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 2bwd_1_A DATA FIRST_RESID 7 DATA SEQUENCE VDISTLPRVK VDLVKPPFVH AHDQVAKTGP RVVEFTMTIE EKKLVIDREG DATA SEQUENCE TEIHAMTFNG SVPGPLMVVH ENDYVELRLI NPDTNTLLHN IDFHAATGAL DATA SEQUENCE GGGALTQVNP GEETTLRFKA TKPGVFVYHC APEGMVPWHV TSGMNGAIMV DATA SEQUENCE LPRDGLKDEK GQPLTYDKIY YVGEQDFYVP KDEAGNYKKY ETPGEAYEDA DATA SEQUENCE VKAMRTLTPT HIVFNGAVGA LTGDHALTAA VGERVLVVHS QANRDTRPHL DATA SEQUENCE IGGHGDYVWA TGKFRNPPDL DQETWLIPGG TAGAAFYTFR QPGVYAYVNH DATA SEQUENCE NLIEAFELGA AGHFKVTGEW NDDLMTSVVK PASM 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.090 176.094 -0.007 0.000 1.182 7 V CA 0.000 62.310 62.300 0.017 0.000 1.235 7 V CB 0.000 31.840 31.823 0.028 0.000 1.184 8 D N 3.376 123.759 120.400 -0.027 0.000 2.434 8 D HA 0.159 4.821 4.640 0.036 0.000 0.252 8 D C 1.094 177.337 176.300 -0.095 0.000 1.185 8 D CA 0.360 54.327 54.000 -0.054 0.000 0.886 8 D CB 1.015 41.790 40.800 -0.043 0.000 1.148 8 D HN 0.490 nan 8.370 nan 0.000 0.483 9 I N 2.537 123.009 120.570 -0.164 0.000 2.394 9 I HA -0.269 3.923 4.170 0.036 0.000 0.251 9 I C 2.258 178.268 176.117 -0.179 0.000 1.136 9 I CA 1.002 62.141 61.300 -0.269 0.000 1.425 9 I CB -0.236 37.484 38.000 -0.468 0.000 1.079 9 I HN 0.420 nan 8.210 nan 0.000 0.425 10 S N -0.299 115.326 115.700 -0.125 0.000 2.507 10 S HA -0.141 4.351 4.470 0.036 0.000 0.235 10 S C 1.916 176.474 174.600 -0.071 0.000 0.988 10 S CA 1.228 59.374 58.200 -0.091 0.000 0.944 10 S CB -0.982 62.176 63.200 -0.070 0.000 0.762 10 S HN 0.601 nan 8.310 nan 0.000 0.526 11 T N -0.307 114.208 114.554 -0.066 0.000 3.113 11 T HA 0.335 4.706 4.350 0.036 0.000 0.256 11 T C 0.585 175.259 174.700 -0.042 0.000 1.131 11 T CA -0.292 61.780 62.100 -0.047 0.000 1.074 11 T CB -0.547 68.300 68.868 -0.036 0.000 0.944 11 T HN 0.340 nan 8.240 nan 0.000 0.516 12 L N 1.831 123.021 121.223 -0.054 0.000 2.439 12 L HA 0.434 4.796 4.340 0.036 0.000 0.261 12 L C -2.051 174.798 176.870 -0.036 0.000 1.153 12 L CA -2.554 52.264 54.840 -0.036 0.000 0.808 12 L CB 0.213 42.252 42.059 -0.033 0.000 1.126 12 L HN 0.014 nan 8.230 nan 0.000 0.460 13 P HA 0.177 nan 4.420 nan 0.000 0.269 13 P C -1.054 176.225 177.300 -0.035 0.000 1.209 13 P CA -0.131 62.953 63.100 -0.028 0.000 0.776 13 P CB 0.484 32.172 31.700 -0.021 0.000 0.876 14 R N 0.872 121.345 120.500 -0.045 0.000 2.460 14 R HA 0.666 5.027 4.340 0.036 0.000 0.303 14 R C -1.059 175.203 176.300 -0.064 0.000 0.968 14 R CA -0.985 55.080 56.100 -0.058 0.000 0.889 14 R CB 1.823 32.086 30.300 -0.063 0.000 1.123 14 R HN 0.260 nan 8.270 nan 0.000 0.455 15 V N 3.303 123.166 119.914 -0.086 0.000 2.577 15 V HA 0.369 4.510 4.120 0.036 0.000 0.303 15 V C -1.291 174.699 176.094 -0.173 0.000 1.042 15 V CA -0.853 61.384 62.300 -0.105 0.000 0.872 15 V CB 1.885 33.660 31.823 -0.082 0.000 0.998 15 V HN 0.578 nan 8.190 nan 0.000 0.423 16 K N 5.537 125.840 120.400 -0.163 0.000 2.227 16 K HA 0.597 4.939 4.320 0.036 0.000 0.280 16 K C -1.109 175.334 176.600 -0.263 0.000 1.041 16 K CA -0.184 55.977 56.287 -0.211 0.000 0.905 16 K CB 1.407 33.827 32.500 -0.134 0.000 1.068 16 K HN 0.503 nan 8.250 nan 0.000 0.470 17 V N 4.453 124.103 119.914 -0.440 0.000 2.509 17 V HA 0.264 4.406 4.120 0.036 0.000 0.284 17 V C -0.393 175.534 176.094 -0.279 0.000 1.047 17 V CA -0.543 61.471 62.300 -0.476 0.000 0.952 17 V CB 1.504 32.762 31.823 -0.942 0.000 0.988 17 V HN 0.793 nan 8.190 nan 0.000 0.469 18 D N 4.989 125.287 120.400 -0.170 0.000 2.441 18 D HA 0.394 5.056 4.640 0.036 0.000 0.231 18 D C -0.182 176.119 176.300 0.000 0.000 1.073 18 D CA -0.219 53.748 54.000 -0.056 0.000 0.850 18 D CB 1.987 42.775 40.800 -0.020 0.000 1.062 18 D HN 0.305 nan 8.370 nan 0.000 0.524 19 L N 1.437 122.692 121.223 0.053 0.000 2.464 19 L HA 0.274 4.636 4.340 0.036 0.000 0.264 19 L C 0.672 177.649 176.870 0.178 0.000 1.199 19 L CA -0.392 54.543 54.840 0.158 0.000 0.818 19 L CB 0.787 42.962 42.059 0.193 0.000 1.102 19 L HN 0.170 nan 8.230 nan 0.000 0.473 20 V N -0.979 119.077 119.914 0.237 0.000 3.046 20 V HA 0.486 4.627 4.120 0.036 0.000 0.316 20 V C -0.393 175.847 176.094 0.244 0.000 1.104 20 V CA -1.216 61.216 62.300 0.219 0.000 1.006 20 V CB 1.720 33.684 31.823 0.234 0.000 1.058 20 V HN 0.690 nan 8.190 nan 0.000 0.440 21 K N 3.017 123.555 120.400 0.231 0.000 2.350 21 K HA 0.399 4.740 4.320 0.036 0.000 0.279 21 K C -2.319 174.455 176.600 0.290 0.000 1.027 21 K CA -1.680 54.744 56.287 0.228 0.000 0.969 21 K CB 0.940 33.550 32.500 0.184 0.000 0.954 21 K HN 0.692 nan 8.250 nan 0.000 0.474 22 P HA -0.016 nan 4.420 nan 0.000 0.267 22 P C -2.358 174.960 177.300 0.029 0.000 1.200 22 P CA -1.033 62.142 63.100 0.125 0.000 0.772 22 P CB 0.403 32.121 31.700 0.030 0.000 0.855 23 P HA 0.083 nan 4.420 nan 0.000 0.255 23 P C 0.080 177.297 177.300 -0.138 0.000 1.248 23 P CA 0.093 63.055 63.100 -0.230 0.000 0.807 23 P CB 0.101 31.543 31.700 -0.431 0.000 1.150 24 F N 0.295 120.375 119.950 0.217 0.000 2.435 24 F HA 0.216 4.766 4.527 0.038 0.000 0.316 24 F C 1.185 177.091 175.800 0.178 0.000 1.220 24 F CA -0.220 57.897 58.000 0.195 0.000 1.241 24 F CB 0.173 39.269 39.000 0.161 0.000 1.234 24 F HN -0.342 nan 8.300 nan 0.000 0.569 25 V N -0.119 119.984 119.914 0.314 0.000 2.760 25 V HA 0.239 4.381 4.120 0.036 0.000 0.309 25 V C -0.549 175.686 176.094 0.235 0.000 1.077 25 V CA -1.185 61.244 62.300 0.215 0.000 0.910 25 V CB 1.613 33.506 31.823 0.118 0.000 1.008 25 V HN 0.851 nan 8.190 nan 0.000 0.424 26 H N 2.612 121.826 119.070 0.241 0.000 2.822 26 H HA 0.592 5.170 4.556 0.036 0.000 0.373 26 H C 0.264 175.768 175.328 0.293 0.000 1.223 26 H CA 0.391 56.573 56.048 0.224 0.000 1.436 26 H CB 0.527 30.410 29.762 0.202 0.000 1.439 26 H HN 0.905 nan 8.280 nan 0.000 0.618 27 A N 2.870 125.908 122.820 0.364 0.000 2.462 27 A HA 0.377 4.719 4.320 0.036 0.000 0.243 27 A C -0.124 177.652 177.584 0.321 0.000 1.076 27 A CA 0.230 52.398 52.037 0.218 0.000 0.773 27 A CB -0.347 18.736 19.000 0.139 0.000 1.010 27 A HN 1.050 nan 8.150 nan 0.000 0.493 28 H N -0.218 118.910 119.070 0.096 0.000 2.902 28 H HA 0.495 5.072 4.556 0.036 0.000 0.297 28 H C -2.005 173.377 175.328 0.089 0.000 1.406 28 H CA -1.041 55.071 56.048 0.108 0.000 1.134 28 H CB 0.778 30.569 29.762 0.048 0.000 1.833 28 H HN 0.504 nan 8.280 nan 0.000 0.527 29 D N 0.877 121.408 120.400 0.220 0.000 2.256 29 D HA 0.170 4.831 4.640 0.036 0.000 0.246 29 D C 0.819 177.284 176.300 0.275 0.000 1.042 29 D CA -0.538 53.538 54.000 0.126 0.000 0.841 29 D CB 3.006 43.867 40.800 0.102 0.000 1.223 29 D HN 0.522 nan 8.370 nan 0.000 0.470 30 Q N 0.183 120.038 119.800 0.093 0.000 1.990 30 Q HA 0.002 4.364 4.340 0.036 0.000 0.200 30 Q C 0.435 176.556 176.000 0.201 0.000 0.980 30 Q CA 0.817 56.684 55.803 0.106 0.000 0.832 30 Q CB 0.242 28.879 28.738 -0.168 0.000 0.897 30 Q HN 0.278 nan 8.270 nan 0.000 0.427 31 V N 1.736 121.682 119.914 0.053 0.000 2.461 31 V HA 0.254 4.396 4.120 0.036 0.000 0.275 31 V C -0.088 175.937 176.094 -0.116 0.000 1.047 31 V CA -0.625 61.667 62.300 -0.014 0.000 0.955 31 V CB 0.851 32.645 31.823 -0.049 0.000 0.988 31 V HN 0.259 nan 8.190 nan 0.000 0.471 32 A N 5.771 128.395 122.820 -0.328 0.000 2.524 32 A HA 0.244 4.586 4.320 0.036 0.000 0.250 32 A C 1.129 178.579 177.584 -0.223 0.000 1.078 32 A CA -0.091 51.639 52.037 -0.511 0.000 0.761 32 A CB 0.057 18.698 19.000 -0.600 0.000 1.012 32 A HN 0.786 nan 8.150 nan 0.000 0.500 33 K N 1.298 121.602 120.400 -0.161 0.000 2.404 33 K HA 0.066 4.407 4.320 0.036 0.000 0.194 33 K C 0.703 177.258 176.600 -0.074 0.000 1.023 33 K CA 1.038 57.271 56.287 -0.090 0.000 1.094 33 K CB -0.103 32.363 32.500 -0.056 0.000 0.841 33 K HN 0.920 nan 8.250 nan 0.000 0.523 34 T N -3.562 110.940 114.554 -0.088 0.000 2.838 34 T HA 0.630 5.002 4.350 0.036 0.000 0.292 34 T C 0.642 175.303 174.700 -0.065 0.000 1.113 34 T CA -0.704 61.360 62.100 -0.060 0.000 1.008 34 T CB 1.910 70.754 68.868 -0.040 0.000 1.259 34 T HN 0.013 nan 8.240 nan 0.000 0.520 35 G N 0.742 109.518 108.800 -0.039 0.000 2.525 35 G HA2 0.554 4.535 3.960 0.036 0.000 0.276 35 G HA3 0.554 4.535 3.960 0.036 0.000 0.276 35 G C -2.300 172.592 174.900 -0.014 0.000 1.388 35 G CA -1.275 43.809 45.100 -0.027 0.000 1.050 35 G HN 0.800 nan 8.290 nan 0.000 0.520 36 P HA 0.193 nan 4.420 nan 0.000 0.267 36 P C -0.548 176.786 177.300 0.058 0.000 1.200 36 P CA 0.300 63.423 63.100 0.039 0.000 0.772 36 P CB 0.830 32.569 31.700 0.066 0.000 0.855 37 R N 0.436 120.982 120.500 0.076 0.000 2.808 37 R HA 0.531 4.892 4.340 0.036 0.000 0.272 37 R C -0.998 175.364 176.300 0.103 0.000 0.995 37 R CA -1.265 54.872 56.100 0.062 0.000 0.917 37 R CB 1.811 32.126 30.300 0.024 0.000 1.217 37 R HN 0.155 nan 8.270 nan 0.000 0.471 38 V N 2.630 122.571 119.914 0.046 0.000 2.389 38 V HA 0.176 4.317 4.120 0.036 0.000 0.264 38 V C -0.152 175.920 176.094 -0.037 0.000 1.049 38 V CA -0.460 61.851 62.300 0.019 0.000 0.932 38 V CB 1.176 32.969 31.823 -0.050 0.000 1.011 38 V HN 0.397 nan 8.190 nan 0.000 0.475 39 V N 5.403 125.289 119.914 -0.047 0.000 2.350 39 V HA 0.329 4.470 4.120 0.036 0.000 0.276 39 V C 0.215 176.172 176.094 -0.229 0.000 1.028 39 V CA -0.649 61.557 62.300 -0.157 0.000 0.860 39 V CB 1.187 32.956 31.823 -0.091 0.000 0.990 39 V HN 0.891 nan 8.190 nan 0.000 0.453 40 E N 4.761 124.759 120.200 -0.337 0.000 2.146 40 E HA 0.565 4.937 4.350 0.036 0.000 0.282 40 E C -1.318 175.029 176.600 -0.422 0.000 0.989 40 E CA -0.164 56.087 56.400 -0.248 0.000 0.799 40 E CB 1.273 30.873 29.700 -0.166 0.000 1.088 40 E HN 0.535 nan 8.360 nan 0.000 0.397 41 F N 0.694 120.591 119.950 -0.088 0.000 2.546 41 F HA 0.433 4.982 4.527 0.037 0.000 0.320 41 F C 0.299 176.071 175.800 -0.047 0.000 1.076 41 F CA -0.731 57.222 58.000 -0.078 0.000 0.928 41 F CB 2.337 41.287 39.000 -0.083 0.000 1.189 41 F HN 0.143 nan 8.300 nan 0.000 0.465 42 T N 3.624 118.273 114.554 0.160 0.000 2.861 42 T HA 0.668 5.039 4.350 0.036 0.000 0.287 42 T C -0.620 174.144 174.700 0.108 0.000 1.003 42 T CA -0.654 61.508 62.100 0.103 0.000 0.977 42 T CB 1.247 70.151 68.868 0.060 0.000 0.996 42 T HN 0.406 nan 8.240 nan 0.000 0.448 43 M N 2.056 121.713 119.600 0.095 0.000 2.457 43 M HA 0.419 4.920 4.480 0.036 0.000 0.300 43 M C -0.752 175.619 176.300 0.118 0.000 1.141 43 M CA -0.749 54.617 55.300 0.110 0.000 0.901 43 M CB 2.699 35.359 32.600 0.100 0.000 1.687 43 M HN 0.436 nan 8.290 nan 0.000 0.449 44 T N 3.344 117.964 114.554 0.111 0.000 2.770 44 T HA 0.554 4.925 4.350 0.036 0.000 0.283 44 T C 0.017 174.755 174.700 0.063 0.000 0.988 44 T CA -0.502 61.646 62.100 0.079 0.000 0.957 44 T CB 0.572 69.474 68.868 0.056 0.000 0.930 44 T HN 0.430 nan 8.240 nan 0.000 0.443 45 I N 3.245 123.825 120.570 0.016 0.000 2.648 45 I HA 0.135 4.326 4.170 0.036 0.000 0.284 45 I C 0.756 176.806 176.117 -0.111 0.000 1.153 45 I CA 0.416 61.643 61.300 -0.123 0.000 1.426 45 I CB 0.434 38.288 38.000 -0.245 0.000 1.381 45 I HN 0.547 nan 8.210 nan 0.000 0.571 46 E N 5.675 125.787 120.200 -0.145 0.000 2.283 46 E HA 0.264 4.635 4.350 0.036 0.000 0.258 46 E C -1.249 175.278 176.600 -0.122 0.000 0.893 46 E CA -0.618 55.727 56.400 -0.092 0.000 0.798 46 E CB 1.519 31.195 29.700 -0.040 0.000 1.242 46 E HN 0.505 nan 8.360 nan 0.000 0.414 47 E N 3.772 123.919 120.200 -0.089 0.000 2.259 47 E HA 0.181 4.553 4.350 0.036 0.000 0.281 47 E C -0.419 176.171 176.600 -0.018 0.000 1.037 47 E CA -0.014 56.353 56.400 -0.055 0.000 0.854 47 E CB 0.748 30.447 29.700 -0.003 0.000 1.051 47 E HN 0.319 nan 8.360 nan 0.000 0.409 48 K N 1.676 122.060 120.400 -0.027 0.000 2.568 48 K HA 0.391 4.733 4.320 0.036 0.000 0.273 48 K C -1.072 175.469 176.600 -0.098 0.000 0.951 48 K CA -1.072 55.192 56.287 -0.039 0.000 0.854 48 K CB 1.472 33.946 32.500 -0.044 0.000 1.424 48 K HN 0.070 nan 8.250 nan 0.000 0.427 49 K N 1.231 121.539 120.400 -0.153 0.000 2.350 49 K HA 0.266 4.607 4.320 0.036 0.000 0.279 49 K C -0.816 175.673 176.600 -0.185 0.000 1.027 49 K CA -0.577 55.550 56.287 -0.266 0.000 0.969 49 K CB 0.454 32.786 32.500 -0.280 0.000 0.954 49 K HN 0.393 nan 8.250 nan 0.000 0.474 50 L N 3.182 124.278 121.223 -0.212 0.000 2.410 50 L HA 0.306 4.667 4.340 0.036 0.000 0.270 50 L C -1.247 175.494 176.870 -0.215 0.000 0.983 50 L CA -0.729 54.002 54.840 -0.182 0.000 0.822 50 L CB 2.121 44.072 42.059 -0.181 0.000 1.285 50 L HN 0.315 nan 8.230 nan 0.000 0.409 51 V N 6.285 126.098 119.914 -0.168 0.000 2.406 51 V HA 0.241 4.383 4.120 0.036 0.000 0.272 51 V C 1.118 177.104 176.094 -0.180 0.000 1.043 51 V CA 0.075 62.275 62.300 -0.167 0.000 0.915 51 V CB 1.156 32.914 31.823 -0.110 0.000 0.988 51 V HN 0.786 nan 8.190 nan 0.000 0.466 52 I N 0.580 121.000 120.570 -0.250 0.000 4.139 52 I HA 0.451 4.642 4.170 0.036 0.000 0.335 52 I C 0.138 176.168 176.117 -0.145 0.000 1.327 52 I CA -0.138 61.006 61.300 -0.260 0.000 1.112 52 I CB 0.602 38.288 38.000 -0.524 0.000 1.058 52 I HN 0.648 nan 8.210 nan 0.000 0.396 53 D N -0.542 119.803 120.400 -0.091 0.000 2.626 53 D HA 0.309 4.971 4.640 0.036 0.000 0.278 53 D C 0.615 176.918 176.300 0.005 0.000 1.211 53 D CA -0.833 53.172 54.000 0.009 0.000 0.903 53 D CB 0.859 41.737 40.800 0.129 0.000 1.408 53 D HN -0.294 nan 8.370 nan 0.000 0.454 54 R N -0.189 120.325 120.500 0.023 0.000 2.189 54 R HA 0.016 4.378 4.340 0.036 0.000 0.218 54 R C 0.873 177.185 176.300 0.020 0.000 1.074 54 R CA 0.853 56.963 56.100 0.016 0.000 0.991 54 R CB -0.472 29.840 30.300 0.019 0.000 0.883 54 R HN 0.570 nan 8.270 nan 0.000 0.457 55 E N -0.595 119.627 120.200 0.037 0.000 2.427 55 E HA 0.063 4.434 4.350 0.036 0.000 0.196 55 E C 0.985 177.601 176.600 0.026 0.000 1.028 55 E CA 0.787 57.213 56.400 0.042 0.000 0.864 55 E CB 0.087 29.835 29.700 0.081 0.000 0.813 55 E HN 0.491 nan 8.360 nan 0.000 0.514 56 G N 0.388 109.190 108.800 0.004 0.000 2.141 56 G HA2 -0.265 3.716 3.960 0.036 0.000 0.231 56 G HA3 -0.265 3.716 3.960 0.036 0.000 0.231 56 G C 0.300 175.176 174.900 -0.041 0.000 0.984 56 G CA 0.167 45.255 45.100 -0.021 0.000 0.660 56 G HN 0.236 nan 8.290 nan 0.000 0.525 57 T N 0.888 115.418 114.554 -0.039 0.000 2.867 57 T HA 0.382 4.754 4.350 0.036 0.000 0.297 57 T C 0.186 174.772 174.700 -0.190 0.000 0.989 57 T CA 0.859 62.904 62.100 -0.093 0.000 1.159 57 T CB 1.432 70.221 68.868 -0.133 0.000 0.928 57 T HN 0.460 nan 8.240 nan 0.000 0.538 58 E N 3.200 123.295 120.200 -0.175 0.000 2.176 58 E HA 0.542 4.914 4.350 0.036 0.000 0.267 58 E C -0.362 176.106 176.600 -0.219 0.000 0.893 58 E CA -0.781 55.496 56.400 -0.204 0.000 0.761 58 E CB 0.786 30.390 29.700 -0.160 0.000 1.133 58 E HN 0.691 nan 8.360 nan 0.000 0.409 59 I N -0.073 120.328 120.570 -0.282 0.000 3.023 59 I HA 0.476 4.667 4.170 0.036 0.000 0.312 59 I C -0.491 175.474 176.117 -0.253 0.000 1.056 59 I CA -1.018 60.158 61.300 -0.207 0.000 1.033 59 I CB 1.914 39.713 38.000 -0.335 0.000 1.233 59 I HN 0.460 nan 8.210 nan 0.000 0.462 60 H N 2.848 121.904 119.070 -0.023 0.000 2.741 60 H HA 0.528 5.106 4.556 0.035 0.000 0.282 60 H C -0.211 175.072 175.328 -0.075 0.000 1.122 60 H CA -0.386 55.646 56.048 -0.027 0.000 1.293 60 H CB 1.214 30.995 29.762 0.032 0.000 1.415 60 H HN 0.799 nan 8.280 nan 0.000 0.472 61 A N 4.184 126.972 122.820 -0.053 0.000 2.302 61 A HA 0.514 4.856 4.320 0.036 0.000 0.285 61 A C 0.250 177.778 177.584 -0.093 0.000 1.105 61 A CA -0.511 51.495 52.037 -0.052 0.000 0.816 61 A CB 0.587 19.560 19.000 -0.044 0.000 1.067 61 A HN 0.709 nan 8.150 nan 0.000 0.489 62 M N 2.413 121.929 119.600 -0.140 0.000 2.078 62 M HA 0.353 4.854 4.480 0.036 0.000 0.320 62 M C -0.166 175.983 176.300 -0.252 0.000 0.969 62 M CA -0.253 54.904 55.300 -0.239 0.000 0.929 62 M CB 1.857 34.255 32.600 -0.336 0.000 1.504 62 M HN 0.853 nan 8.290 nan 0.000 0.419 63 T N -0.363 114.026 114.554 -0.275 0.000 2.908 63 T HA 0.704 5.076 4.350 0.036 0.000 0.290 63 T C -0.783 173.733 174.700 -0.307 0.000 1.034 63 T CA -0.650 61.330 62.100 -0.201 0.000 1.010 63 T CB 1.194 70.028 68.868 -0.058 0.000 1.068 63 T HN 0.283 nan 8.240 nan 0.000 0.481 64 F N 2.452 122.409 119.950 0.011 0.000 2.404 64 F HA 0.442 4.990 4.527 0.035 0.000 0.358 64 F C 1.231 177.066 175.800 0.057 0.000 1.120 64 F CA -0.515 57.508 58.000 0.038 0.000 1.144 64 F CB 0.373 39.450 39.000 0.128 0.000 1.133 64 F HN 0.751 nan 8.300 nan 0.000 0.495 65 N N 2.089 120.906 118.700 0.194 0.000 2.800 65 N HA -0.200 4.562 4.740 0.036 0.000 0.250 65 N C 0.998 176.569 175.510 0.101 0.000 1.078 65 N CA 1.377 54.512 53.050 0.142 0.000 0.804 65 N CB -1.144 37.445 38.487 0.169 0.000 1.135 65 N HN 1.077 nan 8.380 nan 0.000 0.565 66 G N -2.581 106.259 108.800 0.066 0.000 2.175 66 G HA2 -0.235 3.746 3.960 0.036 0.000 0.244 66 G HA3 -0.235 3.746 3.960 0.036 0.000 0.244 66 G C -0.024 174.900 174.900 0.041 0.000 0.982 66 G CA 0.874 45.997 45.100 0.037 0.000 0.641 66 G HN 1.456 nan 8.290 nan 0.000 0.527 67 S N -1.175 114.567 115.700 0.071 0.000 2.566 67 S HA 0.822 5.313 4.470 0.036 0.000 0.298 67 S C -0.681 173.961 174.600 0.070 0.000 1.083 67 S CA -0.567 57.673 58.200 0.066 0.000 0.978 67 S CB 3.120 66.373 63.200 0.087 0.000 1.073 67 S HN 1.012 nan 8.310 nan 0.000 0.491 68 V N 3.528 123.469 119.914 0.045 0.000 2.407 68 V HA 0.509 4.650 4.120 0.036 0.000 0.291 68 V C -2.078 174.006 176.094 -0.016 0.000 1.018 68 V CA -1.843 60.480 62.300 0.038 0.000 0.842 68 V CB 1.419 33.287 31.823 0.075 0.000 0.996 68 V HN 0.859 nan 8.190 nan 0.000 0.426 69 P HA 0.176 nan 4.420 nan 0.000 0.274 69 P C 0.387 177.759 177.300 0.120 0.000 1.260 69 P CA 0.081 63.183 63.100 0.002 0.000 0.793 69 P CB 0.846 32.495 31.700 -0.085 0.000 1.048 70 G N 0.423 109.348 108.800 0.208 0.000 2.664 70 G HA2 0.278 4.259 3.960 0.036 0.000 0.242 70 G HA3 0.278 4.259 3.960 0.036 0.000 0.242 70 G C -2.281 172.823 174.900 0.340 0.000 1.225 70 G CA -0.890 44.408 45.100 0.330 0.000 0.849 70 G HN 0.425 nan 8.290 nan 0.000 0.581 71 P HA 0.106 nan 4.420 nan 0.000 0.272 71 P C -0.314 177.156 177.300 0.284 0.000 1.230 71 P CA -0.588 62.706 63.100 0.323 0.000 0.788 71 P CB 1.011 32.875 31.700 0.273 0.000 0.949 72 L N 2.759 124.099 121.223 0.195 0.000 2.360 72 L HA 0.214 4.575 4.340 0.036 0.000 0.276 72 L C 0.280 177.234 176.870 0.141 0.000 1.121 72 L CA 0.350 55.168 54.840 -0.037 0.000 0.845 72 L CB -0.336 41.600 42.059 -0.205 0.000 1.143 72 L HN 0.296 nan 8.230 nan 0.000 0.452 73 M N 4.920 124.575 119.600 0.091 0.000 2.318 73 M HA 0.510 5.011 4.480 0.036 0.000 0.347 73 M C -0.907 175.476 176.300 0.138 0.000 1.175 73 M CA -0.584 54.778 55.300 0.102 0.000 1.075 73 M CB 1.695 34.038 32.600 -0.429 0.000 1.614 73 M HN 0.279 nan 8.290 nan 0.000 0.456 74 V N 3.719 123.882 119.914 0.414 0.000 2.577 74 V HA 0.720 4.861 4.120 0.036 0.000 0.303 74 V C -0.364 175.857 176.094 0.210 0.000 1.042 74 V CA -0.749 61.581 62.300 0.050 0.000 0.872 74 V CB 1.716 33.257 31.823 -0.469 0.000 0.998 74 V HN 0.779 nan 8.190 nan 0.000 0.423 75 V N 1.692 121.631 119.914 0.043 0.000 3.105 75 V HA 0.753 4.894 4.120 0.036 0.000 0.311 75 V C -0.974 175.012 176.094 -0.180 0.000 1.287 75 V CA -0.860 61.465 62.300 0.041 0.000 1.066 75 V CB 2.274 34.145 31.823 0.081 0.000 1.105 75 V HN 0.835 nan 8.190 nan 0.000 0.462 76 H N -0.428 118.670 119.070 0.047 0.000 2.616 76 H HA 0.559 5.137 4.556 0.036 0.000 0.353 76 H C -0.242 175.089 175.328 0.005 0.000 1.170 76 H CA -0.222 55.846 56.048 0.033 0.000 1.212 76 H CB 1.336 31.112 29.762 0.024 0.000 1.653 76 H HN 0.931 nan 8.280 nan 0.000 0.537 77 E N 0.953 121.234 120.200 0.134 0.000 2.529 77 E HA -0.163 4.209 4.350 0.036 0.000 0.259 77 E C -0.344 176.263 176.600 0.012 0.000 0.966 77 E CA 0.522 56.959 56.400 0.062 0.000 0.937 77 E CB -0.039 29.708 29.700 0.079 0.000 0.923 77 E HN 0.804 nan 8.360 nan 0.000 0.468 78 N N 2.121 120.778 118.700 -0.073 0.000 2.828 78 N HA -0.182 4.579 4.740 0.036 0.000 0.248 78 N C -1.052 174.323 175.510 -0.226 0.000 1.044 78 N CA 0.824 53.772 53.050 -0.169 0.000 0.851 78 N CB -0.461 37.965 38.487 -0.102 0.000 1.136 78 N HN 0.552 nan 8.380 nan 0.000 0.572 79 D N -0.245 120.070 120.400 -0.142 0.000 2.361 79 D HA 0.087 4.749 4.640 0.036 0.000 0.239 79 D C 0.104 176.190 176.300 -0.357 0.000 1.200 79 D CA 0.575 54.500 54.000 -0.126 0.000 0.915 79 D CB 0.294 41.088 40.800 -0.011 0.000 1.170 79 D HN 0.097 nan 8.370 nan 0.000 0.444 80 Y N -0.469 119.751 120.300 -0.133 0.000 2.330 80 Y HA 0.327 4.900 4.550 0.037 0.000 0.336 80 Y C 0.286 176.005 175.900 -0.302 0.000 1.036 80 Y CA -0.852 57.113 58.100 -0.225 0.000 1.125 80 Y CB 1.256 39.624 38.460 -0.155 0.000 1.194 80 Y HN -0.083 nan 8.280 nan 0.000 0.469 81 V N 3.674 123.295 119.914 -0.488 0.000 2.406 81 V HA 0.215 4.356 4.120 0.036 0.000 0.272 81 V C -0.184 175.697 176.094 -0.355 0.000 1.043 81 V CA -0.739 61.255 62.300 -0.511 0.000 0.915 81 V CB 1.154 32.233 31.823 -1.239 0.000 0.988 81 V HN 0.746 nan 8.190 nan 0.000 0.466 82 E N 4.396 124.542 120.200 -0.089 0.000 2.145 82 E HA 0.503 4.875 4.350 0.036 0.000 0.262 82 E C -1.471 175.155 176.600 0.043 0.000 0.883 82 E CA -0.759 55.615 56.400 -0.043 0.000 0.748 82 E CB 1.613 31.291 29.700 -0.036 0.000 1.140 82 E HN 0.580 nan 8.360 nan 0.000 0.417 83 L N 4.826 126.069 121.223 0.032 0.000 2.305 83 L HA 0.436 4.797 4.340 0.036 0.000 0.284 83 L C -0.724 176.192 176.870 0.076 0.000 1.013 83 L CA -0.437 54.454 54.840 0.085 0.000 0.819 83 L CB 1.276 43.384 42.059 0.082 0.000 1.227 83 L HN 0.473 nan 8.230 nan 0.000 0.417 84 R N 4.970 125.515 120.500 0.076 0.000 2.196 84 R HA 0.460 4.822 4.340 0.036 0.000 0.340 84 R C -1.507 174.839 176.300 0.076 0.000 1.043 84 R CA -0.646 55.492 56.100 0.064 0.000 0.883 84 R CB 0.648 30.977 30.300 0.048 0.000 1.078 84 R HN 0.685 nan 8.270 nan 0.000 0.462 85 L N 6.949 128.221 121.223 0.082 0.000 2.287 85 L HA 0.480 4.842 4.340 0.036 0.000 0.287 85 L C -1.083 175.841 176.870 0.091 0.000 1.022 85 L CA -0.336 54.564 54.840 0.100 0.000 0.814 85 L CB 1.393 43.526 42.059 0.122 0.000 1.217 85 L HN 0.604 nan 8.230 nan 0.000 0.420 86 I N 4.731 125.353 120.570 0.087 0.000 2.378 86 I HA 0.368 4.560 4.170 0.036 0.000 0.291 86 I C -0.348 175.808 176.117 0.066 0.000 0.992 86 I CA -0.538 60.803 61.300 0.069 0.000 1.154 86 I CB 1.589 39.623 38.000 0.056 0.000 1.315 86 I HN 0.550 nan 8.210 nan 0.000 0.448 87 N N 8.423 127.163 118.700 0.066 0.000 2.707 87 N HA 0.405 5.167 4.740 0.036 0.000 0.235 87 N C -2.717 172.827 175.510 0.056 0.000 1.028 87 N CA -2.142 50.949 53.050 0.069 0.000 0.906 87 N CB 1.004 39.557 38.487 0.111 0.000 1.131 87 N HN 0.147 nan 8.380 nan 0.000 0.509 88 P HA 0.073 nan 4.420 nan 0.000 0.270 88 P C 0.231 177.554 177.300 0.038 0.000 1.223 88 P CA -0.106 63.015 63.100 0.036 0.000 0.785 88 P CB 0.663 32.380 31.700 0.028 0.000 0.923 89 D N -1.108 119.311 120.400 0.032 0.000 2.378 89 D HA -0.115 4.546 4.640 0.036 0.000 0.227 89 D C 1.014 177.332 176.300 0.029 0.000 1.012 89 D CA 0.949 54.967 54.000 0.031 0.000 0.905 89 D CB -1.218 39.597 40.800 0.025 0.000 0.895 89 D HN 0.354 nan 8.370 nan 0.000 0.532 90 T N -3.391 111.180 114.554 0.029 0.000 3.085 90 T HA -0.025 4.346 4.350 0.036 0.000 0.263 90 T C 0.879 175.599 174.700 0.033 0.000 1.127 90 T CA -0.211 61.906 62.100 0.028 0.000 1.103 90 T CB -0.272 68.610 68.868 0.023 0.000 0.921 90 T HN -0.045 nan 8.240 nan 0.000 0.510 91 N N 1.270 119.995 118.700 0.041 0.000 2.445 91 N HA 0.228 4.989 4.740 0.036 0.000 0.264 91 N C 1.099 176.642 175.510 0.054 0.000 1.227 91 N CA 0.035 53.119 53.050 0.057 0.000 0.963 91 N CB 1.438 39.977 38.487 0.087 0.000 1.188 91 N HN 0.202 nan 8.380 nan 0.000 0.491 92 T N -0.459 114.128 114.554 0.054 0.000 3.023 92 T HA 0.300 4.672 4.350 0.036 0.000 0.249 92 T C 0.584 175.289 174.700 0.008 0.000 1.050 92 T CA 0.257 62.375 62.100 0.029 0.000 1.088 92 T CB 0.067 68.948 68.868 0.021 0.000 0.946 92 T HN 0.278 nan 8.240 nan 0.000 0.480 93 L N 1.802 123.020 121.223 -0.009 0.000 2.334 93 L HA 0.619 4.980 4.340 0.036 0.000 0.270 93 L C -0.418 176.305 176.870 -0.245 0.000 1.018 93 L CA -1.436 53.318 54.840 -0.143 0.000 0.811 93 L CB 1.457 43.350 42.059 -0.276 0.000 1.271 93 L HN 0.109 nan 8.230 nan 0.000 0.443 94 L N 1.509 122.584 121.223 -0.245 0.000 2.416 94 L HA 0.289 4.650 4.340 0.036 0.000 0.272 94 L C -0.464 176.126 176.870 -0.467 0.000 1.161 94 L CA 0.811 55.517 54.840 -0.225 0.000 0.845 94 L CB -0.096 41.886 42.059 -0.128 0.000 1.119 94 L HN 0.408 nan 8.230 nan 0.000 0.464 95 H N 3.191 122.262 119.070 0.002 0.000 2.977 95 H HA 0.604 5.182 4.556 0.035 0.000 0.350 95 H C -0.878 174.449 175.328 -0.002 0.000 1.238 95 H CA -0.713 55.324 56.048 -0.018 0.000 1.124 95 H CB 1.941 31.703 29.762 -0.002 0.000 1.866 95 H HN 0.792 nan 8.280 nan 0.000 0.550 96 N N 0.276 119.075 118.700 0.165 0.000 3.449 96 N HA 0.383 5.144 4.740 0.036 0.000 0.312 96 N C -1.511 174.117 175.510 0.196 0.000 1.582 96 N CA -0.676 52.455 53.050 0.136 0.000 0.850 96 N CB 1.893 40.415 38.487 0.058 0.000 1.822 96 N HN 0.632 nan 8.380 nan 0.000 0.577 97 I N -0.687 119.947 120.570 0.106 0.000 2.692 97 I HA 0.389 4.581 4.170 0.036 0.000 0.293 97 I C -1.863 174.186 176.117 -0.113 0.000 1.200 97 I CA -0.485 60.814 61.300 -0.002 0.000 1.036 97 I CB 1.930 39.837 38.000 -0.156 0.000 1.258 97 I HN 0.407 nan 8.210 nan 0.000 0.421 98 D N 7.138 127.375 120.400 -0.270 0.000 2.408 98 D HA 0.380 5.041 4.640 0.036 0.000 0.243 98 D C -1.208 174.856 176.300 -0.393 0.000 1.075 98 D CA 0.245 54.080 54.000 -0.275 0.000 0.832 98 D CB 1.455 42.023 40.800 -0.386 0.000 1.162 98 D HN 0.156 nan 8.370 nan 0.000 0.515 99 F N 1.376 121.183 119.950 -0.238 0.000 2.391 99 F HA 0.209 4.756 4.527 0.034 0.000 0.359 99 F C 1.940 177.642 175.800 -0.163 0.000 1.122 99 F CA -0.428 57.419 58.000 -0.254 0.000 1.120 99 F CB 0.995 39.661 39.000 -0.556 0.000 1.142 99 F HN 0.492 nan 8.300 nan 0.000 0.483 100 H N 1.944 121.011 119.070 -0.005 0.000 2.521 100 H HA -0.088 4.488 4.556 0.033 0.000 0.286 100 H C 1.889 177.132 175.328 -0.141 0.000 1.034 100 H CA 0.554 56.624 56.048 0.038 0.000 1.278 100 H CB 0.443 30.337 29.762 0.220 0.000 1.386 100 H HN 0.763 nan 8.280 nan 0.000 0.567 101 A N 1.069 123.671 122.820 -0.363 0.000 2.119 101 A HA 0.229 4.570 4.320 0.036 0.000 0.217 101 A C 1.406 178.604 177.584 -0.642 0.000 1.153 101 A CA 0.621 52.015 52.037 -1.073 0.000 0.692 101 A CB -0.046 18.479 19.000 -0.791 0.000 0.799 101 A HN 0.323 nan 8.150 nan 0.000 0.458 102 A N -1.044 121.387 122.820 -0.649 0.000 2.281 102 A HA 0.641 4.983 4.320 0.036 0.000 0.329 102 A C -0.100 177.296 177.584 -0.313 0.000 1.122 102 A CA -0.240 51.368 52.037 -0.716 0.000 0.850 102 A CB 0.612 18.846 19.000 -1.277 0.000 1.207 102 A HN 0.132 nan 8.150 nan 0.000 0.495 103 T N 0.578 115.018 114.554 -0.189 0.000 2.809 103 T HA 0.680 5.051 4.350 0.036 0.000 0.284 103 T C 0.060 174.724 174.700 -0.060 0.000 0.992 103 T CA 0.576 62.620 62.100 -0.093 0.000 0.957 103 T CB 0.932 69.770 68.868 -0.049 0.000 0.942 103 T HN 2.211 nan 8.240 nan 0.000 0.439 104 G N 1.939 110.709 108.800 -0.051 0.000 2.570 104 G HA2 0.405 4.386 3.960 0.036 0.000 0.686 104 G HA3 0.405 4.386 3.960 0.036 0.000 0.686 104 G C 0.186 175.069 174.900 -0.028 0.000 1.257 104 G CA -0.273 44.811 45.100 -0.027 0.000 0.846 104 G HN 1.801 nan 8.290 nan 0.000 0.627 105 A N -0.535 122.278 122.820 -0.012 0.000 2.640 105 A HA 0.088 4.429 4.320 0.036 0.000 0.300 105 A C 1.622 179.200 177.584 -0.010 0.000 1.499 105 A CA 1.790 53.824 52.037 -0.005 0.000 0.759 105 A CB -1.868 17.135 19.000 0.005 0.000 1.048 105 A HN 2.595 nan 8.150 nan 0.000 0.450 106 L N -4.404 116.810 121.223 -0.014 0.000 4.696 106 L HA -0.290 4.071 4.340 0.036 0.000 0.425 106 L C 1.597 178.450 176.870 -0.029 0.000 1.115 106 L CA 0.818 55.650 54.840 -0.013 0.000 0.996 106 L CB -1.895 40.163 42.059 -0.000 0.000 2.077 106 L HN 2.429 nan 8.230 nan 0.000 0.792 107 G N -1.740 107.029 108.800 -0.053 0.000 2.157 107 G HA2 0.153 4.135 3.960 0.036 0.000 0.239 107 G HA3 0.153 4.135 3.960 0.036 0.000 0.239 107 G C 1.040 175.899 174.900 -0.068 0.000 0.982 107 G CA 0.517 45.563 45.100 -0.089 0.000 0.650 107 G HN 1.712 nan 8.290 nan 0.000 0.527 108 G N -1.558 107.227 108.800 -0.026 0.000 2.231 108 G HA2 0.139 4.120 3.960 0.036 0.000 0.206 108 G HA3 0.139 4.120 3.960 0.036 0.000 0.206 108 G C 1.896 176.815 174.900 0.032 0.000 0.996 108 G CA 1.107 46.225 45.100 0.030 0.000 0.645 108 G HN 1.821 nan 8.290 nan 0.000 0.498 109 G N 1.007 109.809 108.800 0.004 0.000 2.432 109 G HA2 0.229 4.210 3.960 0.036 0.000 0.219 109 G HA3 0.229 4.210 3.960 0.036 0.000 0.219 109 G C 1.869 176.778 174.900 0.015 0.000 1.135 109 G CA 2.349 47.453 45.100 0.006 0.000 0.767 109 G HN 1.573 nan 8.290 nan 0.000 0.550 110 A N -0.059 122.769 122.820 0.013 0.000 2.119 110 A HA 0.320 4.661 4.320 0.036 0.000 0.217 110 A C 2.087 179.683 177.584 0.020 0.000 1.153 110 A CA 0.656 52.701 52.037 0.014 0.000 0.692 110 A CB -0.128 18.878 19.000 0.011 0.000 0.799 110 A HN 0.374 nan 8.150 nan 0.000 0.458 111 L N -0.893 120.348 121.223 0.029 0.000 2.693 111 L HA 0.089 4.451 4.340 0.036 0.000 0.235 111 L C 1.419 178.317 176.870 0.046 0.000 1.127 111 L CA 0.954 55.816 54.840 0.036 0.000 0.914 111 L CB 0.341 42.425 42.059 0.042 0.000 1.193 111 L HN 0.450 nan 8.230 nan 0.000 0.502 112 T N -4.771 109.813 114.554 0.051 0.000 3.252 112 T HA 0.191 4.563 4.350 0.036 0.000 0.286 112 T C 0.451 175.189 174.700 0.064 0.000 1.013 112 T CA -0.413 61.727 62.100 0.066 0.000 0.914 112 T CB 0.047 68.968 68.868 0.088 0.000 1.131 112 T HN 0.066 nan 8.240 nan 0.000 0.529 113 Q N 2.285 122.111 119.800 0.043 0.000 2.263 113 Q HA 0.413 4.774 4.340 0.036 0.000 0.270 113 Q C -0.279 175.745 176.000 0.040 0.000 1.104 113 Q CA -0.388 55.435 55.803 0.033 0.000 0.909 113 Q CB 0.838 29.584 28.738 0.013 0.000 1.214 113 Q HN 0.552 nan 8.270 nan 0.000 0.400 114 V N 0.654 120.601 119.914 0.056 0.000 2.444 114 V HA 0.453 4.595 4.120 0.036 0.000 0.294 114 V C -0.202 175.925 176.094 0.055 0.000 1.022 114 V CA -1.156 61.181 62.300 0.061 0.000 0.850 114 V CB 1.500 33.374 31.823 0.084 0.000 0.992 114 V HN 0.609 nan 8.190 nan 0.000 0.426 115 N N 4.102 122.823 118.700 0.036 0.000 2.424 115 N HA 0.387 5.148 4.740 0.036 0.000 0.257 115 N C -2.693 172.844 175.510 0.046 0.000 1.250 115 N CA -1.165 51.901 53.050 0.027 0.000 0.946 115 N CB 1.057 39.553 38.487 0.015 0.000 1.175 115 N HN 0.435 nan 8.380 nan 0.000 0.477 116 P HA 0.011 nan 4.420 nan 0.000 0.262 116 P C 0.702 178.026 177.300 0.039 0.000 1.182 116 P CA 0.809 63.940 63.100 0.052 0.000 0.761 116 P CB 0.214 31.940 31.700 0.044 0.000 0.795 117 G N 1.434 110.258 108.800 0.040 0.000 2.175 117 G HA2 -0.206 3.775 3.960 0.036 0.000 0.244 117 G HA3 -0.206 3.775 3.960 0.036 0.000 0.244 117 G C -0.072 174.848 174.900 0.033 0.000 0.982 117 G CA -0.266 44.853 45.100 0.032 0.000 0.641 117 G HN 0.550 nan 8.290 nan 0.000 0.527 118 E N 0.196 120.419 120.200 0.039 0.000 2.263 118 E HA 0.614 4.986 4.350 0.036 0.000 0.264 118 E C 0.074 176.702 176.600 0.047 0.000 0.923 118 E CA -0.560 55.863 56.400 0.039 0.000 0.802 118 E CB 1.428 31.151 29.700 0.039 0.000 1.228 118 E HN 0.612 nan 8.360 nan 0.000 0.417 119 E N 0.021 120.247 120.200 0.044 0.000 2.445 119 E HA 0.681 5.053 4.350 0.036 0.000 0.273 119 E C -1.087 175.542 176.600 0.048 0.000 0.961 119 E CA -0.814 55.616 56.400 0.050 0.000 0.807 119 E CB 2.467 32.193 29.700 0.044 0.000 1.362 119 E HN 0.322 nan 8.360 nan 0.000 0.453 120 T N -0.442 114.144 114.554 0.054 0.000 2.840 120 T HA 0.437 4.808 4.350 0.036 0.000 0.317 120 T C -1.606 173.126 174.700 0.054 0.000 1.401 120 T CA -0.447 61.684 62.100 0.051 0.000 1.028 120 T CB 2.072 70.975 68.868 0.058 0.000 1.317 120 T HN 0.476 nan 8.240 nan 0.000 0.495 121 T N 3.242 117.823 114.554 0.046 0.000 2.840 121 T HA 0.626 4.998 4.350 0.036 0.000 0.287 121 T C -1.139 173.590 174.700 0.049 0.000 0.991 121 T CA -0.468 61.658 62.100 0.045 0.000 0.964 121 T CB 1.097 69.981 68.868 0.027 0.000 0.954 121 T HN 0.531 nan 8.240 nan 0.000 0.438 122 L N 3.353 124.616 121.223 0.065 0.000 2.325 122 L HA 0.763 5.124 4.340 0.036 0.000 0.278 122 L C -0.217 176.687 176.870 0.057 0.000 1.023 122 L CA -0.578 54.311 54.840 0.082 0.000 0.811 122 L CB 1.326 43.466 42.059 0.135 0.000 1.249 122 L HN 0.572 nan 8.230 nan 0.000 0.431 123 R N 4.106 124.642 120.500 0.061 0.000 2.599 123 R HA 0.701 5.063 4.340 0.036 0.000 0.295 123 R C -1.772 174.601 176.300 0.122 0.000 0.963 123 R CA -0.577 55.538 56.100 0.025 0.000 0.883 123 R CB 1.301 31.605 30.300 0.006 0.000 1.171 123 R HN 0.666 nan 8.270 nan 0.000 0.450 124 F N 0.466 120.389 119.950 -0.046 0.000 2.613 124 F HA 0.504 5.052 4.527 0.036 0.000 0.310 124 F C -1.350 174.411 175.800 -0.065 0.000 1.085 124 F CA -1.246 56.722 58.000 -0.055 0.000 0.945 124 F CB 1.344 40.253 39.000 -0.152 0.000 1.298 124 F HN 0.299 nan 8.300 nan 0.000 0.455 125 K N 2.128 122.565 120.400 0.062 0.000 2.258 125 K HA 0.686 5.027 4.320 0.036 0.000 0.284 125 K C -0.424 176.128 176.600 -0.080 0.000 1.051 125 K CA -0.548 55.574 56.287 -0.276 0.000 0.923 125 K CB 1.249 33.559 32.500 -0.317 0.000 1.046 125 K HN 0.935 nan 8.250 nan 0.000 0.474 126 A N 3.897 126.589 122.820 -0.213 0.000 3.004 126 A HA 0.075 4.417 4.320 0.036 0.000 0.286 126 A C 0.995 178.534 177.584 -0.075 0.000 1.632 126 A CA -0.351 51.643 52.037 -0.072 0.000 1.339 126 A CB -0.647 18.280 19.000 -0.122 0.000 1.136 126 A HN 0.915 nan 8.150 nan 0.000 0.577 127 T N -1.497 113.024 114.554 -0.056 0.000 3.085 127 T HA 0.108 4.479 4.350 0.036 0.000 0.263 127 T C 0.609 175.314 174.700 0.009 0.000 1.127 127 T CA 0.799 62.875 62.100 -0.040 0.000 1.103 127 T CB -0.181 68.668 68.868 -0.032 0.000 0.921 127 T HN 0.499 nan 8.240 nan 0.000 0.510 128 K N 2.447 122.868 120.400 0.034 0.000 2.426 128 K HA 0.461 4.802 4.320 0.036 0.000 0.254 128 K C -3.050 173.696 176.600 0.242 0.000 0.936 128 K CA -2.422 53.946 56.287 0.135 0.000 0.801 128 K CB 2.343 34.965 32.500 0.203 0.000 1.139 128 K HN 0.066 nan 8.250 nan 0.000 0.424 129 P HA 0.350 nan 4.420 nan 0.000 0.284 129 P C -0.282 177.068 177.300 0.083 0.000 1.253 129 P CA -0.078 63.158 63.100 0.227 0.000 0.800 129 P CB 1.587 33.412 31.700 0.208 0.000 0.961 130 G N 0.658 109.416 108.800 -0.069 0.000 2.356 130 G HA2 0.329 4.311 3.960 0.036 0.000 0.300 130 G HA3 0.329 4.311 3.960 0.036 0.000 0.300 130 G C -1.150 173.383 174.900 -0.611 0.000 1.331 130 G CA -0.388 44.149 45.100 -0.939 0.000 0.905 130 G HN 0.496 nan 8.290 nan 0.000 0.587 131 V N -1.966 117.464 119.914 -0.806 0.000 2.481 131 V HA 0.928 5.069 4.120 0.036 0.000 0.286 131 V C -0.526 175.290 176.094 -0.463 0.000 1.042 131 V CA -0.916 61.178 62.300 -0.343 0.000 0.928 131 V CB 0.868 32.567 31.823 -0.206 0.000 0.986 131 V HN 0.779 nan 8.190 nan 0.000 0.462 132 F N 1.522 121.435 119.950 -0.062 0.000 2.588 132 F HA 0.660 5.215 4.527 0.048 0.000 0.310 132 F C 0.078 175.853 175.800 -0.042 0.000 1.082 132 F CA -1.025 56.978 58.000 0.005 0.000 0.929 132 F CB 2.146 41.189 39.000 0.072 0.000 1.254 132 F HN 0.414 nan 8.300 nan 0.000 0.455 133 V N 2.557 122.527 119.914 0.093 0.000 2.811 133 V HA 0.095 4.236 4.120 0.036 0.000 0.302 133 V C -0.677 175.273 176.094 -0.240 0.000 1.063 133 V CA -0.204 61.990 62.300 -0.176 0.000 1.088 133 V CB 0.448 32.095 31.823 -0.293 0.000 0.982 133 V HN 0.636 nan 8.190 nan 0.000 0.485 134 Y N 2.930 123.064 120.300 -0.277 0.000 2.524 134 Y HA 0.878 5.450 4.550 0.037 0.000 0.344 134 Y C -0.503 175.228 175.900 -0.282 0.000 1.012 134 Y CA -1.558 56.242 58.100 -0.500 0.000 1.068 134 Y CB 1.408 39.307 38.460 -0.936 0.000 1.249 134 Y HN 0.865 nan 8.280 nan 0.000 0.468 135 H N 0.017 119.047 119.070 -0.066 0.000 3.068 135 H HA 0.464 5.041 4.556 0.034 0.000 0.342 135 H C -1.452 174.009 175.328 0.221 0.000 1.284 135 H CA -1.514 54.610 56.048 0.128 0.000 1.181 135 H CB 0.654 30.433 29.762 0.029 0.000 1.898 135 H HN 1.149 nan 8.280 nan 0.000 0.540 136 C N 2.075 121.672 119.300 0.495 0.000 2.676 136 C HA 0.737 5.218 4.460 0.036 0.000 0.416 136 C C 0.746 175.919 174.990 0.306 0.000 1.299 136 C CA 0.746 59.961 59.018 0.329 0.000 2.048 136 C CB -1.086 26.804 27.740 0.249 0.000 2.713 136 C HN 1.051 nan 8.230 nan 0.000 0.624 137 A N 6.218 129.118 122.820 0.134 0.000 3.277 137 A HA 0.514 4.855 4.320 0.036 0.000 0.281 137 A C -2.973 174.607 177.584 -0.007 0.000 1.179 137 A CA -0.630 51.481 52.037 0.123 0.000 0.879 137 A CB 0.212 19.326 19.000 0.190 0.000 1.374 137 A HN 0.709 nan 8.150 nan 0.000 0.590 138 P HA 0.242 nan 4.420 nan 0.000 0.281 138 P C -0.041 177.217 177.300 -0.070 0.000 1.252 138 P CA -0.093 62.912 63.100 -0.158 0.000 0.778 138 P CB 0.726 32.207 31.700 -0.364 0.000 0.895 139 E N 2.482 122.663 120.200 -0.033 0.000 2.608 139 E HA 0.074 4.446 4.350 0.036 0.000 0.259 139 E C 1.141 177.742 176.600 0.001 0.000 0.951 139 E CA 1.153 57.551 56.400 -0.003 0.000 0.945 139 E CB -0.494 29.205 29.700 -0.002 0.000 0.916 139 E HN 0.797 nan 8.360 nan 0.000 0.477 140 G N 4.311 113.126 108.800 0.025 0.000 2.234 140 G HA2 -0.241 3.740 3.960 0.036 0.000 0.260 140 G HA3 -0.241 3.740 3.960 0.036 0.000 0.260 140 G C 0.568 175.512 174.900 0.073 0.000 0.987 140 G CA 0.486 45.609 45.100 0.038 0.000 0.625 140 G HN 0.542 nan 8.290 nan 0.000 0.532 141 M N 0.652 120.306 119.600 0.091 0.000 2.625 141 M HA 0.290 4.791 4.480 0.036 0.000 0.396 141 M C 1.878 178.337 176.300 0.265 0.000 1.174 141 M CA 0.094 55.525 55.300 0.218 0.000 0.898 141 M CB 0.755 33.500 32.600 0.243 0.000 1.450 141 M HN 0.068 nan 8.290 nan 0.000 0.522 142 V N 2.301 122.314 119.914 0.164 0.000 2.237 142 V HA -0.136 4.005 4.120 0.036 0.000 0.245 142 V C -0.372 175.843 176.094 0.202 0.000 1.046 142 V CA 2.145 64.538 62.300 0.156 0.000 1.007 142 V CB -1.735 30.163 31.823 0.125 0.000 0.638 142 V HN 0.263 nan 8.190 nan 0.000 0.445 143 P HA -0.187 nan 4.420 nan 0.000 0.220 143 P C 1.423 178.880 177.300 0.263 0.000 1.148 143 P CA 1.507 64.695 63.100 0.147 0.000 0.803 143 P CB -0.164 31.580 31.700 0.072 0.000 0.782 144 W N 1.510 122.899 121.300 0.149 0.000 2.335 144 W HA -0.181 4.500 4.660 0.035 0.000 0.311 144 W C 2.469 179.091 176.519 0.173 0.000 1.213 144 W CA 1.650 59.104 57.345 0.183 0.000 1.274 144 W CB -1.381 28.238 29.460 0.263 0.000 1.148 144 W HN 0.096 nan 8.180 nan 0.000 0.498 145 H N -1.300 117.804 119.070 0.057 0.000 2.357 145 H HA -0.141 4.436 4.556 0.035 0.000 0.301 145 H C 2.199 177.512 175.328 -0.026 0.000 1.082 145 H CA 2.043 58.029 56.048 -0.104 0.000 1.342 145 H CB -0.518 29.235 29.762 -0.016 0.000 1.389 145 H HN 0.004 nan 8.280 nan 0.000 0.511 146 V N 0.925 120.935 119.914 0.160 0.000 2.295 146 V HA -0.224 3.917 4.120 0.036 0.000 0.246 146 V C 2.657 178.776 176.094 0.042 0.000 1.049 146 V CA 2.273 64.616 62.300 0.073 0.000 1.024 146 V CB -0.745 31.063 31.823 -0.025 0.000 0.648 146 V HN 0.614 nan 8.190 nan 0.000 0.447 147 T N -3.382 111.230 114.554 0.096 0.000 3.148 147 T HA 0.016 4.387 4.350 0.036 0.000 0.253 147 T C 1.402 176.220 174.700 0.197 0.000 1.134 147 T CA 0.954 63.140 62.100 0.143 0.000 1.051 147 T CB -0.020 69.028 68.868 0.301 0.000 0.959 147 T HN 0.325 nan 8.240 nan 0.000 0.525 148 S N 0.492 116.257 115.700 0.107 0.000 2.605 148 S HA 0.481 4.972 4.470 0.036 0.000 0.217 148 S C 1.645 176.327 174.600 0.136 0.000 0.958 148 S CA 0.121 58.389 58.200 0.113 0.000 0.919 148 S CB -0.037 63.049 63.200 -0.190 0.000 0.780 148 S HN 0.945 nan 8.310 nan 0.000 0.507 149 G N 1.470 110.305 108.800 0.058 0.000 2.163 149 G HA2 -0.229 3.752 3.960 0.036 0.000 0.213 149 G HA3 -0.229 3.752 3.960 0.036 0.000 0.213 149 G C 0.184 175.089 174.900 0.009 0.000 0.991 149 G CA -0.064 45.049 45.100 0.022 0.000 0.653 149 G HN 0.466 nan 8.290 nan 0.000 0.518 150 M N 1.746 121.344 119.600 -0.002 0.000 3.561 150 M HA 0.425 4.926 4.480 0.036 0.000 0.230 150 M C 0.192 176.645 176.300 0.255 0.000 1.387 150 M CA 0.035 55.327 55.300 -0.013 0.000 1.570 150 M CB -0.594 31.912 32.600 -0.156 0.000 1.057 150 M HN 0.555 nan 8.290 nan 0.000 0.607 151 N N -0.091 118.768 118.700 0.265 0.000 2.598 151 N HA 0.846 5.608 4.740 0.036 0.000 0.263 151 N C -0.856 174.604 175.510 -0.083 0.000 1.254 151 N CA -0.906 52.227 53.050 0.138 0.000 0.863 151 N CB 1.380 39.892 38.487 0.041 0.000 1.586 151 N HN 0.181 nan 8.380 nan 0.000 0.491 152 G N -0.632 107.776 108.800 -0.652 0.000 2.871 152 G HA2 0.903 4.884 3.960 0.036 0.000 0.282 152 G HA3 0.903 4.884 3.960 0.036 0.000 0.282 152 G C -1.748 172.578 174.900 -0.958 0.000 1.212 152 G CA -0.340 44.289 45.100 -0.785 0.000 0.812 152 G HN 1.065 nan 8.290 nan 0.000 0.547 153 A N -1.054 121.258 122.820 -0.847 0.000 2.606 153 A HA 0.769 5.110 4.320 0.036 0.000 0.293 153 A C -1.772 175.756 177.584 -0.094 0.000 1.082 153 A CA -0.452 51.324 52.037 -0.434 0.000 0.685 153 A CB 1.559 20.282 19.000 -0.461 0.000 1.284 153 A HN 1.436 nan 8.150 nan 0.000 0.408 154 I N 1.071 121.697 120.570 0.094 0.000 2.545 154 I HA 0.665 4.857 4.170 0.036 0.000 0.292 154 I C -0.721 175.465 176.117 0.116 0.000 1.040 154 I CA -0.966 60.417 61.300 0.138 0.000 1.068 154 I CB 1.550 39.712 38.000 0.269 0.000 1.251 154 I HN 0.838 nan 8.210 nan 0.000 0.424 155 M N 8.057 127.675 119.600 0.031 0.000 2.205 155 M HA 0.483 4.984 4.480 0.036 0.000 0.344 155 M C -1.739 174.602 176.300 0.069 0.000 1.085 155 M CA -0.614 54.715 55.300 0.049 0.000 1.001 155 M CB 1.338 33.912 32.600 -0.044 0.000 1.626 155 M HN 0.402 nan 8.290 nan 0.000 0.442 156 V N 7.070 127.085 119.914 0.168 0.000 2.293 156 V HA 0.335 4.476 4.120 0.036 0.000 0.275 156 V C -0.105 176.086 176.094 0.161 0.000 1.021 156 V CA -0.619 61.759 62.300 0.130 0.000 0.815 156 V CB 0.764 32.702 31.823 0.192 0.000 1.025 156 V HN 0.828 nan 8.190 nan 0.000 0.448 157 L N 7.020 128.235 121.223 -0.014 0.000 2.417 157 L HA 0.370 4.731 4.340 0.036 0.000 0.268 157 L C -2.055 174.867 176.870 0.087 0.000 1.158 157 L CA -1.619 53.208 54.840 -0.022 0.000 0.819 157 L CB 1.070 42.988 42.059 -0.235 0.000 1.112 157 L HN 0.370 nan 8.230 nan 0.000 0.458 158 P HA 0.046 nan 4.420 nan 0.000 0.267 158 P C 0.016 177.417 177.300 0.168 0.000 1.200 158 P CA -0.036 63.121 63.100 0.096 0.000 0.772 158 P CB 0.481 32.195 31.700 0.023 0.000 0.855 159 R N 1.190 121.768 120.500 0.131 0.000 2.152 159 R HA -0.153 4.208 4.340 0.036 0.000 0.232 159 R C 0.868 177.175 176.300 0.011 0.000 1.117 159 R CA 1.444 57.584 56.100 0.067 0.000 0.981 159 R CB -0.316 29.982 30.300 -0.003 0.000 0.870 159 R HN 0.523 nan 8.270 nan 0.000 0.451 160 D N -0.293 120.114 120.400 0.011 0.000 2.427 160 D HA 0.153 4.815 4.640 0.036 0.000 0.224 160 D C 0.195 176.481 176.300 -0.024 0.000 1.157 160 D CA 0.516 54.507 54.000 -0.016 0.000 0.828 160 D CB 0.228 41.015 40.800 -0.021 0.000 0.974 160 D HN 0.319 nan 8.370 nan 0.000 0.498 161 G N -0.034 108.763 108.800 -0.004 0.000 2.750 161 G HA2 -0.245 3.736 3.960 0.036 0.000 0.228 161 G HA3 -0.245 3.736 3.960 0.036 0.000 0.228 161 G C -0.340 174.477 174.900 -0.139 0.000 1.367 161 G CA -0.372 44.693 45.100 -0.058 0.000 0.871 161 G HN 0.274 nan 8.290 nan 0.000 0.560 162 L N 0.380 121.480 121.223 -0.205 0.000 2.436 162 L HA 0.560 4.922 4.340 0.036 0.000 0.265 162 L C 0.585 177.363 176.870 -0.153 0.000 1.168 162 L CA -0.435 54.233 54.840 -0.286 0.000 0.815 162 L CB 0.846 42.700 42.059 -0.342 0.000 1.109 162 L HN 0.460 nan 8.230 nan 0.000 0.462 163 K N 1.063 121.417 120.400 -0.078 0.000 2.426 163 K HA 0.344 4.685 4.320 0.036 0.000 0.251 163 K C -1.042 175.549 176.600 -0.016 0.000 0.941 163 K CA -0.838 55.416 56.287 -0.056 0.000 0.808 163 K CB 2.217 34.709 32.500 -0.015 0.000 1.265 163 K HN 0.595 nan 8.250 nan 0.000 0.432 164 D N 0.217 120.523 120.400 -0.158 0.000 2.440 164 D HA -0.052 4.610 4.640 0.036 0.000 0.269 164 D C 0.955 177.223 176.300 -0.055 0.000 1.249 164 D CA -0.120 53.751 54.000 -0.215 0.000 1.055 164 D CB 0.458 41.036 40.800 -0.371 0.000 1.104 164 D HN 0.500 nan 8.370 nan 0.000 0.561 165 E N -0.038 120.149 120.200 -0.022 0.000 2.409 165 E HA -0.204 4.167 4.350 0.036 0.000 0.198 165 E C 0.677 177.279 176.600 0.004 0.000 1.024 165 E CA 1.043 57.444 56.400 0.002 0.000 0.861 165 E CB -0.292 29.407 29.700 -0.001 0.000 0.788 165 E HN 0.572 nan 8.360 nan 0.000 0.521 166 K N -0.367 120.029 120.400 -0.006 0.000 2.358 166 K HA 0.245 4.586 4.320 0.036 0.000 0.200 166 K C 0.780 177.373 176.600 -0.012 0.000 1.030 166 K CA 0.371 56.654 56.287 -0.007 0.000 1.097 166 K CB 0.791 33.287 32.500 -0.008 0.000 0.862 166 K HN 0.257 nan 8.250 nan 0.000 0.534 167 G N 1.280 110.071 108.800 -0.016 0.000 2.176 167 G HA2 -0.253 3.728 3.960 0.036 0.000 0.253 167 G HA3 -0.253 3.728 3.960 0.036 0.000 0.253 167 G C -0.111 174.768 174.900 -0.036 0.000 0.979 167 G CA -0.138 44.953 45.100 -0.017 0.000 0.641 167 G HN 0.233 nan 8.290 nan 0.000 0.530 168 Q N 1.029 120.795 119.800 -0.057 0.000 2.260 168 Q HA 0.542 4.904 4.340 0.036 0.000 0.242 168 Q C -1.939 173.997 176.000 -0.107 0.000 0.932 168 Q CA -1.719 54.041 55.803 -0.071 0.000 0.891 168 Q CB 1.209 29.905 28.738 -0.070 0.000 1.222 168 Q HN 0.280 nan 8.270 nan 0.000 0.453 169 P HA 0.054 nan 4.420 nan 0.000 0.271 169 P C -0.988 176.200 177.300 -0.187 0.000 1.218 169 P CA 0.193 63.222 63.100 -0.119 0.000 0.780 169 P CB 0.590 32.240 31.700 -0.084 0.000 0.901 170 L N 2.490 123.577 121.223 -0.228 0.000 2.343 170 L HA 0.396 4.757 4.340 0.036 0.000 0.278 170 L C 0.087 176.910 176.870 -0.078 0.000 0.996 170 L CA -0.180 54.453 54.840 -0.346 0.000 0.831 170 L CB 1.865 43.478 42.059 -0.745 0.000 1.232 170 L HN 0.264 nan 8.230 nan 0.000 0.413 171 T N 1.736 116.355 114.554 0.108 0.000 2.809 171 T HA 0.446 4.817 4.350 0.036 0.000 0.284 171 T C -0.639 174.221 174.700 0.268 0.000 0.992 171 T CA -0.475 61.674 62.100 0.081 0.000 0.957 171 T CB 0.665 69.518 68.868 -0.026 0.000 0.942 171 T HN 0.294 nan 8.240 nan 0.000 0.439 172 Y N 0.758 121.205 120.300 0.246 0.000 2.301 172 Y HA 0.514 5.086 4.550 0.036 0.000 0.325 172 Y C 0.707 176.601 175.900 -0.010 0.000 1.203 172 Y CA -1.062 57.060 58.100 0.036 0.000 1.255 172 Y CB 0.579 39.029 38.460 -0.018 0.000 1.232 172 Y HN 0.445 nan 8.280 nan 0.000 0.501 173 D N 1.217 121.674 120.400 0.095 0.000 2.240 173 D HA 0.048 4.710 4.640 0.036 0.000 0.206 173 D C -0.099 176.252 176.300 0.085 0.000 0.963 173 D CA 1.008 55.039 54.000 0.051 0.000 0.863 173 D CB 0.373 41.188 40.800 0.025 0.000 0.973 173 D HN 0.568 nan 8.370 nan 0.000 0.501 174 K N 0.160 120.626 120.400 0.110 0.000 2.477 174 K HA 0.599 4.940 4.320 0.036 0.000 0.255 174 K C -1.012 175.559 176.600 -0.049 0.000 0.952 174 K CA -0.671 55.617 56.287 0.003 0.000 0.826 174 K CB 3.332 35.784 32.500 -0.081 0.000 1.331 174 K HN -0.117 nan 8.250 nan 0.000 0.437 175 I N 1.430 121.875 120.570 -0.207 0.000 2.686 175 I HA 0.463 4.655 4.170 0.036 0.000 0.295 175 I C -1.805 174.090 176.117 -0.371 0.000 1.114 175 I CA -0.776 60.359 61.300 -0.275 0.000 1.038 175 I CB 1.397 39.233 38.000 -0.273 0.000 1.238 175 I HN 0.559 nan 8.210 nan 0.000 0.420 176 Y N 5.761 126.036 120.300 -0.041 0.000 2.545 176 Y HA 0.427 4.997 4.550 0.034 0.000 0.348 176 Y C -1.166 174.722 175.900 -0.019 0.000 1.002 176 Y CA -0.619 57.428 58.100 -0.087 0.000 1.039 176 Y CB 1.742 40.089 38.460 -0.189 0.000 1.271 176 Y HN 0.399 nan 8.280 nan 0.000 0.467 177 Y N 2.313 122.617 120.300 0.007 0.000 2.345 177 Y HA 0.650 5.220 4.550 0.032 0.000 0.331 177 Y C -1.376 174.428 175.900 -0.159 0.000 0.959 177 Y CA -1.916 56.147 58.100 -0.062 0.000 1.204 177 Y CB 0.774 39.213 38.460 -0.034 0.000 1.135 177 Y HN 0.350 nan 8.280 nan 0.000 0.477 178 V N 6.561 126.215 119.914 -0.433 0.000 2.333 178 V HA 0.516 4.657 4.120 0.036 0.000 0.274 178 V C 0.616 176.172 176.094 -0.897 0.000 1.028 178 V CA -0.437 61.413 62.300 -0.750 0.000 0.851 178 V CB 0.934 32.248 31.823 -0.848 0.000 1.000 178 V HN 0.979 nan 8.190 nan 0.000 0.456 179 G N 3.582 111.823 108.800 -0.931 0.000 2.325 179 G HA2 0.526 4.508 3.960 0.036 0.000 0.298 179 G HA3 0.526 4.508 3.960 0.036 0.000 0.298 179 G C -0.516 174.210 174.900 -0.290 0.000 1.134 179 G CA -0.308 44.449 45.100 -0.572 0.000 0.876 179 G HN 0.716 nan 8.290 nan 0.000 0.452 180 E N 1.325 121.453 120.200 -0.120 0.000 2.151 180 E HA 0.408 4.779 4.350 0.036 0.000 0.275 180 E C -0.859 175.732 176.600 -0.015 0.000 0.936 180 E CA -0.726 55.731 56.400 0.093 0.000 0.777 180 E CB 1.310 31.201 29.700 0.317 0.000 1.108 180 E HN 0.324 nan 8.360 nan 0.000 0.401 181 Q N 3.846 123.582 119.800 -0.106 0.000 2.327 181 Q HA 0.191 4.553 4.340 0.036 0.000 0.270 181 Q C -1.680 174.083 176.000 -0.395 0.000 1.022 181 Q CA -0.811 54.792 55.803 -0.333 0.000 0.773 181 Q CB 1.205 29.584 28.738 -0.599 0.000 1.251 181 Q HN 0.546 nan 8.270 nan 0.000 0.457 182 D N 3.552 123.768 120.400 -0.306 0.000 2.295 182 D HA 0.236 4.898 4.640 0.036 0.000 0.248 182 D C -0.750 175.323 176.300 -0.378 0.000 1.154 182 D CA -0.092 53.741 54.000 -0.279 0.000 0.857 182 D CB 0.357 41.088 40.800 -0.115 0.000 1.117 182 D HN 0.222 nan 8.370 nan 0.000 0.468 183 F N 0.998 120.808 119.950 -0.234 0.000 2.507 183 F HA 0.359 4.909 4.527 0.039 0.000 0.327 183 F C -0.241 175.309 175.800 -0.416 0.000 1.068 183 F CA -1.023 56.881 58.000 -0.160 0.000 0.965 183 F CB 1.450 40.379 39.000 -0.118 0.000 1.192 183 F HN 0.195 nan 8.300 nan 0.000 0.476 184 Y N 1.301 121.778 120.300 0.295 0.000 2.658 184 Y HA 0.431 5.001 4.550 0.033 0.000 0.362 184 Y C -0.563 175.452 175.900 0.192 0.000 1.017 184 Y CA -0.901 57.323 58.100 0.207 0.000 1.134 184 Y CB 0.712 39.270 38.460 0.164 0.000 1.144 184 Y HN 0.134 nan 8.280 nan 0.000 0.655 185 V N 3.981 124.022 119.914 0.211 0.000 2.455 185 V HA 0.200 4.341 4.120 0.036 0.000 0.273 185 V C -2.070 174.186 176.094 0.270 0.000 1.045 185 V CA -1.997 60.397 62.300 0.156 0.000 0.976 185 V CB 0.768 32.518 31.823 -0.123 0.000 0.993 185 V HN 0.343 nan 8.190 nan 0.000 0.475 186 P HA 0.187 nan 4.420 nan 0.000 0.268 186 P C -0.536 176.931 177.300 0.279 0.000 1.205 186 P CA 0.047 63.307 63.100 0.266 0.000 0.771 186 P CB 0.500 32.361 31.700 0.268 0.000 0.858 187 K N 1.993 122.518 120.400 0.208 0.000 2.259 187 K HA 0.306 4.647 4.320 0.036 0.000 0.249 187 K C -0.141 176.504 176.600 0.075 0.000 0.942 187 K CA -0.856 55.513 56.287 0.136 0.000 0.816 187 K CB 1.218 33.770 32.500 0.087 0.000 1.155 187 K HN 0.469 nan 8.250 nan 0.000 0.428 188 D N 0.271 120.693 120.400 0.035 0.000 2.414 188 D HA -0.081 4.580 4.640 0.036 0.000 0.251 188 D C 0.920 177.220 176.300 0.000 0.000 1.252 188 D CA -0.219 53.791 54.000 0.017 0.000 0.999 188 D CB 0.501 41.303 40.800 0.005 0.000 1.093 188 D HN 0.657 nan 8.370 nan 0.000 0.515 189 E N -0.767 119.432 120.200 -0.003 0.000 2.153 189 E HA -0.206 4.165 4.350 0.036 0.000 0.194 189 E C 1.693 178.281 176.600 -0.020 0.000 0.988 189 E CA 1.104 57.499 56.400 -0.008 0.000 0.811 189 E CB -0.402 29.295 29.700 -0.006 0.000 0.746 189 E HN 0.439 nan 8.360 nan 0.000 0.466 190 A N 0.702 123.505 122.820 -0.029 0.000 2.167 190 A HA 0.302 4.644 4.320 0.036 0.000 0.214 190 A C 1.998 179.542 177.584 -0.066 0.000 1.151 190 A CA 0.904 52.915 52.037 -0.042 0.000 0.735 190 A CB -0.344 18.631 19.000 -0.041 0.000 0.802 190 A HN 0.579 nan 8.150 nan 0.000 0.467 191 G N -1.186 107.567 108.800 -0.078 0.000 2.184 191 G HA2 -0.207 3.774 3.960 0.036 0.000 0.206 191 G HA3 -0.207 3.774 3.960 0.036 0.000 0.206 191 G C -0.091 174.664 174.900 -0.242 0.000 0.995 191 G CA -0.002 45.019 45.100 -0.132 0.000 0.651 191 G HN 0.571 nan 8.290 nan 0.000 0.511 192 N N 0.189 118.777 118.700 -0.187 0.000 2.518 192 N HA 0.552 5.313 4.740 0.036 0.000 0.283 192 N C -0.410 175.020 175.510 -0.134 0.000 1.119 192 N CA -0.501 52.413 53.050 -0.227 0.000 0.983 192 N CB 0.552 38.969 38.487 -0.118 0.000 1.139 192 N HN 0.164 nan 8.380 nan 0.000 0.465 193 Y N 1.370 121.670 120.300 0.000 0.000 2.346 193 Y HA 0.192 4.763 4.550 0.035 0.000 0.330 193 Y C 0.718 176.584 175.900 -0.056 0.000 1.178 193 Y CA -0.257 57.845 58.100 0.004 0.000 1.331 193 Y CB 0.482 38.958 38.460 0.026 0.000 1.253 193 Y HN 0.277 nan 8.280 nan 0.000 0.529 194 K N 2.225 122.673 120.400 0.081 0.000 2.168 194 K HA 0.593 4.934 4.320 0.036 0.000 0.239 194 K C -0.652 175.738 176.600 -0.350 0.000 0.999 194 K CA -1.088 55.086 56.287 -0.189 0.000 0.900 194 K CB 1.376 33.673 32.500 -0.337 0.000 1.111 194 K HN 0.472 nan 8.250 nan 0.000 0.452 195 K N 0.511 120.607 120.400 -0.506 0.000 2.350 195 K HA 0.480 4.822 4.320 0.036 0.000 0.241 195 K C -1.310 174.870 176.600 -0.700 0.000 0.994 195 K CA -0.811 55.207 56.287 -0.448 0.000 0.839 195 K CB 1.364 33.766 32.500 -0.163 0.000 1.244 195 K HN 0.400 nan 8.250 nan 0.000 0.443 196 Y N -0.436 119.959 120.300 0.159 0.000 2.588 196 Y HA 0.184 4.755 4.550 0.035 0.000 0.343 196 Y C 0.791 176.849 175.900 0.265 0.000 1.065 196 Y CA -0.843 57.343 58.100 0.143 0.000 1.038 196 Y CB 1.896 40.408 38.460 0.087 0.000 1.297 196 Y HN 0.602 nan 8.280 nan 0.000 0.467 197 E N 0.305 120.667 120.200 0.271 0.000 2.299 197 E HA 0.017 4.388 4.350 0.036 0.000 0.193 197 E C 0.068 176.698 176.600 0.050 0.000 0.998 197 E CA 1.039 57.570 56.400 0.218 0.000 0.851 197 E CB 0.412 30.182 29.700 0.117 0.000 0.795 197 E HN 0.669 nan 8.360 nan 0.000 0.492 198 T N -3.658 110.706 114.554 -0.316 0.000 2.883 198 T HA 0.241 4.613 4.350 0.036 0.000 0.301 198 T C -2.595 171.642 174.700 -0.772 0.000 1.158 198 T CA -2.060 59.679 62.100 -0.601 0.000 1.007 198 T CB 2.097 70.864 68.868 -0.169 0.000 1.186 198 T HN -0.374 nan 8.240 nan 0.000 0.499 199 P HA -0.016 nan 4.420 nan 0.000 0.214 199 P C 1.840 179.230 177.300 0.149 0.000 1.163 199 P CA 1.800 64.849 63.100 -0.084 0.000 0.889 199 P CB -0.413 31.267 31.700 -0.033 0.000 0.790 200 G N -0.270 108.592 108.800 0.103 0.000 2.450 200 G HA2 -0.256 3.726 3.960 0.036 0.000 0.220 200 G HA3 -0.256 3.726 3.960 0.036 0.000 0.220 200 G C 1.411 176.325 174.900 0.022 0.000 1.130 200 G CA 0.661 45.841 45.100 0.133 0.000 0.760 200 G HN 0.309 nan 8.290 nan 0.000 0.557 201 E N 0.434 120.594 120.200 -0.066 0.000 2.072 201 E HA 0.012 4.383 4.350 0.036 0.000 0.191 201 E C 2.918 179.236 176.600 -0.470 0.000 0.985 201 E CA 0.716 57.036 56.400 -0.133 0.000 0.801 201 E CB -0.146 29.555 29.700 0.002 0.000 0.750 201 E HN 0.417 nan 8.360 nan 0.000 0.452 202 A N 0.902 123.397 122.820 -0.541 0.000 1.930 202 A HA -0.204 4.138 4.320 0.036 0.000 0.217 202 A C 2.019 179.385 177.584 -0.362 0.000 1.175 202 A CA 1.167 52.683 52.037 -0.870 0.000 0.627 202 A CB -0.780 18.126 19.000 -0.155 0.000 0.815 202 A HN 0.392 nan 8.150 nan 0.000 0.443 203 Y N 0.993 121.156 120.300 -0.229 0.000 2.181 203 Y HA -0.212 4.359 4.550 0.035 0.000 0.284 203 Y C 1.489 177.065 175.900 -0.540 0.000 1.179 203 Y CA 2.168 59.877 58.100 -0.653 0.000 1.179 203 Y CB -0.307 37.509 38.460 -1.073 0.000 0.973 203 Y HN 0.398 nan 8.280 nan 0.000 0.519 204 E N -0.101 119.799 120.200 -0.500 0.000 2.296 204 E HA 0.029 4.400 4.350 0.036 0.000 0.196 204 E C 0.080 176.464 176.600 -0.361 0.000 1.143 204 E CA 0.339 56.455 56.400 -0.473 0.000 1.145 204 E CB -0.056 29.509 29.700 -0.226 0.000 1.215 204 E HN 0.413 nan 8.360 nan 0.000 0.447 205 D N -2.047 118.126 120.400 -0.378 0.000 2.480 205 D HA 0.140 4.801 4.640 0.036 0.000 0.276 205 D C 1.035 177.233 176.300 -0.170 0.000 1.294 205 D CA 0.267 54.151 54.000 -0.193 0.000 0.829 205 D CB 0.410 41.184 40.800 -0.043 0.000 1.242 205 D HN 0.177 nan 8.370 nan 0.000 0.513 206 A N 0.464 123.098 122.820 -0.310 0.000 1.903 206 A HA 0.027 4.369 4.320 0.036 0.000 0.213 206 A C 2.182 179.654 177.584 -0.187 0.000 1.185 206 A CA 0.873 52.801 52.037 -0.182 0.000 0.628 206 A CB -0.337 18.520 19.000 -0.239 0.000 0.830 206 A HN 0.066 nan 8.150 nan 0.000 0.446 207 V N 0.658 120.357 119.914 -0.360 0.000 2.295 207 V HA -0.271 3.871 4.120 0.036 0.000 0.246 207 V C 2.542 178.549 176.094 -0.144 0.000 1.049 207 V CA 2.374 64.530 62.300 -0.240 0.000 1.024 207 V CB -0.644 30.999 31.823 -0.300 0.000 0.648 207 V HN 0.690 nan 8.190 nan 0.000 0.447 208 K N 0.361 120.679 120.400 -0.137 0.000 2.032 208 K HA -0.226 4.115 4.320 0.036 0.000 0.209 208 K C 2.187 178.777 176.600 -0.017 0.000 1.048 208 K CA 1.799 58.045 56.287 -0.069 0.000 0.927 208 K CB -0.367 32.096 32.500 -0.061 0.000 0.712 208 K HN 0.415 nan 8.250 nan 0.000 0.441 209 A N 1.256 124.085 122.820 0.015 0.000 1.877 209 A HA -0.173 4.168 4.320 0.036 0.000 0.216 209 A C 2.185 179.827 177.584 0.097 0.000 1.186 209 A CA 1.843 53.946 52.037 0.110 0.000 0.620 209 A CB -0.505 18.604 19.000 0.182 0.000 0.822 209 A HN 0.379 nan 8.150 nan 0.000 0.443 210 M N -1.129 118.445 119.600 -0.043 0.000 2.117 210 M HA -0.164 4.337 4.480 0.036 0.000 0.262 210 M C 2.268 178.448 176.300 -0.199 0.000 1.065 210 M CA 1.513 56.621 55.300 -0.320 0.000 1.114 210 M CB -0.343 32.074 32.600 -0.306 0.000 1.361 210 M HN 0.341 nan 8.290 nan 0.000 0.408 211 R N -0.136 120.309 120.500 -0.092 0.000 2.237 211 R HA -0.093 4.269 4.340 0.036 0.000 0.219 211 R C 2.193 178.485 176.300 -0.012 0.000 1.080 211 R CA 1.700 57.767 56.100 -0.054 0.000 0.995 211 R CB -0.635 29.639 30.300 -0.043 0.000 0.875 211 R HN 0.535 nan 8.270 nan 0.000 0.462 212 T N -1.366 113.203 114.554 0.025 0.000 3.007 212 T HA -0.037 4.334 4.350 0.036 0.000 0.270 212 T C 1.284 176.033 174.700 0.082 0.000 1.107 212 T CA 0.784 62.921 62.100 0.061 0.000 1.118 212 T CB -0.197 68.731 68.868 0.101 0.000 0.889 212 T HN 0.343 nan 8.240 nan 0.000 0.506 213 L N -0.286 120.987 121.223 0.084 0.000 4.813 213 L HA -0.151 4.211 4.340 0.036 0.000 0.434 213 L C -0.245 176.779 176.870 0.258 0.000 1.106 213 L CA 0.832 55.748 54.840 0.126 0.000 0.991 213 L CB -2.787 39.313 42.059 0.068 0.000 2.005 213 L HN 0.368 nan 8.230 nan 0.000 0.817 214 T N 0.671 115.398 114.554 0.288 0.000 2.821 214 T HA 0.486 4.857 4.350 0.036 0.000 0.307 214 T C -2.192 172.598 174.700 0.150 0.000 1.034 214 T CA -1.115 61.100 62.100 0.191 0.000 0.953 214 T CB 1.624 70.561 68.868 0.115 0.000 0.968 214 T HN -0.124 nan 8.240 nan 0.000 0.462 215 P HA 0.126 nan 4.420 nan 0.000 0.269 215 P C 1.181 178.378 177.300 -0.172 0.000 1.209 215 P CA -0.265 62.577 63.100 -0.431 0.000 0.776 215 P CB 0.547 32.020 31.700 -0.379 0.000 0.876 216 T N -1.361 113.117 114.554 -0.128 0.000 3.035 216 T HA 0.025 4.397 4.350 0.036 0.000 0.259 216 T C 0.221 174.739 174.700 -0.303 0.000 1.078 216 T CA 0.870 62.929 62.100 -0.067 0.000 1.132 216 T CB -0.481 68.442 68.868 0.092 0.000 0.900 216 T HN 0.449 nan 8.240 nan 0.000 0.480 217 H N -0.613 118.403 119.070 -0.090 0.000 2.974 217 H HA 0.698 5.275 4.556 0.035 0.000 0.366 217 H C -1.282 174.003 175.328 -0.072 0.000 1.155 217 H CA -0.980 55.041 56.048 -0.046 0.000 1.186 217 H CB 1.724 31.500 29.762 0.023 0.000 1.799 217 H HN 0.147 nan 8.280 nan 0.000 0.541 218 I N 2.912 123.489 120.570 0.012 0.000 2.497 218 I HA 0.421 4.612 4.170 0.036 0.000 0.284 218 I C -0.827 175.212 176.117 -0.130 0.000 1.060 218 I CA -0.955 60.295 61.300 -0.082 0.000 1.071 218 I CB 1.509 39.438 38.000 -0.119 0.000 1.216 218 I HN 0.368 nan 8.210 nan 0.000 0.442 219 V N 1.799 121.654 119.914 -0.098 0.000 3.040 219 V HA 0.647 4.788 4.120 0.036 0.000 0.312 219 V C -1.101 174.987 176.094 -0.011 0.000 1.115 219 V CA -0.743 61.486 62.300 -0.118 0.000 0.998 219 V CB 2.389 34.228 31.823 0.028 0.000 1.042 219 V HN 0.332 nan 8.190 nan 0.000 0.433 220 F N 1.894 121.778 119.950 -0.109 0.000 2.421 220 F HA 0.592 5.139 4.527 0.034 0.000 0.337 220 F C 1.097 176.799 175.800 -0.163 0.000 1.105 220 F CA -0.828 57.074 58.000 -0.164 0.000 1.049 220 F CB 0.604 39.505 39.000 -0.165 0.000 1.139 220 F HN 0.895 nan 8.300 nan 0.000 0.479 221 N N 1.548 120.236 118.700 -0.020 0.000 2.725 221 N HA -0.201 4.560 4.740 0.036 0.000 0.249 221 N C 0.906 176.396 175.510 -0.033 0.000 1.103 221 N CA 1.416 54.415 53.050 -0.085 0.000 0.707 221 N CB -0.943 37.472 38.487 -0.121 0.000 1.043 221 N HN 1.136 nan 8.380 nan 0.000 0.553 222 G N -3.180 105.627 108.800 0.013 0.000 2.195 222 G HA2 0.174 4.156 3.960 0.036 0.000 0.246 222 G HA3 0.174 4.156 3.960 0.036 0.000 0.246 222 G C 0.147 175.091 174.900 0.073 0.000 0.984 222 G CA 0.723 45.864 45.100 0.070 0.000 0.633 222 G HN 1.550 nan 8.290 nan 0.000 0.525 223 A N -1.179 121.656 122.820 0.026 0.000 2.605 223 A HA 0.756 5.098 4.320 0.036 0.000 0.294 223 A C -0.109 177.459 177.584 -0.026 0.000 1.062 223 A CA 0.102 52.134 52.037 -0.008 0.000 0.682 223 A CB 0.992 19.966 19.000 -0.043 0.000 1.278 223 A HN 1.510 nan 8.150 nan 0.000 0.410 224 V N 1.551 121.451 119.914 -0.024 0.000 2.644 224 V HA 0.336 4.477 4.120 0.036 0.000 0.305 224 V C 1.743 177.805 176.094 -0.053 0.000 1.053 224 V CA 2.194 64.468 62.300 -0.044 0.000 1.186 224 V CB 0.213 32.030 31.823 -0.010 0.000 0.895 224 V HN 2.528 nan 8.190 nan 0.000 0.490 225 G N 3.720 112.471 108.800 -0.082 0.000 2.184 225 G HA2 -0.255 3.727 3.960 0.036 0.000 0.264 225 G HA3 -0.255 3.727 3.960 0.036 0.000 0.264 225 G C 0.991 175.848 174.900 -0.072 0.000 0.975 225 G CA 0.571 45.622 45.100 -0.082 0.000 0.642 225 G HN 1.431 nan 8.290 nan 0.000 0.536 226 A N -0.330 122.452 122.820 -0.064 0.000 1.940 226 A HA 0.286 4.627 4.320 0.036 0.000 0.219 226 A C 1.824 179.369 177.584 -0.064 0.000 1.176 226 A CA 1.579 53.577 52.037 -0.065 0.000 0.631 226 A CB -0.170 18.790 19.000 -0.067 0.000 0.814 226 A HN 0.930 nan 8.150 nan 0.000 0.446 227 L N 1.278 122.454 121.223 -0.078 0.000 3.064 227 L HA 0.215 4.577 4.340 0.036 0.000 0.233 227 L C 0.372 177.153 176.870 -0.148 0.000 1.333 227 L CA -0.043 54.729 54.840 -0.112 0.000 1.140 227 L CB -0.560 41.415 42.059 -0.141 0.000 1.519 227 L HN 0.487 nan 8.230 nan 0.000 0.493 228 T N -4.325 110.166 114.554 -0.106 0.000 2.865 228 T HA 0.795 5.167 4.350 0.036 0.000 0.294 228 T C 0.545 175.265 174.700 0.033 0.000 1.119 228 T CA 0.044 62.076 62.100 -0.114 0.000 1.007 228 T CB 2.574 71.280 68.868 -0.269 0.000 1.225 228 T HN 0.341 nan 8.240 nan 0.000 0.515 229 G N 1.520 110.374 108.800 0.091 0.000 2.561 229 G HA2 -0.297 3.684 3.960 0.036 0.000 0.289 229 G HA3 -0.297 3.684 3.960 0.036 0.000 0.289 229 G C 0.445 175.364 174.900 0.033 0.000 1.169 229 G CA 0.668 45.813 45.100 0.075 0.000 0.980 229 G HN 0.838 nan 8.290 nan 0.000 0.550 230 D N 0.609 120.997 120.400 -0.019 0.000 2.309 230 D HA 0.016 4.678 4.640 0.036 0.000 0.212 230 D C 1.613 177.737 176.300 -0.294 0.000 0.968 230 D CA 1.463 55.371 54.000 -0.153 0.000 0.882 230 D CB -0.172 40.488 40.800 -0.234 0.000 0.918 230 D HN 0.643 nan 8.370 nan 0.000 0.503 231 H N -0.681 118.405 119.070 0.025 0.000 2.486 231 H HA 0.464 5.041 4.556 0.035 0.000 0.284 231 H C 0.363 175.653 175.328 -0.062 0.000 1.103 231 H CA -0.320 55.735 56.048 0.012 0.000 1.089 231 H CB 0.476 30.245 29.762 0.011 0.000 1.603 231 H HN -0.021 nan 8.280 nan 0.000 0.557 232 A N 1.193 124.023 122.820 0.017 0.000 2.520 232 A HA 0.169 4.511 4.320 0.036 0.000 0.235 232 A C 0.330 177.806 177.584 -0.181 0.000 1.065 232 A CA -0.327 51.676 52.037 -0.057 0.000 0.764 232 A CB 0.106 19.138 19.000 0.052 0.000 1.002 232 A HN 0.405 nan 8.150 nan 0.000 0.502 233 L N 1.304 122.248 121.223 -0.465 0.000 2.467 233 L HA 0.387 4.748 4.340 0.036 0.000 0.270 233 L C 1.038 177.729 176.870 -0.298 0.000 1.205 233 L CA 0.071 54.440 54.840 -0.784 0.000 0.828 233 L CB 0.360 41.355 42.059 -1.774 0.000 1.101 233 L HN 0.924 nan 8.230 nan 0.000 0.479 234 T N -0.806 113.758 114.554 0.016 0.000 2.906 234 T HA 0.892 5.263 4.350 0.036 0.000 0.295 234 T C -0.640 174.223 174.700 0.271 0.000 1.075 234 T CA -0.556 61.650 62.100 0.177 0.000 1.005 234 T CB 2.404 71.365 68.868 0.155 0.000 1.136 234 T HN 0.907 nan 8.240 nan 0.000 0.498 235 A N 0.459 123.323 122.820 0.075 0.000 2.564 235 A HA 0.941 5.282 4.320 0.036 0.000 0.291 235 A C -1.130 176.393 177.584 -0.103 0.000 1.102 235 A CA -0.686 51.322 52.037 -0.049 0.000 0.660 235 A CB 0.767 19.565 19.000 -0.336 0.000 1.283 235 A HN 1.783 nan 8.150 nan 0.000 0.430 236 A N -0.176 122.609 122.820 -0.057 0.000 2.356 236 A HA 0.711 5.053 4.320 0.036 0.000 0.323 236 A C -0.207 177.381 177.584 0.007 0.000 1.119 236 A CA -0.511 51.516 52.037 -0.016 0.000 0.790 236 A CB 0.908 19.921 19.000 0.022 0.000 1.273 236 A HN 1.690 nan 8.150 nan 0.000 0.452 237 V N 1.448 121.387 119.914 0.042 0.000 2.644 237 V HA 0.335 4.477 4.120 0.036 0.000 0.305 237 V C 1.652 177.779 176.094 0.054 0.000 1.053 237 V CA 2.200 64.546 62.300 0.076 0.000 1.186 237 V CB 0.185 32.052 31.823 0.074 0.000 0.895 237 V HN 2.096 nan 8.190 nan 0.000 0.490 238 G N 3.407 112.236 108.800 0.049 0.000 2.195 238 G HA2 -0.252 3.729 3.960 0.036 0.000 0.246 238 G HA3 -0.252 3.729 3.960 0.036 0.000 0.246 238 G C 0.197 175.109 174.900 0.021 0.000 0.984 238 G CA 0.320 45.431 45.100 0.019 0.000 0.633 238 G HN 0.770 nan 8.290 nan 0.000 0.525 239 E N 0.673 120.903 120.200 0.050 0.000 2.354 239 E HA 0.523 4.895 4.350 0.036 0.000 0.269 239 E C 0.487 177.094 176.600 0.013 0.000 1.036 239 E CA -0.691 55.738 56.400 0.048 0.000 0.876 239 E CB 0.365 30.109 29.700 0.074 0.000 1.009 239 E HN 0.390 nan 8.360 nan 0.000 0.416 240 R N 2.498 122.965 120.500 -0.055 0.000 2.221 240 R HA 0.340 4.702 4.340 0.036 0.000 0.327 240 R C -1.066 175.080 176.300 -0.258 0.000 1.033 240 R CA -0.556 55.390 56.100 -0.257 0.000 0.887 240 R CB 1.301 31.470 30.300 -0.219 0.000 1.057 240 R HN 0.222 nan 8.270 nan 0.000 0.455 241 V N 4.857 124.583 119.914 -0.314 0.000 2.540 241 V HA 0.319 4.460 4.120 0.036 0.000 0.302 241 V C -0.757 175.228 176.094 -0.183 0.000 1.035 241 V CA -0.950 61.290 62.300 -0.099 0.000 0.873 241 V CB 1.885 33.836 31.823 0.213 0.000 0.992 241 V HN 0.511 nan 8.190 nan 0.000 0.428 242 L N 5.867 127.002 121.223 -0.147 0.000 2.272 242 L HA 0.648 5.009 4.340 0.036 0.000 0.289 242 L C -0.465 176.408 176.870 0.006 0.000 1.032 242 L CA 0.084 54.868 54.840 -0.092 0.000 0.810 242 L CB 1.614 43.452 42.059 -0.368 0.000 1.205 242 L HN 0.486 nan 8.230 nan 0.000 0.422 243 V N 6.245 126.233 119.914 0.123 0.000 2.334 243 V HA 0.356 4.498 4.120 0.036 0.000 0.281 243 V C -0.104 176.113 176.094 0.205 0.000 1.016 243 V CA -0.737 61.653 62.300 0.150 0.000 0.832 243 V CB 1.435 33.320 31.823 0.103 0.000 0.999 243 V HN 0.490 nan 8.190 nan 0.000 0.439 244 V N 4.847 124.870 119.914 0.182 0.000 2.498 244 V HA 0.352 4.494 4.120 0.036 0.000 0.279 244 V C -0.184 176.117 176.094 0.344 0.000 1.048 244 V CA -0.289 62.152 62.300 0.236 0.000 0.967 244 V CB 0.961 32.865 31.823 0.135 0.000 0.988 244 V HN 0.945 nan 8.190 nan 0.000 0.473 245 H N 2.833 122.052 119.070 0.247 0.000 2.689 245 H HA 0.637 5.221 4.556 0.046 0.000 0.346 245 H C -0.285 175.158 175.328 0.192 0.000 1.037 245 H CA -0.274 55.895 56.048 0.201 0.000 1.234 245 H CB 1.558 31.465 29.762 0.242 0.000 1.572 245 H HN 0.789 nan 8.280 nan 0.000 0.524 246 S N 4.530 120.460 115.700 0.384 0.000 2.600 246 S HA 0.450 4.941 4.470 0.036 0.000 0.300 246 S C -1.021 173.717 174.600 0.231 0.000 1.087 246 S CA -0.942 57.425 58.200 0.278 0.000 0.965 246 S CB 2.438 65.773 63.200 0.225 0.000 1.089 246 S HN 0.623 nan 8.310 nan 0.000 0.496 247 Q N 0.555 120.444 119.800 0.149 0.000 2.526 247 Q HA 0.485 4.846 4.340 0.036 0.000 0.238 247 Q C 0.021 176.051 176.000 0.050 0.000 0.866 247 Q CA -0.341 55.520 55.803 0.096 0.000 0.801 247 Q CB 1.540 30.345 28.738 0.111 0.000 1.380 247 Q HN 0.973 nan 8.270 nan 0.000 0.446 248 A N 3.112 125.934 122.820 0.003 0.000 2.167 248 A HA -0.026 4.315 4.320 0.036 0.000 0.214 248 A C 1.186 178.743 177.584 -0.044 0.000 1.151 248 A CA 1.561 53.574 52.037 -0.040 0.000 0.735 248 A CB 0.157 19.094 19.000 -0.104 0.000 0.802 248 A HN 0.626 nan 8.150 nan 0.000 0.467 249 N N -1.830 116.867 118.700 -0.005 0.000 2.272 249 N HA 0.157 4.919 4.740 0.036 0.000 0.228 249 N C 0.080 175.618 175.510 0.046 0.000 1.206 249 N CA 0.051 53.108 53.050 0.013 0.000 0.855 249 N CB 0.651 39.154 38.487 0.026 0.000 1.248 249 N HN 0.248 nan 8.380 nan 0.000 0.476 250 R N 0.251 120.782 120.500 0.052 0.000 2.740 250 R HA 0.286 4.647 4.340 0.036 0.000 0.273 250 R C -1.476 174.851 176.300 0.044 0.000 0.998 250 R CA -0.797 55.337 56.100 0.057 0.000 0.900 250 R CB 1.321 31.663 30.300 0.071 0.000 1.223 250 R HN 0.125 nan 8.270 nan 0.000 0.466 251 D N 0.883 121.304 120.400 0.035 0.000 2.449 251 D HA 0.065 4.726 4.640 0.036 0.000 0.236 251 D C 0.100 176.403 176.300 0.005 0.000 1.149 251 D CA 0.887 54.899 54.000 0.020 0.000 0.878 251 D CB 1.105 41.914 40.800 0.015 0.000 1.198 251 D HN 0.300 nan 8.370 nan 0.000 0.446 252 T N -0.410 114.129 114.554 -0.024 0.000 2.865 252 T HA 0.597 4.969 4.350 0.036 0.000 0.294 252 T C -1.330 173.281 174.700 -0.148 0.000 1.119 252 T CA -0.996 61.062 62.100 -0.069 0.000 1.007 252 T CB 1.027 69.864 68.868 -0.052 0.000 1.225 252 T HN 0.505 nan 8.240 nan 0.000 0.515 253 R N 1.841 122.218 120.500 -0.205 0.000 2.639 253 R HA 0.407 4.768 4.340 0.036 0.000 0.273 253 R C -3.200 172.833 176.300 -0.445 0.000 1.732 253 R CA -1.741 54.193 56.100 -0.276 0.000 1.586 253 R CB 0.727 30.941 30.300 -0.143 0.000 1.263 253 R HN 0.312 nan 8.270 nan 0.000 0.615 254 P HA 0.109 nan 4.420 nan 0.000 0.272 254 P C -1.143 175.499 177.300 -1.097 0.000 1.223 254 P CA -0.075 62.464 63.100 -0.935 0.000 0.784 254 P CB 0.526 31.645 31.700 -0.968 0.000 0.923 255 H N 0.777 119.368 119.070 -0.798 0.000 3.099 255 H HA 0.458 5.033 4.556 0.032 0.000 0.342 255 H C -1.741 173.482 175.328 -0.175 0.000 1.054 255 H CA -0.822 54.963 56.048 -0.439 0.000 1.328 255 H CB 0.670 30.352 29.762 -0.134 0.000 1.876 255 H HN 0.172 nan 8.280 nan 0.000 0.495 256 L N 6.767 127.821 121.223 -0.282 0.000 2.268 256 L HA 0.396 4.757 4.340 0.036 0.000 0.289 256 L C -0.835 176.038 176.870 0.006 0.000 1.064 256 L CA -0.096 54.777 54.840 0.055 0.000 0.824 256 L CB -0.108 41.945 42.059 -0.010 0.000 1.202 256 L HN 0.624 nan 8.230 nan 0.000 0.433 257 I N 6.642 127.419 120.570 0.345 0.000 2.494 257 I HA 0.243 4.435 4.170 0.036 0.000 0.289 257 I C 1.391 177.665 176.117 0.263 0.000 1.106 257 I CA 0.803 62.326 61.300 0.373 0.000 1.369 257 I CB 0.044 38.250 38.000 0.344 0.000 1.410 257 I HN 0.921 nan 8.210 nan 0.000 0.523 258 G N 4.171 113.062 108.800 0.153 0.000 2.194 258 G HA2 -0.160 3.821 3.960 0.036 0.000 0.236 258 G HA3 -0.160 3.821 3.960 0.036 0.000 0.236 258 G C 0.292 175.290 174.900 0.163 0.000 0.987 258 G CA -0.212 44.934 45.100 0.076 0.000 0.635 258 G HN 0.949 nan 8.290 nan 0.000 0.520 259 G N -1.366 107.417 108.800 -0.029 0.000 3.247 259 G HA2 0.761 4.743 3.960 0.036 0.000 0.226 259 G HA3 0.761 4.743 3.960 0.036 0.000 0.226 259 G C -0.944 173.366 174.900 -0.982 0.000 1.220 259 G CA -0.126 44.726 45.100 -0.413 0.000 0.875 259 G HN 0.637 nan 8.290 nan 0.000 0.606 260 H N -2.460 116.158 119.070 -0.754 0.000 2.960 260 H HA 0.551 5.126 4.556 0.032 0.000 0.323 260 H C -0.032 175.075 175.328 -0.368 0.000 1.326 260 H CA -0.142 55.691 56.048 -0.359 0.000 1.124 260 H CB 1.757 31.451 29.762 -0.114 0.000 1.853 260 H HN 0.785 nan 8.280 nan 0.000 0.536 261 G N 0.303 109.116 108.800 0.021 0.000 2.475 261 G HA2 0.125 4.106 3.960 0.036 0.000 0.322 261 G HA3 0.125 4.106 3.960 0.036 0.000 0.322 261 G C -0.167 174.659 174.900 -0.122 0.000 1.044 261 G CA -0.378 44.605 45.100 -0.195 0.000 1.047 261 G HN 0.594 nan 8.290 nan 0.000 0.436 262 D N 1.155 121.577 120.400 0.036 0.000 2.144 262 D HA -0.054 4.608 4.640 0.036 0.000 0.199 262 D C -0.130 175.797 176.300 -0.622 0.000 0.984 262 D CA 1.546 55.426 54.000 -0.199 0.000 0.834 262 D CB 0.121 40.880 40.800 -0.068 0.000 0.955 262 D HN 0.518 nan 8.370 nan 0.000 0.465 263 Y N -0.801 119.410 120.300 -0.149 0.000 2.354 263 Y HA 0.458 5.027 4.550 0.031 0.000 0.330 263 Y C -0.492 175.099 175.900 -0.514 0.000 1.011 263 Y CA -0.913 56.943 58.100 -0.407 0.000 1.099 263 Y CB 2.219 40.367 38.460 -0.520 0.000 1.179 263 Y HN -0.419 nan 8.280 nan 0.000 0.442 264 V N 2.599 122.183 119.914 -0.549 0.000 2.577 264 V HA 0.294 4.435 4.120 0.036 0.000 0.303 264 V C -1.085 174.708 176.094 -0.501 0.000 1.042 264 V CA -1.144 60.829 62.300 -0.545 0.000 0.872 264 V CB 1.915 33.254 31.823 -0.807 0.000 0.998 264 V HN 0.766 nan 8.190 nan 0.000 0.423 265 W N 3.712 124.963 121.300 -0.081 0.000 2.253 265 W HA 0.413 5.091 4.660 0.031 0.000 0.348 265 W C 0.956 177.432 176.519 -0.070 0.000 0.920 265 W CA -0.393 56.928 57.345 -0.039 0.000 1.518 265 W CB 1.110 30.583 29.460 0.022 0.000 1.446 265 W HN 0.826 nan 8.180 nan 0.000 0.361 266 A N 2.066 124.926 122.820 0.065 0.000 1.933 266 A HA -0.172 4.169 4.320 0.036 0.000 0.218 266 A C 1.901 179.568 177.584 0.138 0.000 1.175 266 A CA 2.238 54.349 52.037 0.124 0.000 0.628 266 A CB -0.513 18.577 19.000 0.149 0.000 0.814 266 A HN 0.451 nan 8.150 nan 0.000 0.444 267 T N -4.866 109.739 114.554 0.086 0.000 3.145 267 T HA 0.443 4.814 4.350 0.036 0.000 0.255 267 T C 1.171 175.838 174.700 -0.054 0.000 1.039 267 T CA 0.957 63.076 62.100 0.032 0.000 0.928 267 T CB 0.132 69.013 68.868 0.022 0.000 1.029 267 T HN 1.687 nan 8.240 nan 0.000 0.554 268 G N 1.599 110.374 108.800 -0.041 0.000 2.143 268 G HA2 -0.199 3.782 3.960 0.036 0.000 0.249 268 G HA3 -0.199 3.782 3.960 0.036 0.000 0.249 268 G C -0.173 174.356 174.900 -0.619 0.000 0.981 268 G CA -0.194 44.745 45.100 -0.269 0.000 0.665 268 G HN 0.572 nan 8.290 nan 0.000 0.528 269 K N 0.059 120.220 120.400 -0.399 0.000 2.394 269 K HA 0.574 4.915 4.320 0.036 0.000 0.260 269 K C 0.273 176.719 176.600 -0.257 0.000 0.967 269 K CA -1.136 54.875 56.287 -0.460 0.000 0.855 269 K CB 0.934 33.289 32.500 -0.241 0.000 1.101 269 K HN -0.015 nan 8.250 nan 0.000 0.433 270 F N 1.078 120.873 119.950 -0.259 0.000 2.661 270 F HA 0.092 4.641 4.527 0.038 0.000 0.298 270 F C 1.825 177.592 175.800 -0.054 0.000 1.137 270 F CA 0.318 58.097 58.000 -0.367 0.000 1.454 270 F CB -0.176 38.548 39.000 -0.460 0.000 1.103 270 F HN 0.328 nan 8.300 nan 0.000 0.577 271 R N 0.211 120.796 120.500 0.141 0.000 2.237 271 R HA -0.030 4.331 4.340 0.036 0.000 0.219 271 R C 0.182 176.578 176.300 0.159 0.000 1.080 271 R CA 0.410 56.590 56.100 0.133 0.000 0.995 271 R CB -0.383 29.972 30.300 0.091 0.000 0.875 271 R HN 0.235 nan 8.270 nan 0.000 0.462 272 N N 1.800 120.627 118.700 0.211 0.000 2.509 272 N HA 0.191 4.953 4.740 0.036 0.000 0.287 272 N C -2.481 173.207 175.510 0.298 0.000 1.121 272 N CA -1.459 51.718 53.050 0.212 0.000 0.977 272 N CB 0.934 39.535 38.487 0.190 0.000 1.167 272 N HN -0.070 nan 8.380 nan 0.000 0.476 273 P HA 0.161 nan 4.420 nan 0.000 0.271 273 P C -2.468 174.795 177.300 -0.061 0.000 1.216 273 P CA -0.837 62.320 63.100 0.095 0.000 0.776 273 P CB -0.181 31.537 31.700 0.029 0.000 0.881 274 P HA 0.130 nan 4.420 nan 0.000 0.274 274 P C -0.486 176.590 177.300 -0.373 0.000 1.237 274 P CA 0.004 62.653 63.100 -0.751 0.000 0.793 274 P CB 0.701 31.631 31.700 -1.283 0.000 0.977 275 D N 1.336 121.526 120.400 -0.350 0.000 2.350 275 D HA 0.235 4.897 4.640 0.036 0.000 0.249 275 D C 0.312 176.446 176.300 -0.278 0.000 1.119 275 D CA 0.104 53.962 54.000 -0.236 0.000 0.886 275 D CB 0.753 41.447 40.800 -0.178 0.000 1.195 275 D HN 0.234 nan 8.370 nan 0.000 0.437 276 L N 1.891 122.976 121.223 -0.230 0.000 2.343 276 L HA 0.179 4.540 4.340 0.036 0.000 0.275 276 L C 0.508 177.238 176.870 -0.232 0.000 1.056 276 L CA -0.640 54.022 54.840 -0.297 0.000 0.804 276 L CB 0.822 42.726 42.059 -0.258 0.000 1.203 276 L HN 0.322 nan 8.230 nan 0.000 0.440 277 D N 0.388 120.630 120.400 -0.263 0.000 2.945 277 D HA -0.142 4.519 4.640 0.036 0.000 0.225 277 D C 0.030 176.297 176.300 -0.055 0.000 1.158 277 D CA 0.778 54.667 54.000 -0.184 0.000 0.805 277 D CB -0.616 40.068 40.800 -0.194 0.000 1.098 277 D HN 0.494 nan 8.370 nan 0.000 0.426 278 Q N 0.307 120.088 119.800 -0.031 0.000 2.337 278 Q HA 0.047 4.409 4.340 0.036 0.000 0.270 278 Q C 1.812 177.981 176.000 0.281 0.000 1.002 278 Q CA 0.423 56.296 55.803 0.117 0.000 0.888 278 Q CB 0.748 29.550 28.738 0.108 0.000 1.222 278 Q HN 0.597 nan 8.270 nan 0.000 0.400 279 E N 1.152 121.516 120.200 0.274 0.000 2.051 279 E HA -0.020 4.351 4.350 0.036 0.000 0.189 279 E C -0.259 176.470 176.600 0.216 0.000 0.979 279 E CA 0.772 57.312 56.400 0.233 0.000 0.803 279 E CB 0.294 30.127 29.700 0.221 0.000 0.761 279 E HN 0.431 nan 8.360 nan 0.000 0.451 280 T N 0.064 114.776 114.554 0.263 0.000 2.894 280 T HA 0.481 4.852 4.350 0.036 0.000 0.309 280 T C -1.752 173.094 174.700 0.244 0.000 1.208 280 T CA -0.739 61.386 62.100 0.042 0.000 1.016 280 T CB 1.366 70.207 68.868 -0.045 0.000 1.192 280 T HN 0.448 nan 8.240 nan 0.000 0.491 281 W N 1.217 122.514 121.300 -0.005 0.000 3.062 281 W HA 0.810 5.470 4.660 0.001 0.000 0.336 281 W C -1.941 174.564 176.519 -0.023 0.000 1.224 281 W CA -1.286 56.052 57.345 -0.013 0.000 1.159 281 W CB 1.007 30.464 29.460 -0.006 0.000 1.454 281 W HN 0.480 nan 8.180 nan 0.000 0.569 282 L N 3.820 125.148 121.223 0.175 0.000 2.276 282 L HA 0.513 4.874 4.340 0.036 0.000 0.286 282 L C -0.816 176.116 176.870 0.103 0.000 1.024 282 L CA -0.950 53.928 54.840 0.063 0.000 0.826 282 L CB 0.544 42.633 42.059 0.049 0.000 1.211 282 L HN 0.641 nan 8.230 nan 0.000 0.422 283 I N 7.708 128.308 120.570 0.051 0.000 2.297 283 I HA 0.253 4.444 4.170 0.036 0.000 0.291 283 I C -2.016 174.127 176.117 0.043 0.000 1.033 283 I CA -1.797 59.544 61.300 0.069 0.000 1.253 283 I CB 1.356 39.383 38.000 0.046 0.000 1.396 283 I HN 0.392 nan 8.210 nan 0.000 0.476 284 P HA 0.069 nan 4.420 nan 0.000 0.271 284 P C 0.307 177.641 177.300 0.056 0.000 1.218 284 P CA -0.206 62.922 63.100 0.047 0.000 0.780 284 P CB 0.575 32.304 31.700 0.047 0.000 0.901 285 G N 1.252 110.083 108.800 0.051 0.000 2.265 285 G HA2 0.303 4.284 3.960 0.036 0.000 0.240 285 G HA3 0.303 4.284 3.960 0.036 0.000 0.240 285 G C 0.950 175.895 174.900 0.076 0.000 1.270 285 G CA 0.333 45.468 45.100 0.057 0.000 0.901 285 G HN 0.899 nan 8.290 nan 0.000 0.507 286 G N 1.029 109.885 108.800 0.095 0.000 2.132 286 G HA2 -0.090 3.892 3.960 0.036 0.000 0.234 286 G HA3 -0.090 3.892 3.960 0.036 0.000 0.234 286 G C 0.270 175.313 174.900 0.238 0.000 0.989 286 G CA 0.531 45.746 45.100 0.191 0.000 0.676 286 G HN 1.319 nan 8.290 nan 0.000 0.522 287 T N -0.592 114.049 114.554 0.145 0.000 2.903 287 T HA 0.815 5.186 4.350 0.036 0.000 0.299 287 T C -0.140 174.613 174.700 0.089 0.000 1.093 287 T CA 0.155 62.326 62.100 0.119 0.000 1.002 287 T CB 2.193 71.109 68.868 0.079 0.000 1.127 287 T HN 1.524 nan 8.240 nan 0.000 0.488 288 A N 0.834 123.681 122.820 0.045 0.000 2.337 288 A HA 0.933 5.274 4.320 0.036 0.000 0.329 288 A C 0.248 177.846 177.584 0.023 0.000 1.146 288 A CA -0.540 51.528 52.037 0.050 0.000 0.800 288 A CB 1.105 20.108 19.000 0.004 0.000 1.220 288 A HN 1.110 nan 8.150 nan 0.000 0.472 289 G N -0.630 108.244 108.800 0.123 0.000 2.630 289 G HA2 0.824 4.805 3.960 0.036 0.000 0.296 289 G HA3 0.824 4.805 3.960 0.036 0.000 0.296 289 G C -0.768 174.266 174.900 0.223 0.000 1.285 289 G CA -0.143 45.052 45.100 0.159 0.000 0.958 289 G HN 1.762 nan 8.290 nan 0.000 0.479 290 A N -1.023 121.958 122.820 0.269 0.000 2.488 290 A HA 0.892 5.233 4.320 0.036 0.000 0.298 290 A C -0.519 177.271 177.584 0.343 0.000 1.044 290 A CA -0.004 52.235 52.037 0.337 0.000 0.693 290 A CB 1.570 20.797 19.000 0.378 0.000 1.272 290 A HN 2.117 nan 8.150 nan 0.000 0.402 291 A N 1.271 124.251 122.820 0.267 0.000 2.356 291 A HA 0.779 5.121 4.320 0.036 0.000 0.310 291 A C -1.323 176.426 177.584 0.274 0.000 1.075 291 A CA -0.392 51.707 52.037 0.102 0.000 0.746 291 A CB 0.789 19.724 19.000 -0.108 0.000 1.221 291 A HN 1.477 nan 8.150 nan 0.000 0.443 292 F N 2.571 122.609 119.950 0.146 0.000 2.458 292 F HA 0.691 5.238 4.527 0.033 0.000 0.336 292 F C -1.177 174.746 175.800 0.204 0.000 1.114 292 F CA -0.605 57.526 58.000 0.217 0.000 0.987 292 F CB 1.299 40.488 39.000 0.315 0.000 1.130 292 F HN 0.596 nan 8.300 nan 0.000 0.458 293 Y N 3.466 123.709 120.300 -0.095 0.000 2.504 293 Y HA 0.477 5.049 4.550 0.036 0.000 0.344 293 Y C -1.045 174.670 175.900 -0.307 0.000 1.023 293 Y CA -1.039 56.952 58.100 -0.183 0.000 1.020 293 Y CB 2.027 40.244 38.460 -0.406 0.000 1.282 293 Y HN 0.534 nan 8.280 nan 0.000 0.454 294 T N 6.989 121.104 114.554 -0.732 0.000 2.743 294 T HA 0.378 4.750 4.350 0.036 0.000 0.292 294 T C -0.672 173.412 174.700 -1.026 0.000 0.972 294 T CA -0.255 61.477 62.100 -0.614 0.000 0.967 294 T CB -0.326 68.397 68.868 -0.243 0.000 0.926 294 T HN 0.351 nan 8.240 nan 0.000 0.459 295 F N 2.465 122.069 119.950 -0.577 0.000 2.529 295 F HA 0.234 4.785 4.527 0.039 0.000 0.365 295 F C 1.884 177.550 175.800 -0.224 0.000 1.102 295 F CA -0.018 57.746 58.000 -0.393 0.000 1.271 295 F CB 0.728 39.604 39.000 -0.206 0.000 1.120 295 F HN 0.460 nan 8.300 nan 0.000 0.579 296 R N 0.498 121.034 120.500 0.061 0.000 2.394 296 R HA 0.181 4.543 4.340 0.036 0.000 0.220 296 R C -0.358 175.970 176.300 0.047 0.000 0.887 296 R CA 0.004 56.120 56.100 0.027 0.000 1.034 296 R CB 0.687 30.974 30.300 -0.022 0.000 1.179 296 R HN 0.539 nan 8.270 nan 0.000 0.561 297 Q N 0.842 120.757 119.800 0.191 0.000 2.359 297 Q HA 0.411 4.772 4.340 0.036 0.000 0.274 297 Q C -2.638 173.575 176.000 0.355 0.000 1.074 297 Q CA -2.038 53.839 55.803 0.123 0.000 0.810 297 Q CB 3.076 31.803 28.738 -0.019 0.000 1.342 297 Q HN -0.058 nan 8.270 nan 0.000 0.427 298 P HA 0.531 nan 4.420 nan 0.000 0.277 298 P C 0.057 177.597 177.300 0.401 0.000 1.271 298 P CA 0.295 63.602 63.100 0.344 0.000 0.795 298 P CB 1.075 32.943 31.700 0.280 0.000 1.101 299 G N -1.559 107.424 108.800 0.305 0.000 2.362 299 G HA2 -0.034 3.948 3.960 0.036 0.000 0.517 299 G HA3 -0.034 3.948 3.960 0.036 0.000 0.517 299 G C -1.343 173.704 174.900 0.244 0.000 1.256 299 G CA -0.553 44.672 45.100 0.209 0.000 1.027 299 G HN 0.453 nan 8.290 nan 0.000 0.491 300 V N 0.904 120.894 119.914 0.127 0.000 2.546 300 V HA 0.622 4.764 4.120 0.036 0.000 0.284 300 V C -0.363 175.807 176.094 0.128 0.000 1.050 300 V CA -0.164 62.232 62.300 0.160 0.000 0.981 300 V CB 0.881 32.718 31.823 0.024 0.000 0.990 300 V HN 0.604 nan 8.190 nan 0.000 0.474 301 Y N 1.916 122.345 120.300 0.215 0.000 2.509 301 Y HA 0.749 5.319 4.550 0.035 0.000 0.341 301 Y C 0.426 176.517 175.900 0.317 0.000 1.038 301 Y CA -0.845 57.421 58.100 0.277 0.000 1.089 301 Y CB 1.802 40.485 38.460 0.372 0.000 1.241 301 Y HN 0.698 nan 8.280 nan 0.000 0.468 302 A N 1.650 124.753 122.820 0.470 0.000 2.295 302 A HA 0.637 4.978 4.320 0.036 0.000 0.318 302 A C -2.062 175.866 177.584 0.573 0.000 1.134 302 A CA -0.515 51.824 52.037 0.504 0.000 0.827 302 A CB 0.501 19.750 19.000 0.416 0.000 1.136 302 A HN 0.697 nan 8.150 nan 0.000 0.493 303 Y N 1.636 122.180 120.300 0.406 0.000 2.346 303 Y HA 0.518 5.088 4.550 0.033 0.000 0.332 303 Y C -0.572 175.540 175.900 0.353 0.000 0.985 303 Y CA -0.737 57.578 58.100 0.358 0.000 1.112 303 Y CB 1.811 40.497 38.460 0.377 0.000 1.170 303 Y HN 0.917 nan 8.280 nan 0.000 0.447 304 V N 2.977 122.790 119.914 -0.169 0.000 3.078 304 V HA 0.578 4.720 4.120 0.036 0.000 0.311 304 V C -0.985 175.024 176.094 -0.143 0.000 1.138 304 V CA -1.165 61.064 62.300 -0.117 0.000 1.007 304 V CB 1.953 33.618 31.823 -0.264 0.000 1.045 304 V HN 0.838 nan 8.190 nan 0.000 0.432 305 N N 1.707 120.373 118.700 -0.056 0.000 2.452 305 N HA 0.098 4.859 4.740 0.036 0.000 0.266 305 N C 0.341 175.761 175.510 -0.151 0.000 1.175 305 N CA 0.200 53.190 53.050 -0.100 0.000 0.945 305 N CB 0.278 38.730 38.487 -0.058 0.000 1.063 305 N HN 0.958 nan 8.380 nan 0.000 0.472 306 H N 3.113 122.068 119.070 -0.191 0.000 2.592 306 H HA 0.054 4.633 4.556 0.039 0.000 0.291 306 H C -0.328 174.925 175.328 -0.125 0.000 1.052 306 H CA -0.041 55.904 56.048 -0.170 0.000 1.175 306 H CB -0.172 29.467 29.762 -0.204 0.000 1.378 306 H HN 0.514 nan 8.280 nan 0.000 0.576 307 N N 1.530 120.212 118.700 -0.030 0.000 2.415 307 N HA -0.021 4.741 4.740 0.036 0.000 0.250 307 N C 1.069 176.515 175.510 -0.107 0.000 1.127 307 N CA -0.125 52.901 53.050 -0.040 0.000 0.945 307 N CB 0.252 38.717 38.487 -0.038 0.000 1.196 307 N HN 0.361 nan 8.380 nan 0.000 0.499 308 L N 3.638 124.796 121.223 -0.109 0.000 2.362 308 L HA -0.086 4.276 4.340 0.036 0.000 0.219 308 L C 1.886 178.752 176.870 -0.007 0.000 1.134 308 L CA 0.656 55.440 54.840 -0.094 0.000 0.807 308 L CB -0.129 41.902 42.059 -0.047 0.000 0.927 308 L HN 0.563 nan 8.230 nan 0.000 0.447 309 I N -0.166 120.390 120.570 -0.023 0.000 2.179 309 I HA -0.265 3.927 4.170 0.036 0.000 0.242 309 I C 2.393 178.472 176.117 -0.064 0.000 1.088 309 I CA 1.394 62.682 61.300 -0.020 0.000 1.357 309 I CB -0.345 37.642 38.000 -0.021 0.000 1.051 309 I HN 0.253 nan 8.210 nan 0.000 0.409 310 E N 1.132 121.274 120.200 -0.098 0.000 2.118 310 E HA -0.223 4.148 4.350 0.036 0.000 0.195 310 E C 2.334 178.796 176.600 -0.230 0.000 0.992 310 E CA 1.329 57.645 56.400 -0.139 0.000 0.804 310 E CB -0.219 29.409 29.700 -0.120 0.000 0.741 310 E HN 0.545 nan 8.360 nan 0.000 0.458 311 A N 0.793 123.426 122.820 -0.313 0.000 1.841 311 A HA -0.132 4.210 4.320 0.036 0.000 0.214 311 A C 1.713 178.976 177.584 -0.536 0.000 1.195 311 A CA 1.298 52.994 52.037 -0.569 0.000 0.611 311 A CB -0.523 17.957 19.000 -0.867 0.000 0.835 311 A HN 0.192 nan 8.150 nan 0.000 0.443 312 F N -0.900 118.974 119.950 -0.126 0.000 2.746 312 F HA 0.218 4.767 4.527 0.037 0.000 0.297 312 F C 2.189 177.941 175.800 -0.080 0.000 1.113 312 F CA 0.457 58.401 58.000 -0.092 0.000 1.367 312 F CB 0.367 39.319 39.000 -0.080 0.000 1.111 312 F HN 0.158 nan 8.300 nan 0.000 0.590 313 E N -0.345 119.883 120.200 0.046 0.000 2.244 313 E HA 0.228 4.599 4.350 0.036 0.000 0.196 313 E C 2.013 178.583 176.600 -0.050 0.000 0.939 313 E CA 0.593 56.994 56.400 0.002 0.000 0.884 313 E CB 0.237 29.932 29.700 -0.008 0.000 0.850 313 E HN 0.324 nan 8.360 nan 0.000 0.481 314 L N -1.057 120.112 121.223 -0.090 0.000 2.590 314 L HA 0.314 4.675 4.340 0.036 0.000 0.227 314 L C 1.257 178.057 176.870 -0.117 0.000 1.099 314 L CA 0.617 55.388 54.840 -0.116 0.000 0.872 314 L CB 0.619 42.605 42.059 -0.122 0.000 1.088 314 L HN 0.244 nan 8.230 nan 0.000 0.479 315 G N 0.060 108.756 108.800 -0.172 0.000 2.227 315 G HA2 -0.162 3.819 3.960 0.036 0.000 0.168 315 G HA3 -0.162 3.819 3.960 0.036 0.000 0.168 315 G C 0.422 175.056 174.900 -0.442 0.000 1.006 315 G CA -0.141 44.829 45.100 -0.216 0.000 0.684 315 G HN 0.266 nan 8.290 nan 0.000 0.489 316 A N 0.288 122.764 122.820 -0.573 0.000 3.091 316 A HA 0.875 5.216 4.320 0.036 0.000 0.264 316 A C 0.627 177.506 177.584 -1.176 0.000 1.673 316 A CA 1.103 52.509 52.037 -1.051 0.000 1.362 316 A CB -0.669 17.957 19.000 -0.622 0.000 1.137 316 A HN 2.051 nan 8.150 nan 0.000 0.617 317 A N 0.149 122.368 122.820 -1.001 0.000 2.488 317 A HA 0.781 5.122 4.320 0.036 0.000 0.295 317 A C -0.030 177.480 177.584 -0.124 0.000 1.045 317 A CA 0.123 51.898 52.037 -0.436 0.000 0.703 317 A CB 0.951 19.679 19.000 -0.454 0.000 1.271 317 A HN 1.383 nan 8.150 nan 0.000 0.400 318 G N 0.078 109.016 108.800 0.230 0.000 3.015 318 G HA2 0.729 4.710 3.960 0.036 0.000 0.281 318 G HA3 0.729 4.710 3.960 0.036 0.000 0.281 318 G C -1.148 173.888 174.900 0.226 0.000 1.386 318 G CA -0.570 44.598 45.100 0.114 0.000 0.959 318 G HN 0.849 nan 8.290 nan 0.000 0.522 319 H N -1.497 117.637 119.070 0.106 0.000 2.747 319 H HA 0.507 5.084 4.556 0.035 0.000 0.371 319 H C -1.308 174.028 175.328 0.012 0.000 1.161 319 H CA -0.591 55.551 56.048 0.157 0.000 1.167 319 H CB 2.676 32.521 29.762 0.137 0.000 1.732 319 H HN 0.292 nan 8.280 nan 0.000 0.544 320 F N 1.118 121.229 119.950 0.269 0.000 2.458 320 F HA 0.381 4.929 4.527 0.034 0.000 0.330 320 F C 0.017 175.910 175.800 0.154 0.000 1.082 320 F CA -0.724 57.347 58.000 0.117 0.000 0.995 320 F CB 1.571 40.581 39.000 0.017 0.000 1.170 320 F HN 0.201 nan 8.300 nan 0.000 0.478 321 K N 2.543 123.095 120.400 0.253 0.000 2.339 321 K HA 0.610 4.951 4.320 0.036 0.000 0.264 321 K C -1.464 175.213 176.600 0.127 0.000 0.986 321 K CA -0.608 55.792 56.287 0.188 0.000 0.866 321 K CB 2.016 34.592 32.500 0.125 0.000 1.103 321 K HN 0.302 nan 8.250 nan 0.000 0.441 322 V N 2.649 122.638 119.914 0.125 0.000 2.448 322 V HA 0.299 4.440 4.120 0.036 0.000 0.295 322 V C -0.059 176.084 176.094 0.082 0.000 1.025 322 V CA -0.750 61.553 62.300 0.006 0.000 0.859 322 V CB 1.862 33.623 31.823 -0.104 0.000 0.988 322 V HN 0.735 nan 8.190 nan 0.000 0.431 323 T N 3.563 118.146 114.554 0.048 0.000 2.907 323 T HA 0.817 5.189 4.350 0.036 0.000 0.284 323 T C 0.418 175.165 174.700 0.078 0.000 1.004 323 T CA 0.556 62.698 62.100 0.071 0.000 1.063 323 T CB 1.501 70.402 68.868 0.055 0.000 0.992 323 T HN 1.372 nan 8.240 nan 0.000 0.483 324 G N 2.031 110.888 108.800 0.095 0.000 2.302 324 G HA2 0.279 4.260 3.960 0.036 0.000 0.276 324 G HA3 0.279 4.260 3.960 0.036 0.000 0.276 324 G C -1.338 173.636 174.900 0.124 0.000 1.316 324 G CA -0.684 44.472 45.100 0.093 0.000 0.988 324 G HN 0.862 nan 8.290 nan 0.000 0.479 325 E N 0.121 120.389 120.200 0.113 0.000 2.266 325 E HA 0.488 4.860 4.350 0.036 0.000 0.277 325 E C -0.118 176.586 176.600 0.173 0.000 1.018 325 E CA -0.924 55.559 56.400 0.138 0.000 0.840 325 E CB 1.092 30.849 29.700 0.094 0.000 1.082 325 E HN 0.715 nan 8.360 nan 0.000 0.395 326 W N 4.998 126.330 121.300 0.052 0.000 2.238 326 W HA 0.221 4.902 4.660 0.036 0.000 0.321 326 W C -0.640 175.909 176.519 0.051 0.000 1.293 326 W CA -0.546 56.833 57.345 0.056 0.000 1.204 326 W CB 1.038 30.525 29.460 0.044 0.000 1.167 326 W HN 0.598 nan 8.180 nan 0.000 0.553 327 N N 4.594 122.878 118.700 -0.693 0.000 2.527 327 N HA 0.017 4.779 4.740 0.036 0.000 0.236 327 N C 0.386 175.629 175.510 -0.445 0.000 0.999 327 N CA 0.033 52.826 53.050 -0.428 0.000 0.935 327 N CB 0.464 38.746 38.487 -0.342 0.000 1.132 327 N HN 0.365 nan 8.380 nan 0.000 0.511 328 D N 1.669 122.044 120.400 -0.042 0.000 2.312 328 D HA -0.144 4.517 4.640 0.036 0.000 0.211 328 D C 0.805 177.142 176.300 0.063 0.000 0.964 328 D CA 0.759 54.850 54.000 0.152 0.000 0.877 328 D CB 0.397 41.331 40.800 0.225 0.000 0.924 328 D HN 0.663 nan 8.370 nan 0.000 0.515 329 D N 0.156 120.555 120.400 -0.002 0.000 2.117 329 D HA -0.140 4.521 4.640 0.036 0.000 0.198 329 D C 1.970 178.260 176.300 -0.017 0.000 0.982 329 D CA 0.446 54.445 54.000 -0.002 0.000 0.828 329 D CB 0.055 40.848 40.800 -0.013 0.000 0.967 329 D HN -0.013 nan 8.370 nan 0.000 0.464 330 L N -0.347 120.831 121.223 -0.076 0.000 2.093 330 L HA 0.256 4.617 4.340 0.036 0.000 0.208 330 L C 0.571 177.426 176.870 -0.024 0.000 1.085 330 L CA 1.294 56.089 54.840 -0.075 0.000 0.755 330 L CB -0.174 41.792 42.059 -0.156 0.000 0.904 330 L HN 0.232 nan 8.230 nan 0.000 0.435 331 M N -1.717 117.883 119.600 -0.000 0.000 2.373 331 M HA 0.357 4.858 4.480 0.036 0.000 0.290 331 M C -1.359 175.162 176.300 0.369 0.000 1.143 331 M CA -0.167 55.239 55.300 0.175 0.000 0.949 331 M CB 1.831 34.575 32.600 0.240 0.000 1.756 331 M HN -0.109 nan 8.290 nan 0.000 0.494 332 T N 1.328 116.052 114.554 0.283 0.000 2.889 332 T HA 0.403 4.774 4.350 0.036 0.000 0.315 332 T C -1.584 173.201 174.700 0.140 0.000 1.291 332 T CA -0.372 61.887 62.100 0.264 0.000 1.028 332 T CB 1.975 70.972 68.868 0.215 0.000 1.235 332 T HN 0.679 nan 8.240 nan 0.000 0.491 333 S N 2.512 118.258 115.700 0.076 0.000 2.422 333 S HA 0.326 4.817 4.470 0.036 0.000 0.283 333 S C 1.319 175.938 174.600 0.032 0.000 1.163 333 S CA -0.628 57.591 58.200 0.032 0.000 1.054 333 S CB 0.091 63.283 63.200 -0.015 0.000 0.967 333 S HN 0.512 nan 8.310 nan 0.000 0.499 334 V N 5.590 125.524 119.914 0.034 0.000 2.346 334 V HA 0.067 4.208 4.120 0.036 0.000 0.244 334 V C 0.408 176.512 176.094 0.017 0.000 1.037 334 V CA 0.902 63.220 62.300 0.030 0.000 1.029 334 V CB -0.033 31.808 31.823 0.031 0.000 0.663 334 V HN 0.725 nan 8.190 nan 0.000 0.454 335 V N 0.949 120.870 119.914 0.011 0.000 2.482 335 V HA 0.328 4.469 4.120 0.036 0.000 0.295 335 V C -0.230 175.863 176.094 -0.003 0.000 1.026 335 V CA -1.173 61.130 62.300 0.004 0.000 0.856 335 V CB 1.520 33.346 31.823 0.004 0.000 1.001 335 V HN 0.282 nan 8.190 nan 0.000 0.424 336 K N 4.062 124.456 120.400 -0.010 0.000 2.319 336 K HA 0.329 4.670 4.320 0.036 0.000 0.265 336 K C -2.329 174.262 176.600 -0.015 0.000 1.000 336 K CA -1.311 54.965 56.287 -0.018 0.000 0.943 336 K CB 0.290 32.774 32.500 -0.026 0.000 0.950 336 K HN 0.406 nan 8.250 nan 0.000 0.485 337 P HA -0.062 nan 4.420 nan 0.000 0.260 337 P C -1.363 175.928 177.300 -0.015 0.000 1.172 337 P CA 0.530 63.621 63.100 -0.016 0.000 0.760 337 P CB 0.565 32.253 31.700 -0.021 0.000 0.773 338 A N 2.355 125.168 122.820 -0.012 0.000 2.612 338 A HA 0.613 4.954 4.320 0.036 0.000 0.293 338 A C -0.685 176.894 177.584 -0.009 0.000 1.075 338 A CA -0.624 51.406 52.037 -0.011 0.000 0.680 338 A CB 0.983 19.977 19.000 -0.009 0.000 1.279 338 A HN 0.401 nan 8.150 nan 0.000 0.411 339 S N 1.771 117.466 115.700 -0.009 0.000 2.513 339 S HA 0.628 5.119 4.470 0.036 0.000 0.276 339 S C 0.343 174.939 174.600 -0.006 0.000 1.254 339 S CA -0.649 57.547 58.200 -0.007 0.000 1.053 339 S CB 0.498 63.694 63.200 -0.007 0.000 0.958 339 S HN 0.585 nan 8.310 nan 0.000 0.491 340 M N 0.000 119.597 119.600 -0.005 0.000 2.572 340 M HA 0.000 4.501 4.480 0.036 0.000 0.227 340 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 340 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 340 M HN 0.000 nan 8.290 nan 0.000 0.411