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 2pmi_1_A DATA FIRST_RESID 19 DATA SEQUENCE ATVYKGLNKT TGVYVALKEV KLDSEEGTPS TAIREISLMK ELKHENIVRL DATA SEQUENCE YDVIHTENKL TLVFEFMDND LKKYMDSRTV GNTPRGLELN LVKYFQWQLL DATA SEQUENCE QGLAFCHENK ILHRDLKPQN LLINKRGQLK LGDFGLARAF GIPVNTFSSE DATA SEQUENCE VVTLWYRAPD VLMGSRTYST SIDIWSCGCI LAEMITGKPL FPGTNDEEQL DATA SEQUENCE KLIFDIMGTP NESLWPSVTK LPKYNPNIQQ RPPRDLRQVL QPHTKEPLDG DATA SEQUENCE NLMDFLHGLL QLNPDMRLSA KQALHHPWFA EYYH 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.617 177.584 0.054 0.000 1.274 19 A CA 0.000 52.073 52.037 0.060 0.000 0.836 19 A CB 0.000 19.036 19.000 0.060 0.000 0.831 20 T N 1.377 115.982 114.554 0.085 0.000 2.797 20 T HA 0.658 5.009 4.350 0.001 0.000 0.279 20 T C -0.677 174.091 174.700 0.112 0.000 0.991 20 T CA -0.223 61.921 62.100 0.073 0.000 0.979 20 T CB 1.029 69.976 68.868 0.132 0.000 0.943 20 T HN 1.829 nan 8.240 nan 0.000 0.444 21 V N 5.657 125.565 119.914 -0.010 0.000 2.881 21 V HA 0.837 4.958 4.120 0.001 0.000 0.316 21 V C -1.766 174.246 176.094 -0.138 0.000 1.070 21 V CA -0.528 61.808 62.300 0.060 0.000 0.976 21 V CB 1.701 33.556 31.823 0.054 0.000 1.038 21 V HN 0.989 nan 8.190 nan 0.000 0.446 22 Y N 2.520 122.895 120.300 0.125 0.000 2.615 22 Y HA 0.502 5.053 4.550 0.001 0.000 0.341 22 Y C -0.135 175.872 175.900 0.178 0.000 1.089 22 Y CA -0.859 57.318 58.100 0.128 0.000 1.049 22 Y CB 1.842 40.359 38.460 0.095 0.000 1.296 22 Y HN 0.553 nan 8.280 nan 0.000 0.470 23 K N 0.910 121.511 120.400 0.334 0.000 2.172 23 K HA 0.739 5.060 4.320 0.001 0.000 0.276 23 K C -0.361 176.357 176.600 0.196 0.000 1.013 23 K CA -0.218 56.238 56.287 0.281 0.000 0.913 23 K CB 0.828 33.451 32.500 0.204 0.000 1.055 23 K HN 0.918 nan 8.250 nan 0.000 0.461 24 G N 2.212 111.102 108.800 0.150 0.000 2.687 24 G HA2 0.614 4.575 3.960 0.001 0.000 0.291 24 G HA3 0.614 4.575 3.960 0.001 0.000 0.291 24 G C -1.876 172.999 174.900 -0.042 0.000 1.420 24 G CA -0.929 44.206 45.100 0.058 0.000 0.796 24 G HN 0.594 nan 8.290 nan 0.000 0.485 25 L N -1.960 119.169 121.223 -0.157 0.000 2.513 25 L HA 0.624 4.965 4.340 0.001 0.000 0.261 25 L C -0.508 176.239 176.870 -0.205 0.000 0.945 25 L CA -1.204 53.454 54.840 -0.304 0.000 0.848 25 L CB 1.514 43.066 42.059 -0.846 0.000 1.334 25 L HN 0.492 nan 8.230 nan 0.000 0.407 26 N N 2.023 120.629 118.700 -0.158 0.000 2.237 26 N HA -0.035 4.705 4.740 0.001 0.000 0.245 26 N C 0.389 175.819 175.510 -0.134 0.000 1.239 26 N CA 0.324 53.298 53.050 -0.127 0.000 0.842 26 N CB 0.855 39.262 38.487 -0.133 0.000 1.089 26 N HN 0.740 nan 8.380 nan 0.000 0.454 27 K N 1.985 122.325 120.400 -0.100 0.000 2.141 27 K HA 0.045 4.365 4.320 0.001 0.000 0.202 27 K C 1.731 178.286 176.600 -0.076 0.000 1.045 27 K CA 0.932 57.166 56.287 -0.088 0.000 0.971 27 K CB -0.683 31.776 32.500 -0.068 0.000 0.795 27 K HN 0.578 nan 8.250 nan 0.000 0.459 28 T N 1.426 115.939 114.554 -0.069 0.000 2.684 28 T HA -0.063 4.287 4.350 0.001 0.000 0.267 28 T C 0.832 175.494 174.700 -0.064 0.000 1.036 28 T CA 1.308 63.372 62.100 -0.060 0.000 1.148 28 T CB -0.042 68.791 68.868 -0.058 0.000 0.863 28 T HN 0.214 nan 8.240 nan 0.000 0.436 29 T N -0.024 114.482 114.554 -0.080 0.000 2.888 29 T HA 0.526 4.877 4.350 0.001 0.000 0.284 29 T C 1.367 176.011 174.700 -0.094 0.000 1.017 29 T CA -0.426 61.628 62.100 -0.077 0.000 1.022 29 T CB 1.786 70.603 68.868 -0.086 0.000 1.013 29 T HN 0.172 nan 8.240 nan 0.000 0.465 30 G N 0.796 109.552 108.800 -0.073 0.000 2.650 30 G HA2 0.027 3.988 3.960 0.001 0.000 0.214 30 G HA3 0.027 3.988 3.960 0.001 0.000 0.214 30 G C 0.726 175.558 174.900 -0.113 0.000 1.136 30 G CA -0.031 45.007 45.100 -0.103 0.000 0.789 30 G HN 0.663 nan 8.290 nan 0.000 0.536 31 V N 1.585 121.479 119.914 -0.033 0.000 2.555 31 V HA 0.056 4.176 4.120 0.001 0.000 0.299 31 V C -0.099 176.018 176.094 0.038 0.000 1.012 31 V CA -0.681 61.653 62.300 0.056 0.000 1.180 31 V CB -0.596 31.234 31.823 0.012 0.000 0.887 31 V HN 0.304 nan 8.190 nan 0.000 0.476 32 Y N 5.477 125.791 120.300 0.023 0.000 2.357 32 Y HA 0.509 5.060 4.550 0.001 0.000 0.340 32 Y C 0.722 176.714 175.900 0.154 0.000 1.260 32 Y CA 0.671 58.767 58.100 -0.007 0.000 1.425 32 Y CB 1.159 39.504 38.460 -0.191 0.000 1.326 32 Y HN 0.717 nan 8.280 nan 0.000 0.580 33 V N -1.686 118.420 119.914 0.321 0.000 3.080 33 V HA 0.997 5.118 4.120 0.001 0.000 0.311 33 V C -1.289 175.109 176.094 0.508 0.000 1.389 33 V CA -1.358 61.216 62.300 0.458 0.000 1.049 33 V CB 1.487 33.557 31.823 0.411 0.000 1.078 33 V HN 0.888 nan 8.190 nan 0.000 0.468 34 A N 0.994 124.102 122.820 0.480 0.000 2.330 34 A HA 0.877 5.197 4.320 0.001 0.000 0.313 34 A C -0.940 176.867 177.584 0.371 0.000 1.124 34 A CA -0.587 51.722 52.037 0.453 0.000 0.774 34 A CB 1.094 20.309 19.000 0.359 0.000 1.198 34 A HN 0.999 nan 8.150 nan 0.000 0.465 35 L N 2.983 124.403 121.223 0.328 0.000 2.313 35 L HA 0.377 4.718 4.340 0.001 0.000 0.273 35 L C 0.312 177.360 176.870 0.297 0.000 1.028 35 L CA -0.393 54.620 54.840 0.287 0.000 0.871 35 L CB 1.107 43.309 42.059 0.237 0.000 1.242 35 L HN 0.783 nan 8.230 nan 0.000 0.434 36 K N 3.798 124.388 120.400 0.316 0.000 2.312 36 K HA 0.266 4.587 4.320 0.001 0.000 0.287 36 K C -0.506 176.229 176.600 0.226 0.000 1.062 36 K CA -0.299 56.153 56.287 0.274 0.000 0.934 36 K CB 0.778 33.498 32.500 0.366 0.000 1.027 36 K HN 0.478 nan 8.250 nan 0.000 0.478 37 E N 3.345 123.666 120.200 0.201 0.000 2.113 37 E HA 0.214 4.565 4.350 0.001 0.000 0.273 37 E C -1.201 175.475 176.600 0.127 0.000 0.924 37 E CA -0.856 55.641 56.400 0.161 0.000 0.764 37 E CB 2.094 31.900 29.700 0.178 0.000 1.104 37 E HN 0.245 nan 8.360 nan 0.000 0.406 38 V N 5.668 125.645 119.914 0.106 0.000 2.304 38 V HA 0.094 4.215 4.120 0.001 0.000 0.278 38 V C 0.117 176.253 176.094 0.070 0.000 1.018 38 V CA -0.996 61.355 62.300 0.086 0.000 0.814 38 V CB 0.763 32.638 31.823 0.087 0.000 1.021 38 V HN 0.550 nan 8.190 nan 0.000 0.440 39 K N 5.775 126.212 120.400 0.061 0.000 2.380 39 K HA 0.368 4.688 4.320 0.001 0.000 0.267 39 K C -0.603 176.023 176.600 0.044 0.000 0.990 39 K CA -0.056 56.260 56.287 0.049 0.000 0.946 39 K CB 1.294 33.820 32.500 0.044 0.000 0.937 39 K HN 0.455 nan 8.250 nan 0.000 0.491 40 L N 0.157 121.404 121.223 0.039 0.000 2.331 40 L HA 0.295 4.636 4.340 0.001 0.000 0.268 40 L C -0.473 176.414 176.870 0.028 0.000 1.015 40 L CA -0.971 53.890 54.840 0.036 0.000 0.807 40 L CB 0.806 42.889 42.059 0.041 0.000 1.293 40 L HN 0.808 nan 8.230 nan 0.000 0.451 41 D N 0.727 121.143 120.400 0.025 0.000 4.874 41 D HA -0.130 4.511 4.640 0.001 0.000 0.228 41 D C -0.928 175.383 176.300 0.018 0.000 1.423 41 D CA 0.855 54.868 54.000 0.020 0.000 1.130 41 D CB -0.244 40.567 40.800 0.019 0.000 0.564 41 D HN 0.714 nan 8.370 nan 0.000 0.272 42 S N 2.115 117.824 115.700 0.016 0.000 2.627 42 S HA 0.287 4.758 4.470 0.001 0.000 0.268 42 S C 0.493 175.099 174.600 0.011 0.000 1.130 42 S CA 0.071 58.280 58.200 0.014 0.000 0.819 42 S CB 0.900 64.110 63.200 0.016 0.000 1.100 42 S HN 0.311 nan 8.310 nan 0.000 0.465 43 E N 0.670 120.875 120.200 0.009 0.000 2.396 43 E HA -0.166 4.185 4.350 0.001 0.000 0.200 43 E C 0.909 177.512 176.600 0.006 0.000 1.023 43 E CA 1.482 57.886 56.400 0.006 0.000 0.857 43 E CB -0.065 29.637 29.700 0.004 0.000 0.775 43 E HN 0.669 nan 8.360 nan 0.000 0.525 44 E N -0.698 119.507 120.200 0.008 0.000 2.562 44 E HA 0.238 4.589 4.350 0.001 0.000 0.214 44 E C 1.261 177.869 176.600 0.012 0.000 0.979 44 E CA 0.171 56.577 56.400 0.009 0.000 1.002 44 E CB 0.567 30.273 29.700 0.009 0.000 1.048 44 E HN 0.101 nan 8.360 nan 0.000 0.488 45 G N 1.932 110.740 108.800 0.013 0.000 2.672 45 G HA2 -0.390 3.571 3.960 0.001 0.000 0.332 45 G HA3 -0.390 3.571 3.960 0.001 0.000 0.332 45 G C 0.316 175.229 174.900 0.021 0.000 1.213 45 G CA 0.938 46.047 45.100 0.016 0.000 0.980 45 G HN 0.338 nan 8.290 nan 0.000 0.548 46 T N 4.575 119.142 114.554 0.021 0.000 2.723 46 T HA 0.517 4.868 4.350 0.001 0.000 0.297 46 T C -2.162 172.553 174.700 0.026 0.000 0.925 46 T CA -0.327 61.788 62.100 0.026 0.000 1.030 46 T CB 1.387 70.269 68.868 0.023 0.000 0.905 46 T HN 0.381 nan 8.240 nan 0.000 0.502 47 P HA -0.026 nan 4.420 nan 0.000 0.255 47 P C 0.905 178.225 177.300 0.034 0.000 1.161 47 P CA 0.251 63.371 63.100 0.033 0.000 0.768 47 P CB 0.436 32.161 31.700 0.041 0.000 0.746 48 S N 2.681 118.399 115.700 0.029 0.000 2.402 48 S HA -0.192 4.278 4.470 0.001 0.000 0.233 48 S C 1.858 176.482 174.600 0.041 0.000 1.030 48 S CA 2.210 60.428 58.200 0.030 0.000 1.003 48 S CB -0.657 62.558 63.200 0.025 0.000 0.813 48 S HN 0.474 nan 8.310 nan 0.000 0.477 49 T N 1.573 116.153 114.554 0.044 0.000 2.720 49 T HA -0.016 4.334 4.350 0.001 0.000 0.268 49 T C 2.008 176.750 174.700 0.070 0.000 1.037 49 T CA 1.419 63.552 62.100 0.055 0.000 1.144 49 T CB -0.679 68.220 68.868 0.050 0.000 0.864 49 T HN 0.582 nan 8.240 nan 0.000 0.444 50 A N 1.122 123.983 122.820 0.067 0.000 1.877 50 A HA -0.011 4.310 4.320 0.001 0.000 0.216 50 A C 2.261 179.882 177.584 0.062 0.000 1.186 50 A CA 1.230 53.313 52.037 0.077 0.000 0.620 50 A CB -0.768 18.273 19.000 0.068 0.000 0.822 50 A HN 0.531 nan 8.150 nan 0.000 0.443 51 I N -1.006 119.592 120.570 0.046 0.000 2.151 51 I HA -0.309 3.862 4.170 0.001 0.000 0.243 51 I C 2.791 178.933 176.117 0.041 0.000 1.080 51 I CA 2.017 63.337 61.300 0.034 0.000 1.339 51 I CB -0.407 37.608 38.000 0.026 0.000 1.039 51 I HN 0.386 nan 8.210 nan 0.000 0.409 52 R N 0.773 121.304 120.500 0.052 0.000 2.075 52 R HA -0.208 4.132 4.340 0.001 0.000 0.232 52 R C 2.248 178.595 176.300 0.078 0.000 1.126 52 R CA 1.726 57.863 56.100 0.062 0.000 0.963 52 R CB -0.092 30.249 30.300 0.068 0.000 0.858 52 R HN 0.367 nan 8.270 nan 0.000 0.435 53 E N 0.394 120.653 120.200 0.098 0.000 2.001 53 E HA -0.189 4.161 4.350 0.001 0.000 0.193 53 E C 2.008 178.664 176.600 0.093 0.000 0.994 53 E CA 1.602 58.084 56.400 0.138 0.000 0.815 53 E CB -0.139 29.677 29.700 0.192 0.000 0.770 53 E HN 0.297 nan 8.360 nan 0.000 0.453 54 I N 0.808 121.419 120.570 0.068 0.000 2.143 54 I HA -0.374 3.797 4.170 0.001 0.000 0.245 54 I C 2.738 178.854 176.117 -0.003 0.000 1.068 54 I CA 1.469 62.775 61.300 0.010 0.000 1.326 54 I CB -0.540 37.460 38.000 -0.000 0.000 1.028 54 I HN 0.223 nan 8.210 nan 0.000 0.412 55 S N 0.971 116.678 115.700 0.011 0.000 2.359 55 S HA -0.205 4.265 4.470 0.001 0.000 0.222 55 S C 2.015 176.613 174.600 -0.005 0.000 1.038 55 S CA 1.725 59.928 58.200 0.005 0.000 1.051 55 S CB -0.379 62.831 63.200 0.017 0.000 0.944 55 S HN 0.356 nan 8.310 nan 0.000 0.433 56 L N 0.838 122.061 121.223 -0.000 0.000 2.109 56 L HA -0.023 4.318 4.340 0.001 0.000 0.207 56 L C 2.793 179.603 176.870 -0.100 0.000 1.086 56 L CA 0.755 55.577 54.840 -0.031 0.000 0.760 56 L CB -0.423 41.637 42.059 0.002 0.000 0.910 56 L HN 0.357 nan 8.230 nan 0.000 0.437 57 M N -0.079 119.456 119.600 -0.109 0.000 2.149 57 M HA -0.232 4.249 4.480 0.001 0.000 0.261 57 M C 2.125 178.377 176.300 -0.080 0.000 1.064 57 M CA 1.735 56.950 55.300 -0.141 0.000 1.102 57 M CB -0.917 31.639 32.600 -0.074 0.000 1.369 57 M HN 0.197 nan 8.290 nan 0.000 0.408 58 K N -0.313 120.058 120.400 -0.048 0.000 2.280 58 K HA -0.177 4.144 4.320 0.001 0.000 0.202 58 K C 1.748 178.345 176.600 -0.004 0.000 1.047 58 K CA 0.960 57.234 56.287 -0.022 0.000 0.942 58 K CB -0.058 32.432 32.500 -0.016 0.000 0.739 58 K HN 0.220 nan 8.250 nan 0.000 0.457 59 E N 0.403 120.592 120.200 -0.019 0.000 2.385 59 E HA 0.063 4.414 4.350 0.001 0.000 0.194 59 E C -0.090 176.526 176.600 0.027 0.000 1.013 59 E CA 0.279 56.676 56.400 -0.005 0.000 0.866 59 E CB 0.393 30.075 29.700 -0.030 0.000 0.832 59 E HN 0.094 nan 8.360 nan 0.000 0.500 60 L N 1.693 122.924 121.223 0.013 0.000 2.603 60 L HA 0.349 4.690 4.340 0.001 0.000 0.242 60 L C -0.723 176.259 176.870 0.187 0.000 1.169 60 L CA -0.560 54.356 54.840 0.127 0.000 1.029 60 L CB 0.546 42.546 42.059 -0.099 0.000 1.361 60 L HN -0.227 nan 8.230 nan 0.000 0.439 61 K N 2.011 122.565 120.400 0.256 0.000 2.250 61 K HA 0.404 4.725 4.320 0.001 0.000 0.280 61 K C -0.599 175.996 176.600 -0.008 0.000 1.098 61 K CA -0.155 56.197 56.287 0.108 0.000 0.916 61 K CB 0.223 32.768 32.500 0.074 0.000 1.209 61 K HN 0.249 nan 8.250 nan 0.000 0.461 62 H N 0.854 119.813 119.070 -0.185 0.000 3.017 62 H HA 0.089 4.646 4.556 0.001 0.000 0.346 62 H C -0.066 175.151 175.328 -0.185 0.000 1.286 62 H CA -0.391 55.422 56.048 -0.390 0.000 1.120 62 H CB 1.696 31.073 29.762 -0.641 0.000 1.860 62 H HN 0.669 nan 8.280 nan 0.000 0.542 63 E N 0.909 120.779 120.200 -0.551 0.000 2.347 63 E HA -0.063 4.288 4.350 0.001 0.000 0.196 63 E C -0.324 176.286 176.600 0.015 0.000 1.008 63 E CA 0.723 56.989 56.400 -0.225 0.000 0.852 63 E CB 0.073 29.597 29.700 -0.294 0.000 0.783 63 E HN 0.359 nan 8.360 nan 0.000 0.505 64 N N 1.042 119.925 118.700 0.304 0.000 2.806 64 N HA 0.349 5.090 4.740 0.001 0.000 0.315 64 N C -1.375 174.239 175.510 0.174 0.000 1.738 64 N CA -0.119 53.046 53.050 0.192 0.000 0.993 64 N CB 0.907 39.481 38.487 0.145 0.000 1.324 64 N HN 0.071 nan 8.380 nan 0.000 0.493 65 I N 0.507 121.172 120.570 0.159 0.000 2.606 65 I HA 0.065 4.236 4.170 0.001 0.000 0.275 65 I C -0.392 175.786 176.117 0.101 0.000 1.220 65 I CA -0.821 60.576 61.300 0.161 0.000 1.098 65 I CB 1.537 39.630 38.000 0.155 0.000 1.321 65 I HN -0.152 nan 8.210 nan 0.000 0.468 66 V N 5.403 125.379 119.914 0.104 0.000 2.889 66 V HA -0.180 3.941 4.120 0.001 0.000 0.293 66 V C 1.038 177.166 176.094 0.058 0.000 1.273 66 V CA 0.844 63.186 62.300 0.070 0.000 1.365 66 V CB -0.542 31.328 31.823 0.079 0.000 0.837 66 V HN 0.656 nan 8.190 nan 0.000 0.492 67 R N 3.857 124.341 120.500 -0.026 0.000 2.390 67 R HA 0.443 4.784 4.340 0.001 0.000 0.291 67 R C -0.411 175.770 176.300 -0.198 0.000 1.070 67 R CA -0.910 55.131 56.100 -0.098 0.000 1.014 67 R CB 0.797 31.024 30.300 -0.121 0.000 1.007 67 R HN 0.515 nan 8.270 nan 0.000 0.466 68 L N 4.421 125.549 121.223 -0.158 0.000 2.270 68 L HA 0.160 4.501 4.340 0.001 0.000 0.286 68 L C 0.013 176.787 176.870 -0.159 0.000 1.059 68 L CA -0.083 54.574 54.840 -0.305 0.000 0.839 68 L CB 0.264 42.134 42.059 -0.314 0.000 1.221 68 L HN 0.577 nan 8.230 nan 0.000 0.431 69 Y N 2.129 122.368 120.300 -0.102 0.000 2.128 69 Y HA -0.030 4.521 4.550 0.001 0.000 0.284 69 Y C 1.117 176.977 175.900 -0.067 0.000 1.154 69 Y CA 0.883 58.951 58.100 -0.053 0.000 1.149 69 Y CB -0.137 38.313 38.460 -0.017 0.000 0.976 69 Y HN 0.727 nan 8.280 nan 0.000 0.505 70 D N -3.337 117.104 120.400 0.069 0.000 2.764 70 D HA 0.399 5.040 4.640 0.001 0.000 0.293 70 D C -1.938 174.346 176.300 -0.028 0.000 1.287 70 D CA -0.412 53.599 54.000 0.018 0.000 0.768 70 D CB 1.141 41.968 40.800 0.045 0.000 1.288 70 D HN -0.304 nan 8.370 nan 0.000 0.426 71 V N 1.656 121.569 119.914 -0.002 0.000 2.555 71 V HA 0.552 4.672 4.120 0.001 0.000 0.302 71 V C -0.168 175.978 176.094 0.086 0.000 1.038 71 V CA -0.586 61.723 62.300 0.015 0.000 0.887 71 V CB 1.713 33.539 31.823 0.005 0.000 0.991 71 V HN 0.473 nan 8.190 nan 0.000 0.434 72 I N 5.697 126.319 120.570 0.086 0.000 2.503 72 I HA 0.307 4.478 4.170 0.001 0.000 0.277 72 I C 0.183 176.351 176.117 0.084 0.000 1.078 72 I CA -0.604 60.746 61.300 0.083 0.000 1.184 72 I CB 0.364 38.375 38.000 0.019 0.000 1.353 72 I HN 0.769 nan 8.210 nan 0.000 0.490 73 H N 3.205 122.275 119.070 0.001 0.000 2.671 73 H HA 0.492 5.049 4.556 0.001 0.000 0.372 73 H C -0.235 175.095 175.328 0.003 0.000 1.227 73 H CA -0.464 55.586 56.048 0.004 0.000 1.426 73 H CB 1.675 31.438 29.762 0.003 0.000 1.480 73 H HN 0.410 nan 8.280 nan 0.000 0.611 74 T N 0.573 115.095 114.554 -0.054 0.000 4.013 74 T HA 0.147 4.497 4.350 0.001 0.000 0.431 74 T C -0.382 174.302 174.700 -0.026 0.000 1.108 74 T CA 0.208 62.243 62.100 -0.109 0.000 1.053 74 T CB -0.079 68.712 68.868 -0.128 0.000 1.295 74 T HN 0.976 nan 8.240 nan 0.000 0.437 75 E N 2.823 123.014 120.200 -0.014 0.000 3.304 75 E HA -0.246 4.104 4.350 0.001 0.000 0.365 75 E C -0.288 176.323 176.600 0.018 0.000 1.512 75 E CA 1.525 57.926 56.400 0.002 0.000 1.642 75 E CB -0.828 28.868 29.700 -0.008 0.000 1.738 75 E HN 0.738 nan 8.360 nan 0.000 0.483 76 N N 2.288 120.998 118.700 0.016 0.000 2.558 76 N HA 0.180 4.921 4.740 0.001 0.000 0.281 76 N C -1.024 174.502 175.510 0.028 0.000 1.219 76 N CA 0.344 53.408 53.050 0.024 0.000 0.942 76 N CB 0.416 38.915 38.487 0.020 0.000 1.241 76 N HN 0.161 nan 8.380 nan 0.000 0.511 77 K N 0.757 121.174 120.400 0.029 0.000 2.553 77 K HA 0.367 4.687 4.320 0.001 0.000 0.250 77 K C -1.403 175.225 176.600 0.046 0.000 0.953 77 K CA -0.644 55.663 56.287 0.034 0.000 0.800 77 K CB 2.578 35.090 32.500 0.020 0.000 1.243 77 K HN -0.076 nan 8.250 nan 0.000 0.435 78 L N 2.285 123.544 121.223 0.061 0.000 2.341 78 L HA 0.522 4.863 4.340 0.001 0.000 0.278 78 L C -0.762 176.152 176.870 0.075 0.000 1.005 78 L CA 0.030 54.914 54.840 0.074 0.000 0.818 78 L CB 1.960 44.065 42.059 0.076 0.000 1.259 78 L HN 0.765 nan 8.230 nan 0.000 0.418 79 T N 3.592 118.188 114.554 0.070 0.000 2.841 79 T HA 0.617 4.968 4.350 0.001 0.000 0.285 79 T C -0.615 174.116 174.700 0.051 0.000 0.991 79 T CA -0.753 61.395 62.100 0.079 0.000 0.966 79 T CB 0.775 69.688 68.868 0.075 0.000 0.962 79 T HN 0.470 nan 8.240 nan 0.000 0.438 80 L N 3.234 124.486 121.223 0.048 0.000 2.275 80 L HA 0.615 4.956 4.340 0.001 0.000 0.288 80 L C -0.382 176.404 176.870 -0.141 0.000 1.046 80 L CA -1.385 53.385 54.840 -0.118 0.000 0.805 80 L CB 1.523 43.464 42.059 -0.196 0.000 1.193 80 L HN 0.479 nan 8.230 nan 0.000 0.426 81 V N 3.487 123.287 119.914 -0.189 0.000 2.288 81 V HA 0.305 4.425 4.120 0.001 0.000 0.266 81 V C -0.008 176.002 176.094 -0.140 0.000 1.048 81 V CA -0.252 62.036 62.300 -0.020 0.000 0.842 81 V CB -0.086 31.806 31.823 0.114 0.000 1.064 81 V HN 0.403 nan 8.190 nan 0.000 0.472 82 F N 2.278 122.248 119.950 0.034 0.000 2.377 82 F HA 0.371 4.899 4.527 0.001 0.000 0.328 82 F C 1.102 176.792 175.800 -0.182 0.000 1.094 82 F CA -0.867 57.061 58.000 -0.119 0.000 1.093 82 F CB 0.834 39.804 39.000 -0.049 0.000 1.214 82 F HN 0.590 nan 8.300 nan 0.000 0.518 83 E N 2.309 122.357 120.200 -0.253 0.000 2.351 83 E HA 0.006 4.357 4.350 0.001 0.000 0.266 83 E C -0.837 175.860 176.600 0.162 0.000 1.031 83 E CA -0.427 55.879 56.400 -0.157 0.000 0.911 83 E CB 0.305 29.869 29.700 -0.227 0.000 0.986 83 E HN 0.533 nan 8.360 nan 0.000 0.446 84 F N 5.265 125.316 119.950 0.168 0.000 2.578 84 F HA 0.089 4.617 4.527 0.001 0.000 0.381 84 F C -0.303 175.554 175.800 0.094 0.000 1.069 84 F CA 0.048 58.136 58.000 0.146 0.000 1.231 84 F CB 0.454 39.573 39.000 0.198 0.000 1.086 84 F HN 0.462 nan 8.300 nan 0.000 0.564 85 M N 5.721 125.016 119.600 -0.508 0.000 2.508 85 M HA 0.181 4.662 4.480 0.001 0.000 0.327 85 M C 0.645 176.573 176.300 -0.620 0.000 1.160 85 M CA -0.613 54.478 55.300 -0.349 0.000 0.980 85 M CB 1.603 34.068 32.600 -0.224 0.000 1.693 85 M HN 0.627 nan 8.290 nan 0.000 0.452 86 D N 1.576 121.826 120.400 -0.251 0.000 2.036 86 D HA -0.057 4.584 4.640 0.001 0.000 0.236 86 D C 0.556 176.758 176.300 -0.164 0.000 0.976 86 D CA 1.335 55.247 54.000 -0.146 0.000 0.918 86 D CB 0.113 40.933 40.800 0.033 0.000 1.094 86 D HN 0.768 nan 8.370 nan 0.000 0.459 87 N N -0.114 118.546 118.700 -0.066 0.000 3.084 87 N HA 0.297 5.037 4.740 0.001 0.000 0.336 87 N C -1.242 174.220 175.510 -0.080 0.000 1.391 87 N CA -0.627 52.391 53.050 -0.055 0.000 0.712 87 N CB 0.992 39.489 38.487 0.018 0.000 1.248 87 N HN 0.124 nan 8.380 nan 0.000 0.545 88 D N -2.197 118.170 120.400 -0.054 0.000 2.615 88 D HA 0.149 4.789 4.640 0.001 0.000 0.267 88 D C 0.493 176.727 176.300 -0.109 0.000 1.236 88 D CA -0.827 53.102 54.000 -0.119 0.000 0.839 88 D CB 1.344 42.064 40.800 -0.132 0.000 1.380 88 D HN 0.358 nan 8.370 nan 0.000 0.433 89 L N -0.052 121.030 121.223 -0.236 0.000 2.051 89 L HA -0.249 4.092 4.340 0.001 0.000 0.214 89 L C 2.183 179.020 176.870 -0.056 0.000 1.076 89 L CA 1.852 56.539 54.840 -0.255 0.000 0.758 89 L CB -0.204 41.673 42.059 -0.303 0.000 0.890 89 L HN 0.629 nan 8.230 nan 0.000 0.433 90 K N 0.179 120.547 120.400 -0.053 0.000 1.967 90 K HA -0.268 4.052 4.320 0.001 0.000 0.212 90 K C 2.237 178.863 176.600 0.043 0.000 1.044 90 K CA 1.754 58.043 56.287 0.003 0.000 0.942 90 K CB -0.177 32.309 32.500 -0.023 0.000 0.726 90 K HN 0.060 nan 8.250 nan 0.000 0.440 91 K N -0.325 120.089 120.400 0.023 0.000 2.059 91 K HA -0.268 4.053 4.320 0.001 0.000 0.212 91 K C 2.208 178.853 176.600 0.074 0.000 1.050 91 K CA 2.079 58.386 56.287 0.032 0.000 0.927 91 K CB -0.435 32.070 32.500 0.009 0.000 0.714 91 K HN 0.277 nan 8.250 nan 0.000 0.447 92 Y N 0.787 121.064 120.300 -0.038 0.000 2.102 92 Y HA -0.324 4.227 4.550 0.001 0.000 0.280 92 Y C 2.052 177.966 175.900 0.024 0.000 1.178 92 Y CA 2.306 60.400 58.100 -0.009 0.000 1.146 92 Y CB -0.072 38.364 38.460 -0.040 0.000 0.968 92 Y HN 0.094 nan 8.280 nan 0.000 0.504 93 M N -0.480 119.267 119.600 0.245 0.000 2.156 93 M HA -0.171 4.310 4.480 0.001 0.000 0.264 93 M C 1.532 177.867 176.300 0.058 0.000 1.067 93 M CA 1.964 57.362 55.300 0.163 0.000 1.131 93 M CB -0.343 32.360 32.600 0.173 0.000 1.368 93 M HN 0.206 nan 8.290 nan 0.000 0.416 94 D N 0.470 120.899 120.400 0.049 0.000 2.104 94 D HA -0.141 4.500 4.640 0.001 0.000 0.194 94 D C 2.004 178.302 176.300 -0.003 0.000 0.994 94 D CA 1.831 55.847 54.000 0.028 0.000 0.830 94 D CB -0.230 40.587 40.800 0.028 0.000 0.959 94 D HN 0.214 nan 8.370 nan 0.000 0.452 95 S N 0.293 115.974 115.700 -0.032 0.000 2.368 95 S HA -0.307 4.163 4.470 0.001 0.000 0.226 95 S C 1.837 176.394 174.600 -0.071 0.000 1.044 95 S CA 1.438 59.599 58.200 -0.065 0.000 1.062 95 S CB -0.432 62.694 63.200 -0.123 0.000 0.931 95 S HN 0.263 nan 8.310 nan 0.000 0.440 96 R N 0.725 121.166 120.500 -0.098 0.000 2.103 96 R HA -0.134 4.207 4.340 0.001 0.000 0.234 96 R C 1.087 177.377 176.300 -0.018 0.000 1.132 96 R CA 1.934 57.993 56.100 -0.068 0.000 0.925 96 R CB -0.506 29.768 30.300 -0.044 0.000 0.842 96 R HN 0.376 nan 8.270 nan 0.000 0.430 97 T N 0.399 114.957 114.554 0.006 0.000 3.532 97 T HA 0.183 4.534 4.350 0.001 0.000 0.241 97 T C 0.484 175.198 174.700 0.023 0.000 1.238 97 T CA -0.170 61.942 62.100 0.019 0.000 1.405 97 T CB 0.719 69.610 68.868 0.038 0.000 0.971 97 T HN 0.207 nan 8.240 nan 0.000 0.640 98 V N 1.724 121.646 119.914 0.013 0.000 2.488 98 V HA 0.267 4.388 4.120 0.001 0.000 0.246 98 V C 2.031 178.135 176.094 0.018 0.000 1.046 98 V CA 2.372 64.682 62.300 0.018 0.000 1.053 98 V CB -0.354 31.476 31.823 0.011 0.000 0.679 98 V HN 0.654 nan 8.190 nan 0.000 0.458 99 G N 0.429 109.237 108.800 0.013 0.000 2.744 99 G HA2 -0.039 3.921 3.960 0.001 0.000 0.211 99 G HA3 -0.039 3.921 3.960 0.001 0.000 0.211 99 G C 0.796 175.705 174.900 0.014 0.000 1.146 99 G CA 0.373 45.481 45.100 0.012 0.000 0.787 99 G HN 0.641 nan 8.290 nan 0.000 0.534 100 N N 1.995 120.705 118.700 0.017 0.000 2.376 100 N HA 0.102 4.843 4.740 0.001 0.000 0.249 100 N C 0.734 176.262 175.510 0.031 0.000 1.140 100 N CA 0.779 53.840 53.050 0.019 0.000 0.870 100 N CB -0.182 38.315 38.487 0.016 0.000 1.124 100 N HN 0.412 nan 8.380 nan 0.000 0.505 101 T N -2.050 112.524 114.554 0.035 0.000 0.541 101 T HA -0.181 4.169 4.350 0.001 0.000 0.774 101 T C -2.853 171.890 174.700 0.072 0.000 0.992 101 T CA -0.649 61.480 62.100 0.049 0.000 4.077 101 T CB -2.038 66.860 68.868 0.050 0.000 2.303 101 T HN 0.108 nan 8.240 nan 0.000 0.398 102 P HA 0.339 nan 4.420 nan 0.000 0.261 102 P C -0.026 177.399 177.300 0.208 0.000 1.173 102 P CA 0.433 63.604 63.100 0.118 0.000 0.760 102 P CB 0.167 31.903 31.700 0.061 0.000 0.783 103 R N 2.430 123.015 120.500 0.143 0.000 2.508 103 R HA 0.457 4.797 4.340 0.001 0.000 0.283 103 R C 0.320 176.692 176.300 0.120 0.000 1.120 103 R CA -0.713 55.472 56.100 0.142 0.000 0.958 103 R CB 1.993 32.348 30.300 0.092 0.000 1.215 103 R HN 0.520 nan 8.270 nan 0.000 0.427 104 G N 2.423 111.300 108.800 0.128 0.000 2.611 104 G HA2 0.422 4.383 3.960 0.001 0.000 0.273 104 G HA3 0.422 4.383 3.960 0.001 0.000 0.273 104 G C -0.166 174.813 174.900 0.132 0.000 1.305 104 G CA -0.566 44.603 45.100 0.115 0.000 1.010 104 G HN 0.281 nan 8.290 nan 0.000 0.509 105 L N -0.671 120.644 121.223 0.154 0.000 2.332 105 L HA 0.389 4.729 4.340 0.001 0.000 0.269 105 L C 0.647 177.602 176.870 0.142 0.000 1.016 105 L CA -0.978 53.971 54.840 0.181 0.000 0.809 105 L CB 1.425 43.640 42.059 0.261 0.000 1.280 105 L HN 0.409 nan 8.230 nan 0.000 0.447 106 E N 0.853 121.130 120.200 0.128 0.000 2.480 106 E HA -0.049 4.302 4.350 0.001 0.000 0.258 106 E C 0.603 177.264 176.600 0.102 0.000 0.984 106 E CA -0.072 56.384 56.400 0.093 0.000 0.930 106 E CB 1.006 30.749 29.700 0.071 0.000 0.936 106 E HN 0.413 nan 8.360 nan 0.000 0.466 107 L N 5.241 126.526 121.223 0.103 0.000 2.129 107 L HA -0.262 4.079 4.340 0.001 0.000 0.212 107 L C 1.970 178.915 176.870 0.125 0.000 1.087 107 L CA 1.397 56.320 54.840 0.139 0.000 0.757 107 L CB -0.600 41.544 42.059 0.142 0.000 0.896 107 L HN 0.530 nan 8.230 nan 0.000 0.434 108 N N -0.776 117.963 118.700 0.064 0.000 2.166 108 N HA -0.163 4.578 4.740 0.001 0.000 0.186 108 N C 1.790 177.312 175.510 0.020 0.000 1.019 108 N CA 1.028 54.091 53.050 0.022 0.000 0.856 108 N CB -0.222 38.250 38.487 -0.025 0.000 0.993 108 N HN 0.213 nan 8.380 nan 0.000 0.426 109 L N 0.664 121.891 121.223 0.008 0.000 2.217 109 L HA 0.021 4.361 4.340 0.001 0.000 0.211 109 L C 1.884 178.746 176.870 -0.014 0.000 1.107 109 L CA 1.006 55.796 54.840 -0.083 0.000 0.783 109 L CB -0.322 41.703 42.059 -0.057 0.000 0.919 109 L HN -0.128 nan 8.230 nan 0.000 0.442 110 V N -0.218 119.786 119.914 0.150 0.000 2.453 110 V HA -0.228 3.893 4.120 0.001 0.000 0.247 110 V C 2.552 178.865 176.094 0.366 0.000 1.048 110 V CA 1.845 64.312 62.300 0.279 0.000 1.049 110 V CB -0.645 31.350 31.823 0.287 0.000 0.672 110 V HN 0.515 nan 8.190 nan 0.000 0.457 111 K N -0.948 119.614 120.400 0.269 0.000 2.155 111 K HA -0.184 4.137 4.320 0.001 0.000 0.203 111 K C 2.241 179.033 176.600 0.319 0.000 1.052 111 K CA 1.172 57.518 56.287 0.100 0.000 0.948 111 K CB -0.196 32.080 32.500 -0.373 0.000 0.728 111 K HN 0.435 nan 8.250 nan 0.000 0.448 112 Y N 0.786 121.147 120.300 0.101 0.000 2.109 112 Y HA -0.169 4.382 4.550 0.001 0.000 0.285 112 Y C 1.667 177.702 175.900 0.226 0.000 1.131 112 Y CA 1.313 59.476 58.100 0.105 0.000 1.121 112 Y CB -0.586 37.779 38.460 -0.158 0.000 0.987 112 Y HN -0.026 nan 8.280 nan 0.000 0.495 113 F N 0.476 120.481 119.950 0.092 0.000 2.134 113 F HA -0.210 4.318 4.527 0.001 0.000 0.299 113 F C 2.642 178.468 175.800 0.043 0.000 1.097 113 F CA 1.739 59.702 58.000 -0.063 0.000 1.264 113 F CB -1.343 37.624 39.000 -0.055 0.000 1.001 113 F HN 0.130 nan 8.300 nan 0.000 0.479 114 Q N -0.241 119.801 119.800 0.402 0.000 2.170 114 Q HA -0.211 4.129 4.340 0.001 0.000 0.203 114 Q C 2.229 178.432 176.000 0.338 0.000 0.976 114 Q CA 1.746 57.793 55.803 0.408 0.000 0.858 114 Q CB -0.690 28.434 28.738 0.643 0.000 0.907 114 Q HN 0.601 nan 8.270 nan 0.000 0.433 115 W N 0.659 122.001 121.300 0.070 0.000 2.358 115 W HA -0.211 4.450 4.660 0.001 0.000 0.303 115 W C 1.295 177.729 176.519 -0.142 0.000 1.208 115 W CA 1.763 58.964 57.345 -0.240 0.000 1.274 115 W CB -0.091 29.254 29.460 -0.190 0.000 1.138 115 W HN 0.309 nan 8.180 nan 0.000 0.515 116 Q N 0.453 120.256 119.800 0.005 0.000 2.079 116 Q HA -0.226 4.115 4.340 0.001 0.000 0.200 116 Q C 2.332 178.249 176.000 -0.139 0.000 0.974 116 Q CA 1.742 57.480 55.803 -0.109 0.000 0.840 116 Q CB -0.714 27.979 28.738 -0.075 0.000 0.898 116 Q HN 0.302 nan 8.270 nan 0.000 0.430 117 L N 0.582 121.758 121.223 -0.079 0.000 2.083 117 L HA -0.158 4.182 4.340 0.001 0.000 0.209 117 L C 1.886 178.676 176.870 -0.133 0.000 1.083 117 L CA 1.568 56.352 54.840 -0.093 0.000 0.752 117 L CB -0.171 41.856 42.059 -0.052 0.000 0.899 117 L HN 0.159 nan 8.230 nan 0.000 0.433 118 L N -1.141 119.995 121.223 -0.146 0.000 2.240 118 L HA -0.093 4.248 4.340 0.001 0.000 0.211 118 L C 2.542 179.236 176.870 -0.293 0.000 1.106 118 L CA 0.581 55.315 54.840 -0.176 0.000 0.793 118 L CB -0.416 41.592 42.059 -0.086 0.000 0.927 118 L HN 0.354 nan 8.230 nan 0.000 0.446 119 Q N 0.520 120.078 119.800 -0.405 0.000 2.016 119 Q HA -0.107 4.234 4.340 0.001 0.000 0.200 119 Q C 2.173 177.967 176.000 -0.343 0.000 0.978 119 Q CA 2.032 57.588 55.803 -0.411 0.000 0.833 119 Q CB -0.576 27.883 28.738 -0.465 0.000 0.895 119 Q HN 0.380 nan 8.270 nan 0.000 0.427 120 G N 0.158 108.780 108.800 -0.297 0.000 2.402 120 G HA2 -0.223 3.738 3.960 0.001 0.000 0.216 120 G HA3 -0.223 3.738 3.960 0.001 0.000 0.216 120 G C 1.324 176.102 174.900 -0.203 0.000 1.162 120 G CA 0.847 45.729 45.100 -0.363 0.000 0.777 120 G HN 0.367 nan 8.290 nan 0.000 0.539 121 L N 1.300 122.411 121.223 -0.188 0.000 2.056 121 L HA 0.209 4.549 4.340 0.001 0.000 0.207 121 L C 3.099 179.772 176.870 -0.329 0.000 1.078 121 L CA 1.935 56.631 54.840 -0.240 0.000 0.749 121 L CB -0.648 41.229 42.059 -0.304 0.000 0.901 121 L HN 0.231 nan 8.230 nan 0.000 0.433 122 A N -0.949 121.717 122.820 -0.257 0.000 1.948 122 A HA -0.300 4.020 4.320 0.001 0.000 0.220 122 A C 2.248 179.801 177.584 -0.052 0.000 1.177 122 A CA 2.063 54.002 52.037 -0.162 0.000 0.636 122 A CB -1.151 17.773 19.000 -0.127 0.000 0.815 122 A HN 0.521 nan 8.150 nan 0.000 0.449 123 F N 0.442 120.240 119.950 -0.253 0.000 2.113 123 F HA -0.197 4.331 4.527 0.001 0.000 0.297 123 F C 2.568 178.328 175.800 -0.068 0.000 1.103 123 F CA 1.192 59.079 58.000 -0.187 0.000 1.248 123 F CB -0.914 37.845 39.000 -0.403 0.000 0.999 123 F HN 0.328 nan 8.300 nan 0.000 0.475 124 C N 0.148 119.403 119.300 -0.074 0.000 2.393 124 C HA -0.263 4.198 4.460 0.001 0.000 0.276 124 C C 2.750 177.764 174.990 0.040 0.000 1.215 124 C CA 1.678 60.681 59.018 -0.025 0.000 1.743 124 C CB -1.830 26.018 27.740 0.180 0.000 2.044 124 C HN 0.538 nan 8.230 nan 0.000 0.464 125 H N -0.308 118.719 119.070 -0.071 0.000 2.421 125 H HA -0.171 4.386 4.556 0.001 0.000 0.298 125 H C 2.231 177.512 175.328 -0.077 0.000 1.087 125 H CA 1.391 57.401 56.048 -0.062 0.000 1.330 125 H CB -0.055 29.686 29.762 -0.035 0.000 1.388 125 H HN 0.452 nan 8.280 nan 0.000 0.526 126 E N 1.069 121.275 120.200 0.010 0.000 2.153 126 E HA -0.112 4.239 4.350 0.001 0.000 0.194 126 E C 1.339 177.877 176.600 -0.103 0.000 0.988 126 E CA 0.778 57.154 56.400 -0.040 0.000 0.811 126 E CB 0.032 29.703 29.700 -0.048 0.000 0.746 126 E HN 0.344 nan 8.360 nan 0.000 0.466 127 N N 0.941 119.520 118.700 -0.202 0.000 2.370 127 N HA 0.005 4.746 4.740 0.001 0.000 0.198 127 N C -0.617 174.851 175.510 -0.070 0.000 1.156 127 N CA 0.250 53.190 53.050 -0.184 0.000 0.839 127 N CB 0.311 38.608 38.487 -0.317 0.000 0.989 127 N HN 0.122 nan 8.380 nan 0.000 0.468 128 K N 0.566 120.948 120.400 -0.029 0.000 3.244 128 K HA -0.159 4.162 4.320 0.001 0.000 0.270 128 K C -0.791 175.837 176.600 0.048 0.000 1.016 128 K CA 0.609 56.905 56.287 0.015 0.000 0.754 128 K CB -1.506 31.016 32.500 0.036 0.000 1.326 128 K HN 0.306 nan 8.250 nan 0.000 0.465 129 I N 1.440 122.032 120.570 0.036 0.000 2.534 129 I HA 0.280 4.451 4.170 0.001 0.000 0.288 129 I C -0.524 175.635 176.117 0.070 0.000 1.077 129 I CA -1.191 60.157 61.300 0.079 0.000 1.051 129 I CB 1.568 39.626 38.000 0.096 0.000 1.234 129 I HN -0.085 nan 8.210 nan 0.000 0.425 130 L N 5.385 126.580 121.223 -0.046 0.000 2.317 130 L HA 0.350 4.691 4.340 0.001 0.000 0.281 130 L C 1.190 178.080 176.870 0.033 0.000 1.024 130 L CA -0.235 54.545 54.840 -0.099 0.000 0.810 130 L CB 0.775 42.547 42.059 -0.479 0.000 1.240 130 L HN 0.525 nan 8.230 nan 0.000 0.427 131 H N 3.117 122.189 119.070 0.003 0.000 2.333 131 H HA 0.007 4.564 4.556 0.001 0.000 0.302 131 H C 0.778 176.039 175.328 -0.111 0.000 1.075 131 H CA 1.721 57.686 56.048 -0.139 0.000 1.348 131 H CB 0.515 30.125 29.762 -0.254 0.000 1.393 131 H HN 0.603 nan 8.280 nan 0.000 0.509 132 R N -0.767 119.812 120.500 0.131 0.000 3.884 132 R HA -0.203 4.137 4.340 0.001 0.000 0.464 132 R C -0.486 175.879 176.300 0.107 0.000 0.963 132 R CA 1.353 57.503 56.100 0.084 0.000 1.408 132 R CB -1.423 28.927 30.300 0.083 0.000 2.054 132 R HN 0.343 nan 8.270 nan 0.000 0.522 133 D N 0.165 120.718 120.400 0.254 0.000 3.060 133 D HA 0.256 4.897 4.640 0.001 0.000 0.326 133 D C -0.783 175.455 176.300 -0.104 0.000 1.253 133 D CA -0.196 53.865 54.000 0.102 0.000 0.737 133 D CB 0.378 41.232 40.800 0.090 0.000 1.260 133 D HN 0.080 nan 8.370 nan 0.000 0.542 134 L N 1.902 122.975 121.223 -0.251 0.000 2.380 134 L HA 0.437 4.778 4.340 0.001 0.000 0.273 134 L C 0.340 176.959 176.870 -0.418 0.000 1.138 134 L CA 0.168 54.734 54.840 -0.457 0.000 0.832 134 L CB 0.662 42.488 42.059 -0.388 0.000 1.124 134 L HN 0.176 nan 8.230 nan 0.000 0.454 135 K N 1.682 121.763 120.400 -0.532 0.000 2.625 135 K HA 0.348 4.669 4.320 0.001 0.000 0.284 135 K C -2.820 173.467 176.600 -0.522 0.000 0.984 135 K CA -1.499 54.314 56.287 -0.790 0.000 0.865 135 K CB 1.051 33.153 32.500 -0.662 0.000 1.468 135 K HN -0.061 nan 8.250 nan 0.000 0.407 136 P HA -0.363 nan 4.420 nan 0.000 0.219 136 P C 1.079 178.246 177.300 -0.220 0.000 1.158 136 P CA 2.277 65.218 63.100 -0.265 0.000 0.895 136 P CB 0.036 31.657 31.700 -0.132 0.000 0.792 137 Q N -1.709 117.973 119.800 -0.195 0.000 2.230 137 Q HA -0.083 4.258 4.340 0.001 0.000 0.202 137 Q C 1.034 176.924 176.000 -0.183 0.000 0.963 137 Q CA 1.230 56.937 55.803 -0.160 0.000 0.866 137 Q CB -0.927 27.734 28.738 -0.128 0.000 0.931 137 Q HN 0.195 nan 8.270 nan 0.000 0.452 138 N N 0.451 119.018 118.700 -0.223 0.000 2.362 138 N HA 0.211 4.952 4.740 0.001 0.000 0.211 138 N C -1.088 174.281 175.510 -0.235 0.000 1.170 138 N CA 0.284 53.201 53.050 -0.220 0.000 0.828 138 N CB 0.396 38.727 38.487 -0.260 0.000 1.034 138 N HN 0.231 nan 8.380 nan 0.000 0.475 139 L N 1.102 122.187 121.223 -0.231 0.000 2.462 139 L HA 0.348 4.689 4.340 0.001 0.000 0.255 139 L C -0.922 175.813 176.870 -0.224 0.000 1.076 139 L CA -0.831 53.870 54.840 -0.233 0.000 0.920 139 L CB 0.738 42.630 42.059 -0.278 0.000 1.214 139 L HN -0.127 nan 8.230 nan 0.000 0.472 140 L N 3.077 124.193 121.223 -0.178 0.000 2.467 140 L HA 0.335 4.676 4.340 0.001 0.000 0.270 140 L C 0.151 176.920 176.870 -0.169 0.000 1.205 140 L CA 0.735 55.474 54.840 -0.169 0.000 0.828 140 L CB 0.492 42.461 42.059 -0.150 0.000 1.101 140 L HN 0.298 nan 8.230 nan 0.000 0.479 141 I N 1.436 121.917 120.570 -0.149 0.000 2.769 141 I HA 0.421 4.591 4.170 0.001 0.000 0.298 141 I C -0.743 175.352 176.117 -0.037 0.000 1.128 141 I CA -0.972 60.263 61.300 -0.109 0.000 1.031 141 I CB 2.215 40.125 38.000 -0.151 0.000 1.235 141 I HN 0.685 nan 8.210 nan 0.000 0.423 142 N N 3.169 121.881 118.700 0.020 0.000 2.471 142 N HA 0.296 5.037 4.740 0.001 0.000 0.288 142 N C 0.218 175.787 175.510 0.099 0.000 1.220 142 N CA -1.092 51.991 53.050 0.055 0.000 0.893 142 N CB 1.083 39.611 38.487 0.070 0.000 1.256 142 N HN 0.558 nan 8.380 nan 0.000 0.534 143 K N -0.495 119.968 120.400 0.106 0.000 2.286 143 K HA -0.097 4.224 4.320 0.001 0.000 0.203 143 K C 0.544 177.215 176.600 0.119 0.000 1.045 143 K CA 1.196 57.551 56.287 0.113 0.000 0.935 143 K CB 0.043 32.597 32.500 0.091 0.000 0.737 143 K HN 0.356 nan 8.250 nan 0.000 0.460 144 R N -0.768 119.799 120.500 0.112 0.000 2.323 144 R HA 0.084 4.425 4.340 0.001 0.000 0.198 144 R C 1.117 177.506 176.300 0.148 0.000 0.988 144 R CA 0.765 56.932 56.100 0.111 0.000 1.041 144 R CB -0.064 30.292 30.300 0.094 0.000 0.926 144 R HN 0.479 nan 8.270 nan 0.000 0.476 145 G N -0.015 108.893 108.800 0.180 0.000 2.162 145 G HA2 -0.342 3.619 3.960 0.001 0.000 0.260 145 G HA3 -0.342 3.619 3.960 0.001 0.000 0.260 145 G C -0.148 174.906 174.900 0.256 0.000 0.976 145 G CA -0.019 45.236 45.100 0.258 0.000 0.655 145 G HN 0.410 nan 8.290 nan 0.000 0.533 146 Q N -0.398 119.493 119.800 0.151 0.000 2.304 146 Q HA 0.606 4.946 4.340 0.001 0.000 0.260 146 Q C 0.233 176.248 176.000 0.025 0.000 0.965 146 Q CA -0.234 55.619 55.803 0.083 0.000 0.898 146 Q CB 1.805 30.582 28.738 0.065 0.000 1.196 146 Q HN 0.462 nan 8.270 nan 0.000 0.402 147 L N 2.946 124.159 121.223 -0.017 0.000 2.307 147 L HA 0.455 4.795 4.340 0.001 0.000 0.282 147 L C -1.017 175.814 176.870 -0.064 0.000 1.051 147 L CA -0.286 54.494 54.840 -0.100 0.000 0.804 147 L CB 0.698 42.673 42.059 -0.139 0.000 1.197 147 L HN 0.526 nan 8.230 nan 0.000 0.431 148 K N 5.464 125.821 120.400 -0.073 0.000 2.501 148 K HA 0.437 4.758 4.320 0.001 0.000 0.252 148 K C -1.353 175.238 176.600 -0.016 0.000 0.934 148 K CA -0.773 55.504 56.287 -0.016 0.000 0.797 148 K CB 2.339 34.846 32.500 0.011 0.000 1.270 148 K HN 0.514 nan 8.250 nan 0.000 0.431 149 L N 1.846 123.099 121.223 0.049 0.000 2.456 149 L HA 0.264 4.605 4.340 0.001 0.000 0.272 149 L C 0.851 177.845 176.870 0.207 0.000 1.189 149 L CA 0.226 55.111 54.840 0.075 0.000 0.846 149 L CB 0.404 42.575 42.059 0.186 0.000 1.111 149 L HN 0.842 nan 8.230 nan 0.000 0.475 150 G N 0.427 109.277 108.800 0.082 0.000 3.105 150 G HA2 0.363 4.324 3.960 0.001 0.000 0.277 150 G HA3 0.363 4.324 3.960 0.001 0.000 0.277 150 G C -1.010 173.947 174.900 0.094 0.000 1.375 150 G CA -0.563 44.607 45.100 0.117 0.000 0.962 150 G HN 0.629 nan 8.290 nan 0.000 0.541 151 D N -1.630 118.787 120.400 0.028 0.000 3.284 151 D HA -0.192 4.449 4.640 0.001 0.000 0.205 151 D C -0.174 176.074 176.300 -0.086 0.000 1.175 151 D CA 0.427 54.420 54.000 -0.011 0.000 0.970 151 D CB -0.704 40.061 40.800 -0.058 0.000 0.803 151 D HN 0.230 nan 8.370 nan 0.000 0.386 152 F N 1.392 121.283 119.950 -0.099 0.000 2.713 152 F HA 0.357 4.884 4.527 0.001 0.000 0.294 152 F C 2.171 177.905 175.800 -0.110 0.000 1.152 152 F CA 0.156 58.035 58.000 -0.202 0.000 1.385 152 F CB 0.387 39.322 39.000 -0.109 0.000 0.981 152 F HN 0.421 nan 8.300 nan 0.000 0.514 153 G N -0.031 108.791 108.800 0.038 0.000 2.432 153 G HA2 -0.176 3.785 3.960 0.001 0.000 0.219 153 G HA3 -0.176 3.785 3.960 0.001 0.000 0.219 153 G C 1.475 176.389 174.900 0.024 0.000 1.135 153 G CA 0.624 45.751 45.100 0.046 0.000 0.767 153 G HN 0.412 nan 8.290 nan 0.000 0.550 154 L N 0.331 121.539 121.223 -0.025 0.000 2.640 154 L HA 0.406 4.747 4.340 0.001 0.000 0.230 154 L C 1.905 178.780 176.870 0.008 0.000 1.123 154 L CA -0.363 54.480 54.840 0.006 0.000 0.900 154 L CB 0.092 42.158 42.059 0.012 0.000 1.146 154 L HN 0.240 nan 8.230 nan 0.000 0.484 155 A N 1.030 123.817 122.820 -0.055 0.000 2.307 155 A HA 0.407 4.728 4.320 0.001 0.000 0.271 155 A C 0.408 178.062 177.584 0.116 0.000 1.188 155 A CA 0.291 52.320 52.037 -0.013 0.000 0.810 155 A CB 0.366 19.379 19.000 0.022 0.000 1.123 155 A HN 0.360 nan 8.150 nan 0.000 0.509 156 R N -2.423 118.182 120.500 0.175 0.000 2.728 156 R HA 0.458 4.798 4.340 0.001 0.000 0.259 156 R C -1.563 174.909 176.300 0.287 0.000 1.057 156 R CA -0.073 56.166 56.100 0.232 0.000 0.908 156 R CB 0.845 31.329 30.300 0.306 0.000 1.259 156 R HN 1.258 nan 8.270 nan 0.000 0.472 157 A N 3.772 126.718 122.820 0.208 0.000 2.415 157 A HA 0.347 4.667 4.320 0.001 0.000 0.309 157 A C 0.014 177.734 177.584 0.226 0.000 1.356 157 A CA -0.398 51.749 52.037 0.184 0.000 0.998 157 A CB -0.552 18.499 19.000 0.086 0.000 1.145 157 A HN 0.680 nan 8.150 nan 0.000 0.545 158 F N 1.822 121.759 119.950 -0.020 0.000 2.771 158 F HA 0.026 4.554 4.527 0.001 0.000 0.299 158 F C 2.161 177.936 175.800 -0.042 0.000 1.177 158 F CA 0.643 58.617 58.000 -0.043 0.000 1.450 158 F CB 0.442 39.406 39.000 -0.060 0.000 1.114 158 F HN 0.706 nan 8.300 nan 0.000 0.587 159 G N 0.043 108.908 108.800 0.108 0.000 2.534 159 G HA2 -0.053 3.907 3.960 0.001 0.000 0.217 159 G HA3 -0.053 3.907 3.960 0.001 0.000 0.217 159 G C 0.775 175.675 174.900 -0.001 0.000 1.128 159 G CA 0.156 45.282 45.100 0.043 0.000 0.784 159 G HN 0.096 nan 8.290 nan 0.000 0.542 160 I N 2.282 122.838 120.570 -0.024 0.000 2.337 160 I HA 0.219 4.390 4.170 0.001 0.000 0.285 160 I C -1.943 174.096 176.117 -0.131 0.000 1.041 160 I CA -3.243 58.021 61.300 -0.059 0.000 1.199 160 I CB 1.112 39.085 38.000 -0.045 0.000 1.370 160 I HN -0.074 nan 8.210 nan 0.000 0.470 161 P HA -0.019 nan 4.420 nan 0.000 0.271 161 P C 0.268 177.466 177.300 -0.171 0.000 1.601 161 P CA 0.237 63.241 63.100 -0.160 0.000 0.856 161 P CB -0.341 31.297 31.700 -0.102 0.000 1.820 162 V N -1.981 117.811 119.914 -0.203 0.000 3.336 162 V HA 0.361 4.482 4.120 0.001 0.000 0.304 162 V C 0.496 176.461 176.094 -0.215 0.000 1.073 162 V CA -0.942 61.262 62.300 -0.160 0.000 1.074 162 V CB 0.447 32.201 31.823 -0.117 0.000 1.161 162 V HN 0.019 nan 8.190 nan 0.000 0.460 163 N N 2.006 120.618 118.700 -0.147 0.000 2.442 163 N HA 0.148 4.889 4.740 0.001 0.000 0.265 163 N C 0.069 175.395 175.510 -0.306 0.000 1.138 163 N CA 0.379 53.293 53.050 -0.227 0.000 0.956 163 N CB 1.164 39.574 38.487 -0.128 0.000 1.067 163 N HN 1.046 nan 8.380 nan 0.000 0.474 164 T N 1.347 115.620 114.554 -0.469 0.000 2.904 164 T HA 0.489 4.840 4.350 0.001 0.000 0.290 164 T C -0.700 173.655 174.700 -0.576 0.000 1.018 164 T CA -0.030 61.820 62.100 -0.416 0.000 1.075 164 T CB 0.095 68.684 68.868 -0.465 0.000 0.986 164 T HN 0.267 nan 8.240 nan 0.000 0.523 165 F N 1.990 121.941 119.950 0.002 0.000 2.787 165 F HA 0.355 4.883 4.527 0.002 0.000 0.340 165 F C 0.560 176.434 175.800 0.123 0.000 1.232 165 F CA -0.843 57.190 58.000 0.055 0.000 1.051 165 F CB 1.669 40.684 39.000 0.026 0.000 1.330 165 F HN 0.619 nan 8.300 nan 0.000 0.522 166 S N 1.370 117.271 115.700 0.334 0.000 2.572 166 S HA 0.452 4.922 4.470 0.001 0.000 0.267 166 S C 0.197 174.917 174.600 0.199 0.000 1.361 166 S CA -0.271 58.095 58.200 0.277 0.000 1.009 166 S CB 0.762 64.085 63.200 0.206 0.000 0.888 166 S HN 0.683 nan 8.310 nan 0.000 0.553 167 S N -0.064 115.717 115.700 0.136 0.000 2.667 167 S HA 0.485 4.956 4.470 0.001 0.000 0.292 167 S C -1.238 173.394 174.600 0.053 0.000 1.126 167 S CA -1.191 57.064 58.200 0.091 0.000 0.881 167 S CB 0.934 64.185 63.200 0.084 0.000 1.132 167 S HN 0.638 nan 8.310 nan 0.000 0.492 168 E N 0.906 121.126 120.200 0.034 0.000 2.290 168 E HA 0.431 4.782 4.350 0.001 0.000 0.277 168 E C -0.054 176.549 176.600 0.005 0.000 1.035 168 E CA -0.640 55.769 56.400 0.015 0.000 0.873 168 E CB 0.928 30.632 29.700 0.007 0.000 1.029 168 E HN 0.568 nan 8.360 nan 0.000 0.419 169 V N 0.213 120.124 119.914 -0.006 0.000 2.994 169 V HA 0.275 4.396 4.120 0.001 0.000 0.318 169 V C 0.984 177.052 176.094 -0.043 0.000 1.085 169 V CA -0.706 61.582 62.300 -0.019 0.000 0.998 169 V CB 1.432 33.247 31.823 -0.013 0.000 1.063 169 V HN 0.576 nan 8.190 nan 0.000 0.447 170 V N -0.478 119.397 119.914 -0.066 0.000 2.871 170 V HA 0.187 4.308 4.120 0.001 0.000 0.256 170 V C 0.853 176.855 176.094 -0.152 0.000 1.082 170 V CA 1.712 63.956 62.300 -0.094 0.000 1.105 170 V CB -0.836 30.927 31.823 -0.101 0.000 0.713 170 V HN 1.246 nan 8.190 nan 0.000 0.473 171 T N -2.002 112.443 114.554 -0.182 0.000 2.906 171 T HA 0.695 5.046 4.350 0.001 0.000 0.295 171 T C -0.204 174.401 174.700 -0.159 0.000 1.061 171 T CA -0.570 61.339 62.100 -0.318 0.000 1.000 171 T CB 1.947 70.426 68.868 -0.647 0.000 1.103 171 T HN 0.100 nan 8.240 nan 0.000 0.486 172 L N 0.114 121.269 121.223 -0.113 0.000 2.959 172 L HA 0.305 4.645 4.340 0.001 0.000 0.259 172 L C 1.054 178.004 176.870 0.134 0.000 1.185 172 L CA -0.595 54.261 54.840 0.026 0.000 0.998 172 L CB -0.035 42.042 42.059 0.030 0.000 1.337 172 L HN 0.663 nan 8.230 nan 0.000 0.555 173 W N -0.220 120.981 121.300 -0.165 0.000 2.468 173 W HA -0.106 4.555 4.660 0.001 0.000 0.262 173 W C 1.315 177.469 176.519 -0.608 0.000 1.241 173 W CA 0.484 57.579 57.345 -0.418 0.000 1.232 173 W CB -0.749 28.294 29.460 -0.696 0.000 1.124 173 W HN 0.255 nan 8.180 nan 0.000 0.597 174 Y N -1.339 119.158 120.300 0.328 0.000 2.500 174 Y HA 0.308 4.859 4.550 0.001 0.000 0.246 174 Y C 1.253 177.330 175.900 0.294 0.000 1.146 174 Y CA -0.943 57.341 58.100 0.306 0.000 1.230 174 Y CB -0.273 38.282 38.460 0.159 0.000 1.214 174 Y HN -0.451 nan 8.280 nan 0.000 0.526 175 R N 1.959 122.576 120.500 0.195 0.000 2.389 175 R HA 0.444 4.785 4.340 0.001 0.000 0.295 175 R C 0.283 176.393 176.300 -0.317 0.000 1.075 175 R CA -0.101 55.989 56.100 -0.016 0.000 1.005 175 R CB 0.785 31.042 30.300 -0.071 0.000 0.987 175 R HN 0.257 nan 8.270 nan 0.000 0.452 176 A N 6.517 129.021 122.820 -0.528 0.000 2.483 176 A HA 0.140 4.461 4.320 0.001 0.000 0.238 176 A C -1.137 175.935 177.584 -0.853 0.000 1.070 176 A CA -0.979 50.406 52.037 -1.086 0.000 0.770 176 A CB 0.060 18.687 19.000 -0.622 0.000 1.008 176 A HN 0.517 nan 8.150 nan 0.000 0.497 177 P HA -0.232 nan 4.420 nan 0.000 0.214 177 P C 0.852 178.008 177.300 -0.241 0.000 1.163 177 P CA 1.761 64.497 63.100 -0.607 0.000 0.883 177 P CB -0.165 31.184 31.700 -0.586 0.000 0.788 178 D N 0.296 120.639 120.400 -0.095 0.000 2.149 178 D HA -0.121 4.519 4.640 0.001 0.000 0.198 178 D C 1.965 178.275 176.300 0.016 0.000 0.990 178 D CA 1.146 55.227 54.000 0.135 0.000 0.839 178 D CB -1.237 39.724 40.800 0.268 0.000 0.948 178 D HN 0.068 nan 8.370 nan 0.000 0.460 179 V N 1.107 120.946 119.914 -0.125 0.000 2.343 179 V HA -0.202 3.919 4.120 0.001 0.000 0.247 179 V C 2.806 178.848 176.094 -0.087 0.000 1.051 179 V CA 1.149 63.366 62.300 -0.139 0.000 1.036 179 V CB -0.550 31.066 31.823 -0.345 0.000 0.654 179 V HN 0.193 nan 8.190 nan 0.000 0.451 180 L N -0.984 120.157 121.223 -0.137 0.000 2.362 180 L HA -0.053 4.287 4.340 0.001 0.000 0.219 180 L C 1.954 178.798 176.870 -0.043 0.000 1.134 180 L CA 1.104 55.881 54.840 -0.105 0.000 0.807 180 L CB -0.306 41.647 42.059 -0.176 0.000 0.927 180 L HN 0.324 nan 8.230 nan 0.000 0.447 181 M N -0.472 119.123 119.600 -0.009 0.000 2.631 181 M HA 0.194 4.675 4.480 0.001 0.000 0.241 181 M C 1.187 177.521 176.300 0.057 0.000 1.255 181 M CA 0.383 55.710 55.300 0.044 0.000 0.983 181 M CB 0.227 32.883 32.600 0.092 0.000 1.580 181 M HN 0.354 nan 8.290 nan 0.000 0.464 182 G N 0.343 109.174 108.800 0.051 0.000 2.179 182 G HA2 -0.248 3.713 3.960 0.001 0.000 0.260 182 G HA3 -0.248 3.713 3.960 0.001 0.000 0.260 182 G C 0.304 175.256 174.900 0.087 0.000 0.977 182 G CA 0.456 45.597 45.100 0.068 0.000 0.641 182 G HN 0.513 nan 8.290 nan 0.000 0.533 183 S N -0.162 115.604 115.700 0.109 0.000 2.552 183 S HA 0.434 4.905 4.470 0.001 0.000 0.289 183 S C 1.290 176.017 174.600 0.210 0.000 1.304 183 S CA 0.649 58.942 58.200 0.155 0.000 1.063 183 S CB 0.305 63.633 63.200 0.213 0.000 0.848 183 S HN 0.471 nan 8.310 nan 0.000 0.499 184 R N 1.844 122.392 120.500 0.080 0.000 2.642 184 R HA 0.130 4.470 4.340 0.001 0.000 0.435 184 R C 0.344 176.512 176.300 -0.219 0.000 1.046 184 R CA 0.323 56.377 56.100 -0.077 0.000 1.103 184 R CB 0.483 30.664 30.300 -0.198 0.000 1.425 184 R HN 0.773 nan 8.270 nan 0.000 0.586 185 T N -3.037 111.449 114.554 -0.114 0.000 3.275 185 T HA 0.136 4.486 4.350 0.001 0.000 0.298 185 T C 0.264 174.936 174.700 -0.045 0.000 0.988 185 T CA -0.606 61.419 62.100 -0.125 0.000 0.936 185 T CB -0.394 68.444 68.868 -0.049 0.000 1.159 185 T HN 0.190 nan 8.240 nan 0.000 0.519 186 Y N 0.348 120.692 120.300 0.073 0.000 2.330 186 Y HA 0.768 5.319 4.550 0.001 0.000 0.341 186 Y C 0.847 176.805 175.900 0.097 0.000 1.278 186 Y CA -0.912 57.223 58.100 0.058 0.000 1.453 186 Y CB 0.342 38.815 38.460 0.022 0.000 1.342 186 Y HN 0.116 nan 8.280 nan 0.000 0.590 187 S N -0.812 115.003 115.700 0.191 0.000 3.565 187 S HA 0.173 4.644 4.470 0.001 0.000 0.242 187 S C 1.381 175.887 174.600 -0.156 0.000 1.023 187 S CA -0.106 58.096 58.200 0.004 0.000 1.300 187 S CB 0.214 63.416 63.200 0.003 0.000 1.198 187 S HN 0.946 nan 8.310 nan 0.000 0.697 188 T N 0.851 115.225 114.554 -0.301 0.000 2.977 188 T HA -0.079 4.272 4.350 0.001 0.000 0.271 188 T C 1.864 176.455 174.700 -0.182 0.000 1.105 188 T CA 1.793 63.564 62.100 -0.547 0.000 1.116 188 T CB -1.067 67.336 68.868 -0.775 0.000 0.878 188 T HN 0.552 nan 8.240 nan 0.000 0.509 189 S N 1.731 117.397 115.700 -0.056 0.000 2.402 189 S HA -0.111 4.360 4.470 0.001 0.000 0.233 189 S C 1.926 176.544 174.600 0.030 0.000 1.030 189 S CA 0.982 59.192 58.200 0.016 0.000 1.003 189 S CB -0.970 62.237 63.200 0.012 0.000 0.813 189 S HN 0.639 nan 8.310 nan 0.000 0.477 190 I N 1.924 122.483 120.570 -0.018 0.000 2.264 190 I HA -0.221 3.950 4.170 0.001 0.000 0.248 190 I C 1.487 177.620 176.117 0.027 0.000 1.111 190 I CA 1.901 63.154 61.300 -0.078 0.000 1.382 190 I CB -0.210 37.627 38.000 -0.272 0.000 1.060 190 I HN 0.159 nan 8.210 nan 0.000 0.418 191 D N 0.696 121.140 120.400 0.073 0.000 2.183 191 D HA -0.106 4.535 4.640 0.001 0.000 0.203 191 D C 2.249 178.612 176.300 0.104 0.000 0.969 191 D CA 0.894 54.962 54.000 0.113 0.000 0.842 191 D CB 0.012 40.945 40.800 0.222 0.000 0.957 191 D HN 0.321 nan 8.370 nan 0.000 0.484 192 I N 0.715 121.362 120.570 0.128 0.000 2.226 192 I HA -0.229 3.942 4.170 0.001 0.000 0.245 192 I C 2.392 178.546 176.117 0.061 0.000 1.100 192 I CA 0.785 62.127 61.300 0.071 0.000 1.374 192 I CB -1.042 36.999 38.000 0.068 0.000 1.057 192 I HN 0.283 nan 8.210 nan 0.000 0.413 193 W N 2.288 123.559 121.300 -0.048 0.000 2.333 193 W HA -0.262 4.398 4.660 0.001 0.000 0.316 193 W C 2.575 179.099 176.519 0.007 0.000 1.215 193 W CA 2.072 59.392 57.345 -0.042 0.000 1.278 193 W CB -0.445 28.979 29.460 -0.060 0.000 1.154 193 W HN 0.116 nan 8.180 nan 0.000 0.486 194 S N 0.745 116.583 115.700 0.231 0.000 2.365 194 S HA -0.268 4.202 4.470 0.001 0.000 0.225 194 S C 1.855 176.461 174.600 0.009 0.000 1.039 194 S CA 1.932 60.237 58.200 0.174 0.000 1.033 194 S CB -1.137 62.132 63.200 0.114 0.000 0.887 194 S HN 0.373 nan 8.310 nan 0.000 0.447 195 C N 1.562 120.837 119.300 -0.042 0.000 2.413 195 C HA -0.032 4.429 4.460 0.001 0.000 0.277 195 C C 2.928 177.848 174.990 -0.116 0.000 1.265 195 C CA 0.430 59.408 59.018 -0.066 0.000 1.752 195 C CB -1.905 25.807 27.740 -0.047 0.000 1.998 195 C HN 0.745 nan 8.230 nan 0.000 0.489 196 G N -0.540 108.121 108.800 -0.231 0.000 2.421 196 G HA2 -0.234 3.727 3.960 0.001 0.000 0.216 196 G HA3 -0.234 3.727 3.960 0.001 0.000 0.216 196 G C 1.574 176.290 174.900 -0.308 0.000 1.171 196 G CA 1.425 46.312 45.100 -0.356 0.000 0.775 196 G HN 0.573 nan 8.290 nan 0.000 0.543 197 C N 0.820 119.957 119.300 -0.271 0.000 2.436 197 C HA 0.008 4.469 4.460 0.001 0.000 0.277 197 C C 2.788 177.797 174.990 0.033 0.000 1.241 197 C CA 0.248 59.205 59.018 -0.101 0.000 1.721 197 C CB -0.921 26.904 27.740 0.141 0.000 2.043 197 C HN 0.399 nan 8.230 nan 0.000 0.472 198 I N 0.813 121.431 120.570 0.081 0.000 2.145 198 I HA -0.216 3.954 4.170 0.001 0.000 0.244 198 I C 2.495 178.622 176.117 0.016 0.000 1.075 198 I CA 1.672 62.990 61.300 0.030 0.000 1.332 198 I CB -1.579 36.382 38.000 -0.065 0.000 1.033 198 I HN 0.303 nan 8.210 nan 0.000 0.410 199 L N 1.551 122.768 121.223 -0.010 0.000 1.955 199 L HA -0.181 4.160 4.340 0.001 0.000 0.213 199 L C 2.701 179.546 176.870 -0.042 0.000 1.072 199 L CA 2.563 57.407 54.840 0.006 0.000 0.755 199 L CB -1.255 40.787 42.059 -0.028 0.000 0.888 199 L HN 0.247 nan 8.230 nan 0.000 0.432 200 A N -0.990 121.752 122.820 -0.129 0.000 1.958 200 A HA -0.349 3.972 4.320 0.001 0.000 0.221 200 A C 2.334 179.845 177.584 -0.122 0.000 1.178 200 A CA 2.255 54.189 52.037 -0.170 0.000 0.642 200 A CB -0.896 17.938 19.000 -0.277 0.000 0.816 200 A HN 0.691 nan 8.150 nan 0.000 0.453 201 E N -0.957 119.197 120.200 -0.077 0.000 2.106 201 E HA -0.137 4.213 4.350 0.001 0.000 0.192 201 E C 2.047 178.651 176.600 0.006 0.000 0.984 201 E CA 1.132 57.509 56.400 -0.038 0.000 0.806 201 E CB -0.172 29.558 29.700 0.050 0.000 0.750 201 E HN 0.684 nan 8.360 nan 0.000 0.458 202 M N 0.136 119.760 119.600 0.041 0.000 2.229 202 M HA -0.104 4.376 4.480 0.001 0.000 0.264 202 M C 2.104 178.461 176.300 0.093 0.000 1.063 202 M CA 1.040 56.397 55.300 0.096 0.000 1.114 202 M CB -0.043 32.644 32.600 0.145 0.000 1.387 202 M HN 0.224 nan 8.290 nan 0.000 0.420 203 I N -0.361 120.239 120.570 0.049 0.000 2.193 203 I HA -0.218 3.952 4.170 0.001 0.000 0.240 203 I C 2.632 178.769 176.117 0.033 0.000 1.084 203 I CA 1.816 63.141 61.300 0.042 0.000 1.365 203 I CB -0.651 37.344 38.000 -0.008 0.000 1.064 203 I HN 0.373 nan 8.210 nan 0.000 0.410 204 T N -2.209 112.332 114.554 -0.021 0.000 3.054 204 T HA 0.205 4.556 4.350 0.001 0.000 0.259 204 T C 1.627 176.287 174.700 -0.067 0.000 1.092 204 T CA 0.790 62.863 62.100 -0.045 0.000 1.121 204 T CB 0.514 69.272 68.868 -0.183 0.000 0.912 204 T HN 0.562 nan 8.240 nan 0.000 0.489 205 G N 1.800 110.574 108.800 -0.043 0.000 2.194 205 G HA2 -0.202 3.759 3.960 0.001 0.000 0.236 205 G HA3 -0.202 3.759 3.960 0.001 0.000 0.236 205 G C -0.034 174.827 174.900 -0.066 0.000 0.987 205 G CA 0.295 45.389 45.100 -0.010 0.000 0.635 205 G HN 0.992 nan 8.290 nan 0.000 0.520 206 K N -0.553 119.744 120.400 -0.171 0.000 2.512 206 K HA 0.680 5.001 4.320 0.001 0.000 0.263 206 K C -3.411 173.060 176.600 -0.215 0.000 0.966 206 K CA -2.373 53.805 56.287 -0.181 0.000 0.851 206 K CB 2.272 34.614 32.500 -0.263 0.000 1.395 206 K HN -0.054 nan 8.250 nan 0.000 0.440 207 P HA -0.081 nan 4.420 nan 0.000 0.261 207 P C 0.109 177.136 177.300 -0.455 0.000 1.183 207 P CA -0.190 62.698 63.100 -0.354 0.000 0.761 207 P CB 0.344 31.617 31.700 -0.712 0.000 0.785 208 L N 3.758 124.681 121.223 -0.500 0.000 2.554 208 L HA 0.261 4.602 4.340 0.001 0.000 0.226 208 L C -0.101 176.147 176.870 -1.036 0.000 1.137 208 L CA 1.173 55.550 54.840 -0.773 0.000 0.863 208 L CB -0.386 41.116 42.059 -0.928 0.000 0.985 208 L HN 0.265 nan 8.230 nan 0.000 0.451 209 F N -0.621 119.125 119.950 -0.341 0.000 2.946 209 F HA 0.315 4.843 4.527 0.001 0.000 0.375 209 F C -2.118 173.340 175.800 -0.570 0.000 1.320 209 F CA -1.115 56.700 58.000 -0.307 0.000 1.181 209 F CB 0.641 39.556 39.000 -0.142 0.000 2.051 209 F HN -0.138 nan 8.300 nan 0.000 0.622 210 P HA 0.030 nan 4.420 nan 0.000 0.286 210 P C 1.106 178.182 177.300 -0.374 0.000 1.577 210 P CA 0.309 62.760 63.100 -1.082 0.000 0.805 210 P CB -0.139 31.102 31.700 -0.766 0.000 1.706 211 G N 0.129 108.873 108.800 -0.092 0.000 2.760 211 G HA2 0.048 4.009 3.960 0.001 0.000 0.236 211 G HA3 0.048 4.009 3.960 0.001 0.000 0.236 211 G C 0.549 175.604 174.900 0.257 0.000 1.243 211 G CA 0.126 45.292 45.100 0.109 0.000 0.850 211 G HN 0.174 nan 8.290 nan 0.000 0.595 212 T N -0.693 113.953 114.554 0.155 0.000 3.111 212 T HA 0.285 4.636 4.350 0.001 0.000 0.284 212 T C -0.059 174.693 174.700 0.086 0.000 0.983 212 T CA 0.081 62.270 62.100 0.147 0.000 0.900 212 T CB -0.286 68.645 68.868 0.105 0.000 1.132 212 T HN 1.003 nan 8.240 nan 0.000 0.531 213 N N -0.371 118.370 118.700 0.069 0.000 4.046 213 N HA 0.127 4.868 4.740 0.001 0.000 0.217 213 N C -0.321 175.198 175.510 0.015 0.000 1.317 213 N CA -0.549 52.521 53.050 0.033 0.000 0.871 213 N CB 0.259 38.760 38.487 0.025 0.000 1.461 213 N HN -0.121 nan 8.380 nan 0.000 0.489 214 D N -0.229 120.170 120.400 -0.002 0.000 2.172 214 D HA -0.282 4.359 4.640 0.001 0.000 0.196 214 D C 1.183 177.463 176.300 -0.033 0.000 0.999 214 D CA 1.895 55.880 54.000 -0.025 0.000 0.856 214 D CB -0.130 40.658 40.800 -0.020 0.000 0.934 214 D HN 0.736 nan 8.370 nan 0.000 0.453 215 E N 1.136 121.328 120.200 -0.013 0.000 2.015 215 E HA -0.224 4.127 4.350 0.001 0.000 0.191 215 E C 2.026 178.619 176.600 -0.012 0.000 0.991 215 E CA 1.714 58.110 56.400 -0.008 0.000 0.802 215 E CB -0.355 29.347 29.700 0.004 0.000 0.759 215 E HN 0.313 nan 8.360 nan 0.000 0.447 216 E N 0.108 120.307 120.200 -0.001 0.000 2.049 216 E HA -0.317 4.034 4.350 0.001 0.000 0.198 216 E C 2.163 178.751 176.600 -0.021 0.000 1.007 216 E CA 1.984 58.386 56.400 0.004 0.000 0.809 216 E CB -0.425 29.290 29.700 0.025 0.000 0.749 216 E HN 0.243 nan 8.360 nan 0.000 0.450 217 Q N 0.334 120.115 119.800 -0.032 0.000 2.014 217 Q HA -0.164 4.177 4.340 0.001 0.000 0.207 217 Q C 2.279 178.146 176.000 -0.222 0.000 0.993 217 Q CA 2.214 57.967 55.803 -0.083 0.000 0.850 217 Q CB -0.636 28.062 28.738 -0.066 0.000 0.916 217 Q HN 0.492 nan 8.270 nan 0.000 0.417 218 L N 0.132 121.200 121.223 -0.259 0.000 2.051 218 L HA -0.295 4.045 4.340 0.001 0.000 0.214 218 L C 2.526 179.149 176.870 -0.412 0.000 1.076 218 L CA 1.714 56.269 54.840 -0.474 0.000 0.758 218 L CB -0.396 41.478 42.059 -0.310 0.000 0.890 218 L HN 0.263 nan 8.230 nan 0.000 0.433 219 K N -0.066 120.271 120.400 -0.105 0.000 1.985 219 K HA -0.195 4.125 4.320 0.001 0.000 0.210 219 K C 2.072 178.692 176.600 0.033 0.000 1.047 219 K CA 1.568 57.884 56.287 0.048 0.000 0.932 219 K CB -0.267 32.266 32.500 0.055 0.000 0.716 219 K HN 0.220 nan 8.250 nan 0.000 0.439 220 L N 0.754 121.975 121.223 -0.003 0.000 2.081 220 L HA -0.240 4.101 4.340 0.001 0.000 0.212 220 L C 2.380 179.297 176.870 0.079 0.000 1.080 220 L CA 1.222 56.110 54.840 0.079 0.000 0.754 220 L CB -0.543 41.588 42.059 0.120 0.000 0.893 220 L HN 0.216 nan 8.230 nan 0.000 0.433 221 I N -0.963 119.425 120.570 -0.305 0.000 2.202 221 I HA -0.278 3.893 4.170 0.001 0.000 0.242 221 I C 2.327 178.406 176.117 -0.064 0.000 1.091 221 I CA 1.579 62.526 61.300 -0.588 0.000 1.368 221 I CB -0.279 37.196 38.000 -0.874 0.000 1.058 221 I HN 0.085 nan 8.210 nan 0.000 0.410 222 F N 0.629 120.568 119.950 -0.019 0.000 2.293 222 F HA -0.206 4.322 4.527 0.001 0.000 0.300 222 F C 2.172 178.014 175.800 0.071 0.000 1.086 222 F CA 0.313 58.337 58.000 0.041 0.000 1.375 222 F CB -0.271 38.742 39.000 0.021 0.000 1.045 222 F HN 0.104 nan 8.300 nan 0.000 0.516 223 D N 0.769 121.322 120.400 0.254 0.000 2.123 223 D HA -0.166 4.475 4.640 0.001 0.000 0.196 223 D C 2.110 178.515 176.300 0.176 0.000 0.992 223 D CA 1.438 55.547 54.000 0.181 0.000 0.833 223 D CB -0.163 40.722 40.800 0.142 0.000 0.954 223 D HN 0.276 nan 8.370 nan 0.000 0.455 224 I N -0.497 120.207 120.570 0.224 0.000 3.265 224 I HA -0.033 4.138 4.170 0.001 0.000 0.282 224 I C 1.698 177.941 176.117 0.209 0.000 1.207 224 I CA 0.292 61.709 61.300 0.195 0.000 1.449 224 I CB 0.170 38.290 38.000 0.201 0.000 1.121 224 I HN -0.073 nan 8.210 nan 0.000 0.442 225 M N 0.490 120.250 119.600 0.266 0.000 2.510 225 M HA 0.290 4.770 4.480 0.001 0.000 0.256 225 M C 1.090 177.535 176.300 0.242 0.000 1.132 225 M CA 0.476 55.937 55.300 0.267 0.000 1.105 225 M CB -0.602 32.196 32.600 0.330 0.000 1.375 225 M HN 0.268 nan 8.290 nan 0.000 0.477 226 G N 1.177 110.117 108.800 0.233 0.000 2.757 226 G HA2 -0.172 3.789 3.960 0.001 0.000 0.638 226 G HA3 -0.172 3.789 3.960 0.001 0.000 0.638 226 G C -0.120 174.871 174.900 0.151 0.000 1.344 226 G CA -0.302 44.892 45.100 0.156 0.000 0.855 226 G HN 0.463 nan 8.290 nan 0.000 0.537 227 T N -0.779 113.742 114.554 -0.055 0.000 2.874 227 T HA 0.684 5.035 4.350 0.001 0.000 0.281 227 T C -2.230 172.390 174.700 -0.133 0.000 0.994 227 T CA -0.942 60.918 62.100 -0.401 0.000 1.015 227 T CB 1.532 70.143 68.868 -0.428 0.000 1.028 227 T HN 0.535 nan 8.240 nan 0.000 0.523 228 P HA 0.134 nan 4.420 nan 0.000 0.266 228 P C -0.431 176.929 177.300 0.101 0.000 1.195 228 P CA -0.231 62.976 63.100 0.178 0.000 0.768 228 P CB 0.247 31.957 31.700 0.017 0.000 0.838 229 N N 2.661 121.483 118.700 0.203 0.000 2.801 229 N HA 0.015 4.756 4.740 0.001 0.000 0.235 229 N C 0.393 175.964 175.510 0.101 0.000 1.069 229 N CA -0.098 53.026 53.050 0.123 0.000 0.946 229 N CB 0.108 38.676 38.487 0.135 0.000 1.212 229 N HN 0.291 nan 8.380 nan 0.000 0.509 230 E N 0.525 120.734 120.200 0.015 0.000 2.483 230 E HA -0.133 4.218 4.350 0.001 0.000 0.205 230 E C 0.551 177.151 176.600 0.000 0.000 1.075 230 E CA 0.858 57.231 56.400 -0.044 0.000 0.889 230 E CB 0.263 29.927 29.700 -0.059 0.000 0.816 230 E HN 0.484 nan 8.360 nan 0.000 0.567 231 S N -0.469 115.257 115.700 0.044 0.000 2.506 231 S HA 0.167 4.638 4.470 0.001 0.000 0.219 231 S C 1.476 176.122 174.600 0.076 0.000 1.031 231 S CA -0.037 58.190 58.200 0.046 0.000 0.911 231 S CB 0.499 63.720 63.200 0.035 0.000 0.812 231 S HN 0.165 nan 8.310 nan 0.000 0.497 232 L N -0.818 120.477 121.223 0.119 0.000 2.693 232 L HA 0.348 4.689 4.340 0.001 0.000 0.235 232 L C 0.106 177.118 176.870 0.237 0.000 1.127 232 L CA 0.114 55.037 54.840 0.138 0.000 0.914 232 L CB 0.436 42.568 42.059 0.123 0.000 1.193 232 L HN 0.342 nan 8.230 nan 0.000 0.502 233 W N 0.981 122.280 121.300 -0.002 0.000 1.067 233 W HA 0.358 5.019 4.660 0.001 0.000 0.313 233 W C -2.637 173.855 176.519 -0.045 0.000 0.868 233 W CA -2.323 55.014 57.345 -0.012 0.000 1.561 233 W CB 0.264 29.726 29.460 0.005 0.000 1.608 233 W HN -0.136 nan 8.180 nan 0.000 0.485 234 P HA -0.199 nan 4.420 nan 0.000 0.216 234 P C 1.862 179.059 177.300 -0.172 0.000 1.153 234 P CA 2.377 65.439 63.100 -0.063 0.000 0.858 234 P CB 0.252 31.950 31.700 -0.004 0.000 0.789 235 S N -1.073 114.590 115.700 -0.063 0.000 2.465 235 S HA -0.111 4.360 4.470 0.001 0.000 0.241 235 S C 1.858 176.263 174.600 -0.326 0.000 1.000 235 S CA 0.570 58.712 58.200 -0.097 0.000 0.964 235 S CB -1.160 62.097 63.200 0.096 0.000 0.763 235 S HN -0.020 nan 8.310 nan 0.000 0.512 236 V N 2.472 121.917 119.914 -0.781 0.000 2.568 236 V HA -0.186 3.934 4.120 0.001 0.000 0.253 236 V C 2.531 178.013 176.094 -1.020 0.000 1.072 236 V CA 2.260 63.889 62.300 -1.119 0.000 1.084 236 V CB -1.041 29.674 31.823 -1.846 0.000 0.676 236 V HN 0.819 nan 8.190 nan 0.000 0.469 237 T N -2.845 111.140 114.554 -0.948 0.000 2.915 237 T HA -0.216 4.135 4.350 0.001 0.000 0.269 237 T C 1.824 176.256 174.700 -0.447 0.000 1.071 237 T CA 1.458 62.998 62.100 -0.933 0.000 1.132 237 T CB -0.437 68.119 68.868 -0.520 0.000 0.878 237 T HN 0.512 nan 8.240 nan 0.000 0.479 238 K N 0.518 120.732 120.400 -0.309 0.000 2.288 238 K HA 0.190 4.511 4.320 0.001 0.000 0.201 238 K C 0.449 176.987 176.600 -0.104 0.000 1.048 238 K CA 0.148 56.344 56.287 -0.152 0.000 0.956 238 K CB -0.366 32.073 32.500 -0.102 0.000 0.746 238 K HN 0.423 nan 8.250 nan 0.000 0.461 239 L N 3.221 124.359 121.223 -0.142 0.000 2.534 239 L HA -0.010 4.330 4.340 0.001 0.000 0.271 239 L C -1.221 175.668 176.870 0.032 0.000 1.178 239 L CA -1.132 53.686 54.840 -0.036 0.000 0.907 239 L CB 0.274 42.311 42.059 -0.037 0.000 1.164 239 L HN 0.017 nan 8.230 nan 0.000 0.482 240 P HA -0.212 nan 4.420 nan 0.000 0.217 240 P C 0.594 177.933 177.300 0.064 0.000 1.151 240 P CA 1.542 64.670 63.100 0.048 0.000 0.849 240 P CB 0.206 31.931 31.700 0.042 0.000 0.787 241 K N -1.462 118.981 120.400 0.072 0.000 2.570 241 K HA 0.089 4.410 4.320 0.001 0.000 0.210 241 K C 0.368 177.020 176.600 0.088 0.000 1.048 241 K CA -0.609 55.716 56.287 0.063 0.000 1.167 241 K CB -0.315 32.213 32.500 0.046 0.000 0.892 241 K HN 0.197 nan 8.250 nan 0.000 0.480 242 Y N 1.029 121.307 120.300 -0.037 0.000 2.326 242 Y HA 0.086 4.637 4.550 0.001 0.000 0.333 242 Y C 0.032 175.899 175.900 -0.055 0.000 1.240 242 Y CA -0.280 57.781 58.100 -0.064 0.000 1.365 242 Y CB 0.629 39.018 38.460 -0.118 0.000 1.289 242 Y HN -0.038 nan 8.280 nan 0.000 0.548 243 N N 6.489 124.628 118.700 -0.936 0.000 2.626 243 N HA 0.298 5.039 4.740 0.001 0.000 0.249 243 N C -2.361 172.453 175.510 -1.160 0.000 1.021 243 N CA -2.393 50.199 53.050 -0.763 0.000 0.886 243 N CB 1.497 39.749 38.487 -0.392 0.000 1.149 243 N HN 0.433 nan 8.380 nan 0.000 0.517 244 P HA -0.105 nan 4.420 nan 0.000 0.216 244 P C -0.482 176.656 177.300 -0.269 0.000 1.153 244 P CA 1.375 64.214 63.100 -0.436 0.000 0.858 244 P CB 0.088 31.733 31.700 -0.091 0.000 0.789 245 N N -0.543 118.014 118.700 -0.237 0.000 3.012 245 N HA 0.280 5.021 4.740 0.001 0.000 0.270 245 N C -0.772 174.641 175.510 -0.162 0.000 1.469 245 N CA -0.402 52.554 53.050 -0.156 0.000 0.928 245 N CB 0.670 39.097 38.487 -0.100 0.000 1.219 245 N HN 0.120 nan 8.380 nan 0.000 0.492 246 I N 0.431 120.883 120.570 -0.195 0.000 2.562 246 I HA 0.135 4.306 4.170 0.001 0.000 0.301 246 I C 0.012 176.046 176.117 -0.138 0.000 1.003 246 I CA -0.838 60.359 61.300 -0.172 0.000 1.127 246 I CB 1.967 39.829 38.000 -0.230 0.000 1.304 246 I HN 0.271 nan 8.210 nan 0.000 0.446 247 Q N 6.421 126.161 119.800 -0.100 0.000 2.348 247 Q HA -0.022 4.319 4.340 0.001 0.000 0.280 247 Q C -0.494 175.451 176.000 -0.092 0.000 1.239 247 Q CA 0.290 56.049 55.803 -0.074 0.000 0.967 247 Q CB 0.003 28.714 28.738 -0.044 0.000 1.307 247 Q HN 0.508 nan 8.270 nan 0.000 0.441 248 Q N 2.108 121.854 119.800 -0.089 0.000 2.432 248 Q HA 0.165 4.505 4.340 0.001 0.000 0.264 248 Q C -0.177 175.789 176.000 -0.056 0.000 1.035 248 Q CA 0.695 56.444 55.803 -0.091 0.000 0.908 248 Q CB 0.673 29.372 28.738 -0.065 0.000 1.280 248 Q HN 0.438 nan 8.270 nan 0.000 0.455 249 R N 0.897 121.368 120.500 -0.047 0.000 2.707 249 R HA 0.469 4.810 4.340 0.001 0.000 0.272 249 R C -2.521 173.787 176.300 0.014 0.000 1.011 249 R CA -1.495 54.602 56.100 -0.005 0.000 0.893 249 R CB 2.050 32.361 30.300 0.017 0.000 1.233 249 R HN 0.480 nan 8.270 nan 0.000 0.464 250 P HA 0.358 nan 4.420 nan 0.000 0.283 250 P C -2.778 174.561 177.300 0.065 0.000 1.278 250 P CA -1.860 61.265 63.100 0.040 0.000 0.834 250 P CB 0.937 32.655 31.700 0.030 0.000 1.150 251 P HA 0.304 nan 4.420 nan 0.000 0.281 251 P C -0.068 177.282 177.300 0.084 0.000 1.252 251 P CA -0.180 62.980 63.100 0.100 0.000 0.778 251 P CB 0.941 32.707 31.700 0.110 0.000 0.895 252 R N 2.593 123.148 120.500 0.093 0.000 2.707 252 R HA 0.136 4.477 4.340 0.001 0.000 0.270 252 R C 0.418 176.765 176.300 0.079 0.000 1.083 252 R CA -0.229 55.914 56.100 0.072 0.000 1.182 252 R CB 0.299 30.641 30.300 0.070 0.000 1.084 252 R HN 0.519 nan 8.270 nan 0.000 0.528 253 D N 4.167 124.604 120.400 0.061 0.000 2.225 253 D HA 0.014 4.655 4.640 0.001 0.000 0.248 253 D C 1.046 177.386 176.300 0.067 0.000 1.096 253 D CA -0.284 53.761 54.000 0.075 0.000 0.863 253 D CB 1.123 41.952 40.800 0.048 0.000 1.156 253 D HN 0.537 nan 8.370 nan 0.000 0.450 254 L N 2.571 123.857 121.223 0.104 0.000 1.997 254 L HA -0.247 4.093 4.340 0.001 0.000 0.216 254 L C 2.850 179.713 176.870 -0.012 0.000 1.074 254 L CA 1.324 56.170 54.840 0.010 0.000 0.763 254 L CB -0.318 41.699 42.059 -0.069 0.000 0.890 254 L HN 0.489 nan 8.230 nan 0.000 0.434 255 R N -0.332 120.179 120.500 0.019 0.000 2.112 255 R HA -0.272 4.068 4.340 0.001 0.000 0.242 255 R C 2.129 178.426 176.300 -0.006 0.000 1.137 255 R CA 2.014 58.114 56.100 -0.000 0.000 0.944 255 R CB -0.454 29.853 30.300 0.012 0.000 0.857 255 R HN 0.269 nan 8.270 nan 0.000 0.435 256 Q N 0.442 120.244 119.800 0.003 0.000 2.515 256 Q HA -0.026 4.315 4.340 0.001 0.000 0.214 256 Q C 1.233 177.229 176.000 -0.006 0.000 0.971 256 Q CA 0.654 56.457 55.803 0.001 0.000 0.952 256 Q CB 0.320 29.062 28.738 0.007 0.000 0.999 256 Q HN 0.163 nan 8.270 nan 0.000 0.524 257 V N -1.357 118.545 119.914 -0.021 0.000 3.048 257 V HA 0.022 4.143 4.120 0.001 0.000 0.241 257 V C 1.599 177.660 176.094 -0.054 0.000 1.129 257 V CA 0.705 62.980 62.300 -0.041 0.000 1.128 257 V CB -0.093 31.691 31.823 -0.064 0.000 0.849 257 V HN 0.234 nan 8.190 nan 0.000 0.475 258 L N -0.924 120.263 121.223 -0.060 0.000 2.194 258 L HA 0.051 4.392 4.340 0.001 0.000 0.197 258 L C 2.446 179.314 176.870 -0.004 0.000 1.106 258 L CA 0.876 55.682 54.840 -0.056 0.000 0.785 258 L CB -0.918 41.086 42.059 -0.091 0.000 0.960 258 L HN 0.208 nan 8.230 nan 0.000 0.465 259 Q N 0.968 120.762 119.800 -0.011 0.000 2.135 259 Q HA -0.246 4.095 4.340 0.001 0.000 0.218 259 Q C -0.840 175.170 176.000 0.017 0.000 1.058 259 Q CA 2.993 58.797 55.803 0.002 0.000 0.926 259 Q CB -1.796 26.940 28.738 -0.003 0.000 1.065 259 Q HN 0.282 nan 8.270 nan 0.000 0.433 260 P HA -0.186 nan 4.420 nan 0.000 0.224 260 P C 0.363 177.673 177.300 0.017 0.000 1.142 260 P CA 1.671 64.777 63.100 0.011 0.000 0.778 260 P CB -0.122 31.584 31.700 0.011 0.000 0.764 261 H N -0.848 118.203 119.070 -0.032 0.000 2.674 261 H HA 0.208 4.765 4.556 0.001 0.000 0.274 261 H C -0.242 175.073 175.328 -0.022 0.000 1.121 261 H CA 0.335 56.364 56.048 -0.030 0.000 1.132 261 H CB 0.586 30.321 29.762 -0.044 0.000 1.606 261 H HN 0.063 nan 8.280 nan 0.000 0.558 262 T N -0.514 114.093 114.554 0.088 0.000 2.886 262 T HA 0.283 4.633 4.350 0.001 0.000 0.292 262 T C 0.078 174.795 174.700 0.029 0.000 1.012 262 T CA -0.954 61.187 62.100 0.069 0.000 0.982 262 T CB 1.533 70.432 68.868 0.052 0.000 1.018 262 T HN 0.337 nan 8.240 nan 0.000 0.451 263 K N 2.978 123.395 120.400 0.028 0.000 3.041 263 K HA 0.428 4.749 4.320 0.001 0.000 0.243 263 K C -0.313 176.300 176.600 0.022 0.000 1.167 263 K CA -0.517 55.779 56.287 0.015 0.000 1.235 263 K CB -0.037 32.469 32.500 0.009 0.000 1.205 263 K HN 0.656 nan 8.250 nan 0.000 0.448 264 E N 0.952 121.167 120.200 0.026 0.000 2.354 264 E HA 0.198 4.549 4.350 0.001 0.000 0.283 264 E C -2.943 173.672 176.600 0.025 0.000 0.938 264 E CA -2.363 54.054 56.400 0.029 0.000 0.777 264 E CB 2.350 32.076 29.700 0.043 0.000 1.222 264 E HN -0.024 nan 8.360 nan 0.000 0.423 265 P HA 0.019 nan 4.420 nan 0.000 0.264 265 P C -0.622 176.690 177.300 0.020 0.000 1.236 265 P CA 0.176 63.286 63.100 0.018 0.000 0.811 265 P CB 0.126 31.837 31.700 0.018 0.000 0.840 266 L N 4.514 125.741 121.223 0.007 0.000 2.704 266 L HA -0.002 4.339 4.340 0.001 0.000 0.279 266 L C 1.525 178.391 176.870 -0.007 0.000 1.147 266 L CA -0.122 54.712 54.840 -0.010 0.000 0.994 266 L CB -0.708 41.330 42.059 -0.036 0.000 1.332 266 L HN 0.454 nan 8.230 nan 0.000 0.471 267 D N 2.516 122.924 120.400 0.013 0.000 2.325 267 D HA -0.061 4.580 4.640 0.001 0.000 0.237 267 D C 1.164 177.468 176.300 0.006 0.000 1.328 267 D CA 0.212 54.227 54.000 0.026 0.000 0.918 267 D CB 0.947 41.787 40.800 0.067 0.000 1.156 267 D HN 0.411 nan 8.370 nan 0.000 0.485 268 G N 0.245 109.061 108.800 0.026 0.000 2.484 268 G HA2 -0.299 3.662 3.960 0.001 0.000 0.215 268 G HA3 -0.299 3.662 3.960 0.001 0.000 0.215 268 G C 1.379 176.299 174.900 0.034 0.000 1.219 268 G CA 0.588 45.705 45.100 0.028 0.000 0.791 268 G HN 0.541 nan 8.290 nan 0.000 0.550 269 N N 0.583 119.331 118.700 0.079 0.000 2.049 269 N HA -0.169 4.572 4.740 0.001 0.000 0.198 269 N C 2.105 177.582 175.510 -0.056 0.000 1.030 269 N CA 1.489 54.636 53.050 0.162 0.000 0.870 269 N CB -0.765 37.890 38.487 0.280 0.000 1.045 269 N HN 0.231 nan 8.380 nan 0.000 0.434 270 L N 1.126 122.109 121.223 -0.401 0.000 2.021 270 L HA -0.167 4.174 4.340 0.001 0.000 0.215 270 L C 2.135 178.721 176.870 -0.473 0.000 1.074 270 L CA 1.666 55.944 54.840 -0.937 0.000 0.760 270 L CB -0.717 40.914 42.059 -0.714 0.000 0.889 270 L HN 0.109 nan 8.230 nan 0.000 0.433 271 M N -0.756 118.716 119.600 -0.215 0.000 2.059 271 M HA -0.218 4.262 4.480 0.001 0.000 0.259 271 M C 2.220 178.533 176.300 0.021 0.000 1.072 271 M CA 1.984 57.235 55.300 -0.081 0.000 1.117 271 M CB -1.744 30.867 32.600 0.018 0.000 1.320 271 M HN 0.429 nan 8.290 nan 0.000 0.408 272 D N -0.311 120.137 120.400 0.080 0.000 2.116 272 D HA -0.230 4.410 4.640 0.001 0.000 0.193 272 D C 2.093 178.439 176.300 0.076 0.000 0.998 272 D CA 1.336 55.431 54.000 0.158 0.000 0.836 272 D CB -0.180 40.772 40.800 0.253 0.000 0.951 272 D HN 0.319 nan 8.370 nan 0.000 0.449 273 F N 0.574 120.318 119.950 -0.344 0.000 2.069 273 F HA -0.237 4.290 4.527 0.001 0.000 0.298 273 F C 2.327 177.878 175.800 -0.414 0.000 1.113 273 F CA 0.837 58.403 58.000 -0.723 0.000 1.214 273 F CB -0.282 38.095 39.000 -1.039 0.000 0.978 273 F HN -0.018 nan 8.300 nan 0.000 0.474 274 L N 0.329 121.314 121.223 -0.398 0.000 2.081 274 L HA -0.286 4.055 4.340 0.001 0.000 0.212 274 L C 2.437 179.040 176.870 -0.445 0.000 1.080 274 L CA 1.941 56.503 54.840 -0.463 0.000 0.754 274 L CB -1.251 40.557 42.059 -0.419 0.000 0.893 274 L HN 0.258 nan 8.230 nan 0.000 0.433 275 H N -1.369 117.557 119.070 -0.239 0.000 2.428 275 H HA 0.048 4.605 4.556 0.001 0.000 0.296 275 H C 1.988 177.216 175.328 -0.168 0.000 1.062 275 H CA 1.133 57.084 56.048 -0.162 0.000 1.350 275 H CB -0.191 29.519 29.762 -0.086 0.000 1.403 275 H HN 0.454 nan 8.280 nan 0.000 0.533 276 G N 0.356 109.091 108.800 -0.109 0.000 2.471 276 G HA2 -0.141 3.820 3.960 0.001 0.000 0.219 276 G HA3 -0.141 3.820 3.960 0.001 0.000 0.219 276 G C 1.459 176.234 174.900 -0.208 0.000 1.125 276 G CA 0.283 45.308 45.100 -0.124 0.000 0.775 276 G HN 0.161 nan 8.290 nan 0.000 0.548 277 L N -0.426 120.584 121.223 -0.356 0.000 2.354 277 L HA 0.393 4.734 4.340 0.001 0.000 0.212 277 L C 1.617 178.329 176.870 -0.263 0.000 1.091 277 L CA 0.544 55.185 54.840 -0.331 0.000 0.828 277 L CB -0.155 41.611 42.059 -0.489 0.000 0.973 277 L HN 0.099 nan 8.230 nan 0.000 0.461 278 L N 0.546 121.589 121.223 -0.300 0.000 3.029 278 L HA 0.232 4.572 4.340 0.001 0.000 0.231 278 L C 0.164 177.040 176.870 0.010 0.000 1.327 278 L CA -0.225 54.413 54.840 -0.338 0.000 1.166 278 L CB -0.109 41.649 42.059 -0.503 0.000 1.532 278 L HN 0.181 nan 8.230 nan 0.000 0.473 279 Q N 0.031 119.896 119.800 0.109 0.000 2.256 279 Q HA 0.306 4.647 4.340 0.001 0.000 0.232 279 Q C 1.019 177.115 176.000 0.160 0.000 0.965 279 Q CA -0.257 55.610 55.803 0.108 0.000 0.908 279 Q CB 2.441 31.181 28.738 0.002 0.000 1.209 279 Q HN 0.410 nan 8.270 nan 0.000 0.489 280 L N 0.281 121.483 121.223 -0.035 0.000 2.168 280 L HA 0.034 4.375 4.340 0.001 0.000 0.203 280 L C 1.016 177.266 176.870 -1.033 0.000 1.078 280 L CA 0.211 54.864 54.840 -0.312 0.000 0.780 280 L CB -0.167 41.861 42.059 -0.051 0.000 0.939 280 L HN 0.549 nan 8.230 nan 0.000 0.451 281 N N 1.185 119.253 118.700 -1.053 0.000 2.416 281 N HA 0.023 4.763 4.740 0.001 0.000 0.265 281 N C -1.881 173.251 175.510 -0.629 0.000 1.195 281 N CA -1.487 50.749 53.050 -1.356 0.000 0.943 281 N CB 1.353 39.403 38.487 -0.727 0.000 1.115 281 N HN -0.134 nan 8.380 nan 0.000 0.481 282 P HA -0.186 nan 4.420 nan 0.000 0.216 282 P C 0.508 177.734 177.300 -0.123 0.000 1.167 282 P CA 1.420 64.397 63.100 -0.206 0.000 0.914 282 P CB 0.213 31.855 31.700 -0.096 0.000 0.793 283 D N -1.625 118.714 120.400 -0.102 0.000 2.315 283 D HA -0.152 4.488 4.640 0.001 0.000 0.211 283 D C 1.602 177.877 176.300 -0.041 0.000 0.977 283 D CA 1.163 55.138 54.000 -0.042 0.000 0.894 283 D CB -0.368 40.426 40.800 -0.011 0.000 0.910 283 D HN 0.321 nan 8.370 nan 0.000 0.490 284 M N -0.417 119.134 119.600 -0.082 0.000 2.441 284 M HA 0.054 4.535 4.480 0.001 0.000 0.244 284 M C 0.686 176.967 176.300 -0.031 0.000 1.122 284 M CA -0.055 55.215 55.300 -0.049 0.000 1.041 284 M CB 0.708 33.268 32.600 -0.065 0.000 1.438 284 M HN -0.274 nan 8.290 nan 0.000 0.484 285 R N 1.111 121.589 120.500 -0.037 0.000 2.543 285 R HA 0.229 4.570 4.340 0.001 0.000 0.277 285 R C -0.469 175.834 176.300 0.005 0.000 1.074 285 R CA -0.439 55.654 56.100 -0.013 0.000 1.076 285 R CB 0.690 30.994 30.300 0.007 0.000 0.993 285 R HN 0.031 nan 8.270 nan 0.000 0.459 286 L N 1.832 123.053 121.223 -0.002 0.000 2.473 286 L HA 0.068 4.409 4.340 0.001 0.000 0.268 286 L C 0.114 177.015 176.870 0.052 0.000 1.215 286 L CA 0.731 55.590 54.840 0.031 0.000 0.823 286 L CB 1.104 43.164 42.059 0.002 0.000 1.099 286 L HN 0.773 nan 8.230 nan 0.000 0.483 287 S N 1.718 117.473 115.700 0.092 0.000 2.654 287 S HA 0.633 5.103 4.470 0.001 0.000 0.283 287 S C 0.979 175.652 174.600 0.121 0.000 1.180 287 S CA -0.264 58.004 58.200 0.113 0.000 1.021 287 S CB 1.269 64.540 63.200 0.119 0.000 1.018 287 S HN 0.818 nan 8.310 nan 0.000 0.532 288 A N 1.586 124.470 122.820 0.106 0.000 1.940 288 A HA -0.120 4.200 4.320 0.001 0.000 0.219 288 A C 2.143 179.768 177.584 0.068 0.000 1.176 288 A CA 1.814 53.879 52.037 0.046 0.000 0.631 288 A CB -0.915 18.037 19.000 -0.080 0.000 0.814 288 A HN 0.921 nan 8.150 nan 0.000 0.446 289 K N -0.541 119.916 120.400 0.096 0.000 2.009 289 K HA -0.234 4.086 4.320 0.001 0.000 0.210 289 K C 2.282 179.013 176.600 0.218 0.000 1.049 289 K CA 1.941 58.308 56.287 0.133 0.000 0.929 289 K CB -0.261 32.337 32.500 0.164 0.000 0.714 289 K HN 0.637 nan 8.250 nan 0.000 0.440 290 Q N -0.160 119.777 119.800 0.228 0.000 2.096 290 Q HA -0.159 4.182 4.340 0.001 0.000 0.204 290 Q C 2.110 178.323 176.000 0.355 0.000 0.982 290 Q CA 1.721 57.690 55.803 0.277 0.000 0.850 290 Q CB -0.223 28.641 28.738 0.210 0.000 0.901 290 Q HN 0.437 nan 8.270 nan 0.000 0.422 291 A N 1.008 124.035 122.820 0.345 0.000 1.873 291 A HA -0.208 4.112 4.320 0.001 0.000 0.218 291 A C 2.002 179.945 177.584 0.598 0.000 1.193 291 A CA 1.409 53.802 52.037 0.594 0.000 0.629 291 A CB -0.931 18.352 19.000 0.471 0.000 0.826 291 A HN 0.364 nan 8.150 nan 0.000 0.447 292 L N -1.019 120.362 121.223 0.263 0.000 2.447 292 L HA -0.140 4.200 4.340 0.001 0.000 0.225 292 L C 1.370 178.283 176.870 0.071 0.000 1.148 292 L CA 0.697 55.562 54.840 0.043 0.000 0.808 292 L CB -0.452 41.408 42.059 -0.332 0.000 0.928 292 L HN 0.497 nan 8.230 nan 0.000 0.448 293 H N -2.803 116.457 119.070 0.317 0.000 2.581 293 H HA 0.180 4.737 4.556 0.002 0.000 0.275 293 H C 0.179 175.616 175.328 0.181 0.000 1.126 293 H CA -0.218 55.924 56.048 0.157 0.000 1.097 293 H CB 0.151 29.962 29.762 0.082 0.000 1.626 293 H HN 0.204 nan 8.280 nan 0.000 0.565 294 H N 2.241 121.496 119.070 0.308 0.000 2.652 294 H HA 0.040 4.597 4.556 0.001 0.000 0.349 294 H C -1.711 173.690 175.328 0.121 0.000 1.099 294 H CA -1.521 54.669 56.048 0.238 0.000 1.417 294 H CB 1.868 31.835 29.762 0.341 0.000 1.457 294 H HN -0.008 nan 8.280 nan 0.000 0.568 295 P HA -0.174 nan 4.420 nan 0.000 0.219 295 P C 1.173 178.502 177.300 0.048 0.000 1.144 295 P CA 1.062 64.092 63.100 -0.116 0.000 0.806 295 P CB -0.179 31.394 31.700 -0.211 0.000 0.771 296 W N -0.901 120.401 121.300 0.003 0.000 2.468 296 W HA -0.059 4.602 4.660 0.001 0.000 0.262 296 W C 0.609 176.839 176.519 -0.482 0.000 1.241 296 W CA 1.076 58.260 57.345 -0.270 0.000 1.232 296 W CB -0.569 28.568 29.460 -0.537 0.000 1.124 296 W HN -0.127 nan 8.180 nan 0.000 0.597 297 F N -0.386 119.419 119.950 -0.241 0.000 2.698 297 F HA 0.379 4.906 4.527 0.001 0.000 0.304 297 F C 1.976 177.686 175.800 -0.150 0.000 1.108 297 F CA -0.072 57.657 58.000 -0.451 0.000 1.263 297 F CB -1.034 37.835 39.000 -0.218 0.000 1.013 297 F HN -0.095 nan 8.300 nan 0.000 0.532 298 A N 1.096 123.957 122.820 0.068 0.000 1.884 298 A HA -0.305 4.015 4.320 0.001 0.000 0.219 298 A C 2.207 179.919 177.584 0.213 0.000 1.197 298 A CA 2.405 54.508 52.037 0.111 0.000 0.637 298 A CB -0.881 18.147 19.000 0.048 0.000 0.827 298 A HN 0.569 nan 8.150 nan 0.000 0.450 299 E N -1.320 118.956 120.200 0.127 0.000 2.284 299 E HA -0.256 4.095 4.350 0.001 0.000 0.200 299 E C 1.487 178.239 176.600 0.252 0.000 1.008 299 E CA 1.596 58.087 56.400 0.152 0.000 0.829 299 E CB -0.653 29.102 29.700 0.092 0.000 0.744 299 E HN 0.862 nan 8.360 nan 0.000 0.491 300 Y N -0.620 119.653 120.300 -0.045 0.000 2.529 300 Y HA 0.035 4.586 4.550 0.001 0.000 0.290 300 Y C 0.250 176.006 175.900 -0.239 0.000 1.177 300 Y CA -0.574 57.347 58.100 -0.299 0.000 1.305 300 Y CB 0.200 38.180 38.460 -0.800 0.000 1.047 300 Y HN 0.012 nan 8.280 nan 0.000 0.522 301 Y N -1.864 118.504 120.300 0.113 0.000 2.730 301 Y HA 0.386 4.937 4.550 0.002 0.000 0.325 301 Y C 0.556 176.561 175.900 0.175 0.000 1.132 301 Y CA -1.545 56.634 58.100 0.132 0.000 1.206 301 Y CB 0.286 38.847 38.460 0.169 0.000 1.390 301 Y HN -0.047 nan 8.280 nan 0.000 0.555 302 H N 0.000 119.206 119.070 0.226 0.000 2.539 302 H HA 0.000 4.557 4.556 0.001 0.000 0.296 302 H CA 0.000 56.120 56.048 0.121 0.000 1.023 302 H CB 0.000 29.822 29.762 0.100 0.000 1.292 302 H HN 0.000 nan 8.280 nan 0.000 0.496