094 -0.009 0.000 1.061 70 V CA -2.873 59.409 62.300 -0.030 0.000 1.024 70 V CB 1.076 32.886 31.823 -0.023 0.000 1.049 70 V HN 0.294 nan 8.190 nan 0.000 0.471 71 P HA 0.245 nan 4.420 nan 0.000 0.269 71 P C 0.249 177.619 177.300 0.116 0.000 1.217 71 P CA 0.707 63.858 63.100 0.087 0.000 0.783 71 P CB 0.822 32.582 31.700 0.099 0.000 0.898 72 A N 2.490 125.376 122.820 0.110 0.000 1.884 72 A HA -0.035 4.284 4.320 -0.000 0.000 0.212 72 A C 2.127 179.829 177.584 0.197 0.000 1.265 72 A CA 0.768 52.886 52.037 0.135 0.000 0.626 72 A CB -0.835 18.212 19.000 0.078 0.000 0.943 72 A HN 0.323 nan 8.150 nan 0.000 0.466 73 R N 0.641 121.228 120.500 0.144 0.000 2.122 73 R HA -0.187 4.153 4.340 -0.000 0.000 0.236 73 R C 2.076 178.482 176.300 0.177 0.000 1.129 73 R CA 2.188 58.383 56.100 0.158 0.000 0.925 73 R CB -0.810 29.551 30.300 0.102 0.000 0.850 73 R HN 0.633 nan 8.270 nan 0.000 0.431 74 K N -0.451 120.026 120.400 0.128 0.000 1.971 74 K HA -0.201 4.119 4.320 -0.000 0.000 0.221 74 K C 2.080 178.718 176.600 0.063 0.000 1.050 74 K CA 1.834 58.166 56.287 0.074 0.000 0.967 74 K CB -0.680 31.864 32.500 0.073 0.000 0.733 74 K HN 0.082 nan 8.250 nan 0.000 0.445 75 F N 1.066 121.017 119.950 0.003 0.000 2.214 75 F HA -0.279 4.248 4.527 -0.000 0.000 0.302 75 F C 1.932 177.750 175.800 0.030 0.000 1.063 75 F CA 1.362 59.359 58.000 -0.005 0.000 1.319 75 F CB -0.154 38.872 39.000 0.043 0.000 1.046 75 F HN 0.083 nan 8.300 nan 0.000 0.505 76 F N 0.721 120.725 119.950 0.090 0.000 2.220 76 F HA -0.023 4.504 4.527 -0.000 0.000 0.290 76 F C 2.220 177.974 175.800 -0.077 0.000 1.080 76 F CA 1.430 59.451 58.000 0.035 0.000 1.318 76 F CB -0.836 38.215 39.000 0.085 0.000 1.063 76 F HN -0.155 nan 8.300 nan 0.000 0.498 77 D N 1.083 121.313 120.400 -0.283 0.000 2.106 77 D HA -0.218 4.422 4.640 -0.000 0.000 0.191 77 D C 2.331 178.367 176.300 -0.440 0.000 0.997 77 D CA 1.873 55.640 54.000 -0.389 0.000 0.834 77 D CB -0.535 40.181 40.800 -0.140 0.000 0.956 77 D HN 0.262 nan 8.370 nan 0.000 0.448 78 I N 1.422 121.722 120.570 -0.450 0.000 2.053 78 I HA -0.327 3.843 4.170 -0.000 0.000 0.236 78 I C 2.787 178.590 176.117 -0.524 0.000 1.038 78 I CA 1.143 62.066 61.300 -0.627 0.000 1.304 78 I CB -0.813 36.593 38.000 -0.990 0.000 1.023 78 I HN 0.094 nan 8.210 nan 0.000 0.395 79 C N -0.022 118.955 119.300 -0.538 0.000 2.419 79 C HA -0.127 4.333 4.460 -0.000 0.000 0.281 79 C C 2.822 177.619 174.990 -0.321 0.000 1.336 79 C CA 0.621 59.412 59.018 -0.379 0.000 1.770 79 C CB -1.299 26.236 27.740 -0.340 0.000 1.929 79 C HN 0.459 nan 8.230 nan 0.000 0.509 80 R N 1.170 121.376 120.500 -0.491 0.000 2.200 80 R HA -0.011 4.329 4.340 -0.000 0.000 0.208 80 R C 1.411 177.537 176.300 -0.290 0.000 1.033 80 R CA 1.173 56.987 56.100 -0.477 0.000 1.000 80 R CB -0.287 29.436 30.300 -0.962 0.000 0.906 80 R HN 0.532 nan 8.270 nan 0.000 0.462 81 G N 1.475 110.115 108.800 -0.267 0.000 4.420 81 G HA2 0.406 4.366 3.960 -0.000 0.000 0.299 81 G HA3 0.406 4.366 3.960 -0.000 0.000 0.299 81 G C -0.494 174.354 174.900 -0.086 0.000 1.343 81 G CA -0.365 44.644 45.100 -0.152 0.000 1.272 81 G HN 0.052 nan 8.290 nan 0.000 0.610 82 L N -0.316 120.860 121.223 -0.078 0.000 2.397 82 L HA 0.514 4.854 4.340 -0.000 0.000 0.251 82 L C -2.129 174.725 176.870 -0.026 0.000 1.064 82 L CA -2.468 52.355 54.840 -0.028 0.000 0.859 82 L CB 3.013 45.059 42.059 -0.021 0.000 1.468 82 L HN -0.057 nan 8.230 nan 0.000 0.411 83 P HA -0.002 nan 4.420 nan 0.000 0.260 83 P C -0.875 176.417 177.300 -0.013 0.000 1.207 83 P CA -0.132 62.961 63.100 -0.011 0.000 0.780 83 P CB -0.060 31.635 31.700 -0.008 0.000 0.789 84 E N 2.717 122.910 120.200 -0.012 0.000 2.311 84 E HA 0.239 4.589 4.350 -0.000 0.000 0.247 84 E C 0.864 177.462 176.600 -0.003 0.000 1.215 84 E CA -0.165 56.232 56.400 -0.006 0.000 0.957 84 E CB -0.834 28.866 29.700 0.001 0.000 1.020 84 E HN 0.720 nan 8.360 nan 0.000 0.461 85 G N 2.053 110.848 108.800 -0.007 0.000 2.485 85 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.181 85 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.181 85 G C 0.287 175.176 174.900 -0.018 0.000 0.999 85 G CA -0.336 44.758 45.100 -0.010 0.000 0.721 85 G HN 0.866 nan 8.290 nan 0.000 0.486 86 A N 0.306 123.115 122.820 -0.017 0.000 2.407 86 A HA 0.687 5.006 4.320 -0.000 0.000 0.248 86 A C 0.239 177.809 177.584 -0.023 0.000 1.082 86 A CA 0.333 52.359 52.037 -0.018 0.000 0.785 86 A CB 0.453 19.445 19.000 -0.013 0.000 1.020 86 A HN 0.285 nan 8.150 nan 0.000 0.489 87 E N -0.011 120.176 120.200 -0.023 0.000 2.283 87 E HA 0.584 4.933 4.350 -0.000 0.000 0.271 87 E C -1.064 175.523 176.600 -0.021 0.000 1.031 87 E CA -0.081 56.306 56.400 -0.023 0.000 0.868 87 E CB 1.075 30.762 29.700 -0.021 0.000 1.094 87 E HN 0.425 nan 8.360 nan 0.000 0.401 88 I N 1.398 121.957 120.570 -0.019 0.000 2.418 88 I HA 0.474 4.644 4.170 -0.000 0.000 0.287 88 I C -0.704 175.347 176.117 -0.110 0.000 1.008 88 I CA -0.619 60.654 61.300 -0.045 0.000 1.104 88 I CB 1.936 39.913 38.000 -0.037 0.000 1.264 88 I HN 0.434 nan 8.210 nan 0.000 0.438 89 A N 6.408 129.148 122.820 -0.134 0.000 2.277 89 A HA 0.788 5.108 4.320 -0.000 0.000 0.318 89 A C -0.647 176.783 177.584 -0.256 0.000 1.339 89 A CA -0.538 51.378 52.037 -0.202 0.000 0.875 89 A CB 0.543 19.479 19.000 -0.108 0.000 1.158 89 A HN 0.449 nan 8.150 nan 0.000 0.514 90 V N 3.682 123.289 119.914 -0.512 0.000 2.483 90 V HA 0.625 4.744 4.120 -0.000 0.000 0.295 90 V C -0.084 175.857 176.094 -0.255 0.000 1.035 90 V CA -0.291 61.775 62.300 -0.390 0.000 0.896 90 V CB 1.440 32.938 31.823 -0.543 0.000 0.986 90 V HN 1.024 nan 8.190 nan 0.000 0.447 91 Q N 4.087 123.839 119.800 -0.081 0.000 2.284 91 Q HA 0.569 4.909 4.340 -0.000 0.000 0.269 91 Q C -1.444 174.568 176.000 0.021 0.000 1.026 91 Q CA -0.979 54.813 55.803 -0.019 0.000 0.831 91 Q CB 2.116 30.840 28.738 -0.023 0.000 1.322 91 Q HN 0.568 nan 8.270 nan 0.000 0.419 92 L N 2.450 123.697 121.223 0.040 0.000 2.515 92 L HA 0.220 4.560 4.340 -0.000 0.000 0.281 92 L C -0.374 176.514 176.870 0.030 0.000 1.131 92 L CA 0.796 55.661 54.840 0.042 0.000 0.905 92 L CB 0.463 42.549 42.059 0.045 0.000 1.246 92 L HN 0.860 nan 8.230 nan 0.000 0.463 93 E N 4.565 124.782 120.200 0.029 0.000 1.998 93 E HA 0.359 4.709 4.350 -0.000 0.000 0.257 93 E C 1.262 177.876 176.600 0.023 0.000 1.038 93 E CA 0.453 56.867 56.400 0.023 0.000 0.869 93 E CB -0.021 29.691 29.700 0.021 0.000 1.135 93 E HN 0.970 nan 8.360 nan 0.000 0.430 94 G N 4.716 113.528 108.800 0.021 0.000 4.293 94 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.222 94 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.222 94 G C 0.787 175.700 174.900 0.022 0.000 1.452 94 G CA 1.068 46.179 45.100 0.019 0.000 1.312 94 G HN 0.621 nan 8.290 nan 0.000 0.709 95 E N -0.630 119.585 120.200 0.025 0.000 2.948 95 E HA 0.246 4.596 4.350 -0.000 0.000 0.186 95 E C 0.008 176.629 176.600 0.034 0.000 0.951 95 E CA -0.456 55.960 56.400 0.027 0.000 1.308 95 E CB 1.012 30.726 29.700 0.024 0.000 1.037 95 E HN 0.263 nan 8.360 nan 0.000 0.469 96 R N 0.606 121.129 120.500 0.037 0.000 2.808 96 R HA 0.478 4.817 4.340 -0.000 0.000 0.272 96 R C -0.921 175.414 176.300 0.057 0.000 0.995 96 R CA -1.040 55.089 56.100 0.048 0.000 0.917 96 R CB 1.203 31.530 30.300 0.045 0.000 1.217 96 R HN 0.020 nan 8.270 nan 0.000 0.471 97 M N 2.716 122.363 119.600 0.079 0.000 2.208 97 M HA 0.298 4.778 4.480 -0.000 0.000 0.352 97 M C -1.115 175.245 176.300 0.100 0.000 1.137 97 M CA -0.342 55.017 55.300 0.100 0.000 1.091 97 M CB 0.304 32.994 32.600 0.149 0.000 1.309 97 M HN 0.223 nan 8.290 nan 0.000 0.408 98 L N 5.135 126.397 121.223 0.065 0.000 2.418 98 L HA 0.344 4.684 4.340 -0.000 0.000 0.274 98 L C -0.322 176.573 176.870 0.041 0.000 1.135 98 L CA 0.055 54.926 54.840 0.052 0.000 0.870 98 L CB 0.200 42.272 42.059 0.022 0.000 1.154 98 L HN 0.428 nan 8.230 nan 0.000 0.462 99 V N 5.386 125.347 119.914 0.077 0.000 3.019 99 V HA 0.630 4.749 4.120 -0.000 0.000 0.317 99 V C -0.039 176.095 176.094 0.067 0.000 1.094 99 V CA -0.989 61.350 62.300 0.066 0.000 1.000 99 V CB 2.655 34.548 31.823 0.117 0.000 1.060 99 V HN 0.701 nan 8.190 nan 0.000 0.443 100 R N 0.985 121.504 120.500 0.030 0.000 2.772 100 R HA 0.328 4.667 4.340 -0.000 0.000 0.288 100 R C -1.045 175.258 176.300 0.005 0.000 1.365 100 R CA -0.198 55.905 56.100 0.005 0.000 1.023 100 R CB 1.688 31.969 30.300 -0.030 0.000 1.261 100 R HN 0.656 nan 8.270 nan 0.000 0.422 101 S N 1.865 117.585 115.700 0.033 0.000 2.790 101 S HA 0.475 4.945 4.470 -0.000 0.000 0.202 101 S C 0.901 175.496 174.600 -0.008 0.000 1.383 101 S CA 0.638 58.852 58.200 0.023 0.000 1.026 101 S CB 0.384 63.628 63.200 0.073 0.000 1.253 101 S HN 0.949 nan 8.310 nan 0.000 0.489 102 G N 4.253 113.040 108.800 -0.022 0.000 4.315 102 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.280 102 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.280 102 G C 0.486 175.359 174.900 -0.045 0.000 1.649 102 G CA 0.054 45.136 45.100 -0.030 0.000 1.108 102 G HN 0.526 nan 8.290 nan 0.000 0.667 103 R N 0.369 120.831 120.500 -0.063 0.000 2.526 103 R HA 0.339 4.679 4.340 -0.000 0.000 0.346 103 R C 0.626 176.840 176.300 -0.144 0.000 0.926 103 R CA 0.650 56.698 56.100 -0.086 0.000 1.147 103 R CB 0.252 30.507 30.300 -0.074 0.000 1.629 103 R HN 0.386 nan 8.270 nan 0.000 0.516 104 S N 3.494 119.103 115.700 -0.152 0.000 4.120 104 S HA 0.152 4.622 4.470 -0.000 0.000 0.215 104 S C 0.353 174.683 174.600 -0.450 0.000 1.347 104 S CA -0.236 57.789 58.200 -0.291 0.000 0.889 104 S CB -0.322 62.795 63.200 -0.138 0.000 1.585 104 S HN 0.127 nan 8.310 nan 0.000 0.447 105 R N 1.180 121.420 120.500 -0.433 0.000 2.312 105 R HA 0.630 4.970 4.340 -0.000 0.000 0.311 105 R C -1.044 174.986 176.300 -0.450 0.000 1.004 105 R CA -0.461 55.454 56.100 -0.308 0.000 0.902 105 R CB 0.455 30.676 30.300 -0.131 0.000 1.073 105 R HN 0.202 nan 8.270 nan 0.000 0.457 106 F N 0.160 120.080 119.950 -0.050 0.000 2.585 106 F HA 0.571 5.098 4.527 -0.000 0.000 0.350 106 F C 0.524 176.313 175.800 -0.018 0.000 1.074 106 F CA -1.374 56.604 58.000 -0.036 0.000 1.032 106 F CB 1.689 40.660 39.000 -0.049 0.000 1.330 106 F HN 0.470 nan 8.300 nan 0.000 0.495 107 S N 0.924 116.755 115.700 0.219 0.000 2.720 107 S HA 0.651 5.121 4.470 -0.000 0.000 0.278 107 S C -1.419 173.255 174.600 0.123 0.000 1.172 107 S CA -0.492 57.786 58.200 0.130 0.000 1.019 107 S CB 0.308 63.555 63.200 0.079 0.000 1.049 107 S HN 0.560 nan 8.310 nan 0.000 0.483 108 L N 3.957 125.252 121.223 0.119 0.000 2.309 108 L HA 0.543 4.883 4.340 -0.000 0.000 0.282 108 L C 0.542 177.465 176.870 0.088 0.000 1.036 108 L CA -0.748 54.159 54.840 0.111 0.000 0.806 108 L CB 2.021 44.170 42.059 0.150 0.000 1.220 108 L HN 0.769 nan 8.230 nan 0.000 0.429 109 S N 0.772 116.517 115.700 0.075 0.000 2.531 109 S HA 0.439 4.909 4.470 -0.000 0.000 0.279 109 S C -0.026 174.609 174.600 0.058 0.000 1.305 109 S CA -0.646 57.589 58.200 0.059 0.000 1.058 109 S CB 0.719 63.950 63.200 0.052 0.000 0.899 109 S HN 0.690 nan 8.310 nan 0.000 0.493 110 T N 0.718 115.301 114.554 0.048 0.000 2.916 110 T HA 0.625 4.974 4.350 -0.000 0.000 0.298 110 T C -0.704 174.017 174.700 0.034 0.000 1.031 110 T CA -1.002 61.122 62.100 0.040 0.000 0.993 110 T CB 0.670 69.559 68.868 0.036 0.000 1.045 110 T HN 0.375 nan 8.240 nan 0.000 0.454 111 L N 3.707 124.951 121.223 0.036 0.000 2.379 111 L HA 0.573 4.913 4.340 -0.000 0.000 0.269 111 L C -1.981 174.910 176.870 0.035 0.000 1.084 111 L CA -2.214 52.650 54.840 0.040 0.000 0.802 111 L CB 0.173 42.264 42.059 0.054 0.000 1.175 111 L HN 0.507 nan 8.230 nan 0.000 0.448 112 P HA -0.034 nan 4.420 nan 0.000 0.267 112 P C -0.245 177.080 177.300 0.041 0.000 1.200 112 P CA -0.124 62.995 63.100 0.031 0.000 0.772 112 P CB 0.789 32.508 31.700 0.033 0.000 0.855 113 A N 2.783 125.614 122.820 0.017 0.000 2.238 113 A HA 0.195 4.515 4.320 -0.000 0.000 0.208 113 A C 1.915 179.537 177.584 0.063 0.000 1.177 113 A CA 0.946 52.988 52.037 0.009 0.000 0.804 113 A CB -0.834 18.132 19.000 -0.056 0.000 0.823 113 A HN 0.572 nan 8.150 nan 0.000 0.482 114 A N -0.885 121.967 122.820 0.054 0.000 2.251 114 A HA 0.189 4.509 4.320 -0.000 0.000 0.209 114 A C 0.995 178.620 177.584 0.067 0.000 1.187 114 A CA 0.955 53.025 52.037 0.054 0.000 0.823 114 A CB -0.077 18.943 19.000 0.035 0.000 0.846 114 A HN 0.287 nan 8.150 nan 0.000 0.486 115 D N -2.121 118.336 120.400 0.095 0.000 2.474 115 D HA 0.187 4.827 4.640 -0.000 0.000 0.213 115 D C -0.192 176.185 176.300 0.127 0.000 1.120 115 D CA -0.244 53.808 54.000 0.087 0.000 0.836 115 D CB 0.051 40.893 40.800 0.070 0.000 1.019 115 D HN 0.313 nan 8.370 nan 0.000 0.507 116 F N 3.413 123.358 119.950 -0.008 0.000 2.572 116 F HA 0.200 4.726 4.527 -0.000 0.000 0.370 116 F C -1.657 174.136 175.800 -0.011 0.000 1.103 116 F CA -1.545 56.448 58.000 -0.011 0.000 1.286 116 F CB 0.787 39.778 39.000 -0.015 0.000 1.105 116 F HN -0.161 nan 8.300 nan 0.000 0.583 117 P HA 0.076 nan 4.420 nan 0.000 0.207 117 P C -1.052 176.032 177.300 -0.361 0.000 1.873 117 P CA -0.409 62.502 63.100 -0.315 0.000 1.100 117 P CB 0.186 31.712 31.700 -0.290 0.000 1.831 118 N N 2.759 121.381 118.700 -0.130 0.000 2.513 118 N HA 0.060 4.800 4.740 -0.000 0.000 0.268 118 N C 0.412 175.905 175.510 -0.028 0.000 1.180 118 N CA -0.278 52.765 53.050 -0.012 0.000 0.948 118 N CB 0.705 39.295 38.487 0.172 0.000 1.083 118 N HN 0.265 nan 8.380 nan 0.000 0.455 119 L N 3.160 124.362 121.223 -0.035 0.000 3.036 119 L HA -0.113 4.227 4.340 -0.000 0.000 0.304 119 L C -0.042 176.850 176.870 0.037 0.000 1.203 119 L CA 0.148 54.973 54.840 -0.025 0.000 1.194 119 L CB -1.205 40.830 42.059 -0.040 0.000 1.517 119 L HN 0.408 nan 8.230 nan 0.000 0.423 120 D N 2.143 122.558 120.400 0.025 0.000 3.061 120 D HA -0.136 4.503 4.640 -0.000 0.000 0.226 120 D C 0.686 177.047 176.300 0.101 0.000 1.168 120 D CA 0.685 54.712 54.000 0.046 0.000 0.822 120 D CB 0.112 40.929 40.800 0.028 0.000 1.152 120 D HN 0.353 nan 8.370 nan 0.000 0.555 121 D N 1.663 122.122 120.400 0.098 0.000 2.505 121 D HA -0.047 4.592 4.640 -0.000 0.000 0.229 121 D C -0.026 176.373 176.300 0.165 0.000 1.215 121 D CA 0.516 54.592 54.000 0.128 0.000 0.880 121 D CB 0.411 41.197 40.800 -0.022 0.000 1.228 121 D HN 0.477 nan 8.370 nan 0.000 0.497 122 W N 1.209 122.482 121.300 -0.046 0.000 3.039 122 W HA 0.367 5.027 4.660 -0.000 0.000 0.354 122 W C -1.000 175.499 176.519 -0.034 0.000 1.206 122 W CA -0.834 56.488 57.345 -0.038 0.000 1.134 122 W CB -0.006 29.427 29.460 -0.044 0.000 1.493 122 W HN 0.133 nan 8.180 nan 0.000 0.591 123 Q N 2.108 121.780 119.800 -0.213 0.000 2.361 123 Q HA 0.285 4.625 4.340 -0.000 0.000 0.250 123 Q C 0.044 175.736 176.000 -0.513 0.000 1.023 123 Q CA 0.105 55.682 55.803 -0.376 0.000 0.915 123 Q CB 0.937 29.634 28.738 -0.068 0.000 1.238 123 Q HN 0.458 nan 8.270 nan 0.000 0.451 124 S N 3.598 118.811 115.700 -0.812 0.000 2.558 124 S HA 0.004 4.474 4.470 -0.000 0.000 0.288 124 S C 0.200 174.778 174.600 -0.037 0.000 1.318 124 S CA 0.308 58.256 58.200 -0.421 0.000 1.056 124 S CB 0.377 63.381 63.200 -0.326 0.000 0.853 124 S HN 0.776 nan 8.310 nan 0.000 0.505 125 E N 1.916 122.201 120.200 0.141 0.000 2.676 125 E HA 0.344 4.693 4.350 -0.000 0.000 0.225 125 E C -0.702 175.985 176.600 0.144 0.000 0.944 125 E CA -0.157 56.326 56.400 0.138 0.000 1.156 125 E CB 1.469 31.280 29.700 0.186 0.000 1.117 125 E HN 0.355 nan 8.360 nan 0.000 0.523 126 V N 1.220 121.227 119.914 0.155 0.000 3.279 126 V HA 0.390 4.510 4.120 -0.000 0.000 0.281 126 V C -2.237 173.942 176.094 0.142 0.000 1.601 126 V CA -0.614 61.789 62.300 0.173 0.000 1.044 126 V CB 2.359 34.333 31.823 0.252 0.000 1.205 126 V HN 0.311 nan 8.190 nan 0.000 0.464 127 E N 3.349 123.645 120.200 0.160 0.000 2.392 127 E HA 0.789 5.139 4.350 -0.000 0.000 0.281 127 E C -1.315 175.381 176.600 0.159 0.000 1.088 127 E CA -0.511 55.903 56.400 0.024 0.000 0.850 127 E CB 1.781 31.468 29.700 -0.021 0.000 1.267 127 E HN 1.842 nan 8.360 nan 0.000 0.438 128 F N -1.963 117.986 119.950 -0.002 0.000 3.032 128 F HA 0.760 5.287 4.527 -0.000 0.000 0.331 128 F C -1.525 174.264 175.800 -0.020 0.000 1.125 128 F CA -0.687 57.310 58.000 -0.006 0.000 0.873 128 F CB 0.832 39.840 39.000 0.015 0.000 1.374 128 F HN 0.541 nan 8.300 nan 0.000 0.452 129 T N 2.950 117.684 114.554 0.300 0.000 2.888 129 T HA 0.915 5.265 4.350 -0.000 0.000 0.288 129 T C -1.558 173.311 174.700 0.283 0.000 1.063 129 T CA -0.544 61.647 62.100 0.151 0.000 1.010 129 T CB 1.934 70.830 68.868 0.047 0.000 1.214 129 T HN 1.577 nan 8.240 nan 0.000 0.533 130 L N -1.888 119.437 121.223 0.170 0.000 3.546 130 L HA 0.471 4.811 4.340 -0.000 0.000 0.258 130 L C -3.592 173.341 176.870 0.105 0.000 0.984 130 L CA -1.750 53.182 54.840 0.153 0.000 1.078 130 L CB -0.310 41.880 42.059 0.218 0.000 1.801 130 L HN 0.364 nan 8.230 nan 0.000 0.497 131 P HA 0.043 nan 4.420 nan 0.000 0.267 131 P C 0.742 178.084 177.300 0.070 0.000 1.175 131 P CA 0.486 63.622 63.100 0.060 0.000 0.763 131 P CB 0.642 32.371 31.700 0.049 0.000 0.795 132 Q N 2.688 122.525 119.800 0.062 0.000 1.948 132 Q HA -0.256 4.084 4.340 -0.000 0.000 0.205 132 Q C 2.161 178.201 176.000 0.066 0.000 0.992 132 Q CA 1.992 57.835 55.803 0.067 0.000 0.849 132 Q CB -0.942 27.831 28.738 0.059 0.000 0.918 132 Q HN 0.583 nan 8.270 nan 0.000 0.421 133 A N 0.827 123.679 122.820 0.053 0.000 2.001 133 A HA -0.310 4.010 4.320 -0.000 0.000 0.224 133 A C 2.288 179.903 177.584 0.051 0.000 1.203 133 A CA 2.480 54.546 52.037 0.048 0.000 0.667 133 A CB -1.274 17.749 19.000 0.039 0.000 0.823 133 A HN 0.445 nan 8.150 nan 0.000 0.473 134 T N -0.934 113.654 114.554 0.057 0.000 2.701 134 T HA -0.090 4.260 4.350 -0.000 0.000 0.263 134 T C 1.885 176.630 174.700 0.076 0.000 1.040 134 T CA 1.465 63.599 62.100 0.057 0.000 1.147 134 T CB -0.226 68.677 68.868 0.059 0.000 0.865 134 T HN 0.381 nan 8.240 nan 0.000 0.426 135 M N 1.210 120.873 119.600 0.105 0.000 2.539 135 M HA -0.006 4.474 4.480 -0.000 0.000 0.261 135 M C 1.921 178.294 176.300 0.122 0.000 1.069 135 M CA 1.271 56.657 55.300 0.144 0.000 1.081 135 M CB -0.552 32.147 32.600 0.165 0.000 1.412 135 M HN 0.196 nan 8.290 nan 0.000 0.482 136 K N 0.021 120.473 120.400 0.086 0.000 1.991 136 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 136 K C 1.984 178.618 176.600 0.056 0.000 1.038 136 K CA 1.218 57.547 56.287 0.069 0.000 0.943 136 K CB -0.259 32.273 32.500 0.054 0.000 0.736 136 K HN 0.077 nan 8.250 nan 0.000 0.440 137 R N 1.465 121.993 120.500 0.047 0.000 2.140 137 R HA -0.158 4.182 4.340 -0.000 0.000 0.250 137 R C 2.126 178.438 176.300 0.020 0.000 1.150 137 R CA 1.859 57.981 56.100 0.037 0.000 0.966 137 R CB -1.115 29.205 30.300 0.033 0.000 0.869 137 R HN 0.412 nan 8.270 nan 0.000 0.445 138 L N -0.326 120.902 121.223 0.010 0.000 2.081 138 L HA -0.222 4.117 4.340 -0.000 0.000 0.212 138 L C 2.386 179.209 176.870 -0.078 0.000 1.080 138 L CA 1.624 56.437 54.840 -0.046 0.000 0.754 138 L CB -0.369 41.669 42.059 -0.035 0.000 0.893 138 L HN 0.287 nan 8.230 nan 0.000 0.433 139 I N -0.750 119.812 120.570 -0.014 0.000 2.185 139 I HA -0.234 3.936 4.170 -0.000 0.000 0.235 139 I C 2.393 178.507 176.117 -0.005 0.000 1.069 139 I CA 0.992 62.283 61.300 -0.015 0.000 1.354 139 I CB -0.405 37.630 38.000 0.057 0.000 1.093 139 I HN 0.170 nan 8.210 nan 0.000 0.411 140 E N 1.096 121.318 120.200 0.037 0.000 2.172 140 E HA -0.343 4.007 4.350 -0.000 0.000 0.213 140 E C 2.104 178.773 176.600 0.115 0.000 1.051 140 E CA 1.786 58.231 56.400 0.075 0.000 0.860 140 E CB -0.359 29.385 29.700 0.072 0.000 0.755 140 E HN 0.567 nan 8.360 nan 0.000 0.462 141 A N 0.343 123.214 122.820 0.085 0.000 2.178 141 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 141 A C 2.132 179.769 177.584 0.088 0.000 1.157 141 A CA 1.976 54.102 52.037 0.148 0.000 0.689 141 A CB -0.357 18.690 19.000 0.079 0.000 0.787 141 A HN 0.443 nan 8.150 nan 0.000 0.465 142 T N -5.071 109.416 114.554 -0.112 0.000 2.993 142 T HA 0.082 4.432 4.350 -0.000 0.000 0.260 142 T C 1.600 176.035 174.700 -0.442 0.000 0.939 142 T CA 0.651 62.547 62.100 -0.339 0.000 0.886 142 T CB -0.345 68.351 68.868 -0.288 0.000 1.209 142 T HN 0.337 nan 8.240 nan 0.000 0.518 143 Q N 1.535 121.201 119.800 -0.223 0.000 2.133 143 Q HA -0.199 4.141 4.340 -0.000 0.000 0.208 143 Q C 1.858 177.800 176.000 -0.096 0.000 0.991 143 Q CA 2.585 58.320 55.803 -0.112 0.000 0.867 143 Q CB -0.822 27.921 28.738 0.007 0.000 0.911 143 Q HN 0.789 nan 8.270 nan 0.000 0.417 144 F N -1.175 118.803 119.950 0.047 0.000 2.451 144 F HA 0.147 4.674 4.527 -0.000 0.000 0.299 144 F C 1.865 177.701 175.800 0.059 0.000 1.101 144 F CA 0.916 58.945 58.000 0.049 0.000 1.436 144 F CB -0.692 38.326 39.000 0.029 0.000 1.074 144 F HN 0.007 nan 8.300 nan 0.000 0.553 145 S N 0.744 116.144 115.700 -0.500 0.000 2.575 145 S HA 0.280 4.750 4.470 -0.000 0.000 0.215 145 S C 0.661 175.217 174.600 -0.073 0.000 0.966 145 S CA -0.585 57.475 58.200 -0.233 0.000 0.911 145 S CB -0.609 62.340 63.200 -0.418 0.000 0.780 145 S HN 0.372 nan 8.310 nan 0.000 0.514 146 M N 1.778 121.357 119.600 -0.036 0.000 2.146 146 M HA 0.645 5.125 4.480 -0.000 0.000 0.357 146 M C 0.243 176.587 176.300 0.073 0.000 1.261 146 M CA -0.626 54.690 55.300 0.028 0.000 1.106 146 M CB 0.730 33.346 32.600 0.026 0.000 1.612 146 M HN 0.034 nan 8.290 nan 0.000 0.470 147 A N 2.187 125.049 122.820 0.070 0.000 2.567 147 A HA 0.000 4.320 4.320 -0.000 0.000 0.236 147 A C -0.345 177.303 177.584 0.107 0.000 1.088 147 A CA 0.327 52.416 52.037 0.087 0.000 0.776 147 A CB 0.020 19.044 19.000 0.040 0.000 1.033 147 A HN 0.940 nan 8.150 nan 0.000 0.513 148 H N 0.772 119.868 119.070 0.044 0.000 2.906 148 H HA 0.281 4.837 4.556 -0.000 0.000 0.324 148 H C -0.442 174.903 175.328 0.029 0.000 0.973 148 H CA 0.211 56.282 56.048 0.039 0.000 1.321 148 H CB 0.659 30.448 29.762 0.044 0.000 1.535 148 H HN 0.886 nan 8.280 nan 0.000 0.518 149 Q N 2.040 121.830 119.800 -0.017 0.000 2.475 149 Q HA -0.201 4.139 4.340 -0.000 0.000 0.280 149 Q C -0.498 175.525 176.000 0.038 0.000 1.234 149 Q CA 0.879 56.703 55.803 0.036 0.000 0.873 149 Q CB -0.899 27.918 28.738 0.132 0.000 1.256 149 Q HN 0.607 nan 8.270 nan 0.000 0.475 150 D N -0.138 120.265 120.400 0.005 0.000 2.302 150 D HA 0.184 4.824 4.640 -0.000 0.000 0.248 150 D C 1.059 177.328 176.300 -0.052 0.000 1.094 150 D CA -0.174 53.812 54.000 -0.023 0.000 0.897 150 D CB 1.683 42.444 40.800 -0.065 0.000 1.200 150 D HN -0.027 nan 8.370 nan 0.000 0.429 151 V N 3.924 123.811 119.914 -0.045 0.000 2.720 151 V HA -0.147 3.973 4.120 -0.000 0.000 0.256 151 V C 1.359 177.379 176.094 -0.123 0.000 1.082 151 V CA 1.302 63.583 62.300 -0.033 0.000 1.101 151 V CB -0.397 31.419 31.823 -0.011 0.000 0.693 151 V HN 0.412 nan 8.190 nan 0.000 0.479 152 R N 0.562 120.889 120.500 -0.289 0.000 3.266 152 R HA 0.101 4.441 4.340 -0.000 0.000 0.224 152 R C 1.399 177.134 176.300 -0.941 0.000 1.525 152 R CA -0.236 55.426 56.100 -0.729 0.000 1.364 152 R CB -0.247 29.634 30.300 -0.699 0.000 1.276 152 R HN 0.664 nan 8.270 nan 0.000 0.660 153 Y N 0.269 120.304 120.300 -0.442 0.000 2.283 153 Y HA -0.359 4.191 4.550 -0.000 0.000 0.285 153 Y C 1.249 177.031 175.900 -0.197 0.000 1.176 153 Y CA 1.041 58.995 58.100 -0.243 0.000 1.229 153 Y CB -0.922 37.488 38.460 -0.082 0.000 0.975 153 Y HN 0.477 nan 8.280 nan 0.000 0.537 154 Y N -0.754 119.429 120.300 -0.194 0.000 2.421 154 Y HA 0.069 4.619 4.550 -0.000 0.000 0.292 154 Y C 1.864 177.881 175.900 0.195 0.000 1.136 154 Y CA 0.377 58.523 58.100 0.076 0.000 1.255 154 Y CB -1.043 37.430 38.460 0.021 0.000 0.991 154 Y HN 0.187 nan 8.280 nan 0.000 0.552 155 L N 0.585 121.732 121.223 -0.127 0.000 2.313 155 L HA -0.066 4.273 4.340 -0.000 0.000 0.214 155 L C 1.046 177.966 176.870 0.083 0.000 1.119 155 L CA 0.544 55.419 54.840 0.058 0.000 0.809 155 L CB -0.464 41.531 42.059 -0.107 0.000 0.933 155 L HN 0.257 nan 8.230 nan 0.000 0.449 156 N N 1.102 119.814 118.700 0.021 0.000 2.617 156 N HA 0.023 4.763 4.740 -0.000 0.000 0.198 156 N C 0.532 176.065 175.510 0.039 0.000 1.317 156 N CA 0.437 53.493 53.050 0.010 0.000 0.892 156 N CB 0.191 38.667 38.487 -0.018 0.000 1.041 156 N HN 0.313 nan 8.380 nan 0.000 0.450 157 G N -0.556 108.301 108.800 0.095 0.000 2.704 157 G HA2 0.461 4.421 3.960 -0.000 0.000 0.293 157 G HA3 0.461 4.421 3.960 -0.000 0.000 0.293 157 G C -1.047 173.888 174.900 0.058 0.000 1.421 157 G CA -0.733 44.411 45.100 0.073 0.000 0.870 157 G HN 0.075 nan 8.290 nan 0.000 0.492 158 M N 1.315 120.925 119.600 0.017 0.000 2.255 158 M HA 0.653 5.133 4.480 -0.000 0.000 0.336 158 M C -0.636 175.543 176.300 -0.201 0.000 1.135 158 M CA -0.659 54.586 55.300 -0.090 0.000 1.145 158 M CB 1.325 33.875 32.600 -0.083 0.000 1.473 158 M HN 0.537 nan 8.290 nan 0.000 0.462 159 L N 3.260 124.185 121.223 -0.496 0.000 2.344 159 L HA 0.625 4.965 4.340 -0.000 0.000 0.272 159 L C -1.869 174.821 176.870 -0.300 0.000 1.035 159 L CA -0.491 54.040 54.840 -0.515 0.000 0.807 159 L CB 1.155 42.596 42.059 -1.030 0.000 1.237 159 L HN 0.708 nan 8.230 nan 0.000 0.442 160 F N 1.862 121.684 119.950 -0.214 0.000 2.556 160 F HA 0.509 5.035 4.527 -0.000 0.000 0.314 160 F C -0.548 175.197 175.800 -0.091 0.000 1.106 160 F CA -0.390 57.541 58.000 -0.114 0.000 0.911 160 F CB 2.012 40.977 39.000 -0.059 0.000 1.190 160 F HN 0.520 nan 8.300 nan 0.000 0.448 161 E N -0.079 120.177 120.200 0.093 0.000 2.372 161 E HA 0.675 5.025 4.350 -0.000 0.000 0.279 161 E C -1.685 174.946 176.600 0.052 0.000 0.946 161 E CA -1.193 55.250 56.400 0.071 0.000 0.769 161 E CB 2.274 32.004 29.700 0.049 0.000 1.230 161 E HN 0.428 nan 8.360 nan 0.000 0.442 162 T N -0.459 114.127 114.554 0.053 0.000 2.848 162 T HA 0.633 4.983 4.350 -0.000 0.000 0.285 162 T C -0.749 173.957 174.700 0.011 0.000 0.995 162 T CA -0.842 61.254 62.100 -0.008 0.000 0.970 162 T CB 1.419 70.249 68.868 -0.063 0.000 0.976 162 T HN 0.698 nan 8.240 nan 0.000 0.441 163 E N 1.926 122.119 120.200 -0.012 0.000 2.335 163 E HA 0.590 4.940 4.350 -0.000 0.000 0.280 163 E C 0.417 177.006 176.600 -0.019 0.000 0.918 163 E CA -0.838 55.563 56.400 0.002 0.000 0.765 163 E CB 1.171 30.885 29.700 0.023 0.000 1.218 163 E HN 1.268 nan 8.360 nan 0.000 0.425 164 G N 2.863 111.653 108.800 -0.018 0.000 2.527 164 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.268 164 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.268 164 G C 0.056 174.927 174.900 -0.047 0.000 1.175 164 G CA 0.292 45.378 45.100 -0.025 0.000 0.962 164 G HN 0.646 nan 8.290 nan 0.000 0.560 165 E N 1.245 121.413 120.200 -0.053 0.000 2.989 165 E HA 0.317 4.667 4.350 -0.000 0.000 0.207 165 E C -0.033 176.514 176.600 -0.088 0.000 0.989 165 E CA -0.021 56.334 56.400 -0.076 0.000 1.186 165 E CB 0.895 30.565 29.700 -0.050 0.000 1.141 165 E HN 0.463 nan 8.360 nan 0.000 0.454 166 E N 1.457 121.603 120.200 -0.090 0.000 2.234 166 E HA 0.362 4.712 4.350 -0.000 0.000 0.266 166 E C -1.610 174.926 176.600 -0.106 0.000 0.877 166 E CA -0.878 55.472 56.400 -0.083 0.000 0.758 166 E CB 1.687 31.357 29.700 -0.050 0.000 1.170 166 E HN -0.010 nan 8.360 nan 0.000 0.415 167 L N 4.754 125.912 121.223 -0.109 0.000 2.313 167 L HA 0.540 4.880 4.340 -0.000 0.000 0.283 167 L C -1.144 175.680 176.870 -0.076 0.000 1.013 167 L CA -0.247 54.540 54.840 -0.089 0.000 0.816 167 L CB 0.987 43.001 42.059 -0.074 0.000 1.236 167 L HN 0.569 nan 8.230 nan 0.000 0.419 168 R N 2.156 122.602 120.500 -0.091 0.000 2.533 168 R HA 0.735 5.074 4.340 -0.000 0.000 0.288 168 R C -1.305 174.835 176.300 -0.267 0.000 1.039 168 R CA -0.363 55.633 56.100 -0.174 0.000 0.909 168 R CB 1.418 31.610 30.300 -0.180 0.000 1.195 168 R HN 0.665 nan 8.270 nan 0.000 0.438 169 T N -0.167 114.153 114.554 -0.389 0.000 2.943 169 T HA 0.630 4.980 4.350 -0.000 0.000 0.284 169 T C -0.032 174.422 174.700 -0.411 0.000 1.015 169 T CA -0.552 61.212 62.100 -0.560 0.000 1.042 169 T CB 1.836 70.228 68.868 -0.793 0.000 1.055 169 T HN 0.845 nan 8.240 nan 0.000 0.500 170 V N -0.898 118.805 119.914 -0.353 0.000 2.752 170 V HA 0.859 4.979 4.120 -0.000 0.000 0.302 170 V C -0.888 175.176 176.094 -0.050 0.000 1.133 170 V CA -0.632 61.549 62.300 -0.198 0.000 0.919 170 V CB 1.035 32.807 31.823 -0.084 0.000 1.026 170 V HN 1.531 nan 8.190 nan 0.000 0.429 171 A N 3.927 126.725 122.820 -0.037 0.000 2.356 171 A HA 1.020 5.340 4.320 -0.000 0.000 0.323 171 A C -0.058 177.563 177.584 0.061 0.000 1.119 171 A CA -0.265 51.802 52.037 0.051 0.000 0.790 171 A CB 2.081 21.018 19.000 -0.104 0.000 1.273 171 A HN 2.236 nan 8.150 nan 0.000 0.452 172 T N -0.121 114.485 114.554 0.086 0.000 3.933 172 T HA 0.374 4.723 4.350 -0.000 0.000 0.379 172 T C -1.084 173.598 174.700 -0.031 0.000 1.232 172 T CA 0.085 62.175 62.100 -0.016 0.000 1.122 172 T CB 0.747 69.566 68.868 -0.082 0.000 1.239 172 T HN 0.763 nan 8.240 nan 0.000 0.475 173 D N 2.652 123.038 120.400 -0.023 0.000 2.325 173 D HA 0.345 4.985 4.640 -0.000 0.000 0.225 173 D C 1.599 177.885 176.300 -0.024 0.000 1.096 173 D CA 0.527 54.534 54.000 0.013 0.000 0.844 173 D CB -0.224 40.632 40.800 0.093 0.000 0.925 173 D HN 1.346 nan 8.370 nan 0.000 0.513 174 G N 0.004 108.733 108.800 -0.119 0.000 2.160 174 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.244 174 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.244 174 G C 0.516 175.136 174.900 -0.466 0.000 1.022 174 G CA 0.561 45.517 45.100 -0.241 0.000 0.741 174 G HN 0.527 nan 8.290 nan 0.000 0.508 175 H N -1.318 117.690 119.070 -0.104 0.000 2.192 175 H HA 0.111 4.667 4.556 -0.000 0.000 0.176 175 H C 1.353 176.548 175.328 -0.223 0.000 0.901 175 H CA 1.168 57.145 56.048 -0.117 0.000 0.923 175 H CB 0.699 30.390 29.762 -0.119 0.000 1.057 175 H HN 0.617 nan 8.280 nan 0.000 0.394 176 R N 0.828 121.203 120.500 -0.209 0.000 2.854 176 R HA 0.700 5.040 4.340 -0.000 0.000 0.271 176 R C -1.226 175.015 176.300 -0.097 0.000 0.994 176 R CA -0.781 55.198 56.100 -0.201 0.000 0.945 176 R CB 1.965 32.048 30.300 -0.361 0.000 1.194 176 R HN 0.110 nan 8.270 nan 0.000 0.476 177 L N -0.235 120.967 121.223 -0.034 0.000 2.424 177 L HA 0.945 5.285 4.340 -0.000 0.000 0.258 177 L C -1.471 175.387 176.870 -0.021 0.000 0.995 177 L CA -0.759 54.060 54.840 -0.036 0.000 0.821 177 L CB 2.385 44.425 42.059 -0.032 0.000 1.383 177 L HN 0.979 nan 8.230 nan 0.000 0.410 178 A N 3.406 126.159 122.820 -0.110 0.000 2.435 178 A HA 0.891 5.211 4.320 -0.000 0.000 0.304 178 A C -1.735 175.652 177.584 -0.329 0.000 1.064 178 A CA -0.525 51.372 52.037 -0.233 0.000 0.727 178 A CB 2.105 20.949 19.000 -0.260 0.000 1.284 178 A HN 0.526 nan 8.150 nan 0.000 0.415 179 V N 0.207 119.824 119.914 -0.496 0.000 2.851 179 V HA 0.598 4.718 4.120 -0.000 0.000 0.307 179 V C -0.913 174.900 176.094 -0.469 0.000 1.129 179 V CA -0.579 61.425 62.300 -0.492 0.000 0.932 179 V CB 1.548 33.004 31.823 -0.611 0.000 1.024 179 V HN 1.271 nan 8.190 nan 0.000 0.426 180 C N 3.124 122.198 119.300 -0.376 0.000 2.686 180 C HA 0.840 5.300 4.460 -0.000 0.000 0.318 180 C C -0.124 174.726 174.990 -0.234 0.000 1.160 180 C CA -0.006 58.852 59.018 -0.267 0.000 1.396 180 C CB 1.621 29.243 27.740 -0.196 0.000 1.924 180 C HN 0.945 nan 8.230 nan 0.000 0.471 181 S N 5.154 120.752 115.700 -0.170 0.000 2.526 181 S HA 0.895 5.365 4.470 -0.000 0.000 0.293 181 S C -0.952 173.599 174.600 -0.082 0.000 1.092 181 S CA -0.522 57.601 58.200 -0.128 0.000 0.980 181 S CB 1.506 64.641 63.200 -0.109 0.000 1.048 181 S HN 0.747 nan 8.310 nan 0.000 0.483 182 M N 3.428 122.989 119.600 -0.066 0.000 2.575 182 M HA 0.476 4.956 4.480 -0.000 0.000 0.284 182 M C -2.934 173.341 176.300 -0.042 0.000 1.253 182 M CA -2.253 53.023 55.300 -0.041 0.000 0.861 182 M CB 2.107 34.694 32.600 -0.022 0.000 1.733 182 M HN 0.280 nan 8.290 nan 0.000 0.462 183 P HA 0.340 nan 4.420 nan 0.000 0.297 183 P C 0.529 177.811 177.300 -0.029 0.000 1.342 183 P CA -0.368 62.712 63.100 -0.033 0.000 0.801 183 P CB 0.345 32.033 31.700 -0.019 0.000 0.920 184 I N 0.902 121.436 120.570 -0.060 0.000 2.277 184 I HA 0.209 4.379 4.170 -0.000 0.000 0.243 184 I C 1.307 177.416 176.117 -0.014 0.000 1.094 184 I CA 1.246 62.516 61.300 -0.050 0.000 1.393 184 I CB -0.835 37.059 38.000 -0.176 0.000 1.078 184 I HN 0.475 nan 8.210 nan 0.000 0.417 185 G N 0.548 109.330 108.800 -0.029 0.000 2.205 185 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.180 185 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.180 185 G C -0.181 174.715 174.900 -0.007 0.000 1.004 185 G CA -0.225 44.871 45.100 -0.007 0.000 0.670 185 G HN 0.524 nan 8.290 nan 0.000 0.496 186 Q N 0.634 120.418 119.800 -0.027 0.000 2.331 186 Q HA 0.591 4.930 4.340 -0.000 0.000 0.272 186 Q C -0.121 175.854 176.000 -0.041 0.000 1.062 186 Q CA -0.194 55.600 55.803 -0.015 0.000 0.806 186 Q CB 2.054 30.805 28.738 0.020 0.000 1.312 186 Q HN 0.500 nan 8.270 nan 0.000 0.431 187 S N 2.739 118.426 115.700 -0.021 0.000 2.414 187 S HA 0.463 4.933 4.470 -0.000 0.000 0.290 187 S C -0.150 174.439 174.600 -0.019 0.000 1.160 187 S CA -0.528 57.657 58.200 -0.024 0.000 1.069 187 S CB -0.314 62.879 63.200 -0.011 0.000 1.012 187 S HN 0.467 nan 8.310 nan 0.000 0.510 188 L N 3.858 125.057 121.223 -0.040 0.000 2.334 188 L HA 0.608 4.948 4.340 -0.000 0.000 0.272 188 L C -1.700 175.172 176.870 0.002 0.000 1.020 188 L CA -2.682 52.148 54.840 -0.017 0.000 0.812 188 L CB 0.781 42.801 42.059 -0.064 0.000 1.264 188 L HN 0.376 nan 8.230 nan 0.000 0.439 189 P HA 0.011 nan 4.420 nan 0.000 0.286 189 P C -0.677 176.650 177.300 0.045 0.000 1.278 189 P CA -0.332 62.787 63.100 0.032 0.000 0.785 189 P CB 0.378 32.100 31.700 0.036 0.000 1.269 190 S N -1.515 114.216 115.700 0.050 0.000 2.640 190 S HA 0.446 4.916 4.470 -0.000 0.000 0.320 190 S C -0.809 173.876 174.600 0.142 0.000 1.097 190 S CA -0.640 57.606 58.200 0.077 0.000 1.092 190 S CB 0.106 63.336 63.200 0.050 0.000 0.988 190 S HN 0.652 nan 8.310 nan 0.000 0.470 191 H N 1.382 120.480 119.070 0.046 0.000 2.961 191 H HA 0.620 5.176 4.556 -0.000 0.000 0.371 191 H C -1.353 174.012 175.328 0.061 0.000 1.190 191 H CA -0.877 55.203 56.048 0.054 0.000 1.138 191 H CB 2.045 31.848 29.762 0.068 0.000 1.816 191 H HN 0.657 nan 8.280 nan 0.000 0.551 192 S N 2.932 118.663 115.700 0.053 0.000 2.733 192 S HA 0.319 4.788 4.470 -0.000 0.000 0.294 192 S C -0.851 173.653 174.600 -0.161 0.000 1.149 192 S CA -0.710 57.467 58.200 -0.038 0.000 1.034 192 S CB 1.149 64.373 63.200 0.039 0.000 1.015 192 S HN 0.509 nan 8.310 nan 0.000 0.486 193 V N 0.912 120.732 119.914 -0.157 0.000 2.960 193 V HA 0.700 4.819 4.120 -0.000 0.000 0.315 193 V C -0.582 175.461 176.094 -0.086 0.000 1.087 193 V CA -1.064 61.141 62.300 -0.158 0.000 0.982 193 V CB 1.498 33.190 31.823 -0.219 0.000 1.039 193 V HN 0.788 nan 8.190 nan 0.000 0.437 194 I N 2.969 123.490 120.570 -0.082 0.000 2.307 194 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 194 I C -0.272 175.834 176.117 -0.017 0.000 1.054 194 I CA -0.609 60.651 61.300 -0.066 0.000 1.218 194 I CB 1.387 39.377 38.000 -0.017 0.000 1.398 194 I HN 0.433 nan 8.210 nan 0.000 0.475 195 V N 8.907 128.846 119.914 0.041 0.000 2.530 195 V HA 0.199 4.318 4.120 -0.000 0.000 0.282 195 V C -1.845 174.285 176.094 0.060 0.000 1.048 195 V CA -1.266 61.049 62.300 0.025 0.000 0.997 195 V CB 0.775 32.620 31.823 0.037 0.000 0.987 195 V HN 0.538 nan 8.190 nan 0.000 0.477 196 P HA 0.316 nan 4.420 nan 0.000 0.279 196 P C 0.746 178.070 177.300 0.040 0.000 1.282 196 P CA -0.574 62.549 63.100 0.039 0.000 0.788 196 P CB 0.695 32.406 31.700 0.017 0.000 1.139 197 R N 0.324 120.830 120.500 0.011 0.000 2.205 197 R HA -0.214 4.126 4.340 -0.000 0.000 0.221 197 R C 1.912 178.215 176.300 0.005 0.000 1.101 197 R CA 1.915 58.010 56.100 -0.007 0.000 0.869 197 R CB -1.510 28.752 30.300 -0.064 0.000 0.815 197 R HN 0.400 nan 8.270 nan 0.000 0.434 198 K N 0.321 120.717 120.400 -0.006 0.000 2.071 198 K HA -0.205 4.114 4.320 -0.000 0.000 0.217 198 K C 2.268 178.871 176.600 0.006 0.000 1.054 198 K CA 1.912 58.195 56.287 -0.007 0.000 0.937 198 K CB -0.949 31.551 32.500 -0.000 0.000 0.719 198 K HN 0.522 nan 8.250 nan 0.000 0.454 199 G N 0.478 109.326 108.800 0.080 0.000 2.440 199 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 199 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 199 G C 1.595 176.558 174.900 0.105 0.000 1.154 199 G CA 1.152 46.383 45.100 0.220 0.000 0.767 199 G HN 0.170 nan 8.290 nan 0.000 0.552 200 V N 1.638 121.597 119.914 0.075 0.000 2.358 200 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 200 V C 2.819 178.910 176.094 -0.005 0.000 1.047 200 V CA 1.088 63.438 62.300 0.083 0.000 1.035 200 V CB -0.338 31.555 31.823 0.117 0.000 0.658 200 V HN 0.307 nan 8.190 nan 0.000 0.452 201 I N -0.239 120.309 120.570 -0.037 0.000 2.099 201 I HA -0.198 3.972 4.170 -0.000 0.000 0.239 201 I C 2.676 178.689 176.117 -0.173 0.000 1.066 201 I CA 1.674 62.930 61.300 -0.072 0.000 1.324 201 I CB -1.177 36.787 38.000 -0.059 0.000 1.037 201 I HN 0.350 nan 8.210 nan 0.000 0.401 202 E N 0.988 121.005 120.200 -0.304 0.000 2.023 202 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 202 E C 2.170 178.396 176.600 -0.623 0.000 1.003 202 E CA 1.183 57.238 56.400 -0.574 0.000 0.809 202 E CB -0.587 28.500 29.700 -1.023 0.000 0.755 202 E HN 0.299 nan 8.360 nan 0.000 0.449 203 L N 0.801 121.659 121.223 -0.609 0.000 2.081 203 L HA -0.204 4.135 4.340 -0.000 0.000 0.212 203 L C 2.382 179.179 176.870 -0.122 0.000 1.080 203 L CA 1.957 56.638 54.840 -0.265 0.000 0.754 203 L CB -0.853 41.217 42.059 0.018 0.000 0.893 203 L HN 0.175 nan 8.230 nan 0.000 0.433 204 M N -0.694 118.849 119.600 -0.095 0.000 2.117 204 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 204 M C 2.356 178.614 176.300 -0.070 0.000 1.065 204 M CA 1.598 56.874 55.300 -0.040 0.000 1.114 204 M CB -0.393 32.196 32.600 -0.019 0.000 1.361 204 M HN 0.232 nan 8.290 nan 0.000 0.408 205 R N 0.053 120.473 120.500 -0.134 0.000 2.147 205 R HA -0.210 4.130 4.340 -0.000 0.000 0.225 205 R C 2.329 178.551 176.300 -0.129 0.000 1.120 205 R CA 2.856 58.870 56.100 -0.142 0.000 0.891 205 R CB -0.596 29.580 30.300 -0.207 0.000 0.822 205 R HN 0.632 nan 8.270 nan 0.000 0.433 206 M N 0.854 120.346 119.600 -0.180 0.000 2.153 206 M HA -0.197 4.282 4.480 -0.000 0.000 0.253 206 M C 0.400 176.697 176.300 -0.006 0.000 1.081 206 M CA 1.511 56.735 55.300 -0.126 0.000 1.076 206 M CB -1.100 31.442 32.600 -0.097 0.000 1.350 206 M HN 0.026 nan 8.290 nan 0.000 0.401 207 L N 3.240 124.463 121.223 -0.000 0.000 2.499 207 L HA 0.009 4.349 4.340 -0.000 0.000 0.273 207 L C -0.246 176.643 176.870 0.031 0.000 1.195 207 L CA 0.294 55.155 54.840 0.035 0.000 0.882 207 L CB -0.112 41.969 42.059 0.036 0.000 1.133 207 L HN 0.497 nan 8.230 nan 0.000 0.483 208 D N 0.296 120.725 120.400 0.048 0.000 3.048 208 D HA 0.117 4.757 4.640 -0.000 0.000 0.290 208 D C 0.478 176.805 176.300 0.045 0.000 1.667 208 D CA 0.129 54.155 54.000 0.042 0.000 0.835 208 D CB -0.356 40.471 40.800 0.044 0.000 1.438 208 D HN 0.696 nan 8.370 nan 0.000 0.463 209 G N -0.231 108.596 108.800 0.045 0.000 2.298 209 G HA2 0.159 4.119 3.960 -0.000 0.000 0.287 209 G HA3 0.159 4.119 3.960 -0.000 0.000 0.287 209 G C 0.474 175.397 174.900 0.039 0.000 1.075 209 G CA -0.032 45.092 45.100 0.039 0.000 0.960 209 G HN 0.911 nan 8.290 nan 0.000 0.502 210 G N -0.736 108.091 108.800 0.046 0.000 2.389 210 G HA2 0.551 4.511 3.960 -0.000 0.000 0.328 210 G HA3 0.551 4.511 3.960 -0.000 0.000 0.328 210 G C 0.390 175.306 174.900 0.027 0.000 1.133 210 G CA -0.333 44.791 45.100 0.039 0.000 0.891 210 G HN 0.169 nan 8.290 nan 0.000 0.485 211 D N 0.987 121.396 120.400 0.014 0.000 2.413 211 D HA -0.056 4.584 4.640 -0.000 0.000 0.262 211 D C 0.019 176.320 176.300 0.001 0.000 1.254 211 D CA 0.558 54.562 54.000 0.007 0.000 0.942 211 D CB 0.084 40.884 40.800 -0.001 0.000 0.937 211 D HN 0.249 nan 8.370 nan 0.000 0.508 212 N N 1.466 120.170 118.700 0.008 0.000 2.918 212 N HA 0.164 4.904 4.740 -0.000 0.000 0.270 212 N C -2.694 172.825 175.510 0.014 0.000 1.536 212 N CA -1.285 51.766 53.050 0.002 0.000 0.877 212 N CB 1.110 39.595 38.487 -0.004 0.000 1.190 212 N HN -0.092 nan 8.380 nan 0.000 0.492 213 P HA -0.124 nan 4.420 nan 0.000 0.242 213 P C 0.489 177.797 177.300 0.013 0.000 1.116 213 P CA -0.319 62.794 63.100 0.022 0.000 0.954 213 P CB -0.053 31.660 31.700 0.020 0.000 0.908 214 L N 4.579 125.820 121.223 0.030 0.000 2.811 214 L HA -0.165 4.175 4.340 -0.000 0.000 0.304 214 L C 0.137 176.979 176.870 -0.046 0.000 1.227 214 L CA 1.160 56.012 54.840 0.020 0.000 0.880 214 L CB -0.102 41.988 42.059 0.051 0.000 1.169 214 L HN 0.318 nan 8.230 nan 0.000 0.498 215 R N 4.735 125.164 120.500 -0.118 0.000 2.393 215 R HA 0.685 5.025 4.340 -0.000 0.000 0.310 215 R C -1.119 175.007 176.300 -0.290 0.000 0.968 215 R CA -0.969 54.961 56.100 -0.284 0.000 0.867 215 R CB 1.622 31.614 30.300 -0.514 0.000 1.124 215 R HN 0.553 nan 8.270 nan 0.000 0.450 216 V N 2.914 122.539 119.914 -0.480 0.000 2.680 216 V HA 0.313 4.432 4.120 -0.000 0.000 0.309 216 V C -0.371 175.460 176.094 -0.437 0.000 1.052 216 V CA -0.877 61.130 62.300 -0.487 0.000 0.908 216 V CB 2.070 33.416 31.823 -0.796 0.000 1.001 216 V HN 0.702 nan 8.190 nan 0.000 0.431 217 Q N 3.515 123.238 119.800 -0.129 0.000 2.337 217 Q HA 0.529 4.869 4.340 -0.000 0.000 0.264 217 Q C -1.269 174.797 176.000 0.110 0.000 1.007 217 Q CA -0.566 55.250 55.803 0.023 0.000 0.727 217 Q CB 2.280 31.114 28.738 0.159 0.000 1.256 217 Q HN 0.589 nan 8.270 nan 0.000 0.467 218 I N 1.102 121.741 120.570 0.115 0.000 2.713 218 I HA 0.666 4.835 4.170 -0.000 0.000 0.300 218 I C 0.877 177.161 176.117 0.278 0.000 1.009 218 I CA 0.253 61.628 61.300 0.124 0.000 1.305 218 I CB 1.426 39.495 38.000 0.115 0.000 1.430 218 I HN 0.654 nan 8.210 nan 0.000 0.546 219 G N 0.926 109.855 108.800 0.215 0.000 2.548 219 G HA2 0.403 4.363 3.960 -0.000 0.000 0.301 219 G HA3 0.403 4.363 3.960 -0.000 0.000 0.301 219 G C 0.269 175.285 174.900 0.193 0.000 1.349 219 G CA 0.071 45.433 45.100 0.437 0.000 0.792 219 G HN 0.690 nan 8.290 nan 0.000 0.481 220 S N 0.445 116.332 115.700 0.312 0.000 2.402 220 S HA -0.301 4.168 4.470 -0.000 0.000 0.281 220 S C 0.981 175.570 174.600 -0.018 0.000 1.097 220 S CA 2.235 60.531 58.200 0.161 0.000 1.368 220 S CB -0.418 62.917 63.200 0.225 0.000 1.255 220 S HN 0.727 nan 8.310 nan 0.000 0.450 221 N N 1.744 120.320 118.700 -0.206 0.000 2.547 221 N HA 0.406 5.146 4.740 -0.000 0.000 0.285 221 N C -1.060 174.145 175.510 -0.509 0.000 1.600 221 N CA -0.213 52.677 53.050 -0.267 0.000 0.872 221 N CB 0.361 38.742 38.487 -0.176 0.000 1.412 221 N HN 0.451 nan 8.380 nan 0.000 0.489 222 N N 0.765 118.984 118.700 -0.801 0.000 2.708 222 N HA 0.498 5.238 4.740 -0.000 0.000 0.257 222 N C -1.678 173.343 175.510 -0.815 0.000 1.373 222 N CA -0.372 52.044 53.050 -1.056 0.000 0.843 222 N CB 3.083 40.338 38.487 -2.053 0.000 1.503 222 N HN -0.029 nan 8.380 nan 0.000 0.504 223 I N 1.256 121.498 120.570 -0.547 0.000 2.743 223 I HA 0.412 4.581 4.170 -0.000 0.000 0.292 223 I C -1.638 174.319 176.117 -0.267 0.000 1.343 223 I CA -0.555 60.575 61.300 -0.282 0.000 1.038 223 I CB 1.961 39.791 38.000 -0.284 0.000 1.311 223 I HN 0.702 nan 8.210 nan 0.000 0.426 224 R N 6.067 126.503 120.500 -0.107 0.000 2.867 224 R HA 0.931 5.270 4.340 -0.000 0.000 0.268 224 R C -1.745 174.541 176.300 -0.023 0.000 1.014 224 R CA -0.772 55.241 56.100 -0.145 0.000 0.946 224 R CB 2.021 32.268 30.300 -0.089 0.000 1.208 224 R HN 0.535 nan 8.270 nan 0.000 0.477 225 A N 1.678 124.521 122.820 0.038 0.000 2.646 225 A HA 0.327 4.647 4.320 -0.000 0.000 0.312 225 A C -1.131 176.608 177.584 0.258 0.000 1.245 225 A CA -0.868 51.275 52.037 0.176 0.000 0.755 225 A CB -0.129 18.978 19.000 0.179 0.000 1.132 225 A HN 0.888 nan 8.150 nan 0.000 0.458 226 H N 1.497 120.576 119.070 0.014 0.000 3.004 226 H HA 0.322 4.878 4.556 -0.000 0.000 0.267 226 H C -0.637 174.711 175.328 0.033 0.000 1.165 226 H CA -0.656 55.409 56.048 0.028 0.000 1.450 226 H CB 0.602 30.359 29.762 -0.008 0.000 1.488 226 H HN 0.185 nan 8.280 nan 0.000 0.478 227 V N 4.598 124.628 119.914 0.194 0.000 2.240 227 V HA 0.244 4.364 4.120 -0.000 0.000 0.265 227 V C 1.159 177.287 176.094 0.056 0.000 1.073 227 V CA 0.546 62.926 62.300 0.133 0.000 0.857 227 V CB 0.142 32.079 31.823 0.191 0.000 1.114 227 V HN 1.249 nan 8.190 nan 0.000 0.469 228 G N 4.603 113.401 108.800 -0.002 0.000 2.720 228 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.293 228 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.293 228 G C 0.737 175.560 174.900 -0.128 0.000 1.256 228 G CA 0.535 45.582 45.100 -0.088 0.000 0.974 228 G HN 0.646 nan 8.290 nan 0.000 0.551 229 D N 0.836 121.054 120.400 -0.303 0.000 2.277 229 D HA 0.152 4.792 4.640 -0.000 0.000 0.209 229 D C 1.185 177.359 176.300 -0.210 0.000 0.970 229 D CA 0.333 54.149 54.000 -0.307 0.000 0.874 229 D CB -0.183 40.353 40.800 -0.439 0.000 0.982 229 D HN 0.439 nan 8.370 nan 0.000 0.504 230 F N 0.560 120.525 119.950 0.025 0.000 2.429 230 F HA 0.359 4.886 4.527 -0.000 0.000 0.348 230 F C 0.328 176.159 175.800 0.051 0.000 1.109 230 F CA -0.893 57.127 58.000 0.035 0.000 1.232 230 F CB 0.845 39.870 39.000 0.041 0.000 1.157 230 F HN -0.302 nan 8.300 nan 0.000 0.564 231 I N 4.012 124.728 120.570 0.243 0.000 2.583 231 I HA 0.135 4.305 4.170 -0.000 0.000 0.276 231 I C -0.764 175.431 176.117 0.129 0.000 1.089 231 I CA -0.270 61.102 61.300 0.120 0.000 1.103 231 I CB 0.601 38.591 38.000 -0.016 0.000 1.209 231 I HN 0.331 nan 8.210 nan 0.000 0.484 232 F N 5.436 125.401 119.950 0.024 0.000 2.399 232 F HA 0.704 5.231 4.527 -0.000 0.000 0.342 232 F C 0.106 175.886 175.800 -0.033 0.000 1.106 232 F CA 0.235 58.227 58.000 -0.014 0.000 1.196 232 F CB 0.857 39.842 39.000 -0.026 0.000 1.163 232 F HN 0.342 nan 8.300 nan 0.000 0.547 233 T N 4.577 118.534 114.554 -0.995 0.000 2.971 233 T HA 0.460 4.810 4.350 -0.000 0.000 0.304 233 T C -1.315 172.779 174.700 -1.011 0.000 1.038 233 T CA -0.728 60.847 62.100 -0.875 0.000 1.007 233 T CB 1.429 70.092 68.868 -0.343 0.000 1.055 233 T HN 0.694 nan 8.240 nan 0.000 0.451 234 S N 1.897 117.091 115.700 -0.843 0.000 2.548 234 S HA 0.692 5.162 4.470 -0.000 0.000 0.286 234 S C -0.630 173.739 174.600 -0.384 0.000 1.098 234 S CA -0.850 57.055 58.200 -0.492 0.000 0.930 234 S CB 1.581 64.605 63.200 -0.293 0.000 1.070 234 S HN 0.682 nan 8.310 nan 0.000 0.480 235 K N 2.220 122.451 120.400 -0.282 0.000 2.102 235 K HA 0.609 4.929 4.320 -0.000 0.000 0.244 235 K C -0.884 175.583 176.600 -0.221 0.000 1.021 235 K CA -0.480 55.636 56.287 -0.285 0.000 0.913 235 K CB 0.442 32.813 32.500 -0.216 0.000 1.062 235 K HN 0.654 nan 8.250 nan 0.000 0.485 236 L N 1.451 122.551 121.223 -0.205 0.000 2.322 236 L HA 0.446 4.786 4.340 -0.000 0.000 0.269 236 L C -0.763 176.062 176.870 -0.074 0.000 1.012 236 L CA -1.469 53.287 54.840 -0.140 0.000 0.815 236 L CB 1.985 43.948 42.059 -0.160 0.000 1.295 236 L HN 0.348 nan 8.230 nan 0.000 0.438 237 V N 0.043 119.949 119.914 -0.013 0.000 2.607 237 V HA 0.264 4.383 4.120 -0.000 0.000 0.289 237 V C -0.843 175.317 176.094 0.111 0.000 1.053 237 V CA -0.672 61.668 62.300 0.066 0.000 0.996 237 V CB 1.317 33.232 31.823 0.153 0.000 0.995 237 V HN 0.772 nan 8.190 nan 0.000 0.476 238 D N 1.922 122.420 120.400 0.163 0.000 2.408 238 D HA 0.759 5.399 4.640 -0.000 0.000 0.243 238 D C -0.006 176.489 176.300 0.325 0.000 1.075 238 D CA -0.378 53.726 54.000 0.173 0.000 0.832 238 D CB 1.710 42.560 40.800 0.084 0.000 1.162 238 D HN 0.958 nan 8.370 nan 0.000 0.515 239 G N 0.722 109.643 108.800 0.202 0.000 2.325 239 G HA2 0.335 4.295 3.960 -0.000 0.000 0.297 239 G HA3 0.335 4.295 3.960 -0.000 0.000 0.297 239 G C -1.350 173.487 174.900 -0.104 0.000 1.448 239 G CA -1.246 43.901 45.100 0.080 0.000 0.838 239 G HN 0.288 nan 8.290 nan 0.000 0.579 240 R N 0.164 120.471 120.500 -0.322 0.000 2.288 240 R HA 0.325 4.665 4.340 -0.000 0.000 0.330 240 R C -0.748 175.311 176.300 -0.400 0.000 1.069 240 R CA -0.731 55.204 56.100 -0.275 0.000 0.941 240 R CB 0.054 30.204 30.300 -0.251 0.000 0.998 240 R HN 0.368 nan 8.270 nan 0.000 0.452 241 F N 5.678 125.481 119.950 -0.245 0.000 2.420 241 F HA 0.304 4.831 4.527 -0.000 0.000 0.352 241 F C -1.273 174.481 175.800 -0.076 0.000 1.108 241 F CA -2.234 55.697 58.000 -0.115 0.000 1.162 241 F CB 0.590 39.593 39.000 0.005 0.000 1.118 241 F HN 0.451 nan 8.300 nan 0.000 0.510 242 P HA -0.149 nan 4.420 nan 0.000 0.267 242 P C -0.935 176.292 177.300 -0.121 0.000 1.175 242 P CA 0.149 63.045 63.100 -0.340 0.000 0.763 242 P CB 0.541 31.966 31.700 -0.459 0.000 0.795 243 D N 1.860 122.221 120.400 -0.066 0.000 2.365 243 D HA -0.016 4.624 4.640 -0.000 0.000 0.237 243 D C 1.267 177.553 176.300 -0.022 0.000 1.190 243 D CA -0.501 53.487 54.000 -0.020 0.000 0.867 243 D CB -0.005 40.749 40.800 -0.077 0.000 1.050 243 D HN 0.382 nan 8.370 nan 0.000 0.491 244 Y N 4.268 124.572 120.300 0.007 0.000 2.365 244 Y HA -0.187 4.363 4.550 -0.000 0.000 0.287 244 Y C 1.571 177.454 175.900 -0.029 0.000 1.162 244 Y CA 1.280 59.371 58.100 -0.015 0.000 1.260 244 Y CB -0.245 38.218 38.460 0.006 0.000 0.976 244 Y HN 0.291 nan 8.280 nan 0.000 0.548 245 R N 0.315 120.442 120.500 -0.621 0.000 2.153 245 R HA 0.091 4.431 4.340 -0.000 0.000 0.218 245 R C 2.024 178.202 176.300 -0.203 0.000 1.072 245 R CA 0.927 56.720 56.100 -0.512 0.000 0.990 245 R CB -0.149 29.808 30.300 -0.572 0.000 0.889 245 R HN 0.328 nan 8.270 nan 0.000 0.452 246 R N 0.599 121.009 120.500 -0.150 0.000 2.323 246 R HA -0.018 4.322 4.340 -0.000 0.000 0.198 246 R C 1.549 177.815 176.300 -0.057 0.000 0.988 246 R CA 0.779 56.825 56.100 -0.091 0.000 1.041 246 R CB 0.332 30.582 30.300 -0.083 0.000 0.926 246 R HN 0.220 nan 8.270 nan 0.000 0.476 247 V N -3.342 116.548 119.914 -0.041 0.000 3.307 247 V HA 0.180 4.300 4.120 -0.000 0.000 0.244 247 V C 0.903 177.001 176.094 0.006 0.000 1.196 247 V CA -0.125 62.166 62.300 -0.016 0.000 1.132 247 V CB -0.134 31.682 31.823 -0.012 0.000 0.875 247 V HN -0.012 nan 8.190 nan 0.000 0.468 248 L N 4.101 125.334 121.223 0.018 0.000 2.640 248 L HA 0.139 4.479 4.340 -0.000 0.000 0.280 248 L C -1.710 175.170 176.870 0.018 0.000 1.229 248 L CA -0.857 54.002 54.840 0.031 0.000 0.919 248 L CB -0.137 41.945 42.059 0.039 0.000 1.168 248 L HN 0.237 nan 8.230 nan 0.000 0.496 249 P HA -0.079 nan 4.420 nan 0.000 0.261 249 P C -0.811 176.503 177.300 0.023 0.000 1.173 249 P CA -0.054 63.064 63.100 0.029 0.000 0.760 249 P CB 0.574 32.298 31.700 0.040 0.000 0.783 250 K N 4.170 124.582 120.400 0.020 0.000 2.273 250 K HA 0.124 4.444 4.320 -0.000 0.000 0.287 250 K C -0.003 176.614 176.600 0.028 0.000 1.089 250 K CA -0.185 56.111 56.287 0.016 0.000 0.909 250 K CB -0.619 31.884 32.500 0.006 0.000 1.123 250 K HN 0.320 nan 8.250 nan 0.000 0.473 251 N N 4.124 122.845 118.700 0.036 0.000 2.586 251 N HA -0.130 4.610 4.740 -0.000 0.000 0.282 251 N C -2.550 173.001 175.510 0.069 0.000 1.171 251 N CA 0.550 53.631 53.050 0.051 0.000 0.733 251 N CB -0.466 38.040 38.487 0.031 0.000 0.910 251 N HN 0.530 nan 8.380 nan 0.000 0.548 252 P HA 0.196 nan 4.420 nan 0.000 0.293 252 P C 0.560 177.979 177.300 0.198 0.000 1.300 252 P CA -0.375 62.801 63.100 0.128 0.000 0.792 252 P CB 1.020 32.779 31.700 0.099 0.000 0.925 253 D N 4.079 124.549 120.400 0.116 0.000 2.085 253 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 253 D C -0.041 176.306 176.300 0.077 0.000 0.981 253 D CA 0.866 54.894 54.000 0.047 0.000 0.834 253 D CB -0.293 40.510 40.800 0.004 0.000 0.992 253 D HN 0.374 nan 8.370 nan 0.000 0.457 254 K N 0.774 121.248 120.400 0.122 0.000 2.451 254 K HA 0.178 4.498 4.320 -0.000 0.000 0.280 254 K C -0.075 176.733 176.600 0.347 0.000 1.020 254 K CA 0.509 56.865 56.287 0.116 0.000 1.008 254 K CB 0.537 33.157 32.500 0.201 0.000 0.917 254 K HN 0.363 nan 8.250 nan 0.000 0.478 255 H N 1.753 120.781 119.070 -0.069 0.000 2.768 255 H HA 0.471 5.026 4.556 -0.000 0.000 0.371 255 H C -1.045 174.341 175.328 0.097 0.000 1.151 255 H CA -1.350 54.712 56.048 0.023 0.000 1.165 255 H CB 1.859 31.612 29.762 -0.014 0.000 1.722 255 H HN 0.363 nan 8.280 nan 0.000 0.543 256 L N 0.093 121.475 121.223 0.264 0.000 2.506 256 L HA 0.516 4.856 4.340 -0.000 0.000 0.257 256 L C -1.377 175.594 176.870 0.169 0.000 0.964 256 L CA -0.606 54.402 54.840 0.280 0.000 0.836 256 L CB 2.609 44.887 42.059 0.365 0.000 1.384 256 L HN 0.597 nan 8.230 nan 0.000 0.410 257 E N 2.345 122.631 120.200 0.143 0.000 2.255 257 E HA 0.755 5.104 4.350 -0.000 0.000 0.256 257 E C -1.341 175.314 176.600 0.090 0.000 0.887 257 E CA -0.168 56.292 56.400 0.101 0.000 0.782 257 E CB 1.890 31.642 29.700 0.086 0.000 1.214 257 E HN 1.070 nan 8.360 nan 0.000 0.417 258 A N 2.572 125.442 122.820 0.083 0.000 3.540 258 A HA 0.900 5.220 4.320 -0.000 0.000 0.180 258 A C 0.125 177.744 177.584 0.058 0.000 1.231 258 A CA -0.147 51.934 52.037 0.074 0.000 0.873 258 A CB 0.746 19.798 19.000 0.088 0.000 1.548 258 A HN 0.469 nan 8.150 nan 0.000 0.570 259 G N -1.562 107.271 108.800 0.055 0.000 2.368 259 G HA2 0.416 4.376 3.960 -0.000 0.000 0.320 259 G HA3 0.416 4.376 3.960 -0.000 0.000 0.320 259 G C 0.619 175.542 174.900 0.039 0.000 1.158 259 G CA 0.338 45.463 45.100 0.042 0.000 0.912 259 G HN 0.994 nan 8.290 nan 0.000 0.456 260 C N 2.198 121.512 119.300 0.022 0.000 2.398 260 C HA -0.128 4.332 4.460 -0.000 0.000 0.276 260 C C 2.509 177.501 174.990 0.004 0.000 1.222 260 C CA 2.091 61.111 59.018 0.004 0.000 1.746 260 C CB -0.574 27.160 27.740 -0.009 0.000 2.039 260 C HN 0.840 nan 8.230 nan 0.000 0.470 261 D N -0.121 120.285 120.400 0.010 0.000 2.289 261 D HA -0.058 4.582 4.640 -0.000 0.000 0.207 261 D C 1.859 178.176 176.300 0.028 0.000 0.966 261 D CA 0.519 54.526 54.000 0.011 0.000 0.868 261 D CB -0.847 39.956 40.800 0.005 0.000 0.943 261 D HN 0.386 nan 8.370 nan 0.000 0.514 262 L N 0.114 121.358 121.223 0.036 0.000 2.156 262 L HA 0.121 4.461 4.340 -0.000 0.000 0.208 262 L C 2.251 179.164 176.870 0.071 0.000 1.095 262 L CA 1.127 55.993 54.840 0.043 0.000 0.770 262 L CB -0.466 41.617 42.059 0.038 0.000 0.914 262 L HN 0.056 nan 8.230 nan 0.000 0.439 263 L N -1.471 119.815 121.223 0.105 0.000 2.179 263 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 263 L C 2.428 179.464 176.870 0.276 0.000 1.096 263 L CA 0.723 55.693 54.840 0.217 0.000 0.779 263 L CB -0.389 41.812 42.059 0.237 0.000 0.922 263 L HN 0.167 nan 8.230 nan 0.000 0.443 264 K N -0.185 120.291 120.400 0.126 0.000 2.009 264 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 264 K C 2.109 178.777 176.600 0.114 0.000 1.049 264 K CA 1.543 57.879 56.287 0.082 0.000 0.929 264 K CB -0.188 32.319 32.500 0.012 0.000 0.714 264 K HN 0.342 nan 8.250 nan 0.000 0.440 265 Q N 0.203 120.048 119.800 0.076 0.000 1.927 265 Q HA -0.254 4.086 4.340 -0.000 0.000 0.210 265 Q C 2.261 178.297 176.000 0.060 0.000 1.001 265 Q CA 1.767 57.601 55.803 0.051 0.000 0.862 265 Q CB -0.461 28.295 28.738 0.030 0.000 0.934 265 Q HN 0.378 nan 8.270 nan 0.000 0.420 266 A N 0.901 123.748 122.820 0.046 0.000 1.887 266 A HA -0.290 4.030 4.320 -0.000 0.000 0.225 266 A C 1.874 179.424 177.584 -0.057 0.000 1.464 266 A CA 2.477 54.491 52.037 -0.038 0.000 0.717 266 A CB -1.492 17.455 19.000 -0.088 0.000 0.848 266 A HN 0.406 nan 8.150 nan 0.000 0.477 267 F N -0.235 119.714 119.950 -0.002 0.000 2.095 267 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 267 F C 2.900 178.689 175.800 -0.017 0.000 1.104 267 F CA 1.358 59.356 58.000 -0.003 0.000 1.232 267 F CB -0.746 38.248 39.000 -0.009 0.000 0.987 267 F HN 0.309 nan 8.300 nan 0.000 0.475 268 A N 0.357 123.279 122.820 0.170 0.000 1.865 268 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 268 A C 2.309 179.916 177.584 0.038 0.000 1.191 268 A CA 1.910 53.991 52.037 0.074 0.000 0.623 268 A CB -0.808 18.218 19.000 0.043 0.000 0.826 268 A HN 0.302 nan 8.150 nan 0.000 0.444 269 R N -0.765 119.749 120.500 0.023 0.000 2.113 269 R HA -0.173 4.167 4.340 -0.000 0.000 0.231 269 R C 2.530 178.823 176.300 -0.013 0.000 1.129 269 R CA 1.509 57.607 56.100 -0.002 0.000 0.915 269 R CB -0.759 29.533 30.300 -0.015 0.000 0.837 269 R HN 0.511 nan 8.270 nan 0.000 0.430 270 A N 1.217 124.020 122.820 -0.029 0.000 1.997 270 A HA -0.218 4.102 4.320 -0.000 0.000 0.221 270 A C 2.358 179.931 177.584 -0.017 0.000 1.172 270 A CA 1.930 53.941 52.037 -0.043 0.000 0.645 270 A CB -0.707 18.241 19.000 -0.086 0.000 0.813 270 A HN 0.511 nan 8.150 nan 0.000 0.454 271 A N -0.086 122.742 122.820 0.013 0.000 1.851 271 A HA 0.096 4.416 4.320 -0.000 0.000 0.216 271 A C 2.577 180.157 177.584 -0.006 0.000 1.195 271 A CA 2.496 54.543 52.037 0.016 0.000 0.622 271 A CB -1.262 17.757 19.000 0.032 0.000 0.831 271 A HN 1.185 nan 8.150 nan 0.000 0.444 272 A N -0.334 122.482 122.820 -0.007 0.000 1.902 272 A HA 0.163 4.483 4.320 -0.000 0.000 0.217 272 A C 2.483 180.054 177.584 -0.021 0.000 1.181 272 A CA 2.163 54.192 52.037 -0.013 0.000 0.623 272 A CB -1.121 17.872 19.000 -0.011 0.000 0.818 272 A HN 1.254 nan 8.150 nan 0.000 0.443 273 A N -0.746 122.059 122.820 -0.024 0.000 2.084 273 A HA 0.003 4.323 4.320 -0.000 0.000 0.221 273 A C 1.660 179.221 177.584 -0.039 0.000 1.161 273 A CA 1.411 53.429 52.037 -0.032 0.000 0.653 273 A CB -0.635 18.342 19.000 -0.037 0.000 0.802 273 A HN 0.523 nan 8.150 nan 0.000 0.457 274 S N 0.374 116.051 115.700 -0.039 0.000 2.409 274 S HA 0.245 4.715 4.470 -0.000 0.000 0.308 274 S C 0.889 175.460 174.600 -0.048 0.000 1.080 274 S CA -0.241 57.927 58.200 -0.053 0.000 1.081 274 S CB -0.310 62.857 63.200 -0.055 0.000 1.009 274 S HN 0.606 nan 8.310 nan 0.000 0.502 275 N N 3.973 122.642 118.700 -0.051 0.000 2.409 275 N HA -0.031 4.709 4.740 -0.000 0.000 0.179 275 N C 0.531 176.015 175.510 -0.043 0.000 1.032 275 N CA 0.323 53.349 53.050 -0.039 0.000 0.898 275 N CB 0.060 38.527 38.487 -0.034 0.000 0.971 275 N HN 0.685 nan 8.380 nan 0.000 0.441 276 E N 0.800 120.950 120.200 -0.083 0.000 2.884 276 E HA 0.156 4.505 4.350 -0.000 0.000 0.221 276 E C -0.097 176.405 176.600 -0.163 0.000 1.137 276 E CA -0.301 56.025 56.400 -0.123 0.000 1.160 276 E CB 0.049 29.618 29.700 -0.219 0.000 1.385 276 E HN 0.161 nan 8.360 nan 0.000 0.442 277 K N 0.505 120.872 120.400 -0.054 0.000 2.374 277 K HA -0.205 4.115 4.320 -0.000 0.000 0.202 277 K C 1.255 177.867 176.600 0.021 0.000 1.044 277 K CA 1.353 57.627 56.287 -0.021 0.000 0.933 277 K CB -0.327 32.179 32.500 0.010 0.000 0.745 277 K HN 0.454 nan 8.250 nan 0.000 0.474 278 F N -0.355 119.582 119.950 -0.022 0.000 2.811 278 F HA 0.174 4.701 4.527 -0.000 0.000 0.301 278 F C 1.263 177.054 175.800 -0.014 0.000 1.151 278 F CA -0.078 57.907 58.000 -0.024 0.000 1.412 278 F CB 0.130 39.117 39.000 -0.022 0.000 1.113 278 F HN -0.201 nan 8.300 nan 0.000 0.579 279 R N 1.418 121.707 120.500 -0.351 0.000 2.254 279 R HA 0.285 4.625 4.340 -0.000 0.000 0.195 279 R C 1.319 177.575 176.300 -0.073 0.000 0.957 279 R CA 0.603 56.529 56.100 -0.290 0.000 1.024 279 R CB -0.843 29.218 30.300 -0.398 0.000 0.952 279 R HN 0.529 nan 8.270 nan 0.000 0.484 280 G N 0.714 109.496 108.800 -0.030 0.000 2.806 280 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.236 280 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.236 280 G C -0.187 174.737 174.900 0.040 0.000 1.387 280 G CA -0.248 44.870 45.100 0.031 0.000 0.884 280 G HN 0.062 nan 8.290 nan 0.000 0.560 281 V N 0.460 120.446 119.914 0.119 0.000 2.904 281 V HA 0.696 4.816 4.120 -0.000 0.000 0.305 281 V C 0.921 177.062 176.094 0.078 0.000 1.067 281 V CA 0.111 62.475 62.300 0.107 0.000 1.044 281 V CB 1.687 33.654 31.823 0.240 0.000 1.050 281 V HN 0.914 nan 8.190 nan 0.000 0.475 282 R N 2.796 123.293 120.500 -0.005 0.000 2.435 282 R HA 0.551 4.891 4.340 -0.000 0.000 0.308 282 R C -1.637 174.632 176.300 -0.052 0.000 0.975 282 R CA -0.550 55.533 56.100 -0.027 0.000 0.867 282 R CB 0.960 31.239 30.300 -0.035 0.000 1.171 282 R HN 0.715 nan 8.270 nan 0.000 0.470 283 L N 4.527 125.719 121.223 -0.053 0.000 2.307 283 L HA 0.391 4.731 4.340 -0.000 0.000 0.282 283 L C -0.981 175.880 176.870 -0.014 0.000 1.051 283 L CA -0.900 53.910 54.840 -0.050 0.000 0.804 283 L CB 1.335 43.398 42.059 0.006 0.000 1.197 283 L HN 0.639 nan 8.230 nan 0.000 0.431 284 Y N 4.136 124.356 120.300 -0.134 0.000 2.426 284 Y HA 0.445 4.995 4.550 -0.000 0.000 0.325 284 Y C -0.534 175.259 175.900 -0.178 0.000 0.989 284 Y CA -1.079 56.940 58.100 -0.134 0.000 1.284 284 Y CB 1.170 39.565 38.460 -0.109 0.000 1.104 284 Y HN 0.251 nan 8.280 nan 0.000 0.481 285 V N 3.219 122.740 119.914 -0.655 0.000 2.407 285 V HA 0.846 4.966 4.120 -0.000 0.000 0.278 285 V C -0.316 175.193 176.094 -0.974 0.000 1.037 285 V CA -0.251 61.569 62.300 -0.799 0.000 0.900 285 V CB 0.703 31.933 31.823 -0.988 0.000 0.983 285 V HN 0.767 nan 8.190 nan 0.000 0.459 286 S N 2.257 117.564 115.700 -0.655 0.000 2.549 286 S HA 0.506 4.976 4.470 -0.000 0.000 0.280 286 S C -0.495 174.105 174.600 0.001 0.000 1.109 286 S CA -0.796 57.234 58.200 -0.284 0.000 0.905 286 S CB 1.738 64.883 63.200 -0.090 0.000 1.081 286 S HN 0.771 nan 8.310 nan 0.000 0.477 287 E N 2.567 122.895 120.200 0.213 0.000 3.661 287 E HA -0.205 4.145 4.350 -0.000 0.000 0.262 287 E C 0.091 176.790 176.600 0.166 0.000 0.817 287 E CA 0.916 57.463 56.400 0.244 0.000 0.977 287 E CB -1.099 28.678 29.700 0.128 0.000 0.854 287 E HN 0.838 nan 8.360 nan 0.000 0.566 288 N N 2.709 121.539 118.700 0.217 0.000 2.699 288 N HA -0.285 4.455 4.740 -0.000 0.000 0.256 288 N C -0.036 175.518 175.510 0.075 0.000 0.993 288 N CA 0.661 53.794 53.050 0.138 0.000 0.759 288 N CB -0.363 38.182 38.487 0.097 0.000 0.906 288 N HN 0.576 nan 8.380 nan 0.000 0.541 289 Q N 0.566 120.384 119.800 0.031 0.000 2.403 289 Q HA 0.460 4.800 4.340 -0.000 0.000 0.267 289 Q C -2.226 173.740 176.000 -0.056 0.000 0.991 289 Q CA -0.735 55.072 55.803 0.006 0.000 0.906 289 Q CB 1.456 30.215 28.738 0.036 0.000 1.422 289 Q HN 0.228 nan 8.270 nan 0.000 0.400 290 L N 3.638 124.844 121.223 -0.028 0.000 2.427 290 L HA 0.493 4.832 4.340 -0.000 0.000 0.264 290 L C -1.522 175.341 176.870 -0.012 0.000 0.989 290 L CA -0.032 54.779 54.840 -0.048 0.000 0.865 290 L CB 1.275 43.308 42.059 -0.043 0.000 1.209 290 L HN 0.509 nan 8.230 nan 0.000 0.430 291 K N 6.397 126.825 120.400 0.047 0.000 2.244 291 K HA 0.368 4.688 4.320 -0.000 0.000 0.263 291 K C -0.452 176.134 176.600 -0.022 0.000 1.103 291 K CA -0.352 55.952 56.287 0.028 0.000 0.966 291 K CB 0.851 33.389 32.500 0.063 0.000 1.429 291 K HN 0.456 nan 8.250 nan 0.000 0.434 292 I N 3.448 123.956 120.570 -0.104 0.000 2.291 292 I HA 0.098 4.267 4.170 -0.000 0.000 0.292 292 I C -0.580 175.434 176.117 -0.172 0.000 1.064 292 I CA 0.414 61.595 61.300 -0.198 0.000 1.269 292 I CB 0.745 38.506 38.000 -0.398 0.000 1.418 292 I HN 0.423 nan 8.210 nan 0.000 0.485 293 T N 5.934 120.410 114.554 -0.131 0.000 2.829 293 T HA 0.659 5.009 4.350 -0.000 0.000 0.280 293 T C -0.045 174.599 174.700 -0.094 0.000 0.999 293 T CA -0.576 61.460 62.100 -0.105 0.000 0.983 293 T CB 1.113 69.928 68.868 -0.088 0.000 0.968 293 T HN 0.731 nan 8.240 nan 0.000 0.446 294 A N 4.531 127.301 122.820 -0.082 0.000 2.496 294 A HA 0.224 4.544 4.320 -0.000 0.000 0.278 294 A C 0.642 178.186 177.584 -0.067 0.000 1.137 294 A CA -0.171 51.827 52.037 -0.065 0.000 0.805 294 A CB -1.018 17.946 19.000 -0.060 0.000 1.077 294 A HN 0.941 nan 8.150 nan 0.000 0.513 295 N N 3.167 121.832 118.700 -0.058 0.000 2.394 295 N HA -0.091 4.649 4.740 -0.000 0.000 0.277 295 N C -0.258 175.196 175.510 -0.093 0.000 1.346 295 N CA 0.606 53.618 53.050 -0.064 0.000 0.910 295 N CB 0.102 38.562 38.487 -0.045 0.000 1.201 295 N HN 0.537 nan 8.380 nan 0.000 0.488 296 N N 4.733 123.379 118.700 -0.090 0.000 2.886 296 N HA 0.230 4.970 4.740 -0.000 0.000 0.285 296 N C -1.998 173.459 175.510 -0.087 0.000 1.706 296 N CA -1.806 51.180 53.050 -0.106 0.000 0.904 296 N CB 0.939 39.371 38.487 -0.091 0.000 1.224 296 N HN 0.441 nan 8.380 nan 0.000 0.488 297 P HA -0.235 nan 4.420 nan 0.000 0.230 297 P C -0.386 176.887 177.300 -0.045 0.000 1.124 297 P CA 1.744 64.811 63.100 -0.056 0.000 0.985 297 P CB 0.222 31.891 31.700 -0.052 0.000 0.774 298 E N -0.524 119.647 120.200 -0.048 0.000 2.464 298 E HA 0.240 4.590 4.350 -0.000 0.000 0.260 298 E C 0.269 176.844 176.600 -0.042 0.000 1.318 298 E CA -0.126 56.252 56.400 -0.036 0.000 1.571 298 E CB 0.018 29.703 29.700 -0.026 0.000 1.525 298 E HN 0.244 nan 8.360 nan 0.000 0.449 299 Q N 0.909 120.681 119.800 -0.046 0.000 2.994 299 Q HA 0.092 4.432 4.340 -0.000 0.000 0.287 299 Q C -1.868 174.101 176.000 -0.052 0.000 0.916 299 Q CA -0.622 55.153 55.803 -0.047 0.000 0.806 299 Q CB 1.277 29.984 28.738 -0.052 0.000 1.711 299 Q HN 0.131 nan 8.270 nan 0.000 0.477 300 E N 1.478 121.648 120.200 -0.051 0.000 2.316 300 E HA 0.274 4.624 4.350 -0.000 0.000 0.254 300 E C -1.316 175.252 176.600 -0.053 0.000 0.902 300 E CA -0.353 56.013 56.400 -0.056 0.000 0.801 300 E CB 1.711 31.377 29.700 -0.056 0.000 1.270 300 E HN 0.519 nan 8.360 nan 0.000 0.414 301 E N 1.174 121.341 120.200 -0.056 0.000 3.666 301 E HA 0.772 5.122 4.350 -0.000 0.000 0.299 301 E C -0.360 176.209 176.600 -0.051 0.000 0.666 301 E CA -1.088 55.282 56.400 -0.050 0.000 1.878 301 E CB 0.077 29.747 29.700 -0.049 0.000 2.004 301 E HN 0.321 nan 8.360 nan 0.000 0.422 302 A N 0.271 123.061 122.820 -0.049 0.000 2.305 302 A HA 0.570 4.889 4.320 -0.000 0.000 0.322 302 A C -0.446 177.104 177.584 -0.055 0.000 1.187 302 A CA -0.493 51.515 52.037 -0.048 0.000 0.825 302 A CB 0.318 19.294 19.000 -0.040 0.000 1.164 302 A HN 0.524 nan 8.150 nan 0.000 0.498 303 E N 1.050 121.215 120.200 -0.058 0.000 2.447 303 E HA 0.740 5.089 4.350 -0.000 0.000 0.258 303 E C -0.814 175.750 176.600 -0.060 0.000 0.916 303 E CA -0.875 55.485 56.400 -0.067 0.000 0.846 303 E CB 1.245 30.899 29.700 -0.077 0.000 1.517 303 E HN 0.568 nan 8.360 nan 0.000 0.418 304 E N 0.160 120.318 120.200 -0.069 0.000 2.340 304 E HA 0.460 4.810 4.350 -0.000 0.000 0.273 304 E C -1.601 174.968 176.600 -0.052 0.000 0.891 304 E CA -0.810 55.556 56.400 -0.056 0.000 0.757 304 E CB 1.683 31.348 29.700 -0.059 0.000 1.231 304 E HN 0.407 nan 8.360 nan 0.000 0.439 305 I N 2.776 123.326 120.570 -0.033 0.000 2.750 305 I HA 0.487 4.657 4.170 -0.000 0.000 0.308 305 I C -0.703 175.407 176.117 -0.012 0.000 1.016 305 I CA -0.652 60.636 61.300 -0.020 0.000 1.098 305 I CB 1.674 39.669 38.000 -0.008 0.000 1.279 305 I HN 0.522 nan 8.210 nan 0.000 0.454 306 L N 2.998 124.219 121.223 -0.003 0.000 2.445 306 L HA 0.418 4.758 4.340 -0.000 0.000 0.262 306 L C -1.444 175.437 176.870 0.018 0.000 0.974 306 L CA -0.822 54.023 54.840 0.008 0.000 0.822 306 L CB 2.290 44.357 42.059 0.012 0.000 1.339 306 L HN 0.435 nan 8.230 nan 0.000 0.409 307 D N 2.846 123.261 120.400 0.024 0.000 2.494 307 D HA 0.251 4.891 4.640 -0.000 0.000 0.217 307 D C -0.083 176.242 176.300 0.042 0.000 1.153 307 D CA 0.243 54.261 54.000 0.031 0.000 0.954 307 D CB 1.474 42.290 40.800 0.027 0.000 1.034 307 D HN 0.024 nan 8.370 nan 0.000 0.518 308 V N 1.382 121.327 119.914 0.052 0.000 3.302 308 V HA 0.452 4.572 4.120 -0.000 0.000 0.316 308 V C -0.004 176.147 176.094 0.094 0.000 1.111 308 V CA -0.390 61.953 62.300 0.072 0.000 1.029 308 V CB 2.138 34.007 31.823 0.077 0.000 1.170 308 V HN 0.363 nan 8.190 nan 0.000 0.452 309 T N 3.430 118.051 114.554 0.112 0.000 2.910 309 T HA 0.399 4.749 4.350 -0.000 0.000 0.323 309 T C -1.070 173.739 174.700 0.183 0.000 1.091 309 T CA 0.284 62.453 62.100 0.116 0.000 0.960 309 T CB -0.148 68.772 68.868 0.087 0.000 1.024 309 T HN 0.548 nan 8.240 nan 0.000 0.509 310 Y N 1.813 122.132 120.300 0.031 0.000 2.631 310 Y HA 0.736 5.286 4.550 -0.000 0.000 0.328 310 Y C -0.194 175.719 175.900 0.022 0.000 1.118 310 Y CA -1.169 56.950 58.100 0.032 0.000 1.206 310 Y CB 1.784 40.251 38.460 0.012 0.000 1.337 310 Y HN 0.524 nan 8.280 nan 0.000 0.515 311 S N 0.693 115.754 115.700 -1.065 0.000 2.543 311 S HA 0.686 5.156 4.470 -0.000 0.000 0.274 311 S C -0.829 173.134 174.600 -1.063 0.000 1.149 311 S CA -0.338 57.409 58.200 -0.754 0.000 0.866 311 S CB 1.425 64.394 63.200 -0.385 0.000 1.111 311 S HN 1.473 nan 8.310 nan 0.000 0.457 312 G N 0.973 109.462 108.800 -0.518 0.000 2.603 312 G HA2 0.456 4.416 3.960 -0.000 0.000 0.686 312 G HA3 0.456 4.416 3.960 -0.000 0.000 0.686 312 G C -0.094 174.765 174.900 -0.067 0.000 1.286 312 G CA -0.224 44.709 45.100 -0.279 0.000 0.871 312 G HN 1.431 nan 8.290 nan 0.000 0.568 313 A N -0.294 122.545 122.820 0.031 0.000 2.407 313 A HA 0.543 4.863 4.320 -0.000 0.000 0.257 313 A C 0.714 178.398 177.584 0.166 0.000 1.131 313 A CA 1.167 53.253 52.037 0.080 0.000 0.803 313 A CB 0.024 19.052 19.000 0.047 0.000 1.083 313 A HN 0.909 nan 8.150 nan 0.000 0.512 314 E N -0.715 119.517 120.200 0.053 0.000 2.242 314 E HA 0.571 4.921 4.350 -0.000 0.000 0.275 314 E C -0.380 176.134 176.600 -0.144 0.000 1.002 314 E CA -0.210 56.120 56.400 -0.117 0.000 0.841 314 E CB 1.407 31.026 29.700 -0.135 0.000 1.109 314 E HN 0.659 nan 8.360 nan 0.000 0.394 315 M N -0.570 118.840 119.600 -0.316 0.000 2.490 315 M HA 0.371 4.851 4.480 -0.000 0.000 0.286 315 M C -1.842 174.338 176.300 -0.200 0.000 1.185 315 M CA -0.931 54.271 55.300 -0.163 0.000 0.912 315 M CB 2.200 34.757 32.600 -0.071 0.000 1.744 315 M HN 0.369 nan 8.290 nan 0.000 0.494 316 E N 2.841 123.026 120.200 -0.025 0.000 2.165 316 E HA 0.746 5.096 4.350 -0.000 0.000 0.266 316 E C -1.655 174.909 176.600 -0.060 0.000 0.889 316 E CA -0.780 55.637 56.400 0.027 0.000 0.756 316 E CB 2.605 32.403 29.700 0.164 0.000 1.131 316 E HN 0.804 nan 8.360 nan 0.000 0.411 317 I N 2.609 123.090 120.570 -0.148 0.000 2.509 317 I HA 0.556 4.726 4.170 -0.000 0.000 0.293 317 I C -0.065 175.848 176.117 -0.341 0.000 1.020 317 I CA -0.830 60.311 61.300 -0.265 0.000 1.088 317 I CB 1.539 39.305 38.000 -0.390 0.000 1.267 317 I HN 0.770 nan 8.210 nan 0.000 0.430 318 G N 6.373 115.020 108.800 -0.255 0.000 2.415 318 G HA2 0.456 4.416 3.960 -0.000 0.000 0.269 318 G HA3 0.456 4.416 3.960 -0.000 0.000 0.269 318 G C -1.302 173.530 174.900 -0.114 0.000 1.209 318 G CA -0.266 44.755 45.100 -0.131 0.000 0.835 318 G HN 0.537 nan 8.290 nan 0.000 0.534 319 F N 1.101 121.128 119.950 0.128 0.000 2.574 319 F HA 0.237 4.764 4.527 -0.000 0.000 0.313 319 F C 0.226 176.095 175.800 0.114 0.000 1.130 319 F CA -1.373 56.721 58.000 0.157 0.000 0.936 319 F CB 2.345 41.489 39.000 0.241 0.000 1.219 319 F HN 0.374 nan 8.300 nan 0.000 0.445 320 N N 3.098 121.977 118.700 0.298 0.000 2.427 320 N HA 0.027 4.766 4.740 -0.000 0.000 0.269 320 N C 0.974 176.471 175.510 -0.022 0.000 1.235 320 N CA 0.137 53.198 53.050 0.019 0.000 0.934 320 N CB 1.337 39.664 38.487 -0.266 0.000 1.121 320 N HN 0.501 nan 8.380 nan 0.000 0.480 321 V N 3.889 123.814 119.914 0.020 0.000 2.252 321 V HA -0.358 3.762 4.120 -0.000 0.000 0.255 321 V C 2.291 178.328 176.094 -0.096 0.000 1.071 321 V CA 2.355 64.677 62.300 0.037 0.000 1.050 321 V CB -1.136 30.713 31.823 0.043 0.000 0.654 321 V HN 0.669 nan 8.190 nan 0.000 0.448 322 S N -0.997 114.607 115.700 -0.160 0.000 2.365 322 S HA -0.249 4.221 4.470 -0.000 0.000 0.221 322 S C 1.873 176.408 174.600 -0.109 0.000 1.037 322 S CA 2.065 60.164 58.200 -0.167 0.000 1.060 322 S CB -0.685 62.388 63.200 -0.212 0.000 0.974 322 S HN 0.545 nan 8.310 nan 0.000 0.427 323 Y N 1.812 122.038 120.300 -0.125 0.000 2.132 323 Y HA -0.176 4.374 4.550 -0.000 0.000 0.280 323 Y C 2.613 178.344 175.900 -0.283 0.000 1.193 323 Y CA 0.180 58.194 58.100 -0.143 0.000 1.157 323 Y CB -1.580 36.825 38.460 -0.091 0.000 0.966 323 Y HN 0.079 nan 8.280 nan 0.000 0.511 324 V N -0.417 119.356 119.914 -0.236 0.000 2.453 324 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 324 V C 2.429 178.233 176.094 -0.484 0.000 1.048 324 V CA 1.368 63.363 62.300 -0.508 0.000 1.049 324 V CB -0.833 30.456 31.823 -0.889 0.000 0.672 324 V HN 0.328 nan 8.190 nan 0.000 0.457 325 L N -0.139 120.854 121.223 -0.384 0.000 2.056 325 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 325 L C 2.472 179.126 176.870 -0.360 0.000 1.078 325 L CA 1.486 56.132 54.840 -0.322 0.000 0.749 325 L CB -0.736 41.197 42.059 -0.211 0.000 0.901 325 L HN 0.338 nan 8.230 nan 0.000 0.433 326 D N -0.154 120.001 120.400 -0.409 0.000 2.133 326 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 326 D C 2.294 178.080 176.300 -0.856 0.000 0.997 326 D CA 1.311 54.896 54.000 -0.692 0.000 0.840 326 D CB -0.380 39.897 40.800 -0.871 0.000 0.947 326 D HN 0.142 nan 8.370 nan 0.000 0.452 327 V N 1.401 120.915 119.914 -0.666 0.000 2.287 327 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 327 V C 2.676 178.438 176.094 -0.553 0.000 1.053 327 V CA 1.227 63.115 62.300 -0.687 0.000 1.027 327 V CB -0.558 30.970 31.823 -0.492 0.000 0.646 327 V HN 0.209 nan 8.190 nan 0.000 0.447 328 L N -0.159 120.822 121.223 -0.405 0.000 2.141 328 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 328 L C 2.201 178.929 176.870 -0.236 0.000 1.094 328 L CA 1.753 56.428 54.840 -0.276 0.000 0.763 328 L CB -0.798 41.123 42.059 -0.230 0.000 0.908 328 L HN 0.456 nan 8.230 nan 0.000 0.437 329 N N 0.103 118.633 118.700 -0.285 0.000 2.135 329 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 329 N C 2.042 177.437 175.510 -0.192 0.000 1.027 329 N CA 0.967 53.886 53.050 -0.218 0.000 0.849 329 N CB -0.149 38.196 38.487 -0.237 0.000 1.002 329 N HN 0.251 nan 8.380 nan 0.000 0.425 330 A N 1.387 124.040 122.820 -0.278 0.000 1.948 330 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 330 A C 1.087 178.637 177.584 -0.056 0.000 1.177 330 A CA 1.046 53.015 52.037 -0.113 0.000 0.636 330 A CB -0.747 18.222 19.000 -0.052 0.000 0.815 330 A HN 0.222 nan 8.150 nan 0.000 0.449 331 L N 0.638 121.778 121.223 -0.138 0.000 2.395 331 L HA 0.092 4.432 4.340 -0.000 0.000 0.268 331 L C 0.207 177.055 176.870 -0.038 0.000 1.223 331 L CA -0.258 54.556 54.840 -0.044 0.000 1.093 331 L CB 0.187 42.208 42.059 -0.063 0.000 1.349 331 L HN 0.281 nan 8.230 nan 0.000 0.427 332 K N 0.894 121.287 120.400 -0.011 0.000 2.773 332 K HA -0.006 4.314 4.320 -0.000 0.000 0.222 332 K C 0.777 177.375 176.600 -0.002 0.000 0.985 332 K CA -0.161 56.119 56.287 -0.011 0.000 1.126 332 K CB -0.591 31.910 32.500 0.002 0.000 0.919 332 K HN 0.658 nan 8.250 nan 0.000 0.487 333 C N -1.520 117.779 119.300 -0.001 0.000 2.596 333 C HA 0.367 4.827 4.460 -0.000 0.000 0.372 333 C C 1.507 176.500 174.990 0.004 0.000 1.881 333 C CA -0.732 58.290 59.018 0.007 0.000 1.902 333 C CB 1.053 28.803 27.740 0.017 0.000 1.922 333 C HN 0.283 nan 8.230 nan 0.000 0.495 334 E N 0.658 120.864 120.200 0.011 0.000 2.192 334 E HA 0.166 4.516 4.350 -0.000 0.000 0.196 334 E C -0.267 176.343 176.600 0.017 0.000 0.922 334 E CA 0.732 57.139 56.400 0.012 0.000 0.924 334 E CB -0.545 29.164 29.700 0.015 0.000 0.911 334 E HN 0.683 nan 8.360 nan 0.000 0.478 335 N N 0.541 119.254 118.700 0.022 0.000 2.408 335 N HA 0.309 5.049 4.740 -0.000 0.000 0.280 335 N C -1.069 174.460 175.510 0.031 0.000 1.002 335 N CA -0.245 52.823 53.050 0.029 0.000 0.907 335 N CB 2.373 40.880 38.487 0.033 0.000 1.161 335 N HN -0.203 nan 8.380 nan 0.000 0.488 336 V N 2.055 121.989 119.914 0.034 0.000 2.435 336 V HA 0.452 4.571 4.120 -0.000 0.000 0.290 336 V C 0.353 176.476 176.094 0.049 0.000 1.030 336 V CA -0.764 61.556 62.300 0.034 0.000 0.881 336 V CB 1.321 33.154 31.823 0.017 0.000 0.983 336 V HN 0.582 nan 8.190 nan 0.000 0.445 337 R N 4.248 124.776 120.500 0.047 0.000 2.598 337 R HA 0.832 5.172 4.340 -0.000 0.000 0.279 337 R C -0.805 175.520 176.300 0.041 0.000 0.984 337 R CA -0.580 55.549 56.100 0.048 0.000 0.999 337 R CB 1.478 31.799 30.300 0.035 0.000 1.114 337 R HN 0.777 nan 8.270 nan 0.000 0.493 338 M N 3.259 122.883 119.600 0.040 0.000 2.531 338 M HA 0.400 4.880 4.480 -0.000 0.000 0.286 338 M C -1.891 174.395 176.300 -0.024 0.000 1.232 338 M CA -0.737 54.587 55.300 0.041 0.000 0.877 338 M CB 2.531 35.196 32.600 0.108 0.000 1.726 338 M HN 0.627 nan 8.290 nan 0.000 0.463 339 M N 4.415 123.996 119.600 -0.032 0.000 2.124 339 M HA 0.457 4.936 4.480 -0.000 0.000 0.280 339 M C -1.612 174.715 176.300 0.045 0.000 0.954 339 M CA -0.236 54.999 55.300 -0.107 0.000 0.958 339 M CB 1.772 34.225 32.600 -0.245 0.000 1.611 339 M HN 0.470 nan 8.290 nan 0.000 0.449 340 L N 0.693 121.987 121.223 0.118 0.000 2.421 340 L HA 0.815 5.155 4.340 -0.000 0.000 0.267 340 L C 0.772 177.715 176.870 0.122 0.000 1.036 340 L CA -0.221 54.702 54.840 0.139 0.000 0.829 340 L CB 1.519 43.678 42.059 0.166 0.000 1.437 340 L HN 0.690 nan 8.230 nan 0.000 0.488 341 T N -2.549 112.065 114.554 0.100 0.000 3.631 341 T HA 0.209 4.559 4.350 -0.000 0.000 0.264 341 T C -1.082 173.654 174.700 0.060 0.000 0.974 341 T CA 0.049 62.196 62.100 0.078 0.000 1.143 341 T CB 0.526 69.433 68.868 0.065 0.000 1.149 341 T HN 0.547 nan 8.240 nan 0.000 0.410 342 D N -0.153 120.277 120.400 0.049 0.000 2.753 342 D HA 0.435 5.074 4.640 -0.000 0.000 0.224 342 D C 0.291 176.601 176.300 0.017 0.000 1.213 342 D CA -0.192 53.827 54.000 0.032 0.000 0.833 342 D CB 1.997 42.816 40.800 0.031 0.000 1.607 342 D HN 0.151 nan 8.370 nan 0.000 0.463 343 S N 0.201 115.901 115.700 0.001 0.000 2.593 343 S HA 0.086 4.556 4.470 -0.000 0.000 0.217 343 S C 0.876 175.469 174.600 -0.012 0.000 0.966 343 S CA 0.353 58.535 58.200 -0.029 0.000 0.914 343 S CB -0.200 62.982 63.200 -0.030 0.000 0.776 343 S HN 0.476 nan 8.310 nan 0.000 0.523 344 V N -0.768 119.156 119.914 0.017 0.000 2.967 344 V HA 0.603 4.723 4.120 -0.000 0.000 0.364 344 V C -0.340 175.783 176.094 0.048 0.000 1.373 344 V CA -0.057 62.264 62.300 0.034 0.000 1.193 344 V CB -0.606 31.235 31.823 0.031 0.000 1.236 344 V HN 0.510 nan 8.190 nan 0.000 0.582 345 S N -0.493 115.242 115.700 0.057 0.000 2.536 345 S HA 0.666 5.136 4.470 -0.000 0.000 0.271 345 S C -0.115 174.541 174.600 0.093 0.000 1.134 345 S CA 0.102 58.341 58.200 0.065 0.000 0.897 345 S CB 1.501 64.730 63.200 0.048 0.000 1.094 345 S HN 1.588 nan 8.310 nan 0.000 0.473 346 S N 1.441 117.197 115.700 0.093 0.000 2.711 346 S HA 0.227 4.696 4.470 -0.000 0.000 0.320 346 S C 0.207 174.884 174.600 0.129 0.000 1.240 346 S CA -0.394 57.872 58.200 0.111 0.000 1.034 346 S CB -0.511 62.731 63.200 0.069 0.000 0.741 346 S HN 1.092 nan 8.310 nan 0.000 0.496 347 V N 3.651 123.669 119.914 0.172 0.000 2.667 347 V HA 0.495 4.614 4.120 -0.000 0.000 0.308 347 V C 0.104 176.265 176.094 0.113 0.000 1.048 347 V CA -0.782 61.626 62.300 0.181 0.000 0.928 347 V CB 1.740 33.772 31.823 0.347 0.000 1.004 347 V HN 0.974 nan 8.190 nan 0.000 0.444 348 Q N 2.785 122.635 119.800 0.084 0.000 2.508 348 Q HA 0.479 4.819 4.340 -0.000 0.000 0.247 348 Q C -1.237 174.798 176.000 0.059 0.000 1.047 348 Q CA -0.609 55.230 55.803 0.060 0.000 0.783 348 Q CB 0.986 29.743 28.738 0.031 0.000 1.172 348 Q HN 0.651 nan 8.270 nan 0.000 0.515 349 I N 3.133 123.749 120.570 0.077 0.000 2.823 349 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 349 I C 0.110 176.313 176.117 0.142 0.000 1.091 349 I CA 0.374 61.717 61.300 0.072 0.000 1.365 349 I CB 0.991 38.995 38.000 0.007 0.000 1.427 349 I HN 0.660 nan 8.210 nan 0.000 0.583 350 E N 1.418 121.689 120.200 0.119 0.000 2.405 350 E HA 0.209 4.559 4.350 -0.000 0.000 0.283 350 E C -1.715 174.940 176.600 0.091 0.000 1.140 350 E CA -0.951 55.539 56.400 0.150 0.000 0.904 350 E CB 0.377 30.131 29.700 0.090 0.000 1.209 350 E HN 0.420 nan 8.360 nan 0.000 0.428 351 D N 0.721 121.180 120.400 0.098 0.000 2.400 351 D HA 0.306 4.946 4.640 -0.000 0.000 0.238 351 D C 0.670 176.998 176.300 0.047 0.000 1.157 351 D CA 0.929 54.966 54.000 0.062 0.000 0.889 351 D CB 1.580 42.417 40.800 0.062 0.000 1.199 351 D HN 0.600 nan 8.370 nan 0.000 0.436 352 A N 3.451 126.294 122.820 0.039 0.000 1.850 352 A HA 0.212 4.532 4.320 -0.000 0.000 0.212 352 A C 2.150 179.753 177.584 0.032 0.000 1.208 352 A CA 1.390 53.449 52.037 0.037 0.000 0.609 352 A CB -1.219 17.803 19.000 0.038 0.000 0.860 352 A HN 0.696 nan 8.150 nan 0.000 0.448 353 A N -0.261 122.577 122.820 0.030 0.000 1.971 353 A HA -0.027 4.293 4.320 -0.000 0.000 0.222 353 A C 1.674 179.272 177.584 0.024 0.000 1.182 353 A CA 2.362 54.414 52.037 0.026 0.000 0.649 353 A CB -0.768 18.246 19.000 0.024 0.000 0.818 353 A HN 1.317 nan 8.150 nan 0.000 0.458 354 S N -3.743 111.972 115.700 0.026 0.000 2.768 354 S HA 0.597 5.067 4.470 -0.000 0.000 0.299 354 S C -0.242 174.369 174.600 0.019 0.000 1.165 354 S CA -0.225 57.987 58.200 0.020 0.000 0.846 354 S CB 1.258 64.469 63.200 0.019 0.000 1.190 354 S HN 0.293 nan 8.310 nan 0.000 0.514 355 Q N -0.013 119.792 119.800 0.008 0.000 2.103 355 Q HA 0.281 4.621 4.340 -0.000 0.000 0.219 355 Q C 1.148 177.134 176.000 -0.024 0.000 0.784 355 Q CA -0.074 55.727 55.803 -0.002 0.000 1.014 355 Q CB 0.708 29.446 28.738 0.000 0.000 1.183 355 Q HN 0.671 nan 8.270 nan 0.000 0.469 356 S N 1.381 117.068 115.700 -0.020 0.000 2.372 356 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 356 S C 0.954 175.503 174.600 -0.085 0.000 1.044 356 S CA 1.507 59.683 58.200 -0.040 0.000 1.050 356 S CB 0.010 63.198 63.200 -0.021 0.000 0.901 356 S HN 0.495 nan 8.310 nan 0.000 0.447 357 A N -0.152 122.620 122.820 -0.080 0.000 2.386 357 A HA 0.878 5.198 4.320 -0.000 0.000 0.308 357 A C -0.704 176.745 177.584 -0.224 0.000 1.128 357 A CA -0.214 51.708 52.037 -0.192 0.000 0.789 357 A CB 1.590 20.512 19.000 -0.130 0.000 1.325 357 A HN 0.612 nan 8.150 nan 0.000 0.437 358 A N 0.088 122.621 122.820 -0.479 0.000 2.540 358 A HA 0.700 5.020 4.320 -0.000 0.000 0.297 358 A C -1.714 175.496 177.584 -0.622 0.000 1.056 358 A CA -0.401 51.432 52.037 -0.340 0.000 0.700 358 A CB 0.686 19.588 19.000 -0.163 0.000 1.280 358 A HN 0.847 nan 8.150 nan 0.000 0.398 359 Y N -0.055 120.240 120.300 -0.010 0.000 2.587 359 Y HA 0.739 5.289 4.550 -0.000 0.000 0.337 359 Y C 0.040 175.935 175.900 -0.008 0.000 1.065 359 Y CA -1.117 56.981 58.100 -0.004 0.000 1.126 359 Y CB 2.313 40.791 38.460 0.029 0.000 1.279 359 Y HN 0.451 nan 8.280 nan 0.000 0.489 360 V N 2.180 122.169 119.914 0.126 0.000 2.668 360 V HA 0.525 4.645 4.120 -0.000 0.000 0.304 360 V C -1.282 174.839 176.094 0.045 0.000 1.071 360 V CA -0.819 61.523 62.300 0.070 0.000 0.894 360 V CB 1.887 33.735 31.823 0.042 0.000 1.008 360 V HN 0.533 nan 8.190 nan 0.000 0.425 361 V N 4.983 124.917 119.914 0.034 0.000 2.531 361 V HA 0.506 4.626 4.120 -0.000 0.000 0.301 361 V C 0.008 176.176 176.094 0.123 0.000 1.034 361 V CA -0.695 61.608 62.300 0.005 0.000 0.865 361 V CB 2.015 33.763 31.823 -0.126 0.000 0.995 361 V HN 0.746 nan 8.190 nan 0.000 0.424 362 M N 7.336 127.020 119.600 0.140 0.000 2.200 362 M HA 0.331 4.811 4.480 -0.000 0.000 0.355 362 M C -2.005 174.520 176.300 0.375 0.000 1.283 362 M CA -2.021 53.410 55.300 0.218 0.000 1.124 362 M CB 1.144 33.845 32.600 0.170 0.000 1.625 362 M HN 0.425 nan 8.290 nan 0.000 0.463 363 P HA 0.181 nan 4.420 nan 0.000 0.275 363 P C -0.871 176.605 177.300 0.294 0.000 1.270 363 P CA -0.401 62.952 63.100 0.421 0.000 0.791 363 P CB 0.905 32.648 31.700 0.072 0.000 1.089 364 M N -0.271 119.464 119.600 0.225 0.000 2.598 364 M HA 0.370 4.850 4.480 -0.000 0.000 0.317 364 M C 0.104 176.466 176.300 0.102 0.000 1.179 364 M CA -1.130 54.278 55.300 0.179 0.000 0.936 364 M CB 2.192 34.908 32.600 0.195 0.000 1.713 364 M HN 0.175 nan 8.290 nan 0.000 0.460 365 R N 3.040 123.600 120.500 0.100 0.000 2.446 365 R HA 0.202 4.542 4.340 -0.000 0.000 0.314 365 R C -1.126 175.211 176.300 0.061 0.000 1.003 365 R CA -0.143 56.001 56.100 0.074 0.000 1.018 365 R CB -0.076 30.272 30.300 0.081 0.000 0.945 365 R HN 0.629 nan 8.270 nan 0.000 0.419 366 L N 0.000 121.244 121.223 0.035 0.000 2.949 366 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 366 L CA 0.000 54.852 54.840 0.020 0.000 0.813 366 L CB 0.000 42.059 42.059 0.001 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502