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 2f82_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKNVGILAMD IYFPPTCVQQ EALEAHDGAS KGKYTIGLGQ DCLAFCTELE DATA SEQUENCE DVISMSFNAV TSLLEKYKID PKQIGRLEVG SETVIDKSKS IKTFLMQLFE DATA SEQUENCE KCGNTDVEGV DSTNACYGGT AALLNCVNWV ESNSWDGRYG LVICTDSAVY DATA SEQUENCE AEGPARPTGG AAAIAMLIGP DAPIVFESKL RGSHMAHVYD FYKPNLASEY DATA SEQUENCE PVVDGKLSQT CYLMALDSCY KHLCNKFEKL EGKEFSINDA DYFVFHSPYN DATA SEQUENCE KLVQKSFARL LYNDFLRNAS SIDEAAKEKF TPYSSLSLDE SYQSRDLEKV DATA SEQUENCE SQQLAKTYYD AKVQPTTLVP KQVGNMYTAS LYAAFASLVH NKHSDLAGKR DATA SEQUENCE VVMFSYGSGS TATMFSLRLC ENQSPFSLSN IASVMDVGGK LKARHEYAPE DATA SEQUENCE KFVETMKLME HRYGAKEFVT SKEGILDLLA PGTYYLKEVD SLYRRFYGKK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.505 177.584 -0.132 0.000 1.274 2 A CA 0.000 51.941 52.037 -0.159 0.000 0.836 2 A CB 0.000 18.686 19.000 -0.523 0.000 0.831 3 K N 1.950 122.307 120.400 -0.071 0.000 2.208 3 K HA 0.593 4.868 4.320 -0.075 0.000 0.247 3 K C -0.268 176.312 176.600 -0.034 0.000 0.953 3 K CA -0.954 55.309 56.287 -0.041 0.000 0.837 3 K CB 0.803 33.301 32.500 -0.004 0.000 1.131 3 K HN 0.594 nan 8.250 nan 0.000 0.431 4 N N -0.283 118.409 118.700 -0.013 0.000 2.725 4 N HA -0.143 4.552 4.740 -0.075 0.000 0.251 4 N C -0.625 174.890 175.510 0.009 0.000 1.031 4 N CA 0.426 53.487 53.050 0.018 0.000 0.720 4 N CB -1.454 37.055 38.487 0.037 0.000 0.930 4 N HN 0.402 nan 8.380 nan 0.000 0.543 5 V N -0.571 119.323 119.914 -0.034 0.000 2.637 5 V HA 0.640 4.715 4.120 -0.075 0.000 0.296 5 V C 1.478 177.612 176.094 0.066 0.000 1.046 5 V CA 0.945 63.199 62.300 -0.077 0.000 1.066 5 V CB 1.290 32.981 31.823 -0.219 0.000 0.968 5 V HN 0.646 nan 8.190 nan 0.000 0.483 6 G N 3.920 112.768 108.800 0.080 0.000 2.474 6 G HA2 0.364 4.279 3.960 -0.075 0.000 0.234 6 G HA3 0.364 4.279 3.960 -0.075 0.000 0.234 6 G C -1.199 173.790 174.900 0.149 0.000 1.204 6 G CA -0.953 44.317 45.100 0.283 0.000 0.939 6 G HN 0.522 nan 8.290 nan 0.000 0.491 7 I N 2.159 122.839 120.570 0.184 0.000 2.352 7 I HA 0.269 4.394 4.170 -0.075 0.000 0.290 7 I C 1.131 177.228 176.117 -0.032 0.000 1.036 7 I CA -0.198 61.150 61.300 0.080 0.000 1.336 7 I CB 1.268 39.369 38.000 0.168 0.000 1.407 7 I HN 0.323 nan 8.210 nan 0.000 0.497 8 L N 6.169 127.260 121.223 -0.221 0.000 2.249 8 L HA 0.346 4.641 4.340 -0.075 0.000 0.207 8 L C 0.834 177.460 176.870 -0.406 0.000 1.090 8 L CA 0.333 54.895 54.840 -0.463 0.000 0.802 8 L CB -0.002 41.431 42.059 -1.043 0.000 0.947 8 L HN 0.748 nan 8.230 nan 0.000 0.453 9 A N -0.226 122.337 122.820 -0.428 0.000 2.594 9 A HA 0.757 5.032 4.320 -0.075 0.000 0.296 9 A C -1.195 176.170 177.584 -0.365 0.000 1.061 9 A CA -0.456 51.201 52.037 -0.634 0.000 0.689 9 A CB 1.600 19.791 19.000 -1.349 0.000 1.280 9 A HN -0.005 nan 8.150 nan 0.000 0.406 10 M N 1.335 120.837 119.600 -0.164 0.000 2.484 10 M HA 0.506 4.941 4.480 -0.075 0.000 0.289 10 M C -1.680 174.745 176.300 0.207 0.000 1.206 10 M CA -0.534 54.792 55.300 0.044 0.000 0.892 10 M CB 2.687 35.357 32.600 0.117 0.000 1.712 10 M HN 0.801 nan 8.290 nan 0.000 0.462 11 D N 1.331 121.839 120.400 0.180 0.000 2.559 11 D HA 0.742 5.337 4.640 -0.075 0.000 0.250 11 D C -1.844 174.548 176.300 0.154 0.000 1.135 11 D CA -0.339 53.778 54.000 0.194 0.000 0.955 11 D CB 2.900 43.832 40.800 0.220 0.000 1.442 11 D HN 0.660 nan 8.370 nan 0.000 0.471 12 I N 1.522 122.178 120.570 0.144 0.000 2.656 12 I HA 0.464 4.589 4.170 -0.075 0.000 0.292 12 I C -2.110 174.090 176.117 0.138 0.000 1.144 12 I CA -0.785 60.608 61.300 0.154 0.000 1.038 12 I CB 1.863 39.962 38.000 0.164 0.000 1.244 12 I HN 0.336 nan 8.210 nan 0.000 0.420 13 Y N 8.068 128.387 120.300 0.032 0.000 2.391 13 Y HA 0.685 5.190 4.550 -0.075 0.000 0.341 13 Y C -1.615 174.296 175.900 0.019 0.000 0.965 13 Y CA -0.925 57.130 58.100 -0.074 0.000 1.067 13 Y CB 1.507 39.946 38.460 -0.035 0.000 1.199 13 Y HN 0.454 nan 8.280 nan 0.000 0.450 14 F N 4.582 124.024 119.950 -0.848 0.000 2.588 14 F HA 0.871 5.352 4.527 -0.077 0.000 0.314 14 F C -3.115 172.148 175.800 -0.896 0.000 1.069 14 F CA -3.497 54.129 58.000 -0.624 0.000 0.931 14 F CB 0.903 39.728 39.000 -0.291 0.000 1.260 14 F HN 0.219 nan 8.300 nan 0.000 0.465 15 P HA 0.151 nan 4.420 nan 0.000 0.268 15 P C -2.079 175.156 177.300 -0.107 0.000 1.205 15 P CA -1.183 61.842 63.100 -0.125 0.000 0.771 15 P CB 0.408 32.091 31.700 -0.027 0.000 0.858 16 P HA -0.075 nan 4.420 nan 0.000 0.223 16 P C 0.125 177.371 177.300 -0.090 0.000 1.151 16 P CA 1.076 64.147 63.100 -0.049 0.000 0.787 16 P CB -0.339 31.384 31.700 0.039 0.000 0.788 17 T N -0.131 114.269 114.554 -0.257 0.000 2.814 17 T HA 0.410 4.715 4.350 -0.075 0.000 0.297 17 T C 0.530 174.679 174.700 -0.918 0.000 0.956 17 T CA -0.667 61.083 62.100 -0.583 0.000 1.123 17 T CB -0.265 68.053 68.868 -0.916 0.000 0.902 17 T HN 0.291 nan 8.240 nan 0.000 0.528 18 C N 0.952 119.962 119.300 -0.484 0.000 3.291 18 C HA 0.912 5.327 4.460 -0.075 0.000 0.316 18 C C -0.478 174.611 174.990 0.164 0.000 1.391 18 C CA -1.011 57.900 59.018 -0.179 0.000 1.394 18 C CB 1.225 28.895 27.740 -0.116 0.000 1.744 18 C HN 0.917 nan 8.230 nan 0.000 0.461 19 V N 1.940 121.897 119.914 0.071 0.000 2.638 19 V HA 0.462 4.537 4.120 -0.075 0.000 0.306 19 V C -0.851 175.183 176.094 -0.099 0.000 1.052 19 V CA 0.073 62.341 62.300 -0.053 0.000 0.885 19 V CB 1.995 33.558 31.823 -0.433 0.000 0.999 19 V HN 0.983 nan 8.190 nan 0.000 0.424 20 Q N 4.320 124.101 119.800 -0.031 0.000 2.313 20 Q HA 0.218 4.513 4.340 -0.075 0.000 0.266 20 Q C 0.652 176.645 176.000 -0.011 0.000 0.989 20 Q CA -0.163 55.630 55.803 -0.018 0.000 0.890 20 Q CB 1.549 30.295 28.738 0.013 0.000 1.200 20 Q HN 0.711 nan 8.270 nan 0.000 0.396 21 Q N 2.003 121.807 119.800 0.005 0.000 2.084 21 Q HA -0.201 4.094 4.340 -0.075 0.000 0.202 21 Q C 1.559 177.641 176.000 0.137 0.000 0.978 21 Q CA 1.306 57.158 55.803 0.083 0.000 0.844 21 Q CB 0.104 28.897 28.738 0.092 0.000 0.898 21 Q HN 0.705 nan 8.270 nan 0.000 0.426 22 E N 0.313 120.555 120.200 0.070 0.000 2.070 22 E HA -0.217 4.088 4.350 -0.075 0.000 0.197 22 E C 1.850 178.480 176.600 0.051 0.000 1.004 22 E CA 1.366 57.792 56.400 0.043 0.000 0.805 22 E CB -0.022 29.692 29.700 0.024 0.000 0.744 22 E HN 0.345 nan 8.360 nan 0.000 0.451 23 A N 0.473 123.330 122.820 0.061 0.000 1.898 23 A HA -0.157 4.118 4.320 -0.075 0.000 0.216 23 A C 2.107 179.765 177.584 0.125 0.000 1.181 23 A CA 1.189 53.273 52.037 0.079 0.000 0.620 23 A CB -0.626 18.417 19.000 0.070 0.000 0.819 23 A HN 0.355 nan 8.150 nan 0.000 0.442 24 L N 0.261 121.562 121.223 0.131 0.000 2.046 24 L HA -0.177 4.118 4.340 -0.075 0.000 0.208 24 L C 2.212 179.271 176.870 0.315 0.000 1.077 24 L CA 2.364 57.332 54.840 0.212 0.000 0.747 24 L CB -0.767 41.389 42.059 0.163 0.000 0.896 24 L HN 0.540 nan 8.230 nan 0.000 0.432 25 E N -0.630 119.687 120.200 0.194 0.000 2.065 25 E HA -0.309 3.996 4.350 -0.075 0.000 0.201 25 E C 2.145 178.725 176.600 -0.034 0.000 1.016 25 E CA 1.521 57.821 56.400 -0.166 0.000 0.818 25 E CB -0.381 29.141 29.700 -0.297 0.000 0.749 25 E HN 0.659 nan 8.360 nan 0.000 0.453 26 A N 1.278 124.115 122.820 0.029 0.000 1.877 26 A HA -0.243 4.032 4.320 -0.075 0.000 0.216 26 A C 2.104 179.736 177.584 0.080 0.000 1.186 26 A CA 1.743 53.801 52.037 0.035 0.000 0.620 26 A CB -0.869 18.154 19.000 0.040 0.000 0.822 26 A HN 0.408 nan 8.150 nan 0.000 0.443 27 H N 0.621 119.722 119.070 0.051 0.000 2.353 27 H HA -0.121 4.390 4.556 -0.075 0.000 0.298 27 H C -0.163 175.207 175.328 0.070 0.000 1.103 27 H CA 1.680 57.770 56.048 0.070 0.000 1.293 27 H CB -0.271 29.557 29.762 0.109 0.000 1.372 27 H HN 0.368 nan 8.280 nan 0.000 0.501 28 D N -1.154 119.400 120.400 0.256 0.000 2.414 28 D HA 0.131 4.726 4.640 -0.075 0.000 0.251 28 D C 1.104 177.424 176.300 0.034 0.000 1.252 28 D CA 0.428 54.533 54.000 0.175 0.000 0.999 28 D CB 0.227 41.195 40.800 0.280 0.000 1.093 28 D HN 0.396 nan 8.370 nan 0.000 0.515 29 G N -0.920 107.891 108.800 0.017 0.000 3.424 29 G HA2 0.381 4.296 3.960 -0.075 0.000 0.263 29 G HA3 0.381 4.296 3.960 -0.075 0.000 0.263 29 G C 0.151 175.026 174.900 -0.042 0.000 1.310 29 G CA -0.079 45.009 45.100 -0.020 0.000 1.089 29 G HN 0.468 nan 8.290 nan 0.000 0.534 30 A N 0.759 123.532 122.820 -0.079 0.000 2.309 30 A HA 0.660 4.935 4.320 -0.075 0.000 0.298 30 A C 0.809 178.293 177.584 -0.166 0.000 1.165 30 A CA -0.334 51.607 52.037 -0.161 0.000 0.821 30 A CB 0.607 19.390 19.000 -0.362 0.000 1.102 30 A HN 0.647 nan 8.150 nan 0.000 0.500 31 S N 2.254 117.871 115.700 -0.138 0.000 2.560 31 S HA 0.197 4.622 4.470 -0.075 0.000 0.284 31 S C 0.199 174.717 174.600 -0.137 0.000 1.327 31 S CA -0.518 57.617 58.200 -0.109 0.000 1.055 31 S CB 0.414 63.567 63.200 -0.080 0.000 0.868 31 S HN 0.753 nan 8.310 nan 0.000 0.506 32 K N 1.024 121.364 120.400 -0.101 0.000 2.511 32 K HA 0.236 4.511 4.320 -0.075 0.000 0.280 32 K C 1.394 177.939 176.600 -0.093 0.000 1.008 32 K CA 1.056 57.286 56.287 -0.095 0.000 1.050 32 K CB -0.506 31.958 32.500 -0.059 0.000 0.889 32 K HN 1.158 nan 8.250 nan 0.000 0.484 33 G N 3.304 112.046 108.800 -0.097 0.000 2.179 33 G HA2 -0.319 3.596 3.960 -0.075 0.000 0.260 33 G HA3 -0.319 3.596 3.960 -0.075 0.000 0.260 33 G C 0.855 175.715 174.900 -0.068 0.000 0.977 33 G CA 0.558 45.620 45.100 -0.063 0.000 0.641 33 G HN 0.775 nan 8.290 nan 0.000 0.533 34 K N -0.498 119.814 120.400 -0.147 0.000 2.113 34 K HA -0.108 4.167 4.320 -0.075 0.000 0.208 34 K C 1.864 178.491 176.600 0.046 0.000 1.047 34 K CA 1.946 58.155 56.287 -0.129 0.000 0.928 34 K CB -0.192 32.135 32.500 -0.288 0.000 0.716 34 K HN 0.696 nan 8.250 nan 0.000 0.446 35 Y N -0.876 119.409 120.300 -0.024 0.000 2.353 35 Y HA -0.069 4.435 4.550 -0.076 0.000 0.294 35 Y C 2.672 178.557 175.900 -0.025 0.000 1.135 35 Y CA 0.612 58.694 58.100 -0.030 0.000 1.176 35 Y CB 0.018 38.462 38.460 -0.026 0.000 1.124 35 Y HN 0.185 nan 8.280 nan 0.000 0.537 36 T N -1.470 113.157 114.554 0.122 0.000 2.951 36 T HA -0.035 4.270 4.350 -0.075 0.000 0.268 36 T C 1.427 176.149 174.700 0.037 0.000 1.073 36 T CA 0.894 63.032 62.100 0.064 0.000 1.134 36 T CB -0.101 68.788 68.868 0.034 0.000 0.884 36 T HN 0.084 nan 8.240 nan 0.000 0.479 37 I N 1.149 121.736 120.570 0.027 0.000 3.136 37 I HA 0.331 4.456 4.170 -0.075 0.000 0.262 37 I C 2.881 179.008 176.117 0.016 0.000 1.132 37 I CA 0.931 62.236 61.300 0.009 0.000 1.450 37 I CB -1.654 36.340 38.000 -0.011 0.000 1.315 37 I HN 0.376 nan 8.210 nan 0.000 0.460 38 G N 1.372 110.186 108.800 0.023 0.000 2.422 38 G HA2 -0.129 3.786 3.960 -0.075 0.000 0.218 38 G HA3 -0.129 3.786 3.960 -0.075 0.000 0.218 38 G C 1.708 176.635 174.900 0.045 0.000 1.146 38 G CA 0.545 45.660 45.100 0.025 0.000 0.769 38 G HN 0.272 nan 8.290 nan 0.000 0.547 39 L N -0.471 120.793 121.223 0.068 0.000 2.463 39 L HA 0.269 4.564 4.340 -0.075 0.000 0.219 39 L C 2.070 179.013 176.870 0.123 0.000 1.088 39 L CA 0.491 55.382 54.840 0.085 0.000 0.849 39 L CB 0.069 42.136 42.059 0.015 0.000 1.012 39 L HN 0.373 nan 8.230 nan 0.000 0.468 40 G N 0.415 109.258 108.800 0.071 0.000 2.160 40 G HA2 -0.224 3.691 3.960 -0.075 0.000 0.251 40 G HA3 -0.224 3.691 3.960 -0.075 0.000 0.251 40 G C 0.108 175.032 174.900 0.040 0.000 1.008 40 G CA -0.053 45.075 45.100 0.047 0.000 0.724 40 G HN 0.300 nan 8.290 nan 0.000 0.514 41 Q N -0.124 119.702 119.800 0.043 0.000 2.282 41 Q HA 0.431 4.726 4.340 -0.075 0.000 0.260 41 Q C 0.440 176.446 176.000 0.010 0.000 0.964 41 Q CA -0.605 55.206 55.803 0.013 0.000 0.880 41 Q CB 1.684 30.419 28.738 -0.005 0.000 1.286 41 Q HN 0.309 nan 8.270 nan 0.000 0.445 42 D N 0.055 120.446 120.400 -0.016 0.000 2.490 42 D HA 0.057 4.652 4.640 -0.075 0.000 0.244 42 D C 0.241 176.522 176.300 -0.032 0.000 0.979 42 D CA 0.566 54.557 54.000 -0.015 0.000 0.924 42 D CB 0.765 41.552 40.800 -0.022 0.000 1.075 42 D HN 0.366 nan 8.370 nan 0.000 0.488 43 C N 0.700 119.961 119.300 -0.065 0.000 2.994 43 C HA 0.691 5.106 4.460 -0.075 0.000 0.305 43 C C -1.516 173.405 174.990 -0.115 0.000 1.251 43 C CA -0.794 58.172 59.018 -0.086 0.000 1.478 43 C CB 1.030 28.716 27.740 -0.091 0.000 1.922 43 C HN 0.245 nan 8.230 nan 0.000 0.472 44 L N 4.350 125.501 121.223 -0.121 0.000 2.372 44 L HA 0.721 5.016 4.340 -0.075 0.000 0.273 44 L C 0.180 177.031 176.870 -0.031 0.000 0.989 44 L CA -0.046 54.731 54.840 -0.105 0.000 0.841 44 L CB 1.196 43.154 42.059 -0.168 0.000 1.225 44 L HN 0.923 nan 8.230 nan 0.000 0.414 45 A N 4.703 127.486 122.820 -0.063 0.000 2.363 45 A HA 0.656 4.932 4.320 -0.075 0.000 0.270 45 A C -0.842 176.782 177.584 0.066 0.000 1.121 45 A CA -0.169 51.816 52.037 -0.087 0.000 0.800 45 A CB 0.173 19.112 19.000 -0.102 0.000 1.052 45 A HN 0.666 nan 8.150 nan 0.000 0.493 46 F N -0.444 119.511 119.950 0.010 0.000 2.619 46 F HA 0.578 5.060 4.527 -0.075 0.000 0.308 46 F C -0.728 175.110 175.800 0.063 0.000 1.097 46 F CA -1.578 56.463 58.000 0.068 0.000 0.953 46 F CB 0.239 39.333 39.000 0.156 0.000 1.287 46 F HN 0.415 nan 8.300 nan 0.000 0.446 47 C N 2.816 122.273 119.300 0.262 0.000 2.629 47 C HA 0.500 4.915 4.460 -0.075 0.000 0.410 47 C C 1.253 176.418 174.990 0.293 0.000 1.339 47 C CA 0.127 59.270 59.018 0.208 0.000 1.810 47 C CB -0.389 27.474 27.740 0.205 0.000 2.549 47 C HN 0.996 nan 8.230 nan 0.000 0.589 48 T N 0.274 114.955 114.554 0.211 0.000 2.793 48 T HA 0.121 4.426 4.350 -0.075 0.000 0.299 48 T C 1.121 175.946 174.700 0.209 0.000 1.038 48 T CA -0.268 61.975 62.100 0.239 0.000 0.948 48 T CB 0.476 69.467 68.868 0.205 0.000 1.231 48 T HN 0.771 nan 8.240 nan 0.000 0.538 49 E N -0.550 119.765 120.200 0.192 0.000 2.265 49 E HA -0.054 4.251 4.350 -0.075 0.000 0.196 49 E C 1.729 178.465 176.600 0.226 0.000 0.996 49 E CA 0.503 57.014 56.400 0.185 0.000 0.832 49 E CB -0.244 29.545 29.700 0.148 0.000 0.756 49 E HN 0.596 nan 8.360 nan 0.000 0.491 50 L N 0.589 121.947 121.223 0.224 0.000 2.554 50 L HA 0.114 4.409 4.340 -0.075 0.000 0.226 50 L C 0.374 177.430 176.870 0.311 0.000 1.137 50 L CA 0.499 55.504 54.840 0.275 0.000 0.863 50 L CB 0.004 42.191 42.059 0.215 0.000 0.985 50 L HN 0.006 nan 8.230 nan 0.000 0.451 51 E N 0.254 120.611 120.200 0.261 0.000 2.293 51 E HA 0.360 4.665 4.350 -0.075 0.000 0.270 51 E C -1.378 175.352 176.600 0.217 0.000 0.879 51 E CA -0.565 55.988 56.400 0.255 0.000 0.756 51 E CB 2.244 32.091 29.700 0.245 0.000 1.208 51 E HN 0.040 nan 8.360 nan 0.000 0.428 52 D N -0.817 119.693 120.400 0.182 0.000 2.759 52 D HA 0.077 4.672 4.640 -0.075 0.000 0.321 52 D C 0.878 177.190 176.300 0.020 0.000 1.267 52 D CA -0.611 53.459 54.000 0.116 0.000 0.933 52 D CB 0.220 41.095 40.800 0.126 0.000 1.431 52 D HN 0.210 nan 8.370 nan 0.000 0.504 53 V N -1.306 118.586 119.914 -0.037 0.000 2.392 53 V HA -0.164 3.911 4.120 -0.075 0.000 0.249 53 V C 2.007 177.937 176.094 -0.273 0.000 1.059 53 V CA 1.196 63.434 62.300 -0.104 0.000 1.051 53 V CB -1.039 30.726 31.823 -0.096 0.000 0.658 53 V HN 0.579 nan 8.190 nan 0.000 0.455 54 I N 2.449 122.759 120.570 -0.433 0.000 2.163 54 I HA -0.177 3.948 4.170 -0.075 0.000 0.240 54 I C 3.035 178.529 176.117 -1.038 0.000 1.081 54 I CA 2.247 63.039 61.300 -0.846 0.000 1.353 54 I CB -1.737 35.647 38.000 -1.026 0.000 1.054 54 I HN 0.642 nan 8.210 nan 0.000 0.407 55 S N 1.115 116.438 115.700 -0.629 0.000 2.356 55 S HA -0.194 4.231 4.470 -0.075 0.000 0.223 55 S C 2.096 176.553 174.600 -0.238 0.000 1.032 55 S CA 1.189 59.179 58.200 -0.351 0.000 1.005 55 S CB -0.648 62.625 63.200 0.122 0.000 0.867 55 S HN 0.366 nan 8.310 nan 0.000 0.449 56 M N 1.553 121.064 119.600 -0.148 0.000 2.149 56 M HA -0.077 4.358 4.480 -0.075 0.000 0.261 56 M C 2.584 178.822 176.300 -0.104 0.000 1.064 56 M CA 1.617 56.880 55.300 -0.061 0.000 1.102 56 M CB -0.784 31.921 32.600 0.174 0.000 1.369 56 M HN 0.406 nan 8.290 nan 0.000 0.408 57 S N 0.400 115.977 115.700 -0.205 0.000 2.356 57 S HA -0.095 4.330 4.470 -0.075 0.000 0.223 57 S C 1.579 176.083 174.600 -0.160 0.000 1.032 57 S CA 1.114 59.197 58.200 -0.194 0.000 1.005 57 S CB -0.386 62.636 63.200 -0.297 0.000 0.867 57 S HN 0.270 nan 8.310 nan 0.000 0.449 58 F N 2.946 122.669 119.950 -0.379 0.000 2.065 58 F HA -0.156 4.326 4.527 -0.076 0.000 0.298 58 F C 2.274 177.827 175.800 -0.413 0.000 1.112 58 F CA 0.636 58.285 58.000 -0.584 0.000 1.212 58 F CB -1.477 36.843 39.000 -1.133 0.000 0.975 58 F HN 0.200 nan 8.300 nan 0.000 0.476 59 N N 0.418 119.059 118.700 -0.097 0.000 2.043 59 N HA -0.184 4.511 4.740 -0.075 0.000 0.193 59 N C 2.075 177.584 175.510 -0.002 0.000 1.037 59 N CA 1.709 54.713 53.050 -0.077 0.000 0.851 59 N CB -0.991 37.189 38.487 -0.510 0.000 1.027 59 N HN 0.279 nan 8.380 nan 0.000 0.422 60 A N 0.902 123.733 122.820 0.017 0.000 1.902 60 A HA -0.071 4.204 4.320 -0.075 0.000 0.217 60 A C 2.600 180.227 177.584 0.072 0.000 1.181 60 A CA 1.431 53.520 52.037 0.087 0.000 0.623 60 A CB -0.709 18.353 19.000 0.103 0.000 0.818 60 A HN 0.140 nan 8.150 nan 0.000 0.443 61 V N -0.982 118.952 119.914 0.034 0.000 2.407 61 V HA -0.149 3.926 4.120 -0.075 0.000 0.245 61 V C 2.712 178.844 176.094 0.064 0.000 1.041 61 V CA 2.299 64.621 62.300 0.037 0.000 1.040 61 V CB -0.943 30.873 31.823 -0.013 0.000 0.671 61 V HN 0.569 nan 8.190 nan 0.000 0.455 62 T N -0.685 113.894 114.554 0.042 0.000 2.746 62 T HA -0.192 4.113 4.350 -0.075 0.000 0.267 62 T C 2.154 176.915 174.700 0.101 0.000 1.039 62 T CA 1.927 64.069 62.100 0.070 0.000 1.142 62 T CB -0.242 68.673 68.868 0.079 0.000 0.866 62 T HN 0.487 nan 8.240 nan 0.000 0.444 63 S N 0.637 116.398 115.700 0.102 0.000 2.368 63 S HA -0.009 4.416 4.470 -0.075 0.000 0.225 63 S C 2.010 176.699 174.600 0.147 0.000 1.030 63 S CA 0.947 59.211 58.200 0.106 0.000 0.999 63 S CB -0.486 62.774 63.200 0.101 0.000 0.844 63 S HN 0.481 nan 8.310 nan 0.000 0.459 64 L N 0.616 121.950 121.223 0.185 0.000 1.989 64 L HA -0.098 4.197 4.340 -0.075 0.000 0.211 64 L C 2.221 179.274 176.870 0.306 0.000 1.071 64 L CA 1.449 56.469 54.840 0.301 0.000 0.749 64 L CB -0.440 41.733 42.059 0.191 0.000 0.890 64 L HN 0.309 nan 8.230 nan 0.000 0.431 65 L N 0.124 121.465 121.223 0.197 0.000 2.043 65 L HA -0.264 4.031 4.340 -0.075 0.000 0.212 65 L C 2.670 179.641 176.870 0.169 0.000 1.075 65 L CA 1.715 56.664 54.840 0.181 0.000 0.752 65 L CB -1.203 40.954 42.059 0.163 0.000 0.891 65 L HN 0.389 nan 8.230 nan 0.000 0.432 66 E N -0.086 120.196 120.200 0.136 0.000 2.015 66 E HA -0.180 4.125 4.350 -0.075 0.000 0.191 66 E C 2.145 178.784 176.600 0.065 0.000 0.991 66 E CA 1.164 57.619 56.400 0.092 0.000 0.802 66 E CB 0.065 29.810 29.700 0.075 0.000 0.759 66 E HN 0.464 nan 8.360 nan 0.000 0.447 67 K N -0.596 119.828 120.400 0.040 0.000 2.217 67 K HA -0.101 4.174 4.320 -0.075 0.000 0.202 67 K C 1.831 178.329 176.600 -0.171 0.000 1.051 67 K CA 0.777 57.006 56.287 -0.096 0.000 0.952 67 K CB -0.031 32.356 32.500 -0.187 0.000 0.736 67 K HN 0.208 nan 8.250 nan 0.000 0.453 68 Y N 0.612 120.943 120.300 0.051 0.000 2.457 68 Y HA 0.097 4.601 4.550 -0.078 0.000 0.263 68 Y C -0.131 175.787 175.900 0.031 0.000 1.164 68 Y CA -0.225 57.907 58.100 0.054 0.000 1.274 68 Y CB 0.404 38.953 38.460 0.148 0.000 1.097 68 Y HN -0.153 nan 8.280 nan 0.000 0.523 69 K N 0.525 121.019 120.400 0.157 0.000 3.239 69 K HA -0.138 4.137 4.320 -0.075 0.000 0.270 69 K C -1.401 175.287 176.600 0.147 0.000 1.049 69 K CA 0.251 56.603 56.287 0.109 0.000 0.769 69 K CB -1.579 30.953 32.500 0.053 0.000 1.305 69 K HN 0.126 nan 8.250 nan 0.000 0.469 70 I N 0.924 121.602 120.570 0.180 0.000 2.331 70 I HA 0.126 4.251 4.170 -0.075 0.000 0.292 70 I C 0.656 176.875 176.117 0.169 0.000 0.998 70 I CA -0.758 60.664 61.300 0.202 0.000 1.267 70 I CB 1.271 39.374 38.000 0.171 0.000 1.386 70 I HN 0.153 nan 8.210 nan 0.000 0.476 71 D N 9.318 129.820 120.400 0.170 0.000 2.382 71 D HA 0.114 4.710 4.640 -0.075 0.000 0.259 71 D C -1.618 174.727 176.300 0.074 0.000 1.224 71 D CA -1.689 52.374 54.000 0.105 0.000 0.894 71 D CB 1.471 42.321 40.800 0.084 0.000 1.127 71 D HN 0.215 nan 8.370 nan 0.000 0.487 72 P HA -0.118 nan 4.420 nan 0.000 0.221 72 P C 0.778 177.889 177.300 -0.315 0.000 1.145 72 P CA 1.125 64.170 63.100 -0.092 0.000 0.795 72 P CB 0.214 31.946 31.700 0.053 0.000 0.775 73 K N -0.593 119.713 120.400 -0.157 0.000 2.362 73 K HA -0.078 4.197 4.320 -0.075 0.000 0.200 73 K C 1.578 178.092 176.600 -0.144 0.000 1.046 73 K CA 0.738 56.929 56.287 -0.160 0.000 0.952 73 K CB -0.182 32.271 32.500 -0.079 0.000 0.753 73 K HN 0.151 nan 8.250 nan 0.000 0.466 74 Q N 0.504 120.256 119.800 -0.081 0.000 2.247 74 Q HA 0.100 4.395 4.340 -0.075 0.000 0.205 74 Q C -0.247 175.773 176.000 0.033 0.000 0.896 74 Q CA 0.353 56.137 55.803 -0.031 0.000 0.950 74 Q CB 0.426 29.188 28.738 0.040 0.000 1.054 74 Q HN 0.202 nan 8.270 nan 0.000 0.482 75 I N -0.072 120.441 120.570 -0.095 0.000 2.321 75 I HA 0.223 4.348 4.170 -0.075 0.000 0.291 75 I C 1.278 177.358 176.117 -0.062 0.000 0.998 75 I CA -0.130 61.145 61.300 -0.041 0.000 1.227 75 I CB 1.168 39.022 38.000 -0.242 0.000 1.368 75 I HN -0.021 nan 8.210 nan 0.000 0.466 76 G N 6.198 115.056 108.800 0.097 0.000 2.833 76 G HA2 0.093 4.008 3.960 -0.075 0.000 0.210 76 G HA3 0.093 4.008 3.960 -0.075 0.000 0.210 76 G C 0.679 175.382 174.900 -0.329 0.000 1.139 76 G CA -0.089 45.058 45.100 0.079 0.000 0.771 76 G HN 0.517 nan 8.290 nan 0.000 0.535 77 R N -0.459 119.757 120.500 -0.474 0.000 2.548 77 R HA 0.617 4.912 4.340 -0.075 0.000 0.280 77 R C -2.291 173.875 176.300 -0.224 0.000 1.061 77 R CA -0.702 55.017 56.100 -0.634 0.000 0.915 77 R CB 1.547 31.001 30.300 -1.410 0.000 1.210 77 R HN 0.080 nan 8.270 nan 0.000 0.442 78 L N 3.307 124.449 121.223 -0.135 0.000 2.406 78 L HA 0.564 4.859 4.340 -0.075 0.000 0.272 78 L C -1.301 175.508 176.870 -0.101 0.000 0.980 78 L CA -0.319 54.494 54.840 -0.045 0.000 0.831 78 L CB 1.836 43.924 42.059 0.049 0.000 1.253 78 L HN 0.768 nan 8.230 nan 0.000 0.406 79 E N 3.403 123.540 120.200 -0.105 0.000 2.317 79 E HA 0.603 4.908 4.350 -0.075 0.000 0.270 79 E C -1.582 174.960 176.600 -0.096 0.000 0.885 79 E CA -0.851 55.485 56.400 -0.108 0.000 0.760 79 E CB 3.259 32.883 29.700 -0.126 0.000 1.227 79 E HN 0.306 nan 8.360 nan 0.000 0.434 80 V N 1.042 120.906 119.914 -0.084 0.000 2.604 80 V HA 0.624 4.699 4.120 -0.075 0.000 0.305 80 V C 0.095 176.150 176.094 -0.065 0.000 1.043 80 V CA -0.760 61.495 62.300 -0.075 0.000 0.888 80 V CB 1.913 33.696 31.823 -0.066 0.000 0.995 80 V HN 0.762 nan 8.190 nan 0.000 0.429 81 G N 1.656 110.420 108.800 -0.060 0.000 2.416 81 G HA2 0.655 4.570 3.960 -0.075 0.000 0.324 81 G HA3 0.655 4.570 3.960 -0.075 0.000 0.324 81 G C -0.761 174.138 174.900 -0.002 0.000 1.194 81 G CA -0.418 44.660 45.100 -0.036 0.000 0.922 81 G HN 0.777 nan 8.290 nan 0.000 0.467 82 S N 0.110 115.819 115.700 0.014 0.000 2.558 82 S HA 0.316 4.741 4.470 -0.075 0.000 0.277 82 S C 0.010 174.633 174.600 0.039 0.000 1.143 82 S CA -0.441 57.776 58.200 0.028 0.000 0.865 82 S CB 1.445 64.642 63.200 -0.005 0.000 1.102 82 S HN 0.816 nan 8.310 nan 0.000 0.454 83 E N 0.966 121.194 120.200 0.047 0.000 2.548 83 E HA 0.213 4.518 4.350 -0.075 0.000 0.206 83 E C -0.497 176.115 176.600 0.020 0.000 1.005 83 E CA -0.346 56.083 56.400 0.048 0.000 0.951 83 E CB 0.385 30.136 29.700 0.085 0.000 1.035 83 E HN 0.339 nan 8.360 nan 0.000 0.470 84 T N 2.474 117.029 114.554 0.001 0.000 2.811 84 T HA 0.216 4.521 4.350 -0.075 0.000 0.309 84 T C -0.001 174.710 174.700 0.018 0.000 1.005 84 T CA -0.558 61.544 62.100 0.004 0.000 0.955 84 T CB 0.978 69.835 68.868 -0.018 0.000 0.970 84 T HN 0.195 nan 8.240 nan 0.000 0.496 85 V N 3.379 123.324 119.914 0.052 0.000 2.427 85 V HA 0.410 4.485 4.120 -0.075 0.000 0.268 85 V C 0.875 176.962 176.094 -0.011 0.000 1.046 85 V CA -0.089 62.227 62.300 0.027 0.000 0.970 85 V CB -0.016 31.832 31.823 0.042 0.000 1.001 85 V HN 0.831 nan 8.190 nan 0.000 0.476 86 I N 1.853 122.401 120.570 -0.037 0.000 3.339 86 I HA 0.277 4.402 4.170 -0.075 0.000 0.285 86 I C 0.812 176.909 176.117 -0.033 0.000 1.201 86 I CA 0.722 61.985 61.300 -0.062 0.000 1.434 86 I CB 0.479 38.402 38.000 -0.128 0.000 1.152 86 I HN 0.788 nan 8.210 nan 0.000 0.443 87 D N -0.045 120.354 120.400 -0.002 0.000 2.753 87 D HA 0.179 4.774 4.640 -0.075 0.000 0.224 87 D C -0.097 176.193 176.300 -0.017 0.000 1.213 87 D CA -0.325 53.669 54.000 -0.011 0.000 0.833 87 D CB 2.091 42.923 40.800 0.055 0.000 1.607 87 D HN -0.122 nan 8.370 nan 0.000 0.463 88 K N 0.356 120.732 120.400 -0.041 0.000 2.365 88 K HA -0.005 4.270 4.320 -0.075 0.000 0.197 88 K C 1.420 178.008 176.600 -0.020 0.000 1.042 88 K CA 0.432 56.701 56.287 -0.029 0.000 0.987 88 K CB 0.386 32.861 32.500 -0.041 0.000 0.779 88 K HN 0.148 nan 8.250 nan 0.000 0.484 89 S N 0.620 116.306 115.700 -0.023 0.000 2.748 89 S HA 0.032 4.457 4.470 -0.075 0.000 0.241 89 S C 0.375 174.965 174.600 -0.016 0.000 1.064 89 S CA -0.190 57.997 58.200 -0.022 0.000 0.892 89 S CB 0.275 63.455 63.200 -0.033 0.000 0.810 89 S HN 0.084 nan 8.310 nan 0.000 0.555 90 K N 3.076 123.469 120.400 -0.011 0.000 2.316 90 K HA 0.280 4.555 4.320 -0.075 0.000 0.289 90 K C -0.154 176.483 176.600 0.062 0.000 1.070 90 K CA -0.240 56.038 56.287 -0.015 0.000 0.928 90 K CB 0.640 33.099 32.500 -0.069 0.000 1.039 90 K HN 0.435 nan 8.250 nan 0.000 0.480 91 S N 3.944 119.666 115.700 0.037 0.000 2.579 91 S HA 0.077 4.502 4.470 -0.075 0.000 0.275 91 S C 1.507 176.231 174.600 0.207 0.000 1.345 91 S CA -0.642 57.603 58.200 0.074 0.000 1.031 91 S CB 0.559 63.769 63.200 0.017 0.000 0.892 91 S HN 0.666 nan 8.310 nan 0.000 0.529 92 I N 1.065 121.730 120.570 0.159 0.000 2.264 92 I HA -0.186 3.940 4.170 -0.075 0.000 0.248 92 I C 2.786 178.979 176.117 0.127 0.000 1.111 92 I CA 1.278 62.665 61.300 0.145 0.000 1.382 92 I CB -0.434 37.529 38.000 -0.061 0.000 1.060 92 I HN 0.768 nan 8.210 nan 0.000 0.418 93 K N 1.309 121.731 120.400 0.038 0.000 2.034 93 K HA -0.267 4.008 4.320 -0.075 0.000 0.214 93 K C 2.188 178.781 176.600 -0.011 0.000 1.051 93 K CA 2.687 58.964 56.287 -0.016 0.000 0.931 93 K CB -0.589 31.887 32.500 -0.040 0.000 0.715 93 K HN 0.502 nan 8.250 nan 0.000 0.446 94 T N -1.145 113.401 114.554 -0.013 0.000 2.699 94 T HA -0.171 4.134 4.350 -0.075 0.000 0.268 94 T C 2.069 176.705 174.700 -0.106 0.000 1.036 94 T CA 1.600 63.643 62.100 -0.095 0.000 1.147 94 T CB -0.745 68.016 68.868 -0.179 0.000 0.862 94 T HN 0.165 nan 8.240 nan 0.000 0.446 95 F N 1.259 121.156 119.950 -0.089 0.000 2.095 95 F HA 0.032 4.514 4.527 -0.075 0.000 0.298 95 F C 2.504 178.289 175.800 -0.025 0.000 1.104 95 F CA 0.823 58.777 58.000 -0.077 0.000 1.232 95 F CB -0.604 38.296 39.000 -0.167 0.000 0.987 95 F HN 0.080 nan 8.300 nan 0.000 0.475 96 L N -0.455 120.839 121.223 0.119 0.000 2.265 96 L HA -0.216 4.079 4.340 -0.075 0.000 0.215 96 L C 2.191 178.969 176.870 -0.153 0.000 1.117 96 L CA 1.360 56.208 54.840 0.014 0.000 0.782 96 L CB -1.022 40.962 42.059 -0.124 0.000 0.914 96 L HN 0.251 nan 8.230 nan 0.000 0.441 97 M N -0.781 118.743 119.600 -0.125 0.000 2.279 97 M HA -0.206 4.229 4.480 -0.075 0.000 0.264 97 M C 2.143 178.388 176.300 -0.091 0.000 1.062 97 M CA 1.226 56.442 55.300 -0.140 0.000 1.099 97 M CB -0.917 31.651 32.600 -0.055 0.000 1.394 97 M HN 0.368 nan 8.290 nan 0.000 0.426 98 Q N 0.143 119.907 119.800 -0.060 0.000 2.133 98 Q HA -0.186 4.109 4.340 -0.075 0.000 0.208 98 Q C 2.010 177.947 176.000 -0.104 0.000 0.991 98 Q CA 1.309 57.072 55.803 -0.066 0.000 0.867 98 Q CB -0.529 28.164 28.738 -0.074 0.000 0.911 98 Q HN 0.496 nan 8.270 nan 0.000 0.417 99 L N -0.634 120.471 121.223 -0.197 0.000 2.349 99 L HA -0.138 4.157 4.340 -0.075 0.000 0.220 99 L C 1.802 178.710 176.870 0.064 0.000 1.130 99 L CA 1.052 55.781 54.840 -0.186 0.000 0.791 99 L CB -0.378 41.506 42.059 -0.291 0.000 0.918 99 L HN 0.270 nan 8.230 nan 0.000 0.444 100 F N -0.820 119.114 119.950 -0.027 0.000 2.653 100 F HA 0.033 4.515 4.527 -0.076 0.000 0.288 100 F C 2.266 178.057 175.800 -0.015 0.000 1.121 100 F CA -0.347 57.645 58.000 -0.014 0.000 1.384 100 F CB 0.317 39.312 39.000 -0.009 0.000 1.115 100 F HN -0.031 nan 8.300 nan 0.000 0.599 101 E N 1.743 122.043 120.200 0.166 0.000 2.070 101 E HA -0.250 4.055 4.350 -0.075 0.000 0.197 101 E C 2.054 178.690 176.600 0.060 0.000 1.004 101 E CA 1.773 58.222 56.400 0.083 0.000 0.805 101 E CB -0.141 29.581 29.700 0.037 0.000 0.744 101 E HN 0.383 nan 8.360 nan 0.000 0.451 102 K N 0.115 120.547 120.400 0.055 0.000 2.173 102 K HA -0.174 4.101 4.320 -0.075 0.000 0.207 102 K C 1.962 178.586 176.600 0.040 0.000 1.046 102 K CA 1.470 57.780 56.287 0.039 0.000 0.929 102 K CB -0.471 32.048 32.500 0.032 0.000 0.720 102 K HN 0.209 nan 8.250 nan 0.000 0.453 103 C N 0.623 119.956 119.300 0.055 0.000 2.626 103 C HA 0.237 4.652 4.460 -0.075 0.000 0.266 103 C C 1.504 176.501 174.990 0.011 0.000 1.317 103 C CA 0.258 59.293 59.018 0.028 0.000 1.716 103 C CB -1.052 26.699 27.740 0.018 0.000 1.819 103 C HN 0.810 nan 8.230 nan 0.000 0.578 104 G N 2.105 110.918 108.800 0.022 0.000 2.160 104 G HA2 -0.274 3.641 3.960 -0.075 0.000 0.251 104 G HA3 -0.274 3.641 3.960 -0.075 0.000 0.251 104 G C -0.084 174.815 174.900 -0.000 0.000 1.008 104 G CA 0.505 45.611 45.100 0.010 0.000 0.724 104 G HN 0.556 nan 8.290 nan 0.000 0.514 105 N N 0.778 119.478 118.700 0.001 0.000 2.767 105 N HA 0.435 5.130 4.740 -0.075 0.000 0.238 105 N C 1.489 177.018 175.510 0.032 0.000 1.083 105 N CA 0.491 53.517 53.050 -0.040 0.000 0.964 105 N CB 0.459 38.832 38.487 -0.190 0.000 1.252 105 N HN 0.358 nan 8.380 nan 0.000 0.512 106 T N -1.847 112.721 114.554 0.025 0.000 2.990 106 T HA 0.080 4.385 4.350 -0.075 0.000 0.250 106 T C 0.543 175.256 174.700 0.021 0.000 1.041 106 T CA -0.184 61.941 62.100 0.041 0.000 1.010 106 T CB -0.030 68.852 68.868 0.024 0.000 1.003 106 T HN 0.155 nan 8.240 nan 0.000 0.499 107 D N 2.356 122.756 120.400 0.000 0.000 2.600 107 D HA 0.269 4.864 4.640 -0.075 0.000 0.226 107 D C -0.934 175.360 176.300 -0.011 0.000 1.119 107 D CA -0.015 53.982 54.000 -0.006 0.000 1.051 107 D CB -0.366 40.428 40.800 -0.010 0.000 1.106 107 D HN 0.173 nan 8.370 nan 0.000 0.491 108 V N 3.073 122.982 119.914 -0.008 0.000 2.577 108 V HA 0.239 4.314 4.120 -0.075 0.000 0.303 108 V C 0.447 176.492 176.094 -0.082 0.000 1.042 108 V CA -1.000 61.283 62.300 -0.029 0.000 0.872 108 V CB 2.040 33.908 31.823 0.075 0.000 0.998 108 V HN 0.241 nan 8.190 nan 0.000 0.423 109 E N 2.212 122.297 120.200 -0.191 0.000 2.369 109 E HA 0.633 4.938 4.350 -0.075 0.000 0.255 109 E C 0.426 176.886 176.600 -0.234 0.000 1.172 109 E CA 0.412 56.673 56.400 -0.231 0.000 0.932 109 E CB 1.301 30.789 29.700 -0.354 0.000 1.040 109 E HN 1.115 nan 8.360 nan 0.000 0.454 110 G N -0.888 107.800 108.800 -0.186 0.000 2.674 110 G HA2 0.067 3.982 3.960 -0.075 0.000 0.686 110 G HA3 0.067 3.982 3.960 -0.075 0.000 0.686 110 G C -0.536 174.304 174.900 -0.101 0.000 1.195 110 G CA -0.502 44.504 45.100 -0.158 0.000 0.776 110 G HN 0.660 nan 8.290 nan 0.000 0.654 111 V N -2.414 117.449 119.914 -0.084 0.000 3.856 111 V HA 0.954 5.029 4.120 -0.075 0.000 0.302 111 V C -0.423 175.637 176.094 -0.056 0.000 1.389 111 V CA -0.392 61.872 62.300 -0.061 0.000 0.964 111 V CB 1.149 32.944 31.823 -0.047 0.000 1.227 111 V HN 0.724 nan 8.190 nan 0.000 0.474 112 D N 1.540 121.917 120.400 -0.039 0.000 2.256 112 D HA 0.644 5.239 4.640 -0.075 0.000 0.250 112 D C -0.407 175.875 176.300 -0.031 0.000 1.093 112 D CA 0.276 54.257 54.000 -0.033 0.000 0.882 112 D CB 1.442 42.233 40.800 -0.016 0.000 1.185 112 D HN 0.642 nan 8.370 nan 0.000 0.437 113 S N 0.682 116.361 115.700 -0.035 0.000 2.489 113 S HA 0.677 5.102 4.470 -0.075 0.000 0.291 113 S C -0.359 174.241 174.600 0.000 0.000 1.151 113 S CA -0.656 57.530 58.200 -0.023 0.000 1.082 113 S CB 1.270 64.443 63.200 -0.046 0.000 1.019 113 S HN 0.336 nan 8.310 nan 0.000 0.492 114 T N 2.714 117.281 114.554 0.022 0.000 2.937 114 T HA 0.551 4.856 4.350 -0.075 0.000 0.297 114 T C -0.888 173.854 174.700 0.070 0.000 0.991 114 T CA -0.768 61.359 62.100 0.045 0.000 0.990 114 T CB 0.882 69.773 68.868 0.038 0.000 0.991 114 T HN 0.601 nan 8.240 nan 0.000 0.440 115 N N 1.555 120.315 118.700 0.101 0.000 2.752 115 N HA 0.512 5.207 4.740 -0.075 0.000 0.268 115 N C 0.266 175.840 175.510 0.107 0.000 1.190 115 N CA 0.416 53.520 53.050 0.091 0.000 0.897 115 N CB 0.784 39.305 38.487 0.056 0.000 1.515 115 N HN 0.965 nan 8.380 nan 0.000 0.567 116 A N 1.304 124.195 122.820 0.119 0.000 5.476 116 A HA -0.356 3.919 4.320 -0.075 0.000 0.327 116 A C 1.518 179.186 177.584 0.140 0.000 1.778 116 A CA 1.448 53.576 52.037 0.151 0.000 0.721 116 A CB -1.730 17.362 19.000 0.153 0.000 1.388 116 A HN 0.939 nan 8.150 nan 0.000 0.397 117 C N -1.908 117.462 119.300 0.117 0.000 2.546 117 C HA 0.259 4.674 4.460 -0.075 0.000 0.275 117 C C 1.856 176.881 174.990 0.059 0.000 1.393 117 C CA 1.275 60.354 59.018 0.102 0.000 1.703 117 C CB -2.096 25.655 27.740 0.019 0.000 1.710 117 C HN 0.625 nan 8.230 nan 0.000 0.581 118 Y N 1.454 121.711 120.300 -0.073 0.000 2.478 118 Y HA 0.253 4.758 4.550 -0.075 0.000 0.261 118 Y C 2.163 178.060 175.900 -0.005 0.000 1.127 118 Y CA 0.696 58.755 58.100 -0.069 0.000 1.288 118 Y CB -0.406 37.970 38.460 -0.139 0.000 1.084 118 Y HN 0.225 nan 8.280 nan 0.000 0.530 119 G N 0.187 109.005 108.800 0.030 0.000 2.469 119 G HA2 -0.318 3.597 3.960 -0.075 0.000 0.220 119 G HA3 -0.318 3.597 3.960 -0.075 0.000 0.220 119 G C 1.837 176.671 174.900 -0.111 0.000 1.136 119 G CA 0.963 46.047 45.100 -0.028 0.000 0.759 119 G HN 0.558 nan 8.290 nan 0.000 0.562 120 G N 0.091 108.849 108.800 -0.070 0.000 2.402 120 G HA2 -0.107 3.808 3.960 -0.075 0.000 0.216 120 G HA3 -0.107 3.808 3.960 -0.075 0.000 0.216 120 G C 1.851 176.628 174.900 -0.204 0.000 1.162 120 G CA 1.688 46.731 45.100 -0.094 0.000 0.777 120 G HN 0.376 nan 8.290 nan 0.000 0.539 121 T N 1.988 116.435 114.554 -0.179 0.000 2.635 121 T HA -0.104 4.201 4.350 -0.075 0.000 0.267 121 T C 2.815 177.226 174.700 -0.482 0.000 1.040 121 T CA 1.791 63.701 62.100 -0.317 0.000 1.156 121 T CB -0.527 68.052 68.868 -0.482 0.000 0.863 121 T HN 0.375 nan 8.240 nan 0.000 0.430 122 A N 1.563 124.015 122.820 -0.614 0.000 1.917 122 A HA 0.037 4.312 4.320 -0.075 0.000 0.219 122 A C 2.670 180.123 177.584 -0.220 0.000 1.182 122 A CA 2.113 53.951 52.037 -0.332 0.000 0.633 122 A CB -1.205 17.712 19.000 -0.139 0.000 0.819 122 A HN 0.546 nan 8.150 nan 0.000 0.448 123 A N -0.687 122.008 122.820 -0.209 0.000 1.902 123 A HA -0.012 4.263 4.320 -0.075 0.000 0.217 123 A C 2.141 179.602 177.584 -0.204 0.000 1.181 123 A CA 1.730 53.662 52.037 -0.176 0.000 0.623 123 A CB -0.599 18.308 19.000 -0.154 0.000 0.818 123 A HN 0.753 nan 8.150 nan 0.000 0.443 124 L N -0.098 120.972 121.223 -0.256 0.000 2.017 124 L HA -0.102 4.193 4.340 -0.075 0.000 0.208 124 L C 2.252 178.926 176.870 -0.327 0.000 1.073 124 L CA 1.722 56.398 54.840 -0.272 0.000 0.745 124 L CB -0.481 41.404 42.059 -0.289 0.000 0.894 124 L HN 0.403 nan 8.230 nan 0.000 0.432 125 L N -0.522 120.494 121.223 -0.344 0.000 2.056 125 L HA -0.174 4.121 4.340 -0.075 0.000 0.207 125 L C 2.313 179.026 176.870 -0.262 0.000 1.078 125 L CA 1.051 55.669 54.840 -0.371 0.000 0.749 125 L CB -0.912 40.966 42.059 -0.301 0.000 0.901 125 L HN 0.356 nan 8.230 nan 0.000 0.433 126 N N -0.431 118.159 118.700 -0.183 0.000 2.166 126 N HA -0.187 4.508 4.740 -0.075 0.000 0.186 126 N C 1.887 177.357 175.510 -0.067 0.000 1.019 126 N CA 1.351 54.336 53.050 -0.108 0.000 0.856 126 N CB -0.539 37.892 38.487 -0.093 0.000 0.993 126 N HN 0.323 nan 8.380 nan 0.000 0.426 127 C N -0.118 119.119 119.300 -0.105 0.000 2.486 127 C HA 0.079 4.494 4.460 -0.075 0.000 0.279 127 C C 2.764 177.738 174.990 -0.026 0.000 1.302 127 C CA 0.129 59.139 59.018 -0.014 0.000 1.720 127 C CB -0.831 26.866 27.740 -0.071 0.000 2.030 127 C HN 0.177 nan 8.230 nan 0.000 0.490 128 V N 2.118 121.886 119.914 -0.244 0.000 2.287 128 V HA -0.212 3.864 4.120 -0.075 0.000 0.248 128 V C 2.190 178.120 176.094 -0.274 0.000 1.053 128 V CA 2.307 64.383 62.300 -0.373 0.000 1.027 128 V CB -0.750 30.616 31.823 -0.763 0.000 0.646 128 V HN 0.546 nan 8.190 nan 0.000 0.447 129 N N -1.005 117.571 118.700 -0.207 0.000 2.149 129 N HA -0.227 4.468 4.740 -0.075 0.000 0.188 129 N C 1.402 176.872 175.510 -0.065 0.000 1.019 129 N CA 1.726 54.695 53.050 -0.136 0.000 0.857 129 N CB -0.526 37.905 38.487 -0.092 0.000 0.997 129 N HN 0.760 nan 8.380 nan 0.000 0.426 130 W N 2.032 123.230 121.300 -0.170 0.000 2.355 130 W HA -0.135 4.479 4.660 -0.076 0.000 0.309 130 W C 1.837 178.262 176.519 -0.157 0.000 1.206 130 W CA 1.048 58.332 57.345 -0.101 0.000 1.284 130 W CB -0.508 28.921 29.460 -0.050 0.000 1.145 130 W HN -0.201 nan 8.180 nan 0.000 0.502 131 V N 1.297 120.879 119.914 -0.554 0.000 2.324 131 V HA -0.333 3.742 4.120 -0.075 0.000 0.250 131 V C 1.933 177.412 176.094 -1.026 0.000 1.060 131 V CA 2.481 63.987 62.300 -1.323 0.000 1.042 131 V CB -1.025 30.172 31.823 -1.044 0.000 0.650 131 V HN 0.245 nan 8.190 nan 0.000 0.450 132 E N 0.489 120.361 120.200 -0.546 0.000 2.511 132 E HA 0.012 4.317 4.350 -0.075 0.000 0.196 132 E C 1.104 177.575 176.600 -0.216 0.000 1.066 132 E CA 0.457 56.651 56.400 -0.343 0.000 0.871 132 E CB 0.060 29.615 29.700 -0.242 0.000 0.863 132 E HN 0.740 nan 8.360 nan 0.000 0.520 133 S N 0.144 115.717 115.700 -0.212 0.000 2.693 133 S HA 0.174 4.599 4.470 -0.075 0.000 0.276 133 S C 0.915 175.480 174.600 -0.058 0.000 1.192 133 S CA -0.828 57.311 58.200 -0.102 0.000 0.994 133 S CB 1.127 64.297 63.200 -0.051 0.000 1.012 133 S HN -0.072 nan 8.310 nan 0.000 0.550 134 N N 1.341 120.027 118.700 -0.023 0.000 2.364 134 N HA -0.084 4.611 4.740 -0.075 0.000 0.183 134 N C 1.720 177.231 175.510 0.002 0.000 1.022 134 N CA 1.406 54.452 53.050 -0.006 0.000 0.883 134 N CB -0.605 37.880 38.487 -0.003 0.000 0.965 134 N HN 0.821 nan 8.380 nan 0.000 0.438 135 S N -1.257 114.453 115.700 0.016 0.000 2.603 135 S HA -0.021 4.404 4.470 -0.075 0.000 0.220 135 S C 0.390 174.997 174.600 0.012 0.000 0.967 135 S CA -0.539 57.694 58.200 0.055 0.000 0.920 135 S CB -0.368 62.925 63.200 0.154 0.000 0.773 135 S HN 0.339 nan 8.310 nan 0.000 0.529 136 W N 4.512 125.575 121.300 -0.395 0.000 2.223 136 W HA 0.254 4.870 4.660 -0.075 0.000 0.334 136 W C 0.115 176.426 176.519 -0.346 0.000 1.334 136 W CA -0.290 56.637 57.345 -0.696 0.000 1.246 136 W CB 0.555 29.546 29.460 -0.781 0.000 1.184 136 W HN 0.357 nan 8.180 nan 0.000 0.563 137 D N 2.729 122.717 120.400 -0.686 0.000 2.402 137 D HA 0.187 4.782 4.640 -0.075 0.000 0.216 137 D C 1.478 177.205 176.300 -0.955 0.000 1.128 137 D CA 0.284 53.945 54.000 -0.565 0.000 0.833 137 D CB -0.091 40.596 40.800 -0.190 0.000 0.971 137 D HN 0.721 nan 8.370 nan 0.000 0.503 138 G N 0.320 107.847 108.800 -2.121 0.000 2.175 138 G HA2 -0.308 3.607 3.960 -0.075 0.000 0.244 138 G HA3 -0.308 3.607 3.960 -0.075 0.000 0.244 138 G C 0.373 174.715 174.900 -0.931 0.000 0.982 138 G CA -0.059 43.859 45.100 -1.970 0.000 0.641 138 G HN 0.471 nan 8.290 nan 0.000 0.527 139 R N -0.852 119.343 120.500 -0.507 0.000 2.553 139 R HA 0.630 4.925 4.340 -0.075 0.000 0.263 139 R C 0.201 176.713 176.300 0.354 0.000 1.066 139 R CA -0.779 55.272 56.100 -0.081 0.000 1.135 139 R CB 0.483 30.809 30.300 0.042 0.000 1.148 139 R HN 0.259 nan 8.270 nan 0.000 0.558 140 Y N -0.501 120.013 120.300 0.358 0.000 2.480 140 Y HA 0.165 4.671 4.550 -0.074 0.000 0.338 140 Y C 1.384 177.537 175.900 0.421 0.000 1.220 140 Y CA -0.163 58.134 58.100 0.329 0.000 1.430 140 Y CB 0.603 39.155 38.460 0.153 0.000 1.311 140 Y HN 0.592 nan 8.280 nan 0.000 0.575 141 G N 2.070 111.203 108.800 0.554 0.000 2.425 141 G HA2 0.504 4.419 3.960 -0.075 0.000 0.302 141 G HA3 0.504 4.419 3.960 -0.075 0.000 0.302 141 G C -1.912 173.071 174.900 0.138 0.000 1.159 141 G CA -0.535 44.738 45.100 0.289 0.000 0.865 141 G HN 0.458 nan 8.290 nan 0.000 0.515 142 L N 1.972 123.229 121.223 0.057 0.000 2.406 142 L HA 0.616 4.911 4.340 -0.075 0.000 0.272 142 L C -0.800 176.052 176.870 -0.030 0.000 0.980 142 L CA -0.620 54.239 54.840 0.031 0.000 0.831 142 L CB 2.150 44.276 42.059 0.111 0.000 1.253 142 L HN 0.310 nan 8.230 nan 0.000 0.406 143 V N 6.179 126.056 119.914 -0.063 0.000 2.459 143 V HA 0.552 4.627 4.120 -0.075 0.000 0.295 143 V C -0.326 175.712 176.094 -0.093 0.000 1.029 143 V CA -0.426 61.813 62.300 -0.103 0.000 0.874 143 V CB 1.763 33.493 31.823 -0.156 0.000 0.985 143 V HN 0.576 nan 8.190 nan 0.000 0.438 144 I N 3.973 124.489 120.570 -0.090 0.000 2.406 144 I HA 0.471 4.596 4.170 -0.075 0.000 0.290 144 I C -0.300 175.777 176.117 -0.067 0.000 0.999 144 I CA 0.121 61.380 61.300 -0.069 0.000 1.124 144 I CB 1.607 39.565 38.000 -0.070 0.000 1.289 144 I HN 0.553 nan 8.210 nan 0.000 0.441 145 C N 3.818 123.099 119.300 -0.033 0.000 2.322 145 C HA 0.801 5.216 4.460 -0.075 0.000 0.324 145 C C 0.374 175.398 174.990 0.057 0.000 1.284 145 C CA -0.580 58.449 59.018 0.018 0.000 1.606 145 C CB 0.677 28.460 27.740 0.072 0.000 2.251 145 C HN 0.808 nan 8.230 nan 0.000 0.502 146 T N 2.753 117.339 114.554 0.054 0.000 2.993 146 T HA 0.582 4.887 4.350 -0.075 0.000 0.312 146 T C -1.907 172.841 174.700 0.079 0.000 1.115 146 T CA -0.180 61.956 62.100 0.059 0.000 1.027 146 T CB 0.987 69.849 68.868 -0.011 0.000 1.116 146 T HN 0.801 nan 8.240 nan 0.000 0.464 147 D N 1.437 121.912 120.400 0.125 0.000 2.663 147 D HA 0.502 5.097 4.640 -0.075 0.000 0.233 147 D C -1.605 174.788 176.300 0.155 0.000 1.240 147 D CA -0.327 53.749 54.000 0.128 0.000 0.774 147 D CB 2.355 43.297 40.800 0.236 0.000 1.443 147 D HN 0.518 nan 8.370 nan 0.000 0.441 148 S N 0.175 115.912 115.700 0.061 0.000 2.603 148 S HA 0.780 5.205 4.470 -0.075 0.000 0.274 148 S C -1.950 172.624 174.600 -0.042 0.000 1.168 148 S CA -0.320 57.936 58.200 0.094 0.000 0.963 148 S CB 1.118 64.385 63.200 0.112 0.000 1.078 148 S HN 0.651 nan 8.310 nan 0.000 0.477 149 A N 3.633 126.443 122.820 -0.016 0.000 2.500 149 A HA 0.638 4.913 4.320 -0.075 0.000 0.291 149 A C -1.674 175.870 177.584 -0.068 0.000 1.048 149 A CA -0.502 51.440 52.037 -0.158 0.000 0.791 149 A CB 1.185 19.904 19.000 -0.468 0.000 1.309 149 A HN 1.038 nan 8.150 nan 0.000 0.397 150 V N 3.221 123.088 119.914 -0.078 0.000 2.443 150 V HA 0.369 4.444 4.120 -0.075 0.000 0.293 150 V C -1.024 175.013 176.094 -0.094 0.000 1.021 150 V CA -0.732 61.529 62.300 -0.065 0.000 0.848 150 V CB 1.033 32.928 31.823 0.119 0.000 0.998 150 V HN 0.727 nan 8.190 nan 0.000 0.424 151 Y N 2.612 122.941 120.300 0.049 0.000 2.632 151 Y HA 0.254 4.759 4.550 -0.074 0.000 0.329 151 Y C 1.531 177.406 175.900 -0.042 0.000 1.174 151 Y CA 0.142 58.242 58.100 0.000 0.000 1.469 151 Y CB 0.410 38.887 38.460 0.028 0.000 1.242 151 Y HN 0.760 nan 8.280 nan 0.000 0.540 152 A N 2.746 125.615 122.820 0.082 0.000 1.972 152 A HA -0.081 4.194 4.320 -0.075 0.000 0.219 152 A C 0.700 178.267 177.584 -0.028 0.000 1.169 152 A CA 1.360 53.371 52.037 -0.044 0.000 0.635 152 A CB -0.204 18.770 19.000 -0.044 0.000 0.810 152 A HN 0.823 nan 8.150 nan 0.000 0.446 153 E N -3.804 116.414 120.200 0.030 0.000 2.450 153 E HA 0.530 4.836 4.350 -0.075 0.000 0.272 153 E C 0.055 176.683 176.600 0.046 0.000 0.967 153 E CA -0.462 55.954 56.400 0.028 0.000 0.818 153 E CB 1.599 31.302 29.700 0.005 0.000 1.401 153 E HN 0.789 nan 8.360 nan 0.000 0.450 154 G N 0.356 109.177 108.800 0.033 0.000 2.796 154 G HA2 -0.166 3.749 3.960 -0.075 0.000 0.571 154 G HA3 -0.166 3.749 3.960 -0.075 0.000 0.571 154 G C -2.238 172.695 174.900 0.055 0.000 1.370 154 G CA -0.595 44.518 45.100 0.021 0.000 0.856 154 G HN 0.463 nan 8.290 nan 0.000 0.538 155 P HA 0.244 nan 4.420 nan 0.000 0.233 155 P C 1.529 178.857 177.300 0.047 0.000 1.167 155 P CA 1.832 64.963 63.100 0.052 0.000 0.770 155 P CB 0.188 31.908 31.700 0.034 0.000 0.837 156 A N -0.382 122.501 122.820 0.104 0.000 2.238 156 A HA 0.042 4.317 4.320 -0.075 0.000 0.210 156 A C 2.270 179.963 177.584 0.181 0.000 1.179 156 A CA 0.139 52.288 52.037 0.187 0.000 0.827 156 A CB -0.821 18.419 19.000 0.401 0.000 0.856 156 A HN -0.000 nan 8.150 nan 0.000 0.488 157 R N 0.697 121.283 120.500 0.144 0.000 2.103 157 R HA -0.139 4.156 4.340 -0.075 0.000 0.242 157 R C -1.114 175.191 176.300 0.009 0.000 1.142 157 R CA 2.257 58.423 56.100 0.109 0.000 0.960 157 R CB -1.111 29.257 30.300 0.113 0.000 0.858 157 R HN 0.361 nan 8.270 nan 0.000 0.439 158 P HA -0.052 nan 4.420 nan 0.000 0.226 158 P C 0.247 177.400 177.300 -0.245 0.000 1.153 158 P CA 1.414 64.294 63.100 -0.366 0.000 0.777 158 P CB 0.055 31.154 31.700 -1.001 0.000 0.794 159 T N -3.588 110.875 114.554 -0.151 0.000 3.287 159 T HA 0.425 4.730 4.350 -0.075 0.000 0.253 159 T C 0.847 175.513 174.700 -0.056 0.000 0.975 159 T CA -0.534 61.502 62.100 -0.106 0.000 0.912 159 T CB -0.632 68.184 68.868 -0.086 0.000 1.071 159 T HN -0.054 nan 8.240 nan 0.000 0.578 160 G N -0.480 108.304 108.800 -0.028 0.000 2.535 160 G HA2 0.745 4.660 3.960 -0.075 0.000 0.303 160 G HA3 0.745 4.660 3.960 -0.075 0.000 0.303 160 G C -0.046 174.873 174.900 0.031 0.000 1.237 160 G CA -0.431 44.693 45.100 0.040 0.000 0.986 160 G HN 0.845 nan 8.290 nan 0.000 0.494 161 G N -2.518 106.363 108.800 0.135 0.000 2.315 161 G HA2 0.680 4.595 3.960 -0.075 0.000 0.294 161 G HA3 0.680 4.595 3.960 -0.075 0.000 0.294 161 G C -1.478 173.547 174.900 0.208 0.000 1.300 161 G CA 0.295 45.457 45.100 0.104 0.000 0.843 161 G HN 1.913 nan 8.290 nan 0.000 0.527 162 A N -1.316 121.597 122.820 0.155 0.000 2.555 162 A HA 1.149 5.424 4.320 -0.075 0.000 0.297 162 A C -0.315 177.371 177.584 0.170 0.000 1.060 162 A CA 0.504 52.655 52.037 0.191 0.000 0.710 162 A CB 1.172 20.282 19.000 0.184 0.000 1.282 162 A HN 2.687 nan 8.150 nan 0.000 0.399 163 A N 0.148 123.084 122.820 0.194 0.000 2.586 163 A HA 0.992 5.267 4.320 -0.075 0.000 0.291 163 A C -0.743 176.960 177.584 0.198 0.000 1.062 163 A CA 0.051 52.212 52.037 0.207 0.000 0.666 163 A CB 0.500 19.621 19.000 0.202 0.000 1.281 163 A HN 2.649 nan 8.150 nan 0.000 0.421 164 A N 0.379 123.327 122.820 0.213 0.000 2.371 164 A HA 0.821 5.096 4.320 -0.075 0.000 0.311 164 A C -0.966 176.717 177.584 0.165 0.000 1.068 164 A CA -0.331 51.802 52.037 0.160 0.000 0.744 164 A CB 0.716 19.790 19.000 0.123 0.000 1.239 164 A HN 0.880 nan 8.150 nan 0.000 0.435 165 I N 1.415 122.064 120.570 0.131 0.000 2.509 165 I HA 0.624 4.749 4.170 -0.075 0.000 0.293 165 I C 0.336 176.492 176.117 0.065 0.000 1.020 165 I CA -0.453 60.922 61.300 0.126 0.000 1.088 165 I CB 2.208 40.309 38.000 0.169 0.000 1.267 165 I HN 0.746 nan 8.210 nan 0.000 0.430 166 A N 7.531 130.388 122.820 0.063 0.000 2.342 166 A HA 0.922 5.197 4.320 -0.075 0.000 0.323 166 A C -0.751 176.834 177.584 0.002 0.000 1.125 166 A CA -0.556 51.493 52.037 0.020 0.000 0.785 166 A CB 1.192 20.211 19.000 0.031 0.000 1.221 166 A HN 0.715 nan 8.150 nan 0.000 0.463 167 M N 2.431 122.005 119.600 -0.043 0.000 2.263 167 M HA 0.363 4.798 4.480 -0.075 0.000 0.295 167 M C -1.260 174.980 176.300 -0.100 0.000 1.028 167 M CA -0.567 54.693 55.300 -0.067 0.000 0.921 167 M CB 2.022 34.584 32.600 -0.063 0.000 1.601 167 M HN 0.618 nan 8.290 nan 0.000 0.440 168 L N 4.813 125.930 121.223 -0.178 0.000 2.292 168 L HA 0.593 4.888 4.340 -0.075 0.000 0.284 168 L C -1.124 175.622 176.870 -0.207 0.000 1.065 168 L CA -0.190 54.512 54.840 -0.231 0.000 0.806 168 L CB 0.695 42.481 42.059 -0.456 0.000 1.175 168 L HN 0.490 nan 8.230 nan 0.000 0.431 169 I N 4.385 124.905 120.570 -0.085 0.000 2.465 169 I HA 0.830 4.955 4.170 -0.075 0.000 0.291 169 I C 0.437 176.581 176.117 0.044 0.000 1.014 169 I CA -0.474 60.805 61.300 -0.034 0.000 1.093 169 I CB 0.825 38.818 38.000 -0.011 0.000 1.267 169 I HN 0.695 nan 8.210 nan 0.000 0.431 170 G N 6.781 115.566 108.800 -0.025 0.000 2.451 170 G HA2 0.582 4.497 3.960 -0.075 0.000 0.292 170 G HA3 0.582 4.497 3.960 -0.075 0.000 0.292 170 G C -3.371 171.483 174.900 -0.076 0.000 1.427 170 G CA -0.649 44.458 45.100 0.013 0.000 0.792 170 G HN 0.313 nan 8.290 nan 0.000 0.498 171 P HA 0.288 nan 4.420 nan 0.000 0.274 171 P C -0.832 176.487 177.300 0.032 0.000 1.246 171 P CA 0.251 63.305 63.100 -0.076 0.000 0.795 171 P CB 0.601 32.251 31.700 -0.082 0.000 1.006 172 D N -2.655 117.768 120.400 0.038 0.000 2.718 172 D HA -0.134 4.461 4.640 -0.075 0.000 0.242 172 D C 0.035 176.392 176.300 0.095 0.000 1.123 172 D CA 1.046 55.094 54.000 0.079 0.000 0.690 172 D CB -1.670 39.198 40.800 0.113 0.000 1.059 172 D HN 0.582 nan 8.370 nan 0.000 0.429 173 A N 0.694 123.556 122.820 0.070 0.000 2.282 173 A HA 0.657 4.932 4.320 -0.075 0.000 0.319 173 A C -1.125 176.516 177.584 0.095 0.000 1.121 173 A CA -1.066 51.011 52.037 0.066 0.000 0.836 173 A CB 1.149 20.177 19.000 0.047 0.000 1.146 173 A HN -0.039 nan 8.150 nan 0.000 0.494 174 P HA 0.091 nan 4.420 nan 0.000 0.231 174 P C -0.130 177.240 177.300 0.116 0.000 1.168 174 P CA 0.957 64.127 63.100 0.116 0.000 0.779 174 P CB 0.126 31.906 31.700 0.133 0.000 0.844 175 I N 0.464 121.106 120.570 0.120 0.000 2.437 175 I HA 0.208 4.333 4.170 -0.075 0.000 0.279 175 I C -0.565 175.605 176.117 0.089 0.000 1.028 175 I CA -0.843 60.533 61.300 0.127 0.000 1.142 175 I CB 2.236 40.363 38.000 0.212 0.000 1.266 175 I HN -0.373 nan 8.210 nan 0.000 0.461 176 V N 6.104 126.054 119.914 0.060 0.000 2.459 176 V HA 0.373 4.448 4.120 -0.075 0.000 0.295 176 V C -0.093 176.039 176.094 0.064 0.000 1.029 176 V CA -0.690 61.673 62.300 0.105 0.000 0.874 176 V CB 1.453 33.332 31.823 0.092 0.000 0.985 176 V HN 0.318 nan 8.190 nan 0.000 0.438 177 F N 2.553 122.519 119.950 0.027 0.000 2.543 177 F HA 0.169 4.653 4.527 -0.072 0.000 0.375 177 F C 1.214 177.039 175.800 0.043 0.000 1.075 177 F CA 0.048 58.074 58.000 0.044 0.000 1.225 177 F CB 0.309 39.309 39.000 -0.000 0.000 1.099 177 F HN 0.509 nan 8.300 nan 0.000 0.561 178 E N 2.550 122.843 120.200 0.155 0.000 1.893 178 E HA 0.082 4.387 4.350 -0.075 0.000 0.269 178 E C 0.692 177.386 176.600 0.158 0.000 1.129 178 E CA -0.154 56.324 56.400 0.130 0.000 0.904 178 E CB 0.501 30.263 29.700 0.103 0.000 1.077 178 E HN 0.643 nan 8.360 nan 0.000 0.407 179 S N 2.765 118.549 115.700 0.139 0.000 2.399 179 S HA -0.149 4.276 4.470 -0.075 0.000 0.231 179 S C 1.375 176.032 174.600 0.095 0.000 1.022 179 S CA 1.076 59.348 58.200 0.121 0.000 0.983 179 S CB 0.092 63.326 63.200 0.057 0.000 0.803 179 S HN 0.403 nan 8.310 nan 0.000 0.480 180 K N 0.336 120.784 120.400 0.080 0.000 2.393 180 K HA 0.249 4.524 4.320 -0.075 0.000 0.193 180 K C 0.158 176.808 176.600 0.083 0.000 1.026 180 K CA 0.041 56.367 56.287 0.065 0.000 1.064 180 K CB 0.163 32.688 32.500 0.042 0.000 0.833 180 K HN 0.275 nan 8.250 nan 0.000 0.521 181 L N 3.790 125.076 121.223 0.106 0.000 2.389 181 L HA 0.183 4.478 4.340 -0.075 0.000 0.265 181 L C -0.486 176.447 176.870 0.106 0.000 1.167 181 L CA -0.181 54.722 54.840 0.105 0.000 1.045 181 L CB -0.204 41.931 42.059 0.127 0.000 1.351 181 L HN 0.167 nan 8.230 nan 0.000 0.419 182 R N 1.944 122.508 120.500 0.107 0.000 2.712 182 R HA 0.765 5.060 4.340 -0.075 0.000 0.272 182 R C -1.149 175.234 176.300 0.138 0.000 1.032 182 R CA -0.950 55.240 56.100 0.150 0.000 0.874 182 R CB 1.627 32.053 30.300 0.210 0.000 1.256 182 R HN 0.278 nan 8.270 nan 0.000 0.468 183 G N 0.273 109.185 108.800 0.185 0.000 2.746 183 G HA2 0.530 4.445 3.960 -0.075 0.000 0.297 183 G HA3 0.530 4.445 3.960 -0.075 0.000 0.297 183 G C -1.487 173.551 174.900 0.228 0.000 1.426 183 G CA -0.494 44.726 45.100 0.200 0.000 0.989 183 G HN 0.435 nan 8.290 nan 0.000 0.520 184 S N -0.594 115.195 115.700 0.149 0.000 2.600 184 S HA 0.765 5.190 4.470 -0.075 0.000 0.300 184 S C -1.249 173.458 174.600 0.178 0.000 1.087 184 S CA -0.587 57.699 58.200 0.142 0.000 0.965 184 S CB 1.834 65.062 63.200 0.047 0.000 1.089 184 S HN 0.844 nan 8.310 nan 0.000 0.496 185 H N 0.887 119.990 119.070 0.055 0.000 2.966 185 H HA 0.620 5.131 4.556 -0.075 0.000 0.347 185 H C -1.336 173.967 175.328 -0.041 0.000 1.048 185 H CA -0.421 55.660 56.048 0.055 0.000 1.295 185 H CB 0.618 30.464 29.762 0.140 0.000 1.744 185 H HN 0.468 nan 8.280 nan 0.000 0.513 186 M N 3.742 123.062 119.600 -0.467 0.000 2.484 186 M HA 0.760 5.195 4.480 -0.075 0.000 0.289 186 M C -1.359 174.723 176.300 -0.365 0.000 1.206 186 M CA -0.825 54.278 55.300 -0.328 0.000 0.892 186 M CB 2.507 34.962 32.600 -0.243 0.000 1.712 186 M HN 0.733 nan 8.290 nan 0.000 0.462 187 A N 0.739 123.440 122.820 -0.198 0.000 2.608 187 A HA 0.576 4.851 4.320 -0.075 0.000 0.292 187 A C -2.007 175.558 177.584 -0.032 0.000 1.066 187 A CA -0.662 51.312 52.037 -0.105 0.000 0.676 187 A CB 1.209 20.185 19.000 -0.040 0.000 1.277 187 A HN 0.912 nan 8.150 nan 0.000 0.413 188 H N 0.734 119.734 119.070 -0.117 0.000 2.820 188 H HA 0.569 5.080 4.556 -0.075 0.000 0.278 188 H C -0.418 174.812 175.328 -0.164 0.000 1.142 188 H CA 0.380 56.327 56.048 -0.169 0.000 1.346 188 H CB 0.395 30.065 29.762 -0.154 0.000 1.438 188 H HN 1.112 nan 8.280 nan 0.000 0.473 189 V N 2.884 122.527 119.914 -0.452 0.000 3.078 189 V HA 0.398 4.473 4.120 -0.075 0.000 0.311 189 V C -0.887 174.893 176.094 -0.523 0.000 1.138 189 V CA -1.070 60.987 62.300 -0.404 0.000 1.007 189 V CB 1.808 33.582 31.823 -0.082 0.000 1.045 189 V HN 0.629 nan 8.190 nan 0.000 0.432 190 Y N 1.645 121.790 120.300 -0.259 0.000 2.696 190 Y HA 0.294 4.799 4.550 -0.075 0.000 0.378 190 Y C 1.205 177.170 175.900 0.108 0.000 1.012 190 Y CA -0.557 57.363 58.100 -0.300 0.000 1.396 190 Y CB 0.441 38.630 38.460 -0.451 0.000 1.415 190 Y HN 0.918 nan 8.280 nan 0.000 0.569 191 D N 0.397 120.980 120.400 0.305 0.000 2.162 191 D HA -0.099 4.496 4.640 -0.075 0.000 0.205 191 D C 0.147 176.768 176.300 0.534 0.000 0.964 191 D CA 0.773 54.997 54.000 0.374 0.000 0.847 191 D CB 0.293 41.291 40.800 0.331 0.000 0.988 191 D HN 0.258 nan 8.370 nan 0.000 0.480 192 F N 0.575 120.783 119.950 0.429 0.000 2.651 192 F HA 0.434 4.917 4.527 -0.074 0.000 0.329 192 F C -1.932 174.155 175.800 0.478 0.000 1.186 192 F CA -0.949 57.282 58.000 0.385 0.000 1.046 192 F CB 1.113 40.294 39.000 0.303 0.000 1.296 192 F HN 0.004 nan 8.300 nan 0.000 0.497 193 Y N 2.146 122.361 120.300 -0.141 0.000 2.689 193 Y HA 0.618 5.123 4.550 -0.075 0.000 0.333 193 Y C -1.714 174.083 175.900 -0.173 0.000 1.208 193 Y CA -1.517 56.573 58.100 -0.017 0.000 1.055 193 Y CB 1.567 40.111 38.460 0.140 0.000 1.304 193 Y HN 0.358 nan 8.280 nan 0.000 0.455 194 K N 2.194 122.592 120.400 -0.004 0.000 2.562 194 K HA 0.276 4.551 4.320 -0.075 0.000 0.206 194 K C -2.436 174.147 176.600 -0.027 0.000 1.033 194 K CA -1.528 54.690 56.287 -0.116 0.000 1.029 194 K CB 1.433 33.903 32.500 -0.050 0.000 1.393 194 K HN 0.514 nan 8.250 nan 0.000 0.539 195 P HA -0.025 nan 4.420 nan 0.000 0.245 195 P C -0.217 177.068 177.300 -0.026 0.000 1.203 195 P CA 0.249 63.388 63.100 0.066 0.000 0.792 195 P CB 0.299 32.103 31.700 0.173 0.000 0.997 196 N N 1.056 119.664 118.700 -0.152 0.000 2.500 196 N HA 0.098 4.793 4.740 -0.075 0.000 0.236 196 N C 0.869 176.286 175.510 -0.156 0.000 1.022 196 N CA -0.261 52.675 53.050 -0.191 0.000 0.935 196 N CB 0.414 38.656 38.487 -0.410 0.000 1.147 196 N HN -0.235 nan 8.380 nan 0.000 0.512 197 L N 2.958 124.142 121.223 -0.065 0.000 2.265 197 L HA 0.000 4.295 4.340 -0.075 0.000 0.215 197 L C 1.995 178.865 176.870 0.000 0.000 1.117 197 L CA 1.192 56.018 54.840 -0.023 0.000 0.782 197 L CB -0.686 41.367 42.059 -0.011 0.000 0.914 197 L HN 0.660 nan 8.230 nan 0.000 0.441 198 A N -1.892 120.915 122.820 -0.021 0.000 2.251 198 A HA 0.280 4.555 4.320 -0.075 0.000 0.209 198 A C 0.978 178.601 177.584 0.066 0.000 1.187 198 A CA 0.651 52.704 52.037 0.027 0.000 0.823 198 A CB -0.309 18.698 19.000 0.012 0.000 0.846 198 A HN 0.389 nan 8.150 nan 0.000 0.486 199 S N -2.124 113.549 115.700 -0.044 0.000 2.588 199 S HA 0.449 4.874 4.470 -0.075 0.000 0.275 199 S C 0.002 174.449 174.600 -0.255 0.000 1.130 199 S CA -0.516 57.599 58.200 -0.142 0.000 0.855 199 S CB 1.251 64.273 63.200 -0.295 0.000 1.116 199 S HN 0.100 nan 8.310 nan 0.000 0.472 200 E N 0.413 120.407 120.200 -0.342 0.000 2.481 200 E HA 0.040 4.345 4.350 -0.075 0.000 0.195 200 E C -0.043 176.496 176.600 -0.101 0.000 1.047 200 E CA 0.162 56.405 56.400 -0.263 0.000 0.867 200 E CB -0.058 29.431 29.700 -0.351 0.000 0.858 200 E HN 0.771 nan 8.360 nan 0.000 0.513 201 Y N 1.501 121.671 120.300 -0.217 0.000 2.442 201 Y HA 0.304 4.808 4.550 -0.075 0.000 0.330 201 Y C -2.369 173.334 175.900 -0.328 0.000 1.129 201 Y CA -2.295 55.588 58.100 -0.362 0.000 1.365 201 Y CB 0.276 38.545 38.460 -0.318 0.000 1.233 201 Y HN -0.167 nan 8.280 nan 0.000 0.529 202 P HA 0.245 nan 4.420 nan 0.000 0.283 202 P C -1.034 176.069 177.300 -0.329 0.000 1.271 202 P CA -0.696 62.154 63.100 -0.417 0.000 0.841 202 P CB 2.202 33.365 31.700 -0.895 0.000 1.122 203 V N 1.671 121.235 119.914 -0.583 0.000 2.461 203 V HA 0.227 4.302 4.120 -0.075 0.000 0.275 203 V C 0.306 176.128 176.094 -0.455 0.000 1.047 203 V CA -0.206 61.765 62.300 -0.549 0.000 0.955 203 V CB 1.170 32.505 31.823 -0.812 0.000 0.988 203 V HN 0.241 nan 8.190 nan 0.000 0.471 204 V N 3.880 123.697 119.914 -0.162 0.000 2.604 204 V HA 0.477 4.552 4.120 -0.075 0.000 0.305 204 V C -0.467 175.695 176.094 0.113 0.000 1.043 204 V CA -0.632 61.703 62.300 0.058 0.000 0.888 204 V CB 2.116 34.035 31.823 0.159 0.000 0.995 204 V HN 0.858 nan 8.190 nan 0.000 0.429 205 D N 3.018 123.537 120.400 0.199 0.000 2.432 205 D HA 0.324 4.919 4.640 -0.075 0.000 0.265 205 D C 1.144 177.545 176.300 0.167 0.000 1.160 205 D CA 0.105 54.207 54.000 0.170 0.000 0.911 205 D CB 1.634 42.558 40.800 0.206 0.000 1.052 205 D HN 0.614 nan 8.370 nan 0.000 0.508 206 G N 3.367 112.246 108.800 0.131 0.000 2.440 206 G HA2 -0.316 3.599 3.960 -0.075 0.000 0.218 206 G HA3 -0.316 3.599 3.960 -0.075 0.000 0.218 206 G C 1.410 176.373 174.900 0.105 0.000 1.154 206 G CA 1.011 46.183 45.100 0.120 0.000 0.767 206 G HN 0.507 nan 8.290 nan 0.000 0.552 207 K N 0.243 120.699 120.400 0.093 0.000 2.015 207 K HA -0.091 4.184 4.320 -0.075 0.000 0.216 207 K C 2.373 179.032 176.600 0.097 0.000 1.052 207 K CA 1.512 57.850 56.287 0.086 0.000 0.937 207 K CB -0.571 31.975 32.500 0.078 0.000 0.719 207 K HN 0.347 nan 8.250 nan 0.000 0.446 208 L N 1.551 122.842 121.223 0.114 0.000 2.093 208 L HA -0.146 4.149 4.340 -0.075 0.000 0.208 208 L C 2.828 179.776 176.870 0.130 0.000 1.085 208 L CA 1.654 56.564 54.840 0.118 0.000 0.755 208 L CB -0.413 41.729 42.059 0.139 0.000 0.904 208 L HN 0.526 nan 8.230 nan 0.000 0.435 209 S N -1.185 114.613 115.700 0.163 0.000 2.368 209 S HA -0.232 4.193 4.470 -0.075 0.000 0.225 209 S C 1.887 176.568 174.600 0.135 0.000 1.030 209 S CA 0.766 59.083 58.200 0.195 0.000 0.999 209 S CB -0.247 63.094 63.200 0.234 0.000 0.844 209 S HN 0.399 nan 8.310 nan 0.000 0.459 210 Q N 1.168 121.022 119.800 0.090 0.000 2.046 210 Q HA -0.028 4.267 4.340 -0.075 0.000 0.200 210 Q C 2.509 178.516 176.000 0.011 0.000 0.975 210 Q CA 2.047 57.882 55.803 0.053 0.000 0.836 210 Q CB -1.545 27.221 28.738 0.047 0.000 0.896 210 Q HN 0.681 nan 8.270 nan 0.000 0.428 211 T N 0.658 115.203 114.554 -0.015 0.000 2.699 211 T HA -0.185 4.120 4.350 -0.075 0.000 0.268 211 T C 2.060 176.605 174.700 -0.259 0.000 1.036 211 T CA 1.472 63.461 62.100 -0.184 0.000 1.147 211 T CB -0.406 68.439 68.868 -0.039 0.000 0.862 211 T HN 0.327 nan 8.240 nan 0.000 0.446 212 C N 0.031 119.309 119.300 -0.037 0.000 2.446 212 C HA 0.016 4.431 4.460 -0.075 0.000 0.277 212 C C 2.374 177.406 174.990 0.070 0.000 1.275 212 C CA -0.014 59.036 59.018 0.054 0.000 1.727 212 C CB -1.169 26.689 27.740 0.197 0.000 2.010 212 C HN 0.650 nan 8.230 nan 0.000 0.486 213 Y N 1.095 121.335 120.300 -0.100 0.000 2.133 213 Y HA -0.096 4.408 4.550 -0.076 0.000 0.287 213 Y C 2.171 177.951 175.900 -0.201 0.000 1.134 213 Y CA 1.407 59.324 58.100 -0.305 0.000 1.133 213 Y CB -0.483 37.718 38.460 -0.431 0.000 0.987 213 Y HN 0.082 nan 8.280 nan 0.000 0.502 214 L N 0.197 121.394 121.223 -0.043 0.000 2.042 214 L HA -0.276 4.019 4.340 -0.075 0.000 0.210 214 L C 2.511 179.233 176.870 -0.248 0.000 1.076 214 L CA 1.847 56.612 54.840 -0.125 0.000 0.749 214 L CB -1.125 40.916 42.059 -0.030 0.000 0.893 214 L HN 0.370 nan 8.230 nan 0.000 0.432 215 M N -1.627 117.720 119.600 -0.422 0.000 2.108 215 M HA -0.257 4.178 4.480 -0.075 0.000 0.261 215 M C 2.289 178.354 176.300 -0.392 0.000 1.066 215 M CA 1.977 57.054 55.300 -0.370 0.000 1.107 215 M CB -0.437 31.942 32.600 -0.367 0.000 1.356 215 M HN 0.336 nan 8.290 nan 0.000 0.406 216 A N 0.115 122.740 122.820 -0.324 0.000 1.873 216 A HA -0.162 4.113 4.320 -0.075 0.000 0.215 216 A C 2.035 179.585 177.584 -0.056 0.000 1.186 216 A CA 1.354 53.272 52.037 -0.199 0.000 0.616 216 A CB -0.848 18.314 19.000 0.271 0.000 0.823 216 A HN 0.439 nan 8.150 nan 0.000 0.442 217 L N 0.337 121.415 121.223 -0.241 0.000 1.989 217 L HA -0.201 4.094 4.340 -0.075 0.000 0.211 217 L C 1.750 178.473 176.870 -0.245 0.000 1.071 217 L CA 2.725 57.252 54.840 -0.523 0.000 0.749 217 L CB -0.816 40.778 42.059 -0.774 0.000 0.890 217 L HN 0.361 nan 8.230 nan 0.000 0.431 218 D N -0.949 119.366 120.400 -0.141 0.000 2.116 218 D HA -0.221 4.374 4.640 -0.075 0.000 0.193 218 D C 2.368 178.669 176.300 0.002 0.000 0.998 218 D CA 1.666 55.658 54.000 -0.014 0.000 0.836 218 D CB -0.336 40.491 40.800 0.046 0.000 0.951 218 D HN 0.460 nan 8.370 nan 0.000 0.449 219 S N -0.692 114.974 115.700 -0.056 0.000 2.357 219 S HA -0.126 4.299 4.470 -0.075 0.000 0.221 219 S C 2.295 176.968 174.600 0.121 0.000 1.031 219 S CA 1.127 59.313 58.200 -0.023 0.000 0.982 219 S CB -0.531 62.637 63.200 -0.054 0.000 0.853 219 S HN 0.355 nan 8.310 nan 0.000 0.458 220 C N 0.752 120.184 119.300 0.221 0.000 2.398 220 C HA -0.065 4.350 4.460 -0.075 0.000 0.276 220 C C 2.363 177.492 174.990 0.232 0.000 1.222 220 C CA 1.063 60.268 59.018 0.312 0.000 1.746 220 C CB -1.810 26.193 27.740 0.438 0.000 2.039 220 C HN 0.789 nan 8.230 nan 0.000 0.470 221 Y N 2.155 122.452 120.300 -0.005 0.000 2.145 221 Y HA -0.183 4.322 4.550 -0.076 0.000 0.286 221 Y C 2.608 178.467 175.900 -0.068 0.000 1.145 221 Y CA 2.090 60.158 58.100 -0.053 0.000 1.148 221 Y CB -0.613 37.797 38.460 -0.085 0.000 0.981 221 Y HN 0.271 nan 8.280 nan 0.000 0.507 222 K N -0.926 119.415 120.400 -0.098 0.000 2.032 222 K HA -0.256 4.019 4.320 -0.075 0.000 0.209 222 K C 1.984 178.455 176.600 -0.214 0.000 1.048 222 K CA 1.995 58.142 56.287 -0.232 0.000 0.927 222 K CB -0.523 31.827 32.500 -0.250 0.000 0.712 222 K HN 0.450 nan 8.250 nan 0.000 0.441 223 H N 0.514 119.577 119.070 -0.012 0.000 2.353 223 H HA -0.137 4.374 4.556 -0.075 0.000 0.300 223 H C 2.136 177.450 175.328 -0.025 0.000 1.090 223 H CA 1.430 57.481 56.048 0.005 0.000 1.327 223 H CB -0.276 29.519 29.762 0.055 0.000 1.383 223 H HN 0.193 nan 8.280 nan 0.000 0.508 224 L N 0.659 121.915 121.223 0.056 0.000 2.017 224 L HA -0.124 4.171 4.340 -0.075 0.000 0.208 224 L C 2.480 179.244 176.870 -0.176 0.000 1.073 224 L CA 1.324 56.127 54.840 -0.061 0.000 0.745 224 L CB -1.046 40.948 42.059 -0.109 0.000 0.894 224 L HN 0.195 nan 8.230 nan 0.000 0.432 225 C N 0.241 119.356 119.300 -0.309 0.000 2.413 225 C HA -0.157 4.258 4.460 -0.075 0.000 0.276 225 C C 2.574 177.560 174.990 -0.007 0.000 1.236 225 C CA 1.036 59.912 59.018 -0.236 0.000 1.735 225 C CB -1.473 26.053 27.740 -0.356 0.000 2.031 225 C HN 0.645 nan 8.230 nan 0.000 0.474 226 N N 1.134 119.822 118.700 -0.019 0.000 2.069 226 N HA -0.114 4.581 4.740 -0.075 0.000 0.191 226 N C 1.755 177.305 175.510 0.066 0.000 1.031 226 N CA 1.162 54.232 53.050 0.033 0.000 0.852 226 N CB -0.430 38.083 38.487 0.043 0.000 1.018 226 N HN 0.494 nan 8.380 nan 0.000 0.423 227 K N 0.572 121.016 120.400 0.073 0.000 2.032 227 K HA -0.110 4.165 4.320 -0.075 0.000 0.209 227 K C 2.007 178.670 176.600 0.106 0.000 1.048 227 K CA 0.622 56.955 56.287 0.076 0.000 0.927 227 K CB -0.853 31.692 32.500 0.074 0.000 0.712 227 K HN 0.200 nan 8.250 nan 0.000 0.441 228 F N 2.303 122.239 119.950 -0.024 0.000 2.095 228 F HA -0.211 4.271 4.527 -0.076 0.000 0.298 228 F C 2.428 178.258 175.800 0.049 0.000 1.104 228 F CA 1.684 59.702 58.000 0.030 0.000 1.232 228 F CB -0.132 38.915 39.000 0.079 0.000 0.987 228 F HN 0.164 nan 8.300 nan 0.000 0.475 229 E N 0.041 120.349 120.200 0.179 0.000 2.085 229 E HA -0.260 4.045 4.350 -0.075 0.000 0.194 229 E C 2.164 178.744 176.600 -0.034 0.000 0.994 229 E CA 1.526 57.964 56.400 0.063 0.000 0.801 229 E CB -0.034 29.718 29.700 0.087 0.000 0.743 229 E HN 0.441 nan 8.360 nan 0.000 0.453 230 K N -0.085 120.304 120.400 -0.018 0.000 2.057 230 K HA -0.147 4.128 4.320 -0.075 0.000 0.206 230 K C 2.080 178.634 176.600 -0.075 0.000 1.050 230 K CA 0.709 56.975 56.287 -0.034 0.000 0.935 230 K CB -0.013 32.482 32.500 -0.009 0.000 0.715 230 K HN 0.070 nan 8.250 nan 0.000 0.439 231 L N 1.502 122.657 121.223 -0.113 0.000 2.005 231 L HA -0.125 4.170 4.340 -0.075 0.000 0.207 231 L C 1.663 178.400 176.870 -0.221 0.000 1.072 231 L CA 1.897 56.649 54.840 -0.146 0.000 0.744 231 L CB -0.478 41.494 42.059 -0.146 0.000 0.895 231 L HN 0.187 nan 8.230 nan 0.000 0.433 232 E N -1.705 118.250 120.200 -0.409 0.000 2.498 232 E HA 0.207 4.512 4.350 -0.075 0.000 0.203 232 E C 0.988 177.430 176.600 -0.262 0.000 1.013 232 E CA 0.524 56.672 56.400 -0.420 0.000 0.927 232 E CB 0.418 29.643 29.700 -0.792 0.000 1.012 232 E HN 0.497 nan 8.360 nan 0.000 0.482 233 G N 3.071 111.754 108.800 -0.195 0.000 2.179 233 G HA2 -0.319 3.597 3.960 -0.075 0.000 0.257 233 G HA3 -0.319 3.597 3.960 -0.075 0.000 0.257 233 G C 0.046 174.918 174.900 -0.047 0.000 1.010 233 G CA 1.184 46.230 45.100 -0.090 0.000 0.736 233 G HN 0.325 nan 8.290 nan 0.000 0.513 234 K N -0.944 119.435 120.400 -0.034 0.000 2.508 234 K HA 0.684 4.959 4.320 -0.075 0.000 0.260 234 K C -0.690 176.044 176.600 0.223 0.000 0.949 234 K CA -1.137 55.197 56.287 0.078 0.000 0.834 234 K CB 2.024 34.585 32.500 0.100 0.000 1.365 234 K HN 0.074 nan 8.250 nan 0.000 0.437 235 E N 1.512 121.823 120.200 0.184 0.000 2.344 235 E HA 0.065 4.370 4.350 -0.075 0.000 0.270 235 E C -1.123 175.626 176.600 0.248 0.000 1.021 235 E CA -0.466 56.051 56.400 0.196 0.000 0.887 235 E CB 0.481 30.227 29.700 0.077 0.000 0.997 235 E HN 0.398 nan 8.360 nan 0.000 0.429 236 F N 3.258 123.243 119.950 0.058 0.000 2.429 236 F HA 0.142 4.624 4.527 -0.076 0.000 0.348 236 F C 0.336 176.032 175.800 -0.172 0.000 1.109 236 F CA 0.270 58.103 58.000 -0.278 0.000 1.232 236 F CB 0.726 39.397 39.000 -0.549 0.000 1.157 236 F HN 0.415 nan 8.300 nan 0.000 0.564 237 S N 4.430 119.774 115.700 -0.593 0.000 2.685 237 S HA 0.388 4.813 4.470 -0.075 0.000 0.282 237 S C 0.441 174.787 174.600 -0.422 0.000 1.159 237 S CA -0.797 57.242 58.200 -0.268 0.000 0.833 237 S CB 1.086 64.181 63.200 -0.175 0.000 1.151 237 S HN 0.545 nan 8.310 nan 0.000 0.485 238 I N 2.030 122.537 120.570 -0.105 0.000 2.381 238 I HA -0.158 3.967 4.170 -0.075 0.000 0.255 238 I C 1.856 177.939 176.117 -0.056 0.000 1.140 238 I CA 1.236 62.522 61.300 -0.025 0.000 1.404 238 I CB -0.852 36.942 38.000 -0.344 0.000 1.075 238 I HN 0.613 nan 8.210 nan 0.000 0.433 239 N N 0.262 118.820 118.700 -0.237 0.000 2.459 239 N HA -0.106 4.589 4.740 -0.075 0.000 0.181 239 N C 1.001 176.369 175.510 -0.236 0.000 1.046 239 N CA 0.892 53.834 53.050 -0.180 0.000 0.904 239 N CB -0.258 38.145 38.487 -0.140 0.000 0.964 239 N HN 0.445 nan 8.380 nan 0.000 0.444 240 D N 0.112 120.205 120.400 -0.513 0.000 2.340 240 D HA 0.125 4.720 4.640 -0.075 0.000 0.220 240 D C 0.208 176.310 176.300 -0.331 0.000 1.039 240 D CA 0.195 53.859 54.000 -0.560 0.000 0.866 240 D CB 0.550 40.687 40.800 -1.105 0.000 0.913 240 D HN 0.129 nan 8.370 nan 0.000 0.523 241 A N 0.271 122.959 122.820 -0.220 0.000 2.401 241 A HA 0.327 4.602 4.320 -0.075 0.000 0.310 241 A C 0.439 177.911 177.584 -0.187 0.000 1.075 241 A CA -0.685 51.235 52.037 -0.196 0.000 0.746 241 A CB 1.831 20.545 19.000 -0.476 0.000 1.277 241 A HN -0.222 nan 8.150 nan 0.000 0.425 242 D N -0.389 119.879 120.400 -0.220 0.000 2.183 242 D HA 0.059 4.654 4.640 -0.075 0.000 0.205 242 D C -0.645 175.220 176.300 -0.725 0.000 0.962 242 D CA 1.928 55.697 54.000 -0.385 0.000 0.849 242 D CB 0.177 40.818 40.800 -0.266 0.000 0.978 242 D HN 0.575 nan 8.370 nan 0.000 0.488 243 Y N -1.153 119.067 120.300 -0.133 0.000 2.492 243 Y HA 0.361 4.856 4.550 -0.091 0.000 0.346 243 Y C -0.861 174.867 175.900 -0.286 0.000 0.997 243 Y CA -1.061 56.976 58.100 -0.106 0.000 1.025 243 Y CB 1.664 40.081 38.460 -0.071 0.000 1.263 243 Y HN -0.322 nan 8.280 nan 0.000 0.454 244 F N 2.144 122.118 119.950 0.039 0.000 2.449 244 F HA 0.662 5.144 4.527 -0.076 0.000 0.342 244 F C -0.631 175.031 175.800 -0.229 0.000 1.127 244 F CA -1.064 56.862 58.000 -0.122 0.000 0.975 244 F CB 1.528 40.544 39.000 0.027 0.000 1.146 244 F HN 0.051 nan 8.300 nan 0.000 0.444 245 V N 4.231 123.978 119.914 -0.278 0.000 2.555 245 V HA 0.525 4.600 4.120 -0.075 0.000 0.302 245 V C -0.665 175.195 176.094 -0.390 0.000 1.038 245 V CA -1.012 61.169 62.300 -0.198 0.000 0.887 245 V CB 1.602 33.366 31.823 -0.099 0.000 0.991 245 V HN 0.482 nan 8.190 nan 0.000 0.434 246 F N 0.977 120.996 119.950 0.116 0.000 2.577 246 F HA 0.501 4.982 4.527 -0.076 0.000 0.318 246 F C 0.261 176.147 175.800 0.143 0.000 1.065 246 F CA -1.035 57.092 58.000 0.212 0.000 0.929 246 F CB 1.193 40.346 39.000 0.255 0.000 1.237 246 F HN 0.651 nan 8.300 nan 0.000 0.468 247 H N 0.610 119.852 119.070 0.288 0.000 3.125 247 H HA 0.178 4.689 4.556 -0.075 0.000 0.310 247 H C -0.613 174.808 175.328 0.155 0.000 0.980 247 H CA 0.156 56.308 56.048 0.173 0.000 1.422 247 H CB 0.476 30.373 29.762 0.225 0.000 1.432 247 H HN 0.433 nan 8.280 nan 0.000 0.577 248 S N 7.974 123.504 115.700 -0.284 0.000 2.204 248 S HA 0.150 4.575 4.470 -0.075 0.000 0.178 248 S C -1.874 172.492 174.600 -0.390 0.000 1.493 248 S CA -0.748 57.287 58.200 -0.276 0.000 1.266 248 S CB 0.948 64.091 63.200 -0.096 0.000 1.232 248 S HN 0.694 nan 8.310 nan 0.000 0.406 249 P HA -0.046 nan 4.420 nan 0.000 0.217 249 P C -0.129 177.096 177.300 -0.125 0.000 1.150 249 P CA 1.340 64.215 63.100 -0.376 0.000 0.832 249 P CB -0.115 31.403 31.700 -0.303 0.000 0.787 250 Y N -4.131 116.031 120.300 -0.230 0.000 2.597 250 Y HA 0.488 4.993 4.550 -0.074 0.000 0.340 250 Y C 1.016 176.838 175.900 -0.130 0.000 1.097 250 Y CA -1.410 56.593 58.100 -0.161 0.000 1.037 250 Y CB -0.521 37.857 38.460 -0.138 0.000 1.305 250 Y HN -0.350 nan 8.280 nan 0.000 0.463 251 N N 1.088 119.784 118.700 -0.006 0.000 2.244 251 N HA -0.204 4.491 4.740 -0.075 0.000 0.183 251 N C 1.445 176.909 175.510 -0.077 0.000 1.016 251 N CA 1.436 54.458 53.050 -0.046 0.000 0.866 251 N CB 0.143 38.640 38.487 0.017 0.000 0.980 251 N HN 0.777 nan 8.380 nan 0.000 0.430 252 K N 1.237 121.645 120.400 0.014 0.000 2.152 252 K HA -0.101 4.174 4.320 -0.075 0.000 0.206 252 K C 1.953 178.443 176.600 -0.182 0.000 1.048 252 K CA 0.722 57.004 56.287 -0.008 0.000 0.933 252 K CB -0.575 32.027 32.500 0.170 0.000 0.721 252 K HN 0.204 nan 8.250 nan 0.000 0.447 253 L N -0.258 120.648 121.223 -0.527 0.000 2.156 253 L HA -0.018 4.277 4.340 -0.075 0.000 0.208 253 L C 1.787 178.398 176.870 -0.431 0.000 1.095 253 L CA 1.165 55.625 54.840 -0.633 0.000 0.770 253 L CB -0.236 41.133 42.059 -1.149 0.000 0.914 253 L HN 0.018 nan 8.230 nan 0.000 0.439 254 V N -0.260 119.445 119.914 -0.349 0.000 2.295 254 V HA -0.335 3.740 4.120 -0.075 0.000 0.246 254 V C 2.526 178.503 176.094 -0.194 0.000 1.049 254 V CA 2.106 64.253 62.300 -0.255 0.000 1.024 254 V CB -0.801 30.990 31.823 -0.055 0.000 0.648 254 V HN 0.546 nan 8.190 nan 0.000 0.447 255 Q N -0.006 119.738 119.800 -0.093 0.000 2.061 255 Q HA -0.262 4.033 4.340 -0.075 0.000 0.204 255 Q C 2.342 178.263 176.000 -0.132 0.000 0.984 255 Q CA 1.804 57.528 55.803 -0.131 0.000 0.846 255 Q CB -0.307 28.263 28.738 -0.280 0.000 0.902 255 Q HN 0.596 nan 8.270 nan 0.000 0.421 256 K N 0.187 120.484 120.400 -0.172 0.000 2.097 256 K HA -0.077 4.198 4.320 -0.075 0.000 0.206 256 K C 2.375 178.870 176.600 -0.175 0.000 1.049 256 K CA 1.308 57.502 56.287 -0.155 0.000 0.933 256 K CB -0.041 32.373 32.500 -0.144 0.000 0.717 256 K HN 0.022 nan 8.250 nan 0.000 0.442 257 S N 0.852 116.388 115.700 -0.272 0.000 2.356 257 S HA -0.148 4.277 4.470 -0.075 0.000 0.223 257 S C 1.634 175.973 174.600 -0.435 0.000 1.032 257 S CA 1.212 59.190 58.200 -0.370 0.000 1.005 257 S CB -0.305 62.525 63.200 -0.618 0.000 0.867 257 S HN 0.318 nan 8.310 nan 0.000 0.449 258 F N 2.130 121.703 119.950 -0.628 0.000 2.186 258 F HA -0.039 4.446 4.527 -0.070 0.000 0.299 258 F C 2.298 177.995 175.800 -0.171 0.000 1.090 258 F CA 0.933 58.752 58.000 -0.301 0.000 1.307 258 F CB -0.371 38.598 39.000 -0.051 0.000 1.019 258 F HN 0.191 nan 8.300 nan 0.000 0.489 259 A N 0.482 123.203 122.820 -0.164 0.000 1.933 259 A HA -0.224 4.051 4.320 -0.075 0.000 0.218 259 A C 2.083 179.565 177.584 -0.169 0.000 1.175 259 A CA 1.718 53.652 52.037 -0.171 0.000 0.628 259 A CB -0.748 18.206 19.000 -0.077 0.000 0.814 259 A HN 0.411 nan 8.150 nan 0.000 0.444 260 R N 0.159 120.559 120.500 -0.166 0.000 2.120 260 R HA -0.008 4.287 4.340 -0.075 0.000 0.234 260 R C 1.743 177.939 176.300 -0.172 0.000 1.123 260 R CA 1.369 57.411 56.100 -0.097 0.000 0.975 260 R CB -0.714 29.533 30.300 -0.088 0.000 0.866 260 R HN 0.547 nan 8.270 nan 0.000 0.446 261 L N -0.413 120.569 121.223 -0.400 0.000 2.093 261 L HA -0.131 4.164 4.340 -0.075 0.000 0.208 261 L C 1.926 178.529 176.870 -0.444 0.000 1.085 261 L CA 0.562 55.024 54.840 -0.629 0.000 0.755 261 L CB -0.498 40.996 42.059 -0.941 0.000 0.904 261 L HN 0.208 nan 8.230 nan 0.000 0.435 262 L N -0.858 120.130 121.223 -0.393 0.000 2.046 262 L HA -0.254 4.041 4.340 -0.075 0.000 0.208 262 L C 2.581 179.414 176.870 -0.062 0.000 1.077 262 L CA 1.898 56.638 54.840 -0.167 0.000 0.747 262 L CB -1.264 40.779 42.059 -0.027 0.000 0.896 262 L HN 0.277 nan 8.230 nan 0.000 0.432 263 Y N 1.517 121.697 120.300 -0.200 0.000 2.128 263 Y HA -0.270 4.235 4.550 -0.076 0.000 0.284 263 Y C 2.574 178.334 175.900 -0.234 0.000 1.154 263 Y CA 1.710 59.561 58.100 -0.415 0.000 1.149 263 Y CB -0.432 37.890 38.460 -0.229 0.000 0.976 263 Y HN 0.262 nan 8.280 nan 0.000 0.505 264 N N 0.523 119.062 118.700 -0.268 0.000 2.061 264 N HA -0.203 4.492 4.740 -0.075 0.000 0.193 264 N C 1.361 176.769 175.510 -0.170 0.000 1.030 264 N CA 1.848 54.761 53.050 -0.228 0.000 0.856 264 N CB -0.485 38.034 38.487 0.053 0.000 1.023 264 N HN 0.466 nan 8.380 nan 0.000 0.424 265 D N 0.400 120.757 120.400 -0.072 0.000 2.123 265 D HA -0.137 4.458 4.640 -0.075 0.000 0.196 265 D C 1.712 177.942 176.300 -0.116 0.000 0.992 265 D CA 0.493 54.466 54.000 -0.045 0.000 0.833 265 D CB -0.560 40.227 40.800 -0.021 0.000 0.954 265 D HN 0.277 nan 8.370 nan 0.000 0.455 266 F N 1.261 121.011 119.950 -0.334 0.000 2.065 266 F HA -0.224 4.257 4.527 -0.076 0.000 0.298 266 F C 2.024 177.617 175.800 -0.345 0.000 1.112 266 F CA 1.384 59.156 58.000 -0.380 0.000 1.212 266 F CB -0.261 38.225 39.000 -0.858 0.000 0.975 266 F HN -0.092 nan 8.300 nan 0.000 0.476 267 L N 0.058 120.816 121.223 -0.774 0.000 2.187 267 L HA -0.186 4.109 4.340 -0.075 0.000 0.213 267 L C 1.972 178.547 176.870 -0.492 0.000 1.100 267 L CA 1.341 55.724 54.840 -0.761 0.000 0.765 267 L CB -0.547 41.140 42.059 -0.620 0.000 0.904 267 L HN 0.154 nan 8.230 nan 0.000 0.437 268 R N 0.051 120.343 120.500 -0.346 0.000 2.388 268 R HA 0.096 4.391 4.340 -0.075 0.000 0.247 268 R C -0.074 176.116 176.300 -0.184 0.000 0.931 268 R CA -0.092 55.876 56.100 -0.220 0.000 1.082 268 R CB -0.001 30.211 30.300 -0.147 0.000 1.135 268 R HN 0.337 nan 8.270 nan 0.000 0.525 269 N N 0.354 118.910 118.700 -0.240 0.000 2.707 269 N HA -0.267 4.428 4.740 -0.075 0.000 0.253 269 N C -0.510 174.958 175.510 -0.069 0.000 0.998 269 N CA 0.723 53.685 53.050 -0.147 0.000 0.751 269 N CB -1.083 37.330 38.487 -0.124 0.000 0.920 269 N HN 0.345 nan 8.380 nan 0.000 0.539 270 A N 0.189 122.975 122.820 -0.057 0.000 2.313 270 A HA 0.554 4.829 4.320 -0.075 0.000 0.261 270 A C 1.436 179.017 177.584 -0.005 0.000 1.090 270 A CA 0.022 52.041 52.037 -0.031 0.000 0.807 270 A CB 0.352 19.332 19.000 -0.032 0.000 1.055 270 A HN 0.615 nan 8.150 nan 0.000 0.492 271 S N -0.097 115.596 115.700 -0.011 0.000 2.561 271 S HA -0.103 4.322 4.470 -0.075 0.000 0.225 271 S C 1.502 176.113 174.600 0.017 0.000 0.977 271 S CA 1.065 59.269 58.200 0.007 0.000 0.926 271 S CB -0.657 62.544 63.200 0.002 0.000 0.769 271 S HN 1.296 nan 8.310 nan 0.000 0.533 272 S N 1.150 116.840 115.700 -0.016 0.000 2.515 272 S HA 0.189 4.614 4.470 -0.075 0.000 0.231 272 S C 0.664 175.323 174.600 0.098 0.000 0.987 272 S CA -0.076 58.111 58.200 -0.022 0.000 0.936 272 S CB -0.594 62.492 63.200 -0.190 0.000 0.766 272 S HN 0.467 nan 8.310 nan 0.000 0.528 273 I N 4.509 125.145 120.570 0.110 0.000 2.291 273 I HA 0.325 4.450 4.170 -0.075 0.000 0.290 273 I C -0.102 176.113 176.117 0.163 0.000 1.050 273 I CA -0.996 60.415 61.300 0.186 0.000 1.245 273 I CB 0.263 38.401 38.000 0.231 0.000 1.405 273 I HN 0.301 nan 8.210 nan 0.000 0.478 274 D N 6.299 126.796 120.400 0.163 0.000 2.387 274 D HA 0.098 4.693 4.640 -0.075 0.000 0.251 274 D C 1.232 177.597 176.300 0.108 0.000 1.141 274 D CA -0.408 53.662 54.000 0.117 0.000 0.987 274 D CB 0.792 41.648 40.800 0.093 0.000 1.116 274 D HN 0.493 nan 8.370 nan 0.000 0.491 275 E N 0.766 121.014 120.200 0.079 0.000 2.164 275 E HA -0.413 3.892 4.350 -0.075 0.000 0.233 275 E C 1.838 178.473 176.600 0.058 0.000 1.073 275 E CA 2.301 58.740 56.400 0.065 0.000 0.941 275 E CB -1.385 28.341 29.700 0.043 0.000 0.820 275 E HN 0.575 nan 8.360 nan 0.000 0.486 276 A N 1.885 124.726 122.820 0.035 0.000 1.933 276 A HA 0.076 4.351 4.320 -0.075 0.000 0.218 276 A C 2.541 180.120 177.584 -0.008 0.000 1.175 276 A CA 2.680 54.722 52.037 0.008 0.000 0.628 276 A CB -0.718 18.276 19.000 -0.011 0.000 0.814 276 A HN 0.504 nan 8.150 nan 0.000 0.444 277 A N -0.319 122.514 122.820 0.022 0.000 1.873 277 A HA -0.132 4.143 4.320 -0.075 0.000 0.215 277 A C 2.121 179.750 177.584 0.074 0.000 1.186 277 A CA 1.716 53.755 52.037 0.004 0.000 0.616 277 A CB -0.456 18.617 19.000 0.123 0.000 0.823 277 A HN 0.480 nan 8.150 nan 0.000 0.442 278 K N -0.721 119.790 120.400 0.186 0.000 2.034 278 K HA -0.259 4.016 4.320 -0.075 0.000 0.214 278 K C 2.118 178.810 176.600 0.152 0.000 1.051 278 K CA 2.039 58.487 56.287 0.269 0.000 0.931 278 K CB -0.182 32.467 32.500 0.247 0.000 0.715 278 K HN 0.602 nan 8.250 nan 0.000 0.446 279 E N 0.765 121.011 120.200 0.077 0.000 2.110 279 E HA -0.162 4.143 4.350 -0.075 0.000 0.193 279 E C 1.753 178.342 176.600 -0.019 0.000 0.988 279 E CA 1.312 57.732 56.400 0.033 0.000 0.804 279 E CB 0.243 29.953 29.700 0.017 0.000 0.745 279 E HN 0.111 nan 8.360 nan 0.000 0.458 280 K N -0.562 119.784 120.400 -0.090 0.000 2.097 280 K HA -0.125 4.150 4.320 -0.075 0.000 0.205 280 K C 1.917 178.409 176.600 -0.180 0.000 1.050 280 K CA 1.106 57.282 56.287 -0.184 0.000 0.938 280 K CB -0.198 32.096 32.500 -0.344 0.000 0.718 280 K HN 0.282 nan 8.250 nan 0.000 0.442 281 F N 0.927 120.747 119.950 -0.218 0.000 2.473 281 F HA -0.073 4.408 4.527 -0.076 0.000 0.294 281 F C 2.410 178.017 175.800 -0.322 0.000 1.103 281 F CA 0.435 58.156 58.000 -0.465 0.000 1.442 281 F CB -0.073 38.039 39.000 -1.481 0.000 1.097 281 F HN -0.028 nan 8.300 nan 0.000 0.547 282 T N 1.018 115.585 114.554 0.021 0.000 2.685 282 T HA -0.188 4.117 4.350 -0.075 0.000 0.268 282 T C -0.666 174.064 174.700 0.049 0.000 1.034 282 T CA 1.499 63.683 62.100 0.140 0.000 1.149 282 T CB -1.422 67.531 68.868 0.141 0.000 0.860 282 T HN 0.112 nan 8.240 nan 0.000 0.449 283 P HA -0.080 nan 4.420 nan 0.000 0.222 283 P C 0.359 177.348 177.300 -0.519 0.000 1.142 283 P CA 1.105 63.990 63.100 -0.358 0.000 0.788 283 P CB -0.224 31.136 31.700 -0.567 0.000 0.767 284 Y N -1.655 118.688 120.300 0.073 0.000 2.458 284 Y HA 0.102 4.607 4.550 -0.074 0.000 0.256 284 Y C 2.284 178.311 175.900 0.212 0.000 1.159 284 Y CA 0.282 58.447 58.100 0.109 0.000 1.261 284 Y CB -0.765 37.752 38.460 0.095 0.000 1.119 284 Y HN 0.008 nan 8.280 nan 0.000 0.524 285 S N -0.534 115.366 115.700 0.333 0.000 2.442 285 S HA -0.178 4.247 4.470 -0.075 0.000 0.236 285 S C 1.868 176.581 174.600 0.189 0.000 1.007 285 S CA 1.188 59.606 58.200 0.363 0.000 0.965 285 S CB -0.653 62.760 63.200 0.354 0.000 0.773 285 S HN 0.424 nan 8.310 nan 0.000 0.504 286 S N 0.692 116.466 115.700 0.123 0.000 2.593 286 S HA 0.325 4.750 4.470 -0.075 0.000 0.217 286 S C 0.511 175.154 174.600 0.072 0.000 0.966 286 S CA -0.547 57.696 58.200 0.071 0.000 0.914 286 S CB -0.661 62.559 63.200 0.033 0.000 0.776 286 S HN 0.495 nan 8.310 nan 0.000 0.523 287 L N 3.396 124.688 121.223 0.114 0.000 2.416 287 L HA 0.277 4.572 4.340 -0.075 0.000 0.272 287 L C 0.933 177.837 176.870 0.057 0.000 1.161 287 L CA -0.559 54.333 54.840 0.087 0.000 0.845 287 L CB 0.842 42.971 42.059 0.118 0.000 1.119 287 L HN 0.366 nan 8.230 nan 0.000 0.464 288 S N 2.692 118.398 115.700 0.010 0.000 2.600 288 S HA 0.185 4.610 4.470 -0.075 0.000 0.265 288 S C 1.196 175.744 174.600 -0.088 0.000 1.325 288 S CA -0.733 57.454 58.200 -0.021 0.000 1.002 288 S CB 1.005 64.191 63.200 -0.023 0.000 0.921 288 S HN 0.616 nan 8.310 nan 0.000 0.554 289 L N 0.464 121.613 121.223 -0.122 0.000 2.013 289 L HA -0.180 4.115 4.340 -0.075 0.000 0.212 289 L C 2.396 178.855 176.870 -0.684 0.000 1.073 289 L CA 1.896 56.549 54.840 -0.311 0.000 0.753 289 L CB -0.657 41.303 42.059 -0.165 0.000 0.890 289 L HN 0.765 nan 8.230 nan 0.000 0.432 290 D N -0.199 119.996 120.400 -0.341 0.000 2.116 290 D HA -0.231 4.364 4.640 -0.075 0.000 0.193 290 D C 2.034 178.215 176.300 -0.199 0.000 0.998 290 D CA 1.525 55.404 54.000 -0.203 0.000 0.836 290 D CB -0.069 40.737 40.800 0.011 0.000 0.951 290 D HN 0.435 nan 8.370 nan 0.000 0.449 291 E N 0.454 120.570 120.200 -0.140 0.000 2.085 291 E HA -0.157 4.148 4.350 -0.075 0.000 0.194 291 E C 2.191 178.716 176.600 -0.126 0.000 0.994 291 E CA 1.399 57.751 56.400 -0.080 0.000 0.801 291 E CB -0.055 29.626 29.700 -0.032 0.000 0.743 291 E HN 0.234 nan 8.360 nan 0.000 0.453 292 S N 0.203 115.762 115.700 -0.235 0.000 2.419 292 S HA -0.223 4.202 4.470 -0.075 0.000 0.235 292 S C 1.860 176.334 174.600 -0.209 0.000 1.019 292 S CA 1.077 59.117 58.200 -0.267 0.000 0.982 292 S CB -0.688 62.366 63.200 -0.243 0.000 0.789 292 S HN 0.400 nan 8.310 nan 0.000 0.490 293 Y N 0.776 121.058 120.300 -0.029 0.000 2.395 293 Y HA 0.183 4.688 4.550 -0.075 0.000 0.293 293 Y C 2.611 178.494 175.900 -0.030 0.000 1.123 293 Y CA 0.496 58.580 58.100 -0.026 0.000 1.227 293 Y CB -0.198 38.270 38.460 0.013 0.000 1.012 293 Y HN 0.310 nan 8.280 nan 0.000 0.552 294 Q N 0.231 120.094 119.800 0.105 0.000 2.220 294 Q HA 0.113 4.408 4.340 -0.075 0.000 0.205 294 Q C 0.080 176.085 176.000 0.009 0.000 0.865 294 Q CA -0.202 55.636 55.803 0.059 0.000 0.960 294 Q CB 0.816 29.596 28.738 0.069 0.000 1.097 294 Q HN 0.044 nan 8.270 nan 0.000 0.493 295 S N -0.314 115.368 115.700 -0.030 0.000 2.411 295 S HA 0.234 4.659 4.470 -0.075 0.000 0.294 295 S C 0.835 175.387 174.600 -0.079 0.000 1.115 295 S CA -0.430 57.744 58.200 -0.043 0.000 1.071 295 S CB 0.712 63.886 63.200 -0.044 0.000 0.967 295 S HN 0.328 nan 8.310 nan 0.000 0.488 296 R N 3.367 123.838 120.500 -0.048 0.000 2.096 296 R HA -0.062 4.233 4.340 -0.075 0.000 0.235 296 R C 1.133 177.375 176.300 -0.096 0.000 1.127 296 R CA 1.993 58.056 56.100 -0.061 0.000 0.968 296 R CB -0.088 30.193 30.300 -0.032 0.000 0.861 296 R HN 0.644 nan 8.270 nan 0.000 0.440 297 D N 0.356 120.714 120.400 -0.071 0.000 2.097 297 D HA -0.197 4.398 4.640 -0.075 0.000 0.195 297 D C 1.841 177.918 176.300 -0.372 0.000 0.989 297 D CA 0.872 54.823 54.000 -0.082 0.000 0.827 297 D CB -0.238 40.651 40.800 0.148 0.000 0.966 297 D HN 0.203 nan 8.370 nan 0.000 0.456 298 L N 1.088 121.980 121.223 -0.552 0.000 2.013 298 L HA -0.236 4.059 4.340 -0.075 0.000 0.212 298 L C 2.217 178.828 176.870 -0.432 0.000 1.073 298 L CA 1.640 56.024 54.840 -0.759 0.000 0.753 298 L CB -0.234 41.473 42.059 -0.588 0.000 0.890 298 L HN 0.096 nan 8.230 nan 0.000 0.432 299 E N -0.248 119.782 120.200 -0.283 0.000 2.070 299 E HA -0.283 4.022 4.350 -0.075 0.000 0.197 299 E C 2.109 178.603 176.600 -0.178 0.000 1.004 299 E CA 1.658 57.943 56.400 -0.191 0.000 0.805 299 E CB -0.027 29.593 29.700 -0.134 0.000 0.744 299 E HN 0.579 nan 8.360 nan 0.000 0.451 300 K N 0.359 120.649 120.400 -0.184 0.000 2.062 300 K HA -0.055 4.220 4.320 -0.075 0.000 0.205 300 K C 2.284 178.771 176.600 -0.188 0.000 1.051 300 K CA 0.876 57.069 56.287 -0.155 0.000 0.941 300 K CB -0.151 32.277 32.500 -0.119 0.000 0.719 300 K HN 0.002 nan 8.250 nan 0.000 0.440 301 V N 1.820 121.576 119.914 -0.263 0.000 2.358 301 V HA -0.224 3.851 4.120 -0.075 0.000 0.246 301 V C 2.238 178.111 176.094 -0.368 0.000 1.047 301 V CA 1.802 63.899 62.300 -0.338 0.000 1.035 301 V CB -0.354 31.207 31.823 -0.437 0.000 0.658 301 V HN 0.268 nan 8.190 nan 0.000 0.452 302 S N -0.652 114.916 115.700 -0.220 0.000 2.359 302 S HA -0.302 4.123 4.470 -0.075 0.000 0.224 302 S C 1.960 176.521 174.600 -0.065 0.000 1.035 302 S CA 1.698 59.894 58.200 -0.007 0.000 1.018 302 S CB -0.358 62.888 63.200 0.076 0.000 0.876 302 S HN 0.644 nan 8.310 nan 0.000 0.448 303 Q N 0.852 120.590 119.800 -0.103 0.000 2.030 303 Q HA -0.221 4.074 4.340 -0.075 0.000 0.204 303 Q C 2.493 178.439 176.000 -0.090 0.000 0.986 303 Q CA 1.552 57.298 55.803 -0.095 0.000 0.843 303 Q CB -0.288 28.379 28.738 -0.118 0.000 0.904 303 Q HN 0.624 nan 8.270 nan 0.000 0.420 304 Q N -0.070 119.655 119.800 -0.125 0.000 2.077 304 Q HA -0.199 4.096 4.340 -0.075 0.000 0.206 304 Q C 2.139 178.075 176.000 -0.106 0.000 0.989 304 Q CA 1.016 56.746 55.803 -0.121 0.000 0.853 304 Q CB -0.161 28.484 28.738 -0.154 0.000 0.907 304 Q HN 0.280 nan 8.270 nan 0.000 0.418 305 L N 0.256 121.392 121.223 -0.145 0.000 2.012 305 L HA -0.149 4.146 4.340 -0.075 0.000 0.210 305 L C 2.179 179.093 176.870 0.073 0.000 1.073 305 L CA 2.137 56.928 54.840 -0.082 0.000 0.748 305 L CB -1.347 40.626 42.059 -0.144 0.000 0.891 305 L HN 0.211 nan 8.230 nan 0.000 0.431 306 A N -1.049 121.834 122.820 0.105 0.000 2.119 306 A HA -0.178 4.097 4.320 -0.075 0.000 0.216 306 A C 2.312 180.103 177.584 0.346 0.000 1.152 306 A CA 1.081 53.277 52.037 0.265 0.000 0.708 306 A CB -0.411 18.679 19.000 0.151 0.000 0.805 306 A HN 0.408 nan 8.150 nan 0.000 0.460 307 K N -0.495 119.990 120.400 0.142 0.000 2.052 307 K HA -0.256 4.019 4.320 -0.075 0.000 0.215 307 K C 2.114 178.793 176.600 0.131 0.000 1.053 307 K CA 2.230 58.572 56.287 0.091 0.000 0.934 307 K CB -0.470 32.027 32.500 -0.006 0.000 0.717 307 K HN 0.420 nan 8.250 nan 0.000 0.450 308 T N -0.632 113.936 114.554 0.024 0.000 2.857 308 T HA -0.089 4.216 4.350 -0.075 0.000 0.266 308 T C 1.724 176.437 174.700 0.023 0.000 1.048 308 T CA 1.174 63.244 62.100 -0.049 0.000 1.139 308 T CB -0.279 68.466 68.868 -0.206 0.000 0.874 308 T HN 0.400 nan 8.240 nan 0.000 0.455 309 Y N -0.600 119.827 120.300 0.211 0.000 2.293 309 Y HA -0.061 4.443 4.550 -0.078 0.000 0.291 309 Y C 2.225 178.217 175.900 0.153 0.000 1.137 309 Y CA 1.282 59.537 58.100 0.258 0.000 1.202 309 Y CB -0.345 38.384 38.460 0.449 0.000 0.990 309 Y HN 0.334 nan 8.280 nan 0.000 0.537 310 Y N 1.489 121.926 120.300 0.229 0.000 2.145 310 Y HA -0.292 4.216 4.550 -0.071 0.000 0.286 310 Y C 1.943 177.793 175.900 -0.084 0.000 1.145 310 Y CA 1.854 59.884 58.100 -0.116 0.000 1.148 310 Y CB -0.348 38.144 38.460 0.053 0.000 0.981 310 Y HN 0.108 nan 8.280 nan 0.000 0.507 311 D N 0.221 120.726 120.400 0.175 0.000 2.178 311 D HA -0.170 4.425 4.640 -0.075 0.000 0.201 311 D C 2.158 178.454 176.300 -0.006 0.000 0.980 311 D CA 1.391 55.439 54.000 0.080 0.000 0.842 311 D CB -0.480 40.386 40.800 0.111 0.000 0.948 311 D HN 0.526 nan 8.370 nan 0.000 0.472 312 A N 0.708 123.533 122.820 0.007 0.000 1.903 312 A HA -0.069 4.206 4.320 -0.075 0.000 0.213 312 A C 2.002 179.557 177.584 -0.049 0.000 1.185 312 A CA 0.955 52.992 52.037 -0.000 0.000 0.628 312 A CB 0.004 19.017 19.000 0.023 0.000 0.830 312 A HN 0.088 nan 8.150 nan 0.000 0.446 313 K N -1.172 119.158 120.400 -0.116 0.000 2.354 313 K HA 0.251 4.526 4.320 -0.075 0.000 0.194 313 K C 1.034 177.586 176.600 -0.079 0.000 1.045 313 K CA 0.714 56.926 56.287 -0.124 0.000 1.026 313 K CB 0.734 33.215 32.500 -0.030 0.000 0.866 313 K HN 0.296 nan 8.250 nan 0.000 0.530 314 V N 0.055 119.737 119.914 -0.387 0.000 3.137 314 V HA -0.055 4.020 4.120 -0.075 0.000 0.236 314 V C 1.953 177.750 176.094 -0.496 0.000 1.260 314 V CA 0.233 62.230 62.300 -0.506 0.000 1.244 314 V CB 0.374 31.636 31.823 -0.936 0.000 1.016 314 V HN 0.135 nan 8.190 nan 0.000 0.477 315 Q N 1.232 120.665 119.800 -0.611 0.000 2.152 315 Q HA -0.184 4.111 4.340 -0.075 0.000 0.206 315 Q C -0.509 175.422 176.000 -0.114 0.000 0.985 315 Q CA 2.382 57.996 55.803 -0.315 0.000 0.863 315 Q CB -1.251 27.418 28.738 -0.116 0.000 0.904 315 Q HN 0.459 nan 8.270 nan 0.000 0.422 316 P HA -0.035 nan 4.420 nan 0.000 0.234 316 P C 0.623 177.877 177.300 -0.078 0.000 1.167 316 P CA 1.467 64.529 63.100 -0.064 0.000 0.763 316 P CB -0.382 31.268 31.700 -0.083 0.000 0.835 317 T N -5.387 109.125 114.554 -0.071 0.000 3.122 317 T HA 0.050 4.355 4.350 -0.075 0.000 0.250 317 T C 1.182 175.875 174.700 -0.011 0.000 1.067 317 T CA 0.721 62.800 62.100 -0.035 0.000 0.966 317 T CB -1.011 67.861 68.868 0.006 0.000 1.002 317 T HN 0.134 nan 8.240 nan 0.000 0.542 318 T N -1.411 113.134 114.554 -0.017 0.000 3.023 318 T HA 0.352 4.657 4.350 -0.075 0.000 0.253 318 T C 1.645 176.337 174.700 -0.014 0.000 1.038 318 T CA -0.413 61.686 62.100 -0.001 0.000 0.962 318 T CB -0.206 68.680 68.868 0.030 0.000 1.018 318 T HN 0.263 nan 8.240 nan 0.000 0.521 319 L N 1.370 122.585 121.223 -0.014 0.000 1.956 319 L HA -0.118 4.177 4.340 -0.075 0.000 0.216 319 L C 2.504 179.329 176.870 -0.076 0.000 1.073 319 L CA 1.943 56.769 54.840 -0.024 0.000 0.762 319 L CB -0.573 41.493 42.059 0.011 0.000 0.889 319 L HN 0.182 nan 8.230 nan 0.000 0.433 320 V N 0.336 120.196 119.914 -0.090 0.000 2.261 320 V HA -0.170 3.905 4.120 -0.075 0.000 0.246 320 V C -0.226 175.765 176.094 -0.172 0.000 1.047 320 V CA 2.014 64.215 62.300 -0.164 0.000 1.015 320 V CB -1.936 29.809 31.823 -0.130 0.000 0.642 320 V HN 0.373 nan 8.190 nan 0.000 0.446 321 P HA -0.170 nan 4.420 nan 0.000 0.216 321 P C 1.536 178.771 177.300 -0.108 0.000 1.150 321 P CA 1.515 64.552 63.100 -0.106 0.000 0.843 321 P CB -0.053 31.604 31.700 -0.072 0.000 0.787 322 K N -0.907 119.442 120.400 -0.085 0.000 2.155 322 K HA -0.069 4.206 4.320 -0.075 0.000 0.203 322 K C 2.097 178.637 176.600 -0.099 0.000 1.052 322 K CA 0.894 57.140 56.287 -0.067 0.000 0.948 322 K CB -0.135 32.345 32.500 -0.033 0.000 0.728 322 K HN 0.131 nan 8.250 nan 0.000 0.448 323 Q N -0.252 119.459 119.800 -0.148 0.000 2.398 323 Q HA 0.028 4.323 4.340 -0.075 0.000 0.204 323 Q C 1.759 177.596 176.000 -0.273 0.000 0.932 323 Q CA 0.752 56.440 55.803 -0.192 0.000 0.916 323 Q CB 0.853 29.460 28.738 -0.217 0.000 1.024 323 Q HN 0.131 nan 8.270 nan 0.000 0.504 324 V N -1.592 118.141 119.914 -0.301 0.000 3.151 324 V HA 0.339 4.414 4.120 -0.075 0.000 0.241 324 V C 0.961 176.945 176.094 -0.184 0.000 1.173 324 V CA 0.850 62.951 62.300 -0.331 0.000 1.154 324 V CB 0.762 32.290 31.823 -0.491 0.000 0.898 324 V HN 0.432 nan 8.190 nan 0.000 0.473 325 G N 0.982 109.688 108.800 -0.157 0.000 2.447 325 G HA2 -0.181 3.734 3.960 -0.075 0.000 0.220 325 G HA3 -0.181 3.734 3.960 -0.075 0.000 0.220 325 G C -0.625 174.181 174.900 -0.157 0.000 1.261 325 G CA -0.127 44.896 45.100 -0.128 0.000 1.000 325 G HN 0.350 nan 8.290 nan 0.000 0.515 326 N N 0.570 119.142 118.700 -0.213 0.000 2.431 326 N HA 0.432 5.127 4.740 -0.075 0.000 0.265 326 N C 1.151 176.378 175.510 -0.471 0.000 1.184 326 N CA 0.167 52.964 53.050 -0.422 0.000 0.943 326 N CB 0.373 38.486 38.487 -0.624 0.000 1.080 326 N HN 0.479 nan 8.380 nan 0.000 0.477 327 M N 3.463 122.882 119.600 -0.302 0.000 2.405 327 M HA 0.103 4.538 4.480 -0.075 0.000 0.292 327 M C -0.261 176.122 176.300 0.138 0.000 1.111 327 M CA -0.424 54.870 55.300 -0.011 0.000 0.979 327 M CB 0.066 32.699 32.600 0.054 0.000 1.426 327 M HN 0.467 nan 8.290 nan 0.000 0.509 328 Y N -0.976 119.411 120.300 0.145 0.000 2.835 328 Y HA -0.527 3.979 4.550 -0.074 0.000 0.470 328 Y C 2.348 178.371 175.900 0.206 0.000 1.154 328 Y CA 2.145 60.358 58.100 0.189 0.000 2.680 328 Y CB -1.951 36.587 38.460 0.130 0.000 1.184 328 Y HN 0.378 nan 8.280 nan 0.000 0.622 329 T N -1.483 113.275 114.554 0.340 0.000 2.881 329 T HA 0.020 4.325 4.350 -0.075 0.000 0.270 329 T C 1.580 176.457 174.700 0.295 0.000 1.068 329 T CA 1.730 63.977 62.100 0.245 0.000 1.131 329 T CB -0.673 68.295 68.868 0.166 0.000 0.871 329 T HN 0.862 nan 8.240 nan 0.000 0.479 330 A N 0.649 123.636 122.820 0.279 0.000 2.218 330 A HA 0.342 4.617 4.320 -0.075 0.000 0.209 330 A C 2.509 180.245 177.584 0.252 0.000 1.168 330 A CA 0.997 53.216 52.037 0.304 0.000 0.804 330 A CB -0.793 18.345 19.000 0.229 0.000 0.834 330 A HN 0.491 nan 8.150 nan 0.000 0.482 331 S N 0.073 115.888 115.700 0.191 0.000 2.359 331 S HA -0.219 4.206 4.470 -0.075 0.000 0.223 331 S C 1.954 176.589 174.600 0.058 0.000 1.039 331 S CA 1.956 60.217 58.200 0.101 0.000 1.042 331 S CB -0.425 62.837 63.200 0.103 0.000 0.915 331 S HN 0.657 nan 8.310 nan 0.000 0.439 332 L N 0.406 121.630 121.223 0.001 0.000 2.083 332 L HA 0.007 4.302 4.340 -0.075 0.000 0.209 332 L C 1.861 178.532 176.870 -0.331 0.000 1.083 332 L CA 1.900 56.611 54.840 -0.215 0.000 0.752 332 L CB -0.975 40.817 42.059 -0.446 0.000 0.899 332 L HN 0.433 nan 8.230 nan 0.000 0.433 333 Y N -0.480 119.921 120.300 0.168 0.000 2.395 333 Y HA 0.105 4.610 4.550 -0.076 0.000 0.293 333 Y C 2.528 178.552 175.900 0.205 0.000 1.123 333 Y CA 0.823 59.049 58.100 0.210 0.000 1.227 333 Y CB -1.035 37.529 38.460 0.173 0.000 1.012 333 Y HN 0.271 nan 8.280 nan 0.000 0.552 334 A N 0.107 123.052 122.820 0.208 0.000 1.968 334 A HA -0.004 4.271 4.320 -0.075 0.000 0.217 334 A C 2.419 180.050 177.584 0.079 0.000 1.169 334 A CA 1.399 53.515 52.037 0.132 0.000 0.638 334 A CB -1.007 18.045 19.000 0.087 0.000 0.812 334 A HN 0.364 nan 8.150 nan 0.000 0.446 335 A N -1.035 121.825 122.820 0.066 0.000 1.898 335 A HA -0.023 4.252 4.320 -0.075 0.000 0.216 335 A C 1.997 179.632 177.584 0.086 0.000 1.181 335 A CA 1.573 53.641 52.037 0.052 0.000 0.620 335 A CB -0.679 18.352 19.000 0.052 0.000 0.819 335 A HN 0.615 nan 8.150 nan 0.000 0.442 336 F N 1.085 121.008 119.950 -0.044 0.000 2.134 336 F HA -0.033 4.453 4.527 -0.068 0.000 0.299 336 F C 2.507 178.312 175.800 0.010 0.000 1.097 336 F CA 0.886 58.865 58.000 -0.034 0.000 1.264 336 F CB -0.627 38.372 39.000 -0.002 0.000 1.001 336 F HN 0.243 nan 8.300 nan 0.000 0.479 337 A N -0.539 122.273 122.820 -0.013 0.000 1.902 337 A HA -0.168 4.107 4.320 -0.075 0.000 0.217 337 A C 2.389 179.932 177.584 -0.069 0.000 1.181 337 A CA 1.985 53.974 52.037 -0.079 0.000 0.623 337 A CB -1.277 17.761 19.000 0.062 0.000 0.818 337 A HN 0.423 nan 8.150 nan 0.000 0.443 338 S N -0.381 115.302 115.700 -0.029 0.000 2.365 338 S HA -0.209 4.216 4.470 -0.075 0.000 0.225 338 S C 1.883 176.457 174.600 -0.044 0.000 1.039 338 S CA 1.645 59.842 58.200 -0.005 0.000 1.033 338 S CB -0.538 62.655 63.200 -0.011 0.000 0.887 338 S HN 0.554 nan 8.310 nan 0.000 0.447 339 L N 2.032 123.166 121.223 -0.148 0.000 2.012 339 L HA -0.057 4.238 4.340 -0.075 0.000 0.210 339 L C 2.196 178.897 176.870 -0.282 0.000 1.073 339 L CA 1.640 56.320 54.840 -0.266 0.000 0.748 339 L CB -0.805 41.056 42.059 -0.330 0.000 0.891 339 L HN 0.153 nan 8.230 nan 0.000 0.431 340 V N -0.418 119.302 119.914 -0.324 0.000 2.343 340 V HA -0.338 3.737 4.120 -0.075 0.000 0.247 340 V C 2.574 178.673 176.094 0.008 0.000 1.051 340 V CA 2.012 64.184 62.300 -0.213 0.000 1.036 340 V CB -1.076 30.570 31.823 -0.295 0.000 0.654 340 V HN 0.724 nan 8.190 nan 0.000 0.451 341 H N 0.920 119.951 119.070 -0.063 0.000 2.319 341 H HA -0.133 4.390 4.556 -0.055 0.000 0.299 341 H C 2.160 177.538 175.328 0.084 0.000 1.092 341 H CA 2.240 58.305 56.048 0.028 0.000 1.302 341 H CB -0.077 29.681 29.762 -0.007 0.000 1.373 341 H HN 0.340 nan 8.280 nan 0.000 0.497 342 N N -0.422 118.219 118.700 -0.099 0.000 2.376 342 N HA -0.040 4.655 4.740 -0.075 0.000 0.177 342 N C 0.543 175.932 175.510 -0.202 0.000 1.024 342 N CA 0.791 53.730 53.050 -0.185 0.000 0.893 342 N CB 0.359 38.787 38.487 -0.098 0.000 0.980 342 N HN 0.308 nan 8.380 nan 0.000 0.439 343 K N 0.207 120.487 120.400 -0.200 0.000 2.501 343 K HA 0.110 4.385 4.320 -0.075 0.000 0.204 343 K C 1.154 177.627 176.600 -0.212 0.000 1.067 343 K CA -0.134 56.019 56.287 -0.223 0.000 1.060 343 K CB -0.234 32.108 32.500 -0.263 0.000 0.873 343 K HN 0.409 nan 8.250 nan 0.000 0.540 344 H N 0.453 119.448 119.070 -0.126 0.000 2.394 344 H HA -0.124 4.429 4.556 -0.004 0.000 0.297 344 H C 1.297 176.600 175.328 -0.042 0.000 1.113 344 H CA 2.022 58.019 56.048 -0.084 0.000 1.277 344 H CB -0.311 29.411 29.762 -0.067 0.000 1.370 344 H HN 0.102 nan 8.280 nan 0.000 0.506 345 S N 0.065 115.530 115.700 -0.392 0.000 2.515 345 S HA -0.065 4.360 4.470 -0.075 0.000 0.231 345 S C 0.877 175.432 174.600 -0.075 0.000 0.987 345 S CA 0.811 58.911 58.200 -0.168 0.000 0.936 345 S CB 0.219 63.280 63.200 -0.232 0.000 0.766 345 S HN 0.418 nan 8.310 nan 0.000 0.528 346 D N 0.325 120.681 120.400 -0.072 0.000 2.479 346 D HA 0.322 4.917 4.640 -0.075 0.000 0.218 346 D C 1.144 177.473 176.300 0.048 0.000 1.177 346 D CA -0.037 53.961 54.000 -0.003 0.000 0.830 346 D CB 0.409 41.211 40.800 0.003 0.000 1.014 346 D HN 0.348 nan 8.370 nan 0.000 0.503 347 L N 0.753 121.998 121.223 0.036 0.000 2.375 347 L HA 0.183 4.478 4.340 -0.075 0.000 0.215 347 L C 1.156 178.074 176.870 0.081 0.000 1.108 347 L CA 0.104 54.985 54.840 0.068 0.000 0.830 347 L CB 0.052 42.118 42.059 0.012 0.000 0.959 347 L HN -0.096 nan 8.230 nan 0.000 0.457 348 A N 0.091 122.952 122.820 0.068 0.000 2.546 348 A HA 0.330 4.605 4.320 -0.075 0.000 0.243 348 A C 1.421 179.045 177.584 0.066 0.000 1.063 348 A CA 0.766 52.844 52.037 0.068 0.000 0.757 348 A CB -0.361 18.676 19.000 0.061 0.000 0.991 348 A HN 0.600 nan 8.150 nan 0.000 0.503 349 G N 1.679 110.519 108.800 0.067 0.000 2.205 349 G HA2 -0.216 3.699 3.960 -0.075 0.000 0.261 349 G HA3 -0.216 3.699 3.960 -0.075 0.000 0.261 349 G C 0.331 175.270 174.900 0.066 0.000 0.980 349 G CA 0.662 45.799 45.100 0.061 0.000 0.632 349 G HN 0.766 nan 8.290 nan 0.000 0.533 350 K N 0.254 120.704 120.400 0.083 0.000 2.087 350 K HA 0.526 4.801 4.320 -0.075 0.000 0.255 350 K C 0.395 177.044 176.600 0.081 0.000 0.988 350 K CA -0.803 55.539 56.287 0.092 0.000 0.915 350 K CB 1.445 34.043 32.500 0.164 0.000 1.043 350 K HN 0.411 nan 8.250 nan 0.000 0.457 351 R N 0.991 121.521 120.500 0.051 0.000 2.294 351 R HA 0.356 4.651 4.340 -0.075 0.000 0.319 351 R C -1.144 175.146 176.300 -0.016 0.000 0.984 351 R CA -0.483 55.628 56.100 0.019 0.000 0.861 351 R CB 0.852 31.163 30.300 0.018 0.000 1.104 351 R HN 0.256 nan 8.270 nan 0.000 0.451 352 V N 5.410 125.298 119.914 -0.043 0.000 2.409 352 V HA 0.327 4.402 4.120 -0.075 0.000 0.291 352 V C -0.339 175.591 176.094 -0.275 0.000 1.020 352 V CA -0.831 61.414 62.300 -0.091 0.000 0.848 352 V CB 1.752 33.595 31.823 0.033 0.000 0.990 352 V HN 0.540 nan 8.190 nan 0.000 0.430 353 V N 6.060 125.718 119.914 -0.426 0.000 2.427 353 V HA 0.536 4.611 4.120 -0.075 0.000 0.286 353 V C 0.027 175.823 176.094 -0.497 0.000 1.034 353 V CA -0.416 61.598 62.300 -0.476 0.000 0.893 353 V CB 1.694 33.183 31.823 -0.556 0.000 0.982 353 V HN 0.729 nan 8.190 nan 0.000 0.452 354 M N 5.323 124.527 119.600 -0.660 0.000 2.383 354 M HA 0.507 4.942 4.480 -0.075 0.000 0.325 354 M C -1.166 174.837 176.300 -0.495 0.000 1.092 354 M CA -0.329 54.505 55.300 -0.777 0.000 0.961 354 M CB 1.891 33.597 32.600 -1.490 0.000 1.672 354 M HN 0.624 nan 8.290 nan 0.000 0.438 355 F N 1.857 121.569 119.950 -0.397 0.000 2.477 355 F HA 0.559 5.040 4.527 -0.077 0.000 0.335 355 F C -0.558 175.314 175.800 0.121 0.000 1.130 355 F CA -0.478 57.477 58.000 -0.075 0.000 0.948 355 F CB 1.426 40.438 39.000 0.020 0.000 1.154 355 F HN 0.547 nan 8.300 nan 0.000 0.439 356 S N 6.037 121.462 115.700 -0.459 0.000 2.472 356 S HA 0.600 5.025 4.470 -0.075 0.000 0.303 356 S C -1.792 172.540 174.600 -0.446 0.000 1.099 356 S CA -0.293 57.763 58.200 -0.240 0.000 1.077 356 S CB 0.669 63.943 63.200 0.123 0.000 1.031 356 S HN 0.639 nan 8.310 nan 0.000 0.487 357 Y N 2.190 122.224 120.300 -0.443 0.000 2.512 357 Y HA 0.685 5.190 4.550 -0.075 0.000 0.348 357 Y C -0.129 175.635 175.900 -0.227 0.000 0.990 357 Y CA -0.406 57.496 58.100 -0.331 0.000 1.033 357 Y CB 2.014 40.428 38.460 -0.076 0.000 1.259 357 Y HN 0.797 nan 8.280 nan 0.000 0.461 358 G N 2.420 110.762 108.800 -0.763 0.000 2.719 358 G HA2 0.451 4.366 3.960 -0.075 0.000 0.298 358 G HA3 0.451 4.366 3.960 -0.075 0.000 0.298 358 G C -1.440 173.027 174.900 -0.722 0.000 1.433 358 G CA -0.856 43.973 45.100 -0.451 0.000 1.034 358 G HN 0.656 nan 8.290 nan 0.000 0.517 359 S N -0.416 115.155 115.700 -0.216 0.000 2.563 359 S HA 0.437 4.862 4.470 -0.075 0.000 0.284 359 S C 1.503 176.124 174.600 0.034 0.000 1.331 359 S CA 1.440 59.683 58.200 0.071 0.000 1.047 359 S CB 1.079 64.506 63.200 0.379 0.000 0.859 359 S HN 2.092 nan 8.310 nan 0.000 0.514 360 G N 1.171 110.006 108.800 0.058 0.000 2.284 360 G HA2 -0.169 3.746 3.960 -0.075 0.000 0.201 360 G HA3 -0.169 3.746 3.960 -0.075 0.000 0.201 360 G C -0.035 174.815 174.900 -0.084 0.000 0.998 360 G CA -0.003 45.088 45.100 -0.015 0.000 0.651 360 G HN 1.266 nan 8.290 nan 0.000 0.489 361 S N -0.247 115.400 115.700 -0.090 0.000 2.569 361 S HA 0.834 5.259 4.470 -0.075 0.000 0.280 361 S C -0.655 173.788 174.600 -0.261 0.000 1.111 361 S CA 0.259 58.358 58.200 -0.169 0.000 0.887 361 S CB 2.405 65.594 63.200 -0.019 0.000 1.095 361 S HN 1.600 nan 8.310 nan 0.000 0.476 362 T N -1.679 112.591 114.554 -0.472 0.000 2.928 362 T HA 0.837 5.142 4.350 -0.075 0.000 0.296 362 T C -0.644 173.571 174.700 -0.809 0.000 1.000 362 T CA -0.655 61.070 62.100 -0.625 0.000 0.989 362 T CB 1.077 69.496 68.868 -0.748 0.000 1.005 362 T HN 1.532 nan 8.240 nan 0.000 0.442 363 A N 2.446 124.931 122.820 -0.558 0.000 2.549 363 A HA 0.910 5.185 4.320 -0.075 0.000 0.297 363 A C -0.501 177.058 177.584 -0.042 0.000 1.061 363 A CA -0.937 50.932 52.037 -0.281 0.000 0.690 363 A CB 1.967 21.030 19.000 0.106 0.000 1.287 363 A HN 0.904 nan 8.150 nan 0.000 0.402 364 T N 1.892 116.546 114.554 0.167 0.000 3.032 364 T HA 0.521 4.826 4.350 -0.075 0.000 0.312 364 T C -0.761 174.189 174.700 0.416 0.000 1.078 364 T CA -0.233 62.077 62.100 0.350 0.000 1.028 364 T CB 1.308 70.460 68.868 0.473 0.000 1.091 364 T HN 0.760 nan 8.240 nan 0.000 0.457 365 M N 5.150 125.025 119.600 0.459 0.000 2.205 365 M HA 0.726 5.161 4.480 -0.075 0.000 0.344 365 M C -1.660 174.827 176.300 0.311 0.000 1.085 365 M CA -0.763 54.772 55.300 0.392 0.000 1.001 365 M CB 0.370 33.205 32.600 0.392 0.000 1.626 365 M HN 0.680 nan 8.290 nan 0.000 0.442 366 F N 1.781 121.778 119.950 0.078 0.000 2.613 366 F HA 0.833 5.316 4.527 -0.074 0.000 0.314 366 F C -1.042 174.719 175.800 -0.065 0.000 1.075 366 F CA -1.042 56.977 58.000 0.031 0.000 0.945 366 F CB 1.388 40.441 39.000 0.088 0.000 1.310 366 F HN 0.440 nan 8.300 nan 0.000 0.467 367 S N 1.929 117.657 115.700 0.047 0.000 2.537 367 S HA 0.852 5.277 4.470 -0.075 0.000 0.301 367 S C -1.139 173.406 174.600 -0.092 0.000 1.092 367 S CA -0.621 57.518 58.200 -0.102 0.000 1.048 367 S CB 0.880 64.053 63.200 -0.044 0.000 1.053 367 S HN 0.696 nan 8.310 nan 0.000 0.501 368 L N 3.677 124.788 121.223 -0.187 0.000 2.342 368 L HA 0.685 4.980 4.340 -0.075 0.000 0.271 368 L C 0.119 176.952 176.870 -0.060 0.000 1.008 368 L CA -0.956 53.773 54.840 -0.184 0.000 0.818 368 L CB 1.729 43.604 42.059 -0.306 0.000 1.296 368 L HN 0.479 nan 8.230 nan 0.000 0.427 369 R N 2.717 123.210 120.500 -0.012 0.000 2.437 369 R HA 0.613 4.908 4.340 -0.075 0.000 0.310 369 R C -1.172 175.161 176.300 0.055 0.000 0.955 369 R CA -0.769 55.353 56.100 0.037 0.000 0.851 369 R CB 2.054 32.386 30.300 0.053 0.000 1.161 369 R HN 0.487 nan 8.270 nan 0.000 0.446 370 L N 2.465 123.734 121.223 0.077 0.000 2.343 370 L HA 0.569 4.864 4.340 -0.075 0.000 0.275 370 L C -0.148 176.772 176.870 0.084 0.000 1.056 370 L CA -0.715 54.182 54.840 0.095 0.000 0.804 370 L CB 1.633 43.760 42.059 0.114 0.000 1.203 370 L HN 0.631 nan 8.230 nan 0.000 0.440 371 C N 0.972 120.324 119.300 0.086 0.000 2.888 371 C HA 0.271 4.686 4.460 -0.075 0.000 0.308 371 C C 0.099 175.139 174.990 0.083 0.000 1.213 371 C CA -0.923 58.143 59.018 0.079 0.000 1.461 371 C CB 2.039 29.826 27.740 0.078 0.000 1.934 371 C HN 0.861 nan 8.230 nan 0.000 0.474 372 E N 2.288 122.533 120.200 0.074 0.000 2.384 372 E HA 0.375 4.680 4.350 -0.075 0.000 0.266 372 E C -0.414 176.235 176.600 0.081 0.000 1.012 372 E CA 0.514 56.959 56.400 0.074 0.000 0.901 372 E CB 0.466 30.203 29.700 0.061 0.000 0.967 372 E HN 0.618 nan 8.360 nan 0.000 0.435 373 N N 1.707 120.461 118.700 0.090 0.000 2.591 373 N HA 0.088 4.783 4.740 -0.075 0.000 0.263 373 N C -1.904 173.663 175.510 0.095 0.000 1.308 373 N CA -0.675 52.437 53.050 0.103 0.000 0.837 373 N CB 1.517 40.085 38.487 0.136 0.000 1.548 373 N HN 0.610 nan 8.380 nan 0.000 0.493 374 Q N 0.214 120.067 119.800 0.089 0.000 2.299 374 Q HA 0.425 4.720 4.340 -0.075 0.000 0.246 374 Q C -0.223 175.811 176.000 0.058 0.000 0.935 374 Q CA -0.517 55.322 55.803 0.061 0.000 0.887 374 Q CB 1.040 29.803 28.738 0.042 0.000 1.223 374 Q HN 0.448 nan 8.270 nan 0.000 0.439 375 S N 1.696 117.414 115.700 0.030 0.000 2.566 375 S HA 0.049 4.474 4.470 -0.075 0.000 0.280 375 S C -1.308 173.233 174.600 -0.097 0.000 1.343 375 S CA -0.866 57.334 58.200 -0.001 0.000 1.036 375 S CB 0.365 63.560 63.200 -0.007 0.000 0.866 375 S HN 0.751 nan 8.310 nan 0.000 0.526 376 P HA 0.117 nan 4.420 nan 0.000 0.245 376 P C -0.122 177.253 177.300 0.125 0.000 1.206 376 P CA 0.588 63.619 63.100 -0.115 0.000 0.781 376 P CB -0.080 31.495 31.700 -0.207 0.000 0.994 377 F N 1.540 121.573 119.950 0.138 0.000 2.611 377 F HA 0.227 4.707 4.527 -0.078 0.000 0.321 377 F C 0.834 176.689 175.800 0.091 0.000 1.208 377 F CA -0.894 57.166 58.000 0.100 0.000 1.249 377 F CB 0.221 39.258 39.000 0.061 0.000 1.514 377 F HN -0.077 nan 8.300 nan 0.000 0.561 378 S N -0.479 115.371 115.700 0.251 0.000 2.570 378 S HA 0.524 4.949 4.470 -0.075 0.000 0.286 378 S C 0.614 175.299 174.600 0.140 0.000 1.099 378 S CA -0.891 57.407 58.200 0.163 0.000 0.913 378 S CB 1.786 65.054 63.200 0.113 0.000 1.085 378 S HN 0.396 nan 8.310 nan 0.000 0.480 379 L N 1.494 122.784 121.223 0.112 0.000 2.042 379 L HA -0.119 4.176 4.340 -0.075 0.000 0.210 379 L C 2.754 179.646 176.870 0.037 0.000 1.076 379 L CA 1.641 56.532 54.840 0.086 0.000 0.749 379 L CB -0.865 41.251 42.059 0.095 0.000 0.893 379 L HN 0.768 nan 8.230 nan 0.000 0.432 380 S N -0.163 115.563 115.700 0.043 0.000 2.355 380 S HA -0.187 4.238 4.470 -0.075 0.000 0.222 380 S C 1.784 176.291 174.600 -0.154 0.000 1.031 380 S CA 1.699 59.843 58.200 -0.093 0.000 0.993 380 S CB -0.427 62.811 63.200 0.063 0.000 0.859 380 S HN 0.436 nan 8.310 nan 0.000 0.453 381 N N 1.283 119.967 118.700 -0.026 0.000 2.244 381 N HA 0.056 4.751 4.740 -0.075 0.000 0.183 381 N C 1.451 176.972 175.510 0.018 0.000 1.016 381 N CA 0.815 53.854 53.050 -0.018 0.000 0.866 381 N CB -0.304 38.200 38.487 0.027 0.000 0.980 381 N HN 0.386 nan 8.380 nan 0.000 0.430 382 I N 0.039 120.678 120.570 0.114 0.000 2.179 382 I HA -0.245 3.880 4.170 -0.075 0.000 0.242 382 I C 2.260 178.404 176.117 0.044 0.000 1.088 382 I CA 1.134 62.549 61.300 0.191 0.000 1.357 382 I CB -0.419 37.688 38.000 0.178 0.000 1.051 382 I HN 0.192 nan 8.210 nan 0.000 0.409 383 A N -0.260 122.506 122.820 -0.090 0.000 1.933 383 A HA -0.244 4.031 4.320 -0.075 0.000 0.218 383 A C 2.493 180.019 177.584 -0.096 0.000 1.175 383 A CA 2.259 54.215 52.037 -0.136 0.000 0.628 383 A CB -0.772 17.940 19.000 -0.479 0.000 0.814 383 A HN 0.420 nan 8.150 nan 0.000 0.444 384 S N -0.731 114.877 115.700 -0.153 0.000 2.355 384 S HA -0.116 4.309 4.470 -0.075 0.000 0.222 384 S C 1.931 176.482 174.600 -0.082 0.000 1.031 384 S CA 1.587 59.724 58.200 -0.104 0.000 0.993 384 S CB -0.517 62.613 63.200 -0.116 0.000 0.859 384 S HN 0.282 nan 8.310 nan 0.000 0.453 385 V N 2.443 122.284 119.914 -0.122 0.000 2.295 385 V HA -0.197 3.878 4.120 -0.075 0.000 0.246 385 V C 2.522 178.582 176.094 -0.057 0.000 1.049 385 V CA 2.269 64.468 62.300 -0.169 0.000 1.024 385 V CB -0.648 30.908 31.823 -0.445 0.000 0.648 385 V HN 0.551 nan 8.190 nan 0.000 0.447 386 M N -0.862 118.744 119.600 0.010 0.000 2.279 386 M HA -0.116 4.319 4.480 -0.075 0.000 0.264 386 M C 1.122 177.424 176.300 0.003 0.000 1.062 386 M CA 1.342 56.664 55.300 0.038 0.000 1.099 386 M CB -0.522 32.115 32.600 0.062 0.000 1.394 386 M HN 0.341 nan 8.290 nan 0.000 0.426 387 D N 0.082 120.482 120.400 -0.000 0.000 2.686 387 D HA -0.148 4.447 4.640 -0.075 0.000 0.235 387 D C 0.615 176.888 176.300 -0.045 0.000 1.160 387 D CA 0.160 54.157 54.000 -0.005 0.000 0.645 387 D CB -0.756 40.035 40.800 -0.015 0.000 1.039 387 D HN 0.093 nan 8.370 nan 0.000 0.423 388 V N -0.101 119.732 119.914 -0.134 0.000 2.407 388 V HA -0.161 3.914 4.120 -0.075 0.000 0.248 388 V C 2.635 178.605 176.094 -0.207 0.000 1.055 388 V CA 2.303 64.463 62.300 -0.235 0.000 1.049 388 V CB -0.567 30.943 31.823 -0.520 0.000 0.662 388 V HN 0.565 nan 8.190 nan 0.000 0.455 389 G N 0.181 108.867 108.800 -0.189 0.000 2.480 389 G HA2 -0.215 3.700 3.960 -0.075 0.000 0.216 389 G HA3 -0.215 3.700 3.960 -0.075 0.000 0.216 389 G C 1.671 176.578 174.900 0.011 0.000 1.200 389 G CA 1.021 46.124 45.100 0.005 0.000 0.782 389 G HN 0.573 nan 8.290 nan 0.000 0.554 390 G N 0.660 109.466 108.800 0.010 0.000 2.476 390 G HA2 -0.248 3.667 3.960 -0.075 0.000 0.218 390 G HA3 -0.248 3.667 3.960 -0.075 0.000 0.218 390 G C 1.856 176.745 174.900 -0.018 0.000 1.164 390 G CA 1.355 46.454 45.100 -0.002 0.000 0.768 390 G HN 0.501 nan 8.290 nan 0.000 0.560 391 K N -0.277 120.106 120.400 -0.028 0.000 2.097 391 K HA 0.104 4.379 4.320 -0.075 0.000 0.206 391 K C 2.503 179.147 176.600 0.073 0.000 1.049 391 K CA 0.673 56.921 56.287 -0.066 0.000 0.933 391 K CB -0.217 32.167 32.500 -0.193 0.000 0.717 391 K HN 0.281 nan 8.250 nan 0.000 0.442 392 L N 0.744 122.042 121.223 0.126 0.000 2.109 392 L HA -0.146 4.149 4.340 -0.075 0.000 0.207 392 L C 2.062 178.945 176.870 0.022 0.000 1.086 392 L CA 1.183 56.085 54.840 0.103 0.000 0.760 392 L CB -0.220 41.858 42.059 0.031 0.000 0.910 392 L HN 0.097 nan 8.230 nan 0.000 0.437 393 K N 0.271 120.673 120.400 0.002 0.000 2.211 393 K HA -0.036 4.240 4.320 -0.075 0.000 0.203 393 K C 1.709 178.274 176.600 -0.058 0.000 1.050 393 K CA 1.127 57.403 56.287 -0.019 0.000 0.945 393 K CB -0.095 32.401 32.500 -0.007 0.000 0.732 393 K HN 0.225 nan 8.250 nan 0.000 0.451 394 A N 1.606 124.379 122.820 -0.077 0.000 2.327 394 A HA 0.064 4.339 4.320 -0.075 0.000 0.228 394 A C 0.276 177.671 177.584 -0.315 0.000 1.275 394 A CA -0.128 51.817 52.037 -0.153 0.000 0.875 394 A CB -0.136 18.808 19.000 -0.094 0.000 0.925 394 A HN 0.116 nan 8.150 nan 0.000 0.493 395 R N 0.329 120.684 120.500 -0.242 0.000 2.637 395 R HA 0.375 4.670 4.340 -0.075 0.000 0.269 395 R C -0.786 175.246 176.300 -0.446 0.000 1.089 395 R CA -0.103 55.846 56.100 -0.251 0.000 1.177 395 R CB 0.310 30.569 30.300 -0.069 0.000 1.091 395 R HN 0.434 nan 8.270 nan 0.000 0.540 396 H N 0.812 119.905 119.070 0.038 0.000 2.823 396 H HA 0.121 4.633 4.556 -0.074 0.000 0.332 396 H C -0.835 174.574 175.328 0.135 0.000 0.980 396 H CA -0.519 55.580 56.048 0.085 0.000 1.286 396 H CB 1.619 31.447 29.762 0.110 0.000 1.541 396 H HN 0.567 nan 8.280 nan 0.000 0.521 397 E N 3.477 123.830 120.200 0.255 0.000 2.313 397 E HA 0.190 4.495 4.350 -0.075 0.000 0.276 397 E C -0.905 175.937 176.600 0.403 0.000 1.031 397 E CA -0.360 56.188 56.400 0.248 0.000 0.857 397 E CB 0.917 30.706 29.700 0.149 0.000 1.040 397 E HN 0.509 nan 8.360 nan 0.000 0.408 398 Y N 1.504 121.920 120.300 0.193 0.000 2.361 398 Y HA 0.444 4.949 4.550 -0.075 0.000 0.332 398 Y C 0.557 176.553 175.900 0.160 0.000 1.101 398 Y CA -1.319 56.919 58.100 0.230 0.000 1.137 398 Y CB 1.765 40.482 38.460 0.429 0.000 1.207 398 Y HN 0.626 nan 8.280 nan 0.000 0.463 399 A N 4.626 127.568 122.820 0.204 0.000 2.445 399 A HA 0.182 4.457 4.320 -0.075 0.000 0.242 399 A C -1.844 175.853 177.584 0.188 0.000 1.075 399 A CA -1.251 50.878 52.037 0.154 0.000 0.777 399 A CB 0.002 19.059 19.000 0.095 0.000 1.013 399 A HN 0.629 nan 8.150 nan 0.000 0.493 400 P HA -0.184 nan 4.420 nan 0.000 0.217 400 P C 1.181 178.489 177.300 0.014 0.000 1.148 400 P CA 1.448 64.582 63.100 0.056 0.000 0.828 400 P CB 0.284 31.944 31.700 -0.067 0.000 0.783 401 E N 0.092 120.356 120.200 0.107 0.000 2.033 401 E HA -0.227 4.078 4.350 -0.075 0.000 0.199 401 E C 1.979 178.629 176.600 0.084 0.000 1.011 401 E CA 1.638 58.111 56.400 0.121 0.000 0.815 401 E CB -0.700 29.076 29.700 0.126 0.000 0.755 401 E HN 0.099 nan 8.360 nan 0.000 0.451 402 K N -1.066 119.402 120.400 0.113 0.000 2.148 402 K HA -0.128 4.147 4.320 -0.075 0.000 0.204 402 K C 2.106 178.880 176.600 0.289 0.000 1.050 402 K CA 1.052 57.412 56.287 0.122 0.000 0.942 402 K CB -0.355 32.121 32.500 -0.040 0.000 0.724 402 K HN 0.135 nan 8.250 nan 0.000 0.446 403 F N 0.908 120.953 119.950 0.158 0.000 2.069 403 F HA -0.226 4.256 4.527 -0.074 0.000 0.298 403 F C 1.679 177.340 175.800 -0.232 0.000 1.113 403 F CA 1.485 59.388 58.000 -0.162 0.000 1.214 403 F CB -0.683 38.152 39.000 -0.273 0.000 0.978 403 F HN -0.208 nan 8.300 nan 0.000 0.474 404 V N 0.956 120.576 119.914 -0.489 0.000 2.332 404 V HA -0.307 3.768 4.120 -0.075 0.000 0.248 404 V C 2.331 178.258 176.094 -0.279 0.000 1.055 404 V CA 2.348 64.356 62.300 -0.487 0.000 1.038 404 V CB -0.815 30.879 31.823 -0.216 0.000 0.651 404 V HN 0.407 nan 8.190 nan 0.000 0.450 405 E N -0.101 120.021 120.200 -0.131 0.000 2.051 405 E HA -0.204 4.101 4.350 -0.075 0.000 0.192 405 E C 2.275 178.834 176.600 -0.069 0.000 0.991 405 E CA 1.845 58.207 56.400 -0.063 0.000 0.799 405 E CB -0.377 29.319 29.700 -0.007 0.000 0.748 405 E HN 0.590 nan 8.360 nan 0.000 0.449 406 T N 1.194 115.712 114.554 -0.061 0.000 2.759 406 T HA -0.148 4.157 4.350 -0.075 0.000 0.269 406 T C 1.769 176.397 174.700 -0.120 0.000 1.042 406 T CA 1.045 63.132 62.100 -0.022 0.000 1.140 406 T CB -0.035 68.884 68.868 0.086 0.000 0.864 406 T HN 0.075 nan 8.240 nan 0.000 0.455 407 M N 0.973 120.386 119.600 -0.312 0.000 2.254 407 M HA 0.056 4.491 4.480 -0.075 0.000 0.265 407 M C 2.054 178.286 176.300 -0.114 0.000 1.066 407 M CA 1.317 56.451 55.300 -0.278 0.000 1.123 407 M CB -0.828 31.470 32.600 -0.503 0.000 1.388 407 M HN 0.258 nan 8.290 nan 0.000 0.425 408 K N 0.063 120.413 120.400 -0.084 0.000 2.026 408 K HA -0.159 4.116 4.320 -0.075 0.000 0.208 408 K C 1.971 178.661 176.600 0.150 0.000 1.048 408 K CA 0.987 57.300 56.287 0.043 0.000 0.929 408 K CB -0.481 32.039 32.500 0.035 0.000 0.713 408 K HN 0.100 nan 8.250 nan 0.000 0.439 409 L N 1.204 122.447 121.223 0.034 0.000 1.990 409 L HA -0.204 4.091 4.340 -0.075 0.000 0.213 409 L C 2.086 178.991 176.870 0.058 0.000 1.072 409 L CA 1.847 56.691 54.840 0.008 0.000 0.755 409 L CB -0.441 41.607 42.059 -0.017 0.000 0.889 409 L HN 0.177 nan 8.230 nan 0.000 0.432 410 M N -0.687 118.943 119.600 0.050 0.000 2.149 410 M HA -0.222 4.213 4.480 -0.075 0.000 0.261 410 M C 2.253 178.610 176.300 0.096 0.000 1.064 410 M CA 1.660 57.004 55.300 0.072 0.000 1.102 410 M CB -1.409 31.232 32.600 0.068 0.000 1.369 410 M HN 0.467 nan 8.290 nan 0.000 0.408 411 E N -0.623 119.623 120.200 0.077 0.000 2.085 411 E HA -0.242 4.063 4.350 -0.075 0.000 0.194 411 E C 1.850 178.479 176.600 0.049 0.000 0.994 411 E CA 1.500 57.930 56.400 0.049 0.000 0.801 411 E CB -0.001 29.702 29.700 0.004 0.000 0.743 411 E HN 0.556 nan 8.360 nan 0.000 0.453 412 H N -0.325 118.744 119.070 -0.002 0.000 2.389 412 H HA 0.033 4.544 4.556 -0.075 0.000 0.299 412 H C 1.812 177.100 175.328 -0.068 0.000 1.081 412 H CA 1.491 57.520 56.048 -0.031 0.000 1.345 412 H CB 0.202 29.920 29.762 -0.074 0.000 1.393 412 H HN 0.048 nan 8.280 nan 0.000 0.520 413 R N 0.009 120.509 120.500 0.000 0.000 2.299 413 R HA -0.041 4.254 4.340 -0.075 0.000 0.197 413 R C -0.059 176.289 176.300 0.080 0.000 0.971 413 R CA -0.026 55.978 56.100 -0.160 0.000 1.030 413 R CB -0.470 29.634 30.300 -0.327 0.000 0.932 413 R HN 0.341 nan 8.270 nan 0.000 0.477 414 Y N 2.126 122.442 120.300 0.027 0.000 2.537 414 Y HA 0.186 4.691 4.550 -0.075 0.000 0.339 414 Y C 1.200 177.153 175.900 0.088 0.000 1.066 414 Y CA 0.682 58.819 58.100 0.062 0.000 1.357 414 Y CB 0.331 38.814 38.460 0.038 0.000 1.175 414 Y HN 0.481 nan 8.280 nan 0.000 0.525 415 G N 3.945 112.509 108.800 -0.395 0.000 2.225 415 G HA2 -0.176 3.739 3.960 -0.075 0.000 0.267 415 G HA3 -0.176 3.739 3.960 -0.075 0.000 0.267 415 G C -0.022 174.957 174.900 0.132 0.000 1.024 415 G CA 0.245 45.213 45.100 -0.221 0.000 0.784 415 G HN 1.174 nan 8.290 nan 0.000 0.507 416 A N -0.680 122.257 122.820 0.195 0.000 2.320 416 A HA 0.905 5.180 4.320 -0.075 0.000 0.334 416 A C 0.278 178.008 177.584 0.244 0.000 1.147 416 A CA 0.134 52.305 52.037 0.222 0.000 0.820 416 A CB 1.085 20.177 19.000 0.152 0.000 1.218 416 A HN 0.982 nan 8.150 nan 0.000 0.482 417 K N 0.120 120.508 120.400 -0.020 0.000 2.313 417 K HA 0.695 4.970 4.320 -0.075 0.000 0.235 417 K C -0.437 176.152 176.600 -0.019 0.000 1.035 417 K CA -0.663 55.468 56.287 -0.259 0.000 0.868 417 K CB 0.860 32.761 32.500 -0.998 0.000 1.232 417 K HN 0.642 nan 8.250 nan 0.000 0.459 418 E N 0.314 120.434 120.200 -0.135 0.000 2.291 418 E HA -0.215 4.090 4.350 -0.075 0.000 0.181 418 E C -1.578 175.077 176.600 0.092 0.000 1.480 418 E CA 0.405 56.768 56.400 -0.062 0.000 0.674 418 E CB -1.139 28.532 29.700 -0.049 0.000 1.108 418 E HN 0.476 nan 8.360 nan 0.000 0.357 419 F N -2.035 117.905 119.950 -0.016 0.000 2.645 419 F HA 0.735 5.217 4.527 -0.075 0.000 0.310 419 F C -1.091 174.716 175.800 0.013 0.000 1.102 419 F CA -1.218 56.783 58.000 0.002 0.000 0.952 419 F CB 1.240 40.249 39.000 0.015 0.000 1.326 419 F HN -0.221 nan 8.300 nan 0.000 0.456 420 V N 1.630 121.677 119.914 0.222 0.000 2.495 420 V HA 0.525 4.600 4.120 -0.075 0.000 0.298 420 V C 0.178 176.458 176.094 0.310 0.000 1.031 420 V CA -0.396 61.985 62.300 0.136 0.000 0.871 420 V CB 1.632 33.495 31.823 0.067 0.000 0.988 420 V HN 1.090 nan 8.190 nan 0.000 0.432 421 T N 1.360 116.094 114.554 0.300 0.000 2.856 421 T HA 0.251 4.556 4.350 -0.075 0.000 0.306 421 T C 0.297 175.102 174.700 0.175 0.000 1.062 421 T CA -0.232 62.039 62.100 0.286 0.000 1.083 421 T CB 1.195 70.233 68.868 0.284 0.000 0.984 421 T HN 0.750 nan 8.240 nan 0.000 0.542 422 S N 0.540 116.321 115.700 0.135 0.000 2.422 422 S HA 0.371 4.796 4.470 -0.075 0.000 0.308 422 S C 0.497 175.139 174.600 0.070 0.000 1.097 422 S CA -0.914 57.338 58.200 0.087 0.000 1.099 422 S CB 0.690 63.929 63.200 0.064 0.000 0.976 422 S HN 0.727 nan 8.310 nan 0.000 0.471 423 K N 2.103 122.528 120.400 0.040 0.000 2.356 423 K HA 0.137 4.412 4.320 -0.075 0.000 0.195 423 K C 0.161 176.750 176.600 -0.018 0.000 1.037 423 K CA 0.215 56.495 56.287 -0.013 0.000 1.014 423 K CB 0.158 32.623 32.500 -0.058 0.000 0.815 423 K HN 0.655 nan 8.250 nan 0.000 0.507 424 E N 0.835 121.037 120.200 0.002 0.000 2.491 424 E HA 0.071 4.376 4.350 -0.075 0.000 0.250 424 E C 0.860 177.461 176.600 0.002 0.000 1.061 424 E CA 0.855 57.253 56.400 -0.002 0.000 0.942 424 E CB -0.028 29.674 29.700 0.003 0.000 0.957 424 E HN 0.372 nan 8.360 nan 0.000 0.480 425 G N 3.038 111.831 108.800 -0.012 0.000 2.217 425 G HA2 -0.317 3.598 3.960 -0.075 0.000 0.246 425 G HA3 -0.317 3.598 3.960 -0.075 0.000 0.246 425 G C 0.772 175.674 174.900 0.004 0.000 0.990 425 G CA 0.286 45.378 45.100 -0.013 0.000 0.627 425 G HN 0.541 nan 8.290 nan 0.000 0.522 426 I N -0.259 120.321 120.570 0.016 0.000 3.194 426 I HA 0.303 4.428 4.170 -0.075 0.000 0.271 426 I C 2.526 178.634 176.117 -0.016 0.000 1.150 426 I CA 0.112 61.442 61.300 0.049 0.000 1.440 426 I CB -0.378 37.678 38.000 0.094 0.000 1.276 426 I HN 0.119 nan 8.210 nan 0.000 0.457 427 L N 1.544 122.719 121.223 -0.080 0.000 2.129 427 L HA -0.268 4.027 4.340 -0.075 0.000 0.212 427 L C 1.989 178.801 176.870 -0.097 0.000 1.087 427 L CA 1.658 56.404 54.840 -0.158 0.000 0.757 427 L CB -0.558 41.349 42.059 -0.253 0.000 0.896 427 L HN 0.400 nan 8.230 nan 0.000 0.434 428 D N -0.120 120.234 120.400 -0.077 0.000 2.221 428 D HA -0.228 4.367 4.640 -0.075 0.000 0.204 428 D C 2.177 178.422 176.300 -0.090 0.000 0.982 428 D CA 1.188 55.145 54.000 -0.073 0.000 0.857 428 D CB -0.311 40.442 40.800 -0.079 0.000 0.934 428 D HN 0.414 nan 8.370 nan 0.000 0.475 429 L N -0.029 121.134 121.223 -0.101 0.000 2.270 429 L HA 0.073 4.368 4.340 -0.075 0.000 0.210 429 L C 1.145 178.077 176.870 0.103 0.000 1.104 429 L CA 0.102 54.857 54.840 -0.141 0.000 0.804 429 L CB -0.255 41.748 42.059 -0.092 0.000 0.937 429 L HN -0.068 nan 8.230 nan 0.000 0.450 430 L N 0.706 121.971 121.223 0.071 0.000 2.426 430 L HA 0.250 4.545 4.340 -0.075 0.000 0.271 430 L C 0.783 177.714 176.870 0.102 0.000 1.169 430 L CA -0.509 54.397 54.840 0.110 0.000 0.836 430 L CB 0.449 42.557 42.059 0.082 0.000 1.112 430 L HN 0.037 nan 8.230 nan 0.000 0.465 431 A N 4.662 127.555 122.820 0.122 0.000 2.406 431 A HA 0.426 4.701 4.320 -0.075 0.000 0.243 431 A C -2.222 175.399 177.584 0.061 0.000 1.082 431 A CA -1.052 51.039 52.037 0.090 0.000 0.786 431 A CB -0.482 18.571 19.000 0.088 0.000 1.029 431 A HN 0.498 nan 8.150 nan 0.000 0.495 432 P HA 0.315 nan 4.420 nan 0.000 0.268 432 P C 0.920 178.227 177.300 0.011 0.000 1.204 432 P CA 1.633 64.745 63.100 0.021 0.000 0.768 432 P CB 0.717 32.426 31.700 0.016 0.000 0.842 433 G N 1.451 110.240 108.800 -0.018 0.000 2.199 433 G HA2 -0.224 3.691 3.960 -0.075 0.000 0.254 433 G HA3 -0.224 3.691 3.960 -0.075 0.000 0.254 433 G C 0.319 175.155 174.900 -0.108 0.000 0.982 433 G CA 0.055 45.115 45.100 -0.068 0.000 0.632 433 G HN 0.599 nan 8.290 nan 0.000 0.529 434 T N 1.499 116.040 114.554 -0.022 0.000 2.888 434 T HA 0.443 4.748 4.350 -0.075 0.000 0.301 434 T C 0.224 174.956 174.700 0.053 0.000 1.001 434 T CA 0.136 62.251 62.100 0.024 0.000 1.147 434 T CB 0.587 69.504 68.868 0.081 0.000 0.931 434 T HN 0.215 nan 8.240 nan 0.000 0.541 435 Y N 2.684 123.029 120.300 0.076 0.000 2.336 435 Y HA 0.434 4.939 4.550 -0.076 0.000 0.331 435 Y C 0.303 176.373 175.900 0.284 0.000 1.211 435 Y CA -0.474 57.722 58.100 0.160 0.000 1.346 435 Y CB 0.439 39.011 38.460 0.186 0.000 1.271 435 Y HN 0.691 nan 8.280 nan 0.000 0.538 436 Y N 0.056 120.585 120.300 0.381 0.000 2.597 436 Y HA 0.594 5.098 4.550 -0.075 0.000 0.340 436 Y C -1.942 174.150 175.900 0.319 0.000 1.097 436 Y CA -1.954 56.335 58.100 0.314 0.000 1.037 436 Y CB 0.626 39.192 38.460 0.176 0.000 1.305 436 Y HN 0.437 nan 8.280 nan 0.000 0.463 437 L N 3.821 125.216 121.223 0.287 0.000 2.313 437 L HA 0.428 4.723 4.340 -0.075 0.000 0.282 437 L C 0.369 177.274 176.870 0.059 0.000 1.092 437 L CA 0.385 55.180 54.840 -0.076 0.000 0.831 437 L CB 0.795 42.869 42.059 0.025 0.000 1.159 437 L HN 0.891 nan 8.230 nan 0.000 0.442 438 K N 3.348 123.681 120.400 -0.112 0.000 2.099 438 K HA 0.112 4.387 4.320 -0.075 0.000 0.203 438 K C -0.289 176.304 176.600 -0.012 0.000 1.047 438 K CA 0.941 57.243 56.287 0.025 0.000 0.963 438 K CB 0.283 32.768 32.500 -0.024 0.000 0.759 438 K HN 0.803 nan 8.250 nan 0.000 0.451 439 E N -0.630 119.507 120.200 -0.105 0.000 2.401 439 E HA 0.276 4.582 4.350 -0.075 0.000 0.280 439 E C -1.501 174.930 176.600 -0.283 0.000 1.039 439 E CA -0.888 55.376 56.400 -0.226 0.000 0.814 439 E CB 1.698 31.300 29.700 -0.163 0.000 1.275 439 E HN -0.233 nan 8.360 nan 0.000 0.448 440 V N 2.632 122.155 119.914 -0.651 0.000 2.378 440 V HA 0.232 4.307 4.120 -0.075 0.000 0.288 440 V C -0.221 175.714 176.094 -0.264 0.000 1.016 440 V CA -0.555 61.483 62.300 -0.436 0.000 0.840 440 V CB 0.917 32.362 31.823 -0.630 0.000 0.994 440 V HN 0.829 nan 8.190 nan 0.000 0.431 441 D N 3.720 124.128 120.400 0.012 0.000 2.398 441 D HA 0.059 4.654 4.640 -0.075 0.000 0.264 441 D C 1.469 177.726 176.300 -0.072 0.000 1.263 441 D CA 0.189 54.190 54.000 0.002 0.000 1.037 441 D CB 0.589 41.474 40.800 0.141 0.000 1.101 441 D HN 0.448 nan 8.370 nan 0.000 0.551 442 S N -1.369 114.297 115.700 -0.057 0.000 2.515 442 S HA -0.044 4.381 4.470 -0.075 0.000 0.231 442 S C 1.416 175.963 174.600 -0.088 0.000 0.987 442 S CA 0.140 58.282 58.200 -0.097 0.000 0.936 442 S CB -0.634 62.536 63.200 -0.050 0.000 0.766 442 S HN 0.492 nan 8.310 nan 0.000 0.528 443 L N -0.059 121.167 121.223 0.006 0.000 2.872 443 L HA 0.417 4.712 4.340 -0.075 0.000 0.245 443 L C -0.262 176.766 176.870 0.263 0.000 1.211 443 L CA -0.462 54.453 54.840 0.125 0.000 1.013 443 L CB -0.692 41.436 42.059 0.116 0.000 1.326 443 L HN 0.169 nan 8.230 nan 0.000 0.525 444 Y N -1.512 118.807 120.300 0.031 0.000 4.881 444 Y HA -0.292 4.213 4.550 -0.075 0.000 0.241 444 Y C 0.938 176.841 175.900 0.005 0.000 0.985 444 Y CA 0.069 58.181 58.100 0.020 0.000 1.976 444 Y CB -1.802 36.671 38.460 0.022 0.000 1.528 444 Y HN 0.305 nan 8.280 nan 0.000 0.581 445 R N 1.474 122.043 120.500 0.115 0.000 2.389 445 R HA 0.448 4.743 4.340 -0.075 0.000 0.295 445 R C 0.094 176.280 176.300 -0.191 0.000 1.075 445 R CA -0.237 55.839 56.100 -0.040 0.000 1.005 445 R CB 0.501 30.762 30.300 -0.064 0.000 0.987 445 R HN 0.165 nan 8.270 nan 0.000 0.452 446 R N 2.741 123.077 120.500 -0.273 0.000 2.407 446 R HA 0.384 4.680 4.340 -0.075 0.000 0.303 446 R C -0.881 175.086 176.300 -0.555 0.000 0.981 446 R CA -0.473 55.460 56.100 -0.278 0.000 0.905 446 R CB 1.072 31.351 30.300 -0.035 0.000 1.099 446 R HN 0.351 nan 8.270 nan 0.000 0.459 447 F N 1.829 121.613 119.950 -0.277 0.000 2.507 447 F HA 0.414 4.896 4.527 -0.075 0.000 0.325 447 F C -0.530 175.007 175.800 -0.438 0.000 1.116 447 F CA -0.846 57.045 58.000 -0.181 0.000 0.930 447 F CB 1.266 40.196 39.000 -0.117 0.000 1.146 447 F HN 0.333 nan 8.300 nan 0.000 0.447 448 Y N 0.639 121.029 120.300 0.150 0.000 2.468 448 Y HA 0.735 5.240 4.550 -0.075 0.000 0.342 448 Y C 0.554 176.391 175.900 -0.105 0.000 1.021 448 Y CA -1.017 57.105 58.100 0.037 0.000 1.079 448 Y CB 2.121 40.726 38.460 0.242 0.000 1.226 448 Y HN 0.713 nan 8.280 nan 0.000 0.460 449 G N 1.076 109.665 108.800 -0.353 0.000 3.016 449 G HA2 0.658 4.573 3.960 -0.075 0.000 0.270 449 G HA3 0.658 4.573 3.960 -0.075 0.000 0.270 449 G C -1.749 172.900 174.900 -0.418 0.000 1.352 449 G CA -1.076 43.767 45.100 -0.427 0.000 1.060 449 G HN 0.484 nan 8.290 nan 0.000 0.538 450 K N 0.044 120.303 120.400 -0.234 0.000 2.565 450 K HA 0.526 4.801 4.320 -0.075 0.000 0.249 450 K C -0.490 176.130 176.600 0.033 0.000 0.958 450 K CA -0.685 55.447 56.287 -0.258 0.000 0.806 450 K CB 1.461 33.626 32.500 -0.559 0.000 1.194 450 K HN 0.772 nan 8.250 nan 0.000 0.434 451 K N 0.000 120.475 120.400 0.125 0.000 2.780 451 K HA 0.000 4.275 4.320 -0.075 0.000 0.191 451 K CA 0.000 56.319 56.287 0.053 0.000 0.838 451 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 451 K HN 0.000 nan 8.250 nan 0.000 0.543