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 3don_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFAVIGNPI SHSLSPLMHH ANFQSLNLEN TYEAINVPVN QFQDIKKIIS DATA SEQUENCE EKSIDGFNVT IPHKERIIPY LDDINEQAKS VGAVNTVLVK DGKWIGYNTD DATA SEQUENCE GIGYVNGLKQ IYEGIEDAYI LILGAGGASK GIANELYKIV RPTLTVANRT DATA SEQUENCE MSRFNNWSLN INKINLSHAE SHLDEFDIII NTTPXXXXXX XDSVISLNRL DATA SEQUENCE ASHTLVSDIV YNPYKTPILI EAEQRGNPIY NGLDMFVHQG AESFKIWTNL DATA SEQUENCE EPDIKAMKNI VIQKLKGELL E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.913 176.300 -0.646 0.000 1.140 1 M CA 0.000 55.023 55.300 -0.461 0.000 0.988 1 M CB 0.000 32.300 32.600 -0.499 0.000 1.302 2 K N 1.618 121.526 120.400 -0.821 0.000 2.394 2 K HA 0.754 -15.943 4.320 -35.028 0.000 0.260 2 K C -1.754 174.296 176.600 -0.917 0.000 0.967 2 K CA -0.253 55.640 56.287 -0.657 0.000 0.855 2 K CB 1.488 33.767 32.500 -0.368 0.000 1.101 2 K HN 0.304 nan 8.250 nan 0.000 0.433 3 F N 0.887 120.684 119.950 -0.256 0.000 2.618 3 F HA 0.787 -15.657 4.527 -34.952 0.000 0.332 3 F C 0.078 175.520 175.800 -0.597 0.000 1.061 3 F CA -0.928 56.762 58.000 -0.516 0.000 0.974 3 F CB 1.939 40.614 39.000 -0.542 0.000 1.310 3 F HN 0.509 nan 8.300 nan 0.000 0.491 4 A N 0.179 122.623 122.820 -0.626 0.000 2.610 4 A HA 0.706 -15.991 4.320 -35.028 0.000 0.291 4 A C -2.208 175.103 177.584 -0.455 0.000 1.086 4 A CA -0.754 50.954 52.037 -0.549 0.000 0.677 4 A CB 1.586 20.432 19.000 -0.258 0.000 1.278 4 A HN 0.722 nan 8.150 nan 0.000 0.414 5 V N 2.339 122.188 119.914 -0.108 0.000 2.448 5 V HA 0.687 -16.210 4.120 -35.028 0.000 0.295 5 V C -0.535 175.660 176.094 0.169 0.000 1.025 5 V CA -0.530 61.890 62.300 0.200 0.000 0.859 5 V CB 1.051 33.131 31.823 0.429 0.000 0.988 5 V HN 1.025 nan 8.190 nan 0.000 0.431 6 I N 4.718 125.418 120.570 0.216 0.000 2.498 6 I HA 1.073 -15.774 4.170 -35.028 0.000 0.301 6 I C 0.154 176.458 176.117 0.311 0.000 0.984 6 I CA -0.095 61.330 61.300 0.207 0.000 1.204 6 I CB 1.806 39.889 38.000 0.138 0.000 1.362 6 I HN 0.795 nan 8.210 nan 0.000 0.471 7 G N 3.237 112.217 108.800 0.300 0.000 2.368 7 G HA2 0.360 -16.697 3.960 -35.028 0.000 0.293 7 G HA3 0.360 -16.697 3.960 -35.028 0.000 0.293 7 G C -2.362 172.594 174.900 0.093 0.000 1.467 7 G CA -0.939 44.250 45.100 0.149 0.000 0.804 7 G HN 0.885 nan 8.290 nan 0.000 0.535 8 N N 0.833 119.488 118.700 -0.075 0.000 2.572 8 N HA 0.597 -15.680 4.740 -35.028 0.000 0.287 8 N C -2.379 173.082 175.510 -0.081 0.000 1.136 8 N CA -0.940 52.093 53.050 -0.028 0.000 0.900 8 N CB 2.706 41.216 38.487 0.038 0.000 1.484 8 N HN 0.439 nan 8.380 nan 0.000 0.526 9 P HA 0.219 nan 4.420 nan 0.000 0.275 9 P C -0.050 177.233 177.300 -0.029 0.000 1.270 9 P CA -0.273 62.791 63.100 -0.059 0.000 0.791 9 P CB 1.214 32.838 31.700 -0.128 0.000 1.089 10 I N -1.063 119.502 120.570 -0.009 0.000 4.864 10 I HA -0.049 -16.896 4.170 -35.028 0.000 0.337 10 I C 1.817 177.978 176.117 0.072 0.000 1.283 10 I CA 0.728 62.059 61.300 0.052 0.000 1.350 10 I CB -0.531 37.520 38.000 0.086 0.000 1.412 10 I HN 0.313 nan 8.210 nan 0.000 0.487 11 S N -0.635 115.084 115.700 0.032 0.000 2.507 11 S HA -0.114 -16.661 4.470 -35.028 0.000 0.235 11 S C 1.597 176.321 174.600 0.206 0.000 0.988 11 S CA 1.087 59.341 58.200 0.091 0.000 0.944 11 S CB -0.645 62.593 63.200 0.064 0.000 0.762 11 S HN 0.483 nan 8.310 nan 0.000 0.526 12 H N 1.263 120.355 119.070 0.038 0.000 2.553 12 H HA 0.422 -16.040 4.556 -35.029 0.000 0.265 12 H C 0.806 176.155 175.328 0.035 0.000 0.964 12 H CA -0.389 55.672 56.048 0.022 0.000 1.156 12 H CB -0.326 29.433 29.762 -0.004 0.000 1.411 12 H HN 0.416 nan 8.280 nan 0.000 0.558 13 S N 0.584 116.401 115.700 0.194 0.000 2.537 13 S HA 0.039 -16.508 4.470 -35.028 0.000 0.286 13 S C 1.277 175.990 174.600 0.188 0.000 1.299 13 S CA -0.342 57.970 58.200 0.186 0.000 1.067 13 S CB 0.167 63.507 63.200 0.234 0.000 0.864 13 S HN 0.367 nan 8.310 nan 0.000 0.494 14 L N 4.454 125.797 121.223 0.199 0.000 2.607 14 L HA 0.094 -16.583 4.340 -35.028 0.000 0.228 14 L C 2.243 179.325 176.870 0.354 0.000 1.123 14 L CA -0.038 54.944 54.840 0.236 0.000 0.890 14 L CB -0.361 41.813 42.059 0.191 0.000 1.103 14 L HN 0.602 nan 8.230 nan 0.000 0.468 15 S N 1.207 117.162 115.700 0.424 0.000 2.359 15 S HA -0.084 -16.631 4.470 -35.028 0.000 0.224 15 S C -0.517 174.022 174.600 -0.102 0.000 1.035 15 S CA 1.503 59.849 58.200 0.244 0.000 1.018 15 S CB -0.702 62.721 63.200 0.372 0.000 0.876 15 S HN 0.304 nan 8.310 nan 0.000 0.448 16 P HA -0.046 nan 4.420 nan 0.000 0.217 16 P C 1.597 178.901 177.300 0.007 0.000 1.150 16 P CA 0.618 63.734 63.100 0.028 0.000 0.832 16 P CB -0.046 31.808 31.700 0.258 0.000 0.787 17 L N -1.334 119.910 121.223 0.034 0.000 2.017 17 L HA -0.100 -16.776 4.340 -35.028 0.000 0.208 17 L C 2.415 179.269 176.870 -0.027 0.000 1.073 17 L CA 1.875 56.733 54.840 0.029 0.000 0.745 17 L CB -1.018 41.067 42.059 0.043 0.000 0.894 17 L HN -0.138 nan 8.230 nan 0.000 0.432 18 M N -1.407 118.130 119.600 -0.105 0.000 2.086 18 M HA -0.258 -16.795 4.480 -35.028 0.000 0.261 18 M C 2.208 178.220 176.300 -0.479 0.000 1.067 18 M CA 2.035 57.170 55.300 -0.275 0.000 1.116 18 M CB -0.296 32.087 32.600 -0.361 0.000 1.348 18 M HN 0.386 nan 8.290 nan 0.000 0.407 19 H N -1.881 116.872 119.070 -0.529 0.000 2.423 19 H HA -0.173 -16.660 4.556 -35.072 0.000 0.297 19 H C 1.925 176.710 175.328 -0.906 0.000 1.075 19 H CA 1.999 57.568 56.048 -0.799 0.000 1.342 19 H CB -0.233 28.942 29.762 -0.978 0.000 1.395 19 H HN 0.562 nan 8.280 nan 0.000 0.530 20 H N 0.175 119.005 119.070 -0.400 0.000 2.353 20 H HA -0.079 -16.537 4.556 -35.024 0.000 0.300 20 H C 2.223 177.464 175.328 -0.145 0.000 1.090 20 H CA 1.532 57.488 56.048 -0.154 0.000 1.327 20 H CB -0.184 29.587 29.762 0.015 0.000 1.383 20 H HN 0.359 nan 8.280 nan 0.000 0.508 21 A N 0.119 122.828 122.820 -0.186 0.000 1.933 21 A HA -0.220 -16.916 4.320 -35.028 0.000 0.218 21 A C 2.314 179.738 177.584 -0.267 0.000 1.175 21 A CA 1.775 53.691 52.037 -0.202 0.000 0.628 21 A CB -0.674 18.238 19.000 -0.146 0.000 0.814 21 A HN 0.618 nan 8.150 nan 0.000 0.444 22 N N -0.619 117.840 118.700 -0.402 0.000 2.106 22 N HA -0.097 -16.374 4.740 -35.028 0.000 0.188 22 N C 1.475 176.851 175.510 -0.225 0.000 1.029 22 N CA 1.809 54.603 53.050 -0.427 0.000 0.848 22 N CB -0.528 37.540 38.487 -0.698 0.000 1.007 22 N HN 0.533 nan 8.380 nan 0.000 0.423 23 F N 0.693 120.535 119.950 -0.180 0.000 2.120 23 F HA -0.253 -16.796 4.527 -35.116 0.000 0.300 23 F C 2.525 178.252 175.800 -0.120 0.000 1.095 23 F CA 0.917 58.867 58.000 -0.084 0.000 1.249 23 F CB -0.239 38.753 39.000 -0.012 0.000 0.995 23 F HN 0.198 nan 8.300 nan 0.000 0.480 24 Q N -0.302 119.477 119.800 -0.034 0.000 2.050 24 Q HA -0.204 -16.881 4.340 -35.028 0.000 0.202 24 Q C 2.409 178.386 176.000 -0.038 0.000 0.980 24 Q CA 1.740 57.494 55.803 -0.080 0.000 0.840 24 Q CB -0.433 28.202 28.738 -0.172 0.000 0.898 24 Q HN 0.294 nan 8.270 nan 0.000 0.424 25 S N 0.437 116.101 115.700 -0.059 0.000 2.399 25 S HA -0.064 -16.611 4.470 -35.028 0.000 0.231 25 S C 1.678 176.270 174.600 -0.013 0.000 1.022 25 S CA 0.802 58.973 58.200 -0.048 0.000 0.983 25 S CB 0.009 63.158 63.200 -0.084 0.000 0.803 25 S HN 0.302 nan 8.310 nan 0.000 0.480 26 L N 1.347 122.579 121.223 0.015 0.000 2.607 26 L HA 0.257 -16.420 4.340 -35.028 0.000 0.228 26 L C 0.068 176.984 176.870 0.076 0.000 1.123 26 L CA -0.121 54.756 54.840 0.061 0.000 0.890 26 L CB -0.403 41.724 42.059 0.114 0.000 1.103 26 L HN 0.275 nan 8.230 nan 0.000 0.468 27 N N 1.169 119.903 118.700 0.057 0.000 2.714 27 N HA -0.189 -16.466 4.740 -35.028 0.000 0.252 27 N C -0.432 175.112 175.510 0.056 0.000 1.014 27 N CA 0.809 53.888 53.050 0.048 0.000 0.735 27 N CB -1.552 36.955 38.487 0.034 0.000 0.924 27 N HN 0.351 nan 8.380 nan 0.000 0.540 28 L N 0.535 121.807 121.223 0.082 0.000 2.307 28 L HA 0.257 -16.420 4.340 -35.028 0.000 0.282 28 L C 0.939 177.777 176.870 -0.054 0.000 1.051 28 L CA -0.361 54.499 54.840 0.032 0.000 0.804 28 L CB 0.999 43.112 42.059 0.090 0.000 1.197 28 L HN 0.000 nan 8.230 nan 0.000 0.431 29 E N 3.281 123.434 120.200 -0.078 0.000 2.069 29 E HA 0.224 -16.443 4.350 -35.028 0.000 0.254 29 E C -0.869 175.630 176.600 -0.168 0.000 1.088 29 E CA -0.332 56.019 56.400 -0.081 0.000 1.017 29 E CB 0.284 29.961 29.700 -0.038 0.000 1.226 29 E HN 0.458 nan 8.360 nan 0.000 0.458 30 N N 1.035 119.532 118.700 -0.339 0.000 2.381 30 N HA 0.342 -15.935 4.740 -35.028 0.000 0.294 30 N C -0.402 175.000 175.510 -0.181 0.000 1.216 30 N CA -0.499 52.285 53.050 -0.443 0.000 0.803 30 N CB 1.876 39.745 38.487 -1.031 0.000 1.372 30 N HN 0.182 nan 8.380 nan 0.000 0.500 31 T N -2.273 112.260 114.554 -0.035 0.000 2.895 31 T HA 0.549 -16.118 4.350 -35.028 0.000 0.283 31 T C -0.986 174.002 174.700 0.480 0.000 1.014 31 T CA -0.600 61.622 62.100 0.203 0.000 1.037 31 T CB 1.249 70.160 68.868 0.072 0.000 1.006 31 T HN 0.459 nan 8.240 nan 0.000 0.468 32 Y N 0.602 121.171 120.300 0.448 0.000 2.331 32 Y HA 0.471 -16.008 4.550 -35.047 0.000 0.326 32 Y C -0.772 175.257 175.900 0.215 0.000 1.020 32 Y CA -0.690 57.632 58.100 0.369 0.000 1.136 32 Y CB 1.380 40.082 38.460 0.404 0.000 1.157 32 Y HN 0.813 nan 8.280 nan 0.000 0.444 33 E N 4.003 124.324 120.200 0.202 0.000 2.238 33 E HA 0.647 -16.020 4.350 -35.028 0.000 0.267 33 E C -1.122 175.566 176.600 0.148 0.000 0.887 33 E CA -1.317 55.187 56.400 0.174 0.000 0.769 33 E CB 1.967 31.702 29.700 0.059 0.000 1.187 33 E HN 0.713 nan 8.360 nan 0.000 0.416 34 A N 3.732 126.662 122.820 0.183 0.000 2.451 34 A HA 0.277 -16.420 4.320 -35.028 0.000 0.266 34 A C -0.171 177.459 177.584 0.077 0.000 1.119 34 A CA 0.027 52.155 52.037 0.152 0.000 0.786 34 A CB -0.308 18.787 19.000 0.159 0.000 1.061 34 A HN 0.563 nan 8.150 nan 0.000 0.503 35 I N 3.147 123.748 120.570 0.052 0.000 2.354 35 I HA 0.119 -16.728 4.170 -35.028 0.000 0.286 35 I C 0.018 176.162 176.117 0.045 0.000 1.007 35 I CA -0.661 60.646 61.300 0.012 0.000 1.167 35 I CB 1.366 39.328 38.000 -0.064 0.000 1.320 35 I HN 0.697 nan 8.210 nan 0.000 0.458 36 N N 6.373 125.099 118.700 0.043 0.000 2.431 36 N HA 0.177 -16.100 4.740 -35.028 0.000 0.265 36 N C -1.003 174.550 175.510 0.072 0.000 1.184 36 N CA 0.087 53.174 53.050 0.062 0.000 0.943 36 N CB 0.762 39.274 38.487 0.042 0.000 1.080 36 N HN 0.296 nan 8.380 nan 0.000 0.477 37 V N 6.339 126.340 119.914 0.145 0.000 2.327 37 V HA 0.362 -16.535 4.120 -35.028 0.000 0.272 37 V C -2.144 174.116 176.094 0.277 0.000 1.019 37 V CA -1.720 60.683 62.300 0.172 0.000 0.814 37 V CB 1.160 33.070 31.823 0.144 0.000 1.040 37 V HN 0.663 nan 8.190 nan 0.000 0.440 38 P HA 0.061 nan 4.420 nan 0.000 0.266 38 P C 1.311 178.741 177.300 0.217 0.000 1.195 38 P CA 0.255 63.451 63.100 0.160 0.000 0.768 38 P CB 0.975 32.729 31.700 0.090 0.000 0.838 39 V N 2.984 123.027 119.914 0.215 0.000 2.317 39 V HA -0.329 -17.226 4.120 -35.028 0.000 0.251 39 V C 1.910 178.101 176.094 0.161 0.000 1.065 39 V CA 2.721 65.137 62.300 0.194 0.000 1.049 39 V CB -1.638 30.252 31.823 0.110 0.000 0.651 39 V HN 0.718 nan 8.190 nan 0.000 0.450 40 N N 0.048 118.815 118.700 0.113 0.000 2.453 40 N HA -0.191 -16.468 4.740 -35.028 0.000 0.183 40 N C 1.560 177.117 175.510 0.079 0.000 1.041 40 N CA 1.051 54.152 53.050 0.086 0.000 0.900 40 N CB -0.239 38.282 38.487 0.057 0.000 0.961 40 N HN 0.595 nan 8.380 nan 0.000 0.443 41 Q N -1.248 118.605 119.800 0.087 0.000 2.319 41 Q HA 0.124 -16.553 4.340 -35.028 0.000 0.209 41 Q C 0.575 176.583 176.000 0.012 0.000 0.884 41 Q CA -0.183 55.643 55.803 0.039 0.000 0.938 41 Q CB 0.054 28.803 28.738 0.019 0.000 1.098 41 Q HN 0.381 nan 8.270 nan 0.000 0.517 42 F N 3.336 123.235 119.950 -0.085 0.000 2.293 42 F HA -0.185 -16.676 4.527 -35.030 0.000 0.300 42 F C 2.532 178.203 175.800 -0.215 0.000 1.086 42 F CA 1.283 59.167 58.000 -0.193 0.000 1.375 42 F CB 0.241 39.111 39.000 -0.217 0.000 1.045 42 F HN 0.095 nan 8.300 nan 0.000 0.516 43 Q N -0.370 119.461 119.800 0.053 0.000 2.297 43 Q HA -0.208 -16.885 4.340 -35.028 0.000 0.208 43 Q C 0.465 176.413 176.000 -0.085 0.000 0.981 43 Q CA 1.732 57.582 55.803 0.079 0.000 0.876 43 Q CB -0.871 27.951 28.738 0.139 0.000 0.921 43 Q HN 0.375 nan 8.270 nan 0.000 0.446 44 D N 0.466 120.765 120.400 -0.168 0.000 2.325 44 D HA 0.074 -16.303 4.640 -35.028 0.000 0.225 44 D C 1.473 177.594 176.300 -0.299 0.000 1.096 44 D CA -0.193 53.698 54.000 -0.181 0.000 0.844 44 D CB 0.004 40.736 40.800 -0.113 0.000 0.925 44 D HN 0.180 nan 8.370 nan 0.000 0.513 45 I N 1.584 121.817 120.570 -0.562 0.000 2.185 45 I HA -0.323 -17.169 4.170 -35.028 0.000 0.246 45 I C 1.889 177.868 176.117 -0.230 0.000 1.088 45 I CA 1.670 62.616 61.300 -0.590 0.000 1.347 45 I CB 0.066 37.346 38.000 -1.201 0.000 1.041 45 I HN -0.150 nan 8.210 nan 0.000 0.415 46 K N -0.017 120.193 120.400 -0.318 0.000 2.063 46 K HA -0.258 -16.955 4.320 -35.028 0.000 0.208 46 K C 2.267 178.821 176.600 -0.077 0.000 1.048 46 K CA 1.787 57.888 56.287 -0.310 0.000 0.928 46 K CB -0.298 31.878 32.500 -0.540 0.000 0.713 46 K HN 0.340 nan 8.250 nan 0.000 0.442 47 K N 1.347 121.679 120.400 -0.112 0.000 2.026 47 K HA -0.117 -16.814 4.320 -35.028 0.000 0.208 47 K C 2.083 178.646 176.600 -0.063 0.000 1.048 47 K CA 1.158 57.401 56.287 -0.073 0.000 0.929 47 K CB -0.074 32.377 32.500 -0.081 0.000 0.713 47 K HN 0.041 nan 8.250 nan 0.000 0.439 48 I N 1.202 121.713 120.570 -0.098 0.000 2.163 48 I HA -0.317 -17.164 4.170 -35.028 0.000 0.243 48 I C 2.174 178.222 176.117 -0.115 0.000 1.085 48 I CA 0.956 62.187 61.300 -0.114 0.000 1.347 48 I CB -0.266 37.635 38.000 -0.165 0.000 1.044 48 I HN 0.222 nan 8.210 nan 0.000 0.408 49 I N 0.101 120.612 120.570 -0.097 0.000 2.233 49 I HA -0.173 -17.020 4.170 -35.028 0.000 0.243 49 I C 2.674 178.783 176.117 -0.012 0.000 1.093 49 I CA 1.376 62.599 61.300 -0.129 0.000 1.380 49 I CB -1.139 36.724 38.000 -0.228 0.000 1.067 49 I HN 0.143 nan 8.210 nan 0.000 0.413 50 S N 0.513 116.270 115.700 0.095 0.000 2.382 50 S HA -0.179 -16.726 4.470 -35.028 0.000 0.228 50 S C 1.832 176.437 174.600 0.009 0.000 1.027 50 S CA 1.131 59.382 58.200 0.085 0.000 0.991 50 S CB -0.219 63.032 63.200 0.085 0.000 0.823 50 S HN 0.449 nan 8.310 nan 0.000 0.469 51 E N 0.942 121.132 120.200 -0.017 0.000 2.153 51 E HA -0.133 -16.799 4.350 -35.028 0.000 0.194 51 E C 1.375 177.948 176.600 -0.046 0.000 0.988 51 E CA 0.836 57.216 56.400 -0.034 0.000 0.811 51 E CB 0.020 29.696 29.700 -0.041 0.000 0.746 51 E HN 0.461 nan 8.360 nan 0.000 0.466 52 K N -0.052 120.310 120.400 -0.063 0.000 2.417 52 K HA 0.171 -16.525 4.320 -35.028 0.000 0.196 52 K C 0.307 176.851 176.600 -0.093 0.000 1.023 52 K CA 0.116 56.355 56.287 -0.080 0.000 1.122 52 K CB 0.800 33.241 32.500 -0.099 0.000 0.850 52 K HN -0.172 nan 8.250 nan 0.000 0.521 53 S N 0.889 116.543 115.700 -0.076 0.000 3.614 53 S HA -0.146 -16.693 4.470 -35.028 0.000 0.360 53 S C 0.142 174.654 174.600 -0.147 0.000 1.023 53 S CA 0.226 58.373 58.200 -0.087 0.000 1.114 53 S CB -1.714 61.434 63.200 -0.088 0.000 0.907 53 S HN 0.396 nan 8.310 nan 0.000 0.470 54 I N 1.569 122.048 120.570 -0.152 0.000 2.441 54 I HA 0.122 -16.725 4.170 -35.028 0.000 0.287 54 I C 1.251 177.235 176.117 -0.222 0.000 1.049 54 I CA -0.113 61.049 61.300 -0.230 0.000 1.381 54 I CB 0.702 38.568 38.000 -0.223 0.000 1.409 54 I HN 0.130 nan 8.210 nan 0.000 0.523 55 D N 4.797 124.972 120.400 -0.375 0.000 2.348 55 D HA 0.166 -16.211 4.640 -35.028 0.000 0.211 55 D C 0.674 176.785 176.300 -0.315 0.000 0.998 55 D CA 0.466 54.268 54.000 -0.330 0.000 0.873 55 D CB 0.722 41.242 40.800 -0.466 0.000 0.925 55 D HN 0.725 nan 8.370 nan 0.000 0.524 56 G N 0.704 109.260 108.800 -0.406 0.000 2.473 56 G HA2 0.428 -16.629 3.960 -35.028 0.000 0.298 56 G HA3 0.428 -16.629 3.960 -35.028 0.000 0.298 56 G C -1.749 172.831 174.900 -0.533 0.000 1.575 56 G CA -0.999 43.685 45.100 -0.693 0.000 0.846 56 G HN 0.030 nan 8.290 nan 0.000 0.585 57 F N -1.012 118.766 119.950 -0.287 0.000 2.628 57 F HA 0.665 -15.825 4.527 -35.028 0.000 0.309 57 F C -0.656 175.333 175.800 0.314 0.000 1.108 57 F CA -1.581 56.341 58.000 -0.129 0.000 0.971 57 F CB 0.830 39.697 39.000 -0.222 0.000 1.279 57 F HN 0.457 nan 8.300 nan 0.000 0.441 58 N N 0.546 119.539 118.700 0.488 0.000 2.467 58 N HA 0.658 -15.619 4.740 -35.028 0.000 0.262 58 N C -1.481 174.277 175.510 0.413 0.000 1.234 58 N CA -0.640 52.666 53.050 0.426 0.000 0.952 58 N CB 1.713 40.480 38.487 0.466 0.000 1.158 58 N HN 0.482 nan 8.380 nan 0.000 0.463 59 V N 0.413 120.531 119.914 0.340 0.000 2.525 59 V HA 0.426 -16.471 4.120 -35.028 0.000 0.299 59 V C 0.156 176.410 176.094 0.266 0.000 1.034 59 V CA -0.597 61.912 62.300 0.348 0.000 0.863 59 V CB 1.387 33.416 31.823 0.343 0.000 0.999 59 V HN 0.731 nan 8.190 nan 0.000 0.423 60 T N 3.853 118.549 114.554 0.237 0.000 2.678 60 T HA 0.646 -16.021 4.350 -35.028 0.000 0.260 60 T C -0.121 174.607 174.700 0.046 0.000 0.932 60 T CA -0.670 61.521 62.100 0.151 0.000 1.043 60 T CB 1.066 70.028 68.868 0.156 0.000 1.413 60 T HN 0.398 nan 8.240 nan 0.000 0.568 61 I N 3.204 123.763 120.570 -0.017 0.000 2.648 61 I HA 0.222 -16.625 4.170 -35.028 0.000 0.284 61 I C -1.615 174.318 176.117 -0.307 0.000 1.153 61 I CA -1.360 59.869 61.300 -0.119 0.000 1.426 61 I CB 1.043 38.999 38.000 -0.073 0.000 1.381 61 I HN 0.472 nan 8.210 nan 0.000 0.571 62 P HA 0.192 nan 4.420 nan 0.000 0.263 62 P C -0.088 177.032 177.300 -0.300 0.000 1.821 62 P CA 0.062 62.957 63.100 -0.341 0.000 1.186 62 P CB 0.197 31.740 31.700 -0.262 0.000 1.623 63 H N -0.501 118.518 119.070 -0.084 0.000 2.755 63 H HA 0.249 -16.213 4.556 -35.030 0.000 0.273 63 H C 1.432 176.752 175.328 -0.012 0.000 1.055 63 H CA -0.165 55.780 56.048 -0.171 0.000 1.191 63 H CB 0.380 30.059 29.762 -0.138 0.000 1.536 63 H HN 0.221 nan 8.280 nan 0.000 0.529 64 K N 0.882 121.353 120.400 0.119 0.000 2.211 64 K HA -0.143 -16.840 4.320 -35.028 0.000 0.204 64 K C 1.027 177.695 176.600 0.112 0.000 1.047 64 K CA 1.370 57.734 56.287 0.128 0.000 0.935 64 K CB 0.377 32.935 32.500 0.098 0.000 0.728 64 K HN 0.294 nan 8.250 nan 0.000 0.452 65 E N 0.321 120.568 120.200 0.078 0.000 2.162 65 E HA 0.042 -16.625 4.350 -35.028 0.000 0.193 65 E C 1.876 178.538 176.600 0.104 0.000 0.953 65 E CA 0.189 56.634 56.400 0.075 0.000 0.849 65 E CB -0.028 29.696 29.700 0.041 0.000 0.810 65 E HN 0.108 nan 8.360 nan 0.000 0.470 66 R N 0.584 121.119 120.500 0.058 0.000 2.139 66 R HA -0.157 -16.834 4.340 -35.028 0.000 0.243 66 R C 2.093 178.575 176.300 0.304 0.000 1.145 66 R CA 1.056 57.177 56.100 0.034 0.000 0.976 66 R CB -0.286 29.809 30.300 -0.340 0.000 0.866 66 R HN 0.183 nan 8.270 nan 0.000 0.449 67 I N 0.890 121.682 120.570 0.370 0.000 2.361 67 I HA -0.233 -17.080 4.170 -35.028 0.000 0.251 67 I C 1.732 178.182 176.117 0.555 0.000 1.133 67 I CA 1.255 62.937 61.300 0.638 0.000 1.413 67 I CB -0.020 38.314 38.000 0.556 0.000 1.073 67 I HN 0.196 nan 8.210 nan 0.000 0.424 68 I N 1.306 122.082 120.570 0.343 0.000 2.118 68 I HA -0.243 -17.090 4.170 -35.028 0.000 0.241 68 I C -0.324 175.902 176.117 0.181 0.000 1.070 68 I CA 1.466 62.901 61.300 0.225 0.000 1.327 68 I CB -2.006 36.073 38.000 0.131 0.000 1.034 68 I HN 0.205 nan 8.210 nan 0.000 0.405 69 P HA -0.189 nan 4.420 nan 0.000 0.222 69 P C 0.931 178.129 177.300 -0.170 0.000 1.142 69 P CA 1.602 64.664 63.100 -0.064 0.000 0.788 69 P CB -0.170 31.419 31.700 -0.184 0.000 0.767 70 Y N -1.911 118.467 120.300 0.131 0.000 2.457 70 Y HA 0.166 -16.301 4.550 -35.028 0.000 0.263 70 Y C 1.269 177.228 175.900 0.099 0.000 1.164 70 Y CA -0.333 57.809 58.100 0.069 0.000 1.274 70 Y CB -0.276 38.241 38.460 0.094 0.000 1.097 70 Y HN -0.136 nan 8.280 nan 0.000 0.523 71 L N 0.468 121.853 121.223 0.270 0.000 2.399 71 L HA 0.138 -16.539 4.340 -35.028 0.000 0.266 71 L C 0.757 177.703 176.870 0.127 0.000 1.114 71 L CA -0.286 54.710 54.840 0.260 0.000 0.804 71 L CB 0.816 43.005 42.059 0.217 0.000 1.146 71 L HN 0.129 nan 8.230 nan 0.000 0.451 72 D N -0.185 120.296 120.400 0.135 0.000 2.240 72 D HA 0.017 -16.360 4.640 -35.028 0.000 0.206 72 D C 0.054 176.382 176.300 0.047 0.000 0.963 72 D CA 1.097 55.139 54.000 0.069 0.000 0.863 72 D CB 0.571 41.419 40.800 0.080 0.000 0.973 72 D HN 0.483 nan 8.370 nan 0.000 0.501 73 D N -0.778 119.651 120.400 0.048 0.000 2.639 73 D HA 0.440 -15.937 4.640 -35.028 0.000 0.271 73 D C -1.566 174.708 176.300 -0.043 0.000 1.254 73 D CA -0.627 53.371 54.000 -0.003 0.000 0.810 73 D CB 2.450 43.243 40.800 -0.011 0.000 1.351 73 D HN -0.096 nan 8.370 nan 0.000 0.427 74 I N 1.685 122.199 120.570 -0.094 0.000 2.743 74 I HA 0.317 -16.530 4.170 -35.028 0.000 0.292 74 I C -1.112 174.899 176.117 -0.177 0.000 1.343 74 I CA -0.698 60.515 61.300 -0.146 0.000 1.038 74 I CB 1.588 39.553 38.000 -0.059 0.000 1.311 74 I HN 0.448 nan 8.210 nan 0.000 0.426 75 N N 5.958 124.496 118.700 -0.270 0.000 2.347 75 N HA 0.128 -16.149 4.740 -35.028 0.000 0.253 75 N C 0.378 175.835 175.510 -0.088 0.000 1.274 75 N CA -0.015 52.926 53.050 -0.181 0.000 0.941 75 N CB 0.561 38.931 38.487 -0.196 0.000 1.200 75 N HN 0.524 nan 8.380 nan 0.000 0.514 76 E N 0.057 120.227 120.200 -0.050 0.000 2.107 76 E HA -0.139 -16.806 4.350 -35.028 0.000 0.191 76 E C 1.628 178.206 176.600 -0.036 0.000 0.982 76 E CA 1.117 57.495 56.400 -0.037 0.000 0.809 76 E CB -0.223 29.462 29.700 -0.024 0.000 0.756 76 E HN 0.660 nan 8.360 nan 0.000 0.459 77 Q N 0.424 120.213 119.800 -0.019 0.000 2.096 77 Q HA -0.127 -16.804 4.340 -35.028 0.000 0.204 77 Q C 2.106 178.092 176.000 -0.023 0.000 0.982 77 Q CA 1.824 57.618 55.803 -0.014 0.000 0.850 77 Q CB -0.191 28.559 28.738 0.020 0.000 0.901 77 Q HN 0.228 nan 8.270 nan 0.000 0.422 78 A N 1.093 123.900 122.820 -0.021 0.000 1.898 78 A HA -0.132 -16.829 4.320 -35.028 0.000 0.214 78 A C 1.892 179.459 177.584 -0.029 0.000 1.183 78 A CA 1.071 53.098 52.037 -0.018 0.000 0.622 78 A CB -0.179 18.810 19.000 -0.018 0.000 0.824 78 A HN 0.125 nan 8.150 nan 0.000 0.444 79 K N -0.208 120.168 120.400 -0.040 0.000 2.057 79 K HA -0.131 -16.828 4.320 -35.028 0.000 0.207 79 K C 2.424 178.991 176.600 -0.055 0.000 1.049 79 K CA 1.388 57.651 56.287 -0.040 0.000 0.931 79 K CB -0.249 32.227 32.500 -0.041 0.000 0.714 79 K HN 0.454 nan 8.250 nan 0.000 0.440 80 S N 0.955 116.613 115.700 -0.071 0.000 2.365 80 S HA -0.129 -16.676 4.470 -35.028 0.000 0.225 80 S C 1.968 176.486 174.600 -0.136 0.000 1.039 80 S CA 1.737 59.872 58.200 -0.109 0.000 1.033 80 S CB -0.179 62.948 63.200 -0.122 0.000 0.887 80 S HN 0.270 nan 8.310 nan 0.000 0.447 81 V N -1.856 117.992 119.914 -0.110 0.000 3.506 81 V HA 0.509 -16.388 4.120 -35.028 0.000 0.263 81 V C 1.428 177.484 176.094 -0.064 0.000 1.203 81 V CA 0.764 62.998 62.300 -0.109 0.000 1.133 81 V CB -0.864 30.905 31.823 -0.090 0.000 0.802 81 V HN 0.765 nan 8.190 nan 0.000 0.459 82 G N -0.193 108.581 108.800 -0.043 0.000 2.176 82 G HA2 0.132 -16.925 3.960 -35.028 0.000 0.252 82 G HA3 0.132 -16.925 3.960 -35.028 0.000 0.252 82 G C 0.120 175.024 174.900 0.007 0.000 1.024 82 G CA 0.295 45.384 45.100 -0.018 0.000 0.755 82 G HN 1.949 nan 8.290 nan 0.000 0.507 83 A N -1.330 121.499 122.820 0.014 0.000 2.520 83 A HA 0.835 -15.862 4.320 -35.028 0.000 0.298 83 A C -0.709 176.908 177.584 0.055 0.000 1.051 83 A CA -0.230 51.831 52.037 0.041 0.000 0.690 83 A CB 2.236 21.256 19.000 0.035 0.000 1.281 83 A HN 1.279 nan 8.150 nan 0.000 0.402 84 V N 3.223 123.189 119.914 0.087 0.000 2.448 84 V HA 0.340 -16.557 4.120 -35.028 0.000 0.295 84 V C 0.501 176.670 176.094 0.125 0.000 1.025 84 V CA -0.240 62.120 62.300 0.100 0.000 0.859 84 V CB 1.647 33.538 31.823 0.114 0.000 0.988 84 V HN 1.031 nan 8.190 nan 0.000 0.431 85 N N 2.272 121.042 118.700 0.117 0.000 2.220 85 N HA 0.068 -16.209 4.740 -35.028 0.000 0.195 85 N C 0.044 175.636 175.510 0.137 0.000 1.123 85 N CA -0.116 53.018 53.050 0.139 0.000 0.874 85 N CB 1.184 39.748 38.487 0.129 0.000 0.995 85 N HN 0.530 nan 8.380 nan 0.000 0.498 86 T N 0.687 115.304 114.554 0.105 0.000 2.991 86 T HA 0.463 -16.204 4.350 -35.028 0.000 0.303 86 T C -1.206 173.532 174.700 0.064 0.000 1.015 86 T CA -0.473 61.679 62.100 0.086 0.000 1.007 86 T CB 2.425 71.281 68.868 -0.020 0.000 1.034 86 T HN -0.133 nan 8.240 nan 0.000 0.446 87 V N 3.911 123.744 119.914 -0.135 0.000 2.540 87 V HA 0.616 -16.281 4.120 -35.028 0.000 0.302 87 V C -0.780 175.251 176.094 -0.105 0.000 1.035 87 V CA -0.912 61.169 62.300 -0.364 0.000 0.873 87 V CB 1.915 32.989 31.823 -1.249 0.000 0.992 87 V HN 0.729 nan 8.190 nan 0.000 0.428 88 L N 6.080 127.371 121.223 0.114 0.000 2.296 88 L HA 0.679 -15.998 4.340 -35.028 0.000 0.286 88 L C -0.521 176.380 176.870 0.053 0.000 1.023 88 L CA 0.016 54.981 54.840 0.208 0.000 0.812 88 L CB 1.755 44.034 42.059 0.367 0.000 1.223 88 L HN 0.440 nan 8.230 nan 0.000 0.421 89 V N 5.063 124.967 119.914 -0.018 0.000 2.318 89 V HA 0.498 -16.399 4.120 -35.028 0.000 0.271 89 V C -0.259 175.891 176.094 0.095 0.000 1.030 89 V CA -0.551 61.768 62.300 0.031 0.000 0.844 89 V CB 0.891 32.693 31.823 -0.034 0.000 1.015 89 V HN 0.727 nan 8.190 nan 0.000 0.460 90 K N 3.799 124.286 120.400 0.145 0.000 2.604 90 K HA 0.416 -16.281 4.320 -35.028 0.000 0.247 90 K C -0.253 176.414 176.600 0.112 0.000 0.956 90 K CA -0.269 56.087 56.287 0.115 0.000 0.896 90 K CB 0.605 33.178 32.500 0.122 0.000 1.131 90 K HN 0.573 nan 8.250 nan 0.000 0.440 91 D N 4.048 124.499 120.400 0.085 0.000 2.689 91 D HA -0.202 -16.579 4.640 -35.028 0.000 0.237 91 D C 0.683 177.040 176.300 0.095 0.000 1.148 91 D CA 1.792 55.835 54.000 0.073 0.000 0.656 91 D CB -1.148 39.687 40.800 0.058 0.000 1.050 91 D HN 1.062 nan 8.370 nan 0.000 0.426 92 G N -0.979 107.902 108.800 0.134 0.000 2.220 92 G HA2 -0.388 -17.445 3.960 -35.028 0.000 0.269 92 G HA3 -0.388 -17.445 3.960 -35.028 0.000 0.269 92 G C 0.448 175.494 174.900 0.242 0.000 0.977 92 G CA 0.896 46.106 45.100 0.183 0.000 0.634 92 G HN 0.393 nan 8.290 nan 0.000 0.539 93 K N -0.372 120.163 120.400 0.224 0.000 2.218 93 K HA 0.351 -16.346 4.320 -35.028 0.000 0.276 93 K C -0.491 176.378 176.600 0.449 0.000 1.022 93 K CA -0.463 55.971 56.287 0.245 0.000 0.946 93 K CB 0.781 33.375 32.500 0.157 0.000 1.000 93 K HN 0.183 nan 8.250 nan 0.000 0.468 94 W N 3.575 124.922 121.300 0.078 0.000 2.329 94 W HA 0.321 -16.028 4.660 -35.016 0.000 0.312 94 W C -0.347 176.210 176.519 0.065 0.000 1.054 94 W CA -0.759 56.642 57.345 0.094 0.000 1.245 94 W CB 0.477 30.014 29.460 0.129 0.000 1.255 94 W HN 0.180 nan 8.180 nan 0.000 0.436 95 I N 3.399 124.103 120.570 0.222 0.000 2.389 95 I HA 0.417 -16.430 4.170 -35.028 0.000 0.288 95 I C 0.730 176.849 176.117 0.003 0.000 0.999 95 I CA -1.017 60.337 61.300 0.090 0.000 1.129 95 I CB 0.818 38.892 38.000 0.123 0.000 1.288 95 I HN 0.461 nan 8.210 nan 0.000 0.444 96 G N 5.992 114.706 108.800 -0.144 0.000 2.338 96 G HA2 0.557 -16.500 3.960 -35.028 0.000 0.298 96 G HA3 0.557 -16.500 3.960 -35.028 0.000 0.298 96 G C -1.332 173.307 174.900 -0.435 0.000 1.140 96 G CA -0.081 44.934 45.100 -0.142 0.000 0.860 96 G HN 0.430 nan 8.290 nan 0.000 0.470 97 Y N 0.477 120.772 120.300 -0.008 0.000 2.633 97 Y HA 0.531 -15.921 4.550 -35.004 0.000 0.339 97 Y C 0.137 176.027 175.900 -0.018 0.000 1.045 97 Y CA -1.247 56.839 58.100 -0.024 0.000 1.098 97 Y CB 2.621 41.042 38.460 -0.064 0.000 1.296 97 Y HN 0.457 nan 8.280 nan 0.000 0.494 98 N N 0.321 119.110 118.700 0.148 0.000 2.549 98 N HA 0.113 -16.164 4.740 -35.028 0.000 0.281 98 N C -0.380 175.170 175.510 0.066 0.000 1.084 98 N CA -0.154 52.948 53.050 0.086 0.000 0.862 98 N CB 1.439 39.959 38.487 0.054 0.000 1.333 98 N HN 0.838 nan 8.380 nan 0.000 0.523 99 T N -0.924 113.656 114.554 0.043 0.000 3.122 99 T HA 0.143 -16.523 4.350 -35.028 0.000 0.250 99 T C 0.685 175.414 174.700 0.048 0.000 1.067 99 T CA 0.096 62.207 62.100 0.018 0.000 0.966 99 T CB 0.305 69.142 68.868 -0.051 0.000 1.002 99 T HN 0.170 nan 8.240 nan 0.000 0.542 100 D N 2.260 122.702 120.400 0.070 0.000 2.091 100 D HA 0.014 -16.363 4.640 -35.028 0.000 0.199 100 D C 2.361 178.730 176.300 0.116 0.000 0.980 100 D CA 1.530 55.590 54.000 0.099 0.000 0.831 100 D CB -0.715 40.142 40.800 0.095 0.000 0.987 100 D HN 0.554 nan 8.370 nan 0.000 0.460 101 G N 1.007 109.860 108.800 0.089 0.000 2.418 101 G HA2 -0.229 -17.286 3.960 -35.028 0.000 0.217 101 G HA3 -0.229 -17.286 3.960 -35.028 0.000 0.217 101 G C 1.655 176.633 174.900 0.130 0.000 1.158 101 G CA 0.414 45.575 45.100 0.102 0.000 0.771 101 G HN 0.238 nan 8.290 nan 0.000 0.545 102 I N 1.664 122.287 120.570 0.087 0.000 2.439 102 I HA 0.120 -16.727 4.170 -35.028 0.000 0.251 102 I C 2.656 178.812 176.117 0.064 0.000 1.139 102 I CA 1.348 62.689 61.300 0.068 0.000 1.438 102 I CB -0.572 37.453 38.000 0.042 0.000 1.085 102 I HN 0.078 nan 8.210 nan 0.000 0.427 103 G N -0.597 108.253 108.800 0.083 0.000 2.421 103 G HA2 -0.351 -17.408 3.960 -35.028 0.000 0.216 103 G HA3 -0.351 -17.408 3.960 -35.028 0.000 0.216 103 G C 1.711 176.645 174.900 0.056 0.000 1.171 103 G CA 1.026 46.182 45.100 0.093 0.000 0.775 103 G HN 0.479 nan 8.290 nan 0.000 0.543 104 Y N 1.311 121.630 120.300 0.032 0.000 2.053 104 Y HA -0.223 -16.689 4.550 -35.028 0.000 0.277 104 Y C 2.897 178.808 175.900 0.018 0.000 1.159 104 Y CA 2.128 60.245 58.100 0.029 0.000 1.125 104 Y CB -0.489 37.995 38.460 0.039 0.000 0.969 104 Y HN 0.037 nan 8.280 nan 0.000 0.492 105 V N 0.881 120.818 119.914 0.038 0.000 2.343 105 V HA -0.312 -17.209 4.120 -35.028 0.000 0.247 105 V C 2.070 178.080 176.094 -0.140 0.000 1.051 105 V CA 2.114 64.409 62.300 -0.009 0.000 1.036 105 V CB -0.801 31.083 31.823 0.101 0.000 0.654 105 V HN 0.444 nan 8.190 nan 0.000 0.451 106 N N 0.934 119.542 118.700 -0.153 0.000 2.166 106 N HA -0.104 -16.381 4.740 -35.028 0.000 0.186 106 N C 1.887 177.097 175.510 -0.500 0.000 1.019 106 N CA 1.538 54.447 53.050 -0.235 0.000 0.856 106 N CB -0.753 37.656 38.487 -0.130 0.000 0.993 106 N HN 0.501 nan 8.380 nan 0.000 0.426 107 G N 1.054 109.450 108.800 -0.673 0.000 2.433 107 G HA2 -0.206 -17.263 3.960 -35.028 0.000 0.216 107 G HA3 -0.206 -17.263 3.960 -35.028 0.000 0.216 107 G C 1.531 176.277 174.900 -0.257 0.000 1.186 107 G CA 0.633 45.395 45.100 -0.564 0.000 0.779 107 G HN 0.278 nan 8.290 nan 0.000 0.543 108 L N 0.706 121.753 121.223 -0.293 0.000 2.046 108 L HA 0.051 -16.626 4.340 -35.028 0.000 0.208 108 L C 2.685 179.454 176.870 -0.170 0.000 1.077 108 L CA 2.024 56.705 54.840 -0.264 0.000 0.747 108 L CB -0.572 41.319 42.059 -0.281 0.000 0.896 108 L HN 0.154 nan 8.230 nan 0.000 0.432 109 K N -0.803 119.520 120.400 -0.128 0.000 2.160 109 K HA -0.195 -16.892 4.320 -35.028 0.000 0.206 109 K C 1.870 178.433 176.600 -0.061 0.000 1.047 109 K CA 1.658 57.910 56.287 -0.059 0.000 0.930 109 K CB -0.097 32.369 32.500 -0.058 0.000 0.720 109 K HN 0.468 nan 8.250 nan 0.000 0.450 110 Q N -0.131 119.607 119.800 -0.103 0.000 2.424 110 Q HA -0.017 -16.694 4.340 -35.028 0.000 0.204 110 Q C 1.619 177.568 176.000 -0.086 0.000 0.933 110 Q CA 0.745 56.502 55.803 -0.076 0.000 0.929 110 Q CB 0.210 28.913 28.738 -0.059 0.000 1.037 110 Q HN 0.472 nan 8.270 nan 0.000 0.511 111 I N -5.121 115.365 120.570 -0.139 0.000 4.181 111 I HA 0.214 -16.633 4.170 -35.028 0.000 0.331 111 I C 0.129 176.173 176.117 -0.123 0.000 1.312 111 I CA -0.748 60.451 61.300 -0.168 0.000 1.146 111 I CB -0.079 37.745 38.000 -0.293 0.000 1.074 111 I HN -0.142 nan 8.210 nan 0.000 0.402 112 Y N 2.078 122.259 120.300 -0.198 0.000 2.335 112 Y HA 0.665 -15.803 4.550 -35.030 0.000 0.338 112 Y C -0.160 175.692 175.900 -0.080 0.000 0.977 112 Y CA -0.939 57.081 58.100 -0.132 0.000 1.114 112 Y CB 1.053 39.438 38.460 -0.125 0.000 1.182 112 Y HN 0.043 nan 8.280 nan 0.000 0.463 113 E N 3.701 123.566 120.200 -0.558 0.000 2.194 113 E HA 0.451 -16.216 4.350 -35.028 0.000 0.284 113 E C 0.326 176.731 176.600 -0.324 0.000 1.035 113 E CA 0.804 56.998 56.400 -0.343 0.000 0.836 113 E CB 0.673 30.205 29.700 -0.280 0.000 1.070 113 E HN 0.875 nan 8.360 nan 0.000 0.401 114 G N 4.524 113.292 108.800 -0.053 0.000 2.248 114 G HA2 -0.282 -17.339 3.960 -35.028 0.000 0.263 114 G HA3 -0.282 -17.339 3.960 -35.028 0.000 0.263 114 G C 0.724 175.771 174.900 0.244 0.000 1.082 114 G CA 0.285 45.414 45.100 0.048 0.000 0.863 114 G HN 0.698 nan 8.290 nan 0.000 0.495 115 I N -0.352 120.403 120.570 0.308 0.000 2.423 115 I HA -0.127 -16.974 4.170 -35.028 0.000 0.254 115 I C 2.423 178.590 176.117 0.083 0.000 1.151 115 I CA 2.171 63.613 61.300 0.237 0.000 1.421 115 I CB 0.028 38.111 38.000 0.137 0.000 1.079 115 I HN 0.626 nan 8.210 nan 0.000 0.431 116 E N 0.571 120.805 120.200 0.057 0.000 2.130 116 E HA -0.284 -16.951 4.350 -35.028 0.000 0.196 116 E C 0.949 177.533 176.600 -0.026 0.000 0.998 116 E CA 1.780 58.182 56.400 0.003 0.000 0.806 116 E CB 0.003 29.702 29.700 -0.001 0.000 0.738 116 E HN 0.538 nan 8.360 nan 0.000 0.459 117 D N -0.125 120.281 120.400 0.010 0.000 2.369 117 D HA 0.148 -16.229 4.640 -35.028 0.000 0.211 117 D C -0.209 176.061 176.300 -0.049 0.000 1.077 117 D CA 0.257 54.238 54.000 -0.031 0.000 0.842 117 D CB 0.571 41.385 40.800 0.023 0.000 0.947 117 D HN 0.182 nan 8.370 nan 0.000 0.509 118 A N 0.701 123.529 122.820 0.012 0.000 2.477 118 A HA 0.144 -16.553 4.320 -35.028 0.000 0.246 118 A C -0.608 176.906 177.584 -0.116 0.000 1.078 118 A CA 0.029 52.085 52.037 0.031 0.000 0.770 118 A CB -0.158 18.783 19.000 -0.100 0.000 1.011 118 A HN 0.056 nan 8.150 nan 0.000 0.494 119 Y N 2.131 122.504 120.300 0.122 0.000 2.452 119 Y HA 0.414 -16.052 4.550 -35.027 0.000 0.348 119 Y C 0.322 176.381 175.900 0.265 0.000 0.985 119 Y CA 0.188 58.391 58.100 0.173 0.000 1.214 119 Y CB 0.629 39.163 38.460 0.124 0.000 1.136 119 Y HN 0.431 nan 8.280 nan 0.000 0.523 120 I N 5.218 125.972 120.570 0.307 0.000 2.378 120 I HA 0.250 -16.597 4.170 -35.028 0.000 0.291 120 I C -1.011 175.136 176.117 0.050 0.000 0.992 120 I CA -1.019 60.374 61.300 0.154 0.000 1.154 120 I CB 1.734 39.760 38.000 0.043 0.000 1.315 120 I HN 0.361 nan 8.210 nan 0.000 0.448 121 L N 8.352 129.461 121.223 -0.191 0.000 2.307 121 L HA 0.612 -16.065 4.340 -35.028 0.000 0.284 121 L C -0.761 175.978 176.870 -0.218 0.000 1.023 121 L CA -0.079 54.470 54.840 -0.484 0.000 0.810 121 L CB 1.127 42.594 42.059 -0.985 0.000 1.231 121 L HN 0.378 nan 8.230 nan 0.000 0.423 122 I N 5.916 126.392 120.570 -0.156 0.000 2.404 122 I HA 0.357 -16.489 4.170 -35.028 0.000 0.293 122 I C -0.776 175.296 176.117 -0.075 0.000 0.992 122 I CA -0.693 60.559 61.300 -0.079 0.000 1.149 122 I CB 1.576 39.577 38.000 0.002 0.000 1.315 122 I HN 0.447 nan 8.210 nan 0.000 0.446 123 L N 5.816 127.001 121.223 -0.063 0.000 2.272 123 L HA 0.827 -15.850 4.340 -35.028 0.000 0.289 123 L C 0.480 177.334 176.870 -0.028 0.000 1.032 123 L CA -0.446 54.365 54.840 -0.047 0.000 0.810 123 L CB 1.083 43.112 42.059 -0.049 0.000 1.205 123 L HN 0.914 nan 8.230 nan 0.000 0.422 124 G N 2.252 111.036 108.800 -0.027 0.000 2.674 124 G HA2 0.162 -16.895 3.960 -35.028 0.000 0.686 124 G HA3 0.162 -16.895 3.960 -35.028 0.000 0.686 124 G C -0.291 174.607 174.900 -0.003 0.000 1.195 124 G CA -0.260 44.818 45.100 -0.036 0.000 0.776 124 G HN 0.884 nan 8.290 nan 0.000 0.654 125 A N 0.578 123.358 122.820 -0.067 0.000 2.571 125 A HA 0.782 -15.915 4.320 -35.028 0.000 0.274 125 A C 1.418 179.172 177.584 0.284 0.000 1.196 125 A CA 1.313 53.333 52.037 -0.028 0.000 0.957 125 A CB -0.027 18.514 19.000 -0.765 0.000 1.150 125 A HN 2.220 nan 8.150 nan 0.000 0.539 126 G N -1.020 107.875 108.800 0.158 0.000 2.494 126 G HA2 0.398 -16.659 3.960 -35.028 0.000 0.270 126 G HA3 0.398 -16.659 3.960 -35.028 0.000 0.270 126 G C 1.164 176.120 174.900 0.093 0.000 1.423 126 G CA 0.166 45.334 45.100 0.113 0.000 1.055 126 G HN 0.471 nan 8.290 nan 0.000 0.536 127 G N -0.344 108.465 108.800 0.015 0.000 2.440 127 G HA2 0.017 -17.040 3.960 -35.028 0.000 0.218 127 G HA3 0.017 -17.040 3.960 -35.028 0.000 0.218 127 G C 1.919 176.801 174.900 -0.029 0.000 1.154 127 G CA 1.880 46.960 45.100 -0.035 0.000 0.767 127 G HN 0.893 nan 8.290 nan 0.000 0.552 128 A N 0.449 123.268 122.820 -0.001 0.000 1.897 128 A HA 0.053 -16.644 4.320 -35.028 0.000 0.215 128 A C 2.631 180.211 177.584 -0.006 0.000 1.181 128 A CA 2.156 54.188 52.037 -0.007 0.000 0.620 128 A CB -0.810 18.184 19.000 -0.010 0.000 0.821 128 A HN 0.447 nan 8.150 nan 0.000 0.443 129 S N -0.294 115.437 115.700 0.052 0.000 2.353 129 S HA -0.244 -16.791 4.470 -35.028 0.000 0.222 129 S C 2.156 176.852 174.600 0.161 0.000 1.035 129 S CA 2.026 60.317 58.200 0.150 0.000 1.025 129 S CB -0.358 63.017 63.200 0.291 0.000 0.902 129 S HN 0.575 nan 8.310 nan 0.000 0.440 130 K N 0.039 120.428 120.400 -0.018 0.000 2.103 130 K HA -0.084 -16.781 4.320 -35.028 0.000 0.207 130 K C 2.145 178.587 176.600 -0.264 0.000 1.048 130 K CA 1.378 57.365 56.287 -0.500 0.000 0.930 130 K CB -0.839 31.165 32.500 -0.826 0.000 0.716 130 K HN 0.496 nan 8.250 nan 0.000 0.444 131 G N 1.219 109.939 108.800 -0.132 0.000 2.402 131 G HA2 -0.206 -17.263 3.960 -35.028 0.000 0.216 131 G HA3 -0.206 -17.263 3.960 -35.028 0.000 0.216 131 G C 1.500 176.394 174.900 -0.011 0.000 1.162 131 G CA 0.741 45.801 45.100 -0.066 0.000 0.777 131 G HN 0.242 nan 8.290 nan 0.000 0.539 132 I N 1.251 121.824 120.570 0.005 0.000 2.202 132 I HA -0.116 -16.963 4.170 -35.028 0.000 0.242 132 I C 3.287 179.453 176.117 0.082 0.000 1.091 132 I CA 0.895 62.222 61.300 0.046 0.000 1.368 132 I CB -0.210 37.756 38.000 -0.057 0.000 1.058 132 I HN 0.236 nan 8.210 nan 0.000 0.410 133 A N 1.009 123.884 122.820 0.091 0.000 1.902 133 A HA -0.229 -16.926 4.320 -35.028 0.000 0.217 133 A C 2.053 179.704 177.584 0.111 0.000 1.181 133 A CA 1.909 54.041 52.037 0.158 0.000 0.623 133 A CB -0.718 18.461 19.000 0.299 0.000 0.818 133 A HN 0.398 nan 8.150 nan 0.000 0.443 134 N N 0.192 118.893 118.700 0.001 0.000 2.061 134 N HA -0.159 -16.436 4.740 -35.028 0.000 0.193 134 N C 1.588 177.145 175.510 0.080 0.000 1.030 134 N CA 1.708 54.750 53.050 -0.014 0.000 0.856 134 N CB -0.306 38.136 38.487 -0.074 0.000 1.023 134 N HN 0.510 nan 8.380 nan 0.000 0.424 135 E N 0.435 120.686 120.200 0.084 0.000 2.112 135 E HA 0.026 -16.641 4.350 -35.028 0.000 0.190 135 E C 2.305 178.976 176.600 0.117 0.000 0.979 135 E CA 0.164 56.622 56.400 0.097 0.000 0.814 135 E CB -0.220 29.532 29.700 0.087 0.000 0.762 135 E HN 0.390 nan 8.360 nan 0.000 0.460 136 L N -0.030 121.275 121.223 0.137 0.000 2.056 136 L HA -0.178 -16.854 4.340 -35.028 0.000 0.207 136 L C 2.524 179.473 176.870 0.131 0.000 1.078 136 L CA 1.047 55.962 54.840 0.123 0.000 0.749 136 L CB -0.535 41.600 42.059 0.128 0.000 0.901 136 L HN 0.098 nan 8.230 nan 0.000 0.433 137 Y N 1.430 121.754 120.300 0.040 0.000 2.139 137 Y HA -0.360 -16.828 4.550 -35.029 0.000 0.282 137 Y C 2.521 178.434 175.900 0.021 0.000 1.179 137 Y CA 1.844 59.964 58.100 0.034 0.000 1.161 137 Y CB -0.135 38.350 38.460 0.041 0.000 0.970 137 Y HN 0.041 nan 8.280 nan 0.000 0.511 138 K N -0.297 120.186 120.400 0.139 0.000 2.211 138 K HA -0.125 -16.822 4.320 -35.028 0.000 0.204 138 K C 1.502 178.094 176.600 -0.013 0.000 1.047 138 K CA 1.998 58.316 56.287 0.052 0.000 0.935 138 K CB -0.255 32.295 32.500 0.084 0.000 0.728 138 K HN 0.649 nan 8.250 nan 0.000 0.452 139 I N -4.433 116.132 120.570 -0.010 0.000 4.439 139 I HA 0.145 -16.701 4.170 -35.028 0.000 0.331 139 I C -0.234 175.862 176.117 -0.036 0.000 1.345 139 I CA -0.570 60.718 61.300 -0.019 0.000 1.193 139 I CB 1.041 39.042 38.000 0.002 0.000 1.221 139 I HN -0.331 nan 8.210 nan 0.000 0.429 140 V N 2.488 122.370 119.914 -0.052 0.000 2.394 140 V HA 0.406 -16.491 4.120 -35.028 0.000 0.282 140 V C 1.058 177.083 176.094 -0.115 0.000 1.031 140 V CA -0.338 61.922 62.300 -0.067 0.000 0.881 140 V CB 1.360 33.157 31.823 -0.043 0.000 0.982 140 V HN 0.273 nan 8.190 nan 0.000 0.451 141 R N 3.265 123.694 120.500 -0.118 0.000 2.055 141 R HA 0.080 -16.597 4.340 -35.028 0.000 0.228 141 R C -1.363 174.843 176.300 -0.156 0.000 1.143 141 R CA 0.436 56.457 56.100 -0.131 0.000 0.945 141 R CB -1.100 29.138 30.300 -0.105 0.000 0.841 141 R HN 0.522 nan 8.270 nan 0.000 0.429 142 P HA -0.054 nan 4.420 nan 0.000 0.264 142 P C -0.347 176.877 177.300 -0.126 0.000 1.193 142 P CA 0.476 63.408 63.100 -0.281 0.000 0.763 142 P CB 0.638 31.852 31.700 -0.810 0.000 0.810 143 T N 2.967 117.502 114.554 -0.031 0.000 2.937 143 T HA 0.095 -16.572 4.350 -35.028 0.000 0.316 143 T C 0.207 174.957 174.700 0.083 0.000 1.079 143 T CA -0.319 61.798 62.100 0.029 0.000 1.131 143 T CB -0.103 68.799 68.868 0.055 0.000 1.000 143 T HN 0.137 nan 8.240 nan 0.000 0.549 144 L N 3.279 124.566 121.223 0.108 0.000 2.395 144 L HA 0.383 -16.294 4.340 -35.028 0.000 0.269 144 L C 0.794 177.712 176.870 0.081 0.000 1.133 144 L CA -0.613 54.296 54.840 0.114 0.000 0.812 144 L CB 1.102 43.251 42.059 0.151 0.000 1.125 144 L HN 0.770 nan 8.230 nan 0.000 0.452 145 T N 2.016 116.604 114.554 0.057 0.000 2.792 145 T HA 0.539 -16.128 4.350 -35.028 0.000 0.280 145 T C -0.426 174.191 174.700 -0.138 0.000 0.990 145 T CA -0.448 61.633 62.100 -0.032 0.000 0.960 145 T CB 1.818 70.730 68.868 0.074 0.000 0.939 145 T HN 0.196 nan 8.240 nan 0.000 0.439 146 V N 2.323 122.113 119.914 -0.206 0.000 2.487 146 V HA 0.811 -16.086 4.120 -35.028 0.000 0.298 146 V C -0.114 175.922 176.094 -0.096 0.000 1.028 146 V CA -0.984 61.212 62.300 -0.173 0.000 0.860 146 V CB 1.572 33.239 31.823 -0.259 0.000 0.991 146 V HN 1.079 nan 8.190 nan 0.000 0.427 147 A N 4.018 126.843 122.820 0.008 0.000 2.318 147 A HA 0.872 -15.825 4.320 -35.028 0.000 0.324 147 A C -0.578 177.057 177.584 0.086 0.000 1.170 147 A CA -0.526 51.545 52.037 0.056 0.000 0.810 147 A CB 1.078 20.067 19.000 -0.018 0.000 1.198 147 A HN 0.820 nan 8.150 nan 0.000 0.484 148 N N 0.094 118.850 118.700 0.094 0.000 2.284 148 N HA 0.384 -15.893 4.740 -35.028 0.000 0.289 148 N C 0.688 176.177 175.510 -0.035 0.000 1.179 148 N CA -0.680 52.328 53.050 -0.069 0.000 0.774 148 N CB 1.776 40.041 38.487 -0.369 0.000 1.548 148 N HN 0.554 nan 8.380 nan 0.000 0.473 149 R N -0.142 120.325 120.500 -0.055 0.000 2.081 149 R HA -0.005 -16.682 4.340 -35.028 0.000 0.235 149 R C -0.055 176.222 176.300 -0.038 0.000 1.131 149 R CA 1.615 57.696 56.100 -0.033 0.000 0.960 149 R CB -0.250 30.032 30.300 -0.031 0.000 0.856 149 R HN 0.736 nan 8.270 nan 0.000 0.436 150 T N -1.834 112.672 114.554 -0.080 0.000 2.771 150 T HA 0.271 -16.396 4.350 -35.028 0.000 0.281 150 T C 0.898 175.532 174.700 -0.110 0.000 0.982 150 T CA -0.854 61.200 62.100 -0.076 0.000 0.978 150 T CB 1.723 70.545 68.868 -0.077 0.000 0.930 150 T HN -0.084 nan 8.240 nan 0.000 0.447 151 M N 2.194 121.786 119.600 -0.013 0.000 2.562 151 M HA 0.001 -16.535 4.480 -35.028 0.000 0.257 151 M C 2.353 178.689 176.300 0.061 0.000 1.099 151 M CA 0.659 56.018 55.300 0.098 0.000 1.099 151 M CB -1.110 31.552 32.600 0.103 0.000 1.427 151 M HN 0.919 nan 8.290 nan 0.000 0.489 152 S N 1.407 117.094 115.700 -0.022 0.000 2.406 152 S HA -0.152 -16.699 4.470 -35.028 0.000 0.228 152 S C 1.782 176.354 174.600 -0.047 0.000 1.020 152 S CA 0.680 58.872 58.200 -0.013 0.000 0.965 152 S CB -0.601 62.589 63.200 -0.017 0.000 0.798 152 S HN 0.657 nan 8.310 nan 0.000 0.488 153 R N -0.119 120.277 120.500 -0.173 0.000 2.339 153 R HA 0.129 -16.548 4.340 -35.028 0.000 0.199 153 R C 0.653 176.834 176.300 -0.199 0.000 1.018 153 R CA 0.656 56.642 56.100 -0.190 0.000 1.036 153 R CB -0.793 29.386 30.300 -0.201 0.000 0.899 153 R HN 0.419 nan 8.270 nan 0.000 0.473 154 F N 1.289 121.194 119.950 -0.076 0.000 2.811 154 F HA 0.161 -16.329 4.527 -35.029 0.000 0.301 154 F C 1.717 177.558 175.800 0.068 0.000 1.151 154 F CA -0.273 57.635 58.000 -0.154 0.000 1.412 154 F CB -0.457 38.346 39.000 -0.327 0.000 1.113 154 F HN 0.108 nan 8.300 nan 0.000 0.579 155 N N 1.060 119.881 118.700 0.201 0.000 2.348 155 N HA -0.195 -16.472 4.740 -35.028 0.000 0.185 155 N C 0.608 176.220 175.510 0.170 0.000 1.019 155 N CA 1.387 54.529 53.050 0.153 0.000 0.880 155 N CB -0.267 38.273 38.487 0.087 0.000 0.965 155 N HN 0.457 nan 8.380 nan 0.000 0.437 156 N N -1.404 117.436 118.700 0.233 0.000 2.238 156 N HA 0.036 -16.241 4.740 -35.028 0.000 0.222 156 N C -1.039 174.591 175.510 0.200 0.000 1.133 156 N CA -0.305 52.846 53.050 0.168 0.000 0.854 156 N CB -0.180 38.362 38.487 0.092 0.000 1.041 156 N HN 0.054 nan 8.380 nan 0.000 0.510 157 W N 1.059 122.391 121.300 0.053 0.000 2.335 157 W HA 0.392 -15.964 4.660 -35.026 0.000 0.307 157 W C 0.671 177.190 176.519 -0.000 0.000 1.117 157 W CA -0.890 56.481 57.345 0.042 0.000 1.228 157 W CB 1.337 30.865 29.460 0.114 0.000 1.240 157 W HN 0.030 nan 8.180 nan 0.000 0.468 158 S N 1.989 117.750 115.700 0.102 0.000 2.478 158 S HA 0.001 -16.546 4.470 -35.028 0.000 0.222 158 S C 0.560 175.170 174.600 0.016 0.000 1.008 158 S CA -0.252 57.969 58.200 0.036 0.000 0.928 158 S CB -0.067 63.113 63.200 -0.034 0.000 0.781 158 S HN 0.310 nan 8.310 nan 0.000 0.518 159 L N 3.650 124.883 121.223 0.018 0.000 2.455 159 L HA 0.192 -16.485 4.340 -35.028 0.000 0.272 159 L C 0.227 177.113 176.870 0.027 0.000 1.174 159 L CA 0.241 55.025 54.840 -0.093 0.000 0.869 159 L CB 0.102 42.121 42.059 -0.067 0.000 1.130 159 L HN 0.104 nan 8.230 nan 0.000 0.474 160 N N 5.372 124.074 118.700 0.003 0.000 2.558 160 N HA 0.350 -15.927 4.740 -35.028 0.000 0.233 160 N C -0.929 174.662 175.510 0.136 0.000 1.038 160 N CA -0.222 52.878 53.050 0.083 0.000 0.934 160 N CB 0.276 38.823 38.487 0.101 0.000 1.175 160 N HN 0.528 nan 8.380 nan 0.000 0.512 161 I N -0.065 120.531 120.570 0.045 0.000 3.174 161 I HA 0.477 -16.370 4.170 -35.028 0.000 0.313 161 I C -0.459 175.597 176.117 -0.102 0.000 1.155 161 I CA -1.185 60.129 61.300 0.022 0.000 0.977 161 I CB 0.991 39.000 38.000 0.014 0.000 1.248 161 I HN 0.035 nan 8.210 nan 0.000 0.453 162 N N 2.261 120.903 118.700 -0.098 0.000 2.442 162 N HA 0.239 -16.038 4.740 -35.028 0.000 0.265 162 N C -0.965 174.342 175.510 -0.338 0.000 1.138 162 N CA -0.300 52.653 53.050 -0.162 0.000 0.956 162 N CB 0.846 39.296 38.487 -0.062 0.000 1.067 162 N HN 0.511 nan 8.380 nan 0.000 0.474 163 K N 2.706 122.829 120.400 -0.462 0.000 2.264 163 K HA 0.445 -16.252 4.320 -35.028 0.000 0.277 163 K C 0.196 176.555 176.600 -0.402 0.000 1.067 163 K CA -0.348 55.504 56.287 -0.726 0.000 0.900 163 K CB 0.823 32.768 32.500 -0.925 0.000 1.124 163 K HN 0.583 nan 8.250 nan 0.000 0.469 164 I N -0.702 119.702 120.570 -0.277 0.000 3.108 164 I HA 0.525 -16.322 4.170 -35.028 0.000 0.312 164 I C -0.448 175.657 176.117 -0.021 0.000 1.095 164 I CA -1.247 59.945 61.300 -0.180 0.000 1.000 164 I CB 1.872 39.755 38.000 -0.196 0.000 1.229 164 I HN 0.399 nan 8.210 nan 0.000 0.454 165 N N 2.682 121.383 118.700 0.003 0.000 2.476 165 N HA 0.353 -15.924 4.740 -35.028 0.000 0.287 165 N C 0.311 175.868 175.510 0.078 0.000 1.262 165 N CA -0.719 52.364 53.050 0.054 0.000 0.980 165 N CB 0.692 39.207 38.487 0.047 0.000 1.163 165 N HN 0.866 nan 8.380 nan 0.000 0.592 166 L N -0.671 120.588 121.223 0.060 0.000 2.109 166 L HA -0.106 -16.783 4.340 -35.028 0.000 0.207 166 L C 2.291 179.211 176.870 0.083 0.000 1.086 166 L CA 1.439 56.313 54.840 0.055 0.000 0.760 166 L CB -0.548 41.528 42.059 0.028 0.000 0.910 166 L HN 0.724 nan 8.230 nan 0.000 0.437 167 S N -1.940 113.814 115.700 0.090 0.000 2.406 167 S HA -0.220 -16.767 4.470 -35.028 0.000 0.228 167 S C 2.007 176.689 174.600 0.138 0.000 1.020 167 S CA 0.665 58.920 58.200 0.092 0.000 0.965 167 S CB -0.616 62.627 63.200 0.072 0.000 0.798 167 S HN 0.441 nan 8.310 nan 0.000 0.488 168 H N 2.306 121.426 119.070 0.084 0.000 2.321 168 H HA 0.026 -16.435 4.556 -35.028 0.000 0.300 168 H C 2.411 177.850 175.328 0.184 0.000 1.087 168 H CA 1.748 57.871 56.048 0.125 0.000 1.319 168 H CB -0.709 29.065 29.762 0.020 0.000 1.379 168 H HN 0.486 nan 8.280 nan 0.000 0.501 169 A N 1.125 124.112 122.820 0.279 0.000 1.884 169 A HA -0.250 -16.947 4.320 -35.028 0.000 0.219 169 A C 2.393 180.092 177.584 0.191 0.000 1.197 169 A CA 2.158 54.328 52.037 0.221 0.000 0.637 169 A CB -0.727 18.323 19.000 0.083 0.000 0.827 169 A HN 0.623 nan 8.150 nan 0.000 0.450 170 E N -0.063 120.211 120.200 0.122 0.000 2.085 170 E HA -0.153 -16.820 4.350 -35.028 0.000 0.194 170 E C 2.290 178.927 176.600 0.062 0.000 0.994 170 E CA 1.633 58.082 56.400 0.082 0.000 0.801 170 E CB -0.156 29.576 29.700 0.053 0.000 0.743 170 E HN 0.806 nan 8.360 nan 0.000 0.453 171 S N -0.288 115.442 115.700 0.050 0.000 2.489 171 S HA -0.042 -16.589 4.470 -35.028 0.000 0.228 171 S C 1.148 175.625 174.600 -0.206 0.000 0.995 171 S CA 0.486 58.646 58.200 -0.067 0.000 0.934 171 S CB -0.062 63.075 63.200 -0.105 0.000 0.771 171 S HN 0.328 nan 8.310 nan 0.000 0.522 172 H N -0.019 119.010 119.070 -0.068 0.000 2.486 172 H HA 0.348 -16.113 4.556 -35.028 0.000 0.284 172 H C 0.870 176.226 175.328 0.047 0.000 1.103 172 H CA -0.307 55.706 56.048 -0.058 0.000 1.089 172 H CB 0.408 30.108 29.762 -0.103 0.000 1.603 172 H HN 0.224 nan 8.280 nan 0.000 0.557 173 L N 2.049 123.380 121.223 0.180 0.000 2.217 173 L HA -0.113 -16.789 4.340 -35.028 0.000 0.211 173 L C 2.131 179.115 176.870 0.191 0.000 1.107 173 L CA 1.494 56.504 54.840 0.282 0.000 0.783 173 L CB -0.183 41.976 42.059 0.168 0.000 0.919 173 L HN 0.334 nan 8.230 nan 0.000 0.442 174 D N -1.329 119.100 120.400 0.049 0.000 2.371 174 D HA -0.199 -16.576 4.640 -35.028 0.000 0.221 174 D C 1.150 177.415 176.300 -0.058 0.000 0.986 174 D CA 0.575 54.586 54.000 0.017 0.000 0.899 174 D CB -0.148 40.647 40.800 -0.008 0.000 0.902 174 D HN 0.521 nan 8.370 nan 0.000 0.530 175 E N -0.686 119.373 120.200 -0.236 0.000 2.502 175 E HA 0.080 -16.587 4.350 -35.028 0.000 0.194 175 E C -0.390 175.846 176.600 -0.606 0.000 1.062 175 E CA 0.027 56.124 56.400 -0.504 0.000 0.867 175 E CB 0.099 29.362 29.700 -0.727 0.000 0.888 175 E HN 0.256 nan 8.360 nan 0.000 0.510 176 F N 0.500 120.495 119.950 0.074 0.000 2.469 176 F HA 0.215 -16.275 4.527 -35.028 0.000 0.332 176 F C 1.077 176.938 175.800 0.100 0.000 1.103 176 F CA -1.022 57.045 58.000 0.111 0.000 0.979 176 F CB 1.319 40.368 39.000 0.082 0.000 1.137 176 F HN -0.210 nan 8.300 nan 0.000 0.463 177 D N 2.251 122.854 120.400 0.340 0.000 2.271 177 D HA 0.143 -16.234 4.640 -35.028 0.000 0.206 177 D C 0.352 176.707 176.300 0.091 0.000 0.967 177 D CA 1.315 55.466 54.000 0.252 0.000 0.867 177 D CB 0.777 41.815 40.800 0.395 0.000 0.960 177 D HN 0.272 nan 8.370 nan 0.000 0.509 178 I N 1.048 121.661 120.570 0.071 0.000 2.571 178 I HA 0.315 -16.532 4.170 -35.028 0.000 0.289 178 I C -0.850 175.282 176.117 0.024 0.000 1.115 178 I CA -0.628 60.664 61.300 -0.014 0.000 1.045 178 I CB 2.785 40.684 38.000 -0.170 0.000 1.238 178 I HN -0.344 nan 8.210 nan 0.000 0.424 179 I N 6.629 127.210 120.570 0.018 0.000 2.389 179 I HA 0.458 -16.389 4.170 -35.028 0.000 0.288 179 I C -0.577 175.542 176.117 0.003 0.000 0.999 179 I CA -0.497 60.792 61.300 -0.019 0.000 1.129 179 I CB 1.878 39.871 38.000 -0.012 0.000 1.288 179 I HN 0.383 nan 8.210 nan 0.000 0.444 180 I N 5.542 126.094 120.570 -0.030 0.000 2.359 180 I HA 0.244 -16.603 4.170 -35.028 0.000 0.284 180 I C -0.196 175.878 176.117 -0.072 0.000 1.018 180 I CA -0.511 60.765 61.300 -0.041 0.000 1.173 180 I CB 1.065 39.008 38.000 -0.095 0.000 1.326 180 I HN 0.499 nan 8.210 nan 0.000 0.462 181 N N 3.817 122.485 118.700 -0.052 0.000 2.458 181 N HA 0.182 -16.094 4.740 -35.028 0.000 0.270 181 N C 0.724 176.190 175.510 -0.073 0.000 1.102 181 N CA -0.013 53.005 53.050 -0.053 0.000 0.967 181 N CB 0.994 39.462 38.487 -0.032 0.000 1.078 181 N HN 0.676 nan 8.380 nan 0.000 0.471 182 T N -1.614 112.902 114.554 -0.063 0.000 3.043 182 T HA 0.113 -16.554 4.350 -35.028 0.000 0.272 182 T C 0.408 175.085 174.700 -0.038 0.000 0.990 182 T CA -0.236 61.829 62.100 -0.059 0.000 0.897 182 T CB -0.727 68.111 68.868 -0.050 0.000 1.111 182 T HN 0.477 nan 8.240 nan 0.000 0.529 183 T N 1.868 116.400 114.554 -0.036 0.000 2.869 183 T HA 0.596 -16.071 4.350 -35.028 0.000 0.295 183 T C -2.283 172.398 174.700 -0.032 0.000 0.987 183 T CA -1.219 60.861 62.100 -0.033 0.000 1.109 183 T CB 0.549 69.397 68.868 -0.034 0.000 0.932 183 T HN 0.018 nan 8.240 nan 0.000 0.518 193 S N 2.977 118.677 115.700 0.001 0.000 2.465 193 S HA 0.100 -16.447 4.470 -35.028 0.000 0.280 193 S C 1.722 176.322 174.600 -0.000 0.000 1.232 193 S CA 0.044 58.245 58.200 0.001 0.000 1.066 193 S CB 0.906 64.110 63.200 0.006 0.000 0.929 193 S HN 0.530 nan 8.310 nan 0.000 0.494 194 V N 6.958 126.870 119.914 -0.005 0.000 2.363 194 V HA -0.122 -17.019 4.120 -35.028 0.000 0.254 194 V C 0.593 176.686 176.094 -0.002 0.000 1.074 194 V CA 2.509 64.805 62.300 -0.007 0.000 1.069 194 V CB -0.622 31.193 31.823 -0.014 0.000 0.659 194 V HN 0.805 nan 8.190 nan 0.000 0.455 195 I N -1.978 118.593 120.570 0.002 0.000 2.646 195 I HA 0.557 -16.290 4.170 -35.028 0.000 0.299 195 I C 0.115 176.240 176.117 0.013 0.000 1.036 195 I CA -0.539 60.767 61.300 0.010 0.000 1.074 195 I CB 1.694 39.701 38.000 0.012 0.000 1.258 195 I HN -0.051 nan 8.210 nan 0.000 0.430 196 S N 3.972 119.682 115.700 0.017 0.000 2.552 196 S HA 0.240 -16.307 4.470 -35.028 0.000 0.289 196 S C 0.547 175.160 174.600 0.021 0.000 1.304 196 S CA -0.226 57.984 58.200 0.016 0.000 1.063 196 S CB 0.135 63.345 63.200 0.016 0.000 0.848 196 S HN 0.642 nan 8.310 nan 0.000 0.499 197 L N 4.705 125.939 121.223 0.019 0.000 2.700 197 L HA 0.216 -16.461 4.340 -35.028 0.000 0.234 197 L C 1.417 178.299 176.870 0.019 0.000 1.156 197 L CA -0.303 54.550 54.840 0.022 0.000 0.946 197 L CB -0.373 41.698 42.059 0.021 0.000 1.216 197 L HN 0.543 nan 8.230 nan 0.000 0.493 198 N N 1.402 120.111 118.700 0.015 0.000 2.272 198 N HA -0.128 -16.405 4.740 -35.028 0.000 0.185 198 N C 1.243 176.758 175.510 0.008 0.000 1.014 198 N CA 1.169 54.225 53.050 0.010 0.000 0.870 198 N CB -0.019 38.471 38.487 0.005 0.000 0.975 198 N HN 0.388 nan 8.380 nan 0.000 0.433 199 R N 0.207 120.713 120.500 0.010 0.000 2.515 199 R HA 0.203 -16.474 4.340 -35.028 0.000 0.294 199 R C -0.247 176.067 176.300 0.023 0.000 1.021 199 R CA -0.424 55.680 56.100 0.007 0.000 1.081 199 R CB 0.055 30.349 30.300 -0.010 0.000 1.263 199 R HN 0.030 nan 8.270 nan 0.000 0.557 200 L N 1.599 122.839 121.223 0.028 0.000 2.361 200 L HA 0.273 -16.404 4.340 -35.028 0.000 0.278 200 L C 0.220 177.108 176.870 0.030 0.000 1.113 200 L CA -0.090 54.770 54.840 0.034 0.000 0.849 200 L CB 0.507 42.583 42.059 0.028 0.000 1.155 200 L HN 0.122 nan 8.230 nan 0.000 0.452 201 A N 3.995 126.837 122.820 0.036 0.000 2.507 201 A HA 0.216 -16.481 4.320 -35.028 0.000 0.235 201 A C 1.321 178.935 177.584 0.049 0.000 1.070 201 A CA 0.567 52.648 52.037 0.072 0.000 0.768 201 A CB 0.100 19.199 19.000 0.165 0.000 1.011 201 A HN 0.939 nan 8.150 nan 0.000 0.502 202 S N 0.338 116.106 115.700 0.113 0.000 2.399 202 S HA -0.146 -16.692 4.470 -35.028 0.000 0.231 202 S C 1.732 176.391 174.600 0.097 0.000 1.022 202 S CA 1.495 59.750 58.200 0.092 0.000 0.983 202 S CB -0.431 62.825 63.200 0.093 0.000 0.803 202 S HN 0.961 nan 8.310 nan 0.000 0.480 203 H N 0.792 119.893 119.070 0.052 0.000 2.482 203 H HA 0.136 -16.325 4.556 -35.028 0.000 0.286 203 H C 0.089 175.477 175.328 0.100 0.000 1.017 203 H CA 0.637 56.724 56.048 0.065 0.000 1.322 203 H CB -1.288 28.511 29.762 0.062 0.000 1.426 203 H HN 0.074 nan 8.280 nan 0.000 0.546 204 T N 3.876 118.064 114.554 -0.609 0.000 2.866 204 T HA 0.052 -16.614 4.350 -35.028 0.000 0.293 204 T C 0.347 175.007 174.700 -0.066 0.000 1.005 204 T CA -0.258 61.631 62.100 -0.351 0.000 1.162 204 T CB 0.438 69.163 68.868 -0.239 0.000 0.968 204 T HN 0.148 nan 8.240 nan 0.000 0.530 205 L N 6.444 127.682 121.223 0.025 0.000 2.369 205 L HA 0.314 -16.363 4.340 -35.028 0.000 0.279 205 L C -0.449 176.457 176.870 0.060 0.000 1.108 205 L CA 0.097 54.980 54.840 0.071 0.000 0.852 205 L CB 0.309 42.433 42.059 0.108 0.000 1.169 205 L HN 0.449 nan 8.230 nan 0.000 0.452 206 V N 4.809 124.767 119.914 0.073 0.000 2.394 206 V HA 0.614 -16.283 4.120 -35.028 0.000 0.282 206 V C 0.194 176.364 176.094 0.126 0.000 1.031 206 V CA -0.351 61.995 62.300 0.076 0.000 0.881 206 V CB 1.158 33.012 31.823 0.052 0.000 0.982 206 V HN 0.858 nan 8.190 nan 0.000 0.451 207 S N 2.984 118.763 115.700 0.132 0.000 2.549 207 S HA 0.618 -15.929 4.470 -35.028 0.000 0.280 207 S C -1.660 172.993 174.600 0.090 0.000 1.109 207 S CA -0.605 57.707 58.200 0.186 0.000 0.905 207 S CB 1.828 65.234 63.200 0.344 0.000 1.081 207 S HN 0.882 nan 8.310 nan 0.000 0.477 208 D N 2.057 122.490 120.400 0.055 0.000 2.819 208 D HA 0.321 -16.056 4.640 -35.028 0.000 0.232 208 D C 1.047 177.349 176.300 0.003 0.000 1.160 208 D CA -0.555 53.445 54.000 0.001 0.000 0.858 208 D CB 1.588 42.379 40.800 -0.016 0.000 1.610 208 D HN 0.605 nan 8.370 nan 0.000 0.481 209 I N -0.020 120.536 120.570 -0.023 0.000 3.291 209 I HA 0.120 -16.727 4.170 -35.028 0.000 0.279 209 I C 0.188 176.335 176.117 0.051 0.000 1.294 209 I CA 0.019 61.327 61.300 0.014 0.000 1.428 209 I CB 0.035 38.005 38.000 -0.049 0.000 1.070 209 I HN -0.066 nan 8.210 nan 0.000 0.478 210 V N 2.105 122.021 119.914 0.004 0.000 2.546 210 V HA 0.057 -16.840 4.120 -35.028 0.000 0.284 210 V C 0.356 176.445 176.094 -0.008 0.000 1.050 210 V CA -0.272 62.008 62.300 -0.034 0.000 0.981 210 V CB 0.754 32.533 31.823 -0.073 0.000 0.990 210 V HN 0.486 nan 8.190 nan 0.000 0.474 211 Y N 2.113 122.341 120.300 -0.119 0.000 2.527 211 Y HA 0.507 -15.957 4.550 -35.025 0.000 0.247 211 Y C 0.334 176.202 175.900 -0.053 0.000 1.138 211 Y CA -0.917 57.081 58.100 -0.170 0.000 1.228 211 Y CB 0.280 38.629 38.460 -0.185 0.000 1.252 211 Y HN 0.545 nan 8.280 nan 0.000 0.531 212 N N 3.519 121.942 118.700 -0.461 0.000 2.524 212 N HA 0.352 -15.925 4.740 -35.028 0.000 0.261 212 N C -3.018 172.393 175.510 -0.165 0.000 0.998 212 N CA -2.274 50.614 53.050 -0.270 0.000 0.915 212 N CB 1.509 39.775 38.487 -0.368 0.000 1.187 212 N HN 0.043 nan 8.380 nan 0.000 0.507 213 P HA 0.028 nan 4.420 nan 0.000 0.272 213 P C 0.438 177.763 177.300 0.041 0.000 1.230 213 P CA -0.209 62.889 63.100 -0.003 0.000 0.788 213 P CB 0.956 32.661 31.700 0.008 0.000 0.949 214 Y N 0.874 121.174 120.300 -0.000 0.000 2.333 214 Y HA -0.088 -16.556 4.550 -35.030 0.000 0.290 214 Y C 0.766 176.691 175.900 0.042 0.000 1.144 214 Y CA 1.571 59.699 58.100 0.046 0.000 1.228 214 Y CB 0.303 38.792 38.460 0.049 0.000 0.985 214 Y HN 0.270 nan 8.280 nan 0.000 0.542 215 K N 0.356 120.796 120.400 0.066 0.000 2.578 215 K HA 0.250 -16.446 4.320 -35.028 0.000 0.250 215 K C -0.235 176.372 176.600 0.012 0.000 0.955 215 K CA -0.379 55.920 56.287 0.019 0.000 0.825 215 K CB 1.564 34.101 32.500 0.063 0.000 1.151 215 K HN -0.059 nan 8.250 nan 0.000 0.432 216 T N -0.478 114.070 114.554 -0.010 0.000 2.766 216 T HA 0.146 -16.521 4.350 -35.028 0.000 0.295 216 T C -1.773 172.928 174.700 0.002 0.000 1.024 216 T CA -1.436 60.659 62.100 -0.009 0.000 1.018 216 T CB 0.574 69.430 68.868 -0.020 0.000 1.002 216 T HN 0.136 nan 8.240 nan 0.000 0.532 217 P HA -0.063 nan 4.420 nan 0.000 0.216 217 P C 1.730 179.035 177.300 0.008 0.000 1.153 217 P CA 0.640 63.744 63.100 0.005 0.000 0.858 217 P CB -0.088 31.613 31.700 0.001 0.000 0.789 218 I N -0.977 119.596 120.570 0.005 0.000 2.151 218 I HA -0.265 -17.112 4.170 -35.028 0.000 0.243 218 I C 2.007 178.134 176.117 0.016 0.000 1.080 218 I CA 1.608 62.913 61.300 0.009 0.000 1.339 218 I CB -0.303 37.699 38.000 0.004 0.000 1.039 218 I HN -0.130 nan 8.210 nan 0.000 0.409 219 L N 0.281 121.514 121.223 0.016 0.000 2.056 219 L HA -0.228 -16.904 4.340 -35.028 0.000 0.207 219 L C 2.514 179.402 176.870 0.031 0.000 1.078 219 L CA 1.389 56.245 54.840 0.025 0.000 0.749 219 L CB -0.592 41.478 42.059 0.017 0.000 0.901 219 L HN 0.293 nan 8.230 nan 0.000 0.433 220 I N -0.251 120.335 120.570 0.027 0.000 2.179 220 I HA -0.257 -17.104 4.170 -35.028 0.000 0.242 220 I C 2.614 178.747 176.117 0.027 0.000 1.088 220 I CA 1.280 62.598 61.300 0.030 0.000 1.357 220 I CB -0.368 37.648 38.000 0.027 0.000 1.051 220 I HN 0.306 nan 8.210 nan 0.000 0.409 221 E N 1.262 121.475 120.200 0.022 0.000 2.072 221 E HA -0.188 -16.855 4.350 -35.028 0.000 0.191 221 E C 2.363 178.977 176.600 0.023 0.000 0.985 221 E CA 1.428 57.840 56.400 0.020 0.000 0.801 221 E CB -0.265 29.445 29.700 0.016 0.000 0.750 221 E HN 0.517 nan 8.360 nan 0.000 0.452 222 A N 1.891 124.727 122.820 0.026 0.000 1.877 222 A HA -0.255 -16.952 4.320 -35.028 0.000 0.216 222 A C 2.148 179.752 177.584 0.032 0.000 1.186 222 A CA 1.829 53.883 52.037 0.028 0.000 0.620 222 A CB -0.603 18.416 19.000 0.031 0.000 0.822 222 A HN 0.316 nan 8.150 nan 0.000 0.443 223 E N -0.452 119.770 120.200 0.037 0.000 2.118 223 E HA -0.309 -16.976 4.350 -35.028 0.000 0.195 223 E C 2.154 178.774 176.600 0.034 0.000 0.992 223 E CA 1.469 57.893 56.400 0.040 0.000 0.804 223 E CB -0.177 29.551 29.700 0.047 0.000 0.741 223 E HN 0.776 nan 8.360 nan 0.000 0.458 224 Q N 0.484 120.302 119.800 0.030 0.000 2.124 224 Q HA -0.164 -16.841 4.340 -35.028 0.000 0.202 224 Q C 1.833 177.847 176.000 0.024 0.000 0.977 224 Q CA 1.492 57.311 55.803 0.026 0.000 0.850 224 Q CB 0.041 28.793 28.738 0.022 0.000 0.901 224 Q HN 0.172 nan 8.270 nan 0.000 0.429 225 R N -1.059 119.456 120.500 0.024 0.000 2.323 225 R HA 0.090 -16.587 4.340 -35.028 0.000 0.198 225 R C 0.994 177.310 176.300 0.027 0.000 0.988 225 R CA 0.575 56.689 56.100 0.024 0.000 1.041 225 R CB 0.255 30.569 30.300 0.023 0.000 0.926 225 R HN 0.515 nan 8.270 nan 0.000 0.476 226 G N 0.545 109.363 108.800 0.030 0.000 2.176 226 G HA2 -0.246 -17.303 3.960 -35.028 0.000 0.232 226 G HA3 -0.246 -17.303 3.960 -35.028 0.000 0.232 226 G C -0.202 174.720 174.900 0.037 0.000 0.986 226 G CA -0.479 44.641 45.100 0.032 0.000 0.643 226 G HN 0.328 nan 8.290 nan 0.000 0.522 227 N N 2.335 121.056 118.700 0.035 0.000 2.518 227 N HA 0.304 -15.973 4.740 -35.028 0.000 0.266 227 N C -2.299 173.238 175.510 0.046 0.000 1.196 227 N CA -0.662 52.410 53.050 0.036 0.000 0.947 227 N CB 1.111 39.614 38.487 0.027 0.000 1.098 227 N HN 0.196 nan 8.380 nan 0.000 0.450 228 P HA 0.121 nan 4.420 nan 0.000 0.271 228 P C -0.481 176.866 177.300 0.079 0.000 1.216 228 P CA 0.072 63.210 63.100 0.063 0.000 0.776 228 P CB 0.566 32.301 31.700 0.058 0.000 0.881 229 I N -0.198 120.432 120.570 0.099 0.000 2.846 229 I HA 0.690 -16.157 4.170 -35.028 0.000 0.307 229 I C -1.332 174.911 176.117 0.210 0.000 1.053 229 I CA -1.294 60.081 61.300 0.124 0.000 1.050 229 I CB 2.459 40.510 38.000 0.086 0.000 1.239 229 I HN 0.157 nan 8.210 nan 0.000 0.439 230 Y N 4.524 124.837 120.300 0.022 0.000 2.294 230 Y HA 0.371 -16.097 4.550 -35.031 0.000 0.329 230 Y C -0.993 174.915 175.900 0.013 0.000 1.135 230 Y CA -1.356 56.754 58.100 0.017 0.000 1.213 230 Y CB 0.646 39.130 38.460 0.040 0.000 1.141 230 Y HN 0.915 nan 8.280 nan 0.000 0.446 231 N N 1.412 119.957 118.700 -0.258 0.000 2.431 231 N HA 0.396 -15.881 4.740 -35.028 0.000 0.289 231 N C 1.025 176.312 175.510 -0.371 0.000 1.277 231 N CA -0.034 52.849 53.050 -0.279 0.000 0.972 231 N CB 0.362 38.659 38.487 -0.316 0.000 1.143 231 N HN 0.639 nan 8.380 nan 0.000 0.578 232 G N -1.353 107.368 108.800 -0.131 0.000 3.181 232 G HA2 0.039 -17.018 3.960 -35.028 0.000 0.219 232 G HA3 0.039 -17.018 3.960 -35.028 0.000 0.219 232 G C 0.939 175.820 174.900 -0.031 0.000 1.182 232 G CA -0.093 45.012 45.100 0.009 0.000 0.791 232 G HN 0.458 nan 8.290 nan 0.000 0.537 233 L N 0.317 121.393 121.223 -0.245 0.000 2.027 233 L HA 0.027 -16.650 4.340 -35.028 0.000 0.206 233 L C 1.969 178.723 176.870 -0.193 0.000 1.074 233 L CA 1.925 56.513 54.840 -0.420 0.000 0.745 233 L CB -0.315 41.551 42.059 -0.322 0.000 0.898 233 L HN 0.038 nan 8.230 nan 0.000 0.433 234 D N -0.762 119.543 120.400 -0.158 0.000 2.182 234 D HA -0.251 -16.628 4.640 -35.028 0.000 0.201 234 D C 2.218 178.552 176.300 0.056 0.000 0.986 234 D CA 1.600 55.599 54.000 -0.002 0.000 0.847 234 D CB -0.156 40.653 40.800 0.015 0.000 0.942 234 D HN 0.453 nan 8.370 nan 0.000 0.467 235 M N -0.705 118.898 119.600 0.005 0.000 2.117 235 M HA -0.185 -16.722 4.480 -35.028 0.000 0.262 235 M C 1.985 178.375 176.300 0.151 0.000 1.065 235 M CA 1.207 56.574 55.300 0.113 0.000 1.114 235 M CB -0.127 32.616 32.600 0.238 0.000 1.361 235 M HN -0.011 nan 8.290 nan 0.000 0.408 236 F N 0.703 120.642 119.950 -0.018 0.000 2.134 236 F HA -0.171 -16.646 4.527 -35.003 0.000 0.299 236 F C 2.175 177.926 175.800 -0.082 0.000 1.097 236 F CA 1.880 59.863 58.000 -0.029 0.000 1.264 236 F CB -0.823 38.124 39.000 -0.089 0.000 1.001 236 F HN 0.121 nan 8.300 nan 0.000 0.479 237 V N -0.296 119.438 119.914 -0.301 0.000 2.358 237 V HA -0.231 -17.128 4.120 -35.028 0.000 0.246 237 V C 2.356 178.198 176.094 -0.419 0.000 1.047 237 V CA 2.342 64.357 62.300 -0.474 0.000 1.035 237 V CB -0.940 30.657 31.823 -0.377 0.000 0.658 237 V HN 0.463 nan 8.190 nan 0.000 0.452 238 H N 0.603 119.551 119.070 -0.204 0.000 2.428 238 H HA -0.076 -16.528 4.556 -35.014 0.000 0.296 238 H C 2.425 177.672 175.328 -0.135 0.000 1.062 238 H CA 1.994 57.953 56.048 -0.148 0.000 1.350 238 H CB 0.069 29.775 29.762 -0.094 0.000 1.403 238 H HN 0.756 nan 8.280 nan 0.000 0.533 239 Q N 0.627 120.416 119.800 -0.018 0.000 2.050 239 Q HA -0.062 -16.739 4.340 -35.028 0.000 0.202 239 Q C 2.485 178.416 176.000 -0.114 0.000 0.980 239 Q CA 1.793 57.578 55.803 -0.031 0.000 0.840 239 Q CB -1.113 27.652 28.738 0.046 0.000 0.898 239 Q HN 0.258 nan 8.270 nan 0.000 0.424 240 G N 0.477 109.149 108.800 -0.213 0.000 2.418 240 G HA2 -0.144 -17.201 3.960 -35.028 0.000 0.217 240 G HA3 -0.144 -17.201 3.960 -35.028 0.000 0.217 240 G C 1.606 176.399 174.900 -0.177 0.000 1.158 240 G CA 1.131 46.124 45.100 -0.179 0.000 0.771 240 G HN 0.618 nan 8.290 nan 0.000 0.545 241 A N 0.704 123.353 122.820 -0.285 0.000 1.902 241 A HA -0.036 -16.733 4.320 -35.028 0.000 0.217 241 A C 2.249 179.776 177.584 -0.095 0.000 1.181 241 A CA 1.962 53.871 52.037 -0.214 0.000 0.623 241 A CB -0.299 18.517 19.000 -0.307 0.000 0.818 241 A HN 0.284 nan 8.150 nan 0.000 0.443 242 E N 0.367 120.489 120.200 -0.129 0.000 2.077 242 E HA -0.109 -16.775 4.350 -35.028 0.000 0.193 242 E C 2.381 178.792 176.600 -0.315 0.000 0.989 242 E CA 1.370 57.678 56.400 -0.152 0.000 0.800 242 E CB -0.553 29.084 29.700 -0.105 0.000 0.746 242 E HN 0.589 nan 8.360 nan 0.000 0.452 243 S N 0.952 116.390 115.700 -0.437 0.000 2.359 243 S HA -0.155 -16.702 4.470 -35.028 0.000 0.224 243 S C 1.718 175.585 174.600 -1.221 0.000 1.035 243 S CA 1.074 58.696 58.200 -0.964 0.000 1.018 243 S CB -0.471 62.090 63.200 -1.066 0.000 0.876 243 S HN 0.292 nan 8.310 nan 0.000 0.448 244 F N 2.530 122.046 119.950 -0.723 0.000 2.126 244 F HA -0.162 4.402 4.527 0.061 0.000 0.299 244 F C 2.000 177.676 175.800 -0.205 0.000 1.096 244 F CA 1.505 59.329 58.000 -0.294 0.000 1.255 244 F CB -0.244 38.712 39.000 -0.074 0.000 0.997 244 F HN 0.048 nan 8.300 nan 0.000 0.479 245 K N 0.261 120.526 120.400 -0.224 0.000 2.097 245 K HA -0.122 -16.819 4.320 -35.028 0.000 0.205 245 K C 2.049 178.463 176.600 -0.310 0.000 1.050 245 K CA 1.879 58.021 56.287 -0.241 0.000 0.938 245 K CB -0.332 32.102 32.500 -0.110 0.000 0.718 245 K HN 0.332 nan 8.250 nan 0.000 0.442 246 I N -0.258 120.056 120.570 -0.427 0.000 2.208 246 I HA -0.275 -17.122 4.170 -35.028 0.000 0.245 246 I C 1.897 177.855 176.117 -0.265 0.000 1.097 246 I CA 1.102 62.118 61.300 -0.473 0.000 1.363 246 I CB -0.212 37.296 38.000 -0.820 0.000 1.051 246 I HN 0.306 nan 8.210 nan 0.000 0.413 247 W N 0.376 121.507 121.300 -0.283 0.000 2.576 247 W HA 0.010 -16.382 4.660 -35.086 0.000 0.270 247 W C 2.543 178.967 176.519 -0.159 0.000 1.255 247 W CA 1.626 58.863 57.345 -0.179 0.000 1.314 247 W CB -1.058 28.291 29.460 -0.185 0.000 1.101 247 W HN 0.301 nan 8.180 nan 0.000 0.595 248 T N -4.215 110.264 114.554 -0.125 0.000 2.966 248 T HA 0.109 -16.558 4.350 -35.028 0.000 0.254 248 T C 0.576 175.163 174.700 -0.188 0.000 0.961 248 T CA 0.572 62.550 62.100 -0.204 0.000 0.915 248 T CB -0.402 68.107 68.868 -0.598 0.000 1.186 248 T HN 0.133 nan 8.240 nan 0.000 0.505 249 N N 0.973 119.553 118.700 -0.199 0.000 2.753 249 N HA -0.130 -16.407 4.740 -35.028 0.000 0.251 249 N C -0.390 175.067 175.510 -0.087 0.000 1.097 249 N CA 0.666 53.646 53.050 -0.117 0.000 0.786 249 N CB -1.963 36.490 38.487 -0.057 0.000 1.137 249 N HN 0.484 nan 8.380 nan 0.000 0.566 250 L N -0.367 120.772 121.223 -0.139 0.000 2.376 250 L HA 0.574 -16.102 4.340 -35.028 0.000 0.267 250 L C 0.506 177.473 176.870 0.161 0.000 1.035 250 L CA -0.808 54.052 54.840 0.032 0.000 0.800 250 L CB 0.923 43.064 42.059 0.137 0.000 1.290 250 L HN -0.059 nan 8.230 nan 0.000 0.462 251 E N 2.093 122.429 120.200 0.228 0.000 2.092 251 E HA 0.335 -16.331 4.350 -35.028 0.000 0.271 251 E C -2.445 174.272 176.600 0.195 0.000 0.919 251 E CA -2.138 54.365 56.400 0.171 0.000 0.760 251 E CB 1.054 30.803 29.700 0.081 0.000 1.106 251 E HN 0.100 nan 8.360 nan 0.000 0.408 252 P HA 0.114 nan 4.420 nan 0.000 0.274 252 P C -0.549 176.647 177.300 -0.174 0.000 1.231 252 P CA -0.317 62.691 63.100 -0.154 0.000 0.790 252 P CB 0.713 32.274 31.700 -0.232 0.000 0.951 253 D N 2.577 122.829 120.400 -0.247 0.000 2.468 253 D HA 0.071 -16.305 4.640 -35.028 0.000 0.218 253 D C 1.401 177.554 176.300 -0.244 0.000 1.155 253 D CA -0.437 53.447 54.000 -0.193 0.000 0.924 253 D CB 0.039 40.742 40.800 -0.162 0.000 1.029 253 D HN 0.015 nan 8.370 nan 0.000 0.515 254 I N 3.063 123.494 120.570 -0.232 0.000 2.151 254 I HA -0.262 -17.109 4.170 -35.028 0.000 0.243 254 I C 2.222 178.213 176.117 -0.210 0.000 1.080 254 I CA 1.174 62.304 61.300 -0.283 0.000 1.339 254 I CB -0.646 37.191 38.000 -0.272 0.000 1.039 254 I HN 0.456 nan 8.210 nan 0.000 0.409 255 K N 0.866 121.183 120.400 -0.139 0.000 2.026 255 K HA -0.137 -16.833 4.320 -35.028 0.000 0.208 255 K C 2.252 178.784 176.600 -0.112 0.000 1.048 255 K CA 1.557 57.785 56.287 -0.099 0.000 0.929 255 K CB -0.064 32.397 32.500 -0.066 0.000 0.713 255 K HN 0.250 nan 8.250 nan 0.000 0.439 256 A N 1.064 123.806 122.820 -0.129 0.000 1.908 256 A HA -0.213 -16.910 4.320 -35.028 0.000 0.218 256 A C 2.120 179.603 177.584 -0.169 0.000 1.181 256 A CA 1.930 53.887 52.037 -0.133 0.000 0.627 256 A CB -0.504 18.412 19.000 -0.141 0.000 0.818 256 A HN 0.347 nan 8.150 nan 0.000 0.445 257 M N -1.074 118.384 119.600 -0.237 0.000 2.099 257 M HA -0.133 -16.670 4.480 -35.028 0.000 0.262 257 M C 2.303 178.471 176.300 -0.220 0.000 1.067 257 M CA 2.053 57.175 55.300 -0.296 0.000 1.124 257 M CB -0.308 32.032 32.600 -0.434 0.000 1.353 257 M HN 0.423 nan 8.290 nan 0.000 0.410 258 K N 0.380 120.669 120.400 -0.186 0.000 2.032 258 K HA -0.179 -16.876 4.320 -35.028 0.000 0.209 258 K C 1.668 178.228 176.600 -0.068 0.000 1.048 258 K CA 1.603 57.822 56.287 -0.113 0.000 0.927 258 K CB -0.020 32.431 32.500 -0.081 0.000 0.712 258 K HN 0.237 nan 8.250 nan 0.000 0.441 259 N N 0.976 119.634 118.700 -0.069 0.000 2.166 259 N HA -0.164 -16.441 4.740 -35.028 0.000 0.186 259 N C 1.689 177.176 175.510 -0.039 0.000 1.019 259 N CA 0.897 53.920 53.050 -0.045 0.000 0.856 259 N CB -0.199 38.261 38.487 -0.044 0.000 0.993 259 N HN 0.188 nan 8.380 nan 0.000 0.426 260 I N 0.366 120.905 120.570 -0.052 0.000 2.353 260 I HA -0.136 -16.983 4.170 -35.028 0.000 0.248 260 I C 1.800 177.912 176.117 -0.009 0.000 1.119 260 I CA 0.657 61.938 61.300 -0.032 0.000 1.417 260 I CB -0.079 37.898 38.000 -0.039 0.000 1.078 260 I HN -0.151 nan 8.210 nan 0.000 0.421 261 V N 0.638 120.550 119.914 -0.005 0.000 2.295 261 V HA -0.285 -17.182 4.120 -35.028 0.000 0.246 261 V C 2.426 178.536 176.094 0.027 0.000 1.049 261 V CA 2.152 64.476 62.300 0.041 0.000 1.024 261 V CB -0.576 31.297 31.823 0.083 0.000 0.648 261 V HN 0.345 nan 8.190 nan 0.000 0.447 262 I N -0.213 120.360 120.570 0.006 0.000 2.118 262 I HA -0.368 -17.215 4.170 -35.028 0.000 0.241 262 I C 2.767 178.866 176.117 -0.030 0.000 1.070 262 I CA 1.858 63.150 61.300 -0.013 0.000 1.327 262 I CB -0.498 37.494 38.000 -0.014 0.000 1.034 262 I HN 0.373 nan 8.210 nan 0.000 0.405 263 Q N 0.308 120.095 119.800 -0.021 0.000 2.112 263 Q HA -0.322 -16.998 4.340 -35.028 0.000 0.206 263 Q C 2.210 178.200 176.000 -0.016 0.000 0.987 263 Q CA 2.031 57.822 55.803 -0.020 0.000 0.858 263 Q CB -0.273 28.458 28.738 -0.013 0.000 0.905 263 Q HN 0.326 nan 8.270 nan 0.000 0.420 264 K N 1.177 121.574 120.400 -0.004 0.000 2.025 264 K HA -0.103 -16.800 4.320 -35.028 0.000 0.207 264 K C 1.833 178.428 176.600 -0.009 0.000 1.049 264 K CA 1.071 57.358 56.287 0.001 0.000 0.933 264 K CB -0.251 32.261 32.500 0.020 0.000 0.714 264 K HN 0.132 nan 8.250 nan 0.000 0.438 265 L N 0.487 121.707 121.223 -0.004 0.000 2.141 265 L HA -0.091 -16.767 4.340 -35.028 0.000 0.209 265 L C 2.068 178.900 176.870 -0.062 0.000 1.094 265 L CA 1.243 56.072 54.840 -0.018 0.000 0.763 265 L CB -0.264 41.799 42.059 0.008 0.000 0.908 265 L HN 0.127 nan 8.230 nan 0.000 0.437 266 K N 0.246 120.604 120.400 -0.071 0.000 2.525 266 K HA 0.057 -16.640 4.320 -35.028 0.000 0.192 266 K C 1.148 177.718 176.600 -0.050 0.000 1.029 266 K CA 0.522 56.764 56.287 -0.076 0.000 1.029 266 K CB -0.049 32.405 32.500 -0.076 0.000 0.814 266 K HN 0.380 nan 8.250 nan 0.000 0.503 267 G N 2.242 111.019 108.800 -0.038 0.000 2.283 267 G HA2 -0.288 -17.345 3.960 -35.028 0.000 0.280 267 G HA3 -0.288 -17.345 3.960 -35.028 0.000 0.280 267 G C 0.120 175.006 174.900 -0.023 0.000 1.029 267 G CA 0.498 45.581 45.100 -0.028 0.000 0.840 267 G HN 0.508 nan 8.290 nan 0.000 0.505 268 E N -0.957 119.230 120.200 -0.022 0.000 2.465 268 E HA 0.283 -16.384 4.350 -35.028 0.000 0.195 268 E C 0.852 177.446 176.600 -0.010 0.000 1.028 268 E CA -0.126 56.264 56.400 -0.017 0.000 0.899 268 E CB 0.504 30.191 29.700 -0.022 0.000 1.032 268 E HN 0.534 nan 8.360 nan 0.000 0.468 269 L N 1.566 122.784 121.223 -0.008 0.000 2.325 269 L HA 0.436 -16.241 4.340 -35.028 0.000 0.278 269 L C -0.315 176.554 176.870 -0.001 0.000 1.023 269 L CA -0.806 54.033 54.840 -0.002 0.000 0.811 269 L CB 1.498 43.558 42.059 0.002 0.000 1.249 269 L HN -0.064 nan 8.230 nan 0.000 0.431 270 L N 3.243 124.467 121.223 0.002 0.000 2.272 270 L HA 0.588 -16.089 4.340 -35.028 0.000 0.289 270 L C -0.216 176.656 176.870 0.003 0.000 1.032 270 L CA -0.257 54.584 54.840 0.002 0.000 0.810 270 L CB 1.277 43.338 42.059 0.003 0.000 1.205 270 L HN 0.741 nan 8.230 nan 0.000 0.422 271 E N 0.000 120.202 120.200 0.003 0.000 2.725 271 E HA 0.000 -16.667 4.350 -35.028 0.000 0.291 271 E CA 0.000 56.403 56.400 0.004 0.000 0.976 271 E CB 0.000 29.703 29.700 0.006 0.000 0.812 271 E HN 0.000 nan 8.360 nan 0.000 0.440