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 6ald_1_D DATA FIRST_RESID 2 DATA SEQUENCE HSHPALTPEQ KKELSDIAHR IVAPGKGILA ADESTGSIAK RLQSIGTENT DATA SEQUENCE EENRRFYRQL LLTADDRVNP CIGGVILFHE TLYQKADDGR PFPQVIKSKG DATA SEQUENCE GVVGIKVDKG VVPLAGTNGE TTTQGLDGLS ERCAQYKKDG ADFAAWRCVL DATA SEQUENCE KIGEHTPSAL AIMENANVLA RYASICQQNG IVPIVEPEIL PDGDHDLKRC DATA SEQUENCE QYVTEKVLAA VYKALSDHHI YLEGTLLKPN MVTPGHACTQ KYSHEEIAMA DATA SEQUENCE TVTALRRTVP PAVTGVTFLS GGQSEEEASI NLNAINKCPL LKPWALTFSY DATA SEQUENCE GRALQASALK AWGGKKENLK AAQEEYVKRA LANSLACQGK YTP 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.390 175.328 0.103 0.000 0.993 2 H CA 0.000 56.099 56.048 0.086 0.000 1.023 2 H CB 0.000 29.818 29.762 0.094 0.000 1.292 3 S N 1.422 117.333 115.700 0.352 0.000 2.498 3 S HA 0.150 4.621 4.470 0.002 0.000 0.314 3 S C -0.698 173.987 174.600 0.142 0.000 1.141 3 S CA -0.053 58.277 58.200 0.216 0.000 1.087 3 S CB -0.507 62.765 63.200 0.119 0.000 1.178 3 S HN 0.600 nan 8.310 nan 0.000 0.533 4 H N 3.551 122.653 119.070 0.054 0.000 2.854 4 H HA 0.396 4.953 4.556 0.002 0.000 0.275 4 H C -2.260 173.036 175.328 -0.053 0.000 1.198 4 H CA -1.330 54.709 56.048 -0.016 0.000 1.489 4 H CB 0.731 30.462 29.762 -0.053 0.000 1.519 4 H HN 0.572 nan 8.280 nan 0.000 0.503 5 P HA -0.011 nan 4.420 nan 0.000 0.260 5 P C 0.350 177.640 177.300 -0.017 0.000 1.172 5 P CA 0.113 63.203 63.100 -0.017 0.000 0.760 5 P CB 1.134 32.808 31.700 -0.044 0.000 0.773 6 A N 3.985 126.790 122.820 -0.026 0.000 2.030 6 A HA 0.185 4.506 4.320 0.002 0.000 0.215 6 A C 0.862 178.427 177.584 -0.032 0.000 1.164 6 A CA 0.708 52.728 52.037 -0.028 0.000 0.697 6 A CB -0.041 18.952 19.000 -0.011 0.000 0.827 6 A HN 0.531 nan 8.150 nan 0.000 0.457 7 L N -0.050 121.139 121.223 -0.057 0.000 2.388 7 L HA 0.417 4.758 4.340 0.002 0.000 0.264 7 L C 0.161 176.965 176.870 -0.110 0.000 0.998 7 L CA -0.846 53.938 54.840 -0.094 0.000 0.817 7 L CB 2.403 44.364 42.059 -0.162 0.000 1.338 7 L HN 0.248 nan 8.230 nan 0.000 0.414 8 T N -2.415 112.080 114.554 -0.098 0.000 2.881 8 T HA 0.365 4.716 4.350 0.002 0.000 0.278 8 T C -2.119 172.511 174.700 -0.115 0.000 0.982 8 T CA -1.793 60.255 62.100 -0.087 0.000 0.989 8 T CB 1.538 70.372 68.868 -0.058 0.000 1.058 8 T HN 0.301 nan 8.240 nan 0.000 0.529 9 P HA -0.032 nan 4.420 nan 0.000 0.216 9 P C 1.181 178.436 177.300 -0.076 0.000 1.150 9 P CA 0.975 64.021 63.100 -0.090 0.000 0.837 9 P CB 0.044 31.712 31.700 -0.054 0.000 0.786 10 E N -0.497 119.670 120.200 -0.054 0.000 2.106 10 E HA -0.169 4.182 4.350 0.002 0.000 0.192 10 E C 2.184 178.763 176.600 -0.035 0.000 0.984 10 E CA 1.126 57.506 56.400 -0.034 0.000 0.806 10 E CB -0.690 28.996 29.700 -0.024 0.000 0.750 10 E HN 0.374 nan 8.360 nan 0.000 0.458 11 Q N 0.193 119.958 119.800 -0.058 0.000 2.123 11 Q HA -0.085 4.256 4.340 0.002 0.000 0.199 11 Q C 1.928 177.884 176.000 -0.074 0.000 0.966 11 Q CA 1.117 56.888 55.803 -0.053 0.000 0.845 11 Q CB -0.001 28.699 28.738 -0.063 0.000 0.907 11 Q HN 0.146 nan 8.270 nan 0.000 0.439 12 K N 0.783 121.069 120.400 -0.190 0.000 2.057 12 K HA -0.174 4.147 4.320 0.002 0.000 0.207 12 K C 2.032 178.652 176.600 0.034 0.000 1.049 12 K CA 1.185 57.265 56.287 -0.344 0.000 0.931 12 K CB -0.053 32.002 32.500 -0.742 0.000 0.714 12 K HN 0.009 nan 8.250 nan 0.000 0.440 13 K N 1.526 121.935 120.400 0.015 0.000 2.026 13 K HA -0.212 4.109 4.320 0.002 0.000 0.208 13 K C 2.077 178.728 176.600 0.084 0.000 1.048 13 K CA 1.559 57.886 56.287 0.066 0.000 0.929 13 K CB 0.050 32.564 32.500 0.024 0.000 0.713 13 K HN 0.099 nan 8.250 nan 0.000 0.439 14 E N 0.474 120.710 120.200 0.060 0.000 2.058 14 E HA -0.199 4.152 4.350 0.002 0.000 0.194 14 E C 2.098 178.756 176.600 0.098 0.000 0.997 14 E CA 1.394 57.833 56.400 0.065 0.000 0.801 14 E CB -0.035 29.692 29.700 0.044 0.000 0.746 14 E HN 0.350 nan 8.360 nan 0.000 0.450 15 L N 0.058 121.359 121.223 0.130 0.000 2.027 15 L HA -0.155 4.186 4.340 0.002 0.000 0.206 15 L C 2.789 179.767 176.870 0.180 0.000 1.074 15 L CA 1.125 56.062 54.840 0.162 0.000 0.745 15 L CB -0.465 41.729 42.059 0.224 0.000 0.898 15 L HN 0.119 nan 8.230 nan 0.000 0.433 16 S N -0.271 115.586 115.700 0.262 0.000 2.356 16 S HA -0.215 4.256 4.470 0.002 0.000 0.223 16 S C 1.680 176.454 174.600 0.290 0.000 1.032 16 S CA 1.665 60.024 58.200 0.266 0.000 1.005 16 S CB -0.238 63.149 63.200 0.313 0.000 0.867 16 S HN 0.372 nan 8.310 nan 0.000 0.449 17 D N 1.290 121.796 120.400 0.177 0.000 2.092 17 D HA -0.077 4.564 4.640 0.002 0.000 0.193 17 D C 1.903 178.275 176.300 0.120 0.000 0.994 17 D CA 1.438 55.510 54.000 0.120 0.000 0.828 17 D CB -0.504 40.337 40.800 0.068 0.000 0.963 17 D HN 0.483 nan 8.370 nan 0.000 0.450 18 I N 1.052 121.681 120.570 0.099 0.000 2.163 18 I HA -0.284 3.887 4.170 0.002 0.000 0.243 18 I C 2.487 178.621 176.117 0.027 0.000 1.085 18 I CA 1.154 62.498 61.300 0.073 0.000 1.347 18 I CB -0.274 37.779 38.000 0.089 0.000 1.044 18 I HN -0.067 nan 8.210 nan 0.000 0.408 19 A N 0.278 123.105 122.820 0.012 0.000 1.883 19 A HA -0.279 4.042 4.320 0.002 0.000 0.217 19 A C 2.079 179.570 177.584 -0.155 0.000 1.186 19 A CA 2.029 54.000 52.037 -0.110 0.000 0.624 19 A CB -1.103 17.808 19.000 -0.148 0.000 0.822 19 A HN 0.453 nan 8.150 nan 0.000 0.444 20 H N -1.242 117.793 119.070 -0.058 0.000 2.389 20 H HA 0.001 4.558 4.556 0.002 0.000 0.299 20 H C 2.314 177.605 175.328 -0.062 0.000 1.081 20 H CA 1.585 57.600 56.048 -0.054 0.000 1.345 20 H CB -0.057 29.687 29.762 -0.030 0.000 1.393 20 H HN 0.407 nan 8.280 nan 0.000 0.520 21 R N 0.251 120.792 120.500 0.067 0.000 2.083 21 R HA -0.133 4.208 4.340 0.002 0.000 0.237 21 R C 2.093 178.364 176.300 -0.048 0.000 1.137 21 R CA 1.706 57.815 56.100 0.015 0.000 0.951 21 R CB -0.283 30.031 30.300 0.023 0.000 0.851 21 R HN 0.316 nan 8.270 nan 0.000 0.434 22 I N 0.397 120.902 120.570 -0.108 0.000 2.208 22 I HA -0.214 3.957 4.170 0.002 0.000 0.245 22 I C 1.730 177.712 176.117 -0.224 0.000 1.097 22 I CA 1.155 62.331 61.300 -0.206 0.000 1.363 22 I CB -0.098 37.675 38.000 -0.378 0.000 1.051 22 I HN 0.098 nan 8.210 nan 0.000 0.413 23 V N -1.331 118.465 119.914 -0.197 0.000 3.249 23 V HA 0.514 4.635 4.120 0.002 0.000 0.338 23 V C 0.975 177.006 176.094 -0.104 0.000 1.363 23 V CA -0.689 61.499 62.300 -0.187 0.000 1.205 23 V CB -1.246 30.458 31.823 -0.197 0.000 1.164 23 V HN 0.186 nan 8.190 nan 0.000 0.458 24 A N 1.580 124.359 122.820 -0.067 0.000 2.547 24 A HA 0.402 4.723 4.320 0.002 0.000 0.233 24 A C -1.881 175.687 177.584 -0.026 0.000 1.067 24 A CA -0.573 51.451 52.037 -0.021 0.000 0.763 24 A CB -0.738 18.255 19.000 -0.011 0.000 1.007 24 A HN 0.475 nan 8.150 nan 0.000 0.506 25 P HA 0.116 nan 4.420 nan 0.000 0.259 25 P C 1.096 178.402 177.300 0.009 0.000 1.163 25 P CA 2.135 65.239 63.100 0.008 0.000 0.760 25 P CB 0.199 31.908 31.700 0.015 0.000 0.762 26 G N 2.241 111.054 108.800 0.023 0.000 2.234 26 G HA2 -0.284 3.677 3.960 0.002 0.000 0.260 26 G HA3 -0.284 3.677 3.960 0.002 0.000 0.260 26 G C 0.138 175.063 174.900 0.042 0.000 0.987 26 G CA 0.039 45.166 45.100 0.045 0.000 0.625 26 G HN 0.543 nan 8.290 nan 0.000 0.532 27 K N 0.471 120.852 120.400 -0.032 0.000 2.110 27 K HA 0.617 4.938 4.320 0.002 0.000 0.263 27 K C 0.666 177.054 176.600 -0.353 0.000 0.975 27 K CA 0.079 56.299 56.287 -0.111 0.000 0.895 27 K CB 1.645 34.081 32.500 -0.107 0.000 1.060 27 K HN 0.351 nan 8.250 nan 0.000 0.448 28 G N 1.361 109.776 108.800 -0.642 0.000 3.086 28 G HA2 0.658 4.619 3.960 0.002 0.000 0.282 28 G HA3 0.658 4.619 3.960 0.002 0.000 0.282 28 G C -1.251 173.120 174.900 -0.881 0.000 1.343 28 G CA -0.736 43.450 45.100 -1.523 0.000 0.895 28 G HN 0.459 nan 8.290 nan 0.000 0.557 29 I N 0.138 120.208 120.570 -0.832 0.000 2.509 29 I HA 0.373 4.544 4.170 0.002 0.000 0.293 29 I C -1.124 175.011 176.117 0.030 0.000 1.020 29 I CA -0.778 60.369 61.300 -0.254 0.000 1.088 29 I CB 2.350 40.227 38.000 -0.206 0.000 1.267 29 I HN 0.330 nan 8.210 nan 0.000 0.430 30 L N 6.584 127.879 121.223 0.120 0.000 2.265 30 L HA 0.676 5.017 4.340 0.002 0.000 0.289 30 L C 0.007 176.945 176.870 0.114 0.000 1.033 30 L CA -0.028 54.918 54.840 0.177 0.000 0.814 30 L CB 1.150 43.307 42.059 0.163 0.000 1.203 30 L HN 0.664 nan 8.230 nan 0.000 0.423 31 A N 4.868 127.767 122.820 0.131 0.000 2.506 31 A HA 0.667 4.988 4.320 0.002 0.000 0.320 31 A C 0.639 178.252 177.584 0.049 0.000 1.424 31 A CA 0.150 52.248 52.037 0.102 0.000 1.044 31 A CB -0.040 19.039 19.000 0.132 0.000 1.140 31 A HN 1.081 nan 8.150 nan 0.000 0.538 32 A N 2.596 125.416 122.820 0.000 0.000 2.630 32 A HA 0.381 4.702 4.320 0.002 0.000 0.290 32 A C 0.488 178.069 177.584 -0.005 0.000 1.267 32 A CA 0.247 52.255 52.037 -0.048 0.000 0.950 32 A CB -0.217 18.687 19.000 -0.160 0.000 1.144 32 A HN 0.698 nan 8.150 nan 0.000 0.527 33 D N -0.493 119.928 120.400 0.034 0.000 2.336 33 D HA 0.127 4.768 4.640 0.002 0.000 0.228 33 D C -0.254 176.063 176.300 0.028 0.000 1.120 33 D CA -0.171 53.881 54.000 0.087 0.000 0.839 33 D CB -0.371 40.486 40.800 0.096 0.000 0.932 33 D HN 0.283 nan 8.370 nan 0.000 0.509 34 E N 1.032 121.217 120.200 -0.024 0.000 2.694 34 E HA 0.061 4.412 4.350 0.002 0.000 0.250 34 E C 0.818 177.235 176.600 -0.305 0.000 0.963 34 E CA 0.017 56.360 56.400 -0.095 0.000 0.949 34 E CB 0.413 30.088 29.700 -0.041 0.000 0.911 34 E HN 0.326 nan 8.360 nan 0.000 0.500 35 S N 2.224 117.682 115.700 -0.403 0.000 2.602 35 S HA 0.050 4.521 4.470 0.002 0.000 0.257 35 S C 1.552 175.780 174.600 -0.621 0.000 1.250 35 S CA 0.201 57.898 58.200 -0.839 0.000 0.986 35 S CB 0.357 63.289 63.200 -0.447 0.000 1.040 35 S HN 0.641 nan 8.310 nan 0.000 0.562 36 T N -1.178 113.056 114.554 -0.533 0.000 2.595 36 T HA 0.012 4.363 4.350 0.002 0.000 0.264 36 T C 2.057 176.673 174.700 -0.139 0.000 1.058 36 T CA 1.414 63.371 62.100 -0.238 0.000 1.166 36 T CB -1.735 67.076 68.868 -0.095 0.000 0.863 36 T HN 0.908 nan 8.240 nan 0.000 0.415 37 G N 1.035 109.769 108.800 -0.111 0.000 2.471 37 G HA2 -0.062 3.899 3.960 0.002 0.000 0.219 37 G HA3 -0.062 3.899 3.960 0.002 0.000 0.219 37 G C 1.825 176.682 174.900 -0.072 0.000 1.125 37 G CA 0.997 46.055 45.100 -0.071 0.000 0.775 37 G HN 0.637 nan 8.290 nan 0.000 0.548 38 S N 0.954 116.593 115.700 -0.101 0.000 2.335 38 S HA -0.059 4.412 4.470 0.002 0.000 0.217 38 S C 2.129 176.694 174.600 -0.060 0.000 1.032 38 S CA 0.767 58.920 58.200 -0.078 0.000 0.985 38 S CB -0.316 62.828 63.200 -0.094 0.000 0.896 38 S HN 0.180 nan 8.310 nan 0.000 0.445 39 I N 2.732 123.255 120.570 -0.078 0.000 2.614 39 I HA 0.037 4.208 4.170 0.002 0.000 0.258 39 I C 2.289 178.393 176.117 -0.023 0.000 1.189 39 I CA 0.117 61.397 61.300 -0.033 0.000 1.462 39 I CB -1.109 36.877 38.000 -0.023 0.000 1.092 39 I HN 0.251 nan 8.210 nan 0.000 0.442 40 A N 0.888 123.687 122.820 -0.035 0.000 1.902 40 A HA -0.213 4.108 4.320 0.002 0.000 0.217 40 A C 2.251 179.820 177.584 -0.024 0.000 1.181 40 A CA 1.805 53.828 52.037 -0.023 0.000 0.623 40 A CB -0.560 18.424 19.000 -0.027 0.000 0.818 40 A HN 0.457 nan 8.150 nan 0.000 0.443 41 K N -0.641 119.742 120.400 -0.028 0.000 2.097 41 K HA -0.105 4.216 4.320 0.002 0.000 0.205 41 K C 1.978 178.560 176.600 -0.030 0.000 1.050 41 K CA 0.817 57.087 56.287 -0.027 0.000 0.938 41 K CB -0.343 32.143 32.500 -0.023 0.000 0.718 41 K HN 0.279 nan 8.250 nan 0.000 0.442 42 R N 1.484 121.966 120.500 -0.030 0.000 2.088 42 R HA -0.017 4.324 4.340 0.002 0.000 0.232 42 R C 2.573 178.837 176.300 -0.059 0.000 1.136 42 R CA 1.121 57.196 56.100 -0.041 0.000 0.926 42 R CB -1.235 29.039 30.300 -0.044 0.000 0.837 42 R HN 0.240 nan 8.270 nan 0.000 0.429 43 L N 1.276 122.469 121.223 -0.050 0.000 2.187 43 L HA -0.199 4.142 4.340 0.002 0.000 0.213 43 L C 2.826 179.651 176.870 -0.075 0.000 1.100 43 L CA 1.284 56.093 54.840 -0.053 0.000 0.765 43 L CB -0.478 41.580 42.059 -0.000 0.000 0.904 43 L HN 0.358 nan 8.230 nan 0.000 0.437 44 Q N 0.413 120.180 119.800 -0.055 0.000 2.049 44 Q HA -0.198 4.143 4.340 0.002 0.000 0.198 44 Q C 2.310 178.273 176.000 -0.061 0.000 0.971 44 Q CA 1.982 57.753 55.803 -0.054 0.000 0.833 44 Q CB -0.024 28.691 28.738 -0.039 0.000 0.896 44 Q HN 0.559 nan 8.270 nan 0.000 0.434 45 S N 0.763 116.431 115.700 -0.055 0.000 2.465 45 S HA -0.137 4.334 4.470 0.002 0.000 0.241 45 S C 1.430 175.991 174.600 -0.065 0.000 1.000 45 S CA 1.100 59.270 58.200 -0.050 0.000 0.964 45 S CB -0.663 62.515 63.200 -0.037 0.000 0.763 45 S HN 0.588 nan 8.310 nan 0.000 0.512 46 I N -2.872 117.640 120.570 -0.096 0.000 3.176 46 I HA 0.620 4.791 4.170 0.002 0.000 0.339 46 I C 0.642 176.656 176.117 -0.171 0.000 1.505 46 I CA -0.600 60.620 61.300 -0.132 0.000 0.969 46 I CB -0.153 37.748 38.000 -0.164 0.000 1.636 46 I HN 0.096 nan 8.210 nan 0.000 0.523 47 G N 2.049 110.773 108.800 -0.126 0.000 2.332 47 G HA2 -0.219 3.743 3.960 0.002 0.000 0.277 47 G HA3 -0.219 3.743 3.960 0.002 0.000 0.277 47 G C -0.051 174.750 174.900 -0.165 0.000 0.884 47 G CA 0.910 45.936 45.100 -0.123 0.000 1.251 47 G HN 0.586 nan 8.290 nan 0.000 0.462 48 T N 0.741 115.196 114.554 -0.165 0.000 2.937 48 T HA 0.341 4.692 4.350 0.002 0.000 0.297 48 T C -0.010 174.631 174.700 -0.098 0.000 0.991 48 T CA -0.737 61.250 62.100 -0.189 0.000 0.990 48 T CB 1.889 70.560 68.868 -0.327 0.000 0.991 48 T HN 0.418 nan 8.240 nan 0.000 0.440 49 E N 2.435 122.592 120.200 -0.071 0.000 2.529 49 E HA -0.057 4.294 4.350 0.002 0.000 0.259 49 E C 0.197 176.801 176.600 0.006 0.000 0.966 49 E CA -0.085 56.298 56.400 -0.028 0.000 0.937 49 E CB 0.361 30.049 29.700 -0.020 0.000 0.923 49 E HN 0.369 nan 8.360 nan 0.000 0.468 50 N N 3.482 122.190 118.700 0.014 0.000 3.050 50 N HA -0.013 4.728 4.740 0.002 0.000 0.289 50 N C -1.171 174.372 175.510 0.056 0.000 1.209 50 N CA -0.026 53.047 53.050 0.039 0.000 1.154 50 N CB -0.084 38.417 38.487 0.023 0.000 1.444 50 N HN 0.319 nan 8.380 nan 0.000 0.529 51 T N -1.844 112.756 114.554 0.077 0.000 2.925 51 T HA 0.229 4.580 4.350 0.002 0.000 0.285 51 T C 1.119 175.889 174.700 0.117 0.000 1.021 51 T CA -0.839 61.311 62.100 0.083 0.000 1.042 51 T CB 1.884 70.795 68.868 0.071 0.000 1.037 51 T HN 0.383 nan 8.240 nan 0.000 0.481 52 E N 0.433 120.700 120.200 0.112 0.000 2.160 52 E HA -0.264 4.087 4.350 0.002 0.000 0.195 52 E C 1.750 178.445 176.600 0.159 0.000 0.991 52 E CA 1.512 57.993 56.400 0.135 0.000 0.810 52 E CB -0.072 29.699 29.700 0.118 0.000 0.742 52 E HN 0.760 nan 8.360 nan 0.000 0.466 53 E N 0.880 121.166 120.200 0.144 0.000 2.072 53 E HA -0.179 4.172 4.350 0.002 0.000 0.191 53 E C 1.678 178.424 176.600 0.243 0.000 0.985 53 E CA 1.580 58.080 56.400 0.166 0.000 0.801 53 E CB -0.285 29.486 29.700 0.119 0.000 0.750 53 E HN 0.273 nan 8.360 nan 0.000 0.452 54 N N 0.358 119.203 118.700 0.242 0.000 2.142 54 N HA -0.077 4.664 4.740 0.002 0.000 0.186 54 N C 1.799 177.566 175.510 0.429 0.000 1.023 54 N CA 1.055 54.327 53.050 0.369 0.000 0.852 54 N CB -0.205 38.460 38.487 0.297 0.000 0.998 54 N HN 0.196 nan 8.380 nan 0.000 0.424 55 R N 0.671 121.355 120.500 0.306 0.000 2.081 55 R HA -0.002 4.339 4.340 0.002 0.000 0.235 55 R C 2.228 178.681 176.300 0.255 0.000 1.131 55 R CA 0.760 57.025 56.100 0.275 0.000 0.960 55 R CB -0.206 30.221 30.300 0.210 0.000 0.856 55 R HN 0.208 nan 8.270 nan 0.000 0.436 56 R N 0.089 120.754 120.500 0.276 0.000 2.096 56 R HA -0.162 4.179 4.340 0.002 0.000 0.235 56 R C 2.037 178.521 176.300 0.306 0.000 1.127 56 R CA 1.394 57.687 56.100 0.321 0.000 0.968 56 R CB -0.206 30.253 30.300 0.264 0.000 0.861 56 R HN 0.163 nan 8.270 nan 0.000 0.440 57 F N 0.034 120.074 119.950 0.150 0.000 2.128 57 F HA -0.210 4.318 4.527 0.002 0.000 0.295 57 F C 2.069 177.794 175.800 -0.124 0.000 1.100 57 F CA 1.341 59.386 58.000 0.076 0.000 1.260 57 F CB -0.632 38.465 39.000 0.163 0.000 1.009 57 F HN 0.014 nan 8.300 nan 0.000 0.476 58 Y N 1.161 121.297 120.300 -0.272 0.000 2.207 58 Y HA -0.194 4.357 4.550 0.002 0.000 0.287 58 Y C 2.396 177.973 175.900 -0.539 0.000 1.156 58 Y CA 1.711 59.382 58.100 -0.715 0.000 1.182 58 Y CB -0.569 37.544 38.460 -0.578 0.000 0.979 58 Y HN -0.083 nan 8.280 nan 0.000 0.521 59 R N 0.469 120.682 120.500 -0.479 0.000 2.066 59 R HA -0.143 4.198 4.340 0.002 0.000 0.232 59 R C 2.471 178.320 176.300 -0.753 0.000 1.131 59 R CA 1.751 57.456 56.100 -0.659 0.000 0.955 59 R CB -0.999 28.993 30.300 -0.513 0.000 0.851 59 R HN 0.618 nan 8.270 nan 0.000 0.432 60 Q N 0.420 119.915 119.800 -0.509 0.000 2.135 60 Q HA -0.185 4.156 4.340 0.002 0.000 0.204 60 Q C 1.995 177.728 176.000 -0.445 0.000 0.981 60 Q CA 1.753 57.370 55.803 -0.310 0.000 0.856 60 Q CB -0.278 28.475 28.738 0.026 0.000 0.902 60 Q HN 0.428 nan 8.270 nan 0.000 0.425 61 L N 0.242 121.076 121.223 -0.648 0.000 2.043 61 L HA -0.225 4.116 4.340 0.002 0.000 0.212 61 L C 2.107 178.671 176.870 -0.510 0.000 1.075 61 L CA 1.373 55.832 54.840 -0.634 0.000 0.752 61 L CB -0.113 41.461 42.059 -0.809 0.000 0.891 61 L HN 0.334 nan 8.230 nan 0.000 0.432 62 L N -0.834 119.989 121.223 -0.667 0.000 2.068 62 L HA -0.141 4.200 4.340 0.002 0.000 0.204 62 L C 2.359 178.947 176.870 -0.470 0.000 1.076 62 L CA 0.770 55.175 54.840 -0.725 0.000 0.753 62 L CB -0.446 41.028 42.059 -0.975 0.000 0.910 62 L HN 0.245 nan 8.230 nan 0.000 0.439 63 L N -0.424 120.534 121.223 -0.441 0.000 2.362 63 L HA -0.072 4.269 4.340 0.002 0.000 0.219 63 L C 2.072 178.861 176.870 -0.135 0.000 1.134 63 L CA 1.312 55.985 54.840 -0.279 0.000 0.807 63 L CB -1.005 40.824 42.059 -0.384 0.000 0.927 63 L HN 0.434 nan 8.230 nan 0.000 0.447 64 T N -3.303 111.166 114.554 -0.141 0.000 3.092 64 T HA 0.445 4.796 4.350 0.002 0.000 0.258 64 T C 0.820 175.501 174.700 -0.032 0.000 1.031 64 T CA 0.015 62.076 62.100 -0.065 0.000 0.925 64 T CB 0.091 68.919 68.868 -0.067 0.000 1.036 64 T HN 0.161 nan 8.240 nan 0.000 0.544 65 A N 2.848 125.668 122.820 -0.000 0.000 2.547 65 A HA 0.391 4.712 4.320 0.002 0.000 0.233 65 A C 0.621 178.228 177.584 0.038 0.000 1.067 65 A CA -0.160 51.912 52.037 0.058 0.000 0.763 65 A CB -0.353 18.774 19.000 0.211 0.000 1.007 65 A HN 0.764 nan 8.150 nan 0.000 0.506 66 D N 0.514 120.929 120.400 0.025 0.000 2.341 66 D HA -0.037 4.604 4.640 0.002 0.000 0.235 66 D C 0.130 176.435 176.300 0.009 0.000 1.265 66 D CA 0.233 54.241 54.000 0.013 0.000 0.888 66 D CB 0.328 41.133 40.800 0.009 0.000 1.192 66 D HN 0.431 nan 8.370 nan 0.000 0.462 67 D N -0.267 120.137 120.400 0.007 0.000 2.403 67 D HA -0.097 4.544 4.640 0.002 0.000 0.227 67 D C 1.707 178.005 176.300 -0.004 0.000 0.995 67 D CA 0.492 54.495 54.000 0.004 0.000 0.928 67 D CB -0.122 40.681 40.800 0.006 0.000 0.887 67 D HN 0.413 nan 8.370 nan 0.000 0.529 68 R N -0.048 120.444 120.500 -0.013 0.000 2.152 68 R HA -0.042 4.299 4.340 0.002 0.000 0.232 68 R C 2.125 178.400 176.300 -0.041 0.000 1.117 68 R CA 0.269 56.355 56.100 -0.024 0.000 0.981 68 R CB -0.158 30.123 30.300 -0.031 0.000 0.870 68 R HN 0.040 nan 8.270 nan 0.000 0.451 69 V N 1.012 120.896 119.914 -0.050 0.000 3.129 69 V HA -0.115 4.006 4.120 0.002 0.000 0.259 69 V C 0.951 177.035 176.094 -0.016 0.000 1.116 69 V CA 1.089 63.346 62.300 -0.072 0.000 1.127 69 V CB -0.288 31.475 31.823 -0.100 0.000 0.742 69 V HN 0.313 nan 8.190 nan 0.000 0.474 70 N N 1.681 120.380 118.700 -0.001 0.000 2.021 70 N HA -0.128 4.613 4.740 0.002 0.000 0.198 70 N C -0.710 174.805 175.510 0.009 0.000 1.041 70 N CA 2.359 55.415 53.050 0.009 0.000 0.862 70 N CB -1.580 36.912 38.487 0.008 0.000 1.048 70 N HN 0.444 nan 8.380 nan 0.000 0.427 71 P HA 0.100 nan 4.420 nan 0.000 0.233 71 P C 0.461 177.772 177.300 0.018 0.000 1.167 71 P CA 0.809 63.914 63.100 0.009 0.000 0.770 71 P CB -0.029 31.675 31.700 0.008 0.000 0.837 72 C N -0.796 118.519 119.300 0.026 0.000 2.551 72 C HA 0.235 4.696 4.460 0.002 0.000 0.277 72 C C 1.188 176.235 174.990 0.095 0.000 1.349 72 C CA -0.163 58.899 59.018 0.074 0.000 1.750 72 C CB -0.481 27.291 27.740 0.053 0.000 2.058 72 C HN 0.087 nan 8.230 nan 0.000 0.518 73 I N 2.123 122.721 120.570 0.047 0.000 2.359 73 I HA 0.285 4.456 4.170 0.002 0.000 0.284 73 I C 1.212 177.318 176.117 -0.017 0.000 1.018 73 I CA 0.245 61.563 61.300 0.029 0.000 1.173 73 I CB 0.446 38.497 38.000 0.085 0.000 1.326 73 I HN 0.252 nan 8.210 nan 0.000 0.462 74 G N 4.352 113.101 108.800 -0.085 0.000 2.838 74 G HA2 0.410 4.371 3.960 0.002 0.000 0.210 74 G HA3 0.410 4.371 3.960 0.002 0.000 0.210 74 G C 0.582 175.449 174.900 -0.055 0.000 1.153 74 G CA 0.199 45.251 45.100 -0.080 0.000 0.778 74 G HN 0.742 nan 8.290 nan 0.000 0.539 75 G N -1.459 107.317 108.800 -0.040 0.000 2.667 75 G HA2 0.525 4.486 3.960 0.002 0.000 0.294 75 G HA3 0.525 4.486 3.960 0.002 0.000 0.294 75 G C -2.054 172.930 174.900 0.140 0.000 1.467 75 G CA -0.026 45.128 45.100 0.090 0.000 0.852 75 G HN 0.862 nan 8.290 nan 0.000 0.521 76 V N 1.499 121.552 119.914 0.232 0.000 2.733 76 V HA 0.742 4.863 4.120 0.002 0.000 0.306 76 V C -0.900 175.247 176.094 0.088 0.000 1.084 76 V CA -0.969 61.409 62.300 0.130 0.000 0.905 76 V CB 1.309 33.143 31.823 0.019 0.000 1.010 76 V HN 0.758 nan 8.190 nan 0.000 0.424 77 I N 6.938 127.559 120.570 0.085 0.000 2.365 77 I HA 0.479 4.650 4.170 0.002 0.000 0.291 77 I C -0.203 175.872 176.117 -0.069 0.000 1.004 77 I CA -0.312 60.969 61.300 -0.031 0.000 1.311 77 I CB 1.174 39.219 38.000 0.074 0.000 1.401 77 I HN 0.443 nan 8.210 nan 0.000 0.491 78 L N 5.034 126.179 121.223 -0.131 0.000 2.319 78 L HA 0.545 4.887 4.340 0.002 0.000 0.267 78 L C -0.469 176.396 176.870 -0.009 0.000 1.011 78 L CA -0.767 54.025 54.840 -0.080 0.000 0.818 78 L CB 1.917 43.896 42.059 -0.134 0.000 1.316 78 L HN 0.412 nan 8.230 nan 0.000 0.432 79 F N -0.234 119.671 119.950 -0.075 0.000 2.370 79 F HA 0.236 4.764 4.527 0.002 0.000 0.319 79 F C 1.482 177.299 175.800 0.027 0.000 1.129 79 F CA -0.004 57.986 58.000 -0.016 0.000 1.109 79 F CB 0.814 39.829 39.000 0.026 0.000 1.262 79 F HN 0.543 nan 8.300 nan 0.000 0.534 80 H N 1.477 120.002 119.070 -0.908 0.000 2.265 80 H HA -0.226 4.331 4.556 0.002 0.000 0.293 80 H C 2.170 177.466 175.328 -0.053 0.000 1.089 80 H CA 2.697 58.486 56.048 -0.432 0.000 1.244 80 H CB -0.257 29.205 29.762 -0.500 0.000 1.355 80 H HN 0.801 nan 8.280 nan 0.000 0.485 81 E N -0.844 119.354 120.200 -0.003 0.000 2.035 81 E HA -0.257 4.094 4.350 0.002 0.000 0.204 81 E C 2.048 178.747 176.600 0.164 0.000 1.025 81 E CA 2.466 58.979 56.400 0.190 0.000 0.835 81 E CB -0.295 29.631 29.700 0.377 0.000 0.764 81 E HN 0.623 nan 8.360 nan 0.000 0.457 82 T N 1.621 116.295 114.554 0.201 0.000 2.699 82 T HA -0.214 4.137 4.350 0.002 0.000 0.268 82 T C 1.834 176.617 174.700 0.138 0.000 1.036 82 T CA 1.380 63.609 62.100 0.215 0.000 1.147 82 T CB -0.407 68.538 68.868 0.128 0.000 0.862 82 T HN 0.196 nan 8.240 nan 0.000 0.446 83 L N -0.000 121.164 121.223 -0.098 0.000 2.349 83 L HA -0.055 4.286 4.340 0.002 0.000 0.220 83 L C 0.905 177.430 176.870 -0.576 0.000 1.130 83 L CA 1.538 56.165 54.840 -0.355 0.000 0.791 83 L CB -0.413 41.306 42.059 -0.566 0.000 0.918 83 L HN 0.307 nan 8.230 nan 0.000 0.444 84 Y N -1.511 118.748 120.300 -0.067 0.000 2.660 84 Y HA 0.363 4.914 4.550 0.002 0.000 0.254 84 Y C 0.817 176.663 175.900 -0.089 0.000 1.176 84 Y CA -0.640 57.408 58.100 -0.088 0.000 1.195 84 Y CB 0.003 38.380 38.460 -0.137 0.000 1.190 84 Y HN 0.197 nan 8.280 nan 0.000 0.535 85 Q N 0.758 120.550 119.800 -0.014 0.000 2.180 85 Q HA 0.501 4.842 4.340 0.002 0.000 0.241 85 Q C -0.496 175.110 176.000 -0.656 0.000 0.970 85 Q CA -0.823 54.855 55.803 -0.209 0.000 0.919 85 Q CB 1.601 30.311 28.738 -0.047 0.000 1.222 85 Q HN 0.126 nan 8.270 nan 0.000 0.482 86 K N -0.134 119.817 120.400 -0.749 0.000 2.395 86 K HA 0.700 5.021 4.320 0.002 0.000 0.247 86 K C -1.112 175.021 176.600 -0.778 0.000 0.973 86 K CA -0.863 54.980 56.287 -0.739 0.000 0.828 86 K CB 1.801 34.112 32.500 -0.314 0.000 1.272 86 K HN 0.609 nan 8.250 nan 0.000 0.439 87 A N 0.730 123.264 122.820 -0.477 0.000 2.296 87 A HA 0.101 4.422 4.320 0.002 0.000 0.264 87 A C 0.485 178.024 177.584 -0.075 0.000 1.097 87 A CA -0.189 51.768 52.037 -0.134 0.000 0.811 87 A CB 0.030 19.049 19.000 0.031 0.000 1.072 87 A HN 0.821 nan 8.150 nan 0.000 0.495 88 D N 0.505 120.908 120.400 0.005 0.000 2.203 88 D HA -0.160 4.481 4.640 0.002 0.000 0.199 88 D C 0.867 177.170 176.300 0.005 0.000 0.997 88 D CA 1.887 55.901 54.000 0.024 0.000 0.863 88 D CB -0.105 40.732 40.800 0.061 0.000 0.928 88 D HN 0.742 nan 8.370 nan 0.000 0.458 89 D N -0.937 119.460 120.400 -0.004 0.000 2.352 89 D HA 0.109 4.750 4.640 0.002 0.000 0.236 89 D C 1.305 177.592 176.300 -0.023 0.000 1.148 89 D CA 0.549 54.545 54.000 -0.006 0.000 0.844 89 D CB -0.072 40.729 40.800 0.002 0.000 0.933 89 D HN 0.205 nan 8.370 nan 0.000 0.507 90 G N 1.577 110.350 108.800 -0.044 0.000 2.166 90 G HA2 -0.361 3.600 3.960 0.002 0.000 0.260 90 G HA3 -0.361 3.600 3.960 0.002 0.000 0.260 90 G C 0.327 175.184 174.900 -0.072 0.000 0.986 90 G CA -0.108 44.956 45.100 -0.059 0.000 0.683 90 G HN 0.425 nan 8.290 nan 0.000 0.527 91 R N 0.950 121.406 120.500 -0.072 0.000 2.267 91 R HA 0.377 4.718 4.340 0.002 0.000 0.319 91 R C -2.286 173.946 176.300 -0.113 0.000 1.067 91 R CA -1.774 54.289 56.100 -0.061 0.000 0.936 91 R CB 0.701 30.988 30.300 -0.022 0.000 1.006 91 R HN 0.070 nan 8.270 nan 0.000 0.452 92 P HA -0.069 nan 4.420 nan 0.000 0.265 92 P C 0.238 177.513 177.300 -0.041 0.000 1.193 92 P CA 0.096 63.123 63.100 -0.122 0.000 0.765 92 P CB 0.339 32.000 31.700 -0.065 0.000 0.823 93 F N 4.372 124.278 119.950 -0.074 0.000 2.120 93 F HA -0.131 4.397 4.527 0.002 0.000 0.300 93 F C -0.446 175.296 175.800 -0.095 0.000 1.095 93 F CA 1.706 59.652 58.000 -0.090 0.000 1.249 93 F CB -2.769 36.167 39.000 -0.106 0.000 0.995 93 F HN 0.420 nan 8.300 nan 0.000 0.480 94 P HA -0.202 nan 4.420 nan 0.000 0.218 94 P C 1.670 178.976 177.300 0.010 0.000 1.148 94 P CA 1.607 64.704 63.100 -0.005 0.000 0.822 94 P CB -0.164 31.497 31.700 -0.065 0.000 0.784 95 Q N -0.683 119.129 119.800 0.020 0.000 2.137 95 Q HA -0.080 4.261 4.340 0.002 0.000 0.198 95 Q C 1.957 177.976 176.000 0.031 0.000 0.960 95 Q CA 1.032 56.845 55.803 0.017 0.000 0.847 95 Q CB -0.314 28.428 28.738 0.007 0.000 0.915 95 Q HN 0.038 nan 8.270 nan 0.000 0.448 96 V N 0.931 120.881 119.914 0.060 0.000 2.233 96 V HA -0.314 3.807 4.120 0.002 0.000 0.247 96 V C 2.196 178.309 176.094 0.031 0.000 1.050 96 V CA 1.815 64.152 62.300 0.061 0.000 1.010 96 V CB -0.515 31.381 31.823 0.122 0.000 0.637 96 V HN 0.354 nan 8.190 nan 0.000 0.444 97 I N -0.212 120.371 120.570 0.021 0.000 2.091 97 I HA -0.346 3.825 4.170 0.002 0.000 0.239 97 I C 2.598 178.724 176.117 0.015 0.000 1.061 97 I CA 2.258 63.560 61.300 0.003 0.000 1.317 97 I CB -0.467 37.526 38.000 -0.013 0.000 1.031 97 I HN 0.243 nan 8.210 nan 0.000 0.401 98 K N 0.700 121.109 120.400 0.016 0.000 2.044 98 K HA -0.245 4.076 4.320 0.002 0.000 0.210 98 K C 2.267 178.877 176.600 0.018 0.000 1.049 98 K CA 2.055 58.352 56.287 0.018 0.000 0.927 98 K CB -0.179 32.330 32.500 0.015 0.000 0.713 98 K HN 0.453 nan 8.250 nan 0.000 0.443 99 S N 0.257 115.967 115.700 0.017 0.000 2.440 99 S HA -0.132 4.339 4.470 0.002 0.000 0.238 99 S C 1.401 176.010 174.600 0.015 0.000 1.010 99 S CA 1.165 59.375 58.200 0.016 0.000 0.972 99 S CB -0.121 63.088 63.200 0.016 0.000 0.774 99 S HN 0.281 nan 8.310 nan 0.000 0.501 100 K N 0.565 120.975 120.400 0.017 0.000 2.410 100 K HA 0.348 4.670 4.320 0.002 0.000 0.200 100 K C 1.083 177.693 176.600 0.017 0.000 1.023 100 K CA 0.348 56.645 56.287 0.017 0.000 1.149 100 K CB 0.046 32.558 32.500 0.019 0.000 0.859 100 K HN 0.508 nan 8.250 nan 0.000 0.514 101 G N 0.587 109.398 108.800 0.017 0.000 2.143 101 G HA2 -0.232 3.729 3.960 0.002 0.000 0.249 101 G HA3 -0.232 3.729 3.960 0.002 0.000 0.249 101 G C 0.276 175.188 174.900 0.020 0.000 0.981 101 G CA -0.152 44.958 45.100 0.016 0.000 0.665 101 G HN 0.476 nan 8.290 nan 0.000 0.528 102 G N -1.093 107.723 108.800 0.026 0.000 2.412 102 G HA2 0.684 4.645 3.960 0.002 0.000 0.318 102 G HA3 0.684 4.645 3.960 0.002 0.000 0.318 102 G C -0.133 174.802 174.900 0.057 0.000 1.146 102 G CA -0.100 45.022 45.100 0.037 0.000 0.882 102 G HN 0.860 nan 8.290 nan 0.000 0.501 103 V N 0.937 120.911 119.914 0.100 0.000 2.509 103 V HA 0.283 4.404 4.120 0.002 0.000 0.284 103 V C 0.263 176.484 176.094 0.211 0.000 1.047 103 V CA -0.606 61.792 62.300 0.164 0.000 0.952 103 V CB 1.576 33.533 31.823 0.224 0.000 0.988 103 V HN 0.485 nan 8.190 nan 0.000 0.469 104 V N 3.867 123.819 119.914 0.063 0.000 2.432 104 V HA 0.672 4.793 4.120 0.002 0.000 0.275 104 V C 0.784 176.574 176.094 -0.507 0.000 1.043 104 V CA -0.023 62.202 62.300 -0.126 0.000 0.925 104 V CB 1.082 32.829 31.823 -0.127 0.000 0.985 104 V HN 1.003 nan 8.190 nan 0.000 0.466 105 G N 3.551 111.792 108.800 -0.933 0.000 2.473 105 G HA2 0.744 4.705 3.960 0.002 0.000 0.321 105 G HA3 0.744 4.705 3.960 0.002 0.000 0.321 105 G C -1.514 172.925 174.900 -0.769 0.000 1.200 105 G CA -0.572 43.484 45.100 -1.741 0.000 0.963 105 G HN 0.624 nan 8.290 nan 0.000 0.483 106 I N -0.188 120.018 120.570 -0.606 0.000 2.534 106 I HA 0.428 4.599 4.170 0.002 0.000 0.288 106 I C -0.224 175.728 176.117 -0.275 0.000 1.077 106 I CA -1.060 59.968 61.300 -0.453 0.000 1.051 106 I CB 2.017 39.590 38.000 -0.712 0.000 1.234 106 I HN 0.377 nan 8.210 nan 0.000 0.425 107 K N 5.977 126.277 120.400 -0.168 0.000 2.379 107 K HA 0.309 4.630 4.320 0.002 0.000 0.284 107 K C 0.515 177.073 176.600 -0.071 0.000 1.044 107 K CA 0.133 56.392 56.287 -0.048 0.000 0.974 107 K CB 0.839 33.368 32.500 0.048 0.000 0.962 107 K HN 0.635 nan 8.250 nan 0.000 0.474 108 V N 0.124 120.050 119.914 0.021 0.000 3.605 108 V HA 0.079 4.200 4.120 0.002 0.000 0.284 108 V C 0.210 176.313 176.094 0.016 0.000 1.386 108 V CA -0.012 62.353 62.300 0.108 0.000 1.053 108 V CB -0.408 31.601 31.823 0.311 0.000 0.857 108 V HN 0.808 nan 8.190 nan 0.000 0.436 109 D N 0.666 120.915 120.400 -0.252 0.000 2.344 109 D HA 0.233 4.874 4.640 0.002 0.000 0.244 109 D C 0.247 176.287 176.300 -0.434 0.000 1.134 109 D CA -0.348 53.179 54.000 -0.787 0.000 0.930 109 D CB 0.889 40.790 40.800 -1.498 0.000 1.175 109 D HN 0.211 nan 8.370 nan 0.000 0.437 110 K N 0.773 120.902 120.400 -0.451 0.000 2.699 110 K HA 0.427 4.748 4.320 0.002 0.000 0.210 110 K C 0.103 176.587 176.600 -0.194 0.000 1.076 110 K CA -0.295 55.863 56.287 -0.215 0.000 1.109 110 K CB 0.522 32.944 32.500 -0.130 0.000 0.862 110 K HN 0.738 nan 8.250 nan 0.000 0.470 111 G N 0.734 109.379 108.800 -0.258 0.000 2.781 111 G HA2 -0.233 3.728 3.960 0.002 0.000 0.683 111 G HA3 -0.233 3.728 3.960 0.002 0.000 0.683 111 G C -0.263 174.532 174.900 -0.175 0.000 1.390 111 G CA -0.547 44.443 45.100 -0.183 0.000 0.850 111 G HN 0.218 nan 8.290 nan 0.000 0.557 112 V N -1.542 118.303 119.914 -0.114 0.000 2.834 112 V HA 0.853 4.974 4.120 0.002 0.000 0.301 112 V C 0.970 177.040 176.094 -0.041 0.000 1.066 112 V CA 0.083 62.340 62.300 -0.071 0.000 1.052 112 V CB 1.230 33.026 31.823 -0.045 0.000 1.021 112 V HN 2.147 nan 8.190 nan 0.000 0.480 113 V N 0.143 120.047 119.914 -0.017 0.000 2.876 113 V HA 0.706 4.827 4.120 0.002 0.000 0.312 113 V C -2.644 173.455 176.094 0.007 0.000 1.085 113 V CA -2.413 59.885 62.300 -0.004 0.000 0.945 113 V CB 1.654 33.479 31.823 0.004 0.000 1.017 113 V HN 0.864 nan 8.190 nan 0.000 0.428 114 P HA 0.197 nan 4.420 nan 0.000 0.268 114 P C -0.938 176.372 177.300 0.018 0.000 1.204 114 P CA -0.081 63.026 63.100 0.012 0.000 0.768 114 P CB 1.021 32.727 31.700 0.010 0.000 0.842 115 L N 3.380 124.616 121.223 0.021 0.000 2.261 115 L HA 0.395 4.736 4.340 0.002 0.000 0.289 115 L C 0.681 177.563 176.870 0.020 0.000 1.059 115 L CA -0.707 54.147 54.840 0.023 0.000 0.816 115 L CB 0.009 42.084 42.059 0.027 0.000 1.191 115 L HN 0.442 nan 8.230 nan 0.000 0.431 116 A N 3.299 126.130 122.820 0.018 0.000 2.498 116 A HA 0.483 4.804 4.320 0.002 0.000 0.239 116 A C 1.288 178.880 177.584 0.014 0.000 1.068 116 A CA 0.492 52.538 52.037 0.015 0.000 0.766 116 A CB -0.250 18.759 19.000 0.014 0.000 1.003 116 A HN 1.474 nan 8.150 nan 0.000 0.497 117 G N 1.089 109.896 108.800 0.012 0.000 2.159 117 G HA2 -0.148 3.813 3.960 0.002 0.000 0.256 117 G HA3 -0.148 3.813 3.960 0.002 0.000 0.256 117 G C 0.498 175.404 174.900 0.010 0.000 0.977 117 G CA 1.329 46.434 45.100 0.008 0.000 0.652 117 G HN 2.203 nan 8.290 nan 0.000 0.531 118 T N -2.593 111.971 114.554 0.017 0.000 2.938 118 T HA 0.617 4.968 4.350 0.002 0.000 0.285 118 T C 0.008 174.727 174.700 0.031 0.000 1.028 118 T CA -0.177 61.938 62.100 0.025 0.000 1.005 118 T CB 1.924 70.810 68.868 0.030 0.000 1.157 118 T HN 0.269 nan 8.240 nan 0.000 0.550 119 N N 0.147 118.874 118.700 0.046 0.000 3.034 119 N HA 0.330 5.072 4.740 0.002 0.000 0.265 119 N C 1.244 176.782 175.510 0.046 0.000 1.166 119 N CA 0.564 53.647 53.050 0.055 0.000 1.081 119 N CB -0.947 37.595 38.487 0.092 0.000 1.378 119 N HN 1.217 nan 8.380 nan 0.000 0.520 120 G N 1.168 109.989 108.800 0.034 0.000 2.168 120 G HA2 -0.274 3.687 3.960 0.002 0.000 0.257 120 G HA3 -0.274 3.687 3.960 0.002 0.000 0.257 120 G C -0.053 174.864 174.900 0.028 0.000 0.997 120 G CA 0.289 45.406 45.100 0.028 0.000 0.708 120 G HN 0.591 nan 8.290 nan 0.000 0.520 121 E N 0.077 120.295 120.200 0.031 0.000 2.314 121 E HA 0.618 4.969 4.350 0.002 0.000 0.262 121 E C 0.776 177.391 176.600 0.025 0.000 1.093 121 E CA 0.283 56.701 56.400 0.030 0.000 0.908 121 E CB 1.058 30.779 29.700 0.035 0.000 1.091 121 E HN 0.493 nan 8.360 nan 0.000 0.425 122 T N -2.011 112.558 114.554 0.025 0.000 2.778 122 T HA 0.577 4.928 4.350 0.002 0.000 0.293 122 T C -0.351 174.369 174.700 0.032 0.000 1.144 122 T CA -0.753 61.361 62.100 0.023 0.000 1.010 122 T CB 1.989 70.865 68.868 0.013 0.000 1.325 122 T HN 0.418 nan 8.240 nan 0.000 0.515 123 T N -0.207 114.369 114.554 0.036 0.000 2.778 123 T HA 0.757 5.108 4.350 0.002 0.000 0.293 123 T C -1.199 173.533 174.700 0.054 0.000 1.144 123 T CA -0.012 62.126 62.100 0.063 0.000 1.010 123 T CB 1.583 70.495 68.868 0.073 0.000 1.325 123 T HN 1.341 nan 8.240 nan 0.000 0.515 124 T N 0.353 114.970 114.554 0.106 0.000 2.907 124 T HA 0.734 5.085 4.350 0.002 0.000 0.292 124 T C -0.697 174.054 174.700 0.086 0.000 1.043 124 T CA -0.631 61.470 62.100 0.002 0.000 1.003 124 T CB 1.756 70.508 68.868 -0.193 0.000 1.084 124 T HN 0.816 nan 8.240 nan 0.000 0.483 125 Q N 1.248 120.998 119.800 -0.083 0.000 2.252 125 Q HA 0.778 5.120 4.340 0.002 0.000 0.256 125 Q C 0.668 176.554 176.000 -0.191 0.000 1.020 125 Q CA -0.945 54.864 55.803 0.010 0.000 0.913 125 Q CB 1.379 30.121 28.738 0.005 0.000 1.286 125 Q HN 1.289 nan 8.270 nan 0.000 0.480 126 G N -0.638 108.206 108.800 0.074 0.000 2.321 126 G HA2 -0.152 3.809 3.960 0.002 0.000 0.174 126 G HA3 -0.152 3.809 3.960 0.002 0.000 0.174 126 G C 0.334 175.466 174.900 0.388 0.000 1.008 126 G CA -0.102 45.041 45.100 0.073 0.000 0.739 126 G HN 0.469 nan 8.290 nan 0.000 0.502 127 L N 0.651 122.130 121.223 0.427 0.000 2.313 127 L HA 0.173 4.514 4.340 0.002 0.000 0.214 127 L C 0.462 177.437 176.870 0.176 0.000 1.119 127 L CA 0.342 55.362 54.840 0.301 0.000 0.809 127 L CB -0.209 41.975 42.059 0.208 0.000 0.933 127 L HN 0.070 nan 8.230 nan 0.000 0.449 128 D N 1.201 121.683 120.400 0.137 0.000 2.412 128 D HA 0.203 4.844 4.640 0.002 0.000 0.257 128 D C 1.206 177.549 176.300 0.071 0.000 1.217 128 D CA 1.041 55.092 54.000 0.084 0.000 0.897 128 D CB 0.826 41.662 40.800 0.061 0.000 1.132 128 D HN 0.279 nan 8.370 nan 0.000 0.493 129 G N 2.200 111.034 108.800 0.055 0.000 2.187 129 G HA2 -0.341 3.620 3.960 0.002 0.000 0.261 129 G HA3 -0.341 3.620 3.960 0.002 0.000 0.261 129 G C 0.997 175.929 174.900 0.054 0.000 1.000 129 G CA 0.524 45.647 45.100 0.037 0.000 0.718 129 G HN 0.512 nan 8.290 nan 0.000 0.519 130 L N 0.844 122.125 121.223 0.098 0.000 2.083 130 L HA 0.123 4.464 4.340 0.002 0.000 0.209 130 L C 2.720 179.656 176.870 0.109 0.000 1.083 130 L CA 2.965 57.892 54.840 0.145 0.000 0.752 130 L CB -0.781 41.405 42.059 0.211 0.000 0.899 130 L HN 0.373 nan 8.230 nan 0.000 0.433 131 S N -0.426 115.318 115.700 0.073 0.000 2.354 131 S HA -0.206 4.265 4.470 0.002 0.000 0.219 131 S C 1.891 176.509 174.600 0.031 0.000 1.035 131 S CA 1.591 59.821 58.200 0.050 0.000 1.037 131 S CB -0.386 62.833 63.200 0.032 0.000 0.956 131 S HN 0.688 nan 8.310 nan 0.000 0.428 132 E N 1.222 121.428 120.200 0.009 0.000 2.160 132 E HA -0.168 4.183 4.350 0.002 0.000 0.195 132 E C 2.188 178.753 176.600 -0.058 0.000 0.991 132 E CA 0.854 57.242 56.400 -0.019 0.000 0.810 132 E CB -0.524 29.160 29.700 -0.026 0.000 0.742 132 E HN 0.541 nan 8.360 nan 0.000 0.466 133 R N 0.188 120.652 120.500 -0.060 0.000 2.075 133 R HA -0.022 4.319 4.340 0.002 0.000 0.232 133 R C 2.546 178.749 176.300 -0.161 0.000 1.126 133 R CA 1.516 57.504 56.100 -0.187 0.000 0.963 133 R CB -0.426 29.841 30.300 -0.055 0.000 0.858 133 R HN 0.196 nan 8.270 nan 0.000 0.435 134 C N -0.141 119.208 119.300 0.082 0.000 2.440 134 C HA -0.011 4.450 4.460 0.002 0.000 0.278 134 C C 2.850 177.905 174.990 0.107 0.000 1.295 134 C CA 0.678 59.810 59.018 0.190 0.000 1.738 134 C CB -0.789 27.047 27.740 0.159 0.000 1.987 134 C HN 0.591 nan 8.230 nan 0.000 0.492 135 A N -0.253 122.590 122.820 0.038 0.000 1.933 135 A HA -0.228 4.093 4.320 0.002 0.000 0.218 135 A C 2.065 179.658 177.584 0.015 0.000 1.175 135 A CA 2.062 54.114 52.037 0.026 0.000 0.628 135 A CB -0.553 18.452 19.000 0.007 0.000 0.814 135 A HN 0.577 nan 8.150 nan 0.000 0.444 136 Q N -1.116 118.657 119.800 -0.044 0.000 2.020 136 Q HA -0.127 4.214 4.340 0.002 0.000 0.198 136 Q C 1.758 177.779 176.000 0.035 0.000 0.974 136 Q CA 1.857 57.627 55.803 -0.055 0.000 0.829 136 Q CB -0.618 28.017 28.738 -0.173 0.000 0.894 136 Q HN 0.649 nan 8.270 nan 0.000 0.433 137 Y N 0.619 120.974 120.300 0.090 0.000 2.193 137 Y HA -0.198 4.353 4.550 0.002 0.000 0.285 137 Y C 2.210 178.115 175.900 0.010 0.000 1.166 137 Y CA 1.621 59.753 58.100 0.053 0.000 1.181 137 Y CB -0.646 37.838 38.460 0.041 0.000 0.976 137 Y HN 0.136 nan 8.280 nan 0.000 0.520 138 K N 0.868 121.375 120.400 0.179 0.000 2.057 138 K HA -0.158 4.163 4.320 0.002 0.000 0.207 138 K C 1.910 178.553 176.600 0.071 0.000 1.049 138 K CA 1.644 57.991 56.287 0.101 0.000 0.931 138 K CB -0.233 32.316 32.500 0.082 0.000 0.714 138 K HN 0.155 nan 8.250 nan 0.000 0.440 139 K N 0.006 120.448 120.400 0.070 0.000 2.148 139 K HA -0.085 4.236 4.320 0.002 0.000 0.204 139 K C 0.428 177.062 176.600 0.057 0.000 1.050 139 K CA 1.411 57.730 56.287 0.053 0.000 0.942 139 K CB 0.029 32.557 32.500 0.047 0.000 0.724 139 K HN 0.196 nan 8.250 nan 0.000 0.446 140 D N -0.720 119.727 120.400 0.079 0.000 2.325 140 D HA 0.085 4.726 4.640 0.002 0.000 0.234 140 D C 0.749 177.039 176.300 -0.016 0.000 1.122 140 D CA 0.475 54.506 54.000 0.051 0.000 0.850 140 D CB 0.689 41.550 40.800 0.101 0.000 0.921 140 D HN 0.399 nan 8.370 nan 0.000 0.513 141 G N -0.074 108.727 108.800 0.001 0.000 2.176 141 G HA2 -0.171 3.790 3.960 0.002 0.000 0.232 141 G HA3 -0.171 3.790 3.960 0.002 0.000 0.232 141 G C 0.515 175.391 174.900 -0.040 0.000 0.986 141 G CA -0.032 45.056 45.100 -0.021 0.000 0.643 141 G HN 0.597 nan 8.290 nan 0.000 0.522 142 A N -0.064 122.733 122.820 -0.040 0.000 2.327 142 A HA 0.676 4.997 4.320 0.002 0.000 0.283 142 A C 0.694 178.260 177.584 -0.030 0.000 1.127 142 A CA 0.461 52.440 52.037 -0.098 0.000 0.810 142 A CB 0.622 19.538 19.000 -0.140 0.000 1.066 142 A HN 0.104 nan 8.150 nan 0.000 0.492 143 D N -0.148 120.233 120.400 -0.031 0.000 2.498 143 D HA 0.212 4.853 4.640 0.002 0.000 0.223 143 D C -0.513 175.898 176.300 0.185 0.000 1.125 143 D CA 0.816 54.869 54.000 0.088 0.000 0.835 143 D CB 0.495 41.375 40.800 0.133 0.000 1.086 143 D HN 0.531 nan 8.370 nan 0.000 0.510 144 F N 0.059 120.015 119.950 0.010 0.000 2.645 144 F HA 0.790 5.318 4.527 0.002 0.000 0.310 144 F C -1.426 174.393 175.800 0.033 0.000 1.102 144 F CA -1.504 56.505 58.000 0.016 0.000 0.952 144 F CB 1.150 40.150 39.000 -0.001 0.000 1.326 144 F HN -0.187 nan 8.300 nan 0.000 0.456 145 A N 1.226 124.203 122.820 0.261 0.000 2.387 145 A HA 1.007 5.328 4.320 0.002 0.000 0.303 145 A C -1.375 176.433 177.584 0.374 0.000 1.145 145 A CA -0.587 51.569 52.037 0.199 0.000 0.801 145 A CB 1.230 20.410 19.000 0.300 0.000 1.342 145 A HN 1.856 nan 8.150 nan 0.000 0.440 146 A N 0.159 123.136 122.820 0.262 0.000 2.393 146 A HA 0.710 5.031 4.320 0.002 0.000 0.306 146 A C -1.438 176.211 177.584 0.107 0.000 1.050 146 A CA -0.279 51.892 52.037 0.225 0.000 0.724 146 A CB 1.077 20.165 19.000 0.145 0.000 1.248 146 A HN 1.440 nan 8.150 nan 0.000 0.424 147 W N 4.058 125.193 121.300 -0.275 0.000 2.934 147 W HA 0.458 5.119 4.660 0.002 0.000 0.333 147 W C -1.285 175.060 176.519 -0.289 0.000 1.035 147 W CA -0.461 56.572 57.345 -0.520 0.000 1.256 147 W CB 1.242 29.808 29.460 -1.491 0.000 1.306 147 W HN 0.852 nan 8.180 nan 0.000 0.430 148 R N 5.008 125.427 120.500 -0.137 0.000 2.294 148 R HA 0.634 4.975 4.340 0.002 0.000 0.319 148 R C -1.208 175.079 176.300 -0.021 0.000 0.984 148 R CA 0.050 56.133 56.100 -0.028 0.000 0.861 148 R CB 0.971 31.240 30.300 -0.052 0.000 1.104 148 R HN 0.420 nan 8.270 nan 0.000 0.451 149 C N 4.340 123.693 119.300 0.088 0.000 2.382 149 C HA 0.553 5.014 4.460 0.002 0.000 0.327 149 C C -0.523 174.492 174.990 0.041 0.000 1.250 149 C CA -0.581 58.491 59.018 0.090 0.000 1.707 149 C CB 1.494 29.317 27.740 0.139 0.000 2.272 149 C HN 0.577 nan 8.230 nan 0.000 0.506 150 V N 5.304 125.233 119.914 0.026 0.000 2.459 150 V HA 0.607 4.728 4.120 0.002 0.000 0.295 150 V C -0.565 175.542 176.094 0.022 0.000 1.029 150 V CA -0.456 61.855 62.300 0.019 0.000 0.874 150 V CB 1.424 33.252 31.823 0.008 0.000 0.985 150 V HN 0.552 nan 8.190 nan 0.000 0.438 151 L N 4.553 125.788 121.223 0.020 0.000 2.354 151 L HA 0.757 5.098 4.340 0.002 0.000 0.264 151 L C -0.337 176.545 176.870 0.019 0.000 1.008 151 L CA -0.687 54.165 54.840 0.020 0.000 0.819 151 L CB 2.180 44.248 42.059 0.015 0.000 1.339 151 L HN 0.869 nan 8.230 nan 0.000 0.420 152 K N 1.327 121.741 120.400 0.023 0.000 2.502 152 K HA 0.696 5.017 4.320 0.002 0.000 0.257 152 K C -1.434 175.186 176.600 0.034 0.000 0.938 152 K CA -0.663 55.642 56.287 0.031 0.000 0.819 152 K CB 1.997 34.518 32.500 0.035 0.000 1.333 152 K HN 0.412 nan 8.250 nan 0.000 0.434 153 I N 2.248 122.848 120.570 0.050 0.000 2.342 153 I HA 0.476 4.647 4.170 0.002 0.000 0.291 153 I C 0.387 176.559 176.117 0.091 0.000 1.010 153 I CA -0.053 61.273 61.300 0.044 0.000 1.308 153 I CB 1.328 39.291 38.000 -0.062 0.000 1.400 153 I HN 0.974 nan 8.210 nan 0.000 0.488 154 G N 3.930 112.756 108.800 0.043 0.000 2.634 154 G HA2 0.307 4.268 3.960 0.002 0.000 0.309 154 G HA3 0.307 4.268 3.960 0.002 0.000 0.309 154 G C 0.100 174.966 174.900 -0.056 0.000 1.299 154 G CA -0.292 44.817 45.100 0.015 0.000 0.798 154 G HN 0.506 nan 8.290 nan 0.000 0.490 155 E N 0.285 120.399 120.200 -0.143 0.000 2.055 155 E HA -0.187 4.164 4.350 0.002 0.000 0.209 155 E C 1.060 177.371 176.600 -0.481 0.000 1.036 155 E CA 2.493 58.663 56.400 -0.383 0.000 0.849 155 E CB -0.610 28.740 29.700 -0.585 0.000 0.767 155 E HN 0.661 nan 8.360 nan 0.000 0.461 156 H N -0.630 118.455 119.070 0.025 0.000 2.475 156 H HA 0.464 5.021 4.556 0.002 0.000 0.276 156 H C -0.649 174.696 175.328 0.027 0.000 1.126 156 H CA 0.152 56.215 56.048 0.025 0.000 1.023 156 H CB 0.359 30.134 29.762 0.021 0.000 1.669 156 H HN 0.277 nan 8.280 nan 0.000 0.573 157 T N -2.038 112.563 114.554 0.079 0.000 2.900 157 T HA 0.441 4.792 4.350 0.002 0.000 0.295 157 T C -3.153 171.574 174.700 0.044 0.000 1.044 157 T CA -2.758 59.382 62.100 0.066 0.000 0.995 157 T CB 2.744 71.647 68.868 0.058 0.000 1.072 157 T HN -0.208 nan 8.240 nan 0.000 0.473 158 P HA 0.257 nan 4.420 nan 0.000 0.276 158 P C 0.183 177.516 177.300 0.055 0.000 1.235 158 P CA -0.270 62.855 63.100 0.043 0.000 0.772 158 P CB 0.572 32.289 31.700 0.029 0.000 0.871 159 S N 2.319 118.053 115.700 0.057 0.000 2.614 159 S HA 0.385 4.856 4.470 0.002 0.000 0.265 159 S C 1.537 176.163 174.600 0.044 0.000 1.303 159 S CA 0.023 58.259 58.200 0.059 0.000 1.000 159 S CB 0.559 63.792 63.200 0.055 0.000 0.935 159 S HN 0.429 nan 8.310 nan 0.000 0.551 160 A N 1.194 124.038 122.820 0.041 0.000 1.978 160 A HA -0.013 4.308 4.320 0.002 0.000 0.220 160 A C 2.062 179.662 177.584 0.027 0.000 1.170 160 A CA 1.305 53.361 52.037 0.032 0.000 0.636 160 A CB -0.938 18.080 19.000 0.030 0.000 0.810 160 A HN 0.872 nan 8.150 nan 0.000 0.448 161 L N -0.855 120.385 121.223 0.028 0.000 2.005 161 L HA -0.151 4.190 4.340 0.002 0.000 0.207 161 L C 2.939 179.826 176.870 0.028 0.000 1.072 161 L CA 1.601 56.457 54.840 0.026 0.000 0.744 161 L CB -0.705 41.369 42.059 0.025 0.000 0.895 161 L HN 0.438 nan 8.230 nan 0.000 0.433 162 A N 0.457 123.296 122.820 0.030 0.000 1.873 162 A HA -0.268 4.053 4.320 0.002 0.000 0.218 162 A C 2.084 179.683 177.584 0.026 0.000 1.193 162 A CA 2.120 54.176 52.037 0.031 0.000 0.629 162 A CB -0.832 18.188 19.000 0.033 0.000 0.826 162 A HN 0.496 nan 8.150 nan 0.000 0.447 163 I N -0.889 119.694 120.570 0.022 0.000 2.179 163 I HA -0.289 3.882 4.170 0.002 0.000 0.242 163 I C 2.763 178.886 176.117 0.009 0.000 1.088 163 I CA 1.882 63.189 61.300 0.012 0.000 1.357 163 I CB -0.277 37.728 38.000 0.009 0.000 1.051 163 I HN 0.515 nan 8.210 nan 0.000 0.409 164 M N 0.653 120.262 119.600 0.015 0.000 2.099 164 M HA -0.237 4.244 4.480 0.002 0.000 0.262 164 M C 2.256 178.568 176.300 0.019 0.000 1.067 164 M CA 2.080 57.389 55.300 0.016 0.000 1.124 164 M CB -0.155 32.457 32.600 0.020 0.000 1.353 164 M HN 0.137 nan 8.290 nan 0.000 0.410 165 E N 0.800 121.015 120.200 0.025 0.000 2.028 165 E HA -0.174 4.178 4.350 0.002 0.000 0.191 165 E C 1.421 178.038 176.600 0.029 0.000 0.988 165 E CA 2.300 58.719 56.400 0.032 0.000 0.799 165 E CB -0.653 29.070 29.700 0.039 0.000 0.755 165 E HN 0.671 nan 8.360 nan 0.000 0.447 166 N N -0.331 118.388 118.700 0.032 0.000 2.166 166 N HA -0.159 4.582 4.740 0.002 0.000 0.186 166 N C 1.685 177.193 175.510 -0.004 0.000 1.019 166 N CA 0.891 53.965 53.050 0.038 0.000 0.856 166 N CB -0.170 38.342 38.487 0.041 0.000 0.993 166 N HN 0.309 nan 8.380 nan 0.000 0.426 167 A N 1.092 123.898 122.820 -0.024 0.000 1.930 167 A HA -0.133 4.188 4.320 0.002 0.000 0.217 167 A C 1.975 179.501 177.584 -0.096 0.000 1.175 167 A CA 1.341 53.340 52.037 -0.064 0.000 0.627 167 A CB -0.531 18.441 19.000 -0.047 0.000 0.815 167 A HN 0.260 nan 8.150 nan 0.000 0.443 168 N N -0.458 118.207 118.700 -0.059 0.000 2.216 168 N HA -0.103 4.638 4.740 0.002 0.000 0.183 168 N C 1.494 176.886 175.510 -0.196 0.000 1.017 168 N CA 1.408 54.410 53.050 -0.081 0.000 0.861 168 N CB -0.231 38.276 38.487 0.033 0.000 0.986 168 N HN 0.118 nan 8.380 nan 0.000 0.428 169 V N 0.412 120.254 119.914 -0.120 0.000 2.427 169 V HA -0.076 4.045 4.120 0.002 0.000 0.248 169 V C 2.041 177.911 176.094 -0.373 0.000 1.051 169 V CA 1.159 63.363 62.300 -0.160 0.000 1.048 169 V CB -0.332 31.512 31.823 0.036 0.000 0.666 169 V HN 0.359 nan 8.190 nan 0.000 0.456 170 L N -0.260 120.785 121.223 -0.298 0.000 2.131 170 L HA -0.113 4.228 4.340 0.002 0.000 0.210 170 L C 2.632 179.331 176.870 -0.284 0.000 1.092 170 L CA 1.496 56.153 54.840 -0.306 0.000 0.759 170 L CB -0.646 41.315 42.059 -0.163 0.000 0.903 170 L HN 0.423 nan 8.230 nan 0.000 0.435 171 A N -0.565 122.027 122.820 -0.379 0.000 1.929 171 A HA -0.121 4.200 4.320 0.002 0.000 0.216 171 A C 2.350 179.614 177.584 -0.534 0.000 1.176 171 A CA 0.832 52.577 52.037 -0.485 0.000 0.628 171 A CB -0.266 18.318 19.000 -0.693 0.000 0.816 171 A HN 0.194 nan 8.150 nan 0.000 0.444 172 R N -1.144 119.027 120.500 -0.548 0.000 2.073 172 R HA -0.154 4.187 4.340 0.002 0.000 0.234 172 R C 2.105 178.249 176.300 -0.261 0.000 1.134 172 R CA 1.834 57.745 56.100 -0.316 0.000 0.952 172 R CB -1.207 28.968 30.300 -0.208 0.000 0.850 172 R HN 0.773 nan 8.270 nan 0.000 0.433 173 Y N 1.086 121.060 120.300 -0.544 0.000 2.097 173 Y HA -0.199 4.352 4.550 0.002 0.000 0.282 173 Y C 2.175 177.894 175.900 -0.302 0.000 1.152 173 Y CA 1.489 59.241 58.100 -0.581 0.000 1.136 173 Y CB -0.709 36.999 38.460 -1.252 0.000 0.975 173 Y HN 0.042 nan 8.280 nan 0.000 0.498 174 A N -0.274 122.068 122.820 -0.798 0.000 1.908 174 A HA -0.215 4.106 4.320 0.002 0.000 0.218 174 A C 2.551 179.919 177.584 -0.361 0.000 1.181 174 A CA 2.107 53.716 52.037 -0.713 0.000 0.627 174 A CB -1.532 17.211 19.000 -0.429 0.000 0.818 174 A HN 0.586 nan 8.150 nan 0.000 0.445 175 S N -0.382 115.179 115.700 -0.231 0.000 2.348 175 S HA -0.140 4.331 4.470 0.002 0.000 0.221 175 S C 1.901 176.454 174.600 -0.078 0.000 1.033 175 S CA 1.563 59.709 58.200 -0.090 0.000 1.010 175 S CB -0.517 62.678 63.200 -0.007 0.000 0.891 175 S HN 0.488 nan 8.310 nan 0.000 0.442 176 I N 0.834 121.348 120.570 -0.092 0.000 2.286 176 I HA -0.209 3.962 4.170 0.002 0.000 0.248 176 I C 2.586 178.679 176.117 -0.041 0.000 1.115 176 I CA 0.772 62.048 61.300 -0.039 0.000 1.392 176 I CB -0.536 37.463 38.000 -0.003 0.000 1.065 176 I HN 0.420 nan 8.210 nan 0.000 0.418 177 C N 0.463 119.694 119.300 -0.115 0.000 2.413 177 C HA -0.191 4.270 4.460 0.002 0.000 0.277 177 C C 2.851 177.817 174.990 -0.039 0.000 1.228 177 C CA 0.966 59.933 59.018 -0.085 0.000 1.731 177 C CB -1.073 26.528 27.740 -0.231 0.000 2.042 177 C HN 0.514 nan 8.230 nan 0.000 0.468 178 Q N -0.239 119.526 119.800 -0.057 0.000 2.291 178 Q HA -0.203 4.138 4.340 0.002 0.000 0.206 178 Q C 2.146 178.149 176.000 0.005 0.000 0.976 178 Q CA 0.997 56.797 55.803 -0.004 0.000 0.875 178 Q CB -0.283 28.463 28.738 0.015 0.000 0.927 178 Q HN 0.670 nan 8.270 nan 0.000 0.450 179 Q N 0.202 120.000 119.800 -0.003 0.000 2.297 179 Q HA 0.005 4.346 4.340 0.002 0.000 0.204 179 Q C 0.683 176.689 176.000 0.011 0.000 0.962 179 Q CA 0.772 56.577 55.803 0.002 0.000 0.879 179 Q CB 0.195 28.934 28.738 0.002 0.000 0.947 179 Q HN 0.437 nan 8.270 nan 0.000 0.462 180 N N -0.568 118.144 118.700 0.020 0.000 2.328 180 N HA 0.124 4.865 4.740 0.002 0.000 0.247 180 N C 0.267 175.802 175.510 0.042 0.000 1.165 180 N CA 0.485 53.554 53.050 0.033 0.000 0.873 180 N CB 1.258 39.774 38.487 0.047 0.000 1.125 180 N HN 0.215 nan 8.380 nan 0.000 0.513 181 G N 1.284 110.106 108.800 0.036 0.000 2.187 181 G HA2 -0.248 3.713 3.960 0.002 0.000 0.261 181 G HA3 -0.248 3.713 3.960 0.002 0.000 0.261 181 G C 0.051 174.989 174.900 0.063 0.000 1.000 181 G CA 0.032 45.160 45.100 0.046 0.000 0.718 181 G HN 0.314 nan 8.290 nan 0.000 0.519 182 I N 0.903 121.510 120.570 0.062 0.000 2.336 182 I HA 0.295 4.466 4.170 0.002 0.000 0.292 182 I C 0.790 176.950 176.117 0.072 0.000 0.991 182 I CA -0.850 60.498 61.300 0.080 0.000 1.227 182 I CB 1.614 39.666 38.000 0.086 0.000 1.366 182 I HN -0.163 nan 8.210 nan 0.000 0.466 183 V N 9.552 129.536 119.914 0.116 0.000 2.415 183 V HA 0.134 4.255 4.120 0.002 0.000 0.267 183 V C -1.870 174.280 176.094 0.093 0.000 1.042 183 V CA -1.123 61.231 62.300 0.090 0.000 1.000 183 V CB 0.675 32.553 31.823 0.092 0.000 1.015 183 V HN 0.570 nan 8.190 nan 0.000 0.478 184 P HA 0.348 nan 4.420 nan 0.000 0.285 184 P C -0.628 176.686 177.300 0.025 0.000 1.259 184 P CA -0.225 62.819 63.100 -0.093 0.000 0.794 184 P CB 1.176 32.579 31.700 -0.495 0.000 0.940 185 I N 3.587 124.283 120.570 0.211 0.000 2.330 185 I HA 0.162 4.333 4.170 0.002 0.000 0.286 185 I C 0.175 176.425 176.117 0.222 0.000 1.025 185 I CA -1.092 60.293 61.300 0.142 0.000 1.197 185 I CB 1.600 39.681 38.000 0.136 0.000 1.358 185 I HN -0.003 nan 8.210 nan 0.000 0.467 186 V N 6.422 126.394 119.914 0.097 0.000 2.470 186 V HA 0.059 4.180 4.120 0.002 0.000 0.276 186 V C 0.543 176.654 176.094 0.029 0.000 1.040 186 V CA -0.090 62.257 62.300 0.078 0.000 1.008 186 V CB 0.794 32.561 31.823 -0.092 0.000 0.990 186 V HN 0.736 nan 8.190 nan 0.000 0.477 187 E N 8.063 128.305 120.200 0.070 0.000 2.489 187 E HA 0.340 4.691 4.350 0.002 0.000 0.232 187 E C -2.578 174.048 176.600 0.043 0.000 0.990 187 E CA -1.903 54.525 56.400 0.047 0.000 0.768 187 E CB 1.608 31.352 29.700 0.073 0.000 1.270 187 E HN 0.485 nan 8.360 nan 0.000 0.423 188 P HA 0.166 nan 4.420 nan 0.000 0.213 188 P C -0.719 176.588 177.300 0.013 0.000 1.861 188 P CA -0.327 62.776 63.100 0.005 0.000 1.076 188 P CB 0.046 31.726 31.700 -0.033 0.000 1.867 189 E N 2.776 122.993 120.200 0.028 0.000 2.344 189 E HA 0.181 4.532 4.350 0.002 0.000 0.270 189 E C -0.736 175.878 176.600 0.023 0.000 1.021 189 E CA -0.322 56.098 56.400 0.032 0.000 0.887 189 E CB 0.349 30.072 29.700 0.039 0.000 0.997 189 E HN 0.310 nan 8.360 nan 0.000 0.429 190 I N 5.692 126.274 120.570 0.020 0.000 2.359 190 I HA 0.115 4.286 4.170 0.002 0.000 0.284 190 I C -0.545 175.577 176.117 0.008 0.000 1.018 190 I CA -1.114 60.191 61.300 0.008 0.000 1.173 190 I CB 0.853 38.848 38.000 -0.008 0.000 1.326 190 I HN 0.538 nan 8.210 nan 0.000 0.462 191 L N 9.861 131.090 121.223 0.010 0.000 2.573 191 L HA -0.026 4.315 4.340 0.002 0.000 0.290 191 L C -1.219 175.639 176.870 -0.020 0.000 1.247 191 L CA -0.514 54.323 54.840 -0.004 0.000 0.876 191 L CB -0.268 41.795 42.059 0.007 0.000 1.123 191 L HN 0.436 nan 8.230 nan 0.000 0.505 192 P HA 0.039 nan 4.420 nan 0.000 0.257 192 P C -0.309 176.756 177.300 -0.391 0.000 1.281 192 P CA -0.119 62.821 63.100 -0.266 0.000 0.826 192 P CB 0.254 31.635 31.700 -0.532 0.000 1.237 193 D N 1.009 121.284 120.400 -0.209 0.000 2.414 193 D HA 0.362 5.003 4.640 0.002 0.000 0.242 193 D C 1.230 177.454 176.300 -0.127 0.000 1.129 193 D CA 1.374 55.303 54.000 -0.119 0.000 0.885 193 D CB 0.890 41.682 40.800 -0.015 0.000 1.198 193 D HN 0.158 nan 8.370 nan 0.000 0.437 194 G N 1.830 110.533 108.800 -0.163 0.000 2.371 194 G HA2 -0.095 3.866 3.960 0.002 0.000 0.663 194 G HA3 -0.095 3.866 3.960 0.002 0.000 0.663 194 G C -0.402 174.301 174.900 -0.329 0.000 1.311 194 G CA -0.179 44.789 45.100 -0.219 0.000 0.985 194 G HN 0.506 nan 8.290 nan 0.000 0.566 195 D N -0.944 119.318 120.400 -0.230 0.000 2.462 195 D HA 0.097 4.738 4.640 0.002 0.000 0.221 195 D C 0.990 177.223 176.300 -0.111 0.000 1.173 195 D CA 0.299 54.208 54.000 -0.153 0.000 0.831 195 D CB -0.760 40.006 40.800 -0.057 0.000 1.001 195 D HN 0.921 nan 8.370 nan 0.000 0.499 196 H N -0.185 118.891 119.070 0.009 0.000 2.730 196 H HA 0.289 4.846 4.556 0.002 0.000 0.376 196 H C -0.254 175.090 175.328 0.027 0.000 1.299 196 H CA -0.250 55.802 56.048 0.007 0.000 1.447 196 H CB 0.699 30.455 29.762 -0.010 0.000 1.493 196 H HN 0.051 nan 8.280 nan 0.000 0.619 197 D N 0.287 120.840 120.400 0.255 0.000 2.564 197 D HA 0.049 4.690 4.640 0.002 0.000 0.273 197 D C 1.475 177.808 176.300 0.056 0.000 1.192 197 D CA -0.944 53.176 54.000 0.200 0.000 1.080 197 D CB 0.711 41.650 40.800 0.232 0.000 1.160 197 D HN 0.505 nan 8.370 nan 0.000 0.607 198 L N -0.580 120.510 121.223 -0.223 0.000 2.012 198 L HA -0.220 4.121 4.340 0.002 0.000 0.210 198 L C 2.090 178.873 176.870 -0.146 0.000 1.073 198 L CA 1.759 56.370 54.840 -0.382 0.000 0.748 198 L CB -0.334 41.211 42.059 -0.857 0.000 0.891 198 L HN 0.379 nan 8.230 nan 0.000 0.431 199 K N -0.506 119.859 120.400 -0.057 0.000 2.032 199 K HA -0.252 4.069 4.320 0.002 0.000 0.209 199 K C 2.038 178.643 176.600 0.007 0.000 1.048 199 K CA 1.549 57.835 56.287 -0.001 0.000 0.927 199 K CB -0.329 32.186 32.500 0.025 0.000 0.712 199 K HN 0.055 nan 8.250 nan 0.000 0.441 200 R N 1.008 121.496 120.500 -0.019 0.000 2.083 200 R HA -0.142 4.199 4.340 0.002 0.000 0.237 200 R C 2.295 178.546 176.300 -0.081 0.000 1.137 200 R CA 1.801 57.872 56.100 -0.049 0.000 0.951 200 R CB -1.170 29.092 30.300 -0.064 0.000 0.851 200 R HN 0.434 nan 8.270 nan 0.000 0.434 201 C N 0.201 119.400 119.300 -0.169 0.000 2.432 201 C HA -0.080 4.381 4.460 0.002 0.000 0.277 201 C C 2.687 177.639 174.990 -0.064 0.000 1.249 201 C CA 1.427 60.331 59.018 -0.190 0.000 1.725 201 C CB -0.982 26.658 27.740 -0.168 0.000 2.028 201 C HN 0.695 nan 8.230 nan 0.000 0.477 202 Q N -1.537 118.248 119.800 -0.026 0.000 2.135 202 Q HA -0.259 4.082 4.340 0.002 0.000 0.204 202 Q C 2.051 178.075 176.000 0.040 0.000 0.981 202 Q CA 2.239 58.046 55.803 0.007 0.000 0.856 202 Q CB -0.469 28.278 28.738 0.015 0.000 0.902 202 Q HN 0.873 nan 8.270 nan 0.000 0.425 203 Y N 0.103 120.373 120.300 -0.051 0.000 2.114 203 Y HA -0.251 4.300 4.550 0.001 0.000 0.284 203 Y C 2.061 177.938 175.900 -0.037 0.000 1.143 203 Y CA 1.813 59.892 58.100 -0.035 0.000 1.135 203 Y CB -0.315 38.123 38.460 -0.036 0.000 0.980 203 Y HN -0.056 nan 8.280 nan 0.000 0.499 204 V N -0.500 119.474 119.914 0.101 0.000 2.343 204 V HA -0.337 3.785 4.120 0.002 0.000 0.247 204 V C 2.236 178.297 176.094 -0.055 0.000 1.051 204 V CA 2.399 64.704 62.300 0.010 0.000 1.036 204 V CB -1.175 30.647 31.823 -0.002 0.000 0.654 204 V HN 0.494 nan 8.190 nan 0.000 0.451 205 T N -0.581 113.946 114.554 -0.046 0.000 2.746 205 T HA -0.225 4.126 4.350 0.002 0.000 0.267 205 T C 1.852 176.522 174.700 -0.050 0.000 1.039 205 T CA 1.766 63.845 62.100 -0.036 0.000 1.142 205 T CB -0.216 68.643 68.868 -0.015 0.000 0.866 205 T HN 0.564 nan 8.240 nan 0.000 0.444 206 E N 0.425 120.575 120.200 -0.083 0.000 2.077 206 E HA -0.128 4.223 4.350 0.002 0.000 0.193 206 E C 2.402 178.925 176.600 -0.128 0.000 0.989 206 E CA 0.829 57.169 56.400 -0.100 0.000 0.800 206 E CB 0.096 29.714 29.700 -0.137 0.000 0.746 206 E HN 0.171 nan 8.360 nan 0.000 0.452 207 K N 0.264 120.540 120.400 -0.206 0.000 2.025 207 K HA -0.081 4.240 4.320 0.002 0.000 0.207 207 K C 2.206 178.757 176.600 -0.082 0.000 1.049 207 K CA 0.681 56.861 56.287 -0.177 0.000 0.933 207 K CB -0.717 31.642 32.500 -0.236 0.000 0.714 207 K HN 0.066 nan 8.250 nan 0.000 0.438 208 V N 1.576 121.452 119.914 -0.063 0.000 2.295 208 V HA -0.217 3.904 4.120 0.002 0.000 0.246 208 V C 2.376 178.458 176.094 -0.021 0.000 1.049 208 V CA 1.306 63.585 62.300 -0.034 0.000 1.024 208 V CB -0.394 31.413 31.823 -0.027 0.000 0.648 208 V HN 0.099 nan 8.190 nan 0.000 0.447 209 L N 0.314 121.534 121.223 -0.005 0.000 2.127 209 L HA -0.113 4.228 4.340 0.002 0.000 0.211 209 L C 2.541 179.483 176.870 0.119 0.000 1.089 209 L CA 2.220 57.093 54.840 0.056 0.000 0.757 209 L CB -1.455 40.647 42.059 0.070 0.000 0.899 209 L HN 0.322 nan 8.230 nan 0.000 0.434 210 A N -1.014 121.838 122.820 0.055 0.000 1.898 210 A HA -0.086 4.236 4.320 0.002 0.000 0.216 210 A C 2.470 180.085 177.584 0.053 0.000 1.181 210 A CA 1.588 53.661 52.037 0.060 0.000 0.620 210 A CB -0.738 18.264 19.000 0.002 0.000 0.819 210 A HN 0.388 nan 8.150 nan 0.000 0.442 211 A N -0.570 122.258 122.820 0.013 0.000 1.930 211 A HA 0.056 4.377 4.320 0.002 0.000 0.217 211 A C 2.210 179.782 177.584 -0.020 0.000 1.175 211 A CA 1.605 53.642 52.037 -0.000 0.000 0.627 211 A CB -0.856 18.137 19.000 -0.011 0.000 0.815 211 A HN 0.342 nan 8.150 nan 0.000 0.443 212 V N -1.437 118.443 119.914 -0.057 0.000 2.255 212 V HA -0.294 3.827 4.120 0.002 0.000 0.247 212 V C 2.350 178.294 176.094 -0.249 0.000 1.051 212 V CA 2.105 64.298 62.300 -0.180 0.000 1.018 212 V CB -1.013 30.642 31.823 -0.279 0.000 0.641 212 V HN 0.674 nan 8.190 nan 0.000 0.445 213 Y N 0.013 120.290 120.300 -0.038 0.000 2.439 213 Y HA -0.098 4.453 4.550 0.002 0.000 0.292 213 Y C 2.355 178.242 175.900 -0.021 0.000 1.130 213 Y CA 1.421 59.501 58.100 -0.034 0.000 1.254 213 Y CB -0.250 38.188 38.460 -0.036 0.000 1.000 213 Y HN 0.160 nan 8.280 nan 0.000 0.554 214 K N 0.786 121.241 120.400 0.091 0.000 2.103 214 K HA -0.035 4.286 4.320 0.002 0.000 0.204 214 K C 2.121 178.742 176.600 0.035 0.000 1.052 214 K CA 1.294 57.613 56.287 0.054 0.000 0.945 214 K CB -0.532 31.989 32.500 0.034 0.000 0.722 214 K HN 0.141 nan 8.250 nan 0.000 0.443 215 A N 0.456 123.289 122.820 0.023 0.000 1.873 215 A HA -0.078 4.243 4.320 0.002 0.000 0.215 215 A C 1.970 179.609 177.584 0.092 0.000 1.186 215 A CA 1.375 53.451 52.037 0.065 0.000 0.616 215 A CB -0.668 18.333 19.000 0.001 0.000 0.823 215 A HN 0.267 nan 8.150 nan 0.000 0.442 216 L N 0.009 121.225 121.223 -0.012 0.000 2.079 216 L HA -0.143 4.198 4.340 0.002 0.000 0.210 216 L C 2.840 179.739 176.870 0.048 0.000 1.081 216 L CA 2.189 57.020 54.840 -0.014 0.000 0.752 216 L CB -0.896 41.117 42.059 -0.076 0.000 0.896 216 L HN 0.484 nan 8.230 nan 0.000 0.433 217 S N -1.079 114.645 115.700 0.040 0.000 2.371 217 S HA -0.149 4.322 4.470 0.002 0.000 0.224 217 S C 1.689 176.220 174.600 -0.114 0.000 1.029 217 S CA 1.115 59.313 58.200 -0.003 0.000 0.978 217 S CB -0.186 63.019 63.200 0.009 0.000 0.833 217 S HN 0.447 nan 8.310 nan 0.000 0.466 218 D N 0.688 121.035 120.400 -0.087 0.000 2.178 218 D HA -0.073 4.568 4.640 0.002 0.000 0.201 218 D C 1.275 177.362 176.300 -0.354 0.000 0.980 218 D CA 1.079 54.951 54.000 -0.213 0.000 0.842 218 D CB -0.498 40.232 40.800 -0.117 0.000 0.948 218 D HN 0.612 nan 8.370 nan 0.000 0.472 219 H N 0.103 119.097 119.070 -0.127 0.000 2.524 219 H HA 0.047 4.604 4.556 0.002 0.000 0.280 219 H C -0.035 175.398 175.328 0.176 0.000 1.018 219 H CA 0.160 56.233 56.048 0.040 0.000 1.165 219 H CB -0.058 29.712 29.762 0.013 0.000 1.411 219 H HN 0.395 nan 8.280 nan 0.000 0.569 220 H N -0.783 118.339 119.070 0.087 0.000 2.713 220 H HA -0.153 4.404 4.556 0.002 0.000 0.311 220 H C 0.453 175.834 175.328 0.087 0.000 1.175 220 H CA 0.657 56.750 56.048 0.075 0.000 1.143 220 H CB -2.452 27.343 29.762 0.055 0.000 1.434 220 H HN 0.463 nan 8.280 nan 0.000 0.418 221 I N -2.288 118.381 120.570 0.165 0.000 2.472 221 I HA 0.277 4.448 4.170 0.002 0.000 0.290 221 I C 0.380 176.602 176.117 0.175 0.000 1.016 221 I CA -0.853 60.526 61.300 0.133 0.000 1.348 221 I CB 0.722 38.748 38.000 0.044 0.000 1.417 221 I HN 0.054 nan 8.210 nan 0.000 0.521 222 Y N 7.081 127.401 120.300 0.034 0.000 2.640 222 Y HA 0.239 4.790 4.550 0.002 0.000 0.355 222 Y C 0.565 176.484 175.900 0.032 0.000 1.088 222 Y CA -0.387 57.734 58.100 0.035 0.000 1.443 222 Y CB 0.549 39.026 38.460 0.027 0.000 1.224 222 Y HN 0.733 nan 8.280 nan 0.000 0.516 223 L N 4.191 125.338 121.223 -0.126 0.000 2.043 223 L HA -0.225 4.116 4.340 0.002 0.000 0.212 223 L C 1.951 178.621 176.870 -0.333 0.000 1.075 223 L CA 1.692 56.443 54.840 -0.149 0.000 0.752 223 L CB -0.742 41.289 42.059 -0.047 0.000 0.891 223 L HN 0.594 nan 8.230 nan 0.000 0.432 224 E N -0.864 118.919 120.200 -0.694 0.000 2.160 224 E HA -0.116 4.235 4.350 0.002 0.000 0.195 224 E C 1.783 178.091 176.600 -0.486 0.000 0.991 224 E CA 1.104 57.127 56.400 -0.628 0.000 0.810 224 E CB -0.433 28.801 29.700 -0.776 0.000 0.742 224 E HN 0.440 nan 8.360 nan 0.000 0.466 225 G N 0.509 108.977 108.800 -0.553 0.000 3.591 225 G HA2 0.151 4.112 3.960 0.002 0.000 0.282 225 G HA3 0.151 4.112 3.960 0.002 0.000 0.282 225 G C -0.100 174.763 174.900 -0.063 0.000 1.238 225 G CA 0.333 45.392 45.100 -0.067 0.000 0.993 225 G HN 0.222 nan 8.290 nan 0.000 0.542 226 T N -2.949 111.527 114.554 -0.131 0.000 2.841 226 T HA 0.760 5.111 4.350 0.002 0.000 0.296 226 T C -1.412 173.211 174.700 -0.128 0.000 1.166 226 T CA -0.833 61.206 62.100 -0.102 0.000 1.007 226 T CB 2.554 71.373 68.868 -0.081 0.000 1.253 226 T HN -0.095 nan 8.240 nan 0.000 0.511 227 L N 0.418 121.570 121.223 -0.117 0.000 2.359 227 L HA 0.841 5.182 4.340 0.002 0.000 0.256 227 L C -1.406 175.388 176.870 -0.127 0.000 1.026 227 L CA -1.058 53.688 54.840 -0.156 0.000 0.828 227 L CB 2.022 43.958 42.059 -0.205 0.000 1.406 227 L HN 0.887 nan 8.230 nan 0.000 0.413 228 L N 1.807 122.925 121.223 -0.175 0.000 2.356 228 L HA 0.555 4.896 4.340 0.002 0.000 0.277 228 L C -0.644 176.097 176.870 -0.215 0.000 0.996 228 L CA -0.303 54.435 54.840 -0.169 0.000 0.822 228 L CB 1.257 43.210 42.059 -0.175 0.000 1.256 228 L HN 0.620 nan 8.230 nan 0.000 0.413 229 K N 7.026 127.346 120.400 -0.133 0.000 2.499 229 K HA 0.547 4.868 4.320 0.002 0.000 0.215 229 K C -2.701 173.862 176.600 -0.062 0.000 1.041 229 K CA -1.556 54.669 56.287 -0.104 0.000 1.031 229 K CB 0.738 33.226 32.500 -0.020 0.000 1.479 229 K HN 0.369 nan 8.250 nan 0.000 0.518 230 P HA 0.185 nan 4.420 nan 0.000 0.286 230 P C -1.255 176.125 177.300 0.134 0.000 1.292 230 P CA -0.702 62.392 63.100 -0.010 0.000 0.842 230 P CB 0.810 32.473 31.700 -0.061 0.000 1.207 231 N N 0.501 119.285 118.700 0.140 0.000 2.524 231 N HA 0.203 4.944 4.740 0.002 0.000 0.283 231 N C 0.016 175.665 175.510 0.233 0.000 1.142 231 N CA -0.374 52.779 53.050 0.171 0.000 0.984 231 N CB 0.591 39.130 38.487 0.085 0.000 1.155 231 N HN 0.366 nan 8.380 nan 0.000 0.467 232 M N 0.686 120.397 119.600 0.185 0.000 2.198 232 M HA 0.111 4.592 4.480 0.002 0.000 0.315 232 M C -0.109 176.207 176.300 0.026 0.000 1.134 232 M CA -0.586 54.742 55.300 0.047 0.000 1.171 232 M CB 1.003 33.527 32.600 -0.127 0.000 1.413 232 M HN 0.256 nan 8.290 nan 0.000 0.467 233 V N 1.841 121.751 119.914 -0.007 0.000 2.389 233 V HA 0.359 4.480 4.120 0.002 0.000 0.264 233 V C 0.276 176.332 176.094 -0.064 0.000 1.049 233 V CA -0.151 62.133 62.300 -0.026 0.000 0.932 233 V CB 0.186 31.994 31.823 -0.024 0.000 1.011 233 V HN 1.000 nan 8.190 nan 0.000 0.475 234 T N 4.171 118.689 114.554 -0.060 0.000 2.816 234 T HA 0.658 5.009 4.350 0.002 0.000 0.299 234 T C -3.135 171.534 174.700 -0.051 0.000 1.230 234 T CA -1.965 60.087 62.100 -0.079 0.000 1.007 234 T CB 2.649 71.505 68.868 -0.020 0.000 1.289 234 T HN 0.357 nan 8.240 nan 0.000 0.508 235 P HA 0.369 nan 4.420 nan 0.000 0.276 235 P C 0.614 177.961 177.300 0.079 0.000 1.261 235 P CA -0.048 63.080 63.100 0.047 0.000 0.800 235 P CB 0.121 31.868 31.700 0.078 0.000 1.066 236 G N -0.480 108.258 108.800 -0.103 0.000 2.630 236 G HA2 -0.057 3.904 3.960 0.002 0.000 0.236 236 G HA3 -0.057 3.904 3.960 0.002 0.000 0.236 236 G C 0.768 175.588 174.900 -0.133 0.000 1.248 236 G CA -0.080 44.706 45.100 -0.523 0.000 0.844 236 G HN 0.598 nan 8.290 nan 0.000 0.588 237 H N 1.036 120.027 119.070 -0.131 0.000 2.422 237 H HA -0.099 4.458 4.556 0.002 0.000 0.298 237 H C 2.543 177.833 175.328 -0.063 0.000 1.098 237 H CA 0.986 56.996 56.048 -0.063 0.000 1.315 237 H CB 0.356 30.090 29.762 -0.046 0.000 1.382 237 H HN 0.508 nan 8.280 nan 0.000 0.523 238 A N 0.271 123.108 122.820 0.029 0.000 2.307 238 A HA 0.082 4.403 4.320 0.002 0.000 0.218 238 A C 0.694 178.266 177.584 -0.019 0.000 1.228 238 A CA -0.331 51.704 52.037 -0.004 0.000 0.857 238 A CB -0.441 18.547 19.000 -0.021 0.000 0.897 238 A HN 0.437 nan 8.150 nan 0.000 0.495 239 C N 0.085 119.373 119.300 -0.020 0.000 2.634 239 C HA 0.240 4.701 4.460 0.002 0.000 0.417 239 C C 2.064 177.073 174.990 0.032 0.000 1.334 239 C CA 1.061 60.090 59.018 0.018 0.000 1.829 239 C CB -0.281 27.512 27.740 0.088 0.000 2.665 239 C HN 0.614 nan 8.230 nan 0.000 0.614 240 T N 2.859 117.426 114.554 0.022 0.000 2.937 240 T HA -0.034 4.317 4.350 0.002 0.000 0.260 240 T C 0.907 175.592 174.700 -0.024 0.000 1.051 240 T CA 0.822 62.921 62.100 -0.002 0.000 1.141 240 T CB -0.118 68.745 68.868 -0.009 0.000 0.879 240 T HN 0.743 nan 8.240 nan 0.000 0.459 241 Q N 1.688 121.472 119.800 -0.027 0.000 2.332 241 Q HA 0.198 4.539 4.340 0.002 0.000 0.263 241 Q C -0.714 175.133 176.000 -0.255 0.000 0.979 241 Q CA 0.392 56.096 55.803 -0.165 0.000 0.885 241 Q CB 0.718 29.331 28.738 -0.207 0.000 1.218 241 Q HN 0.088 nan 8.270 nan 0.000 0.405 242 K N 2.118 122.302 120.400 -0.359 0.000 2.130 242 K HA 0.406 4.727 4.320 0.002 0.000 0.268 242 K C -1.408 174.883 176.600 -0.514 0.000 0.983 242 K CA -0.075 56.048 56.287 -0.272 0.000 0.893 242 K CB 0.903 33.314 32.500 -0.148 0.000 1.066 242 K HN 0.345 nan 8.250 nan 0.000 0.450 243 Y N -0.703 119.567 120.300 -0.049 0.000 2.576 243 Y HA 0.374 4.925 4.550 0.002 0.000 0.346 243 Y C 0.369 176.204 175.900 -0.108 0.000 1.018 243 Y CA -1.001 57.066 58.100 -0.055 0.000 1.050 243 Y CB 1.937 40.375 38.460 -0.037 0.000 1.280 243 Y HN 0.633 nan 8.280 nan 0.000 0.474 244 S N -0.293 115.449 115.700 0.070 0.000 2.693 244 S HA 0.240 4.711 4.470 0.002 0.000 0.276 244 S C 0.516 175.081 174.600 -0.059 0.000 1.192 244 S CA -0.596 57.581 58.200 -0.038 0.000 0.994 244 S CB 0.632 63.849 63.200 0.028 0.000 1.012 244 S HN 0.778 nan 8.310 nan 0.000 0.550 245 H N 0.931 120.036 119.070 0.059 0.000 2.457 245 H HA -0.019 4.538 4.556 0.002 0.000 0.294 245 H C 1.526 176.875 175.328 0.036 0.000 1.064 245 H CA 1.559 57.633 56.048 0.042 0.000 1.330 245 H CB 0.030 29.815 29.762 0.038 0.000 1.395 245 H HN 0.691 nan 8.280 nan 0.000 0.541 246 E N 1.057 121.344 120.200 0.145 0.000 2.158 246 E HA -0.090 4.261 4.350 0.002 0.000 0.191 246 E C 1.956 178.601 176.600 0.074 0.000 0.982 246 E CA 0.341 56.799 56.400 0.098 0.000 0.823 246 E CB -0.137 29.612 29.700 0.083 0.000 0.766 246 E HN 0.614 nan 8.360 nan 0.000 0.468 247 E N 0.722 120.969 120.200 0.078 0.000 2.072 247 E HA -0.135 4.216 4.350 0.002 0.000 0.191 247 E C 2.268 178.885 176.600 0.028 0.000 0.985 247 E CA 1.161 57.607 56.400 0.077 0.000 0.801 247 E CB -0.279 29.511 29.700 0.149 0.000 0.750 247 E HN 0.335 nan 8.360 nan 0.000 0.452 248 I N -1.277 119.299 120.570 0.010 0.000 2.546 248 I HA -0.010 4.161 4.170 0.002 0.000 0.255 248 I C 2.129 178.234 176.117 -0.019 0.000 1.163 248 I CA 1.188 62.467 61.300 -0.036 0.000 1.457 248 I CB 0.041 38.016 38.000 -0.042 0.000 1.092 248 I HN -0.093 nan 8.210 nan 0.000 0.434 249 A N 0.867 123.696 122.820 0.014 0.000 1.929 249 A HA -0.077 4.244 4.320 0.002 0.000 0.216 249 A C 2.308 179.911 177.584 0.033 0.000 1.176 249 A CA 1.929 53.975 52.037 0.014 0.000 0.628 249 A CB -0.656 18.369 19.000 0.043 0.000 0.816 249 A HN 0.575 nan 8.150 nan 0.000 0.444 250 M N 0.128 119.751 119.600 0.040 0.000 2.156 250 M HA 0.090 4.571 4.480 0.002 0.000 0.264 250 M C 2.122 178.447 176.300 0.043 0.000 1.067 250 M CA 1.731 57.060 55.300 0.048 0.000 1.131 250 M CB -0.476 32.153 32.600 0.047 0.000 1.368 250 M HN 0.327 nan 8.290 nan 0.000 0.416 251 A N -1.010 121.823 122.820 0.021 0.000 1.933 251 A HA -0.136 4.185 4.320 0.002 0.000 0.218 251 A C 2.176 179.775 177.584 0.024 0.000 1.175 251 A CA 2.268 54.311 52.037 0.009 0.000 0.628 251 A CB -1.375 17.604 19.000 -0.036 0.000 0.814 251 A HN 0.573 nan 8.150 nan 0.000 0.444 252 T N -0.320 114.248 114.554 0.022 0.000 2.668 252 T HA -0.107 4.244 4.350 0.002 0.000 0.262 252 T C 1.917 176.686 174.700 0.115 0.000 1.045 252 T CA 1.680 63.810 62.100 0.051 0.000 1.152 252 T CB -0.504 68.353 68.868 -0.017 0.000 0.864 252 T HN 0.155 nan 8.240 nan 0.000 0.419 253 V N 1.732 121.724 119.914 0.130 0.000 2.392 253 V HA -0.196 3.925 4.120 0.002 0.000 0.249 253 V C 2.753 178.958 176.094 0.184 0.000 1.059 253 V CA 2.004 64.425 62.300 0.202 0.000 1.051 253 V CB -1.288 30.645 31.823 0.183 0.000 0.658 253 V HN 0.546 nan 8.190 nan 0.000 0.455 254 T N 0.604 115.229 114.554 0.118 0.000 2.674 254 T HA -0.155 4.196 4.350 0.002 0.000 0.265 254 T C 2.119 176.872 174.700 0.089 0.000 1.039 254 T CA 1.701 63.858 62.100 0.096 0.000 1.150 254 T CB -0.507 68.400 68.868 0.065 0.000 0.864 254 T HN 0.574 nan 8.240 nan 0.000 0.427 255 A N 0.998 123.859 122.820 0.069 0.000 1.978 255 A HA -0.022 4.299 4.320 0.002 0.000 0.220 255 A C 2.290 179.900 177.584 0.043 0.000 1.170 255 A CA 1.286 53.349 52.037 0.043 0.000 0.636 255 A CB -0.820 18.198 19.000 0.030 0.000 0.810 255 A HN 0.489 nan 8.150 nan 0.000 0.448 256 L N -1.550 119.712 121.223 0.065 0.000 2.131 256 L HA -0.081 4.260 4.340 0.002 0.000 0.206 256 L C 2.789 179.765 176.870 0.177 0.000 1.087 256 L CA 0.901 55.737 54.840 -0.007 0.000 0.767 256 L CB -0.421 41.545 42.059 -0.154 0.000 0.917 256 L HN 0.318 nan 8.230 nan 0.000 0.441 257 R N 0.458 121.146 120.500 0.315 0.000 2.120 257 R HA -0.110 4.231 4.340 0.002 0.000 0.234 257 R C 1.786 178.186 176.300 0.166 0.000 1.123 257 R CA 1.056 57.347 56.100 0.318 0.000 0.975 257 R CB -0.171 30.244 30.300 0.191 0.000 0.866 257 R HN 0.444 nan 8.270 nan 0.000 0.446 258 R N 0.002 120.561 120.500 0.099 0.000 2.334 258 R HA 0.091 4.433 4.340 0.002 0.000 0.220 258 R C 0.965 177.278 176.300 0.022 0.000 0.917 258 R CA 0.980 57.108 56.100 0.048 0.000 1.073 258 R CB 0.396 30.714 30.300 0.029 0.000 1.056 258 R HN 0.246 nan 8.270 nan 0.000 0.506 259 T N -3.760 110.804 114.554 0.017 0.000 3.168 259 T HA 0.136 4.487 4.350 0.002 0.000 0.261 259 T C 0.530 175.136 174.700 -0.156 0.000 0.931 259 T CA -0.204 61.880 62.100 -0.026 0.000 0.949 259 T CB 0.112 68.982 68.868 0.004 0.000 1.229 259 T HN -0.075 nan 8.240 nan 0.000 0.504 260 V N 4.673 124.479 119.914 -0.180 0.000 2.389 260 V HA 0.411 4.532 4.120 0.002 0.000 0.264 260 V C -2.546 173.495 176.094 -0.088 0.000 1.049 260 V CA -2.014 60.020 62.300 -0.443 0.000 0.932 260 V CB 0.473 31.928 31.823 -0.613 0.000 1.011 260 V HN 0.261 nan 8.190 nan 0.000 0.475 261 P HA 0.119 nan 4.420 nan 0.000 0.266 261 P C -1.821 175.569 177.300 0.150 0.000 1.195 261 P CA -1.267 61.792 63.100 -0.068 0.000 0.768 261 P CB 0.146 31.752 31.700 -0.156 0.000 0.838 262 P HA -0.184 nan 4.420 nan 0.000 0.223 262 P C 1.003 178.325 177.300 0.036 0.000 1.144 262 P CA 1.357 64.431 63.100 -0.042 0.000 0.783 262 P CB -0.317 31.285 31.700 -0.163 0.000 0.771 263 A N 0.019 122.852 122.820 0.022 0.000 2.019 263 A HA -0.032 4.289 4.320 0.002 0.000 0.219 263 A C 1.273 178.850 177.584 -0.012 0.000 1.164 263 A CA 0.579 52.610 52.037 -0.009 0.000 0.644 263 A CB -1.243 17.738 19.000 -0.032 0.000 0.805 263 A HN 0.085 nan 8.150 nan 0.000 0.449 264 V N 1.650 121.592 119.914 0.046 0.000 2.458 264 V HA -0.035 4.086 4.120 0.002 0.000 0.287 264 V C 1.672 177.780 176.094 0.023 0.000 1.009 264 V CA 0.937 63.242 62.300 0.009 0.000 1.091 264 V CB 0.213 32.012 31.823 -0.039 0.000 0.960 264 V HN 0.582 nan 8.190 nan 0.000 0.476 265 T N 3.855 118.334 114.554 -0.125 0.000 2.737 265 T HA 0.025 4.376 4.350 0.002 0.000 0.269 265 T C 0.795 175.395 174.700 -0.167 0.000 1.040 265 T CA 1.547 63.497 62.100 -0.250 0.000 1.142 265 T CB -0.063 68.506 68.868 -0.499 0.000 0.861 265 T HN 0.995 nan 8.240 nan 0.000 0.456 266 G N -0.841 107.871 108.800 -0.147 0.000 2.547 266 G HA2 0.498 4.459 3.960 0.002 0.000 0.291 266 G HA3 0.498 4.459 3.960 0.002 0.000 0.291 266 G C -2.129 172.628 174.900 -0.238 0.000 1.471 266 G CA -0.700 44.317 45.100 -0.138 0.000 0.798 266 G HN 0.070 nan 8.290 nan 0.000 0.504 267 V N 1.135 120.875 119.914 -0.289 0.000 2.407 267 V HA 0.613 4.734 4.120 0.002 0.000 0.291 267 V C 0.132 175.931 176.094 -0.492 0.000 1.018 267 V CA -0.367 61.640 62.300 -0.487 0.000 0.842 267 V CB 1.562 32.949 31.823 -0.727 0.000 0.996 267 V HN 1.116 nan 8.190 nan 0.000 0.426 268 T N 2.017 116.314 114.554 -0.428 0.000 3.042 268 T HA 0.583 4.934 4.350 0.002 0.000 0.356 268 T C -0.344 174.225 174.700 -0.218 0.000 1.233 268 T CA -0.377 61.540 62.100 -0.305 0.000 1.038 268 T CB -0.312 68.397 68.868 -0.264 0.000 1.089 268 T HN 0.128 nan 8.240 nan 0.000 0.531 269 F N 2.979 122.925 119.950 -0.007 0.000 2.595 269 F HA 0.349 4.877 4.527 0.002 0.000 0.359 269 F C 0.752 176.683 175.800 0.218 0.000 1.147 269 F CA -0.977 57.083 58.000 0.100 0.000 1.341 269 F CB 0.306 39.406 39.000 0.168 0.000 1.104 269 F HN 0.536 nan 8.300 nan 0.000 0.603 270 L N 0.082 121.562 121.223 0.427 0.000 2.322 270 L HA 0.533 4.874 4.340 0.002 0.000 0.279 270 L C 0.849 177.923 176.870 0.341 0.000 1.036 270 L CA -0.396 54.664 54.840 0.366 0.000 0.807 270 L CB 1.189 43.374 42.059 0.210 0.000 1.226 270 L HN 0.594 nan 8.230 nan 0.000 0.433 271 S N 1.338 117.171 115.700 0.221 0.000 2.453 271 S HA 0.065 4.536 4.470 0.002 0.000 0.231 271 S C 1.348 175.947 174.600 -0.001 0.000 1.005 271 S CA 0.233 58.374 58.200 -0.098 0.000 0.949 271 S CB -1.213 61.734 63.200 -0.423 0.000 0.774 271 S HN 1.713 nan 8.310 nan 0.000 0.510 272 G N 1.276 110.115 108.800 0.065 0.000 2.357 272 G HA2 0.130 4.091 3.960 0.002 0.000 0.282 272 G HA3 0.130 4.091 3.960 0.002 0.000 0.282 272 G C 1.046 176.012 174.900 0.110 0.000 0.910 272 G CA 0.323 45.471 45.100 0.079 0.000 1.267 272 G HN 1.819 nan 8.290 nan 0.000 0.476 273 G N -1.004 107.844 108.800 0.080 0.000 2.162 273 G HA2 -0.286 3.675 3.960 0.002 0.000 0.260 273 G HA3 -0.286 3.675 3.960 0.002 0.000 0.260 273 G C 0.388 175.304 174.900 0.028 0.000 0.976 273 G CA 0.953 46.101 45.100 0.080 0.000 0.655 273 G HN 1.054 nan 8.290 nan 0.000 0.533 274 Q N 0.796 120.595 119.800 -0.002 0.000 2.259 274 Q HA 0.534 4.875 4.340 0.002 0.000 0.249 274 Q C 1.110 177.062 176.000 -0.080 0.000 0.914 274 Q CA 0.229 56.009 55.803 -0.038 0.000 0.904 274 Q CB 1.076 29.770 28.738 -0.074 0.000 1.213 274 Q HN 0.649 nan 8.270 nan 0.000 0.428 275 S N 1.482 117.147 115.700 -0.057 0.000 2.580 275 S HA -0.023 4.448 4.470 0.002 0.000 0.266 275 S C 0.744 175.293 174.600 -0.086 0.000 1.354 275 S CA -0.186 57.982 58.200 -0.054 0.000 1.008 275 S CB 0.784 63.969 63.200 -0.025 0.000 0.898 275 S HN 0.720 nan 8.310 nan 0.000 0.555 276 E N 0.513 120.671 120.200 -0.070 0.000 2.058 276 E HA -0.201 4.150 4.350 0.002 0.000 0.194 276 E C 1.938 178.484 176.600 -0.090 0.000 0.997 276 E CA 1.602 57.948 56.400 -0.089 0.000 0.801 276 E CB -0.181 29.496 29.700 -0.038 0.000 0.746 276 E HN 0.779 nan 8.360 nan 0.000 0.450 277 E N 0.995 121.176 120.200 -0.032 0.000 2.031 277 E HA -0.206 4.145 4.350 0.002 0.000 0.193 277 E C 1.835 178.436 176.600 0.002 0.000 0.994 277 E CA 1.239 57.646 56.400 0.012 0.000 0.800 277 E CB -0.117 29.613 29.700 0.049 0.000 0.752 277 E HN 0.227 nan 8.360 nan 0.000 0.447 278 E N -0.471 119.733 120.200 0.007 0.000 2.049 278 E HA -0.271 4.080 4.350 0.002 0.000 0.198 278 E C 1.880 178.476 176.600 -0.007 0.000 1.007 278 E CA 1.357 57.784 56.400 0.045 0.000 0.809 278 E CB -0.234 29.493 29.700 0.044 0.000 0.749 278 E HN 0.291 nan 8.360 nan 0.000 0.450 279 A N 0.122 122.875 122.820 -0.112 0.000 1.972 279 A HA -0.135 4.186 4.320 0.002 0.000 0.219 279 A C 2.320 179.847 177.584 -0.096 0.000 1.169 279 A CA 1.686 53.600 52.037 -0.205 0.000 0.635 279 A CB -0.340 18.303 19.000 -0.594 0.000 0.810 279 A HN 0.227 nan 8.150 nan 0.000 0.446 280 S N -0.393 115.230 115.700 -0.127 0.000 2.357 280 S HA -0.031 4.440 4.470 0.002 0.000 0.221 280 S C 1.801 176.334 174.600 -0.112 0.000 1.031 280 S CA 1.235 59.309 58.200 -0.210 0.000 0.982 280 S CB -0.401 62.494 63.200 -0.508 0.000 0.853 280 S HN 0.552 nan 8.310 nan 0.000 0.458 281 I N 2.183 122.742 120.570 -0.018 0.000 2.226 281 I HA -0.198 3.973 4.170 0.002 0.000 0.245 281 I C 2.101 178.188 176.117 -0.049 0.000 1.100 281 I CA 0.878 62.161 61.300 -0.029 0.000 1.374 281 I CB -0.426 37.380 38.000 -0.323 0.000 1.057 281 I HN 0.212 nan 8.210 nan 0.000 0.413 282 N N 0.796 119.501 118.700 0.008 0.000 2.120 282 N HA -0.150 4.591 4.740 0.002 0.000 0.188 282 N C 1.931 177.435 175.510 -0.009 0.000 1.024 282 N CA 1.121 54.202 53.050 0.052 0.000 0.852 282 N CB -0.381 38.135 38.487 0.050 0.000 1.003 282 N HN 0.315 nan 8.380 nan 0.000 0.424 283 L N 0.803 122.029 121.223 0.006 0.000 2.083 283 L HA -0.174 4.167 4.340 0.002 0.000 0.209 283 L C 1.898 178.797 176.870 0.048 0.000 1.083 283 L CA 1.273 56.130 54.840 0.029 0.000 0.752 283 L CB -0.263 41.875 42.059 0.131 0.000 0.899 283 L HN 0.161 nan 8.230 nan 0.000 0.433 284 N N -0.002 118.729 118.700 0.052 0.000 2.106 284 N HA -0.144 4.597 4.740 0.002 0.000 0.188 284 N C 1.839 177.388 175.510 0.066 0.000 1.029 284 N CA 1.707 54.806 53.050 0.081 0.000 0.848 284 N CB -0.098 38.471 38.487 0.137 0.000 1.007 284 N HN 0.338 nan 8.380 nan 0.000 0.423 285 A N 0.739 123.590 122.820 0.051 0.000 1.883 285 A HA -0.143 4.178 4.320 0.002 0.000 0.217 285 A C 2.338 179.953 177.584 0.053 0.000 1.186 285 A CA 1.451 53.522 52.037 0.058 0.000 0.624 285 A CB -1.017 18.033 19.000 0.083 0.000 0.822 285 A HN 0.417 nan 8.150 nan 0.000 0.444 286 I N 0.138 120.726 120.570 0.030 0.000 2.151 286 I HA -0.310 3.861 4.170 0.002 0.000 0.243 286 I C 2.009 178.180 176.117 0.090 0.000 1.080 286 I CA 1.513 62.834 61.300 0.034 0.000 1.339 286 I CB -0.380 37.588 38.000 -0.053 0.000 1.039 286 I HN 0.394 nan 8.210 nan 0.000 0.409 287 N N 0.348 119.105 118.700 0.095 0.000 2.512 287 N HA -0.093 4.648 4.740 0.002 0.000 0.183 287 N C 1.428 176.986 175.510 0.080 0.000 1.073 287 N CA 0.669 53.782 53.050 0.106 0.000 0.911 287 N CB 0.154 38.705 38.487 0.107 0.000 0.964 287 N HN 0.357 nan 8.380 nan 0.000 0.447 288 K N 0.405 120.847 120.400 0.070 0.000 2.356 288 K HA 0.071 4.392 4.320 0.002 0.000 0.195 288 K C 0.564 177.196 176.600 0.053 0.000 1.037 288 K CA -0.173 56.148 56.287 0.056 0.000 1.014 288 K CB -0.379 32.152 32.500 0.052 0.000 0.815 288 K HN 0.044 nan 8.250 nan 0.000 0.507 289 C N 4.481 123.818 119.300 0.062 0.000 2.437 289 C HA -0.010 4.451 4.460 0.002 0.000 0.399 289 C C -0.587 174.432 174.990 0.049 0.000 1.478 289 C CA -1.245 57.809 59.018 0.059 0.000 1.538 289 C CB 0.292 28.076 27.740 0.074 0.000 2.506 289 C HN 0.328 nan 8.230 nan 0.000 0.603 290 P HA -0.100 nan 4.420 nan 0.000 0.220 290 P C 0.479 177.791 177.300 0.020 0.000 1.148 290 P CA 1.131 64.247 63.100 0.026 0.000 0.803 290 P CB -0.091 31.623 31.700 0.023 0.000 0.782 291 L N -0.444 120.796 121.223 0.028 0.000 2.472 291 L HA 0.027 4.368 4.340 0.002 0.000 0.273 291 L C 1.275 178.142 176.870 -0.005 0.000 1.254 291 L CA -0.420 54.430 54.840 0.017 0.000 0.823 291 L CB -0.352 41.730 42.059 0.039 0.000 1.096 291 L HN -0.091 nan 8.230 nan 0.000 0.521 292 L N 1.410 122.609 121.223 -0.040 0.000 2.290 292 L HA 0.206 4.547 4.340 0.002 0.000 0.284 292 L C -0.534 176.224 176.870 -0.187 0.000 1.078 292 L CA -0.219 54.562 54.840 -0.099 0.000 0.815 292 L CB 0.496 42.486 42.059 -0.116 0.000 1.162 292 L HN 0.468 nan 8.230 nan 0.000 0.435 293 K N 6.322 126.591 120.400 -0.218 0.000 2.449 293 K HA 0.335 4.656 4.320 0.002 0.000 0.257 293 K C -1.804 174.452 176.600 -0.573 0.000 0.989 293 K CA -1.229 54.816 56.287 -0.403 0.000 0.916 293 K CB 1.154 33.654 32.500 0.000 0.000 1.136 293 K HN 0.315 nan 8.250 nan 0.000 0.439 294 P HA -0.027 nan 4.420 nan 0.000 0.245 294 P C -0.864 176.060 177.300 -0.626 0.000 1.212 294 P CA 0.256 62.870 63.100 -0.811 0.000 0.774 294 P CB 0.205 31.402 31.700 -0.838 0.000 0.999 295 W N -0.727 120.544 121.300 -0.047 0.000 2.962 295 W HA 0.698 5.359 4.660 0.002 0.000 0.341 295 W C -0.656 175.829 176.519 -0.058 0.000 1.155 295 W CA -1.782 55.520 57.345 -0.072 0.000 1.165 295 W CB 0.892 30.289 29.460 -0.105 0.000 1.435 295 W HN -0.240 nan 8.180 nan 0.000 0.546 296 A N 2.004 124.945 122.820 0.202 0.000 2.477 296 A HA 0.421 4.743 4.320 0.002 0.000 0.246 296 A C -0.677 176.975 177.584 0.113 0.000 1.078 296 A CA -0.049 52.051 52.037 0.105 0.000 0.770 296 A CB 0.208 19.207 19.000 -0.001 0.000 1.011 296 A HN 0.466 nan 8.150 nan 0.000 0.494 297 L N 3.405 124.719 121.223 0.152 0.000 2.435 297 L HA 0.373 4.714 4.340 0.002 0.000 0.253 297 L C 0.752 177.749 176.870 0.211 0.000 1.087 297 L CA 0.555 55.529 54.840 0.222 0.000 0.950 297 L CB 0.357 42.640 42.059 0.373 0.000 1.304 297 L HN 0.923 nan 8.230 nan 0.000 0.453 298 T N 1.135 115.734 114.554 0.074 0.000 2.797 298 T HA 0.673 5.024 4.350 0.002 0.000 0.267 298 T C -0.507 174.225 174.700 0.055 0.000 0.986 298 T CA -0.339 61.782 62.100 0.035 0.000 0.999 298 T CB 0.749 69.498 68.868 -0.199 0.000 1.508 298 T HN 0.114 nan 8.240 nan 0.000 0.595 299 F N -0.313 119.505 119.950 -0.220 0.000 2.556 299 F HA 0.811 5.339 4.527 0.002 0.000 0.327 299 F C 0.112 175.663 175.800 -0.414 0.000 1.059 299 F CA -1.134 56.550 58.000 -0.525 0.000 0.953 299 F CB 1.670 39.970 39.000 -1.166 0.000 1.227 299 F HN 0.361 nan 8.300 nan 0.000 0.478 300 S N 1.647 117.219 115.700 -0.213 0.000 2.512 300 S HA 0.379 4.850 4.470 0.002 0.000 0.161 300 S C -1.610 173.130 174.600 0.234 0.000 1.383 300 S CA -0.455 57.732 58.200 -0.022 0.000 1.248 300 S CB -0.739 62.449 63.200 -0.019 0.000 1.488 300 S HN 0.516 nan 8.310 nan 0.000 0.382 301 Y N 0.257 120.741 120.300 0.306 0.000 2.316 301 Y HA 0.722 5.273 4.550 0.002 0.000 0.324 301 Y C 1.402 177.394 175.900 0.154 0.000 1.267 301 Y CA -0.297 57.925 58.100 0.203 0.000 1.311 301 Y CB 0.766 39.322 38.460 0.160 0.000 1.267 301 Y HN 0.391 nan 8.280 nan 0.000 0.516 302 G N 0.653 109.625 108.800 0.287 0.000 2.472 302 G HA2 0.046 4.008 3.960 0.002 0.000 0.199 302 G HA3 0.046 4.008 3.960 0.002 0.000 0.199 302 G C 1.321 176.304 174.900 0.138 0.000 1.547 302 G CA -0.213 44.990 45.100 0.172 0.000 0.701 302 G HN 0.490 nan 8.290 nan 0.000 0.623 303 R N 0.497 121.055 120.500 0.096 0.000 2.096 303 R HA 0.065 4.406 4.340 0.002 0.000 0.235 303 R C 2.688 179.014 176.300 0.043 0.000 1.127 303 R CA 1.359 57.498 56.100 0.065 0.000 0.968 303 R CB -0.265 30.055 30.300 0.034 0.000 0.861 303 R HN 0.338 nan 8.270 nan 0.000 0.440 304 A N -0.331 122.486 122.820 -0.006 0.000 2.216 304 A HA -0.079 4.242 4.320 0.002 0.000 0.214 304 A C 1.579 179.179 177.584 0.027 0.000 1.160 304 A CA 0.986 52.967 52.037 -0.093 0.000 0.725 304 A CB 0.030 18.769 19.000 -0.435 0.000 0.784 304 A HN 0.211 nan 8.150 nan 0.000 0.472 305 L N -2.297 119.006 121.223 0.135 0.000 2.749 305 L HA 0.198 4.539 4.340 0.002 0.000 0.242 305 L C 1.884 178.887 176.870 0.223 0.000 1.103 305 L CA 0.978 55.939 54.840 0.202 0.000 0.906 305 L CB 0.230 42.470 42.059 0.301 0.000 1.228 305 L HN 0.426 nan 8.230 nan 0.000 0.517 306 Q N -1.829 118.064 119.800 0.155 0.000 2.280 306 Q HA 0.311 4.652 4.340 0.002 0.000 0.244 306 Q C 2.064 178.159 176.000 0.158 0.000 0.847 306 Q CA 0.542 56.438 55.803 0.155 0.000 0.945 306 Q CB 0.281 29.116 28.738 0.162 0.000 1.115 306 Q HN 0.302 nan 8.270 nan 0.000 0.513 307 A N 1.485 124.372 122.820 0.111 0.000 1.882 307 A HA -0.325 3.996 4.320 0.002 0.000 0.220 307 A C 2.242 179.883 177.584 0.095 0.000 1.253 307 A CA 2.473 54.560 52.037 0.084 0.000 0.664 307 A CB -1.035 17.993 19.000 0.046 0.000 0.838 307 A HN 0.280 nan 8.150 nan 0.000 0.460 308 S N -0.836 114.920 115.700 0.094 0.000 2.368 308 S HA -0.004 4.467 4.470 0.002 0.000 0.225 308 S C 2.300 176.981 174.600 0.135 0.000 1.030 308 S CA 1.332 59.590 58.200 0.097 0.000 0.999 308 S CB -0.586 62.663 63.200 0.082 0.000 0.844 308 S HN 0.873 nan 8.310 nan 0.000 0.459 309 A N 1.583 124.503 122.820 0.167 0.000 1.841 309 A HA -0.130 4.191 4.320 0.002 0.000 0.216 309 A C 2.117 179.869 177.584 0.279 0.000 1.199 309 A CA 1.809 53.970 52.037 0.207 0.000 0.621 309 A CB -1.158 17.956 19.000 0.190 0.000 0.835 309 A HN 0.439 nan 8.150 nan 0.000 0.445 310 L N -0.222 121.181 121.223 0.301 0.000 2.064 310 L HA -0.259 4.082 4.340 0.002 0.000 0.216 310 L C 2.404 179.417 176.870 0.239 0.000 1.077 310 L CA 2.663 57.670 54.840 0.278 0.000 0.766 310 L CB -0.350 41.768 42.059 0.098 0.000 0.890 310 L HN 0.440 nan 8.230 nan 0.000 0.435 311 K N -0.947 119.548 120.400 0.158 0.000 2.025 311 K HA -0.117 4.204 4.320 0.002 0.000 0.207 311 K C 1.950 178.625 176.600 0.125 0.000 1.049 311 K CA 1.301 57.650 56.287 0.103 0.000 0.933 311 K CB -0.243 32.301 32.500 0.073 0.000 0.714 311 K HN 0.478 nan 8.250 nan 0.000 0.438 312 A N 0.138 123.057 122.820 0.165 0.000 2.121 312 A HA -0.162 4.159 4.320 0.002 0.000 0.218 312 A C 1.722 179.455 177.584 0.248 0.000 1.154 312 A CA 0.960 53.098 52.037 0.168 0.000 0.679 312 A CB -0.587 18.508 19.000 0.158 0.000 0.795 312 A HN 0.620 nan 8.150 nan 0.000 0.458 313 W N -0.008 121.343 121.300 0.084 0.000 2.463 313 W HA 0.226 4.887 4.660 0.002 0.000 0.316 313 W C 1.699 178.258 176.519 0.066 0.000 1.170 313 W CA 1.755 59.167 57.345 0.110 0.000 1.355 313 W CB -0.702 28.853 29.460 0.157 0.000 1.159 313 W HN 0.657 nan 8.180 nan 0.000 0.487 314 G N -0.157 108.563 108.800 -0.133 0.000 2.186 314 G HA2 -0.136 3.825 3.960 0.002 0.000 0.266 314 G HA3 -0.136 3.825 3.960 0.002 0.000 0.266 314 G C 1.379 175.847 174.900 -0.721 0.000 0.982 314 G CA 1.501 46.392 45.100 -0.348 0.000 0.670 314 G HN 1.635 nan 8.290 nan 0.000 0.533 315 G N -1.238 106.599 108.800 -1.606 0.000 2.258 315 G HA2 -0.194 3.767 3.960 0.002 0.000 0.233 315 G HA3 -0.194 3.767 3.960 0.002 0.000 0.233 315 G C 0.439 174.894 174.900 -0.743 0.000 1.006 315 G CA 0.732 44.917 45.100 -1.526 0.000 0.620 315 G HN 1.291 nan 8.290 nan 0.000 0.511 316 K N 1.529 121.666 120.400 -0.438 0.000 2.383 316 K HA 0.349 4.670 4.320 0.002 0.000 0.286 316 K C 1.023 177.701 176.600 0.131 0.000 1.051 316 K CA -0.239 55.980 56.287 -0.113 0.000 0.974 316 K CB 1.515 33.984 32.500 -0.051 0.000 0.968 316 K HN 0.345 nan 8.250 nan 0.000 0.475 317 K N 2.088 122.534 120.400 0.077 0.000 2.147 317 K HA -0.160 4.161 4.320 0.002 0.000 0.205 317 K C 1.460 178.211 176.600 0.253 0.000 1.049 317 K CA 1.323 57.708 56.287 0.164 0.000 0.936 317 K CB 0.326 32.798 32.500 -0.046 0.000 0.722 317 K HN 0.618 nan 8.250 nan 0.000 0.446 318 E N 0.229 120.520 120.200 0.152 0.000 2.338 318 E HA -0.173 4.178 4.350 0.002 0.000 0.197 318 E C 0.733 177.432 176.600 0.166 0.000 1.007 318 E CA 0.905 57.385 56.400 0.134 0.000 0.849 318 E CB -0.220 29.527 29.700 0.079 0.000 0.774 318 E HN 0.178 nan 8.360 nan 0.000 0.506 319 N N 0.819 119.654 118.700 0.225 0.000 2.383 319 N HA 0.036 4.777 4.740 0.002 0.000 0.192 319 N C 1.552 177.238 175.510 0.293 0.000 1.141 319 N CA -0.042 53.154 53.050 0.243 0.000 0.851 319 N CB 0.060 38.701 38.487 0.256 0.000 0.976 319 N HN 0.178 nan 8.380 nan 0.000 0.465 320 L N 1.043 122.449 121.223 0.305 0.000 1.997 320 L HA -0.238 4.103 4.340 0.002 0.000 0.216 320 L C 1.968 178.910 176.870 0.121 0.000 1.074 320 L CA 1.878 56.851 54.840 0.222 0.000 0.763 320 L CB -0.137 42.050 42.059 0.213 0.000 0.890 320 L HN -0.134 nan 8.230 nan 0.000 0.434 321 K N -0.191 120.277 120.400 0.113 0.000 2.026 321 K HA -0.041 4.280 4.320 0.002 0.000 0.208 321 K C 2.120 178.772 176.600 0.087 0.000 1.048 321 K CA 1.619 57.954 56.287 0.081 0.000 0.929 321 K CB -0.891 31.652 32.500 0.073 0.000 0.713 321 K HN 0.497 nan 8.250 nan 0.000 0.439 322 A N 0.594 123.477 122.820 0.104 0.000 1.940 322 A HA -0.153 4.168 4.320 0.002 0.000 0.219 322 A C 2.313 179.968 177.584 0.117 0.000 1.176 322 A CA 2.197 54.295 52.037 0.102 0.000 0.631 322 A CB -0.943 18.121 19.000 0.107 0.000 0.814 322 A HN 0.328 nan 8.150 nan 0.000 0.446 323 A N -0.711 122.197 122.820 0.148 0.000 1.855 323 A HA -0.194 4.127 4.320 0.002 0.000 0.215 323 A C 2.111 179.766 177.584 0.118 0.000 1.191 323 A CA 1.565 53.697 52.037 0.159 0.000 0.613 323 A CB -0.650 18.469 19.000 0.198 0.000 0.829 323 A HN 0.630 nan 8.150 nan 0.000 0.442 324 Q N -1.035 118.813 119.800 0.080 0.000 2.181 324 Q HA -0.232 4.109 4.340 0.002 0.000 0.205 324 Q C 2.010 178.080 176.000 0.117 0.000 0.980 324 Q CA 1.526 57.386 55.803 0.095 0.000 0.862 324 Q CB -0.152 28.614 28.738 0.046 0.000 0.905 324 Q HN 0.701 nan 8.270 nan 0.000 0.429 325 E N 1.040 121.289 120.200 0.083 0.000 2.110 325 E HA -0.185 4.166 4.350 0.002 0.000 0.193 325 E C 1.683 178.317 176.600 0.055 0.000 0.988 325 E CA 1.110 57.544 56.400 0.056 0.000 0.804 325 E CB 0.122 29.853 29.700 0.051 0.000 0.745 325 E HN 0.252 nan 8.360 nan 0.000 0.458 326 E N -0.645 119.608 120.200 0.088 0.000 2.106 326 E HA -0.179 4.172 4.350 0.002 0.000 0.192 326 E C 1.936 178.598 176.600 0.103 0.000 0.984 326 E CA 0.899 57.351 56.400 0.087 0.000 0.806 326 E CB -0.503 29.262 29.700 0.108 0.000 0.750 326 E HN 0.419 nan 8.360 nan 0.000 0.458 327 Y N 1.924 122.228 120.300 0.006 0.000 2.133 327 Y HA -0.186 4.365 4.550 0.002 0.000 0.287 327 Y C 2.283 178.172 175.900 -0.017 0.000 1.134 327 Y CA 1.019 59.112 58.100 -0.012 0.000 1.133 327 Y CB -0.623 37.813 38.460 -0.040 0.000 0.987 327 Y HN -0.227 nan 8.280 nan 0.000 0.502 328 V N 0.881 120.624 119.914 -0.285 0.000 2.453 328 V HA -0.333 3.788 4.120 0.002 0.000 0.252 328 V C 2.395 178.350 176.094 -0.231 0.000 1.068 328 V CA 2.328 64.417 62.300 -0.351 0.000 1.070 328 V CB -0.736 31.003 31.823 -0.140 0.000 0.664 328 V HN 0.279 nan 8.190 nan 0.000 0.461 329 K N -0.225 120.102 120.400 -0.122 0.000 2.002 329 K HA -0.150 4.171 4.320 0.002 0.000 0.209 329 K C 2.356 178.894 176.600 -0.104 0.000 1.048 329 K CA 1.308 57.553 56.287 -0.071 0.000 0.930 329 K CB -0.163 32.328 32.500 -0.015 0.000 0.714 329 K HN 0.200 nan 8.250 nan 0.000 0.438 330 R N -0.075 120.354 120.500 -0.120 0.000 2.092 330 R HA 0.030 4.371 4.340 0.002 0.000 0.231 330 R C 2.175 178.323 176.300 -0.253 0.000 1.119 330 R CA 1.330 57.341 56.100 -0.148 0.000 0.970 330 R CB -1.071 29.191 30.300 -0.062 0.000 0.864 330 R HN 0.292 nan 8.270 nan 0.000 0.440 331 A N 1.074 123.702 122.820 -0.321 0.000 1.902 331 A HA -0.093 4.228 4.320 0.002 0.000 0.217 331 A C 2.351 179.806 177.584 -0.215 0.000 1.181 331 A CA 1.152 52.999 52.037 -0.316 0.000 0.623 331 A CB -0.551 18.164 19.000 -0.475 0.000 0.818 331 A HN 0.200 nan 8.150 nan 0.000 0.443 332 L N -0.885 120.231 121.223 -0.180 0.000 2.093 332 L HA -0.146 4.195 4.340 0.002 0.000 0.208 332 L C 3.074 179.884 176.870 -0.099 0.000 1.085 332 L CA 0.954 55.735 54.840 -0.098 0.000 0.755 332 L CB -0.512 41.509 42.059 -0.065 0.000 0.904 332 L HN 0.422 nan 8.230 nan 0.000 0.435 333 A N 0.128 122.854 122.820 -0.156 0.000 1.902 333 A HA -0.185 4.136 4.320 0.002 0.000 0.217 333 A C 2.030 179.340 177.584 -0.456 0.000 1.181 333 A CA 1.761 53.641 52.037 -0.261 0.000 0.623 333 A CB -0.467 18.345 19.000 -0.313 0.000 0.818 333 A HN 0.440 nan 8.150 nan 0.000 0.443 334 N N -0.509 117.911 118.700 -0.468 0.000 2.446 334 N HA -0.053 4.688 4.740 0.002 0.000 0.179 334 N C 1.811 177.167 175.510 -0.256 0.000 1.054 334 N CA 1.095 53.781 53.050 -0.608 0.000 0.905 334 N CB 0.005 37.688 38.487 -1.340 0.000 0.973 334 N HN 0.478 nan 8.380 nan 0.000 0.448 335 S N 0.729 116.385 115.700 -0.074 0.000 2.406 335 S HA 0.105 4.576 4.470 0.002 0.000 0.228 335 S C 1.942 176.591 174.600 0.081 0.000 1.020 335 S CA 0.393 58.672 58.200 0.132 0.000 0.965 335 S CB 0.042 63.290 63.200 0.081 0.000 0.798 335 S HN 0.183 nan 8.310 nan 0.000 0.488 336 L N 0.938 122.179 121.223 0.030 0.000 2.044 336 L HA 0.054 4.395 4.340 0.002 0.000 0.205 336 L C 3.022 179.939 176.870 0.079 0.000 1.075 336 L CA 1.077 55.959 54.840 0.070 0.000 0.747 336 L CB -0.807 41.327 42.059 0.124 0.000 0.903 336 L HN 0.392 nan 8.230 nan 0.000 0.435 337 A N 0.243 123.075 122.820 0.019 0.000 1.892 337 A HA -0.303 4.018 4.320 0.002 0.000 0.218 337 A C 2.305 179.943 177.584 0.090 0.000 1.188 337 A CA 1.915 53.971 52.037 0.033 0.000 0.631 337 A CB -1.348 17.587 19.000 -0.108 0.000 0.822 337 A HN 0.725 nan 8.150 nan 0.000 0.447 338 C N -1.567 117.810 119.300 0.128 0.000 2.514 338 C HA 0.253 4.714 4.460 0.002 0.000 0.289 338 C C 1.567 176.625 174.990 0.114 0.000 1.458 338 C CA 0.667 59.783 59.018 0.162 0.000 1.669 338 C CB -1.745 26.130 27.740 0.225 0.000 1.613 338 C HN 0.625 nan 8.230 nan 0.000 0.594 339 Q N -0.469 119.389 119.800 0.097 0.000 2.126 339 Q HA 0.252 4.593 4.340 0.002 0.000 0.233 339 Q C 1.430 177.474 176.000 0.075 0.000 0.788 339 Q CA 0.505 56.354 55.803 0.077 0.000 0.968 339 Q CB 0.985 29.763 28.738 0.067 0.000 1.163 339 Q HN 0.730 nan 8.270 nan 0.000 0.471 340 G N 2.268 111.120 108.800 0.086 0.000 2.176 340 G HA2 -0.291 3.671 3.960 0.002 0.000 0.252 340 G HA3 -0.291 3.671 3.960 0.002 0.000 0.252 340 G C 0.325 175.272 174.900 0.079 0.000 1.024 340 G CA 0.625 45.774 45.100 0.082 0.000 0.755 340 G HN 0.285 nan 8.290 nan 0.000 0.507 341 K N -0.771 119.686 120.400 0.095 0.000 2.478 341 K HA 0.221 4.542 4.320 0.002 0.000 0.205 341 K C 0.457 177.136 176.600 0.131 0.000 1.033 341 K CA -0.857 55.481 56.287 0.085 0.000 1.091 341 K CB 0.988 33.528 32.500 0.067 0.000 0.844 341 K HN 0.290 nan 8.250 nan 0.000 0.507 342 Y N 2.319 122.615 120.300 -0.007 0.000 2.683 342 Y HA -0.072 4.479 4.550 0.002 0.000 0.340 342 Y C -0.027 175.858 175.900 -0.025 0.000 1.245 342 Y CA 0.415 58.502 58.100 -0.021 0.000 1.485 342 Y CB 0.672 39.113 38.460 -0.032 0.000 1.328 342 Y HN -0.030 nan 8.280 nan 0.000 0.603 343 T N 7.199 121.385 114.554 -0.614 0.000 3.365 343 T HA 0.239 4.590 4.350 0.002 0.000 0.290 343 T C -2.301 172.043 174.700 -0.594 0.000 0.941 343 T CA -0.986 60.776 62.100 -0.563 0.000 1.522 343 T CB 0.287 69.021 68.868 -0.224 0.000 0.865 343 T HN 0.429 nan 8.240 nan 0.000 0.572 344 P HA 0.000 nan 4.420 nan 0.000 0.216 344 P CA 0.000 62.839 63.100 -0.436 0.000 0.800 344 P CB 0.000 31.488 31.700 -0.354 0.000 0.726