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 1do2_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDKHIIGQD NAKRSVAIAL RNRWRRMQLN EELRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EATKFTEVGY VGKEVDSIIR DATA SEQUENCE DLTDAAVKMV RVQAIEKNRY RAEELAEERI LDVLIPPAKN NWGQTEQQQE DATA SEQUENCE PSAARQAFRK KLREGQLDDK EIEXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXKQ KARKLKIKDA MKLLIEEEAA KLVNPEELKQ DAIDAVEQHG DATA SEQUENCE IVFIDEIDKI CKRGESSGPD VSREGVQRDL LPLVEGCTVS TKHGMVKTDH DATA SEQUENCE ILFIASGAFQ IAKPSDLIPE LQGRLPIRVE LQALTTSDFE RILTEPNASI DATA SEQUENCE TVQYKALMAT EGVNIEFTDS GIKRIAEAAW QVNESTENIG ARRLHTVLER DATA SEQUENCE LMEEISYDAS DLSGQNITID ADYVSKHLDA LVADEDLSRF IL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.482 174.600 -0.196 0.000 1.055 2 S CA 0.000 58.115 58.200 -0.142 0.000 1.107 2 S CB 0.000 63.126 63.200 -0.124 0.000 0.593 3 E N 0.936 120.922 120.200 -0.357 0.000 2.339 3 E HA 0.695 5.045 4.350 0.000 0.000 0.262 3 E C -0.857 175.575 176.600 -0.280 0.000 0.934 3 E CA -0.816 55.423 56.400 -0.268 0.000 0.802 3 E CB 0.774 30.334 29.700 -0.234 0.000 1.275 3 E HN 0.565 nan 8.360 nan 0.000 0.427 4 M N 0.870 120.359 119.600 -0.184 0.000 2.239 4 M HA 0.151 4.631 4.480 0.000 0.000 0.348 4 M C 0.660 176.859 176.300 -0.169 0.000 1.239 4 M CA -0.003 55.206 55.300 -0.152 0.000 1.114 4 M CB 0.224 32.765 32.600 -0.098 0.000 1.641 4 M HN 0.536 nan 8.290 nan 0.000 0.453 5 T N 1.308 115.770 114.554 -0.154 0.000 2.640 5 T HA 0.199 4.549 4.350 0.000 0.000 0.316 5 T C -1.644 173.010 174.700 -0.077 0.000 1.036 5 T CA -1.254 60.766 62.100 -0.133 0.000 1.009 5 T CB 0.175 68.983 68.868 -0.099 0.000 1.017 5 T HN 0.507 nan 8.240 nan 0.000 0.530 6 P HA -0.269 nan 4.420 nan 0.000 0.209 6 P C 1.810 179.098 177.300 -0.021 0.000 1.167 6 P CA 1.794 64.884 63.100 -0.017 0.000 0.941 6 P CB -0.237 31.463 31.700 0.001 0.000 0.787 7 R N 0.786 121.274 120.500 -0.020 0.000 2.127 7 R HA -0.142 4.198 4.340 0.000 0.000 0.238 7 R C 1.851 178.134 176.300 -0.028 0.000 1.134 7 R CA 1.616 57.705 56.100 -0.019 0.000 0.975 7 R CB -1.651 28.638 30.300 -0.018 0.000 0.865 7 R HN 0.290 nan 8.270 nan 0.000 0.447 8 E N 0.637 120.813 120.200 -0.040 0.000 2.160 8 E HA -0.143 4.207 4.350 0.000 0.000 0.195 8 E C 2.062 178.636 176.600 -0.044 0.000 0.991 8 E CA 1.619 57.990 56.400 -0.048 0.000 0.810 8 E CB -0.125 29.534 29.700 -0.068 0.000 0.742 8 E HN 0.461 nan 8.360 nan 0.000 0.466 9 I N -0.224 120.322 120.570 -0.041 0.000 2.235 9 I HA -0.208 3.962 4.170 0.000 0.000 0.241 9 I C 2.399 178.503 176.117 -0.021 0.000 1.085 9 I CA 0.417 61.696 61.300 -0.034 0.000 1.378 9 I CB -0.394 37.588 38.000 -0.030 0.000 1.076 9 I HN -0.082 nan 8.210 nan 0.000 0.415 10 V N 0.769 120.673 119.914 -0.017 0.000 2.250 10 V HA -0.372 3.749 4.120 0.000 0.000 0.250 10 V C 2.660 178.746 176.094 -0.013 0.000 1.060 10 V CA 2.550 64.844 62.300 -0.010 0.000 1.030 10 V CB -0.711 31.107 31.823 -0.008 0.000 0.643 10 V HN 0.431 nan 8.190 nan 0.000 0.445 11 S N -0.447 115.241 115.700 -0.020 0.000 2.369 11 S HA -0.324 4.146 4.470 0.000 0.000 0.225 11 S C 1.952 176.535 174.600 -0.028 0.000 1.043 11 S CA 2.079 60.263 58.200 -0.026 0.000 1.074 11 S CB -0.478 62.704 63.200 -0.029 0.000 0.962 11 S HN 0.773 nan 8.310 nan 0.000 0.433 12 E N 0.431 120.618 120.200 -0.021 0.000 2.472 12 E HA -0.037 4.313 4.350 0.000 0.000 0.200 12 E C 1.591 178.206 176.600 0.025 0.000 1.046 12 E CA 0.400 56.795 56.400 -0.009 0.000 0.871 12 E CB -0.161 29.536 29.700 -0.006 0.000 0.806 12 E HN 0.315 nan 8.360 nan 0.000 0.533 13 L N 0.403 121.636 121.223 0.016 0.000 2.200 13 L HA 0.065 4.405 4.340 0.000 0.000 0.200 13 L C 0.821 177.715 176.870 0.041 0.000 1.072 13 L CA 1.508 56.374 54.840 0.043 0.000 0.787 13 L CB -0.175 41.892 42.059 0.013 0.000 0.957 13 L HN 0.106 nan 8.230 nan 0.000 0.459 14 D N -1.140 119.260 120.400 -0.001 0.000 2.379 14 D HA -0.121 4.519 4.640 0.000 0.000 0.243 14 D C 1.573 177.834 176.300 -0.065 0.000 1.088 14 D CA 0.306 54.297 54.000 -0.014 0.000 0.925 14 D CB -0.227 40.562 40.800 -0.018 0.000 0.888 14 D HN 0.216 nan 8.370 nan 0.000 0.529 15 K N -0.099 120.229 120.400 -0.120 0.000 2.288 15 K HA -0.039 4.281 4.320 0.000 0.000 0.201 15 K C 0.666 176.890 176.600 -0.625 0.000 1.048 15 K CA 0.822 56.884 56.287 -0.374 0.000 0.956 15 K CB 0.159 32.374 32.500 -0.474 0.000 0.746 15 K HN 0.531 nan 8.250 nan 0.000 0.461 16 H N -2.036 117.021 119.070 -0.022 0.000 3.540 16 H HA 0.249 4.805 4.556 0.000 0.000 0.259 16 H C -0.156 175.166 175.328 -0.011 0.000 1.197 16 H CA -0.154 55.883 56.048 -0.019 0.000 1.136 16 H CB 1.021 30.766 29.762 -0.028 0.000 1.605 16 H HN -0.055 nan 8.280 nan 0.000 0.657 17 I N 1.934 122.559 120.570 0.091 0.000 2.498 17 I HA 0.237 4.407 4.170 0.000 0.000 0.290 17 I C -0.637 175.504 176.117 0.039 0.000 1.032 17 I CA -0.931 60.407 61.300 0.063 0.000 1.073 17 I CB 2.380 40.411 38.000 0.051 0.000 1.251 17 I HN -0.141 nan 8.210 nan 0.000 0.426 18 I N 4.694 125.293 120.570 0.048 0.000 2.440 18 I HA 0.564 4.734 4.170 0.000 0.000 0.294 18 I C 1.121 177.260 176.117 0.038 0.000 0.995 18 I CA 0.453 61.777 61.300 0.040 0.000 1.306 18 I CB 0.978 39.011 38.000 0.056 0.000 1.407 18 I HN 0.796 nan 8.210 nan 0.000 0.501 19 G N 4.131 112.946 108.800 0.024 0.000 2.546 19 G HA2 -0.314 3.646 3.960 0.000 0.000 0.346 19 G HA3 -0.314 3.646 3.960 0.000 0.000 0.346 19 G C 0.171 175.086 174.900 0.025 0.000 1.334 19 G CA 0.401 45.513 45.100 0.020 0.000 0.925 19 G HN 0.798 nan 8.290 nan 0.000 0.537 20 Q N -0.736 119.079 119.800 0.025 0.000 2.468 20 Q HA -0.282 4.058 4.340 0.000 0.000 0.256 20 Q C 1.427 177.441 176.000 0.023 0.000 0.984 20 Q CA 1.810 57.630 55.803 0.028 0.000 1.110 20 Q CB -1.854 26.907 28.738 0.039 0.000 1.527 20 Q HN 1.109 nan 8.270 nan 0.000 0.535 21 D N 1.678 122.088 120.400 0.017 0.000 2.154 21 D HA -0.283 4.357 4.640 0.000 0.000 0.190 21 D C 1.173 177.482 176.300 0.015 0.000 1.003 21 D CA 2.374 56.382 54.000 0.013 0.000 0.849 21 D CB -0.615 40.189 40.800 0.008 0.000 0.942 21 D HN 0.567 nan 8.370 nan 0.000 0.446 22 N N 2.672 121.381 118.700 0.014 0.000 2.064 22 N HA -0.283 4.458 4.740 0.000 0.000 0.200 22 N C 2.102 177.625 175.510 0.021 0.000 1.028 22 N CA 2.908 55.967 53.050 0.015 0.000 0.880 22 N CB -1.156 37.339 38.487 0.013 0.000 1.062 22 N HN 0.434 nan 8.380 nan 0.000 0.454 23 A N 0.853 123.689 122.820 0.026 0.000 1.892 23 A HA -0.253 4.067 4.320 0.000 0.000 0.218 23 A C 2.118 179.722 177.584 0.034 0.000 1.188 23 A CA 2.256 54.315 52.037 0.036 0.000 0.631 23 A CB -0.702 18.325 19.000 0.045 0.000 0.822 23 A HN 0.497 nan 8.150 nan 0.000 0.447 24 K N -0.711 119.703 120.400 0.025 0.000 2.032 24 K HA -0.171 4.149 4.320 0.000 0.000 0.209 24 K C 2.279 178.890 176.600 0.018 0.000 1.048 24 K CA 1.371 57.668 56.287 0.017 0.000 0.927 24 K CB -0.307 32.200 32.500 0.011 0.000 0.712 24 K HN 0.380 nan 8.250 nan 0.000 0.441 25 R N 1.117 121.628 120.500 0.018 0.000 2.122 25 R HA -0.146 4.194 4.340 0.000 0.000 0.236 25 R C 2.572 178.889 176.300 0.028 0.000 1.129 25 R CA 2.052 58.164 56.100 0.019 0.000 0.925 25 R CB -1.112 29.198 30.300 0.018 0.000 0.850 25 R HN 0.210 nan 8.270 nan 0.000 0.431 26 S N 1.168 116.888 115.700 0.032 0.000 2.377 26 S HA -0.172 4.298 4.470 0.000 0.000 0.224 26 S C 2.171 176.801 174.600 0.050 0.000 1.042 26 S CA 1.652 59.877 58.200 0.043 0.000 1.086 26 S CB -0.896 62.331 63.200 0.045 0.000 0.995 26 S HN 0.183 nan 8.310 nan 0.000 0.428 27 V N 1.880 121.823 119.914 0.049 0.000 2.453 27 V HA -0.247 3.873 4.120 0.000 0.000 0.252 27 V C 2.477 178.593 176.094 0.035 0.000 1.068 27 V CA 1.888 64.216 62.300 0.047 0.000 1.070 27 V CB -1.107 30.733 31.823 0.029 0.000 0.664 27 V HN 0.547 nan 8.190 nan 0.000 0.461 28 A N -0.197 122.639 122.820 0.027 0.000 1.840 28 A HA -0.120 4.200 4.320 0.000 0.000 0.214 28 A C 2.032 179.638 177.584 0.036 0.000 1.198 28 A CA 1.850 53.899 52.037 0.020 0.000 0.608 28 A CB -0.634 18.372 19.000 0.011 0.000 0.839 28 A HN 0.506 nan 8.150 nan 0.000 0.443 29 I N 0.375 120.970 120.570 0.043 0.000 2.074 29 I HA -0.400 3.770 4.170 0.000 0.000 0.238 29 I C 2.969 179.133 176.117 0.078 0.000 1.037 29 I CA 1.691 63.027 61.300 0.059 0.000 1.301 29 I CB -0.676 37.358 38.000 0.056 0.000 1.016 29 I HN 0.368 nan 8.210 nan 0.000 0.400 30 A N 0.754 123.619 122.820 0.076 0.000 1.909 30 A HA -0.283 4.037 4.320 0.000 0.000 0.221 30 A C 2.329 179.973 177.584 0.100 0.000 1.223 30 A CA 2.182 54.273 52.037 0.090 0.000 0.658 30 A CB -1.134 17.921 19.000 0.091 0.000 0.831 30 A HN 0.451 nan 8.150 nan 0.000 0.462 31 L N -0.437 120.835 121.223 0.082 0.000 1.997 31 L HA -0.228 4.112 4.340 0.000 0.000 0.216 31 L C 2.578 179.519 176.870 0.119 0.000 1.074 31 L CA 2.725 57.613 54.840 0.080 0.000 0.763 31 L CB -1.262 40.818 42.059 0.036 0.000 0.890 31 L HN 0.627 nan 8.230 nan 0.000 0.434 32 R N 0.032 120.601 120.500 0.114 0.000 2.083 32 R HA -0.204 4.136 4.340 0.000 0.000 0.237 32 R C 1.956 178.446 176.300 0.316 0.000 1.137 32 R CA 2.083 58.293 56.100 0.184 0.000 0.951 32 R CB -0.278 30.104 30.300 0.136 0.000 0.851 32 R HN 0.409 nan 8.270 nan 0.000 0.434 33 N N 0.215 119.039 118.700 0.207 0.000 2.094 33 N HA -0.163 4.577 4.740 0.000 0.000 0.191 33 N C 1.562 177.167 175.510 0.158 0.000 1.023 33 N CA 1.402 54.552 53.050 0.166 0.000 0.857 33 N CB -0.189 38.364 38.487 0.110 0.000 1.013 33 N HN 0.161 nan 8.380 nan 0.000 0.426 34 R N -0.554 120.049 120.500 0.171 0.000 2.153 34 R HA -0.208 4.132 4.340 0.000 0.000 0.252 34 R C 1.996 178.407 176.300 0.186 0.000 1.158 34 R CA 1.649 57.845 56.100 0.160 0.000 0.975 34 R CB -0.593 29.816 30.300 0.181 0.000 0.871 34 R HN 0.536 nan 8.270 nan 0.000 0.450 35 W N 0.940 122.265 121.300 0.041 0.000 2.481 35 W HA -0.030 4.630 4.660 0.000 0.000 0.293 35 W C 2.040 178.573 176.519 0.025 0.000 1.201 35 W CA 0.516 57.882 57.345 0.035 0.000 1.328 35 W CB -0.229 29.250 29.460 0.031 0.000 1.112 35 W HN -0.156 nan 8.180 nan 0.000 0.546 36 R N 0.512 120.856 120.500 -0.260 0.000 2.133 36 R HA -0.216 4.124 4.340 0.000 0.000 0.247 36 R C 2.446 178.467 176.300 -0.465 0.000 1.151 36 R CA 2.278 57.978 56.100 -0.668 0.000 0.971 36 R CB -0.637 29.564 30.300 -0.165 0.000 0.866 36 R HN 0.192 nan 8.270 nan 0.000 0.447 37 R N -0.297 120.064 120.500 -0.232 0.000 2.105 37 R HA -0.151 4.189 4.340 0.000 0.000 0.239 37 R C 1.763 177.947 176.300 -0.193 0.000 1.135 37 R CA 1.661 57.667 56.100 -0.156 0.000 0.967 37 R CB -0.087 30.168 30.300 -0.076 0.000 0.861 37 R HN 0.110 nan 8.270 nan 0.000 0.442 38 M N 0.359 119.808 119.600 -0.250 0.000 2.279 38 M HA -0.144 4.336 4.480 0.000 0.000 0.264 38 M C 1.895 178.051 176.300 -0.240 0.000 1.062 38 M CA 1.517 56.694 55.300 -0.205 0.000 1.099 38 M CB -0.043 32.459 32.600 -0.163 0.000 1.394 38 M HN 0.027 nan 8.290 nan 0.000 0.426 39 Q N -0.293 119.271 119.800 -0.393 0.000 2.123 39 Q HA 0.156 4.496 4.340 0.000 0.000 0.196 39 Q C 0.649 176.534 176.000 -0.192 0.000 0.958 39 Q CA 0.513 56.125 55.803 -0.318 0.000 0.841 39 Q CB -0.550 27.899 28.738 -0.481 0.000 0.915 39 Q HN 0.403 nan 8.270 nan 0.000 0.455 40 L N 3.862 124.972 121.223 -0.189 0.000 2.774 40 L HA -0.066 4.274 4.340 0.000 0.000 0.279 40 L C -0.265 176.564 176.870 -0.068 0.000 1.137 40 L CA -0.300 54.474 54.840 -0.109 0.000 1.021 40 L CB -1.038 40.965 42.059 -0.093 0.000 1.366 40 L HN 0.173 nan 8.230 nan 0.000 0.471 41 N N 2.260 120.928 118.700 -0.053 0.000 2.024 41 N HA -0.193 4.547 4.740 0.000 0.000 0.282 41 N C 1.156 176.660 175.510 -0.010 0.000 1.234 41 N CA -0.088 52.944 53.050 -0.029 0.000 0.817 41 N CB 0.318 38.792 38.487 -0.022 0.000 1.051 41 N HN 0.524 nan 8.380 nan 0.000 0.478 42 E N 1.425 121.625 120.200 0.000 0.000 2.276 42 E HA -0.425 3.925 4.350 0.000 0.000 0.226 42 E C 1.488 178.104 176.600 0.026 0.000 1.090 42 E CA 2.058 58.470 56.400 0.020 0.000 0.930 42 E CB -0.201 29.503 29.700 0.007 0.000 0.791 42 E HN 0.760 nan 8.360 nan 0.000 0.467 43 E N 0.331 120.538 120.200 0.012 0.000 2.095 43 E HA -0.211 4.139 4.350 0.000 0.000 0.212 43 E C 1.798 178.411 176.600 0.022 0.000 1.044 43 E CA 2.146 58.554 56.400 0.012 0.000 0.857 43 E CB -0.450 29.253 29.700 0.004 0.000 0.764 43 E HN 0.355 nan 8.360 nan 0.000 0.462 44 L N 0.014 121.246 121.223 0.015 0.000 2.653 44 L HA 0.337 4.677 4.340 0.000 0.000 0.231 44 L C 1.774 178.661 176.870 0.029 0.000 1.153 44 L CA -0.056 54.794 54.840 0.017 0.000 0.933 44 L CB -0.151 41.907 42.059 -0.001 0.000 1.175 44 L HN -0.066 nan 8.230 nan 0.000 0.473 45 R N 0.639 121.171 120.500 0.053 0.000 2.190 45 R HA -0.099 4.241 4.340 0.000 0.000 0.209 45 R C 1.187 177.562 176.300 0.124 0.000 1.100 45 R CA 1.615 57.767 56.100 0.086 0.000 0.887 45 R CB -0.527 29.864 30.300 0.152 0.000 0.767 45 R HN 0.271 nan 8.270 nan 0.000 0.466 46 H N -0.390 118.714 119.070 0.057 0.000 2.832 46 H HA 0.118 4.674 4.556 0.000 0.000 0.297 46 H C -0.109 175.255 175.328 0.059 0.000 1.103 46 H CA 0.626 56.741 56.048 0.111 0.000 1.201 46 H CB -0.141 29.688 29.762 0.111 0.000 1.291 46 H HN 0.297 nan 8.280 nan 0.000 0.614 47 E N 0.007 120.272 120.200 0.109 0.000 2.812 47 E HA 0.213 4.563 4.350 0.000 0.000 0.211 47 E C -1.163 175.455 176.600 0.031 0.000 0.986 47 E CA -0.164 56.271 56.400 0.058 0.000 1.119 47 E CB 0.409 30.137 29.700 0.048 0.000 1.046 47 E HN 0.016 nan 8.360 nan 0.000 0.474 48 V N 1.123 121.054 119.914 0.028 0.000 2.569 48 V HA 0.340 4.460 4.120 0.000 0.000 0.301 48 V C 0.018 176.125 176.094 0.021 0.000 1.044 48 V CA -0.657 61.655 62.300 0.019 0.000 0.874 48 V CB 1.769 33.600 31.823 0.014 0.000 1.002 48 V HN 0.320 nan 8.190 nan 0.000 0.424 49 T N 5.042 119.604 114.554 0.014 0.000 2.898 49 T HA 0.269 4.619 4.350 0.000 0.000 0.301 49 T C -0.991 173.739 174.700 0.051 0.000 1.049 49 T CA -1.070 61.041 62.100 0.018 0.000 1.095 49 T CB 1.482 70.355 68.868 0.008 0.000 0.976 49 T HN 0.564 nan 8.240 nan 0.000 0.539 50 P HA 0.016 nan 4.420 nan 0.000 0.229 50 P C -0.513 176.850 177.300 0.105 0.000 1.160 50 P CA 0.441 63.608 63.100 0.112 0.000 0.777 50 P CB -0.092 31.703 31.700 0.158 0.000 0.814 51 K N 0.439 120.892 120.400 0.088 0.000 6.402 51 K HA -0.082 4.238 4.320 0.000 0.000 0.650 51 K C -0.575 176.089 176.600 0.107 0.000 1.670 51 K CA 0.513 56.847 56.287 0.078 0.000 1.619 51 K CB -2.295 30.245 32.500 0.066 0.000 1.825 51 K HN 0.345 nan 8.250 nan 0.000 0.338 52 N N 2.433 121.202 118.700 0.116 0.000 2.508 52 N HA 0.497 5.237 4.740 0.000 0.000 0.285 52 N C 0.633 176.214 175.510 0.117 0.000 1.144 52 N CA -0.479 52.664 53.050 0.155 0.000 0.978 52 N CB 1.119 39.730 38.487 0.207 0.000 1.180 52 N HN 0.330 nan 8.380 nan 0.000 0.484 53 I N 0.713 121.365 120.570 0.136 0.000 2.707 53 I HA 0.392 4.562 4.170 0.000 0.000 0.309 53 I C -0.063 176.117 176.117 0.104 0.000 1.001 53 I CA -0.810 60.555 61.300 0.109 0.000 1.129 53 I CB 1.839 39.909 38.000 0.116 0.000 1.308 53 I HN 0.151 nan 8.210 nan 0.000 0.466 54 L N 5.373 126.636 121.223 0.067 0.000 2.372 54 L HA 0.523 4.863 4.340 0.000 0.000 0.274 54 L C -1.013 175.873 176.870 0.026 0.000 0.988 54 L CA -0.512 54.355 54.840 0.045 0.000 0.833 54 L CB 1.442 43.515 42.059 0.022 0.000 1.236 54 L HN 0.667 nan 8.230 nan 0.000 0.410 55 M N 5.879 125.511 119.600 0.054 0.000 2.144 55 M HA 0.370 4.850 4.480 0.000 0.000 0.356 55 M C -1.008 175.299 176.300 0.012 0.000 1.217 55 M CA -0.393 54.946 55.300 0.064 0.000 1.087 55 M CB 1.523 34.225 32.600 0.171 0.000 1.609 55 M HN 0.400 nan 8.290 nan 0.000 0.467 56 I N 2.826 123.366 120.570 -0.049 0.000 2.411 56 I HA 0.718 4.888 4.170 0.000 0.000 0.284 56 I C 0.228 176.327 176.117 -0.030 0.000 1.012 56 I CA -0.039 61.191 61.300 -0.118 0.000 1.119 56 I CB 1.784 39.574 38.000 -0.350 0.000 1.261 56 I HN 0.788 nan 8.210 nan 0.000 0.448 57 G N 6.056 114.880 108.800 0.040 0.000 2.601 57 G HA2 0.617 4.577 3.960 0.000 0.000 0.291 57 G HA3 0.617 4.577 3.960 0.000 0.000 0.291 57 G C -3.237 171.711 174.900 0.079 0.000 1.456 57 G CA -0.968 44.165 45.100 0.054 0.000 0.804 57 G HN 0.227 nan 8.290 nan 0.000 0.499 58 P HA 0.217 nan 4.420 nan 0.000 0.310 58 P C 0.193 177.535 177.300 0.070 0.000 1.309 58 P CA 0.197 63.335 63.100 0.063 0.000 0.753 58 P CB 0.228 31.954 31.700 0.044 0.000 1.491 59 T N -1.217 113.370 114.554 0.056 0.000 2.909 59 T HA 0.445 4.795 4.350 0.000 0.000 0.286 59 T C 0.790 175.531 174.700 0.069 0.000 1.002 59 T CA 0.657 62.792 62.100 0.058 0.000 1.074 59 T CB 0.129 69.018 68.868 0.035 0.000 0.984 59 T HN 0.777 nan 8.240 nan 0.000 0.495 60 G N 1.376 110.220 108.800 0.073 0.000 2.390 60 G HA2 -0.230 3.730 3.960 0.000 0.000 0.299 60 G HA3 -0.230 3.730 3.960 0.000 0.000 0.299 60 G C 0.592 175.560 174.900 0.114 0.000 1.002 60 G CA 0.501 45.650 45.100 0.081 0.000 0.979 60 G HN 0.788 nan 8.290 nan 0.000 0.513 61 V N -2.652 117.328 119.914 0.110 0.000 3.660 61 V HA 0.625 4.745 4.120 0.000 0.000 0.276 61 V C 1.939 178.096 176.094 0.105 0.000 1.317 61 V CA 0.984 63.354 62.300 0.117 0.000 1.097 61 V CB -0.242 31.640 31.823 0.099 0.000 0.863 61 V HN 1.745 nan 8.190 nan 0.000 0.438 62 G N 0.021 108.879 108.800 0.096 0.000 3.432 62 G HA2 -0.176 3.784 3.960 0.000 0.000 0.188 62 G HA3 -0.176 3.784 3.960 0.000 0.000 0.188 62 G C 0.758 175.696 174.900 0.064 0.000 2.301 62 G CA 0.147 45.291 45.100 0.073 0.000 1.337 62 G HN 0.148 nan 8.290 nan 0.000 0.406 63 K N -0.225 120.235 120.400 0.101 0.000 2.227 63 K HA -0.378 3.942 4.320 0.000 0.000 0.199 63 K C 2.187 178.783 176.600 -0.008 0.000 0.720 63 K CA 3.206 59.592 56.287 0.166 0.000 1.122 63 K CB -1.749 30.954 32.500 0.337 0.000 0.940 63 K HN 0.531 nan 8.250 nan 0.000 0.659 64 T N 1.509 116.060 114.554 -0.006 0.000 2.481 64 T HA -0.263 4.087 4.350 0.000 0.000 0.252 64 T C 1.679 176.174 174.700 -0.343 0.000 1.242 64 T CA 2.069 64.007 62.100 -0.270 0.000 1.170 64 T CB -0.502 68.352 68.868 -0.022 0.000 0.860 64 T HN 0.319 nan 8.240 nan 0.000 0.422 65 E N 0.577 120.674 120.200 -0.173 0.000 2.045 65 E HA -0.183 4.167 4.350 0.000 0.000 0.212 65 E C 2.274 178.737 176.600 -0.228 0.000 1.039 65 E CA 1.450 57.746 56.400 -0.173 0.000 0.860 65 E CB -0.708 28.950 29.700 -0.070 0.000 0.776 65 E HN 0.416 nan 8.360 nan 0.000 0.467 66 I N 1.475 121.955 120.570 -0.151 0.000 2.141 66 I HA -0.385 3.785 4.170 0.000 0.000 0.243 66 I C 2.404 178.380 176.117 -0.234 0.000 1.035 66 I CA 1.978 63.200 61.300 -0.131 0.000 1.302 66 I CB -1.103 36.862 38.000 -0.058 0.000 1.006 66 I HN 0.129 nan 8.210 nan 0.000 0.413 67 A N 1.000 123.591 122.820 -0.382 0.000 1.827 67 A HA -0.253 4.067 4.320 0.000 0.000 0.215 67 A C 2.422 179.579 177.584 -0.712 0.000 1.212 67 A CA 2.663 54.358 52.037 -0.570 0.000 0.624 67 A CB -0.803 17.625 19.000 -0.953 0.000 0.853 67 A HN 0.437 nan 8.150 nan 0.000 0.450 68 R N -0.745 119.218 120.500 -0.895 0.000 2.143 68 R HA -0.234 4.106 4.340 0.000 0.000 0.239 68 R C 1.869 177.901 176.300 -0.446 0.000 1.126 68 R CA 1.708 57.352 56.100 -0.760 0.000 0.927 68 R CB -1.107 28.897 30.300 -0.494 0.000 0.860 68 R HN 0.401 nan 8.270 nan 0.000 0.433 69 R N 1.287 121.580 120.500 -0.345 0.000 2.134 69 R HA -0.150 4.190 4.340 0.000 0.000 0.248 69 R C 2.475 178.649 176.300 -0.210 0.000 1.143 69 R CA 1.606 57.544 56.100 -0.271 0.000 0.957 69 R CB -1.443 28.740 30.300 -0.194 0.000 0.867 69 R HN 0.443 nan 8.270 nan 0.000 0.441 70 L N 0.348 121.446 121.223 -0.209 0.000 1.961 70 L HA -0.078 4.262 4.340 0.000 0.000 0.210 70 L C 2.332 179.103 176.870 -0.166 0.000 1.072 70 L CA 2.222 56.971 54.840 -0.152 0.000 0.749 70 L CB -0.736 41.245 42.059 -0.130 0.000 0.889 70 L HN 0.207 nan 8.230 nan 0.000 0.432 71 A N -0.144 122.527 122.820 -0.248 0.000 1.940 71 A HA -0.367 3.953 4.320 0.000 0.000 0.221 71 A C 2.349 179.849 177.584 -0.142 0.000 1.190 71 A CA 2.573 54.492 52.037 -0.197 0.000 0.647 71 A CB -0.785 17.999 19.000 -0.359 0.000 0.821 71 A HN 0.584 nan 8.150 nan 0.000 0.457 72 K N -0.133 120.159 120.400 -0.179 0.000 2.007 72 K HA -0.022 4.298 4.320 0.000 0.000 0.206 72 K C 1.984 178.520 176.600 -0.107 0.000 1.047 72 K CA 1.389 57.596 56.287 -0.133 0.000 0.937 72 K CB -0.478 31.922 32.500 -0.166 0.000 0.718 72 K HN 0.486 nan 8.250 nan 0.000 0.438 73 L N -0.574 120.584 121.223 -0.109 0.000 2.351 73 L HA -0.074 4.266 4.340 0.000 0.000 0.220 73 L C 1.817 178.640 176.870 -0.079 0.000 1.127 73 L CA 1.759 56.553 54.840 -0.076 0.000 0.786 73 L CB -0.237 41.787 42.059 -0.059 0.000 0.914 73 L HN 0.236 nan 8.230 nan 0.000 0.443 74 A N 0.021 122.787 122.820 -0.091 0.000 2.140 74 A HA 0.016 4.336 4.320 0.000 0.000 0.209 74 A C 0.902 178.409 177.584 -0.128 0.000 1.181 74 A CA 0.397 52.372 52.037 -0.104 0.000 0.824 74 A CB -0.282 18.667 19.000 -0.086 0.000 0.879 74 A HN 0.748 nan 8.150 nan 0.000 0.480 75 N N -1.141 117.502 118.700 -0.095 0.000 2.590 75 N HA -0.050 4.690 4.740 0.000 0.000 0.273 75 N C -0.549 174.923 175.510 -0.063 0.000 1.210 75 N CA 0.259 53.263 53.050 -0.077 0.000 0.676 75 N CB -1.218 37.217 38.487 -0.086 0.000 0.881 75 N HN 1.160 nan 8.380 nan 0.000 0.550 76 A N 2.952 125.766 122.820 -0.009 0.000 2.540 76 A HA 0.615 4.935 4.320 0.000 0.000 0.297 76 A C -2.775 174.860 177.584 0.085 0.000 1.056 76 A CA -0.939 51.130 52.037 0.053 0.000 0.700 76 A CB 1.510 20.556 19.000 0.078 0.000 1.280 76 A HN 0.253 nan 8.150 nan 0.000 0.398 77 P HA 0.226 nan 4.420 nan 0.000 0.260 77 P C -0.843 176.534 177.300 0.127 0.000 1.185 77 P CA 0.818 63.965 63.100 0.079 0.000 0.763 77 P CB -0.083 31.639 31.700 0.037 0.000 0.776 78 F N 5.430 125.367 119.950 -0.022 0.000 2.611 78 F HA 0.751 5.279 4.527 0.000 0.000 0.324 78 F C -1.359 174.437 175.800 -0.007 0.000 1.061 78 F CA -1.383 56.602 58.000 -0.024 0.000 0.954 78 F CB 1.707 40.682 39.000 -0.041 0.000 1.301 78 F HN 0.203 nan 8.300 nan 0.000 0.482 79 I N 3.671 123.383 120.570 -1.430 0.000 2.715 79 I HA 0.276 4.446 4.170 0.000 0.000 0.288 79 I C -1.593 173.954 176.117 -0.950 0.000 1.371 79 I CA -0.567 60.185 61.300 -0.912 0.000 1.056 79 I CB 1.705 39.497 38.000 -0.347 0.000 1.339 79 I HN 0.758 nan 8.210 nan 0.000 0.425 80 K N 6.872 126.991 120.400 -0.468 0.000 2.090 80 K HA 0.859 5.179 4.320 0.000 0.000 0.250 80 K C -1.482 175.121 176.600 0.005 0.000 1.004 80 K CA -0.472 55.797 56.287 -0.029 0.000 0.919 80 K CB 1.919 34.548 32.500 0.215 0.000 1.045 80 K HN 0.776 nan 8.250 nan 0.000 0.471 81 V N 1.120 121.085 119.914 0.086 0.000 2.915 81 V HA 0.214 4.334 4.120 0.000 0.000 0.282 81 V C -2.211 173.930 176.094 0.077 0.000 1.445 81 V CA -0.633 61.708 62.300 0.069 0.000 0.953 81 V CB 1.979 33.864 31.823 0.103 0.000 1.140 81 V HN 0.974 nan 8.190 nan 0.000 0.440 82 E N 4.265 124.486 120.200 0.034 0.000 2.130 82 E HA 0.714 5.064 4.350 0.000 0.000 0.284 82 E C 1.018 177.648 176.600 0.050 0.000 1.018 82 E CA 0.496 56.909 56.400 0.020 0.000 0.817 82 E CB 1.740 31.428 29.700 -0.020 0.000 1.078 82 E HN 0.963 nan 8.360 nan 0.000 0.396 83 A N 3.068 125.966 122.820 0.129 0.000 1.884 83 A HA -0.296 4.025 4.320 0.000 0.000 0.219 83 A C 2.019 179.720 177.584 0.195 0.000 1.197 83 A CA 2.560 54.768 52.037 0.286 0.000 0.637 83 A CB -1.202 17.878 19.000 0.133 0.000 0.827 83 A HN 0.734 nan 8.150 nan 0.000 0.450 84 T N 0.846 115.426 114.554 0.043 0.000 2.693 84 T HA -0.336 4.014 4.350 0.000 0.000 0.263 84 T C 1.367 176.017 174.700 -0.082 0.000 1.046 84 T CA 2.307 64.397 62.100 -0.017 0.000 1.160 84 T CB -0.825 68.017 68.868 -0.044 0.000 0.853 84 T HN 0.894 nan 8.240 nan 0.000 0.462 85 K N 0.903 121.171 120.400 -0.219 0.000 3.120 85 K HA 0.139 4.459 4.320 0.000 0.000 0.275 85 K C 0.094 176.284 176.600 -0.683 0.000 0.914 85 K CA 0.658 56.688 56.287 -0.428 0.000 1.125 85 K CB -0.566 31.622 32.500 -0.520 0.000 1.053 85 K HN 0.334 nan 8.250 nan 0.000 0.450 86 F N -0.658 119.242 119.950 -0.083 0.000 2.974 86 F HA 0.100 4.627 4.527 0.000 0.000 0.357 86 F C 0.279 176.030 175.800 -0.082 0.000 1.114 86 F CA -0.468 57.479 58.000 -0.088 0.000 1.099 86 F CB 0.611 39.571 39.000 -0.066 0.000 1.205 86 F HN 0.135 nan 8.300 nan 0.000 0.535 87 T N -2.867 111.728 114.554 0.068 0.000 2.919 87 T HA 0.570 4.920 4.350 0.000 0.000 0.282 87 T C -0.271 174.423 174.700 -0.010 0.000 1.020 87 T CA -0.716 61.401 62.100 0.028 0.000 0.994 87 T CB 1.899 70.778 68.868 0.018 0.000 1.180 87 T HN -0.042 nan 8.240 nan 0.000 0.566 88 E N -0.025 120.172 120.200 -0.004 0.000 3.702 88 E HA -0.056 4.294 4.350 0.000 0.000 0.159 88 E C 0.252 176.851 176.600 -0.002 0.000 1.963 88 E CA 0.758 57.154 56.400 -0.006 0.000 0.824 88 E CB -1.748 27.944 29.700 -0.013 0.000 1.065 88 E HN 1.111 nan 8.360 nan 0.000 0.346 89 V N -0.102 119.822 119.914 0.016 0.000 4.654 89 V HA -0.306 3.814 4.120 0.000 0.000 0.261 89 V C 1.070 177.185 176.094 0.036 0.000 0.471 89 V CA 1.378 63.705 62.300 0.046 0.000 0.802 89 V CB -1.834 30.024 31.823 0.060 0.000 0.768 89 V HN 0.845 nan 8.190 nan 0.000 1.286 90 G N -0.194 108.594 108.800 -0.021 0.000 2.621 90 G HA2 0.399 4.359 3.960 0.000 0.000 0.306 90 G HA3 0.399 4.359 3.960 0.000 0.000 0.306 90 G C 0.446 175.288 174.900 -0.097 0.000 0.893 90 G CA 0.091 45.110 45.100 -0.135 0.000 1.486 90 G HN 0.904 nan 8.290 nan 0.000 0.477 91 Y N 1.619 121.938 120.300 0.032 0.000 2.352 91 Y HA 0.029 4.579 4.550 0.000 0.000 0.292 91 Y C 1.955 177.886 175.900 0.050 0.000 1.136 91 Y CA 0.742 58.861 58.100 0.032 0.000 1.227 91 Y CB -0.225 38.246 38.460 0.018 0.000 0.991 91 Y HN 0.322 nan 8.280 nan 0.000 0.545 92 V N 0.842 120.497 119.914 -0.431 0.000 3.471 92 V HA 0.270 4.390 4.120 0.000 0.000 0.258 92 V C 2.101 178.217 176.094 0.036 0.000 1.192 92 V CA 1.137 63.336 62.300 -0.167 0.000 1.116 92 V CB -0.440 31.181 31.823 -0.337 0.000 0.792 92 V HN 0.537 nan 8.190 nan 0.000 0.459 93 G N -0.082 108.725 108.800 0.011 0.000 2.509 93 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 93 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 93 G C 1.368 176.407 174.900 0.232 0.000 1.124 93 G CA 0.620 45.908 45.100 0.313 0.000 0.776 93 G HN 0.476 nan 8.290 nan 0.000 0.547 94 K N 0.323 120.788 120.400 0.108 0.000 2.458 94 K HA 0.172 4.492 4.320 0.000 0.000 0.194 94 K C 0.976 177.602 176.600 0.042 0.000 1.024 94 K CA 0.066 56.382 56.287 0.049 0.000 1.108 94 K CB 0.235 32.768 32.500 0.055 0.000 0.846 94 K HN 0.243 nan 8.250 nan 0.000 0.518 95 E N 0.100 120.364 120.200 0.106 0.000 2.947 95 E HA 0.050 4.400 4.350 0.000 0.000 0.229 95 E C 0.200 176.854 176.600 0.090 0.000 1.158 95 E CA -0.124 56.340 56.400 0.106 0.000 1.441 95 E CB 0.578 30.367 29.700 0.148 0.000 1.414 95 E HN -0.044 nan 8.360 nan 0.000 0.432 96 V N 1.275 121.069 119.914 -0.201 0.000 2.594 96 V HA -0.249 3.871 4.120 0.000 0.000 0.253 96 V C 1.785 177.766 176.094 -0.188 0.000 1.069 96 V CA 1.920 63.886 62.300 -0.557 0.000 1.082 96 V CB -0.373 31.078 31.823 -0.620 0.000 0.680 96 V HN 0.521 nan 8.190 nan 0.000 0.469 97 D N 0.886 121.242 120.400 -0.072 0.000 2.309 97 D HA -0.161 4.479 4.640 0.000 0.000 0.212 97 D C 2.179 178.507 176.300 0.046 0.000 0.968 97 D CA 1.308 55.305 54.000 -0.005 0.000 0.882 97 D CB -0.321 40.481 40.800 0.003 0.000 0.918 97 D HN 0.622 nan 8.370 nan 0.000 0.503 98 S N 1.516 117.266 115.700 0.083 0.000 2.372 98 S HA -0.283 4.187 4.470 0.000 0.000 0.227 98 S C 2.034 176.698 174.600 0.107 0.000 1.044 98 S CA 0.832 59.102 58.200 0.117 0.000 1.050 98 S CB -0.733 62.580 63.200 0.189 0.000 0.901 98 S HN 0.091 nan 8.310 nan 0.000 0.447 99 I N 2.551 123.199 120.570 0.129 0.000 2.151 99 I HA -0.281 3.889 4.170 0.000 0.000 0.236 99 I C 2.341 178.493 176.117 0.058 0.000 1.000 99 I CA 1.668 63.028 61.300 0.100 0.000 1.285 99 I CB -0.958 37.105 38.000 0.104 0.000 0.994 99 I HN 0.315 nan 8.210 nan 0.000 0.396 100 I N -0.425 120.182 120.570 0.062 0.000 2.208 100 I HA -0.282 3.888 4.170 0.000 0.000 0.245 100 I C 2.561 178.713 176.117 0.057 0.000 1.097 100 I CA 1.535 62.865 61.300 0.049 0.000 1.363 100 I CB -0.750 37.289 38.000 0.065 0.000 1.051 100 I HN 0.177 nan 8.210 nan 0.000 0.413 101 R N 0.691 121.232 120.500 0.068 0.000 2.139 101 R HA -0.214 4.126 4.340 0.000 0.000 0.243 101 R C 1.539 177.892 176.300 0.087 0.000 1.145 101 R CA 1.923 58.070 56.100 0.079 0.000 0.976 101 R CB -0.208 30.132 30.300 0.065 0.000 0.866 101 R HN 0.442 nan 8.270 nan 0.000 0.449 102 D N 0.111 120.548 120.400 0.063 0.000 2.202 102 D HA -0.130 4.510 4.640 0.000 0.000 0.214 102 D C 1.806 178.121 176.300 0.024 0.000 0.967 102 D CA 0.549 54.577 54.000 0.047 0.000 0.871 102 D CB -0.447 40.371 40.800 0.030 0.000 1.020 102 D HN 0.158 nan 8.370 nan 0.000 0.474 103 L N 1.476 122.698 121.223 -0.001 0.000 2.263 103 L HA -0.172 4.168 4.340 0.000 0.000 0.216 103 L C 2.177 179.044 176.870 -0.006 0.000 1.111 103 L CA 1.739 56.562 54.840 -0.028 0.000 0.773 103 L CB -0.717 41.307 42.059 -0.058 0.000 0.906 103 L HN 0.118 nan 8.230 nan 0.000 0.439 104 T N -5.486 109.082 114.554 0.024 0.000 2.937 104 T HA -0.085 4.265 4.350 0.000 0.000 0.260 104 T C 1.688 176.369 174.700 -0.031 0.000 1.051 104 T CA 0.711 62.824 62.100 0.022 0.000 1.141 104 T CB -0.465 68.466 68.868 0.105 0.000 0.879 104 T HN 0.240 nan 8.240 nan 0.000 0.459 105 D N 2.256 122.682 120.400 0.044 0.000 2.106 105 D HA -0.056 4.584 4.640 0.000 0.000 0.191 105 D C 2.449 178.731 176.300 -0.031 0.000 0.997 105 D CA 1.765 55.792 54.000 0.045 0.000 0.834 105 D CB -0.580 40.278 40.800 0.098 0.000 0.956 105 D HN 0.543 nan 8.370 nan 0.000 0.448 106 A N 0.874 123.686 122.820 -0.013 0.000 1.930 106 A HA 0.030 4.350 4.320 0.000 0.000 0.217 106 A C 2.306 179.873 177.584 -0.028 0.000 1.175 106 A CA 1.949 53.979 52.037 -0.013 0.000 0.627 106 A CB -0.623 18.379 19.000 0.002 0.000 0.815 106 A HN 0.228 nan 8.150 nan 0.000 0.443 107 A N -0.503 122.295 122.820 -0.038 0.000 1.986 107 A HA -0.047 4.273 4.320 0.000 0.000 0.220 107 A C 2.226 179.765 177.584 -0.075 0.000 1.171 107 A CA 1.902 53.916 52.037 -0.039 0.000 0.640 107 A CB -0.811 18.167 19.000 -0.037 0.000 0.811 107 A HN 0.350 nan 8.150 nan 0.000 0.451 108 V N -0.503 119.325 119.914 -0.143 0.000 2.229 108 V HA -0.239 3.881 4.120 0.000 0.000 0.243 108 V C 2.431 178.473 176.094 -0.086 0.000 1.042 108 V CA 2.409 64.600 62.300 -0.181 0.000 1.000 108 V CB -0.636 30.981 31.823 -0.344 0.000 0.637 108 V HN 0.604 nan 8.190 nan 0.000 0.446 109 K N -0.748 119.616 120.400 -0.059 0.000 2.015 109 K HA -0.264 4.056 4.320 0.000 0.000 0.220 109 K C 2.112 178.702 176.600 -0.018 0.000 1.055 109 K CA 2.344 58.616 56.287 -0.025 0.000 0.951 109 K CB -0.368 32.126 32.500 -0.010 0.000 0.725 109 K HN 0.228 nan 8.250 nan 0.000 0.449 110 M N -0.107 119.484 119.600 -0.014 0.000 3.903 110 M HA -0.298 4.182 4.480 0.000 0.000 0.297 110 M C 2.098 178.395 176.300 -0.005 0.000 1.035 110 M CA 2.048 57.345 55.300 -0.005 0.000 1.052 110 M CB -1.372 31.230 32.600 0.002 0.000 1.178 110 M HN 0.290 nan 8.290 nan 0.000 0.648 111 V N 1.234 121.145 119.914 -0.006 0.000 2.279 111 V HA -0.446 3.674 4.120 0.000 0.000 0.258 111 V C 2.532 178.626 176.094 -0.001 0.000 1.078 111 V CA 3.605 65.904 62.300 -0.002 0.000 1.096 111 V CB -0.613 31.205 31.823 -0.008 0.000 0.740 111 V HN 0.707 nan 8.190 nan 0.000 0.465 112 R N -0.140 120.357 120.500 -0.005 0.000 2.075 112 R HA -0.029 4.311 4.340 0.000 0.000 0.232 112 R C 1.993 178.295 176.300 0.003 0.000 1.126 112 R CA 2.083 58.183 56.100 -0.000 0.000 0.963 112 R CB -1.681 28.618 30.300 -0.002 0.000 0.858 112 R HN 0.404 nan 8.270 nan 0.000 0.435 113 V N 1.481 121.396 119.914 0.001 0.000 2.453 113 V HA -0.269 3.851 4.120 0.000 0.000 0.252 113 V C 2.140 178.236 176.094 0.003 0.000 1.068 113 V CA 2.197 64.499 62.300 0.002 0.000 1.070 113 V CB -0.552 31.271 31.823 0.001 0.000 0.664 113 V HN 0.469 nan 8.190 nan 0.000 0.461 114 Q N -1.222 118.580 119.800 0.003 0.000 2.451 114 Q HA 0.131 4.471 4.340 0.000 0.000 0.206 114 Q C 2.012 178.017 176.000 0.008 0.000 0.947 114 Q CA 0.918 56.723 55.803 0.004 0.000 0.937 114 Q CB -0.027 28.713 28.738 0.003 0.000 1.025 114 Q HN 0.683 nan 8.270 nan 0.000 0.511 115 A N -0.211 122.615 122.820 0.010 0.000 2.169 115 A HA 0.098 4.418 4.320 0.000 0.000 0.210 115 A C 1.717 179.310 177.584 0.016 0.000 1.168 115 A CA 0.084 52.129 52.037 0.013 0.000 0.813 115 A CB 0.066 19.073 19.000 0.013 0.000 0.861 115 A HN 0.244 nan 8.150 nan 0.000 0.481 116 I N -0.351 120.227 120.570 0.014 0.000 2.439 116 I HA -0.152 4.018 4.170 0.000 0.000 0.251 116 I C 2.351 178.478 176.117 0.018 0.000 1.139 116 I CA 1.701 63.011 61.300 0.016 0.000 1.438 116 I CB 0.086 38.093 38.000 0.012 0.000 1.085 116 I HN 0.438 nan 8.210 nan 0.000 0.427 117 E N 1.131 121.339 120.200 0.013 0.000 2.276 117 E HA -0.167 4.183 4.350 0.000 0.000 0.193 117 E C 1.973 178.582 176.600 0.014 0.000 0.983 117 E CA 0.853 57.259 56.400 0.010 0.000 0.861 117 E CB 0.102 29.803 29.700 0.002 0.000 0.817 117 E HN 0.054 nan 8.360 nan 0.000 0.485 118 K N 0.455 120.865 120.400 0.017 0.000 2.217 118 K HA 0.071 4.391 4.320 0.000 0.000 0.202 118 K C -0.059 176.563 176.600 0.036 0.000 1.051 118 K CA 0.844 57.144 56.287 0.021 0.000 0.952 118 K CB 0.024 32.535 32.500 0.018 0.000 0.736 118 K HN 0.061 nan 8.250 nan 0.000 0.453 119 N N 0.081 118.804 118.700 0.038 0.000 2.790 119 N HA 0.186 4.926 4.740 0.000 0.000 0.256 119 N C -0.393 175.151 175.510 0.057 0.000 1.409 119 N CA -0.133 52.947 53.050 0.051 0.000 0.799 119 N CB 0.567 39.076 38.487 0.037 0.000 1.170 119 N HN -0.028 nan 8.380 nan 0.000 0.507 120 R N 0.510 121.058 120.500 0.080 0.000 2.556 120 R HA 0.052 4.392 4.340 0.000 0.000 0.276 120 R C 0.964 177.353 176.300 0.148 0.000 0.931 120 R CA -0.142 56.007 56.100 0.081 0.000 1.061 120 R CB 0.145 30.474 30.300 0.048 0.000 1.432 120 R HN 0.367 nan 8.270 nan 0.000 0.547 121 Y N 2.052 122.354 120.300 0.004 0.000 2.207 121 Y HA -0.109 4.441 4.550 0.000 0.000 0.287 121 Y C 1.692 177.595 175.900 0.005 0.000 1.156 121 Y CA 1.645 59.748 58.100 0.004 0.000 1.182 121 Y CB 0.126 38.589 38.460 0.004 0.000 0.979 121 Y HN -0.044 nan 8.280 nan 0.000 0.521 122 R N -0.918 119.650 120.500 0.112 0.000 2.156 122 R HA 0.138 4.478 4.340 0.000 0.000 0.207 122 R C 2.431 178.748 176.300 0.029 0.000 1.040 122 R CA 0.669 56.771 56.100 0.003 0.000 1.013 122 R CB -0.423 29.863 30.300 -0.023 0.000 0.931 122 R HN 0.232 nan 8.270 nan 0.000 0.465 123 A N 1.550 124.400 122.820 0.051 0.000 1.997 123 A HA -0.273 4.047 4.320 0.000 0.000 0.221 123 A C 1.979 179.585 177.584 0.037 0.000 1.172 123 A CA 1.878 53.938 52.037 0.039 0.000 0.645 123 A CB -0.274 18.752 19.000 0.042 0.000 0.813 123 A HN 0.414 nan 8.150 nan 0.000 0.454 124 E N -0.423 119.809 120.200 0.053 0.000 2.065 124 E HA -0.112 4.238 4.350 0.000 0.000 0.191 124 E C 1.970 178.592 176.600 0.038 0.000 0.960 124 E CA 0.775 57.203 56.400 0.048 0.000 0.824 124 E CB -0.106 29.633 29.700 0.064 0.000 0.793 124 E HN 0.738 nan 8.360 nan 0.000 0.459 125 E N 1.054 121.278 120.200 0.040 0.000 2.065 125 E HA -0.264 4.086 4.350 0.000 0.000 0.201 125 E C 2.114 178.716 176.600 0.003 0.000 1.016 125 E CA 1.765 58.174 56.400 0.015 0.000 0.818 125 E CB -0.795 28.890 29.700 -0.024 0.000 0.749 125 E HN 0.285 nan 8.360 nan 0.000 0.453 126 L N 0.335 121.555 121.223 -0.005 0.000 2.187 126 L HA -0.190 4.150 4.340 0.000 0.000 0.213 126 L C 2.585 179.459 176.870 0.006 0.000 1.100 126 L CA 1.065 55.902 54.840 -0.005 0.000 0.765 126 L CB -0.430 41.624 42.059 -0.007 0.000 0.904 126 L HN 0.395 nan 8.230 nan 0.000 0.437 127 A N 0.779 123.606 122.820 0.012 0.000 1.840 127 A HA -0.201 4.119 4.320 0.000 0.000 0.214 127 A C 2.112 179.705 177.584 0.015 0.000 1.198 127 A CA 1.499 53.544 52.037 0.014 0.000 0.608 127 A CB -0.463 18.547 19.000 0.016 0.000 0.839 127 A HN 0.536 nan 8.150 nan 0.000 0.443 128 E N 0.074 120.285 120.200 0.018 0.000 2.150 128 E HA -0.179 4.171 4.350 0.000 0.000 0.193 128 E C 1.621 178.235 176.600 0.024 0.000 0.985 128 E CA 1.340 57.752 56.400 0.020 0.000 0.814 128 E CB -0.352 29.361 29.700 0.022 0.000 0.752 128 E HN 0.573 nan 8.360 nan 0.000 0.466 129 E N 1.629 121.841 120.200 0.020 0.000 2.048 129 E HA -0.250 4.100 4.350 0.000 0.000 0.202 129 E C 2.046 178.661 176.600 0.025 0.000 1.021 129 E CA 2.293 58.705 56.400 0.020 0.000 0.825 129 E CB -0.068 29.637 29.700 0.008 0.000 0.756 129 E HN 0.426 nan 8.360 nan 0.000 0.454 130 R N 0.172 120.684 120.500 0.020 0.000 2.096 130 R HA -0.092 4.248 4.340 0.000 0.000 0.235 130 R C 2.579 178.897 176.300 0.029 0.000 1.127 130 R CA 1.520 57.632 56.100 0.021 0.000 0.968 130 R CB -0.740 29.570 30.300 0.016 0.000 0.861 130 R HN 0.284 nan 8.270 nan 0.000 0.440 131 I N 2.243 122.830 120.570 0.028 0.000 2.058 131 I HA -0.319 3.851 4.170 0.000 0.000 0.235 131 I C 2.476 178.626 176.117 0.054 0.000 1.053 131 I CA 1.466 62.785 61.300 0.032 0.000 1.313 131 I CB -0.826 37.187 38.000 0.022 0.000 1.039 131 I HN 0.109 nan 8.210 nan 0.000 0.396 132 L N -0.327 120.935 121.223 0.066 0.000 2.137 132 L HA -0.218 4.123 4.340 0.000 0.000 0.213 132 L C 1.768 178.699 176.870 0.101 0.000 1.085 132 L CA 1.883 56.791 54.840 0.113 0.000 0.760 132 L CB -1.395 40.729 42.059 0.108 0.000 0.893 132 L HN 0.155 nan 8.230 nan 0.000 0.434 133 D N -0.251 120.187 120.400 0.063 0.000 2.309 133 D HA -0.120 4.520 4.640 0.000 0.000 0.212 133 D C 2.337 178.666 176.300 0.049 0.000 0.968 133 D CA 1.271 55.299 54.000 0.047 0.000 0.882 133 D CB 0.060 40.879 40.800 0.031 0.000 0.918 133 D HN 0.350 nan 8.370 nan 0.000 0.503 134 V N 0.039 119.988 119.914 0.059 0.000 2.992 134 V HA -0.077 4.043 4.120 0.000 0.000 0.250 134 V C 1.940 178.087 176.094 0.087 0.000 1.090 134 V CA 0.427 62.761 62.300 0.057 0.000 1.101 134 V CB 0.127 31.978 31.823 0.046 0.000 0.743 134 V HN 0.048 nan 8.190 nan 0.000 0.468 135 L N 0.239 121.544 121.223 0.136 0.000 1.973 135 L HA 0.092 4.432 4.340 0.000 0.000 0.208 135 L C 1.299 178.278 176.870 0.181 0.000 1.073 135 L CA 2.031 57.027 54.840 0.259 0.000 0.746 135 L CB -0.639 41.693 42.059 0.455 0.000 0.891 135 L HN 0.201 nan 8.230 nan 0.000 0.433 136 I N 1.032 121.660 120.570 0.096 0.000 2.479 136 I HA 0.151 4.321 4.170 0.000 0.000 0.279 136 I C -2.103 174.012 176.117 -0.004 0.000 1.102 136 I CA -1.680 59.599 61.300 -0.035 0.000 1.196 136 I CB 0.847 38.768 38.000 -0.133 0.000 1.427 136 I HN -0.048 nan 8.210 nan 0.000 0.503 137 P HA 0.023 nan 4.420 nan 0.000 0.254 137 P C -2.058 175.244 177.300 0.003 0.000 1.186 137 P CA -0.623 62.484 63.100 0.011 0.000 0.868 137 P CB -0.598 31.110 31.700 0.014 0.000 0.856 138 P HA -0.029 nan 4.420 nan 0.000 0.267 138 P C 0.009 177.318 177.300 0.015 0.000 1.195 138 P CA 0.064 63.169 63.100 0.009 0.000 0.773 138 P CB 0.548 32.256 31.700 0.013 0.000 0.837 139 A N 2.775 125.608 122.820 0.023 0.000 2.466 139 A HA 0.254 4.574 4.320 0.000 0.000 0.238 139 A C 0.241 177.853 177.584 0.046 0.000 1.074 139 A CA -0.187 51.872 52.037 0.037 0.000 0.774 139 A CB -0.212 18.818 19.000 0.050 0.000 1.015 139 A HN 0.505 nan 8.150 nan 0.000 0.498 140 K N 1.460 121.890 120.400 0.050 0.000 2.218 140 K HA 0.440 4.760 4.320 0.000 0.000 0.276 140 K C -0.162 176.477 176.600 0.066 0.000 1.022 140 K CA -0.540 55.772 56.287 0.043 0.000 0.946 140 K CB 0.121 32.641 32.500 0.034 0.000 1.000 140 K HN 0.566 nan 8.250 nan 0.000 0.468 141 N N 2.139 120.852 118.700 0.021 0.000 2.422 141 N HA -0.178 4.562 4.740 0.000 0.000 0.289 141 N C -1.392 174.150 175.510 0.053 0.000 1.385 141 N CA 0.306 53.337 53.050 -0.031 0.000 0.639 141 N CB -0.643 37.815 38.487 -0.048 0.000 0.914 141 N HN 0.990 nan 8.380 nan 0.000 0.516 142 N N 1.997 120.706 118.700 0.015 0.000 2.456 142 N HA 0.141 4.881 4.740 0.000 0.000 0.288 142 N C -0.489 175.068 175.510 0.079 0.000 1.059 142 N CA -0.270 52.853 53.050 0.123 0.000 0.946 142 N CB 0.769 39.300 38.487 0.072 0.000 1.150 142 N HN 0.381 nan 8.380 nan 0.000 0.479 143 W N 2.311 123.608 121.300 -0.006 0.000 2.507 143 W HA 0.243 4.903 4.660 0.000 0.000 0.334 143 W C 0.804 177.320 176.519 -0.006 0.000 1.165 143 W CA -0.751 56.590 57.345 -0.006 0.000 1.460 143 W CB 0.635 30.092 29.460 -0.006 0.000 1.404 143 W HN 0.658 nan 8.180 nan 0.000 0.435 144 G N 3.994 112.838 108.800 0.073 0.000 2.093 144 G HA2 -0.117 3.843 3.960 0.000 0.000 0.257 144 G HA3 -0.117 3.843 3.960 0.000 0.000 0.257 144 G C 0.497 175.447 174.900 0.085 0.000 1.004 144 G CA 0.448 45.579 45.100 0.052 0.000 0.949 144 G HN 0.585 nan 8.290 nan 0.000 0.400 145 Q N 0.958 120.799 119.800 0.069 0.000 1.818 145 Q HA 0.056 4.396 4.340 0.000 0.000 0.183 145 Q C 1.548 177.571 176.000 0.037 0.000 0.734 145 Q CA 0.628 56.466 55.803 0.059 0.000 0.833 145 Q CB 0.174 28.955 28.738 0.071 0.000 1.217 145 Q HN 0.811 nan 8.270 nan 0.000 0.401 146 T N 0.764 115.337 114.554 0.032 0.000 12.209 146 T HA -0.300 4.050 4.350 0.000 0.000 0.417 146 T C 1.066 175.777 174.700 0.019 0.000 1.458 146 T CA 2.470 64.582 62.100 0.020 0.000 2.409 146 T CB -0.784 68.093 68.868 0.014 0.000 2.842 146 T HN 0.534 nan 8.240 nan 0.000 0.841 147 E N 0.266 120.479 120.200 0.020 0.000 2.371 147 E HA -0.009 4.341 4.350 0.000 0.000 0.194 147 E C 1.809 178.420 176.600 0.018 0.000 1.012 147 E CA 0.644 57.054 56.400 0.016 0.000 0.860 147 E CB -0.117 29.591 29.700 0.014 0.000 0.811 147 E HN 0.594 nan 8.360 nan 0.000 0.502 148 Q N 0.312 120.128 119.800 0.027 0.000 2.500 148 Q HA -0.115 4.225 4.340 0.000 0.000 0.213 148 Q C 1.448 177.464 176.000 0.026 0.000 0.974 148 Q CA 0.837 56.658 55.803 0.030 0.000 0.918 148 Q CB 0.248 29.018 28.738 0.053 0.000 0.980 148 Q HN 0.409 nan 8.270 nan 0.000 0.505 149 Q N -0.185 119.628 119.800 0.022 0.000 2.376 149 Q HA -0.110 4.230 4.340 0.000 0.000 0.206 149 Q C 1.439 177.446 176.000 0.011 0.000 0.921 149 Q CA 0.508 56.321 55.803 0.017 0.000 0.911 149 Q CB 0.463 29.210 28.738 0.015 0.000 1.032 149 Q HN 0.270 nan 8.270 nan 0.000 0.510 150 Q N -0.805 119.001 119.800 0.010 0.000 2.360 150 Q HA 0.041 4.381 4.340 0.000 0.000 0.202 150 Q C 1.064 177.067 176.000 0.006 0.000 0.915 150 Q CA 0.538 56.346 55.803 0.008 0.000 0.943 150 Q CB 0.407 29.150 28.738 0.008 0.000 1.064 150 Q HN 0.086 nan 8.270 nan 0.000 0.511 151 E N 1.180 121.383 120.200 0.004 0.000 2.060 151 E HA 0.015 4.365 4.350 0.000 0.000 0.189 151 E C -0.761 175.835 176.600 -0.007 0.000 0.974 151 E CA 0.774 57.173 56.400 -0.001 0.000 0.808 151 E CB -0.971 28.729 29.700 -0.001 0.000 0.768 151 E HN 0.402 nan 8.360 nan 0.000 0.453 152 P HA -0.031 nan 4.420 nan 0.000 0.223 152 P C 1.150 178.437 177.300 -0.022 0.000 1.144 152 P CA 0.870 63.958 63.100 -0.021 0.000 0.783 152 P CB -0.003 31.686 31.700 -0.017 0.000 0.771 153 S N 0.482 116.178 115.700 -0.006 0.000 2.423 153 S HA -0.194 4.276 4.470 0.000 0.000 0.238 153 S C 2.123 176.723 174.600 -0.000 0.000 1.028 153 S CA 1.250 59.453 58.200 0.004 0.000 1.000 153 S CB -0.915 62.291 63.200 0.010 0.000 0.797 153 S HN 0.271 nan 8.310 nan 0.000 0.487 154 A N 1.694 124.508 122.820 -0.010 0.000 1.881 154 A HA -0.160 4.160 4.320 0.000 0.000 0.219 154 A C 2.357 179.930 177.584 -0.018 0.000 1.215 154 A CA 2.285 54.315 52.037 -0.012 0.000 0.648 154 A CB -1.234 17.754 19.000 -0.021 0.000 0.832 154 A HN 0.627 nan 8.150 nan 0.000 0.455 155 A N -1.590 121.199 122.820 -0.051 0.000 1.997 155 A HA 0.166 4.487 4.320 0.000 0.000 0.212 155 A C 2.121 179.651 177.584 -0.089 0.000 1.178 155 A CA 1.244 53.221 52.037 -0.099 0.000 0.698 155 A CB -0.348 18.540 19.000 -0.187 0.000 0.842 155 A HN 0.561 nan 8.150 nan 0.000 0.458 156 R N -0.285 120.181 120.500 -0.057 0.000 2.109 156 R HA -0.182 4.158 4.340 0.000 0.000 0.227 156 R C 2.371 178.721 176.300 0.084 0.000 1.132 156 R CA 2.011 58.116 56.100 0.009 0.000 0.907 156 R CB -0.542 29.762 30.300 0.008 0.000 0.825 156 R HN 0.538 nan 8.270 nan 0.000 0.432 157 Q N -0.330 119.504 119.800 0.055 0.000 2.156 157 Q HA -0.291 4.049 4.340 0.000 0.000 0.211 157 Q C 1.999 178.053 176.000 0.091 0.000 0.995 157 Q CA 2.259 58.099 55.803 0.063 0.000 0.877 157 Q CB -0.291 28.471 28.738 0.040 0.000 0.920 157 Q HN 0.560 nan 8.270 nan 0.000 0.416 158 A N 0.265 123.142 122.820 0.095 0.000 1.859 158 A HA -0.231 4.090 4.320 0.000 0.000 0.217 158 A C 1.888 179.608 177.584 0.227 0.000 1.198 158 A CA 1.625 53.739 52.037 0.130 0.000 0.629 158 A CB -1.281 17.788 19.000 0.114 0.000 0.830 158 A HN 0.506 nan 8.150 nan 0.000 0.446 159 F N -0.244 119.710 119.950 0.006 0.000 2.126 159 F HA -0.249 4.278 4.527 0.000 0.000 0.299 159 F C 2.617 178.421 175.800 0.007 0.000 1.096 159 F CA 1.538 59.542 58.000 0.006 0.000 1.255 159 F CB -0.052 38.952 39.000 0.006 0.000 0.997 159 F HN 0.326 nan 8.300 nan 0.000 0.479 160 R N 1.203 121.817 120.500 0.191 0.000 2.103 160 R HA -0.202 4.138 4.340 0.000 0.000 0.234 160 R C 2.005 178.337 176.300 0.053 0.000 1.132 160 R CA 2.023 58.180 56.100 0.096 0.000 0.925 160 R CB -0.543 29.806 30.300 0.081 0.000 0.842 160 R HN 0.061 nan 8.270 nan 0.000 0.430 161 K N 0.381 120.814 120.400 0.056 0.000 2.152 161 K HA -0.158 4.162 4.320 0.000 0.000 0.206 161 K C 2.148 178.758 176.600 0.015 0.000 1.048 161 K CA 1.746 58.053 56.287 0.035 0.000 0.933 161 K CB -0.115 32.408 32.500 0.039 0.000 0.721 161 K HN 0.300 nan 8.250 nan 0.000 0.447 162 K N 0.464 120.873 120.400 0.015 0.000 2.362 162 K HA -0.100 4.220 4.320 0.000 0.000 0.200 162 K C 1.820 178.371 176.600 -0.082 0.000 1.046 162 K CA 0.487 56.753 56.287 -0.034 0.000 0.952 162 K CB 0.073 32.542 32.500 -0.052 0.000 0.753 162 K HN -0.002 nan 8.250 nan 0.000 0.466 163 L N 0.535 121.718 121.223 -0.066 0.000 2.357 163 L HA 0.043 4.383 4.340 0.000 0.000 0.211 163 L C 0.854 177.703 176.870 -0.036 0.000 1.075 163 L CA 0.925 55.722 54.840 -0.073 0.000 0.830 163 L CB 0.212 42.233 42.059 -0.063 0.000 0.996 163 L HN -0.108 nan 8.230 nan 0.000 0.467 164 R N 0.316 120.808 120.500 -0.014 0.000 3.457 164 R HA 0.017 4.357 4.340 0.000 0.000 0.218 164 R C 0.227 176.522 176.300 -0.009 0.000 1.833 164 R CA 0.188 56.286 56.100 -0.003 0.000 1.554 164 R CB -0.229 30.077 30.300 0.010 0.000 1.143 164 R HN 0.429 nan 8.270 nan 0.000 0.557 165 E N -0.876 119.312 120.200 -0.020 0.000 2.324 165 E HA 0.006 4.356 4.350 0.000 0.000 0.279 165 E C 0.028 176.609 176.600 -0.031 0.000 1.081 165 E CA 0.524 56.912 56.400 -0.021 0.000 2.045 165 E CB -0.351 29.338 29.700 -0.017 0.000 2.820 165 E HN 0.315 nan 8.360 nan 0.000 1.085 166 G N 2.008 110.781 108.800 -0.045 0.000 2.325 166 G HA2 0.484 4.444 3.960 0.000 0.000 0.298 166 G HA3 0.484 4.444 3.960 0.000 0.000 0.298 166 G C -0.030 174.823 174.900 -0.078 0.000 1.134 166 G CA 0.226 45.291 45.100 -0.058 0.000 0.876 166 G HN 0.096 nan 8.290 nan 0.000 0.452 167 Q N 1.890 121.650 119.800 -0.066 0.000 2.789 167 Q HA 0.505 4.845 4.340 0.000 0.000 0.334 167 Q C 0.710 176.676 176.000 -0.057 0.000 0.924 167 Q CA -0.866 54.895 55.803 -0.071 0.000 0.717 167 Q CB 0.440 29.147 28.738 -0.052 0.000 3.450 167 Q HN 0.559 nan 8.270 nan 0.000 0.266 168 L N 1.762 122.960 121.223 -0.041 0.000 3.976 168 L HA -0.183 4.157 4.340 0.000 0.000 0.418 168 L C -1.458 175.393 176.870 -0.031 0.000 1.177 168 L CA 1.130 55.952 54.840 -0.030 0.000 0.968 168 L CB -1.481 40.563 42.059 -0.025 0.000 1.933 168 L HN 0.599 nan 8.230 nan 0.000 0.976 169 D N -0.226 120.151 120.400 -0.039 0.000 2.177 169 D HA 0.374 5.014 4.640 0.000 0.000 0.247 169 D C 0.106 176.394 176.300 -0.019 0.000 1.063 169 D CA -0.558 53.422 54.000 -0.034 0.000 0.867 169 D CB 0.729 41.497 40.800 -0.053 0.000 1.168 169 D HN 0.197 nan 8.370 nan 0.000 0.445 170 D N 1.342 121.736 120.400 -0.011 0.000 2.426 170 D HA 0.018 4.658 4.640 0.000 0.000 0.261 170 D C 0.222 176.523 176.300 0.002 0.000 1.245 170 D CA 0.105 54.103 54.000 -0.003 0.000 0.917 170 D CB 0.736 41.536 40.800 0.000 0.000 1.123 170 D HN 0.132 nan 8.370 nan 0.000 0.508 171 K N 1.887 122.289 120.400 0.003 0.000 2.531 171 K HA 0.585 4.905 4.320 0.000 0.000 0.265 171 K C -0.146 176.460 176.600 0.011 0.000 1.045 171 K CA -0.890 55.403 56.287 0.009 0.000 1.040 171 K CB 0.769 33.273 32.500 0.007 0.000 1.436 171 K HN 0.727 nan 8.250 nan 0.000 0.571 172 E N 0.012 120.220 120.200 0.013 0.000 3.198 172 E HA 0.199 4.549 4.350 0.000 0.000 0.350 172 E C -1.237 175.372 176.600 0.015 0.000 1.074 172 E CA -0.160 56.248 56.400 0.013 0.000 0.666 172 E CB -1.010 28.698 29.700 0.013 0.000 1.304 172 E HN 0.389 nan 8.360 nan 0.000 0.459 173 I N 0.208 120.786 120.570 0.014 0.000 3.522 173 I HA 0.610 4.780 4.170 0.000 0.000 0.292 173 I C 0.255 176.379 176.117 0.012 0.000 1.147 173 I CA -1.133 60.176 61.300 0.014 0.000 1.032 173 I CB 0.966 38.976 38.000 0.016 0.000 1.337 173 I HN 0.392 nan 8.210 nan 0.000 0.496 211 Q N 2.274 122.077 119.800 0.005 0.000 2.644 211 Q HA 0.382 4.722 4.340 0.000 0.000 0.220 211 Q C 0.313 176.316 176.000 0.006 0.000 0.866 211 Q CA 1.274 57.080 55.803 0.006 0.000 0.915 211 Q CB 0.885 29.626 28.738 0.005 0.000 1.191 211 Q HN 0.745 nan 8.270 nan 0.000 0.641 212 K N -3.320 117.084 120.400 0.006 0.000 2.014 212 K HA 0.423 4.743 4.320 0.000 0.000 0.305 212 K C -1.065 175.539 176.600 0.007 0.000 1.580 212 K CA 0.354 56.645 56.287 0.007 0.000 0.794 212 K CB -0.426 32.078 32.500 0.008 0.000 3.275 212 K HN 0.174 nan 8.250 nan 0.000 1.056 213 A N 1.486 124.311 122.820 0.007 0.000 2.887 213 A HA -0.186 4.134 4.320 0.000 0.000 0.257 213 A C -0.127 177.462 177.584 0.007 0.000 1.372 213 A CA 1.562 53.603 52.037 0.008 0.000 0.879 213 A CB -1.603 17.401 19.000 0.007 0.000 1.082 213 A HN 0.291 nan 8.150 nan 0.000 0.703 214 R N -0.594 119.911 120.500 0.007 0.000 2.540 214 R HA 0.486 4.826 4.340 0.000 0.000 0.287 214 R C 0.020 176.324 176.300 0.007 0.000 0.980 214 R CA -0.469 55.636 56.100 0.007 0.000 0.966 214 R CB 1.035 31.338 30.300 0.006 0.000 1.106 214 R HN 0.371 nan 8.270 nan 0.000 0.480 215 K N 4.651 125.055 120.400 0.007 0.000 2.266 215 K HA 0.212 4.532 4.320 0.000 0.000 0.274 215 K C -0.101 176.502 176.600 0.005 0.000 1.090 215 K CA -0.264 56.027 56.287 0.007 0.000 0.925 215 K CB 0.185 32.689 32.500 0.007 0.000 1.225 215 K HN 0.523 nan 8.250 nan 0.000 0.458 216 L N 0.807 122.033 121.223 0.005 0.000 2.801 216 L HA 0.653 4.993 4.340 0.000 0.000 0.221 216 L C -1.015 175.856 176.870 0.001 0.000 1.895 216 L CA -1.047 53.795 54.840 0.003 0.000 2.760 216 L CB 0.350 42.410 42.059 0.003 0.000 2.629 216 L HN 0.207 nan 8.230 nan 0.000 0.670 217 K N -0.598 119.802 120.400 -0.001 0.000 2.435 217 K HA 0.441 4.761 4.320 0.000 0.000 0.251 217 K C 0.118 176.714 176.600 -0.006 0.000 0.954 217 K CA -0.575 55.709 56.287 -0.005 0.000 0.820 217 K CB 2.844 35.341 32.500 -0.006 0.000 1.292 217 K HN 0.521 nan 8.250 nan 0.000 0.436 218 I N 1.207 121.770 120.570 -0.012 0.000 2.614 218 I HA -0.205 3.965 4.170 0.000 0.000 0.258 218 I C 1.883 177.992 176.117 -0.013 0.000 1.189 218 I CA 1.368 62.660 61.300 -0.014 0.000 1.462 218 I CB 0.167 38.151 38.000 -0.027 0.000 1.092 218 I HN 0.645 nan 8.210 nan 0.000 0.442 219 K N 1.062 121.454 120.400 -0.013 0.000 1.984 219 K HA -0.192 4.128 4.320 0.000 0.000 0.209 219 K C 1.701 178.298 176.600 -0.006 0.000 1.046 219 K CA 1.955 58.235 56.287 -0.011 0.000 0.934 219 K CB -0.230 32.263 32.500 -0.011 0.000 0.717 219 K HN 0.252 nan 8.250 nan 0.000 0.438 220 D N -0.018 120.380 120.400 -0.004 0.000 2.077 220 D HA -0.112 4.528 4.640 0.000 0.000 0.196 220 D C 1.861 178.162 176.300 0.001 0.000 0.986 220 D CA 1.629 55.629 54.000 -0.001 0.000 0.829 220 D CB -0.588 40.212 40.800 0.000 0.000 0.983 220 D HN 0.300 nan 8.370 nan 0.000 0.453 221 A N 1.277 124.098 122.820 0.001 0.000 1.971 221 A HA -0.284 4.036 4.320 0.000 0.000 0.222 221 A C 2.120 179.707 177.584 0.005 0.000 1.182 221 A CA 2.552 54.592 52.037 0.004 0.000 0.649 221 A CB -0.676 18.327 19.000 0.004 0.000 0.818 221 A HN 0.219 nan 8.150 nan 0.000 0.458 222 M N -0.410 119.192 119.600 0.002 0.000 2.080 222 M HA -0.127 4.353 4.480 0.000 0.000 0.260 222 M C 1.568 177.872 176.300 0.007 0.000 1.068 222 M CA 2.007 57.309 55.300 0.004 0.000 1.109 222 M CB -0.462 32.138 32.600 0.000 0.000 1.342 222 M HN 0.255 nan 8.290 nan 0.000 0.405 223 K N -0.275 120.129 120.400 0.005 0.000 2.116 223 K HA 0.047 4.367 4.320 0.000 0.000 0.203 223 K C 2.150 178.754 176.600 0.008 0.000 1.052 223 K CA 0.967 57.258 56.287 0.007 0.000 0.952 223 K CB -1.095 31.408 32.500 0.005 0.000 0.729 223 K HN 0.335 nan 8.250 nan 0.000 0.446 224 L N 0.657 121.884 121.223 0.007 0.000 1.994 224 L HA -0.135 4.205 4.340 0.000 0.000 0.208 224 L C 2.188 179.064 176.870 0.009 0.000 1.071 224 L CA 1.121 55.965 54.840 0.008 0.000 0.745 224 L CB -0.584 41.479 42.059 0.007 0.000 0.892 224 L HN 0.025 nan 8.230 nan 0.000 0.431 225 L N -1.065 120.164 121.223 0.009 0.000 2.275 225 L HA -0.138 4.202 4.340 0.000 0.000 0.215 225 L C 2.147 179.024 176.870 0.012 0.000 1.119 225 L CA 1.349 56.195 54.840 0.010 0.000 0.790 225 L CB -0.480 41.586 42.059 0.011 0.000 0.919 225 L HN 0.212 nan 8.230 nan 0.000 0.443 226 I N -1.116 119.461 120.570 0.012 0.000 2.756 226 I HA -0.214 3.956 4.170 0.000 0.000 0.262 226 I C 2.227 178.353 176.117 0.015 0.000 1.225 226 I CA 0.810 62.119 61.300 0.015 0.000 1.472 226 I CB 0.255 38.264 38.000 0.015 0.000 1.094 226 I HN 0.319 nan 8.210 nan 0.000 0.454 227 E N 0.627 120.835 120.200 0.013 0.000 2.152 227 E HA -0.131 4.219 4.350 0.000 0.000 0.195 227 E C 1.920 178.527 176.600 0.012 0.000 0.934 227 E CA 0.911 57.318 56.400 0.012 0.000 0.869 227 E CB -0.296 29.411 29.700 0.011 0.000 0.842 227 E HN 0.286 nan 8.360 nan 0.000 0.472 228 E N 0.329 120.536 120.200 0.011 0.000 2.070 228 E HA -0.189 4.161 4.350 0.000 0.000 0.197 228 E C 0.569 177.175 176.600 0.010 0.000 1.004 228 E CA 1.420 57.826 56.400 0.010 0.000 0.805 228 E CB 0.037 29.742 29.700 0.009 0.000 0.744 228 E HN 0.292 nan 8.360 nan 0.000 0.451 229 E N -0.973 119.233 120.200 0.010 0.000 2.359 229 E HA 0.089 4.439 4.350 0.000 0.000 0.187 229 E C 0.625 177.232 176.600 0.011 0.000 1.081 229 E CA 0.183 56.588 56.400 0.009 0.000 0.929 229 E CB 0.992 30.697 29.700 0.008 0.000 1.086 229 E HN 0.233 nan 8.360 nan 0.000 0.462 230 A N 0.927 123.754 122.820 0.013 0.000 2.011 230 A HA 0.380 4.700 4.320 0.000 0.000 0.204 230 A C 2.154 179.747 177.584 0.014 0.000 1.520 230 A CA 0.610 52.657 52.037 0.015 0.000 0.819 230 A CB -0.315 18.696 19.000 0.017 0.000 1.087 230 A HN 0.231 nan 8.150 nan 0.000 0.526 231 A N 0.625 123.453 122.820 0.013 0.000 2.259 231 A HA -0.072 4.248 4.320 0.000 0.000 0.212 231 A C 1.763 179.354 177.584 0.012 0.000 1.178 231 A CA 1.433 53.478 52.037 0.013 0.000 0.734 231 A CB -0.615 18.392 19.000 0.013 0.000 0.774 231 A HN 0.562 nan 8.150 nan 0.000 0.481 232 K N -0.938 119.468 120.400 0.011 0.000 2.074 232 K HA -0.069 4.251 4.320 0.000 0.000 0.209 232 K C 0.398 177.003 176.600 0.009 0.000 1.048 232 K CA 0.674 56.967 56.287 0.009 0.000 0.926 232 K CB -0.188 32.316 32.500 0.007 0.000 0.713 232 K HN 0.359 nan 8.250 nan 0.000 0.444 233 L N 1.880 123.109 121.223 0.011 0.000 2.321 233 L HA 0.110 4.450 4.340 0.000 0.000 0.272 233 L C 0.259 177.137 176.870 0.013 0.000 1.050 233 L CA 0.216 55.063 54.840 0.011 0.000 0.893 233 L CB 0.911 42.977 42.059 0.012 0.000 1.272 233 L HN 0.001 nan 8.230 nan 0.000 0.435 234 V N 0.725 120.647 119.914 0.013 0.000 3.570 234 V HA 0.385 4.505 4.120 0.000 0.000 0.193 234 V C 0.853 176.955 176.094 0.013 0.000 1.386 234 V CA 0.055 62.363 62.300 0.013 0.000 1.285 234 V CB -0.225 31.606 31.823 0.013 0.000 1.237 234 V HN 0.731 nan 8.190 nan 0.000 0.553 235 N N 1.502 120.210 118.700 0.012 0.000 2.729 235 N HA -0.100 4.640 4.740 0.000 0.000 0.259 235 N C -1.763 173.755 175.510 0.014 0.000 1.119 235 N CA 0.707 53.765 53.050 0.013 0.000 0.679 235 N CB -0.269 38.225 38.487 0.012 0.000 0.892 235 N HN 0.410 nan 8.380 nan 0.000 0.558 236 P HA -0.256 nan 4.420 nan 0.000 0.219 236 P C 1.405 178.717 177.300 0.019 0.000 1.151 236 P CA 1.722 64.833 63.100 0.018 0.000 0.850 236 P CB 0.099 31.811 31.700 0.021 0.000 0.784 237 E N 0.899 121.110 120.200 0.018 0.000 1.998 237 E HA -0.235 4.115 4.350 0.000 0.000 0.196 237 E C 1.935 178.545 176.600 0.017 0.000 1.003 237 E CA 1.516 57.927 56.400 0.018 0.000 0.829 237 E CB -1.377 28.332 29.700 0.016 0.000 0.777 237 E HN 0.454 nan 8.360 nan 0.000 0.460 238 E N 1.279 121.488 120.200 0.015 0.000 2.463 238 E HA -0.112 4.239 4.350 0.000 0.000 0.201 238 E C 2.240 178.848 176.600 0.013 0.000 1.045 238 E CA 0.494 56.902 56.400 0.014 0.000 0.872 238 E CB -0.212 29.496 29.700 0.013 0.000 0.797 238 E HN 0.378 nan 8.360 nan 0.000 0.538 239 L N 0.340 121.570 121.223 0.013 0.000 2.116 239 L HA 0.036 4.376 4.340 0.000 0.000 0.200 239 L C 2.369 179.243 176.870 0.005 0.000 1.084 239 L CA 0.689 55.535 54.840 0.009 0.000 0.766 239 L CB -0.152 41.912 42.059 0.009 0.000 0.930 239 L HN -0.119 nan 8.230 nan 0.000 0.453 240 K N -0.314 120.091 120.400 0.008 0.000 2.032 240 K HA -0.217 4.103 4.320 0.000 0.000 0.209 240 K C 2.094 178.700 176.600 0.010 0.000 1.048 240 K CA 1.427 57.717 56.287 0.005 0.000 0.927 240 K CB -0.324 32.191 32.500 0.026 0.000 0.712 240 K HN 0.407 nan 8.250 nan 0.000 0.441 241 Q N 0.902 120.712 119.800 0.017 0.000 2.515 241 Q HA -0.174 4.166 4.340 0.000 0.000 0.215 241 Q C 0.343 176.351 176.000 0.014 0.000 0.983 241 Q CA 1.415 57.229 55.803 0.018 0.000 0.905 241 Q CB 0.049 28.798 28.738 0.018 0.000 0.961 241 Q HN 0.276 nan 8.270 nan 0.000 0.503 242 D N -1.618 118.788 120.400 0.010 0.000 2.422 242 D HA 0.118 4.758 4.640 0.000 0.000 0.218 242 D C 1.449 177.754 176.300 0.008 0.000 1.047 242 D CA 0.823 54.830 54.000 0.011 0.000 0.885 242 D CB 0.049 40.857 40.800 0.014 0.000 1.035 242 D HN 0.184 nan 8.370 nan 0.000 0.502 243 A N 1.261 124.078 122.820 -0.005 0.000 1.902 243 A HA -0.137 4.183 4.320 0.000 0.000 0.217 243 A C 2.183 179.759 177.584 -0.013 0.000 1.181 243 A CA 1.303 53.328 52.037 -0.021 0.000 0.623 243 A CB -0.927 18.035 19.000 -0.064 0.000 0.818 243 A HN 0.372 nan 8.150 nan 0.000 0.443 244 I N -1.790 118.778 120.570 -0.004 0.000 2.286 244 I HA -0.194 3.976 4.170 0.000 0.000 0.248 244 I C 1.220 177.343 176.117 0.010 0.000 1.115 244 I CA 1.795 63.102 61.300 0.011 0.000 1.392 244 I CB -0.953 37.063 38.000 0.028 0.000 1.065 244 I HN 0.044 nan 8.210 nan 0.000 0.418 245 D N 1.923 122.326 120.400 0.004 0.000 2.271 245 D HA -0.124 4.516 4.640 0.000 0.000 0.207 245 D C 2.132 178.413 176.300 -0.032 0.000 0.983 245 D CA 1.577 55.568 54.000 -0.015 0.000 0.878 245 D CB -0.016 40.779 40.800 -0.008 0.000 0.920 245 D HN 0.589 nan 8.370 nan 0.000 0.479 246 A N 0.325 123.150 122.820 0.008 0.000 1.849 246 A HA -0.026 4.294 4.320 0.000 0.000 0.214 246 A C 2.441 180.043 177.584 0.029 0.000 1.269 246 A CA 1.259 53.323 52.037 0.045 0.000 0.605 246 A CB -0.890 18.147 19.000 0.063 0.000 0.937 246 A HN 0.090 nan 8.150 nan 0.000 0.461 247 V N -0.291 119.636 119.914 0.022 0.000 2.313 247 V HA -0.365 3.755 4.120 0.000 0.000 0.253 247 V C 2.200 178.304 176.094 0.017 0.000 1.070 247 V CA 2.617 64.925 62.300 0.013 0.000 1.057 247 V CB -1.338 30.492 31.823 0.012 0.000 0.653 247 V HN 0.615 nan 8.190 nan 0.000 0.450 248 E N -1.039 119.174 120.200 0.023 0.000 2.072 248 E HA -0.180 4.170 4.350 0.000 0.000 0.191 248 E C 2.344 178.965 176.600 0.035 0.000 0.985 248 E CA 1.364 57.794 56.400 0.050 0.000 0.801 248 E CB 0.006 29.737 29.700 0.052 0.000 0.750 248 E HN 0.602 nan 8.360 nan 0.000 0.452 249 Q N -0.322 119.435 119.800 -0.071 0.000 2.363 249 Q HA 0.016 4.356 4.340 0.000 0.000 0.192 249 Q C 0.308 176.223 176.000 -0.141 0.000 0.994 249 Q CA 0.630 56.311 55.803 -0.204 0.000 0.848 249 Q CB 0.130 28.613 28.738 -0.425 0.000 0.987 249 Q HN 0.266 nan 8.270 nan 0.000 0.559 250 H N 0.435 119.509 119.070 0.007 0.000 3.109 250 H HA 0.526 5.082 4.556 0.000 0.000 0.266 250 H C -0.219 175.116 175.328 0.012 0.000 1.334 250 H CA 0.291 56.347 56.048 0.014 0.000 1.456 250 H CB -0.405 29.365 29.762 0.013 0.000 1.587 250 H HN 0.270 nan 8.280 nan 0.000 0.500 251 G N 2.252 111.116 108.800 0.107 0.000 2.759 251 G HA2 0.522 4.482 3.960 0.000 0.000 0.297 251 G HA3 0.522 4.482 3.960 0.000 0.000 0.297 251 G C -1.299 173.604 174.900 0.005 0.000 1.434 251 G CA -0.554 44.572 45.100 0.044 0.000 0.980 251 G HN 0.295 nan 8.290 nan 0.000 0.531 252 I N 0.348 120.943 120.570 0.041 0.000 2.730 252 I HA 0.672 4.842 4.170 0.000 0.000 0.298 252 I C -0.187 175.911 176.117 -0.031 0.000 1.089 252 I CA -1.029 60.319 61.300 0.079 0.000 1.041 252 I CB 2.472 40.676 38.000 0.341 0.000 1.235 252 I HN 0.355 nan 8.210 nan 0.000 0.423 253 V N 3.544 123.409 119.914 -0.082 0.000 2.914 253 V HA 0.461 4.581 4.120 0.000 0.000 0.314 253 V C -1.145 175.074 176.094 0.208 0.000 1.084 253 V CA -0.720 61.503 62.300 -0.128 0.000 0.963 253 V CB 2.317 34.022 31.823 -0.197 0.000 1.025 253 V HN 0.604 nan 8.190 nan 0.000 0.432 254 F N 4.086 124.002 119.950 -0.056 0.000 2.622 254 F HA 0.492 5.019 4.527 0.000 0.000 0.338 254 F C 0.232 176.094 175.800 0.103 0.000 1.334 254 F CA -0.907 57.169 58.000 0.127 0.000 1.179 254 F CB 0.702 39.864 39.000 0.268 0.000 1.471 254 F HN 0.343 nan 8.300 nan 0.000 0.576 255 I N 1.866 122.430 120.570 -0.009 0.000 2.818 255 I HA -0.000 4.170 4.170 0.000 0.000 0.285 255 I C 0.242 176.227 176.117 -0.220 0.000 1.160 255 I CA 0.596 61.873 61.300 -0.039 0.000 1.370 255 I CB -0.982 37.030 38.000 0.020 0.000 1.440 255 I HN 0.395 nan 8.210 nan 0.000 0.555 256 D N 4.835 125.136 120.400 -0.163 0.000 2.277 256 D HA 0.208 4.848 4.640 0.000 0.000 0.250 256 D C 0.670 176.925 176.300 -0.075 0.000 1.032 256 D CA -0.246 53.642 54.000 -0.187 0.000 0.947 256 D CB 1.147 41.914 40.800 -0.054 0.000 1.159 256 D HN 0.546 nan 8.370 nan 0.000 0.460 257 E N 0.557 120.719 120.200 -0.064 0.000 3.496 257 E HA -0.213 4.137 4.350 0.000 0.000 0.300 257 E C 1.380 177.928 176.600 -0.087 0.000 0.877 257 E CA 0.222 56.590 56.400 -0.053 0.000 1.050 257 E CB -0.501 29.178 29.700 -0.035 0.000 1.532 257 E HN 0.428 nan 8.360 nan 0.000 0.447 258 I N 1.237 121.760 120.570 -0.078 0.000 2.147 258 I HA -0.371 3.799 4.170 0.000 0.000 0.245 258 I C 2.269 178.258 176.117 -0.213 0.000 1.059 258 I CA 2.496 63.743 61.300 -0.089 0.000 1.320 258 I CB -1.353 36.634 38.000 -0.021 0.000 1.021 258 I HN 0.404 nan 8.210 nan 0.000 0.415 259 D N 1.085 121.240 120.400 -0.408 0.000 2.191 259 D HA -0.248 4.393 4.640 0.000 0.000 0.195 259 D C 1.769 177.815 176.300 -0.423 0.000 1.003 259 D CA 1.387 54.897 54.000 -0.818 0.000 0.867 259 D CB -0.570 39.587 40.800 -1.071 0.000 0.926 259 D HN 0.255 nan 8.370 nan 0.000 0.450 260 K N 0.906 121.159 120.400 -0.246 0.000 1.977 260 K HA -0.086 4.234 4.320 0.000 0.000 0.218 260 K C 1.394 177.915 176.600 -0.132 0.000 1.051 260 K CA 0.641 56.836 56.287 -0.153 0.000 0.953 260 K CB -1.157 31.287 32.500 -0.094 0.000 0.727 260 K HN 0.435 nan 8.250 nan 0.000 0.445 261 I N 0.648 121.155 120.570 -0.105 0.000 2.755 261 I HA -0.104 4.066 4.170 0.000 0.000 0.303 261 I C 0.945 177.002 176.117 -0.100 0.000 1.168 261 I CA -0.108 61.145 61.300 -0.079 0.000 1.588 261 I CB -0.558 37.410 38.000 -0.054 0.000 1.509 261 I HN 0.025 nan 8.210 nan 0.000 0.734 262 C N 3.659 122.901 119.300 -0.097 0.000 3.421 262 C HA 0.505 4.965 4.460 0.000 0.000 0.102 262 C C 0.366 175.320 174.990 -0.060 0.000 2.664 262 C CA -0.283 58.680 59.018 -0.092 0.000 0.896 262 C CB 0.592 28.246 27.740 -0.144 0.000 1.719 262 C HN 0.796 nan 8.230 nan 0.000 0.604 263 K N -1.226 119.140 120.400 -0.058 0.000 2.614 263 K HA 0.525 4.845 4.320 0.000 0.000 0.293 263 K C -0.153 176.428 176.600 -0.032 0.000 1.045 263 K CA -0.520 55.745 56.287 -0.037 0.000 0.880 263 K CB 1.479 33.964 32.500 -0.026 0.000 1.552 263 K HN 0.253 nan 8.250 nan 0.000 0.404 264 R N -0.798 119.688 120.500 -0.022 0.000 4.290 264 R HA 0.166 4.506 4.340 0.000 0.000 0.036 264 R C -0.205 176.088 176.300 -0.013 0.000 0.800 264 R CA 0.952 57.042 56.100 -0.018 0.000 2.409 264 R CB 0.107 30.396 30.300 -0.020 0.000 1.201 264 R HN 0.946 nan 8.270 nan 0.000 0.471 265 G N 1.102 109.894 108.800 -0.013 0.000 2.627 265 G HA2 -0.172 3.788 3.960 0.000 0.000 0.214 265 G HA3 -0.172 3.788 3.960 0.000 0.000 0.214 265 G C -0.303 174.592 174.900 -0.008 0.000 1.331 265 G CA 0.633 45.727 45.100 -0.010 0.000 0.891 265 G HN 0.257 nan 8.290 nan 0.000 0.539 266 E N -2.369 117.827 120.200 -0.007 0.000 4.155 266 E HA -0.155 4.195 4.350 0.000 0.000 0.367 266 E C 1.039 177.636 176.600 -0.006 0.000 0.631 266 E CA 2.458 58.855 56.400 -0.006 0.000 1.351 266 E CB -1.833 27.863 29.700 -0.006 0.000 1.759 266 E HN 1.599 nan 8.360 nan 0.000 0.401 267 S N -1.522 114.174 115.700 -0.007 0.000 2.790 267 S HA 0.071 4.541 4.470 0.000 0.000 0.213 267 S C -0.402 174.194 174.600 -0.007 0.000 0.790 267 S CA 0.229 58.425 58.200 -0.006 0.000 1.339 267 S CB 0.273 63.469 63.200 -0.006 0.000 1.297 267 S HN 0.140 nan 8.310 nan 0.000 0.565 268 S N 2.354 118.050 115.700 -0.008 0.000 3.507 268 S HA -0.161 4.309 4.470 0.000 0.000 0.139 268 S C 1.295 175.890 174.600 -0.008 0.000 0.333 268 S CA 0.735 58.930 58.200 -0.009 0.000 1.411 268 S CB -0.840 62.355 63.200 -0.009 0.000 0.973 268 S HN 0.789 nan 8.310 nan 0.000 0.248 269 G N 3.124 111.919 108.800 -0.009 0.000 2.680 269 G HA2 0.126 4.087 3.960 0.000 0.000 0.224 269 G HA3 0.126 4.087 3.960 0.000 0.000 0.224 269 G C -0.801 174.095 174.900 -0.008 0.000 1.454 269 G CA 0.152 45.248 45.100 -0.007 0.000 0.900 269 G HN 0.564 nan 8.290 nan 0.000 0.570 270 P HA 0.128 nan 4.420 nan 0.000 0.245 270 P C 0.237 177.528 177.300 -0.014 0.000 1.212 270 P CA 0.756 63.850 63.100 -0.010 0.000 0.774 270 P CB 0.411 32.104 31.700 -0.012 0.000 0.999 271 D N 0.832 121.223 120.400 -0.015 0.000 2.078 271 D HA -0.132 4.508 4.640 0.000 0.000 0.193 271 D C 1.785 178.075 176.300 -0.018 0.000 0.990 271 D CA 1.595 55.584 54.000 -0.018 0.000 0.827 271 D CB -0.630 40.160 40.800 -0.017 0.000 0.975 271 D HN -0.004 nan 8.370 nan 0.000 0.451 272 V N -0.958 118.948 119.914 -0.014 0.000 3.440 272 V HA -0.061 4.059 4.120 0.000 0.000 0.274 272 V C 1.731 177.817 176.094 -0.013 0.000 1.207 272 V CA 1.498 63.789 62.300 -0.014 0.000 1.183 272 V CB -0.476 31.340 31.823 -0.011 0.000 0.837 272 V HN 0.113 nan 8.190 nan 0.000 0.532 273 S N 0.320 116.013 115.700 -0.012 0.000 2.506 273 S HA 0.090 4.560 4.470 0.000 0.000 0.230 273 S C 2.069 176.662 174.600 -0.011 0.000 1.066 273 S CA 0.427 58.621 58.200 -0.008 0.000 0.940 273 S CB 0.005 63.203 63.200 -0.004 0.000 0.818 273 S HN 0.620 nan 8.310 nan 0.000 0.518 274 R N 1.290 121.781 120.500 -0.016 0.000 2.061 274 R HA 0.056 4.396 4.340 0.000 0.000 0.230 274 R C 2.384 178.667 176.300 -0.030 0.000 1.140 274 R CA 1.589 57.676 56.100 -0.020 0.000 0.940 274 R CB -0.517 29.765 30.300 -0.029 0.000 0.839 274 R HN 0.508 nan 8.270 nan 0.000 0.429 275 E N 0.422 120.603 120.200 -0.032 0.000 2.086 275 E HA -0.223 4.127 4.350 0.000 0.000 0.200 275 E C 2.158 178.734 176.600 -0.042 0.000 1.012 275 E CA 1.480 57.858 56.400 -0.037 0.000 0.812 275 E CB -0.497 29.184 29.700 -0.031 0.000 0.743 275 E HN 0.527 nan 8.360 nan 0.000 0.453 276 G N 1.890 110.669 108.800 -0.035 0.000 2.649 276 G HA2 -0.369 3.591 3.960 0.000 0.000 0.220 276 G HA3 -0.369 3.591 3.960 0.000 0.000 0.220 276 G C 1.812 176.676 174.900 -0.060 0.000 1.189 276 G CA 2.007 47.082 45.100 -0.040 0.000 0.777 276 G HN 0.204 nan 8.290 nan 0.000 0.602 277 V N 0.513 120.390 119.914 -0.061 0.000 2.233 277 V HA -0.403 3.717 4.120 0.000 0.000 0.252 277 V C 2.796 178.818 176.094 -0.121 0.000 1.063 277 V CA 2.792 65.031 62.300 -0.102 0.000 1.032 277 V CB -1.061 30.721 31.823 -0.069 0.000 0.645 277 V HN 0.496 nan 8.190 nan 0.000 0.446 278 Q N -0.602 119.144 119.800 -0.090 0.000 2.065 278 Q HA -0.345 3.995 4.340 0.000 0.000 0.213 278 Q C 2.413 178.353 176.000 -0.100 0.000 1.012 278 Q CA 2.907 58.657 55.803 -0.089 0.000 0.876 278 Q CB -0.365 28.334 28.738 -0.066 0.000 0.954 278 Q HN 0.665 nan 8.270 nan 0.000 0.413 279 R N 0.529 120.978 120.500 -0.084 0.000 2.080 279 R HA -0.196 4.145 4.340 0.000 0.000 0.236 279 R C 1.642 177.882 176.300 -0.101 0.000 1.137 279 R CA 2.125 58.176 56.100 -0.082 0.000 0.943 279 R CB -0.363 29.900 30.300 -0.062 0.000 0.846 279 R HN 0.265 nan 8.270 nan 0.000 0.431 280 D N 0.473 120.807 120.400 -0.110 0.000 2.172 280 D HA -0.207 4.433 4.640 0.000 0.000 0.196 280 D C 2.001 178.203 176.300 -0.162 0.000 0.999 280 D CA 1.617 55.537 54.000 -0.133 0.000 0.856 280 D CB -0.129 40.573 40.800 -0.164 0.000 0.934 280 D HN 0.320 nan 8.370 nan 0.000 0.453 281 L N -0.013 121.101 121.223 -0.181 0.000 2.044 281 L HA -0.137 4.203 4.340 0.000 0.000 0.205 281 L C 2.491 179.248 176.870 -0.189 0.000 1.075 281 L CA 0.353 55.077 54.840 -0.193 0.000 0.747 281 L CB -0.454 41.494 42.059 -0.185 0.000 0.903 281 L HN -0.027 nan 8.230 nan 0.000 0.435 282 L N -0.062 121.062 121.223 -0.166 0.000 2.064 282 L HA -0.301 4.039 4.340 0.000 0.000 0.234 282 L C -0.391 176.374 176.870 -0.174 0.000 1.103 282 L CA 2.687 57.428 54.840 -0.166 0.000 0.824 282 L CB -1.779 40.210 42.059 -0.117 0.000 0.919 282 L HN 0.205 nan 8.230 nan 0.000 0.447 283 P HA -0.234 nan 4.420 nan 0.000 0.217 283 P C 1.867 179.099 177.300 -0.114 0.000 1.158 283 P CA 2.030 65.069 63.100 -0.102 0.000 0.887 283 P CB -0.226 31.430 31.700 -0.074 0.000 0.792 284 L N -0.847 120.297 121.223 -0.132 0.000 1.976 284 L HA -0.150 4.190 4.340 0.000 0.000 0.209 284 L C 2.779 179.450 176.870 -0.332 0.000 1.071 284 L CA 1.804 56.590 54.840 -0.089 0.000 0.746 284 L CB -2.069 39.989 42.059 -0.003 0.000 0.890 284 L HN -0.125 nan 8.230 nan 0.000 0.432 285 V N -0.924 118.540 119.914 -0.751 0.000 2.255 285 V HA -0.268 3.852 4.120 0.000 0.000 0.247 285 V C 2.338 178.183 176.094 -0.415 0.000 1.051 285 V CA 1.962 63.633 62.300 -1.049 0.000 1.018 285 V CB -0.950 30.414 31.823 -0.765 0.000 0.641 285 V HN 0.403 nan 8.190 nan 0.000 0.445 286 E N 1.191 121.231 120.200 -0.267 0.000 2.065 286 E HA -0.006 4.344 4.350 0.000 0.000 0.201 286 E C 1.190 177.724 176.600 -0.109 0.000 1.016 286 E CA 1.453 57.763 56.400 -0.150 0.000 0.818 286 E CB -0.296 29.334 29.700 -0.117 0.000 0.749 286 E HN 0.825 nan 8.360 nan 0.000 0.453 287 G N -0.481 108.264 108.800 -0.092 0.000 2.789 287 G HA2 0.053 4.013 3.960 0.000 0.000 0.353 287 G HA3 0.053 4.013 3.960 0.000 0.000 0.353 287 G C -0.556 174.322 174.900 -0.037 0.000 1.220 287 G CA -0.510 44.556 45.100 -0.057 0.000 1.204 287 G HN 0.436 nan 8.290 nan 0.000 0.574 288 C N -0.069 119.227 119.300 -0.007 0.000 3.336 288 C HA 1.009 5.469 4.460 0.000 0.000 0.352 288 C C 0.353 175.357 174.990 0.024 0.000 1.567 288 C CA -0.167 58.851 59.018 0.001 0.000 1.328 288 C CB 1.556 29.291 27.740 -0.009 0.000 1.922 288 C HN 1.448 nan 8.230 nan 0.000 0.439 289 T N 0.320 114.887 114.554 0.023 0.000 2.863 289 T HA 0.740 5.090 4.350 0.000 0.000 0.285 289 T C -0.623 174.095 174.700 0.030 0.000 1.009 289 T CA -0.457 61.662 62.100 0.033 0.000 0.989 289 T CB 1.275 70.161 68.868 0.031 0.000 1.004 289 T HN 1.101 nan 8.240 nan 0.000 0.455 290 V N 0.958 120.895 119.914 0.038 0.000 2.823 290 V HA 0.716 4.836 4.120 0.000 0.000 0.312 290 V C 0.302 176.417 176.094 0.035 0.000 1.072 290 V CA -1.136 61.184 62.300 0.035 0.000 0.937 290 V CB 1.940 33.788 31.823 0.042 0.000 1.013 290 V HN 1.039 nan 8.190 nan 0.000 0.430 291 S N 2.772 118.489 115.700 0.027 0.000 2.474 291 S HA 0.601 5.071 4.470 0.000 0.000 0.276 291 S C 0.006 174.618 174.600 0.020 0.000 1.227 291 S CA 0.009 58.222 58.200 0.022 0.000 1.050 291 S CB 0.150 63.358 63.200 0.013 0.000 0.939 291 S HN 1.150 nan 8.310 nan 0.000 0.490 292 T N 1.451 116.017 114.554 0.019 0.000 2.907 292 T HA 0.430 4.780 4.350 0.000 0.000 0.292 292 T C 0.859 175.517 174.700 -0.071 0.000 1.043 292 T CA -1.069 61.032 62.100 0.002 0.000 1.003 292 T CB 1.470 70.386 68.868 0.079 0.000 1.084 292 T HN 0.690 nan 8.240 nan 0.000 0.483 293 K N 0.218 120.494 120.400 -0.206 0.000 2.442 293 K HA -0.164 4.156 4.320 0.000 0.000 0.199 293 K C 0.810 177.211 176.600 -0.331 0.000 1.044 293 K CA 1.230 57.342 56.287 -0.292 0.000 0.941 293 K CB -0.377 31.892 32.500 -0.385 0.000 0.759 293 K HN 0.685 nan 8.250 nan 0.000 0.472 294 H N -0.223 118.857 119.070 0.018 0.000 2.622 294 H HA 0.278 4.834 4.556 0.000 0.000 0.269 294 H C 1.162 176.500 175.328 0.018 0.000 0.977 294 H CA 0.663 56.721 56.048 0.017 0.000 1.179 294 H CB 1.166 30.939 29.762 0.018 0.000 1.458 294 H HN 0.500 nan 8.280 nan 0.000 0.531 295 G N 0.802 109.656 108.800 0.090 0.000 2.236 295 G HA2 -0.022 3.938 3.960 0.000 0.000 0.231 295 G HA3 -0.022 3.938 3.960 0.000 0.000 0.231 295 G C -1.314 173.620 174.900 0.058 0.000 1.334 295 G CA -0.732 44.408 45.100 0.066 0.000 1.137 295 G HN -0.016 nan 8.290 nan 0.000 0.482 296 M N 1.084 120.717 119.600 0.054 0.000 2.393 296 M HA 0.674 5.154 4.480 0.000 0.000 0.316 296 M C 0.047 176.381 176.300 0.057 0.000 1.087 296 M CA -1.040 54.290 55.300 0.050 0.000 0.937 296 M CB 0.885 33.509 32.600 0.039 0.000 1.668 296 M HN 1.122 nan 8.290 nan 0.000 0.438 297 V N 0.554 120.503 119.914 0.059 0.000 2.823 297 V HA 0.671 4.791 4.120 0.000 0.000 0.312 297 V C -0.207 175.928 176.094 0.068 0.000 1.072 297 V CA -0.987 61.352 62.300 0.065 0.000 0.937 297 V CB 2.554 34.416 31.823 0.064 0.000 1.013 297 V HN 0.662 nan 8.190 nan 0.000 0.430 298 K N 2.671 123.120 120.400 0.082 0.000 2.347 298 K HA 0.318 4.638 4.320 0.000 0.000 0.262 298 K C 1.160 177.814 176.600 0.089 0.000 1.052 298 K CA 0.230 56.565 56.287 0.081 0.000 0.946 298 K CB 1.334 33.894 32.500 0.099 0.000 1.220 298 K HN 1.079 nan 8.250 nan 0.000 0.450 299 T N -0.614 113.998 114.554 0.097 0.000 3.139 299 T HA -0.109 4.241 4.350 0.000 0.000 0.267 299 T C 1.026 175.811 174.700 0.141 0.000 1.164 299 T CA 0.606 62.811 62.100 0.175 0.000 1.075 299 T CB 0.010 69.048 68.868 0.283 0.000 0.904 299 T HN 0.302 nan 8.240 nan 0.000 0.540 300 D N 2.473 122.858 120.400 -0.026 0.000 2.205 300 D HA -0.137 4.503 4.640 0.000 0.000 0.190 300 D C 0.270 176.404 176.300 -0.277 0.000 1.002 300 D CA 1.550 55.387 54.000 -0.271 0.000 0.848 300 D CB -0.409 40.022 40.800 -0.614 0.000 0.975 300 D HN 0.754 nan 8.370 nan 0.000 0.449 301 H N -0.782 118.314 119.070 0.044 0.000 2.661 301 H HA 0.655 5.212 4.556 0.000 0.000 0.290 301 H C -0.253 175.097 175.328 0.037 0.000 1.082 301 H CA -0.324 55.742 56.048 0.031 0.000 1.234 301 H CB 0.464 30.195 29.762 -0.052 0.000 1.387 301 H HN -0.000 nan 8.280 nan 0.000 0.476 302 I N 2.297 122.966 120.570 0.166 0.000 2.841 302 I HA 0.067 4.237 4.170 0.000 0.000 0.298 302 I C -1.128 174.935 176.117 -0.089 0.000 1.304 302 I CA -0.984 60.283 61.300 -0.054 0.000 1.019 302 I CB 3.071 40.871 38.000 -0.332 0.000 1.282 302 I HN 0.379 nan 8.210 nan 0.000 0.432 303 L N 5.738 126.881 121.223 -0.133 0.000 2.282 303 L HA 0.448 4.788 4.340 0.000 0.000 0.287 303 L C -1.149 175.680 176.870 -0.069 0.000 1.075 303 L CA 0.139 54.986 54.840 0.012 0.000 0.839 303 L CB -0.138 41.975 42.059 0.089 0.000 1.219 303 L HN 0.327 nan 8.230 nan 0.000 0.434 304 F N 5.610 125.632 119.950 0.120 0.000 2.404 304 F HA 0.478 5.005 4.527 0.000 0.000 0.339 304 F C 0.657 176.543 175.800 0.142 0.000 1.105 304 F CA -0.695 57.374 58.000 0.116 0.000 1.087 304 F CB 1.013 40.047 39.000 0.057 0.000 1.143 304 F HN 0.221 nan 8.300 nan 0.000 0.491 305 I N 2.875 123.655 120.570 0.349 0.000 2.521 305 I HA 0.508 4.678 4.170 0.000 0.000 0.277 305 I C -0.002 176.129 176.117 0.024 0.000 1.054 305 I CA -0.823 60.649 61.300 0.288 0.000 1.117 305 I CB 0.893 39.219 38.000 0.544 0.000 1.217 305 I HN 0.668 nan 8.210 nan 0.000 0.469 306 A N 4.597 127.425 122.820 0.013 0.000 2.366 306 A HA 0.825 5.145 4.320 0.000 0.000 0.250 306 A C 0.508 178.004 177.584 -0.148 0.000 1.099 306 A CA 0.320 52.308 52.037 -0.081 0.000 0.794 306 A CB 0.506 19.517 19.000 0.018 0.000 1.056 306 A HN 0.891 nan 8.150 nan 0.000 0.499 307 S N -1.931 113.692 115.700 -0.128 0.000 2.671 307 S HA 0.776 5.246 4.470 0.000 0.000 0.270 307 S C -0.245 174.423 174.600 0.113 0.000 1.166 307 S CA 0.140 58.315 58.200 -0.043 0.000 0.868 307 S CB 0.343 63.407 63.200 -0.227 0.000 1.190 307 S HN 2.801 nan 8.310 nan 0.000 0.494 308 G N -0.513 108.387 108.800 0.167 0.000 2.484 308 G HA2 0.516 4.476 3.960 0.000 0.000 0.685 308 G HA3 0.516 4.476 3.960 0.000 0.000 0.685 308 G C -0.432 174.693 174.900 0.375 0.000 1.294 308 G CA -0.181 45.048 45.100 0.215 0.000 0.879 308 G HN 1.914 nan 8.290 nan 0.000 0.646 309 A N 0.436 123.421 122.820 0.275 0.000 2.301 309 A HA 0.753 5.073 4.320 0.000 0.000 0.298 309 A C 0.054 177.904 177.584 0.444 0.000 1.185 309 A CA -0.441 51.773 52.037 0.295 0.000 0.830 309 A CB 0.220 19.308 19.000 0.146 0.000 1.112 309 A HN 1.041 nan 8.150 nan 0.000 0.508 310 F N 1.984 121.935 119.950 0.001 0.000 2.640 310 F HA 0.093 4.620 4.527 0.000 0.000 0.331 310 F C 1.390 177.189 175.800 -0.001 0.000 1.200 310 F CA -0.650 57.349 58.000 -0.002 0.000 1.278 310 F CB 0.624 39.622 39.000 -0.003 0.000 1.571 310 F HN 0.630 nan 8.300 nan 0.000 0.576 311 Q N 0.996 120.887 119.800 0.151 0.000 2.084 311 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 311 Q C 2.104 178.141 176.000 0.062 0.000 0.978 311 Q CA 1.685 57.538 55.803 0.084 0.000 0.844 311 Q CB -0.082 28.686 28.738 0.050 0.000 0.898 311 Q HN 0.775 nan 8.270 nan 0.000 0.426 312 I N -2.837 117.756 120.570 0.039 0.000 2.522 312 I HA 0.266 4.436 4.170 0.000 0.000 0.240 312 I C 1.286 177.416 176.117 0.022 0.000 1.078 312 I CA 0.458 61.766 61.300 0.014 0.000 1.422 312 I CB -0.762 37.227 38.000 -0.018 0.000 1.188 312 I HN -0.066 nan 8.210 nan 0.000 0.442 313 A N 0.874 123.689 122.820 -0.008 0.000 2.336 313 A HA 0.713 5.033 4.320 0.000 0.000 0.278 313 A C -0.250 177.437 177.584 0.171 0.000 1.371 313 A CA -0.191 51.844 52.037 -0.004 0.000 0.842 313 A CB 0.233 19.134 19.000 -0.166 0.000 1.363 313 A HN 0.411 nan 8.150 nan 0.000 0.517 314 K N -1.260 119.286 120.400 0.243 0.000 2.546 314 K HA 0.420 4.740 4.320 0.000 0.000 0.264 314 K C -2.539 174.348 176.600 0.478 0.000 0.937 314 K CA -1.419 55.120 56.287 0.421 0.000 0.833 314 K CB 2.247 34.852 32.500 0.174 0.000 1.378 314 K HN 0.173 nan 8.250 nan 0.000 0.432 315 P HA -0.284 nan 4.420 nan 0.000 0.216 315 P C 0.888 178.294 177.300 0.177 0.000 1.154 315 P CA 1.670 64.980 63.100 0.350 0.000 0.865 315 P CB 0.166 31.892 31.700 0.043 0.000 0.789 316 S N -0.516 115.251 115.700 0.112 0.000 2.365 316 S HA -0.240 4.230 4.470 0.000 0.000 0.225 316 S C 1.617 176.252 174.600 0.058 0.000 1.039 316 S CA 1.869 60.107 58.200 0.064 0.000 1.033 316 S CB -1.650 61.578 63.200 0.046 0.000 0.887 316 S HN 0.108 nan 8.310 nan 0.000 0.447 317 D N 1.607 122.048 120.400 0.069 0.000 2.221 317 D HA 0.066 4.706 4.640 0.000 0.000 0.204 317 D C 0.781 177.093 176.300 0.019 0.000 0.982 317 D CA 0.385 54.406 54.000 0.034 0.000 0.857 317 D CB -0.631 40.183 40.800 0.024 0.000 0.934 317 D HN 0.464 nan 8.370 nan 0.000 0.475 318 L N 0.992 122.240 121.223 0.041 0.000 2.467 318 L HA 0.028 4.368 4.340 0.000 0.000 0.270 318 L C 0.245 177.120 176.870 0.009 0.000 1.205 318 L CA -0.286 54.565 54.840 0.019 0.000 0.828 318 L CB 0.532 42.626 42.059 0.059 0.000 1.101 318 L HN -0.057 nan 8.230 nan 0.000 0.479 319 I N 6.773 127.337 120.570 -0.010 0.000 2.919 319 I HA -0.022 4.148 4.170 0.000 0.000 0.303 319 I C -1.460 174.650 176.117 -0.011 0.000 1.221 319 I CA -1.002 60.288 61.300 -0.016 0.000 1.444 319 I CB 0.772 38.755 38.000 -0.030 0.000 1.331 319 I HN 0.690 nan 8.210 nan 0.000 0.572 320 P HA -0.198 nan 4.420 nan 0.000 0.210 320 P C 1.176 178.465 177.300 -0.018 0.000 1.189 320 P CA 1.630 64.724 63.100 -0.010 0.000 0.920 320 P CB 0.088 31.782 31.700 -0.011 0.000 0.782 321 E N -0.610 119.575 120.200 -0.026 0.000 2.172 321 E HA -0.233 4.117 4.350 0.000 0.000 0.213 321 E C 2.076 178.650 176.600 -0.043 0.000 1.051 321 E CA 1.411 57.789 56.400 -0.036 0.000 0.860 321 E CB -0.932 28.742 29.700 -0.044 0.000 0.755 321 E HN 0.100 nan 8.360 nan 0.000 0.462 322 L N 0.585 121.782 121.223 -0.044 0.000 2.023 322 L HA -0.166 4.175 4.340 0.000 0.000 0.205 322 L C 2.425 179.279 176.870 -0.026 0.000 1.073 322 L CA 2.008 56.818 54.840 -0.049 0.000 0.745 322 L CB -0.685 41.346 42.059 -0.047 0.000 0.900 322 L HN 0.115 nan 8.230 nan 0.000 0.435 323 Q N -0.929 118.866 119.800 -0.008 0.000 2.290 323 Q HA -0.211 4.129 4.340 0.000 0.000 0.211 323 Q C 1.791 177.790 176.000 -0.001 0.000 0.991 323 Q CA 1.978 57.786 55.803 0.008 0.000 0.893 323 Q CB -0.414 28.331 28.738 0.013 0.000 0.913 323 Q HN 0.613 nan 8.270 nan 0.000 0.428 324 G N -0.702 108.091 108.800 -0.012 0.000 2.595 324 G HA2 -0.101 3.859 3.960 0.000 0.000 0.213 324 G HA3 -0.101 3.859 3.960 0.000 0.000 0.213 324 G C 1.449 176.337 174.900 -0.019 0.000 1.141 324 G CA -0.192 44.900 45.100 -0.013 0.000 0.806 324 G HN 0.057 nan 8.290 nan 0.000 0.530 325 R N -0.039 120.440 120.500 -0.034 0.000 2.307 325 R HA 0.186 4.526 4.340 0.000 0.000 0.199 325 R C 0.222 176.506 176.300 -0.027 0.000 1.000 325 R CA -0.030 56.040 56.100 -0.050 0.000 1.023 325 R CB -0.328 29.914 30.300 -0.097 0.000 0.908 325 R HN 0.167 nan 8.270 nan 0.000 0.473 326 L N 2.811 124.029 121.223 -0.009 0.000 2.603 326 L HA 0.269 4.609 4.340 0.000 0.000 0.242 326 L C -1.632 175.248 176.870 0.016 0.000 1.169 326 L CA -1.516 53.333 54.840 0.014 0.000 1.029 326 L CB 1.188 43.260 42.059 0.021 0.000 1.361 326 L HN -0.099 nan 8.230 nan 0.000 0.439 327 P HA -0.069 nan 4.420 nan 0.000 0.217 327 P C 0.520 177.833 177.300 0.021 0.000 1.151 327 P CA 0.891 64.001 63.100 0.018 0.000 0.828 327 P CB 0.568 32.280 31.700 0.021 0.000 0.788 328 I N 1.294 121.884 120.570 0.032 0.000 2.304 328 I HA 0.229 4.399 4.170 0.000 0.000 0.291 328 I C 0.629 176.760 176.117 0.023 0.000 1.018 328 I CA -0.324 60.995 61.300 0.032 0.000 1.260 328 I CB 0.706 38.735 38.000 0.048 0.000 1.390 328 I HN -0.250 nan 8.210 nan 0.000 0.475 329 R N 5.899 126.402 120.500 0.004 0.000 2.409 329 R HA 0.704 5.044 4.340 0.000 0.000 0.313 329 R C -1.182 175.105 176.300 -0.021 0.000 0.953 329 R CA -0.780 55.308 56.100 -0.020 0.000 0.849 329 R CB 2.314 32.587 30.300 -0.044 0.000 1.171 329 R HN 0.440 nan 8.270 nan 0.000 0.458 330 V N 2.043 121.946 119.914 -0.018 0.000 2.769 330 V HA 0.372 4.492 4.120 0.000 0.000 0.312 330 V C -0.515 175.563 176.094 -0.027 0.000 1.061 330 V CA -0.733 61.560 62.300 -0.010 0.000 0.931 330 V CB 2.495 34.328 31.823 0.017 0.000 1.010 330 V HN 0.759 nan 8.190 nan 0.000 0.433 331 E N 3.773 123.959 120.200 -0.024 0.000 2.222 331 E HA 0.551 4.901 4.350 0.000 0.000 0.272 331 E C -1.667 174.933 176.600 0.001 0.000 0.982 331 E CA -0.755 55.628 56.400 -0.028 0.000 0.842 331 E CB 1.640 31.320 29.700 -0.034 0.000 1.144 331 E HN 0.411 nan 8.360 nan 0.000 0.397 332 L N 2.954 124.183 121.223 0.010 0.000 2.365 332 L HA 0.346 4.686 4.340 0.000 0.000 0.273 332 L C -0.813 176.076 176.870 0.031 0.000 1.000 332 L CA -0.795 54.064 54.840 0.031 0.000 0.819 332 L CB 1.453 43.544 42.059 0.052 0.000 1.284 332 L HN 0.571 nan 8.230 nan 0.000 0.418 333 Q N 1.456 121.277 119.800 0.034 0.000 2.226 333 Q HA 0.779 5.119 4.340 0.000 0.000 0.256 333 Q C -0.059 175.970 176.000 0.049 0.000 0.962 333 Q CA -0.596 55.228 55.803 0.035 0.000 0.887 333 Q CB 1.124 29.879 28.738 0.027 0.000 1.282 333 Q HN 0.680 nan 8.270 nan 0.000 0.449 334 A N 1.807 124.658 122.820 0.052 0.000 2.498 334 A HA 0.365 4.685 4.320 0.000 0.000 0.239 334 A C -0.591 177.036 177.584 0.071 0.000 1.068 334 A CA -0.376 51.699 52.037 0.065 0.000 0.766 334 A CB -0.194 18.840 19.000 0.057 0.000 1.003 334 A HN 0.639 nan 8.150 nan 0.000 0.497 335 L N 1.848 123.119 121.223 0.080 0.000 2.380 335 L HA 0.411 4.751 4.340 0.000 0.000 0.273 335 L C 1.125 177.960 176.870 -0.057 0.000 1.138 335 L CA -0.027 54.834 54.840 0.036 0.000 0.832 335 L CB 0.819 42.956 42.059 0.130 0.000 1.124 335 L HN 0.787 nan 8.230 nan 0.000 0.454 336 T N -0.412 114.064 114.554 -0.129 0.000 2.927 336 T HA 0.231 4.581 4.350 0.000 0.000 0.281 336 T C 1.364 175.753 174.700 -0.517 0.000 0.998 336 T CA -0.035 61.902 62.100 -0.272 0.000 1.019 336 T CB 1.147 69.860 68.868 -0.259 0.000 1.061 336 T HN 0.805 nan 8.240 nan 0.000 0.518 337 T N 2.285 116.424 114.554 -0.691 0.000 2.620 337 T HA -0.252 4.098 4.350 0.000 0.000 0.267 337 T C 2.292 176.901 174.700 -0.151 0.000 1.044 337 T CA 2.341 64.194 62.100 -0.411 0.000 1.161 337 T CB -1.289 67.328 68.868 -0.418 0.000 0.862 337 T HN 0.872 nan 8.240 nan 0.000 0.438 338 S N 2.785 118.377 115.700 -0.179 0.000 2.368 338 S HA -0.302 4.168 4.470 0.000 0.000 0.226 338 S C 1.692 176.284 174.600 -0.014 0.000 1.044 338 S CA 1.762 59.913 58.200 -0.081 0.000 1.062 338 S CB -0.991 62.151 63.200 -0.097 0.000 0.931 338 S HN 0.476 nan 8.310 nan 0.000 0.440 339 D N 1.368 121.748 120.400 -0.033 0.000 2.106 339 D HA -0.069 4.571 4.640 0.000 0.000 0.191 339 D C 1.690 178.106 176.300 0.193 0.000 0.997 339 D CA 1.104 55.134 54.000 0.050 0.000 0.834 339 D CB -0.633 40.185 40.800 0.030 0.000 0.956 339 D HN 0.334 nan 8.370 nan 0.000 0.448 340 F N 1.583 121.561 119.950 0.047 0.000 2.015 340 F HA -0.191 4.336 4.527 0.000 0.000 0.297 340 F C 2.467 178.267 175.800 -0.000 0.000 1.141 340 F CA 0.994 59.021 58.000 0.045 0.000 1.192 340 F CB -1.267 37.784 39.000 0.085 0.000 0.957 340 F HN 0.073 nan 8.300 nan 0.000 0.491 341 E N -0.160 120.171 120.200 0.218 0.000 2.095 341 E HA -0.317 4.033 4.350 0.000 0.000 0.212 341 E C 2.262 178.889 176.600 0.044 0.000 1.044 341 E CA 2.169 58.618 56.400 0.082 0.000 0.857 341 E CB -0.318 29.411 29.700 0.049 0.000 0.764 341 E HN 0.364 nan 8.360 nan 0.000 0.462 342 R N 0.261 120.792 120.500 0.051 0.000 2.112 342 R HA -0.192 4.148 4.340 0.000 0.000 0.242 342 R C 2.514 178.828 176.300 0.024 0.000 1.137 342 R CA 1.741 57.859 56.100 0.029 0.000 0.944 342 R CB -0.566 29.752 30.300 0.030 0.000 0.857 342 R HN 0.288 nan 8.270 nan 0.000 0.435 343 I N 0.766 121.369 120.570 0.055 0.000 2.315 343 I HA -0.256 3.914 4.170 0.000 0.000 0.251 343 I C 1.329 177.427 176.117 -0.032 0.000 1.125 343 I CA 1.023 62.342 61.300 0.032 0.000 1.392 343 I CB -0.241 37.802 38.000 0.072 0.000 1.065 343 I HN 0.120 nan 8.210 nan 0.000 0.424 344 L N 0.179 121.371 121.223 -0.052 0.000 2.627 344 L HA -0.011 4.329 4.340 0.000 0.000 0.233 344 L C 1.539 178.344 176.870 -0.109 0.000 1.144 344 L CA 1.167 55.932 54.840 -0.125 0.000 0.892 344 L CB -1.053 40.906 42.059 -0.167 0.000 1.039 344 L HN 0.419 nan 8.230 nan 0.000 0.442 345 T N -6.317 108.204 114.554 -0.055 0.000 3.471 345 T HA 0.057 4.407 4.350 0.000 0.000 0.165 345 T C 1.364 176.051 174.700 -0.021 0.000 0.879 345 T CA 0.040 62.120 62.100 -0.034 0.000 0.931 345 T CB 0.047 68.903 68.868 -0.020 0.000 1.172 345 T HN 0.088 nan 8.240 nan 0.000 0.290 346 E N 2.916 123.105 120.200 -0.018 0.000 2.149 346 E HA -0.108 4.242 4.350 0.000 0.000 0.215 346 E C -1.443 175.133 176.600 -0.039 0.000 1.055 346 E CA 1.264 57.649 56.400 -0.025 0.000 0.870 346 E CB -2.081 27.606 29.700 -0.023 0.000 0.764 346 E HN 0.464 nan 8.360 nan 0.000 0.463 347 P HA -0.053 nan 4.420 nan 0.000 0.264 347 P C -0.543 176.735 177.300 -0.037 0.000 1.183 347 P CA 0.362 63.435 63.100 -0.045 0.000 0.763 347 P CB 0.262 31.960 31.700 -0.004 0.000 0.807 348 N N 2.437 121.096 118.700 -0.069 0.000 2.440 348 N HA 0.160 4.900 4.740 0.000 0.000 0.265 348 N C 1.007 176.541 175.510 0.040 0.000 1.239 348 N CA 0.969 54.005 53.050 -0.023 0.000 0.909 348 N CB -0.193 38.267 38.487 -0.045 0.000 1.066 348 N HN 0.586 nan 8.380 nan 0.000 0.474 349 A N 1.112 123.949 122.820 0.028 0.000 2.925 349 A HA -0.213 4.107 4.320 0.000 0.000 0.265 349 A C 0.819 178.418 177.584 0.027 0.000 1.419 349 A CA 0.874 52.932 52.037 0.035 0.000 0.807 349 A CB -2.125 16.903 19.000 0.047 0.000 1.043 349 A HN 0.788 nan 8.150 nan 0.000 0.600 350 S N -0.636 115.069 115.700 0.009 0.000 2.566 350 S HA 0.319 4.789 4.470 0.000 0.000 0.280 350 S C 1.661 176.245 174.600 -0.027 0.000 1.343 350 S CA 0.134 58.321 58.200 -0.021 0.000 1.036 350 S CB 0.020 63.196 63.200 -0.040 0.000 0.866 350 S HN 1.420 nan 8.310 nan 0.000 0.526 351 I N 3.191 123.713 120.570 -0.081 0.000 2.094 351 I HA -0.279 3.891 4.170 0.000 0.000 0.236 351 I C 2.846 178.973 176.117 0.017 0.000 1.016 351 I CA 2.421 63.681 61.300 -0.067 0.000 1.294 351 I CB -2.433 35.449 38.000 -0.197 0.000 1.006 351 I HN 0.942 nan 8.210 nan 0.000 0.397 352 T N 0.053 114.548 114.554 -0.099 0.000 2.597 352 T HA -0.238 4.112 4.350 0.000 0.000 0.267 352 T C 1.856 176.669 174.700 0.189 0.000 1.053 352 T CA 2.458 64.519 62.100 -0.066 0.000 1.165 352 T CB -1.482 67.140 68.868 -0.411 0.000 0.863 352 T HN 0.229 nan 8.240 nan 0.000 0.427 353 V N 2.493 122.463 119.914 0.094 0.000 2.278 353 V HA -0.317 3.803 4.120 0.000 0.000 0.251 353 V C 2.993 179.155 176.094 0.113 0.000 1.062 353 V CA 2.427 64.789 62.300 0.103 0.000 1.038 353 V CB -1.185 30.668 31.823 0.050 0.000 0.646 353 V HN 0.597 nan 8.190 nan 0.000 0.447 354 Q N -1.230 118.629 119.800 0.097 0.000 1.975 354 Q HA -0.250 4.091 4.340 0.000 0.000 0.205 354 Q C 2.260 178.323 176.000 0.105 0.000 0.990 354 Q CA 2.308 58.158 55.803 0.078 0.000 0.845 354 Q CB -0.481 28.295 28.738 0.063 0.000 0.913 354 Q HN 0.679 nan 8.270 nan 0.000 0.420 355 Y N 1.750 122.094 120.300 0.075 0.000 2.139 355 Y HA -0.324 4.226 4.550 0.000 0.000 0.282 355 Y C 2.338 178.306 175.900 0.112 0.000 1.179 355 Y CA 1.644 59.811 58.100 0.112 0.000 1.161 355 Y CB 0.032 38.607 38.460 0.191 0.000 0.970 355 Y HN 0.001 nan 8.280 nan 0.000 0.511 356 K N -0.327 120.264 120.400 0.318 0.000 1.987 356 K HA -0.269 4.051 4.320 0.000 0.000 0.216 356 K C 2.312 178.955 176.600 0.073 0.000 1.051 356 K CA 1.487 57.886 56.287 0.187 0.000 0.942 356 K CB -0.821 31.782 32.500 0.173 0.000 0.722 356 K HN 0.376 nan 8.250 nan 0.000 0.444 357 A N 1.957 124.808 122.820 0.052 0.000 1.908 357 A HA -0.175 4.145 4.320 0.000 0.000 0.218 357 A C 2.213 179.781 177.584 -0.027 0.000 1.181 357 A CA 1.245 53.288 52.037 0.010 0.000 0.627 357 A CB -0.679 18.327 19.000 0.010 0.000 0.818 357 A HN 0.306 nan 8.150 nan 0.000 0.445 358 L N -1.591 119.598 121.223 -0.057 0.000 2.013 358 L HA -0.212 4.128 4.340 0.000 0.000 0.212 358 L C 2.607 179.385 176.870 -0.153 0.000 1.073 358 L CA 2.158 56.914 54.840 -0.140 0.000 0.753 358 L CB -0.543 41.352 42.059 -0.275 0.000 0.890 358 L HN 0.344 nan 8.230 nan 0.000 0.432 359 M N -0.547 118.975 119.600 -0.130 0.000 2.123 359 M HA -0.065 4.415 4.480 0.000 0.000 0.263 359 M C 2.417 178.688 176.300 -0.049 0.000 1.069 359 M CA 1.765 57.018 55.300 -0.078 0.000 1.133 359 M CB -1.410 31.200 32.600 0.015 0.000 1.356 359 M HN 0.266 nan 8.290 nan 0.000 0.415 360 A N -0.569 122.231 122.820 -0.033 0.000 2.032 360 A HA -0.192 4.128 4.320 0.000 0.000 0.221 360 A C 2.170 179.733 177.584 -0.034 0.000 1.165 360 A CA 2.303 54.322 52.037 -0.030 0.000 0.645 360 A CB -1.294 17.694 19.000 -0.019 0.000 0.807 360 A HN 0.563 nan 8.150 nan 0.000 0.453 361 T N 0.327 114.855 114.554 -0.042 0.000 2.699 361 T HA -0.156 4.194 4.350 0.000 0.000 0.268 361 T C 1.343 176.019 174.700 -0.040 0.000 1.036 361 T CA 1.443 63.519 62.100 -0.041 0.000 1.147 361 T CB -0.284 68.554 68.868 -0.051 0.000 0.862 361 T HN 0.551 nan 8.240 nan 0.000 0.446 362 E N 1.013 121.185 120.200 -0.046 0.000 2.438 362 E HA 0.203 4.553 4.350 0.000 0.000 0.192 362 E C 0.945 177.522 176.600 -0.039 0.000 1.110 362 E CA -0.018 56.356 56.400 -0.044 0.000 0.893 362 E CB -0.544 29.126 29.700 -0.049 0.000 0.990 362 E HN 0.622 nan 8.360 nan 0.000 0.490 363 G N 1.336 110.115 108.800 -0.035 0.000 2.392 363 G HA2 -0.242 3.718 3.960 0.000 0.000 0.290 363 G HA3 -0.242 3.718 3.960 0.000 0.000 0.290 363 G C -0.210 174.670 174.900 -0.034 0.000 1.032 363 G CA 0.562 45.643 45.100 -0.032 0.000 1.269 363 G HN 0.312 nan 8.290 nan 0.000 0.511 364 V N 1.429 121.321 119.914 -0.036 0.000 2.781 364 V HA 0.589 4.709 4.120 0.000 0.000 0.289 364 V C -0.609 175.458 176.094 -0.045 0.000 1.275 364 V CA -0.781 61.495 62.300 -0.040 0.000 0.936 364 V CB 1.568 33.367 31.823 -0.041 0.000 1.074 364 V HN 0.719 nan 8.190 nan 0.000 0.444 365 N N 7.091 125.760 118.700 -0.052 0.000 2.499 365 N HA 0.469 5.209 4.740 0.000 0.000 0.281 365 N C -0.518 174.932 175.510 -0.099 0.000 1.098 365 N CA -0.316 52.697 53.050 -0.061 0.000 0.979 365 N CB 1.546 40.001 38.487 -0.052 0.000 1.121 365 N HN 0.865 nan 8.380 nan 0.000 0.466 366 I N -0.546 119.944 120.570 -0.134 0.000 3.023 366 I HA 0.654 4.824 4.170 0.000 0.000 0.312 366 I C -0.724 175.222 176.117 -0.284 0.000 1.056 366 I CA -0.940 60.213 61.300 -0.245 0.000 1.033 366 I CB 1.252 39.060 38.000 -0.321 0.000 1.233 366 I HN 0.537 nan 8.210 nan 0.000 0.462 367 E N 1.456 121.417 120.200 -0.397 0.000 2.307 367 E HA 0.501 4.851 4.350 0.000 0.000 0.280 367 E C -1.953 174.450 176.600 -0.329 0.000 0.900 367 E CA -0.301 55.928 56.400 -0.284 0.000 0.790 367 E CB 2.118 31.736 29.700 -0.137 0.000 1.261 367 E HN 0.462 nan 8.360 nan 0.000 0.405 368 F N 1.963 121.903 119.950 -0.016 0.000 2.411 368 F HA 0.305 4.832 4.527 0.000 0.000 0.350 368 F C 0.689 176.488 175.800 -0.001 0.000 1.114 368 F CA -0.516 57.478 58.000 -0.009 0.000 1.135 368 F CB 1.405 40.401 39.000 -0.007 0.000 1.120 368 F HN 0.201 nan 8.300 nan 0.000 0.495 369 T N 1.279 115.940 114.554 0.177 0.000 2.910 369 T HA 0.081 4.431 4.350 0.000 0.000 0.293 369 T C 0.578 175.340 174.700 0.103 0.000 1.015 369 T CA -0.697 61.466 62.100 0.106 0.000 1.094 369 T CB 0.976 69.890 68.868 0.077 0.000 0.968 369 T HN 0.502 nan 8.240 nan 0.000 0.521 370 D N 1.244 121.685 120.400 0.069 0.000 2.228 370 D HA -0.148 4.492 4.640 0.000 0.000 0.203 370 D C 1.940 178.269 176.300 0.048 0.000 0.988 370 D CA 1.305 55.335 54.000 0.050 0.000 0.864 370 D CB -0.225 40.595 40.800 0.033 0.000 0.928 370 D HN 0.499 nan 8.370 nan 0.000 0.469 371 S N 0.131 115.864 115.700 0.055 0.000 2.362 371 S HA -0.005 4.465 4.470 0.000 0.000 0.221 371 S C 2.298 176.942 174.600 0.072 0.000 1.032 371 S CA 0.712 58.944 58.200 0.053 0.000 0.973 371 S CB -1.049 62.180 63.200 0.049 0.000 0.849 371 S HN 0.397 nan 8.310 nan 0.000 0.465 372 G N 2.828 111.690 108.800 0.103 0.000 2.421 372 G HA2 -0.131 3.829 3.960 0.000 0.000 0.216 372 G HA3 -0.131 3.829 3.960 0.000 0.000 0.216 372 G C 1.307 176.275 174.900 0.112 0.000 1.171 372 G CA 0.849 46.033 45.100 0.140 0.000 0.775 372 G HN 0.322 nan 8.290 nan 0.000 0.543 373 I N 1.613 122.238 120.570 0.092 0.000 2.087 373 I HA -0.240 3.930 4.170 0.000 0.000 0.240 373 I C 2.588 178.721 176.117 0.028 0.000 1.054 373 I CA 1.842 63.153 61.300 0.019 0.000 1.311 373 I CB -1.074 36.931 38.000 0.007 0.000 1.024 373 I HN 0.258 nan 8.210 nan 0.000 0.402 374 K N 0.208 120.631 120.400 0.039 0.000 2.059 374 K HA -0.251 4.069 4.320 0.000 0.000 0.212 374 K C 2.331 178.964 176.600 0.055 0.000 1.050 374 K CA 1.544 57.854 56.287 0.039 0.000 0.927 374 K CB -0.053 32.462 32.500 0.026 0.000 0.714 374 K HN 0.018 nan 8.250 nan 0.000 0.447 375 R N 0.747 121.284 120.500 0.061 0.000 2.113 375 R HA -0.133 4.207 4.340 0.000 0.000 0.231 375 R C 2.315 178.661 176.300 0.076 0.000 1.129 375 R CA 1.938 58.080 56.100 0.070 0.000 0.915 375 R CB -1.151 29.197 30.300 0.080 0.000 0.837 375 R HN 0.320 nan 8.270 nan 0.000 0.430 376 I N 0.771 121.376 120.570 0.058 0.000 2.094 376 I HA -0.415 3.755 4.170 0.000 0.000 0.236 376 I C 2.531 178.683 176.117 0.059 0.000 1.016 376 I CA 2.320 63.636 61.300 0.027 0.000 1.294 376 I CB -0.733 37.239 38.000 -0.048 0.000 1.006 376 I HN 0.252 nan 8.210 nan 0.000 0.397 377 A N -0.249 122.621 122.820 0.083 0.000 1.869 377 A HA -0.343 3.977 4.320 0.000 0.000 0.218 377 A C 2.256 180.039 177.584 0.331 0.000 1.203 377 A CA 2.481 54.656 52.037 0.229 0.000 0.638 377 A CB -1.016 18.126 19.000 0.236 0.000 0.831 377 A HN 0.558 nan 8.150 nan 0.000 0.450 378 E N -0.628 119.693 120.200 0.202 0.000 2.049 378 E HA -0.181 4.169 4.350 0.000 0.000 0.198 378 E C 2.384 179.135 176.600 0.250 0.000 1.007 378 E CA 1.226 57.740 56.400 0.189 0.000 0.809 378 E CB -0.371 29.385 29.700 0.094 0.000 0.749 378 E HN 0.630 nan 8.360 nan 0.000 0.450 379 A N 1.523 124.445 122.820 0.171 0.000 1.852 379 A HA -0.284 4.036 4.320 0.000 0.000 0.217 379 A C 2.424 180.111 177.584 0.170 0.000 1.215 379 A CA 2.481 54.602 52.037 0.140 0.000 0.641 379 A CB -1.331 17.721 19.000 0.087 0.000 0.838 379 A HN 0.360 nan 8.150 nan 0.000 0.450 380 A N -1.193 121.714 122.820 0.145 0.000 1.882 380 A HA -0.312 4.008 4.320 0.000 0.000 0.220 380 A C 2.122 179.868 177.584 0.269 0.000 1.253 380 A CA 2.198 54.301 52.037 0.109 0.000 0.664 380 A CB -1.517 17.438 19.000 -0.076 0.000 0.838 380 A HN 0.953 nan 8.150 nan 0.000 0.460 381 W N 0.716 122.224 121.300 0.347 0.000 2.290 381 W HA -0.355 4.305 4.660 0.000 0.000 0.328 381 W C 2.238 178.852 176.519 0.158 0.000 1.272 381 W CA 3.177 60.725 57.345 0.339 0.000 1.262 381 W CB -0.836 28.750 29.460 0.209 0.000 1.151 381 W HN 0.570 nan 8.180 nan 0.000 0.473 382 Q N 0.680 120.720 119.800 0.402 0.000 2.082 382 Q HA -0.247 4.093 4.340 0.000 0.000 0.211 382 Q C 2.092 178.129 176.000 0.061 0.000 1.002 382 Q CA 3.630 59.576 55.803 0.237 0.000 0.868 382 Q CB -1.073 27.787 28.738 0.202 0.000 0.931 382 Q HN 0.219 nan 8.270 nan 0.000 0.414 383 V N 1.134 121.082 119.914 0.056 0.000 2.252 383 V HA -0.359 3.761 4.120 0.000 0.000 0.249 383 V C 2.101 178.165 176.094 -0.050 0.000 1.056 383 V CA 2.388 64.695 62.300 0.011 0.000 1.022 383 V CB -1.125 30.708 31.823 0.018 0.000 0.641 383 V HN 0.492 nan 8.190 nan 0.000 0.445 384 N N -0.028 118.609 118.700 -0.104 0.000 2.205 384 N HA -0.198 4.542 4.740 0.000 0.000 0.186 384 N C 1.318 176.685 175.510 -0.239 0.000 1.015 384 N CA 1.020 53.958 53.050 -0.187 0.000 0.862 384 N CB -0.085 38.238 38.487 -0.273 0.000 0.986 384 N HN 0.398 nan 8.380 nan 0.000 0.429 385 E N 0.236 120.272 120.200 -0.273 0.000 2.351 385 E HA 0.050 4.400 4.350 0.000 0.000 0.236 385 E C -0.000 176.565 176.600 -0.059 0.000 1.341 385 E CA -0.229 56.062 56.400 -0.182 0.000 1.579 385 E CB -0.276 29.347 29.700 -0.128 0.000 1.393 385 E HN 0.340 nan 8.360 nan 0.000 0.438 386 S N -3.647 112.019 115.700 -0.056 0.000 2.126 386 S HA -0.054 4.416 4.470 0.000 0.000 0.242 386 S C 1.350 175.934 174.600 -0.026 0.000 0.898 386 S CA 0.256 58.443 58.200 -0.021 0.000 1.395 386 S CB -0.194 63.007 63.200 0.002 0.000 0.966 386 S HN 0.237 nan 8.310 nan 0.000 0.435 387 T N 0.412 114.942 114.554 -0.040 0.000 3.571 387 T HA 0.518 4.868 4.350 0.000 0.000 0.217 387 T C -0.523 174.145 174.700 -0.053 0.000 0.925 387 T CA 0.262 62.338 62.100 -0.041 0.000 1.376 387 T CB 0.119 68.965 68.868 -0.038 0.000 1.375 387 T HN 0.276 nan 8.240 nan 0.000 0.404 388 E N 1.411 121.574 120.200 -0.063 0.000 2.291 388 E HA 0.296 4.646 4.350 0.000 0.000 0.276 388 E C -1.677 174.877 176.600 -0.078 0.000 0.896 388 E CA -0.533 55.828 56.400 -0.064 0.000 0.774 388 E CB 1.701 31.369 29.700 -0.055 0.000 1.227 388 E HN 0.446 nan 8.360 nan 0.000 0.413 389 N N 2.746 121.390 118.700 -0.094 0.000 3.027 389 N HA 0.027 4.767 4.740 0.000 0.000 0.309 389 N C 0.949 176.428 175.510 -0.051 0.000 1.222 389 N CA -0.014 52.968 53.050 -0.114 0.000 1.187 389 N CB -0.459 37.935 38.487 -0.155 0.000 1.458 389 N HN 0.503 nan 8.380 nan 0.000 0.535 390 I N -1.032 119.517 120.570 -0.034 0.000 3.555 390 I HA 0.264 4.434 4.170 0.000 0.000 0.304 390 I C 1.266 177.399 176.117 0.026 0.000 1.246 390 I CA -0.352 60.942 61.300 -0.010 0.000 1.220 390 I CB -1.057 36.929 38.000 -0.024 0.000 1.001 390 I HN 0.287 nan 8.210 nan 0.000 0.513 391 G N 1.684 110.524 108.800 0.067 0.000 2.574 391 G HA2 -0.405 3.555 3.960 0.000 0.000 0.295 391 G HA3 -0.405 3.555 3.960 0.000 0.000 0.295 391 G C 1.023 176.014 174.900 0.151 0.000 1.300 391 G CA 1.093 46.307 45.100 0.189 0.000 0.944 391 G HN 0.763 nan 8.290 nan 0.000 0.551 392 A N -0.391 122.547 122.820 0.196 0.000 1.944 392 A HA -0.315 4.005 4.320 0.000 0.000 0.222 392 A C 2.473 180.062 177.584 0.008 0.000 1.237 392 A CA 3.382 55.441 52.037 0.037 0.000 0.668 392 A CB -0.774 18.309 19.000 0.137 0.000 0.830 392 A HN 1.101 nan 8.150 nan 0.000 0.471 393 R N -1.527 118.993 120.500 0.032 0.000 2.153 393 R HA -0.267 4.073 4.340 0.000 0.000 0.252 393 R C 2.243 178.554 176.300 0.019 0.000 1.158 393 R CA 1.552 57.632 56.100 -0.034 0.000 0.975 393 R CB -0.562 29.683 30.300 -0.092 0.000 0.871 393 R HN 0.420 nan 8.270 nan 0.000 0.450 394 R N 1.716 122.193 120.500 -0.039 0.000 2.112 394 R HA -0.120 4.220 4.340 0.000 0.000 0.242 394 R C 2.170 178.430 176.300 -0.067 0.000 1.137 394 R CA 1.644 57.705 56.100 -0.065 0.000 0.944 394 R CB -1.061 29.179 30.300 -0.101 0.000 0.857 394 R HN 0.307 nan 8.270 nan 0.000 0.435 395 L N -0.315 120.806 121.223 -0.170 0.000 1.987 395 L HA -0.371 3.969 4.340 0.000 0.000 0.230 395 L C 2.510 179.336 176.870 -0.073 0.000 1.089 395 L CA 2.292 57.014 54.840 -0.196 0.000 0.802 395 L CB -1.062 40.804 42.059 -0.320 0.000 0.905 395 L HN 0.485 nan 8.230 nan 0.000 0.441 396 H N -0.630 118.372 119.070 -0.112 0.000 2.312 396 H HA -0.246 4.310 4.556 0.000 0.000 0.285 396 H C 2.134 177.438 175.328 -0.040 0.000 1.120 396 H CA 1.988 58.002 56.048 -0.056 0.000 1.179 396 H CB -0.929 28.814 29.762 -0.032 0.000 1.349 396 H HN 0.514 nan 8.280 nan 0.000 0.473 397 T N 1.365 115.983 114.554 0.105 0.000 2.542 397 T HA -0.141 4.209 4.350 0.000 0.000 0.257 397 T C 2.398 177.105 174.700 0.012 0.000 1.111 397 T CA 1.785 63.914 62.100 0.048 0.000 1.203 397 T CB -0.904 67.980 68.868 0.026 0.000 0.866 397 T HN 0.156 nan 8.240 nan 0.000 0.399 398 V N 2.595 122.504 119.914 -0.008 0.000 2.277 398 V HA -0.331 3.789 4.120 0.000 0.000 0.255 398 V C 2.380 178.451 176.094 -0.039 0.000 1.059 398 V CA 2.533 64.820 62.300 -0.021 0.000 1.096 398 V CB -1.483 30.316 31.823 -0.041 0.000 0.741 398 V HN 0.479 nan 8.190 nan 0.000 0.476 399 L N -0.125 121.049 121.223 -0.082 0.000 1.956 399 L HA -0.269 4.071 4.340 0.000 0.000 0.216 399 L C 2.644 179.433 176.870 -0.135 0.000 1.073 399 L CA 2.724 57.481 54.840 -0.137 0.000 0.762 399 L CB -0.587 41.342 42.059 -0.217 0.000 0.889 399 L HN 0.471 nan 8.230 nan 0.000 0.433 400 E N -0.086 120.076 120.200 -0.065 0.000 2.147 400 E HA -0.333 4.017 4.350 0.000 0.000 0.199 400 E C 2.257 178.871 176.600 0.024 0.000 1.005 400 E CA 1.970 58.389 56.400 0.031 0.000 0.810 400 E CB -0.185 29.584 29.700 0.115 0.000 0.736 400 E HN 0.442 nan 8.360 nan 0.000 0.460 401 R N -0.589 119.912 120.500 0.002 0.000 2.093 401 R HA -0.013 4.327 4.340 0.000 0.000 0.224 401 R C 2.311 178.582 176.300 -0.049 0.000 1.101 401 R CA 1.028 57.127 56.100 -0.002 0.000 0.979 401 R CB -0.466 29.839 30.300 0.008 0.000 0.877 401 R HN 0.335 nan 8.270 nan 0.000 0.441 402 L N 0.142 121.325 121.223 -0.068 0.000 2.127 402 L HA -0.049 4.291 4.340 0.000 0.000 0.211 402 L C 0.899 177.663 176.870 -0.178 0.000 1.089 402 L CA 1.709 56.477 54.840 -0.120 0.000 0.757 402 L CB -0.139 41.901 42.059 -0.031 0.000 0.899 402 L HN 0.199 nan 8.230 nan 0.000 0.434 403 M N -0.816 118.723 119.600 -0.101 0.000 2.626 403 M HA 0.137 4.617 4.480 0.000 0.000 0.262 403 M C 1.333 177.685 176.300 0.086 0.000 1.256 403 M CA 0.109 55.398 55.300 -0.019 0.000 0.981 403 M CB -0.754 31.729 32.600 -0.195 0.000 1.492 403 M HN 0.380 nan 8.290 nan 0.000 0.474 404 E N 1.843 122.051 120.200 0.013 0.000 2.002 404 E HA -0.238 4.112 4.350 0.000 0.000 0.205 404 E C 1.274 177.943 176.600 0.115 0.000 1.020 404 E CA 2.171 58.604 56.400 0.056 0.000 0.856 404 E CB 0.278 29.980 29.700 0.003 0.000 0.788 404 E HN 0.487 nan 8.360 nan 0.000 0.477 405 E N 0.689 120.947 120.200 0.095 0.000 2.026 405 E HA -0.240 4.110 4.350 0.000 0.000 0.206 405 E C 2.138 178.851 176.600 0.189 0.000 1.028 405 E CA 1.912 58.413 56.400 0.169 0.000 0.845 405 E CB -0.447 29.346 29.700 0.155 0.000 0.772 405 E HN 0.341 nan 8.360 nan 0.000 0.462 406 I N 0.524 121.190 120.570 0.160 0.000 2.121 406 I HA -0.397 3.773 4.170 0.000 0.000 0.243 406 I C 2.486 178.693 176.117 0.149 0.000 1.047 406 I CA 1.511 62.894 61.300 0.138 0.000 1.308 406 I CB -0.510 37.571 38.000 0.136 0.000 1.015 406 I HN 0.068 nan 8.210 nan 0.000 0.410 407 S N -1.008 114.818 115.700 0.209 0.000 2.399 407 S HA -0.214 4.256 4.470 0.000 0.000 0.231 407 S C 1.819 176.520 174.600 0.168 0.000 1.022 407 S CA 1.291 59.604 58.200 0.188 0.000 0.983 407 S CB -0.240 63.108 63.200 0.246 0.000 0.803 407 S HN 0.474 nan 8.310 nan 0.000 0.480 408 Y N 2.003 122.337 120.300 0.056 0.000 2.186 408 Y HA 0.188 4.738 4.550 0.000 0.000 0.286 408 Y C 0.350 176.267 175.900 0.029 0.000 1.109 408 Y CA 0.704 58.826 58.100 0.036 0.000 1.099 408 Y CB -0.328 38.154 38.460 0.037 0.000 1.030 408 Y HN 0.079 nan 8.280 nan 0.000 0.495 409 D N 1.447 121.828 120.400 -0.030 0.000 2.489 409 D HA 0.230 4.870 4.640 0.000 0.000 0.237 409 D C 0.371 176.628 176.300 -0.072 0.000 1.212 409 D CA 0.708 54.632 54.000 -0.127 0.000 1.058 409 D CB 0.807 41.617 40.800 0.017 0.000 1.098 409 D HN 0.511 nan 8.370 nan 0.000 0.509 410 A N 1.235 123.983 122.820 -0.119 0.000 2.007 410 A HA -0.015 4.305 4.320 0.000 0.000 0.200 410 A C 2.064 179.601 177.584 -0.079 0.000 2.019 410 A CA 0.485 52.480 52.037 -0.070 0.000 1.002 410 A CB -0.423 18.543 19.000 -0.057 0.000 1.213 410 A HN 0.359 nan 8.150 nan 0.000 0.635 411 S N 2.087 117.730 115.700 -0.096 0.000 2.414 411 S HA -0.333 4.137 4.470 0.000 0.000 0.241 411 S C 1.307 175.866 174.600 -0.069 0.000 1.079 411 S CA 2.087 60.239 58.200 -0.080 0.000 1.087 411 S CB -1.110 62.035 63.200 -0.091 0.000 0.927 411 S HN 0.681 nan 8.310 nan 0.000 0.456 412 D N 1.643 121.995 120.400 -0.080 0.000 2.149 412 D HA -0.010 4.630 4.640 0.000 0.000 0.201 412 D C 1.976 178.250 176.300 -0.044 0.000 0.972 412 D CA 0.734 54.699 54.000 -0.059 0.000 0.835 412 D CB -0.264 40.498 40.800 -0.063 0.000 0.966 412 D HN 0.306 nan 8.370 nan 0.000 0.476 413 L N 1.399 122.595 121.223 -0.045 0.000 2.083 413 L HA -0.082 4.258 4.340 0.000 0.000 0.209 413 L C 1.259 178.109 176.870 -0.035 0.000 1.083 413 L CA 0.705 55.524 54.840 -0.035 0.000 0.752 413 L CB -1.429 40.609 42.059 -0.034 0.000 0.899 413 L HN -0.001 nan 8.230 nan 0.000 0.433 414 S N 0.297 115.974 115.700 -0.038 0.000 4.684 414 S HA -0.105 4.365 4.470 0.000 0.000 0.564 414 S C 1.456 176.038 174.600 -0.030 0.000 0.942 414 S CA 0.999 59.178 58.200 -0.035 0.000 1.089 414 S CB -0.433 62.747 63.200 -0.034 0.000 1.736 414 S HN 0.863 nan 8.310 nan 0.000 0.387 415 G N 3.559 112.341 108.800 -0.031 0.000 2.284 415 G HA2 -0.266 3.694 3.960 0.000 0.000 0.247 415 G HA3 -0.266 3.694 3.960 0.000 0.000 0.247 415 G C 0.216 175.097 174.900 -0.030 0.000 1.012 415 G CA 0.512 45.595 45.100 -0.028 0.000 0.618 415 G HN 0.871 nan 8.290 nan 0.000 0.521 416 Q N 0.501 120.282 119.800 -0.033 0.000 2.722 416 Q HA 0.325 4.665 4.340 0.000 0.000 0.214 416 Q C -0.026 175.947 176.000 -0.045 0.000 1.109 416 Q CA 0.382 56.164 55.803 -0.035 0.000 1.066 416 Q CB 0.301 29.019 28.738 -0.035 0.000 1.290 416 Q HN 0.565 nan 8.270 nan 0.000 0.620 417 N N 0.442 119.112 118.700 -0.051 0.000 2.397 417 N HA 0.351 5.091 4.740 0.000 0.000 0.291 417 N C -1.323 174.135 175.510 -0.086 0.000 1.065 417 N CA -0.337 52.673 53.050 -0.067 0.000 0.884 417 N CB 1.026 39.479 38.487 -0.056 0.000 1.551 417 N HN 0.404 nan 8.380 nan 0.000 0.487 418 I N 0.193 120.688 120.570 -0.124 0.000 2.686 418 I HA 0.525 4.695 4.170 0.000 0.000 0.295 418 I C -0.684 175.294 176.117 -0.231 0.000 1.114 418 I CA -0.662 60.532 61.300 -0.176 0.000 1.038 418 I CB 1.137 39.010 38.000 -0.212 0.000 1.238 418 I HN 0.383 nan 8.210 nan 0.000 0.420 419 T N 3.346 117.756 114.554 -0.238 0.000 2.786 419 T HA 0.577 4.927 4.350 0.000 0.000 0.283 419 T C 0.109 174.630 174.700 -0.298 0.000 0.992 419 T CA -0.625 61.335 62.100 -0.234 0.000 0.954 419 T CB 1.554 70.346 68.868 -0.127 0.000 0.934 419 T HN 0.454 nan 8.240 nan 0.000 0.440 420 I N 5.111 125.479 120.570 -0.336 0.000 2.268 420 I HA 0.119 4.289 4.170 0.000 0.000 0.298 420 I C 0.972 177.125 176.117 0.061 0.000 1.185 420 I CA -0.392 60.785 61.300 -0.206 0.000 1.548 420 I CB -1.437 36.475 38.000 -0.147 0.000 1.492 420 I HN 0.815 nan 8.210 nan 0.000 0.711 421 D N 3.727 124.170 120.400 0.073 0.000 2.383 421 D HA 0.220 4.860 4.640 0.000 0.000 0.248 421 D C 1.055 177.456 176.300 0.169 0.000 1.170 421 D CA -0.305 53.760 54.000 0.109 0.000 0.977 421 D CB 1.947 42.787 40.800 0.067 0.000 1.120 421 D HN 0.256 nan 8.370 nan 0.000 0.481 422 A N 1.394 124.286 122.820 0.121 0.000 1.903 422 A HA -0.284 4.037 4.320 0.000 0.000 0.219 422 A C 1.682 179.332 177.584 0.111 0.000 1.191 422 A CA 2.267 54.369 52.037 0.109 0.000 0.638 422 A CB -0.911 18.131 19.000 0.071 0.000 0.823 422 A HN 0.697 nan 8.150 nan 0.000 0.451 423 D N -2.546 117.913 120.400 0.099 0.000 2.354 423 D HA -0.107 4.533 4.640 0.000 0.000 0.216 423 D C 1.380 177.742 176.300 0.104 0.000 0.970 423 D CA 1.014 55.060 54.000 0.078 0.000 0.905 423 D CB -0.217 40.622 40.800 0.066 0.000 0.903 423 D HN 0.724 nan 8.370 nan 0.000 0.508 424 Y N 0.443 120.767 120.300 0.041 0.000 2.159 424 Y HA -0.170 4.380 4.550 0.000 0.000 0.285 424 Y C 2.287 178.269 175.900 0.137 0.000 1.106 424 Y CA 1.040 59.191 58.100 0.086 0.000 1.095 424 Y CB -0.306 38.245 38.460 0.152 0.000 1.015 424 Y HN -0.112 nan 8.280 nan 0.000 0.491 425 V N 0.163 120.232 119.914 0.259 0.000 2.222 425 V HA -0.423 3.697 4.120 0.000 0.000 0.252 425 V C 2.290 178.411 176.094 0.046 0.000 1.060 425 V CA 2.615 65.021 62.300 0.177 0.000 1.027 425 V CB -2.074 29.846 31.823 0.163 0.000 0.644 425 V HN 0.604 nan 8.190 nan 0.000 0.448 426 S N 0.164 115.880 115.700 0.028 0.000 2.413 426 S HA -0.352 4.118 4.470 0.000 0.000 0.237 426 S C 1.943 176.488 174.600 -0.093 0.000 1.044 426 S CA 2.081 60.273 58.200 -0.013 0.000 1.024 426 S CB -0.661 62.540 63.200 0.002 0.000 0.829 426 S HN 0.658 nan 8.310 nan 0.000 0.475 427 K N 1.261 121.528 120.400 -0.221 0.000 2.001 427 K HA -0.130 4.190 4.320 0.000 0.000 0.208 427 K C 2.130 178.482 176.600 -0.413 0.000 1.048 427 K CA 1.735 57.791 56.287 -0.384 0.000 0.932 427 K CB -0.466 31.655 32.500 -0.631 0.000 0.715 427 K HN 0.679 nan 8.250 nan 0.000 0.437 428 H N 0.514 119.470 119.070 -0.191 0.000 2.329 428 H HA 0.007 4.564 4.556 0.000 0.000 0.306 428 H C 2.382 177.662 175.328 -0.079 0.000 1.062 428 H CA 1.083 57.040 56.048 -0.151 0.000 1.364 428 H CB -0.180 29.455 29.762 -0.211 0.000 1.409 428 H HN 0.099 nan 8.280 nan 0.000 0.519 429 L N 0.732 121.998 121.223 0.072 0.000 2.007 429 L HA -0.119 4.221 4.340 0.000 0.000 0.205 429 L C 2.225 179.111 176.870 0.027 0.000 1.073 429 L CA 0.953 55.821 54.840 0.048 0.000 0.744 429 L CB -0.635 41.457 42.059 0.054 0.000 0.898 429 L HN 0.061 nan 8.230 nan 0.000 0.435 430 D N 0.738 121.146 120.400 0.014 0.000 2.242 430 D HA -0.284 4.356 4.640 0.000 0.000 0.190 430 D C 2.137 178.442 176.300 0.008 0.000 1.012 430 D CA 1.998 56.005 54.000 0.011 0.000 0.875 430 D CB -0.096 40.701 40.800 -0.005 0.000 0.922 430 D HN 0.361 nan 8.370 nan 0.000 0.448 431 A N 0.030 122.847 122.820 -0.005 0.000 1.859 431 A HA -0.217 4.103 4.320 0.000 0.000 0.217 431 A C 2.233 179.824 177.584 0.011 0.000 1.198 431 A CA 1.621 53.656 52.037 -0.003 0.000 0.629 431 A CB -0.836 18.156 19.000 -0.013 0.000 0.830 431 A HN 0.200 nan 8.150 nan 0.000 0.446 432 L N -0.191 121.044 121.223 0.019 0.000 1.937 432 L HA -0.157 4.183 4.340 0.000 0.000 0.213 432 L C 2.782 179.672 176.870 0.034 0.000 1.077 432 L CA 2.149 57.007 54.840 0.028 0.000 0.758 432 L CB -1.271 40.809 42.059 0.035 0.000 0.888 432 L HN 0.490 nan 8.230 nan 0.000 0.433 433 V N -1.516 118.422 119.914 0.039 0.000 2.409 433 V HA -0.389 3.731 4.120 0.000 0.000 0.261 433 V C 2.427 178.546 176.094 0.042 0.000 1.099 433 V CA 1.930 64.257 62.300 0.046 0.000 1.100 433 V CB -1.794 30.062 31.823 0.056 0.000 0.677 433 V HN 0.429 nan 8.190 nan 0.000 0.460 434 A N 1.654 124.495 122.820 0.034 0.000 1.842 434 A HA -0.219 4.101 4.320 0.000 0.000 0.217 434 A C 1.506 179.108 177.584 0.031 0.000 1.206 434 A CA 1.920 53.975 52.037 0.030 0.000 0.630 434 A CB -0.893 18.120 19.000 0.021 0.000 0.839 434 A HN 0.918 nan 8.150 nan 0.000 0.447 435 D N -1.020 119.397 120.400 0.029 0.000 2.264 435 D HA 0.234 4.874 4.640 0.000 0.000 0.249 435 D C 0.242 176.567 176.300 0.042 0.000 1.070 435 D CA -0.172 53.847 54.000 0.032 0.000 0.912 435 D CB 1.133 41.949 40.800 0.027 0.000 1.193 435 D HN 0.251 nan 8.370 nan 0.000 0.427 436 E N 2.044 122.271 120.200 0.045 0.000 2.993 436 E HA -0.038 4.312 4.350 0.000 0.000 0.408 436 E C 0.771 177.424 176.600 0.087 0.000 0.684 436 E CA 0.668 57.099 56.400 0.053 0.000 2.506 436 E CB -0.361 29.365 29.700 0.044 0.000 1.463 436 E HN 0.628 nan 8.360 nan 0.000 0.530 437 D N -0.997 119.472 120.400 0.116 0.000 3.088 437 D HA -0.301 4.339 4.640 0.000 0.000 0.553 437 D C 1.640 178.146 176.300 0.343 0.000 0.552 437 D CA 2.349 56.488 54.000 0.232 0.000 1.445 437 D CB -0.776 40.127 40.800 0.172 0.000 0.247 437 D HN 0.067 nan 8.370 nan 0.000 0.213 438 L N 0.305 121.664 121.223 0.225 0.000 2.040 438 L HA -0.313 4.027 4.340 0.000 0.000 0.228 438 L C 2.688 179.683 176.870 0.209 0.000 1.092 438 L CA 2.889 57.844 54.840 0.191 0.000 0.805 438 L CB -2.147 39.955 42.059 0.072 0.000 0.905 438 L HN 0.433 nan 8.230 nan 0.000 0.443 439 S N 0.466 116.241 115.700 0.125 0.000 2.368 439 S HA -0.281 4.189 4.470 0.000 0.000 0.226 439 S C 1.790 176.430 174.600 0.067 0.000 1.044 439 S CA 1.660 59.907 58.200 0.080 0.000 1.062 439 S CB -0.800 62.431 63.200 0.052 0.000 0.931 439 S HN 0.498 nan 8.310 nan 0.000 0.440 440 R N 0.015 120.548 120.500 0.054 0.000 2.293 440 R HA 0.073 4.413 4.340 0.000 0.000 0.219 440 R C 1.502 177.702 176.300 -0.167 0.000 1.091 440 R CA 1.222 57.283 56.100 -0.065 0.000 1.004 440 R CB -0.453 29.782 30.300 -0.109 0.000 0.865 440 R HN 0.469 nan 8.270 nan 0.000 0.469 441 F N 0.539 120.486 119.950 -0.005 0.000 2.399 441 F HA 0.157 4.684 4.527 0.000 0.000 0.282 441 F C 1.741 177.538 175.800 -0.004 0.000 1.027 441 F CA 0.240 58.237 58.000 -0.005 0.000 1.333 441 F CB 0.284 39.282 39.000 -0.004 0.000 1.132 441 F HN -0.127 nan 8.300 nan 0.000 0.590 442 I N -0.603 120.089 120.570 0.203 0.000 3.531 442 I HA 0.475 4.645 4.170 0.000 0.000 0.341 442 I C -1.056 175.100 176.117 0.066 0.000 1.550 442 I CA 0.215 61.581 61.300 0.111 0.000 1.087 442 I CB -0.613 37.442 38.000 0.090 0.000 1.408 442 I HN 0.000 nan 8.210 nan 0.000 0.484 443 L N 0.000 121.252 121.223 0.049 0.000 2.949 443 L HA 0.000 4.340 4.340 0.000 0.000 0.249 443 L CA 0.000 54.855 54.840 0.026 0.000 0.813 443 L CB 0.000 42.077 42.059 0.030 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502