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 3cwb_1_P DATA FIRST_RESID 2 DATA SEQUENCE APNIRKSHPL LKMINNSLID LPAPSNISAW WNFGSLLAVC LMTQILTGLL DATA SEQUENCE LAMHYTADTS LAFSSVAHTC RNVQYGWLIR NLHANGASFF FICIFLHIGR DATA SEQUENCE GLYYGSYLYK ETWNTGVILL LTLMATAFVG YVLPWGQMSF WGATVITNLF DATA SEQUENCE SAIPYIGHTL VEWAWGGFSV DNPTLTRFFA LHFLLPFAIA GITIIHLTFL DATA SEQUENCE HESGSNNPLG ISSDSDKIPF HPYYSFKDIL GLTLMLTPFL TLALFSPNLL DATA SEQUENCE GDPENFTPAN PLVTPPHIKP EWYFLFAYAI LRSIPNKLGG VLALAASVLI DATA SEQUENCE LFLIPFLHKS KQRTMTFRPL SQTLFWLLVA NLLILTWIGS QPVEHPFIII DATA SEQUENCE GQMASLSYFT ILLILFPTIG TLENKMLNY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 3 P HA 0.017 nan 4.420 nan 0.000 0.208 3 P C 0.096 177.400 177.300 0.007 0.000 1.203 3 P CA 0.819 63.922 63.100 0.005 0.000 0.920 3 P CB -0.282 31.421 31.700 0.004 0.000 0.769 4 N N 0.865 119.569 118.700 0.007 0.000 2.530 4 N HA 0.036 4.776 4.740 -0.000 0.000 0.277 4 N C 0.537 176.057 175.510 0.016 0.000 1.168 4 N CA -0.387 52.668 53.050 0.009 0.000 0.979 4 N CB 0.887 39.377 38.487 0.004 0.000 1.141 4 N HN 0.012 nan 8.380 nan 0.000 0.459 5 I N 0.164 120.747 120.570 0.021 0.000 3.784 5 I HA 0.110 4.280 4.170 -0.000 0.000 0.314 5 I C 1.412 177.550 176.117 0.034 0.000 1.401 5 I CA 0.409 61.736 61.300 0.045 0.000 1.254 5 I CB -1.450 36.584 38.000 0.057 0.000 1.165 5 I HN 0.684 nan 8.210 nan 0.000 0.420 6 R N 0.902 121.411 120.500 0.014 0.000 2.487 6 R HA 0.176 4.516 4.340 -0.000 0.000 0.272 6 R C 1.126 177.427 176.300 0.003 0.000 0.928 6 R CA 0.176 56.270 56.100 -0.009 0.000 1.077 6 R CB 0.714 30.998 30.300 -0.026 0.000 1.265 6 R HN 0.169 nan 8.270 nan 0.000 0.537 7 K N -0.877 119.533 120.400 0.017 0.000 2.440 7 K HA 0.118 4.438 4.320 -0.000 0.000 0.207 7 K C 1.074 177.689 176.600 0.025 0.000 1.112 7 K CA 0.520 56.816 56.287 0.015 0.000 1.036 7 K CB 1.332 33.836 32.500 0.007 0.000 0.935 7 K HN 0.022 nan 8.250 nan 0.000 0.564 8 S N -0.667 115.058 115.700 0.040 0.000 2.526 8 S HA 0.074 4.544 4.470 -0.000 0.000 0.220 8 S C 0.383 175.012 174.600 0.047 0.000 1.017 8 S CA -0.403 57.816 58.200 0.031 0.000 0.930 8 S CB -0.075 63.134 63.200 0.015 0.000 0.856 8 S HN 0.174 nan 8.310 nan 0.000 0.497 9 H N 4.789 123.848 119.070 -0.018 0.000 2.864 9 H HA 0.275 4.831 4.556 -0.000 0.000 0.281 9 H C -1.895 173.421 175.328 -0.021 0.000 1.093 9 H CA -1.533 54.504 56.048 -0.019 0.000 1.453 9 H CB 1.468 31.217 29.762 -0.021 0.000 1.462 9 H HN 0.149 nan 8.280 nan 0.000 0.480 10 P HA -0.134 nan 4.420 nan 0.000 0.231 10 P C 0.909 178.276 177.300 0.112 0.000 1.154 10 P CA 0.821 63.956 63.100 0.058 0.000 0.762 10 P CB 0.552 32.244 31.700 -0.013 0.000 0.790 11 L N -2.100 119.279 121.223 0.259 0.000 2.738 11 L HA 0.109 4.449 4.340 -0.000 0.000 0.175 11 L C 2.205 179.085 176.870 0.016 0.000 1.125 11 L CA -0.067 54.853 54.840 0.134 0.000 0.857 11 L CB -0.858 41.294 42.059 0.154 0.000 1.300 11 L HN -0.190 nan 8.230 nan 0.000 0.499 12 L N 1.317 122.469 121.223 -0.118 0.000 2.129 12 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 12 L C 2.496 179.320 176.870 -0.077 0.000 1.087 12 L CA 1.868 56.579 54.840 -0.215 0.000 0.757 12 L CB -0.652 41.149 42.059 -0.430 0.000 0.896 12 L HN 0.197 nan 8.230 nan 0.000 0.434 13 K N -1.060 119.341 120.400 0.003 0.000 2.103 13 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 13 K C 2.003 178.594 176.600 -0.015 0.000 1.048 13 K CA 1.822 58.112 56.287 0.006 0.000 0.930 13 K CB -0.138 32.382 32.500 0.032 0.000 0.716 13 K HN 0.347 nan 8.250 nan 0.000 0.444 14 M N 0.555 120.147 119.600 -0.014 0.000 2.077 14 M HA -0.135 4.345 4.480 -0.000 0.000 0.261 14 M C 2.213 178.487 176.300 -0.043 0.000 1.070 14 M CA 1.557 56.844 55.300 -0.021 0.000 1.125 14 M CB -0.290 32.302 32.600 -0.013 0.000 1.339 14 M HN 0.135 nan 8.290 nan 0.000 0.409 15 I N 0.482 121.014 120.570 -0.062 0.000 2.530 15 I HA -0.282 3.888 4.170 -0.000 0.000 0.257 15 I C 1.958 178.016 176.117 -0.098 0.000 1.179 15 I CA 1.189 62.437 61.300 -0.087 0.000 1.440 15 I CB -0.646 37.295 38.000 -0.098 0.000 1.087 15 I HN 0.437 nan 8.210 nan 0.000 0.440 16 N N 0.622 119.275 118.700 -0.079 0.000 2.405 16 N HA -0.111 4.629 4.740 -0.000 0.000 0.175 16 N C 1.452 176.927 175.510 -0.058 0.000 1.051 16 N CA 0.709 53.717 53.050 -0.070 0.000 0.899 16 N CB 0.021 38.474 38.487 -0.057 0.000 1.000 16 N HN 0.042 nan 8.380 nan 0.000 0.451 17 N N -1.063 117.605 118.700 -0.053 0.000 2.353 17 N HA 0.070 4.810 4.740 -0.000 0.000 0.185 17 N C 0.304 175.762 175.510 -0.086 0.000 1.098 17 N CA 0.729 53.749 53.050 -0.050 0.000 0.872 17 N CB 0.264 38.735 38.487 -0.026 0.000 0.970 17 N HN 0.327 nan 8.380 nan 0.000 0.467 18 S N -2.054 113.586 115.700 -0.099 0.000 2.787 18 S HA 0.308 4.778 4.470 -0.000 0.000 0.255 18 S C 0.771 175.231 174.600 -0.232 0.000 1.051 18 S CA -0.413 57.700 58.200 -0.144 0.000 1.124 18 S CB 0.374 63.617 63.200 0.072 0.000 1.104 18 S HN 0.118 nan 8.310 nan 0.000 0.623 19 L N 0.130 121.208 121.223 -0.241 0.000 3.360 19 L HA 0.551 4.891 4.340 -0.000 0.000 0.303 19 L C 0.764 177.484 176.870 -0.249 0.000 1.218 19 L CA 0.255 54.844 54.840 -0.418 0.000 1.059 19 L CB 0.534 42.389 42.059 -0.340 0.000 1.468 19 L HN 0.260 nan 8.230 nan 0.000 0.614 20 I N -1.251 119.273 120.570 -0.076 0.000 3.990 20 I HA 0.057 4.227 4.170 -0.000 0.000 0.275 20 I C 0.692 176.881 176.117 0.119 0.000 1.157 20 I CA 0.283 61.624 61.300 0.067 0.000 1.338 20 I CB 0.688 38.674 38.000 -0.023 0.000 1.588 20 I HN -0.026 nan 8.210 nan 0.000 0.441 21 D N 1.489 121.915 120.400 0.043 0.000 2.340 21 D HA 0.089 4.729 4.640 -0.000 0.000 0.220 21 D C 0.507 176.834 176.300 0.045 0.000 1.039 21 D CA 0.084 54.114 54.000 0.050 0.000 0.866 21 D CB 0.114 40.924 40.800 0.016 0.000 0.913 21 D HN -0.052 nan 8.370 nan 0.000 0.523 22 L N 1.879 123.117 121.223 0.024 0.000 2.628 22 L HA 0.121 4.461 4.340 -0.000 0.000 0.274 22 L C -2.385 174.524 176.870 0.066 0.000 1.209 22 L CA -1.015 53.813 54.840 -0.020 0.000 0.930 22 L CB 0.130 42.133 42.059 -0.094 0.000 1.183 22 L HN -0.175 nan 8.230 nan 0.000 0.492 23 P HA 0.357 nan 4.420 nan 0.000 0.282 23 P C -1.375 175.950 177.300 0.041 0.000 1.262 23 P CA -0.146 62.985 63.100 0.052 0.000 0.773 23 P CB 1.224 32.938 31.700 0.023 0.000 0.879 24 A N 5.318 128.179 122.820 0.069 0.000 2.386 24 A HA 0.706 5.026 4.320 -0.000 0.000 0.311 24 A C -2.754 174.824 177.584 -0.011 0.000 1.068 24 A CA -2.271 49.754 52.037 -0.021 0.000 0.743 24 A CB 0.730 19.645 19.000 -0.142 0.000 1.258 24 A HN 0.289 nan 8.150 nan 0.000 0.429 25 P HA -0.004 nan 4.420 nan 0.000 0.262 25 P C 1.023 178.312 177.300 -0.019 0.000 1.182 25 P CA 0.617 63.660 63.100 -0.094 0.000 0.761 25 P CB 0.719 32.292 31.700 -0.212 0.000 0.795 26 S N 1.919 117.618 115.700 -0.002 0.000 2.493 26 S HA -0.162 4.308 4.470 -0.000 0.000 0.243 26 S C 1.061 175.645 174.600 -0.026 0.000 0.991 26 S CA 1.015 59.210 58.200 -0.009 0.000 0.957 26 S CB -0.817 62.345 63.200 -0.064 0.000 0.756 26 S HN 0.614 nan 8.310 nan 0.000 0.521 27 N N 1.392 120.058 118.700 -0.057 0.000 2.235 27 N HA 0.136 4.875 4.740 -0.000 0.000 0.231 27 N C 0.198 175.604 175.510 -0.174 0.000 1.177 27 N CA -0.480 52.517 53.050 -0.089 0.000 0.874 27 N CB -0.286 38.146 38.487 -0.091 0.000 1.097 27 N HN 0.634 nan 8.380 nan 0.000 0.518 28 I N 0.346 120.759 120.570 -0.262 0.000 2.692 28 I HA 0.142 4.312 4.170 -0.000 0.000 0.284 28 I C 1.156 177.185 176.117 -0.147 0.000 1.159 28 I CA -0.756 60.186 61.300 -0.597 0.000 1.423 28 I CB 0.648 38.024 38.000 -1.041 0.000 1.380 28 I HN 0.033 nan 8.210 nan 0.000 0.580 29 S N 4.807 120.483 115.700 -0.039 0.000 2.305 29 S HA 0.402 4.872 4.470 -0.000 0.000 0.239 29 S C 1.217 175.967 174.600 0.250 0.000 1.259 29 S CA -0.040 58.285 58.200 0.209 0.000 0.998 29 S CB 0.347 63.794 63.200 0.411 0.000 0.967 29 S HN 0.881 nan 8.310 nan 0.000 0.469 30 A N -1.273 121.647 122.820 0.167 0.000 2.220 30 A HA 0.282 4.602 4.320 -0.000 0.000 0.211 30 A C 1.372 178.914 177.584 -0.069 0.000 1.176 30 A CA -0.303 51.705 52.037 -0.049 0.000 0.834 30 A CB -0.864 17.994 19.000 -0.236 0.000 0.868 30 A HN 0.807 nan 8.150 nan 0.000 0.488 31 W N -1.564 119.939 121.300 0.339 0.000 3.077 31 W HA 0.082 4.742 4.660 -0.000 0.000 0.245 31 W C 1.448 178.114 176.519 0.244 0.000 1.316 31 W CA -0.365 57.216 57.345 0.393 0.000 1.537 31 W CB -0.091 29.513 29.460 0.241 0.000 1.131 31 W HN 0.479 nan 8.180 nan 0.000 0.695 32 W N -0.099 121.334 121.300 0.222 0.000 3.107 32 W HA -0.012 4.648 4.660 -0.000 0.000 0.293 32 W C 0.938 177.523 176.519 0.110 0.000 1.239 32 W CA 0.098 57.537 57.345 0.157 0.000 1.653 32 W CB -0.195 29.287 29.460 0.036 0.000 1.068 32 W HN -0.093 nan 8.180 nan 0.000 0.615 33 N N 0.847 119.625 118.700 0.130 0.000 2.142 33 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 33 N C 1.271 176.698 175.510 -0.138 0.000 1.023 33 N CA 1.398 54.407 53.050 -0.069 0.000 0.852 33 N CB -1.162 37.151 38.487 -0.290 0.000 0.998 33 N HN -0.064 nan 8.380 nan 0.000 0.424 34 F N 1.175 121.152 119.950 0.044 0.000 2.214 34 F HA -0.169 4.358 4.527 -0.000 0.000 0.302 34 F C 2.385 178.078 175.800 -0.178 0.000 1.063 34 F CA 1.147 59.116 58.000 -0.051 0.000 1.319 34 F CB -1.172 37.855 39.000 0.045 0.000 1.046 34 F HN 0.098 nan 8.300 nan 0.000 0.505 35 G N 0.034 108.876 108.800 0.070 0.000 2.552 35 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.216 35 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.216 35 G C 1.795 176.629 174.900 -0.110 0.000 1.240 35 G CA 1.627 46.678 45.100 -0.082 0.000 0.796 35 G HN 0.447 nan 8.290 nan 0.000 0.568 36 S N 1.332 117.029 115.700 -0.005 0.000 2.365 36 S HA -0.173 4.297 4.470 -0.000 0.000 0.221 36 S C 2.354 176.889 174.600 -0.108 0.000 1.037 36 S CA 1.597 59.788 58.200 -0.016 0.000 1.060 36 S CB -0.917 62.323 63.200 0.067 0.000 0.974 36 S HN 0.280 nan 8.310 nan 0.000 0.427 37 L N 1.255 122.402 121.223 -0.126 0.000 2.030 37 L HA -0.235 4.105 4.340 -0.000 0.000 0.222 37 L C 2.766 179.433 176.870 -0.338 0.000 1.082 37 L CA 1.743 56.471 54.840 -0.186 0.000 0.785 37 L CB -0.971 40.962 42.059 -0.210 0.000 0.895 37 L HN 0.290 nan 8.230 nan 0.000 0.439 38 L N -0.803 120.170 121.223 -0.415 0.000 2.013 38 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 38 L C 2.867 179.430 176.870 -0.513 0.000 1.073 38 L CA 1.457 55.914 54.840 -0.638 0.000 0.753 38 L CB -0.652 41.050 42.059 -0.594 0.000 0.890 38 L HN 0.328 nan 8.230 nan 0.000 0.432 39 A N -0.550 122.095 122.820 -0.292 0.000 1.851 39 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 39 A C 2.278 179.769 177.584 -0.154 0.000 1.195 39 A CA 2.012 53.942 52.037 -0.178 0.000 0.622 39 A CB -1.065 17.876 19.000 -0.099 0.000 0.831 39 A HN 0.187 nan 8.150 nan 0.000 0.444 40 V N -1.009 118.827 119.914 -0.131 0.000 2.453 40 V HA -0.340 3.780 4.120 -0.000 0.000 0.252 40 V C 2.653 178.687 176.094 -0.100 0.000 1.068 40 V CA 1.993 64.243 62.300 -0.084 0.000 1.070 40 V CB -1.105 30.688 31.823 -0.050 0.000 0.664 40 V HN 0.792 nan 8.190 nan 0.000 0.461 41 C N -0.734 118.435 119.300 -0.218 0.000 2.432 41 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 41 C C 2.598 177.520 174.990 -0.113 0.000 1.249 41 C CA 1.387 60.242 59.018 -0.272 0.000 1.725 41 C CB -0.874 26.375 27.740 -0.818 0.000 2.028 41 C HN 0.606 nan 8.230 nan 0.000 0.477 42 L N 1.133 122.288 121.223 -0.113 0.000 1.943 42 L HA -0.146 4.194 4.340 -0.000 0.000 0.215 42 L C 2.446 179.347 176.870 0.050 0.000 1.074 42 L CA 2.501 57.433 54.840 0.154 0.000 0.759 42 L CB -0.883 41.233 42.059 0.096 0.000 0.888 42 L HN 0.365 nan 8.230 nan 0.000 0.433 43 M N -1.425 118.177 119.600 0.003 0.000 2.108 43 M HA -0.280 4.200 4.480 -0.000 0.000 0.257 43 M C 2.256 178.563 176.300 0.013 0.000 1.071 43 M CA 2.448 57.752 55.300 0.006 0.000 1.093 43 M CB -1.083 31.516 32.600 -0.002 0.000 1.345 43 M HN 0.436 nan 8.290 nan 0.000 0.403 44 T N -0.232 114.329 114.554 0.012 0.000 2.777 44 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 44 T C 1.940 176.678 174.700 0.064 0.000 1.040 44 T CA 1.169 63.285 62.100 0.026 0.000 1.141 44 T CB -0.017 68.855 68.868 0.007 0.000 0.868 44 T HN 0.322 nan 8.240 nan 0.000 0.444 45 Q N 0.550 120.397 119.800 0.078 0.000 2.061 45 Q HA -0.040 4.300 4.340 -0.000 0.000 0.204 45 Q C 2.396 178.471 176.000 0.125 0.000 0.984 45 Q CA 1.362 57.224 55.803 0.098 0.000 0.846 45 Q CB -0.621 28.134 28.738 0.028 0.000 0.902 45 Q HN 0.583 nan 8.270 nan 0.000 0.421 46 I N 0.218 120.786 120.570 -0.003 0.000 2.264 46 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 46 I C 2.245 178.329 176.117 -0.056 0.000 1.111 46 I CA 0.649 61.882 61.300 -0.112 0.000 1.382 46 I CB -0.224 37.689 38.000 -0.144 0.000 1.060 46 I HN 0.149 nan 8.210 nan 0.000 0.418 47 L N 0.459 121.688 121.223 0.010 0.000 1.988 47 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 47 L C 2.896 179.780 176.870 0.024 0.000 1.071 47 L CA 2.550 57.403 54.840 0.021 0.000 0.744 47 L CB -0.880 41.196 42.059 0.029 0.000 0.893 47 L HN 0.424 nan 8.230 nan 0.000 0.433 48 T N -3.461 111.136 114.554 0.072 0.000 2.759 48 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 48 T C 1.946 176.601 174.700 -0.075 0.000 1.042 48 T CA 1.107 63.250 62.100 0.072 0.000 1.140 48 T CB -1.460 67.542 68.868 0.223 0.000 0.864 48 T HN 0.403 nan 8.240 nan 0.000 0.455 49 G N 1.831 110.575 108.800 -0.094 0.000 2.459 49 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.217 49 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.217 49 G C 1.532 176.291 174.900 -0.234 0.000 1.183 49 G CA 0.956 45.857 45.100 -0.331 0.000 0.776 49 G HN 0.526 nan 8.290 nan 0.000 0.552 50 L N -0.089 121.035 121.223 -0.165 0.000 1.970 50 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 50 L C 2.963 179.858 176.870 0.040 0.000 1.071 50 L CA 0.813 55.610 54.840 -0.072 0.000 0.751 50 L CB -0.678 41.380 42.059 -0.002 0.000 0.889 50 L HN 0.166 nan 8.230 nan 0.000 0.432 51 L N -0.582 120.667 121.223 0.044 0.000 2.064 51 L HA -0.325 4.015 4.340 -0.000 0.000 0.216 51 L C 2.573 179.544 176.870 0.168 0.000 1.077 51 L CA 1.426 56.328 54.840 0.104 0.000 0.766 51 L CB -0.508 41.588 42.059 0.062 0.000 0.890 51 L HN 0.316 nan 8.230 nan 0.000 0.435 52 L N -0.949 120.313 121.223 0.065 0.000 1.993 52 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 52 L C 2.826 179.820 176.870 0.207 0.000 1.074 52 L CA 1.463 56.356 54.840 0.088 0.000 0.746 52 L CB -0.956 41.041 42.059 -0.103 0.000 0.896 52 L HN 0.270 nan 8.230 nan 0.000 0.435 53 A N -0.243 122.688 122.820 0.184 0.000 2.104 53 A HA -0.263 4.057 4.320 -0.000 0.000 0.223 53 A C 2.069 179.866 177.584 0.354 0.000 1.164 53 A CA 1.775 54.046 52.037 0.389 0.000 0.659 53 A CB -0.614 18.668 19.000 0.470 0.000 0.808 53 A HN 0.489 nan 8.150 nan 0.000 0.465 54 M N -1.694 118.052 119.600 0.243 0.000 2.659 54 M HA -0.006 4.474 4.480 -0.000 0.000 0.243 54 M C 0.799 176.993 176.300 -0.177 0.000 1.111 54 M CA 0.896 56.233 55.300 0.062 0.000 1.070 54 M CB -0.131 32.461 32.600 -0.012 0.000 1.525 54 M HN 0.594 nan 8.290 nan 0.000 0.517 55 H N -3.555 115.614 119.070 0.165 0.000 3.771 55 H HA 0.151 4.706 4.556 -0.000 0.000 0.260 55 H C -0.218 175.195 175.328 0.141 0.000 1.158 55 H CA -0.416 55.725 56.048 0.155 0.000 1.170 55 H CB 0.480 30.357 29.762 0.192 0.000 1.539 55 H HN 0.180 nan 8.280 nan 0.000 0.634 56 Y N 1.863 122.218 120.300 0.092 0.000 2.330 56 Y HA 0.373 4.923 4.550 -0.000 0.000 0.341 56 Y C -0.174 175.629 175.900 -0.162 0.000 1.278 56 Y CA 0.036 58.103 58.100 -0.055 0.000 1.453 56 Y CB 0.942 39.316 38.460 -0.143 0.000 1.342 56 Y HN -0.080 nan 8.280 nan 0.000 0.590 57 T N 4.204 118.163 114.554 -0.991 0.000 3.103 57 T HA 0.457 4.807 4.350 -0.000 0.000 0.352 57 T C -0.809 173.226 174.700 -1.108 0.000 1.048 57 T CA -0.300 61.326 62.100 -0.789 0.000 1.175 57 T CB 0.179 68.787 68.868 -0.433 0.000 1.029 57 T HN 0.822 nan 8.240 nan 0.000 0.498 58 A N 3.172 125.340 122.820 -1.086 0.000 2.752 58 A HA 0.445 4.764 4.320 -0.000 0.000 0.292 58 A C 0.270 177.586 177.584 -0.447 0.000 1.597 58 A CA 0.137 51.740 52.037 -0.723 0.000 1.241 58 A CB -0.693 18.105 19.000 -0.336 0.000 1.061 58 A HN 0.844 nan 8.150 nan 0.000 0.576 59 D N 1.261 121.373 120.400 -0.480 0.000 2.369 59 D HA 0.192 4.832 4.640 -0.000 0.000 0.212 59 D C 1.203 177.252 176.300 -0.419 0.000 1.326 59 D CA 0.306 54.074 54.000 -0.386 0.000 0.933 59 D CB 0.447 41.081 40.800 -0.277 0.000 1.516 59 D HN 0.381 nan 8.370 nan 0.000 0.557 60 T N 0.750 114.953 114.554 -0.585 0.000 2.719 60 T HA -0.411 3.939 4.350 -0.000 0.000 0.254 60 T C 1.838 176.414 174.700 -0.206 0.000 1.106 60 T CA 2.238 63.982 62.100 -0.594 0.000 1.146 60 T CB -1.048 67.597 68.868 -0.370 0.000 0.839 60 T HN 0.506 nan 8.240 nan 0.000 0.473 61 S N 0.738 116.348 115.700 -0.150 0.000 2.603 61 S HA 0.259 4.729 4.470 -0.000 0.000 0.229 61 S C 1.303 175.860 174.600 -0.071 0.000 0.972 61 S CA 0.610 58.765 58.200 -0.075 0.000 0.935 61 S CB -0.243 62.912 63.200 -0.075 0.000 0.769 61 S HN 0.540 nan 8.310 nan 0.000 0.536 62 L N -0.794 120.362 121.223 -0.111 0.000 3.515 62 L HA 0.530 4.870 4.340 -0.000 0.000 0.322 62 L C 2.008 178.821 176.870 -0.094 0.000 1.225 62 L CA 0.579 55.362 54.840 -0.096 0.000 1.104 62 L CB -0.419 41.551 42.059 -0.148 0.000 1.506 62 L HN 0.174 nan 8.230 nan 0.000 0.624 63 A N 0.318 123.067 122.820 -0.118 0.000 1.841 63 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 63 A C 2.129 179.845 177.584 0.219 0.000 1.199 63 A CA 2.114 54.117 52.037 -0.056 0.000 0.621 63 A CB -0.960 18.034 19.000 -0.010 0.000 0.835 63 A HN 0.345 nan 8.150 nan 0.000 0.445 64 F N 1.644 121.676 119.950 0.137 0.000 2.043 64 F HA -0.321 4.206 4.527 -0.000 0.000 0.297 64 F C 2.969 178.826 175.800 0.096 0.000 1.118 64 F CA 2.443 60.521 58.000 0.131 0.000 1.202 64 F CB -0.127 38.946 39.000 0.121 0.000 0.965 64 F HN 0.382 nan 8.300 nan 0.000 0.482 65 S N -0.118 115.830 115.700 0.414 0.000 2.400 65 S HA -0.254 4.216 4.470 -0.000 0.000 0.232 65 S C 2.046 176.778 174.600 0.219 0.000 1.025 65 S CA 1.404 59.759 58.200 0.259 0.000 0.993 65 S CB -1.228 62.032 63.200 0.100 0.000 0.808 65 S HN 0.599 nan 8.310 nan 0.000 0.478 66 S N 1.717 117.507 115.700 0.151 0.000 2.383 66 S HA -0.036 4.434 4.470 -0.000 0.000 0.227 66 S C 1.848 176.599 174.600 0.252 0.000 1.026 66 S CA 1.007 59.282 58.200 0.125 0.000 0.981 66 S CB -1.079 62.121 63.200 -0.001 0.000 0.818 66 S HN 0.412 nan 8.310 nan 0.000 0.472 67 V N 2.610 122.677 119.914 0.254 0.000 2.407 67 V HA -0.094 4.026 4.120 -0.000 0.000 0.248 67 V C 3.131 179.340 176.094 0.192 0.000 1.055 67 V CA 1.617 64.036 62.300 0.198 0.000 1.049 67 V CB -1.569 30.301 31.823 0.078 0.000 0.662 67 V HN 0.670 nan 8.190 nan 0.000 0.455 68 A N -0.143 122.824 122.820 0.245 0.000 1.873 68 A HA -0.264 4.056 4.320 -0.000 0.000 0.215 68 A C 2.286 180.001 177.584 0.219 0.000 1.186 68 A CA 1.786 53.971 52.037 0.247 0.000 0.616 68 A CB -0.940 18.249 19.000 0.315 0.000 0.823 68 A HN 0.712 nan 8.150 nan 0.000 0.442 69 H N 0.370 119.519 119.070 0.131 0.000 2.353 69 H HA -0.136 4.420 4.556 -0.000 0.000 0.298 69 H C 1.841 177.219 175.328 0.084 0.000 1.103 69 H CA 2.261 58.369 56.048 0.099 0.000 1.293 69 H CB -0.666 29.151 29.762 0.092 0.000 1.372 69 H HN 0.375 nan 8.280 nan 0.000 0.501 70 T N 0.469 115.150 114.554 0.213 0.000 2.720 70 T HA -0.163 4.186 4.350 -0.000 0.000 0.268 70 T C 2.516 177.205 174.700 -0.018 0.000 1.037 70 T CA 1.438 63.568 62.100 0.050 0.000 1.144 70 T CB -0.653 68.284 68.868 0.116 0.000 0.864 70 T HN 0.466 nan 8.240 nan 0.000 0.444 71 C N 0.949 120.297 119.300 0.080 0.000 2.489 71 C HA 0.045 4.505 4.460 -0.000 0.000 0.279 71 C C 2.906 177.974 174.990 0.130 0.000 1.266 71 C CA 0.427 59.535 59.018 0.150 0.000 1.707 71 C CB -0.841 27.015 27.740 0.193 0.000 2.059 71 C HN 0.529 nan 8.230 nan 0.000 0.481 72 R N 1.105 121.644 120.500 0.066 0.000 2.090 72 R HA -0.011 4.329 4.340 -0.000 0.000 0.228 72 R C 1.684 177.958 176.300 -0.043 0.000 1.110 72 R CA 1.225 57.340 56.100 0.025 0.000 0.973 72 R CB -0.168 30.153 30.300 0.035 0.000 0.869 72 R HN 0.607 nan 8.270 nan 0.000 0.440 73 N N -0.390 118.211 118.700 -0.165 0.000 2.368 73 N HA 0.048 4.788 4.740 -0.000 0.000 0.178 73 N C -0.186 175.196 175.510 -0.213 0.000 1.076 73 N CA 0.236 53.151 53.050 -0.225 0.000 0.889 73 N CB 0.805 39.059 38.487 -0.387 0.000 1.040 73 N HN -0.075 nan 8.380 nan 0.000 0.463 74 V N 3.027 122.797 119.914 -0.240 0.000 2.583 74 V HA 0.057 4.177 4.120 -0.000 0.000 0.287 74 V C 0.725 176.744 176.094 -0.125 0.000 1.051 74 V CA -0.580 61.599 62.300 -0.202 0.000 1.010 74 V CB 1.197 32.796 31.823 -0.374 0.000 0.988 74 V HN 0.122 nan 8.190 nan 0.000 0.478 75 Q N 3.928 123.669 119.800 -0.099 0.000 2.239 75 Q HA 0.020 4.360 4.340 -0.000 0.000 0.286 75 Q C 0.114 176.042 176.000 -0.121 0.000 1.102 75 Q CA 0.461 56.174 55.803 -0.151 0.000 0.936 75 Q CB -0.211 28.490 28.738 -0.063 0.000 1.127 75 Q HN 0.844 nan 8.270 nan 0.000 0.380 76 Y N 0.221 120.486 120.300 -0.058 0.000 4.753 76 Y HA -0.367 4.183 4.550 -0.000 0.000 0.232 76 Y C 1.587 177.218 175.900 -0.449 0.000 1.029 76 Y CA 0.333 58.238 58.100 -0.326 0.000 1.996 76 Y CB -1.741 36.556 38.460 -0.272 0.000 1.602 76 Y HN 0.841 nan 8.280 nan 0.000 0.621 77 G N 1.262 109.978 108.800 -0.141 0.000 2.545 77 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.217 77 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.217 77 G C 1.369 176.199 174.900 -0.116 0.000 1.218 77 G CA 1.602 46.623 45.100 -0.131 0.000 0.787 77 G HN 0.780 nan 8.290 nan 0.000 0.571 78 W N 1.222 122.528 121.300 0.011 0.000 2.277 78 W HA -0.284 4.376 4.660 -0.000 0.000 0.327 78 W C 1.913 178.470 176.519 0.063 0.000 1.284 78 W CA 1.466 58.835 57.345 0.039 0.000 1.277 78 W CB -1.486 27.996 29.460 0.037 0.000 1.141 78 W HN 0.255 nan 8.180 nan 0.000 0.482 79 L N 2.061 122.559 121.223 -1.208 0.000 2.012 79 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 79 L C 2.591 179.231 176.870 -0.384 0.000 1.073 79 L CA 2.027 56.183 54.840 -1.138 0.000 0.748 79 L CB -1.269 39.906 42.059 -1.473 0.000 0.891 79 L HN 0.087 nan 8.230 nan 0.000 0.431 80 I N -0.511 119.877 120.570 -0.303 0.000 2.335 80 I HA -0.309 3.861 4.170 -0.000 0.000 0.251 80 I C 2.762 178.877 176.117 -0.004 0.000 1.129 80 I CA 1.547 62.779 61.300 -0.114 0.000 1.402 80 I CB -0.493 37.453 38.000 -0.090 0.000 1.069 80 I HN 0.412 nan 8.210 nan 0.000 0.424 81 R N 1.491 122.003 120.500 0.019 0.000 2.062 81 R HA -0.141 4.199 4.340 -0.000 0.000 0.231 81 R C 2.048 178.438 176.300 0.150 0.000 1.136 81 R CA 1.705 57.866 56.100 0.101 0.000 0.948 81 R CB -0.284 30.086 30.300 0.116 0.000 0.845 81 R HN 0.424 nan 8.270 nan 0.000 0.430 82 N N 0.570 119.347 118.700 0.128 0.000 2.036 82 N HA -0.253 4.486 4.740 -0.000 0.000 0.199 82 N C 2.005 177.573 175.510 0.096 0.000 1.036 82 N CA 2.013 55.136 53.050 0.121 0.000 0.870 82 N CB -0.352 38.208 38.487 0.122 0.000 1.055 82 N HN 0.194 nan 8.380 nan 0.000 0.436 83 L N -0.050 121.217 121.223 0.074 0.000 2.043 83 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 83 L C 2.490 179.554 176.870 0.323 0.000 1.075 83 L CA 1.391 56.339 54.840 0.180 0.000 0.752 83 L CB -0.632 41.515 42.059 0.146 0.000 0.891 83 L HN 0.320 nan 8.230 nan 0.000 0.432 84 H N -0.272 118.898 119.070 0.166 0.000 2.299 84 H HA -0.079 4.477 4.556 -0.000 0.000 0.302 84 H C 2.195 177.652 175.328 0.215 0.000 1.078 84 H CA 1.504 57.656 56.048 0.174 0.000 1.323 84 H CB -0.025 29.805 29.762 0.114 0.000 1.381 84 H HN 0.258 nan 8.280 nan 0.000 0.498 85 A N 0.216 123.202 122.820 0.276 0.000 1.917 85 A HA -0.278 4.041 4.320 -0.000 0.000 0.219 85 A C 2.063 179.795 177.584 0.246 0.000 1.182 85 A CA 2.305 54.480 52.037 0.230 0.000 0.633 85 A CB -0.662 18.465 19.000 0.212 0.000 0.819 85 A HN 0.713 nan 8.150 nan 0.000 0.448 86 N N -0.828 118.042 118.700 0.283 0.000 2.368 86 N HA 0.109 4.849 4.740 -0.000 0.000 0.176 86 N C 1.829 177.755 175.510 0.694 0.000 1.021 86 N CA 0.673 53.963 53.050 0.400 0.000 0.888 86 N CB -0.354 38.221 38.487 0.147 0.000 0.995 86 N HN 0.420 nan 8.380 nan 0.000 0.437 87 G N 1.112 110.343 108.800 0.717 0.000 2.503 87 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.221 87 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.221 87 G C 1.605 176.746 174.900 0.402 0.000 1.131 87 G CA 1.149 46.541 45.100 0.486 0.000 0.756 87 G HN 0.399 nan 8.290 nan 0.000 0.572 88 A N 0.702 123.685 122.820 0.272 0.000 1.892 88 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 88 A C 2.743 180.533 177.584 0.345 0.000 1.188 88 A CA 2.477 54.624 52.037 0.182 0.000 0.631 88 A CB -0.721 18.337 19.000 0.096 0.000 0.822 88 A HN 0.380 nan 8.150 nan 0.000 0.447 89 S N -0.893 115.102 115.700 0.493 0.000 2.349 89 S HA -0.138 4.332 4.470 -0.000 0.000 0.216 89 S C 1.656 176.694 174.600 0.730 0.000 1.033 89 S CA 1.316 59.950 58.200 0.723 0.000 1.021 89 S CB -0.795 62.943 63.200 0.897 0.000 0.968 89 S HN 0.657 nan 8.310 nan 0.000 0.426 90 F N 1.910 122.160 119.950 0.500 0.000 2.135 90 F HA -0.277 4.250 4.527 -0.000 0.000 0.300 90 F C 1.816 177.728 175.800 0.186 0.000 1.074 90 F CA 1.315 59.493 58.000 0.297 0.000 1.262 90 F CB -0.611 38.396 39.000 0.011 0.000 1.013 90 F HN 0.164 nan 8.300 nan 0.000 0.489 91 F N -0.072 119.881 119.950 0.004 0.000 2.031 91 F HA -0.168 4.359 4.527 -0.000 0.000 0.295 91 F C 2.218 177.818 175.800 -0.334 0.000 1.133 91 F CA 1.964 59.798 58.000 -0.277 0.000 1.188 91 F CB -1.286 37.541 39.000 -0.287 0.000 0.974 91 F HN -0.027 nan 8.300 nan 0.000 0.473 92 F N 0.403 120.374 119.950 0.034 0.000 2.154 92 F HA -0.271 4.256 4.527 -0.000 0.000 0.301 92 F C 2.325 178.101 175.800 -0.040 0.000 1.087 92 F CA 1.642 59.486 58.000 -0.260 0.000 1.274 92 F CB -0.791 37.933 39.000 -0.461 0.000 1.009 92 F HN -0.023 nan 8.300 nan 0.000 0.485 93 I N -0.921 119.980 120.570 0.552 0.000 2.058 93 I HA -0.410 3.760 4.170 -0.000 0.000 0.235 93 I C 2.550 178.752 176.117 0.143 0.000 1.053 93 I CA 1.526 63.135 61.300 0.516 0.000 1.313 93 I CB -1.018 37.212 38.000 0.384 0.000 1.039 93 I HN 0.189 nan 8.210 nan 0.000 0.396 94 C N 0.792 120.036 119.300 -0.094 0.000 2.349 94 C HA -0.276 4.184 4.460 -0.000 0.000 0.274 94 C C 2.793 177.663 174.990 -0.200 0.000 1.178 94 C CA 1.147 60.051 59.018 -0.190 0.000 1.769 94 C CB -1.036 26.463 27.740 -0.401 0.000 2.047 94 C HN 0.522 nan 8.230 nan 0.000 0.448 95 I N -0.219 120.190 120.570 -0.268 0.000 2.248 95 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 95 I C 2.263 178.281 176.117 -0.166 0.000 1.107 95 I CA 1.965 63.106 61.300 -0.265 0.000 1.373 95 I CB -0.269 37.474 38.000 -0.428 0.000 1.055 95 I HN 0.235 nan 8.210 nan 0.000 0.418 96 F N 0.826 120.780 119.950 0.006 0.000 2.102 96 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 96 F C 2.292 178.061 175.800 -0.052 0.000 1.105 96 F CA 1.450 59.457 58.000 0.011 0.000 1.239 96 F CB -0.973 38.077 39.000 0.084 0.000 0.991 96 F HN 0.022 nan 8.300 nan 0.000 0.474 97 L N -1.223 120.006 121.223 0.010 0.000 2.005 97 L HA -0.231 4.109 4.340 -0.000 0.000 0.207 97 L C 2.443 179.261 176.870 -0.087 0.000 1.072 97 L CA 1.822 56.573 54.840 -0.147 0.000 0.744 97 L CB -1.315 40.307 42.059 -0.728 0.000 0.895 97 L HN 0.133 nan 8.230 nan 0.000 0.433 98 H N 0.504 119.439 119.070 -0.225 0.000 2.472 98 H HA -0.190 4.366 4.556 -0.000 0.000 0.296 98 H C 2.016 177.338 175.328 -0.009 0.000 1.120 98 H CA 1.767 57.783 56.048 -0.054 0.000 1.250 98 H CB -0.040 29.695 29.762 -0.045 0.000 1.366 98 H HN 0.291 nan 8.280 nan 0.000 0.524 99 I N -1.374 119.199 120.570 0.004 0.000 2.585 99 I HA -0.007 4.163 4.170 -0.000 0.000 0.254 99 I C 2.734 178.923 176.117 0.121 0.000 1.129 99 I CA 0.762 62.076 61.300 0.024 0.000 1.455 99 I CB -0.366 37.668 38.000 0.057 0.000 1.111 99 I HN 0.381 nan 8.210 nan 0.000 0.433 100 G N 1.178 110.037 108.800 0.098 0.000 2.402 100 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 100 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 100 G C 1.810 176.766 174.900 0.093 0.000 1.162 100 G CA 0.281 45.457 45.100 0.126 0.000 0.777 100 G HN 0.124 nan 8.290 nan 0.000 0.539 101 R N 1.209 121.709 120.500 0.001 0.000 2.096 101 R HA -0.092 4.248 4.340 -0.000 0.000 0.240 101 R C 2.670 178.966 176.300 -0.007 0.000 1.139 101 R CA 2.183 58.255 56.100 -0.047 0.000 0.952 101 R CB -1.356 28.877 30.300 -0.111 0.000 0.854 101 R HN 0.290 nan 8.270 nan 0.000 0.436 102 G N 1.322 110.107 108.800 -0.026 0.000 2.418 102 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 102 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 102 G C 1.518 176.489 174.900 0.118 0.000 1.158 102 G CA 0.724 45.857 45.100 0.056 0.000 0.771 102 G HN 0.349 nan 8.290 nan 0.000 0.545 103 L N -0.625 120.736 121.223 0.230 0.000 1.976 103 L HA 0.016 4.356 4.340 -0.000 0.000 0.209 103 L C 2.468 179.414 176.870 0.126 0.000 1.071 103 L CA 1.738 56.721 54.840 0.238 0.000 0.746 103 L CB -0.958 41.250 42.059 0.248 0.000 0.890 103 L HN 0.310 nan 8.230 nan 0.000 0.432 104 Y N -0.313 119.905 120.300 -0.137 0.000 2.030 104 Y HA -0.335 4.215 4.550 -0.000 0.000 0.274 104 Y C 1.856 177.458 175.900 -0.497 0.000 1.153 104 Y CA 2.255 60.015 58.100 -0.568 0.000 1.115 104 Y CB -0.650 37.218 38.460 -0.987 0.000 0.969 104 Y HN 0.306 nan 8.280 nan 0.000 0.488 105 Y N 0.463 120.670 120.300 -0.154 0.000 2.465 105 Y HA 0.237 4.787 4.550 -0.000 0.000 0.311 105 Y C 1.722 177.383 175.900 -0.397 0.000 1.204 105 Y CA 0.181 58.152 58.100 -0.215 0.000 1.272 105 Y CB -0.560 37.913 38.460 0.021 0.000 1.083 105 Y HN 0.317 nan 8.280 nan 0.000 0.508 106 G N -0.205 108.308 108.800 -0.479 0.000 2.361 106 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.294 106 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.294 106 G C 1.203 175.431 174.900 -1.121 0.000 1.004 106 G CA 0.772 45.120 45.100 -1.253 0.000 0.870 106 G HN 0.457 nan 8.290 nan 0.000 0.510 107 S N -0.543 114.784 115.700 -0.621 0.000 2.440 107 S HA -0.179 4.291 4.470 -0.000 0.000 0.238 107 S C 1.866 176.171 174.600 -0.492 0.000 1.010 107 S CA 1.689 59.590 58.200 -0.499 0.000 0.972 107 S CB -0.420 62.660 63.200 -0.200 0.000 0.774 107 S HN 1.069 nan 8.310 nan 0.000 0.501 108 Y N 0.830 120.801 120.300 -0.550 0.000 2.736 108 Y HA 0.107 4.657 4.550 -0.000 0.000 0.298 108 Y C 1.290 176.850 175.900 -0.566 0.000 1.156 108 Y CA -0.028 57.534 58.100 -0.897 0.000 1.384 108 Y CB -1.102 36.359 38.460 -1.666 0.000 0.976 108 Y HN 0.183 nan 8.280 nan 0.000 0.556 109 L N -0.863 120.071 121.223 -0.481 0.000 2.509 109 L HA -0.005 4.335 4.340 -0.000 0.000 0.222 109 L C 0.241 177.103 176.870 -0.013 0.000 1.123 109 L CA 0.090 54.761 54.840 -0.282 0.000 0.856 109 L CB -0.199 41.588 42.059 -0.453 0.000 0.985 109 L HN 0.192 nan 8.230 nan 0.000 0.456 110 Y N 1.228 121.466 120.300 -0.104 0.000 2.735 110 Y HA 0.109 4.658 4.550 -0.000 0.000 0.354 110 Y C 1.438 177.338 175.900 0.000 0.000 1.288 110 Y CA -1.094 56.988 58.100 -0.029 0.000 1.836 110 Y CB -0.822 37.636 38.460 -0.003 0.000 1.920 110 Y HN 0.049 nan 8.280 nan 0.000 0.438 111 K N 0.470 120.954 120.400 0.140 0.000 2.030 111 K HA -0.321 3.999 4.320 -0.000 0.000 0.222 111 K C 1.468 178.097 176.600 0.048 0.000 1.056 111 K CA 2.551 58.898 56.287 0.101 0.000 0.957 111 K CB 0.053 32.618 32.500 0.108 0.000 0.727 111 K HN 0.451 nan 8.250 nan 0.000 0.452 112 E N 0.203 120.332 120.200 -0.118 0.000 2.038 112 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 112 E C 2.128 178.480 176.600 -0.413 0.000 1.000 112 E CA 1.890 58.000 56.400 -0.483 0.000 0.803 112 E CB -0.502 28.563 29.700 -1.058 0.000 0.750 112 E HN 0.262 nan 8.360 nan 0.000 0.448 113 T N 0.604 115.044 114.554 -0.191 0.000 2.778 113 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 113 T C 1.166 175.927 174.700 0.101 0.000 1.050 113 T CA 1.266 63.326 62.100 -0.066 0.000 1.137 113 T CB -0.260 68.601 68.868 -0.011 0.000 0.860 113 T HN 0.398 nan 8.240 nan 0.000 0.468 114 W N 2.303 123.574 121.300 -0.048 0.000 2.452 114 W HA -0.071 4.588 4.660 -0.000 0.000 0.313 114 W C 1.864 178.302 176.519 -0.134 0.000 1.176 114 W CA 0.522 57.844 57.345 -0.037 0.000 1.350 114 W CB -0.573 28.852 29.460 -0.057 0.000 1.148 114 W HN 0.171 nan 8.180 nan 0.000 0.498 115 N N 0.559 119.231 118.700 -0.047 0.000 2.060 115 N HA -0.235 4.505 4.740 -0.000 0.000 0.195 115 N C 1.788 177.148 175.510 -0.251 0.000 1.028 115 N CA 3.310 56.169 53.050 -0.318 0.000 0.861 115 N CB -1.126 37.294 38.487 -0.112 0.000 1.029 115 N HN 0.300 nan 8.380 nan 0.000 0.428 116 T N -1.291 113.210 114.554 -0.089 0.000 2.665 116 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 116 T C 2.139 176.787 174.700 -0.086 0.000 1.035 116 T CA 1.666 63.770 62.100 0.007 0.000 1.151 116 T CB -1.237 67.734 68.868 0.172 0.000 0.862 116 T HN 0.261 nan 8.240 nan 0.000 0.438 117 G N 1.890 110.641 108.800 -0.081 0.000 2.574 117 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 117 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 117 G C 1.710 176.379 174.900 -0.384 0.000 1.173 117 G CA 1.891 46.797 45.100 -0.323 0.000 0.772 117 G HN 0.557 nan 8.290 nan 0.000 0.585 118 V N 1.904 121.499 119.914 -0.532 0.000 2.231 118 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 118 V C 2.821 178.830 176.094 -0.143 0.000 1.054 118 V CA 1.686 63.719 62.300 -0.446 0.000 1.015 118 V CB -0.725 30.648 31.823 -0.749 0.000 0.638 118 V HN 0.309 nan 8.190 nan 0.000 0.444 119 I N -0.220 120.323 120.570 -0.046 0.000 2.145 119 I HA -0.288 3.882 4.170 -0.000 0.000 0.244 119 I C 2.526 178.622 176.117 -0.034 0.000 1.075 119 I CA 1.907 63.234 61.300 0.044 0.000 1.332 119 I CB -1.276 36.762 38.000 0.063 0.000 1.033 119 I HN 0.296 nan 8.210 nan 0.000 0.410 120 L N -0.077 121.083 121.223 -0.106 0.000 1.990 120 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 120 L C 2.646 179.425 176.870 -0.152 0.000 1.072 120 L CA 1.321 56.074 54.840 -0.145 0.000 0.755 120 L CB -0.679 41.239 42.059 -0.235 0.000 0.889 120 L HN 0.244 nan 8.230 nan 0.000 0.432 121 L N -0.376 120.748 121.223 -0.165 0.000 1.990 121 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 121 L C 2.351 179.187 176.870 -0.058 0.000 1.072 121 L CA 1.828 56.580 54.840 -0.147 0.000 0.755 121 L CB -0.646 41.344 42.059 -0.115 0.000 0.889 121 L HN 0.116 nan 8.230 nan 0.000 0.432 122 L N -0.848 120.376 121.223 0.001 0.000 2.051 122 L HA -0.301 4.039 4.340 -0.000 0.000 0.214 122 L C 2.360 179.252 176.870 0.037 0.000 1.076 122 L CA 2.148 57.021 54.840 0.054 0.000 0.758 122 L CB -0.906 41.197 42.059 0.072 0.000 0.890 122 L HN 0.410 nan 8.230 nan 0.000 0.433 123 T N -0.384 114.163 114.554 -0.011 0.000 2.737 123 T HA -0.186 4.164 4.350 -0.000 0.000 0.265 123 T C 1.750 176.413 174.700 -0.061 0.000 1.038 123 T CA 1.266 63.352 62.100 -0.024 0.000 1.144 123 T CB -0.317 68.521 68.868 -0.050 0.000 0.866 123 T HN 0.138 nan 8.240 nan 0.000 0.434 124 L N 1.097 122.220 121.223 -0.168 0.000 1.990 124 L HA -0.070 4.270 4.340 -0.000 0.000 0.213 124 L C 2.398 179.217 176.870 -0.085 0.000 1.072 124 L CA 1.814 56.452 54.840 -0.337 0.000 0.755 124 L CB -0.722 40.940 42.059 -0.663 0.000 0.889 124 L HN 0.241 nan 8.230 nan 0.000 0.432 125 M N -0.944 118.717 119.600 0.100 0.000 2.110 125 M HA -0.323 4.157 4.480 -0.000 0.000 0.257 125 M C 2.300 178.832 176.300 0.388 0.000 1.071 125 M CA 2.374 57.950 55.300 0.461 0.000 1.096 125 M CB -0.766 32.049 32.600 0.359 0.000 1.300 125 M HN 0.524 nan 8.290 nan 0.000 0.411 126 A N -0.315 122.637 122.820 0.220 0.000 1.883 126 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 126 A C 2.149 179.883 177.584 0.250 0.000 1.186 126 A CA 2.462 54.640 52.037 0.235 0.000 0.624 126 A CB -1.302 17.787 19.000 0.148 0.000 0.822 126 A HN 0.516 nan 8.150 nan 0.000 0.444 127 T N 0.348 114.992 114.554 0.151 0.000 2.597 127 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 127 T C 2.221 177.072 174.700 0.253 0.000 1.053 127 T CA 2.297 64.488 62.100 0.152 0.000 1.165 127 T CB -0.668 68.199 68.868 -0.002 0.000 0.863 127 T HN 0.677 nan 8.240 nan 0.000 0.427 128 A N 1.211 124.180 122.820 0.249 0.000 1.948 128 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 128 A C 2.015 179.846 177.584 0.412 0.000 1.177 128 A CA 1.735 53.947 52.037 0.292 0.000 0.636 128 A CB -1.009 18.160 19.000 0.282 0.000 0.815 128 A HN 0.490 nan 8.150 nan 0.000 0.449 129 F N 1.568 121.716 119.950 0.330 0.000 2.065 129 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 129 F C 2.392 178.366 175.800 0.290 0.000 1.112 129 F CA 2.251 60.443 58.000 0.320 0.000 1.212 129 F CB -0.961 38.151 39.000 0.187 0.000 0.975 129 F HN 0.175 nan 8.300 nan 0.000 0.476 130 V N -0.485 119.360 119.914 -0.114 0.000 2.358 130 V HA 0.004 4.124 4.120 -0.000 0.000 0.246 130 V C 2.553 178.575 176.094 -0.120 0.000 1.047 130 V CA 1.761 63.950 62.300 -0.186 0.000 1.035 130 V CB -2.047 29.666 31.823 -0.184 0.000 0.658 130 V HN 0.401 nan 8.190 nan 0.000 0.452 131 G N -0.831 107.731 108.800 -0.397 0.000 2.491 131 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.218 131 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.218 131 G C 1.535 176.329 174.900 -0.177 0.000 1.180 131 G CA 1.314 45.889 45.100 -0.874 0.000 0.774 131 G HN 0.611 nan 8.290 nan 0.000 0.562 132 Y N 1.232 121.482 120.300 -0.082 0.000 2.283 132 Y HA -0.148 4.402 4.550 -0.000 0.000 0.285 132 Y C 2.749 178.657 175.900 0.014 0.000 1.176 132 Y CA 1.321 59.432 58.100 0.019 0.000 1.229 132 Y CB -0.160 38.388 38.460 0.146 0.000 0.975 132 Y HN 0.060 nan 8.280 nan 0.000 0.537 133 V N -0.143 119.786 119.914 0.025 0.000 2.719 133 V HA -0.251 3.869 4.120 -0.000 0.000 0.252 133 V C 2.369 178.526 176.094 0.105 0.000 1.065 133 V CA 1.247 63.536 62.300 -0.018 0.000 1.086 133 V CB -0.589 31.248 31.823 0.023 0.000 0.700 133 V HN 0.391 nan 8.190 nan 0.000 0.467 134 L N 1.099 122.351 121.223 0.049 0.000 2.021 134 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 134 L C 0.063 177.005 176.870 0.119 0.000 1.074 134 L CA 1.848 56.716 54.840 0.046 0.000 0.760 134 L CB -2.104 39.737 42.059 -0.363 0.000 0.889 134 L HN 0.380 nan 8.230 nan 0.000 0.433 135 P HA -0.251 nan 4.420 nan 0.000 0.236 135 P C 0.287 177.618 177.300 0.052 0.000 1.172 135 P CA 0.607 63.669 63.100 -0.063 0.000 0.759 135 P CB -0.293 31.246 31.700 -0.268 0.000 0.843 136 W N 0.486 121.708 121.300 -0.131 0.000 6.905 136 W HA -0.157 4.503 4.660 -0.000 0.000 0.419 136 W C 0.023 176.517 176.519 -0.041 0.000 1.653 136 W CA 0.242 57.551 57.345 -0.060 0.000 1.131 136 W CB -1.177 28.306 29.460 0.038 0.000 2.876 136 W HN 0.009 nan 8.180 nan 0.000 1.563 137 G N 0.665 109.318 108.800 -0.246 0.000 2.642 137 G HA2 0.186 4.146 3.960 -0.000 0.000 0.291 137 G HA3 0.186 4.146 3.960 -0.000 0.000 0.291 137 G C 0.453 175.227 174.900 -0.210 0.000 1.345 137 G CA -0.104 44.875 45.100 -0.201 0.000 1.043 137 G HN 0.213 nan 8.290 nan 0.000 0.528 138 Q N -1.051 118.718 119.800 -0.052 0.000 2.084 138 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 138 Q C 2.750 178.822 176.000 0.120 0.000 0.978 138 Q CA 1.235 57.065 55.803 0.045 0.000 0.844 138 Q CB -0.220 28.614 28.738 0.159 0.000 0.898 138 Q HN 0.436 nan 8.270 nan 0.000 0.426 139 M N -0.041 119.589 119.600 0.050 0.000 2.064 139 M HA -0.090 4.390 4.480 -0.000 0.000 0.260 139 M C 2.247 178.516 176.300 -0.051 0.000 1.073 139 M CA 1.169 56.530 55.300 0.101 0.000 1.124 139 M CB -1.518 31.167 32.600 0.141 0.000 1.326 139 M HN 0.004 nan 8.290 nan 0.000 0.410 140 S N 0.908 116.387 115.700 -0.368 0.000 2.407 140 S HA -0.251 4.219 4.470 -0.000 0.000 0.244 140 S C 1.737 176.101 174.600 -0.392 0.000 1.077 140 S CA 2.114 60.039 58.200 -0.457 0.000 1.159 140 S CB -0.920 62.000 63.200 -0.466 0.000 1.045 140 S HN 0.428 nan 8.310 nan 0.000 0.438 141 F N 0.642 120.147 119.950 -0.741 0.000 1.990 141 F HA -0.111 4.416 4.527 -0.000 0.000 0.294 141 F C 2.095 177.537 175.800 -0.597 0.000 1.177 141 F CA 1.618 59.029 58.000 -0.982 0.000 1.167 141 F CB -0.688 37.539 39.000 -1.288 0.000 0.971 141 F HN 0.214 nan 8.300 nan 0.000 0.483 142 W N 0.565 121.973 121.300 0.180 0.000 2.336 142 W HA -0.139 4.521 4.660 -0.000 0.000 0.277 142 W C 2.464 179.013 176.519 0.050 0.000 1.211 142 W CA 0.829 58.255 57.345 0.135 0.000 1.187 142 W CB -1.105 28.429 29.460 0.124 0.000 1.132 142 W HN 0.245 nan 8.180 nan 0.000 0.562 143 G N -0.130 108.803 108.800 0.221 0.000 2.404 143 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.213 143 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.213 143 G C 1.661 176.752 174.900 0.318 0.000 1.189 143 G CA 1.079 46.341 45.100 0.271 0.000 0.796 143 G HN 0.265 nan 8.290 nan 0.000 0.532 144 A N 0.475 123.437 122.820 0.236 0.000 1.986 144 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 144 A C 2.480 180.179 177.584 0.192 0.000 1.171 144 A CA 2.611 54.801 52.037 0.255 0.000 0.640 144 A CB -0.910 17.947 19.000 -0.240 0.000 0.811 144 A HN 0.334 nan 8.150 nan 0.000 0.451 145 T N -1.048 113.468 114.554 -0.063 0.000 2.942 145 T HA -0.006 4.344 4.350 -0.000 0.000 0.265 145 T C 1.777 176.634 174.700 0.261 0.000 1.062 145 T CA 1.345 63.457 62.100 0.021 0.000 1.139 145 T CB -0.141 68.668 68.868 -0.099 0.000 0.883 145 T HN 0.187 nan 8.240 nan 0.000 0.468 146 V N 1.276 121.316 119.914 0.210 0.000 2.426 146 V HA 0.039 4.159 4.120 -0.000 0.000 0.242 146 V C 2.418 178.525 176.094 0.022 0.000 1.036 146 V CA 0.838 63.222 62.300 0.141 0.000 1.044 146 V CB -0.480 31.407 31.823 0.107 0.000 0.688 146 V HN 0.436 nan 8.190 nan 0.000 0.462 147 I N 1.466 122.007 120.570 -0.049 0.000 2.142 147 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 147 I C 2.829 178.774 176.117 -0.287 0.000 1.078 147 I CA 2.212 63.322 61.300 -0.316 0.000 1.343 147 I CB -1.178 36.281 38.000 -0.901 0.000 1.046 147 I HN 0.497 nan 8.210 nan 0.000 0.405 148 T N -1.568 113.001 114.554 0.026 0.000 2.720 148 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 148 T C 1.588 176.103 174.700 -0.309 0.000 1.037 148 T CA 1.952 63.981 62.100 -0.118 0.000 1.144 148 T CB -1.101 67.897 68.868 0.216 0.000 0.864 148 T HN 0.371 nan 8.240 nan 0.000 0.444 149 N N 0.581 119.243 118.700 -0.064 0.000 2.417 149 N HA -0.023 4.717 4.740 -0.000 0.000 0.187 149 N C 1.785 177.210 175.510 -0.142 0.000 1.027 149 N CA 0.454 53.469 53.050 -0.058 0.000 0.891 149 N CB -0.395 38.175 38.487 0.137 0.000 0.956 149 N HN 0.405 nan 8.380 nan 0.000 0.442 150 L N -0.277 120.783 121.223 -0.273 0.000 2.081 150 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 150 L C 1.413 178.205 176.870 -0.131 0.000 1.080 150 L CA 1.051 55.738 54.840 -0.255 0.000 0.754 150 L CB -0.441 41.388 42.059 -0.383 0.000 0.893 150 L HN 0.243 nan 8.230 nan 0.000 0.433 151 F N -0.049 119.856 119.950 -0.076 0.000 2.451 151 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 151 F C 2.755 178.494 175.800 -0.103 0.000 1.101 151 F CA 0.854 58.798 58.000 -0.094 0.000 1.436 151 F CB -1.404 37.529 39.000 -0.112 0.000 1.074 151 F HN 0.165 nan 8.300 nan 0.000 0.553 152 S N -0.336 115.384 115.700 0.033 0.000 2.595 152 S HA 0.101 4.571 4.470 -0.000 0.000 0.235 152 S C 1.915 176.528 174.600 0.021 0.000 0.974 152 S CA 0.468 58.674 58.200 0.010 0.000 0.942 152 S CB -0.619 62.584 63.200 0.004 0.000 0.766 152 S HN 0.235 nan 8.310 nan 0.000 0.536 153 A N 1.219 124.054 122.820 0.025 0.000 2.072 153 A HA 0.396 4.716 4.320 -0.000 0.000 0.216 153 A C 0.875 178.450 177.584 -0.014 0.000 1.156 153 A CA -0.074 51.967 52.037 0.005 0.000 0.701 153 A CB -0.411 18.593 19.000 0.006 0.000 0.816 153 A HN 0.615 nan 8.150 nan 0.000 0.458 154 I N 2.286 122.851 120.570 -0.007 0.000 2.588 154 I HA 0.141 4.311 4.170 -0.000 0.000 0.283 154 I C -2.029 174.041 176.117 -0.078 0.000 1.119 154 I CA -1.673 59.598 61.300 -0.049 0.000 1.419 154 I CB 0.775 38.747 38.000 -0.046 0.000 1.394 154 I HN 0.161 nan 8.210 nan 0.000 0.562 155 P HA 0.183 nan 4.420 nan 0.000 0.282 155 P C -0.251 176.924 177.300 -0.208 0.000 1.249 155 P CA 0.149 63.102 63.100 -0.245 0.000 0.806 155 P CB 1.165 32.595 31.700 -0.450 0.000 0.984 156 Y N -0.010 120.276 120.300 -0.023 0.000 2.812 156 Y HA -0.351 4.199 4.550 -0.000 0.000 0.471 156 Y C 1.893 177.766 175.900 -0.045 0.000 1.181 156 Y CA 0.700 58.783 58.100 -0.028 0.000 2.656 156 Y CB -1.808 36.636 38.460 -0.027 0.000 1.160 156 Y HN 0.334 nan 8.280 nan 0.000 0.609 157 I N 1.384 122.030 120.570 0.126 0.000 3.456 157 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 157 I C 1.595 177.663 176.117 -0.081 0.000 1.307 157 I CA 1.107 62.394 61.300 -0.022 0.000 1.333 157 I CB -0.649 37.318 38.000 -0.055 0.000 1.032 157 I HN 0.392 nan 8.210 nan 0.000 0.506 158 G N 1.446 110.234 108.800 -0.020 0.000 2.707 158 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.204 158 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.204 158 G C 1.215 176.088 174.900 -0.045 0.000 1.435 158 G CA 1.238 46.323 45.100 -0.024 0.000 0.890 158 G HN 0.541 nan 8.290 nan 0.000 0.552 159 H N 0.384 119.404 119.070 -0.084 0.000 2.368 159 H HA -0.165 4.391 4.556 -0.000 0.000 0.292 159 H C 2.671 177.906 175.328 -0.155 0.000 1.117 159 H CA 2.644 58.626 56.048 -0.109 0.000 1.231 159 H CB -0.497 29.218 29.762 -0.079 0.000 1.359 159 H HN 0.333 nan 8.280 nan 0.000 0.490 160 T N 0.389 114.865 114.554 -0.130 0.000 2.746 160 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 160 T C 2.169 176.589 174.700 -0.467 0.000 1.039 160 T CA 1.186 63.137 62.100 -0.248 0.000 1.142 160 T CB -0.523 68.243 68.868 -0.169 0.000 0.866 160 T HN 0.279 nan 8.240 nan 0.000 0.444 161 L N 1.269 122.210 121.223 -0.470 0.000 2.012 161 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 161 L C 2.459 179.068 176.870 -0.436 0.000 1.073 161 L CA 1.378 55.849 54.840 -0.614 0.000 0.748 161 L CB -0.576 41.258 42.059 -0.374 0.000 0.891 161 L HN 0.055 nan 8.230 nan 0.000 0.431 162 V N 0.181 119.876 119.914 -0.365 0.000 2.278 162 V HA -0.358 3.762 4.120 -0.000 0.000 0.251 162 V C 2.631 178.450 176.094 -0.459 0.000 1.062 162 V CA 2.121 64.124 62.300 -0.497 0.000 1.038 162 V CB -0.784 30.584 31.823 -0.758 0.000 0.646 162 V HN 0.543 nan 8.190 nan 0.000 0.447 163 E N -0.869 119.125 120.200 -0.343 0.000 2.065 163 E HA -0.271 4.079 4.350 -0.000 0.000 0.201 163 E C 1.975 178.670 176.600 0.159 0.000 1.016 163 E CA 1.914 58.293 56.400 -0.035 0.000 0.818 163 E CB -0.505 29.219 29.700 0.040 0.000 0.749 163 E HN 0.730 nan 8.360 nan 0.000 0.453 164 W N 0.856 122.172 121.300 0.027 0.000 2.311 164 W HA -0.165 4.495 4.660 -0.000 0.000 0.326 164 W C 2.688 179.269 176.519 0.104 0.000 1.239 164 W CA 0.932 58.313 57.345 0.060 0.000 1.258 164 W CB -1.655 27.827 29.460 0.036 0.000 1.165 164 W HN 0.149 nan 8.180 nan 0.000 0.466 165 A N 0.356 123.373 122.820 0.329 0.000 1.873 165 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 165 A C 1.849 179.708 177.584 0.457 0.000 1.269 165 A CA 2.711 54.936 52.037 0.312 0.000 0.671 165 A CB -1.674 17.405 19.000 0.131 0.000 0.842 165 A HN 0.374 nan 8.150 nan 0.000 0.460 166 W N -1.553 119.895 121.300 0.248 0.000 2.425 166 W HA 0.246 4.906 4.660 -0.000 0.000 0.277 166 W C 1.878 178.482 176.519 0.143 0.000 1.231 166 W CA 0.977 58.419 57.345 0.162 0.000 1.248 166 W CB -1.548 27.976 29.460 0.107 0.000 1.117 166 W HN 0.914 nan 8.180 nan 0.000 0.568 167 G N 0.139 109.179 108.800 0.400 0.000 2.160 167 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.251 167 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.251 167 G C 0.434 175.461 174.900 0.211 0.000 1.008 167 G CA 0.570 45.830 45.100 0.267 0.000 0.724 167 G HN 0.678 nan 8.290 nan 0.000 0.514 168 G N -2.098 106.884 108.800 0.303 0.000 2.677 168 G HA2 0.573 4.533 3.960 -0.000 0.000 0.283 168 G HA3 0.573 4.533 3.960 -0.000 0.000 0.283 168 G C -0.010 175.177 174.900 0.479 0.000 1.221 168 G CA -0.230 45.000 45.100 0.216 0.000 0.851 168 G HN 0.313 nan 8.290 nan 0.000 0.504 169 F N 1.380 121.471 119.950 0.235 0.000 2.661 169 F HA 0.403 4.930 4.527 -0.000 0.000 0.306 169 F C 0.785 176.768 175.800 0.305 0.000 1.094 169 F CA 0.272 58.434 58.000 0.269 0.000 1.254 169 F CB 0.867 39.979 39.000 0.186 0.000 1.040 169 F HN 0.504 nan 8.300 nan 0.000 0.562 170 S N -1.252 114.664 115.700 0.360 0.000 2.680 170 S HA 0.218 4.688 4.470 -0.000 0.000 0.284 170 S C -0.964 173.339 174.600 -0.495 0.000 1.055 170 S CA -1.103 56.953 58.200 -0.240 0.000 0.849 170 S CB 1.021 64.182 63.200 -0.065 0.000 1.068 170 S HN -0.208 nan 8.310 nan 0.000 0.453 171 V N 2.536 121.764 119.914 -1.144 0.000 2.584 171 V HA 0.341 4.461 4.120 -0.000 0.000 0.303 171 V C 0.361 176.303 176.094 -0.252 0.000 1.035 171 V CA 1.253 63.038 62.300 -0.858 0.000 1.172 171 V CB 0.180 31.278 31.823 -1.209 0.000 0.896 171 V HN 0.986 nan 8.190 nan 0.000 0.486 172 D N 2.997 123.334 120.400 -0.106 0.000 2.946 172 D HA 0.182 4.822 4.640 -0.000 0.000 0.337 172 D C 0.831 177.059 176.300 -0.119 0.000 1.332 172 D CA -0.636 53.365 54.000 0.002 0.000 0.935 172 D CB 0.980 41.780 40.800 0.001 0.000 1.440 172 D HN 0.250 nan 8.370 nan 0.000 0.540 173 N N 0.458 119.063 118.700 -0.158 0.000 2.058 173 N HA -0.132 4.608 4.740 -0.000 0.000 0.200 173 N C -1.297 174.113 175.510 -0.168 0.000 1.033 173 N CA 3.150 56.058 53.050 -0.238 0.000 0.880 173 N CB -0.671 37.714 38.487 -0.170 0.000 1.069 173 N HN 0.334 nan 8.380 nan 0.000 0.461 174 P HA -0.192 nan 4.420 nan 0.000 0.218 174 P C 0.795 178.122 177.300 0.044 0.000 1.150 174 P CA 1.746 64.847 63.100 0.002 0.000 0.841 174 P CB -0.204 31.520 31.700 0.040 0.000 0.784 175 T N 0.583 115.133 114.554 -0.007 0.000 2.698 175 T HA -0.107 4.243 4.350 -0.000 0.000 0.260 175 T C 1.876 176.486 174.700 -0.151 0.000 1.044 175 T CA 0.920 63.009 62.100 -0.018 0.000 1.149 175 T CB -1.095 67.679 68.868 -0.157 0.000 0.864 175 T HN 0.004 nan 8.240 nan 0.000 0.419 176 L N 2.123 123.140 121.223 -0.344 0.000 1.963 176 L HA -0.218 4.121 4.340 -0.000 0.000 0.220 176 L C 2.779 179.642 176.870 -0.012 0.000 1.076 176 L CA 2.835 57.463 54.840 -0.354 0.000 0.772 176 L CB -1.666 39.930 42.059 -0.771 0.000 0.892 176 L HN 0.551 nan 8.230 nan 0.000 0.435 177 T N -1.397 113.142 114.554 -0.024 0.000 2.699 177 T HA -0.308 4.041 4.350 -0.000 0.000 0.268 177 T C 1.914 176.764 174.700 0.249 0.000 1.036 177 T CA 1.667 63.837 62.100 0.118 0.000 1.147 177 T CB -0.783 68.113 68.868 0.047 0.000 0.862 177 T HN 0.675 nan 8.240 nan 0.000 0.446 178 R N -0.552 120.093 120.500 0.241 0.000 2.235 178 R HA 0.108 4.448 4.340 -0.000 0.000 0.213 178 R C 1.844 178.362 176.300 0.364 0.000 1.059 178 R CA 0.687 56.947 56.100 0.267 0.000 0.997 178 R CB -0.621 29.823 30.300 0.239 0.000 0.884 178 R HN 0.349 nan 8.270 nan 0.000 0.462 179 F N 0.850 120.885 119.950 0.142 0.000 2.163 179 F HA 0.029 4.556 4.527 -0.000 0.000 0.297 179 F C 2.069 178.013 175.800 0.240 0.000 1.094 179 F CA 0.506 58.589 58.000 0.138 0.000 1.290 179 F CB -0.779 38.272 39.000 0.084 0.000 1.017 179 F HN -0.064 nan 8.300 nan 0.000 0.483 180 F N 0.487 120.636 119.950 0.331 0.000 2.120 180 F HA -0.262 4.265 4.527 -0.000 0.000 0.300 180 F C 2.298 178.275 175.800 0.295 0.000 1.095 180 F CA 1.338 59.528 58.000 0.318 0.000 1.249 180 F CB -0.214 38.983 39.000 0.329 0.000 0.995 180 F HN -0.048 nan 8.300 nan 0.000 0.480 181 A N 1.074 123.973 122.820 0.132 0.000 1.858 181 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 181 A C 2.152 179.748 177.584 0.019 0.000 1.190 181 A CA 1.557 53.569 52.037 -0.043 0.000 0.617 181 A CB -1.193 17.818 19.000 0.019 0.000 0.827 181 A HN 0.435 nan 8.150 nan 0.000 0.443 182 L N -0.733 120.529 121.223 0.065 0.000 1.971 182 L HA -0.252 4.088 4.340 -0.000 0.000 0.215 182 L C 2.510 179.425 176.870 0.073 0.000 1.072 182 L CA 2.842 57.703 54.840 0.034 0.000 0.758 182 L CB -1.642 40.383 42.059 -0.057 0.000 0.889 182 L HN 0.682 nan 8.230 nan 0.000 0.433 183 H N -0.999 118.080 119.070 0.015 0.000 2.319 183 H HA -0.269 4.287 4.556 -0.000 0.000 0.297 183 H C 2.087 177.393 175.328 -0.037 0.000 1.097 183 H CA 2.222 58.276 56.048 0.010 0.000 1.285 183 H CB -0.559 29.260 29.762 0.095 0.000 1.368 183 H HN 0.269 nan 8.280 nan 0.000 0.495 184 F N -0.626 119.186 119.950 -0.230 0.000 2.126 184 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 184 F C 2.257 177.931 175.800 -0.209 0.000 1.096 184 F CA 1.211 59.023 58.000 -0.313 0.000 1.255 184 F CB -0.128 38.632 39.000 -0.400 0.000 0.997 184 F HN 0.293 nan 8.300 nan 0.000 0.479 185 L N 0.166 121.502 121.223 0.188 0.000 2.034 185 L HA -0.087 4.253 4.340 -0.000 0.000 0.203 185 L C 2.085 179.001 176.870 0.076 0.000 1.074 185 L CA 1.541 56.512 54.840 0.218 0.000 0.748 185 L CB -1.032 41.108 42.059 0.136 0.000 0.905 185 L HN 0.148 nan 8.230 nan 0.000 0.439 186 L N -0.065 121.148 121.223 -0.017 0.000 2.054 186 L HA -0.283 4.057 4.340 -0.000 0.000 0.220 186 L C -0.051 176.748 176.870 -0.118 0.000 1.081 186 L CA 2.044 56.853 54.840 -0.052 0.000 0.780 186 L CB -2.371 39.657 42.059 -0.052 0.000 0.893 186 L HN 0.275 nan 8.230 nan 0.000 0.438 187 P HA -0.223 nan 4.420 nan 0.000 0.215 187 P C 1.625 178.791 177.300 -0.223 0.000 1.163 187 P CA 1.705 64.591 63.100 -0.356 0.000 0.894 187 P CB -0.101 31.223 31.700 -0.627 0.000 0.791 188 F N -0.366 119.545 119.950 -0.064 0.000 2.126 188 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 188 F C 2.475 178.257 175.800 -0.029 0.000 1.096 188 F CA 0.880 58.859 58.000 -0.035 0.000 1.255 188 F CB -1.044 37.950 39.000 -0.010 0.000 0.997 188 F HN -0.098 nan 8.300 nan 0.000 0.479 189 A N 0.465 123.371 122.820 0.144 0.000 1.940 189 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 189 A C 2.159 179.762 177.584 0.031 0.000 1.176 189 A CA 1.516 53.597 52.037 0.072 0.000 0.631 189 A CB -1.028 17.998 19.000 0.043 0.000 0.814 189 A HN 0.428 nan 8.150 nan 0.000 0.446 190 I N -0.372 120.194 120.570 -0.007 0.000 2.179 190 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 190 I C 2.971 179.085 176.117 -0.005 0.000 1.088 190 I CA 1.073 62.352 61.300 -0.034 0.000 1.357 190 I CB -0.319 37.630 38.000 -0.084 0.000 1.051 190 I HN 0.363 nan 8.210 nan 0.000 0.409 191 A N 0.742 123.576 122.820 0.023 0.000 1.978 191 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 191 A C 2.366 179.976 177.584 0.043 0.000 1.170 191 A CA 1.955 54.018 52.037 0.043 0.000 0.636 191 A CB -1.326 17.731 19.000 0.095 0.000 0.810 191 A HN 0.492 nan 8.150 nan 0.000 0.448 192 G N 0.125 108.956 108.800 0.053 0.000 2.424 192 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.214 192 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.214 192 G C 1.468 176.389 174.900 0.036 0.000 1.202 192 G CA 1.063 46.188 45.100 0.041 0.000 0.793 192 G HN 0.462 nan 8.290 nan 0.000 0.534 193 I N 0.885 121.476 120.570 0.035 0.000 2.286 193 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 193 I C 2.909 179.060 176.117 0.058 0.000 1.115 193 I CA 1.262 62.591 61.300 0.047 0.000 1.392 193 I CB -0.522 37.495 38.000 0.028 0.000 1.065 193 I HN 0.054 nan 8.210 nan 0.000 0.418 194 T N 1.137 115.704 114.554 0.022 0.000 2.737 194 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 194 T C 1.940 176.685 174.700 0.075 0.000 1.040 194 T CA 1.231 63.349 62.100 0.031 0.000 1.142 194 T CB -0.135 68.730 68.868 -0.005 0.000 0.861 194 T HN 0.168 nan 8.240 nan 0.000 0.456 195 I N 1.083 121.676 120.570 0.039 0.000 2.286 195 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 195 I C 2.161 178.280 176.117 0.003 0.000 1.115 195 I CA 1.108 62.411 61.300 0.006 0.000 1.392 195 I CB -0.929 37.066 38.000 -0.007 0.000 1.065 195 I HN 0.254 nan 8.210 nan 0.000 0.418 196 I N 0.024 120.630 120.570 0.060 0.000 2.202 196 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 196 I C 2.591 178.847 176.117 0.231 0.000 1.091 196 I CA 1.411 62.769 61.300 0.096 0.000 1.368 196 I CB -1.994 36.116 38.000 0.184 0.000 1.058 196 I HN 0.256 nan 8.210 nan 0.000 0.410 197 H N 1.715 120.865 119.070 0.135 0.000 2.252 197 H HA -0.197 4.359 4.556 -0.000 0.000 0.292 197 H C 2.276 177.649 175.328 0.075 0.000 1.082 197 H CA 2.232 58.358 56.048 0.129 0.000 1.229 197 H CB -0.457 29.338 29.762 0.054 0.000 1.353 197 H HN 0.185 nan 8.280 nan 0.000 0.488 198 L N -0.914 120.321 121.223 0.020 0.000 2.079 198 L HA -0.202 4.137 4.340 -0.000 0.000 0.210 198 L C 2.653 179.228 176.870 -0.492 0.000 1.081 198 L CA 1.810 56.509 54.840 -0.234 0.000 0.752 198 L CB -0.594 41.345 42.059 -0.199 0.000 0.896 198 L HN 0.391 nan 8.230 nan 0.000 0.433 199 T N -0.911 113.450 114.554 -0.323 0.000 2.833 199 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 199 T C 1.552 176.087 174.700 -0.274 0.000 1.054 199 T CA 1.191 63.083 62.100 -0.347 0.000 1.135 199 T CB -0.151 68.556 68.868 -0.268 0.000 0.869 199 T HN 0.104 nan 8.240 nan 0.000 0.466 200 F N 0.523 120.371 119.950 -0.170 0.000 2.163 200 F HA 0.120 4.647 4.527 -0.000 0.000 0.297 200 F C 1.953 177.654 175.800 -0.164 0.000 1.094 200 F CA 0.381 58.306 58.000 -0.126 0.000 1.290 200 F CB -0.602 38.343 39.000 -0.092 0.000 1.017 200 F HN 0.086 nan 8.300 nan 0.000 0.483 201 L N -0.021 121.196 121.223 -0.010 0.000 2.043 201 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 201 L C 2.093 178.984 176.870 0.035 0.000 1.075 201 L CA 2.074 56.879 54.840 -0.057 0.000 0.752 201 L CB -0.972 41.067 42.059 -0.034 0.000 0.891 201 L HN 0.267 nan 8.230 nan 0.000 0.432 202 H N -1.244 117.787 119.070 -0.065 0.000 2.567 202 H HA -0.036 4.520 4.556 -0.000 0.000 0.276 202 H C 1.333 176.616 175.328 -0.074 0.000 1.016 202 H CA 0.248 56.258 56.048 -0.063 0.000 1.186 202 H CB 0.321 30.050 29.762 -0.055 0.000 1.351 202 H HN 0.467 nan 8.280 nan 0.000 0.605 203 E N 0.231 120.443 120.200 0.021 0.000 2.190 203 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 203 E C 2.038 178.605 176.600 -0.055 0.000 0.978 203 E CA 0.786 57.176 56.400 -0.016 0.000 0.839 203 E CB 0.363 30.055 29.700 -0.014 0.000 0.787 203 E HN 0.471 nan 8.360 nan 0.000 0.473 204 S N -0.737 114.879 115.700 -0.139 0.000 2.505 204 S HA 0.386 4.856 4.470 -0.000 0.000 0.216 204 S C 1.077 175.604 174.600 -0.121 0.000 1.018 204 S CA 0.223 58.295 58.200 -0.213 0.000 0.911 204 S CB 0.900 63.746 63.200 -0.590 0.000 0.818 204 S HN 0.303 nan 8.310 nan 0.000 0.497 205 G N 1.177 109.935 108.800 -0.069 0.000 2.781 205 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.683 205 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.683 205 G C -0.459 174.511 174.900 0.116 0.000 1.390 205 G CA -0.519 44.593 45.100 0.021 0.000 0.850 205 G HN 0.543 nan 8.290 nan 0.000 0.557 206 S N -0.143 115.649 115.700 0.153 0.000 2.592 206 S HA 0.363 4.833 4.470 -0.000 0.000 0.271 206 S C 1.055 175.833 174.600 0.296 0.000 1.326 206 S CA 0.026 58.396 58.200 0.284 0.000 1.024 206 S CB 1.172 64.472 63.200 0.168 0.000 0.921 206 S HN 0.817 nan 8.310 nan 0.000 0.527 207 N N 0.741 119.694 118.700 0.422 0.000 2.328 207 N HA 0.251 4.991 4.740 -0.000 0.000 0.277 207 N C -0.503 175.025 175.510 0.030 0.000 1.286 207 N CA -0.375 52.796 53.050 0.203 0.000 0.949 207 N CB 0.332 38.892 38.487 0.123 0.000 1.136 207 N HN 0.768 nan 8.380 nan 0.000 0.550 208 N N -1.345 117.317 118.700 -0.064 0.000 2.504 208 N HA 0.257 4.997 4.740 -0.000 0.000 0.268 208 N C -2.587 172.829 175.510 -0.157 0.000 1.184 208 N CA -1.177 51.623 53.050 -0.416 0.000 0.875 208 N CB 2.021 40.305 38.487 -0.338 0.000 1.630 208 N HN 0.193 nan 8.380 nan 0.000 0.486 209 P HA -0.232 nan 4.420 nan 0.000 0.219 209 P C 0.963 178.341 177.300 0.130 0.000 1.151 209 P CA 1.377 64.627 63.100 0.250 0.000 0.850 209 P CB 0.352 32.163 31.700 0.185 0.000 0.784 210 L N -2.269 118.929 121.223 -0.042 0.000 2.446 210 L HA 0.182 4.522 4.340 -0.000 0.000 0.219 210 L C 1.656 178.411 176.870 -0.192 0.000 1.116 210 L CA 0.807 55.548 54.840 -0.164 0.000 0.844 210 L CB -0.941 41.088 42.059 -0.049 0.000 0.970 210 L HN 0.101 nan 8.230 nan 0.000 0.457 211 G N 1.616 110.356 108.800 -0.099 0.000 2.176 211 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.252 211 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.252 211 G C 0.127 174.986 174.900 -0.068 0.000 1.024 211 G CA 0.670 45.709 45.100 -0.103 0.000 0.755 211 G HN 0.478 nan 8.290 nan 0.000 0.507 212 I N -3.530 117.016 120.570 -0.039 0.000 2.969 212 I HA 0.807 4.977 4.170 -0.000 0.000 0.307 212 I C 0.524 176.637 176.117 -0.007 0.000 1.149 212 I CA -0.846 60.449 61.300 -0.009 0.000 1.008 212 I CB 1.718 39.734 38.000 0.026 0.000 1.232 212 I HN 0.253 nan 8.210 nan 0.000 0.435 213 S N 2.030 117.732 115.700 0.004 0.000 2.631 213 S HA -0.039 4.431 4.470 -0.000 0.000 0.311 213 S C 0.891 175.493 174.600 0.003 0.000 1.254 213 S CA 0.675 58.880 58.200 0.009 0.000 1.039 213 S CB 0.090 63.298 63.200 0.013 0.000 0.753 213 S HN 0.987 nan 8.310 nan 0.000 0.494 214 S N 1.726 117.427 115.700 0.002 0.000 2.733 214 S HA 0.204 4.674 4.470 -0.000 0.000 0.247 214 S C 0.682 175.282 174.600 0.001 0.000 1.043 214 S CA -0.179 58.017 58.200 -0.007 0.000 1.066 214 S CB 0.086 63.271 63.200 -0.026 0.000 1.045 214 S HN 0.693 nan 8.310 nan 0.000 0.586 215 D N 3.604 124.009 120.400 0.009 0.000 2.158 215 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 215 D C 1.845 178.152 176.300 0.010 0.000 0.995 215 D CA 1.810 55.817 54.000 0.011 0.000 0.846 215 D CB -0.565 40.243 40.800 0.013 0.000 0.941 215 D HN 0.615 nan 8.370 nan 0.000 0.456 216 S N -0.409 115.296 115.700 0.008 0.000 2.571 216 S HA -0.094 4.376 4.470 -0.000 0.000 0.245 216 S C 0.206 174.809 174.600 0.006 0.000 0.976 216 S CA 0.665 58.870 58.200 0.008 0.000 0.954 216 S CB -0.078 63.127 63.200 0.008 0.000 0.756 216 S HN 0.247 nan 8.310 nan 0.000 0.535 217 D N -0.305 120.098 120.400 0.006 0.000 2.342 217 D HA 0.202 4.842 4.640 -0.000 0.000 0.154 217 D C -1.235 175.070 176.300 0.007 0.000 1.159 217 D CA -0.174 53.829 54.000 0.004 0.000 1.206 217 D CB 0.101 40.897 40.800 -0.007 0.000 1.872 217 D HN 0.130 nan 8.370 nan 0.000 0.617 218 K N 2.224 122.639 120.400 0.025 0.000 2.395 218 K HA 0.813 5.133 4.320 -0.000 0.000 0.247 218 K C -0.264 176.387 176.600 0.085 0.000 0.973 218 K CA -1.100 55.213 56.287 0.044 0.000 0.828 218 K CB 2.156 34.680 32.500 0.040 0.000 1.272 218 K HN 0.451 nan 8.250 nan 0.000 0.439 219 I N -1.575 119.080 120.570 0.143 0.000 2.730 219 I HA 0.487 4.657 4.170 -0.000 0.000 0.298 219 I C -2.659 173.631 176.117 0.290 0.000 1.089 219 I CA -2.947 58.498 61.300 0.243 0.000 1.041 219 I CB 2.184 40.367 38.000 0.306 0.000 1.235 219 I HN 0.347 nan 8.210 nan 0.000 0.423 220 P HA -0.044 nan 4.420 nan 0.000 0.263 220 P C 0.612 178.095 177.300 0.304 0.000 1.195 220 P CA 0.216 63.447 63.100 0.218 0.000 0.762 220 P CB 0.578 32.352 31.700 0.122 0.000 0.799 221 F N 3.735 123.808 119.950 0.205 0.000 2.141 221 F HA -0.242 4.285 4.527 -0.000 0.000 0.300 221 F C 1.174 177.115 175.800 0.235 0.000 1.079 221 F CA 1.659 59.825 58.000 0.277 0.000 1.264 221 F CB -0.332 38.757 39.000 0.149 0.000 1.011 221 F HN 0.433 nan 8.300 nan 0.000 0.487 222 H N 0.799 120.047 119.070 0.297 0.000 2.457 222 H HA 0.297 4.853 4.556 -0.000 0.000 0.335 222 H C -2.016 173.247 175.328 -0.110 0.000 1.115 222 H CA -2.447 53.664 56.048 0.105 0.000 1.219 222 H CB 1.630 31.472 29.762 0.133 0.000 1.471 222 H HN -0.168 nan 8.280 nan 0.000 0.491 223 P HA 0.006 nan 4.420 nan 0.000 0.268 223 P C 0.398 177.510 177.300 -0.314 0.000 1.329 223 P CA 0.325 62.914 63.100 -0.853 0.000 0.899 223 P CB 0.133 31.432 31.700 -0.668 0.000 1.378 224 Y N -0.629 119.529 120.300 -0.237 0.000 2.145 224 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 224 Y C 1.970 177.479 175.900 -0.652 0.000 1.145 224 Y CA 1.204 59.056 58.100 -0.412 0.000 1.148 224 Y CB -0.590 37.590 38.460 -0.467 0.000 0.981 224 Y HN -0.069 nan 8.280 nan 0.000 0.507 225 Y N -1.292 118.809 120.300 -0.333 0.000 2.509 225 Y HA -0.069 4.481 4.550 -0.000 0.000 0.270 225 Y C 2.545 178.013 175.900 -0.721 0.000 1.103 225 Y CA 0.410 58.134 58.100 -0.628 0.000 1.278 225 Y CB -0.085 37.792 38.460 -0.971 0.000 1.087 225 Y HN 0.060 nan 8.280 nan 0.000 0.542 226 S N -0.235 115.155 115.700 -0.516 0.000 2.368 226 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 226 S C 1.735 176.256 174.600 -0.132 0.000 1.030 226 S CA 1.111 59.292 58.200 -0.031 0.000 0.999 226 S CB -0.931 62.420 63.200 0.252 0.000 0.844 226 S HN 0.270 nan 8.310 nan 0.000 0.459 227 F N 2.276 122.163 119.950 -0.104 0.000 2.146 227 F HA 0.178 4.705 4.527 -0.000 0.000 0.298 227 F C 2.547 178.294 175.800 -0.087 0.000 1.096 227 F CA 1.006 58.954 58.000 -0.088 0.000 1.275 227 F CB -0.418 38.506 39.000 -0.127 0.000 1.008 227 F HN 0.160 nan 8.300 nan 0.000 0.480 228 K N 0.158 120.593 120.400 0.058 0.000 2.103 228 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 228 K C 1.492 178.103 176.600 0.018 0.000 1.048 228 K CA 1.920 58.207 56.287 0.000 0.000 0.930 228 K CB -0.108 32.349 32.500 -0.073 0.000 0.716 228 K HN 0.116 nan 8.250 nan 0.000 0.444 229 D N 0.541 120.955 120.400 0.023 0.000 2.137 229 D HA -0.094 4.545 4.640 -0.000 0.000 0.202 229 D C 1.854 178.170 176.300 0.026 0.000 0.970 229 D CA 0.666 54.686 54.000 0.034 0.000 0.837 229 D CB -0.049 40.810 40.800 0.098 0.000 0.981 229 D HN 0.133 nan 8.370 nan 0.000 0.475 230 I N 0.944 121.533 120.570 0.031 0.000 2.248 230 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 230 I C 2.421 178.561 176.117 0.037 0.000 1.107 230 I CA 0.753 62.069 61.300 0.027 0.000 1.373 230 I CB -0.981 37.029 38.000 0.017 0.000 1.055 230 I HN 0.075 nan 8.210 nan 0.000 0.418 231 L N 1.241 122.494 121.223 0.050 0.000 2.005 231 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 231 L C 2.516 179.387 176.870 0.001 0.000 1.072 231 L CA 2.238 57.097 54.840 0.033 0.000 0.744 231 L CB -1.190 40.888 42.059 0.031 0.000 0.895 231 L HN 0.185 nan 8.230 nan 0.000 0.433 232 G N 0.122 108.907 108.800 -0.025 0.000 2.513 232 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.219 232 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.219 232 G C 1.658 176.531 174.900 -0.045 0.000 1.160 232 G CA 1.289 46.344 45.100 -0.076 0.000 0.767 232 G HN 0.497 nan 8.290 nan 0.000 0.571 233 L N 1.091 122.305 121.223 -0.015 0.000 1.990 233 L HA -0.132 4.208 4.340 -0.000 0.000 0.213 233 L C 3.226 180.116 176.870 0.035 0.000 1.072 233 L CA 2.945 57.799 54.840 0.023 0.000 0.755 233 L CB -0.703 41.367 42.059 0.019 0.000 0.889 233 L HN 0.398 nan 8.230 nan 0.000 0.432 234 T N -2.558 112.008 114.554 0.021 0.000 2.962 234 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 234 T C 1.848 176.567 174.700 0.031 0.000 1.088 234 T CA 1.333 63.446 62.100 0.022 0.000 1.127 234 T CB -0.611 68.270 68.868 0.022 0.000 0.883 234 T HN 0.426 nan 8.240 nan 0.000 0.493 235 L N -0.739 120.501 121.223 0.028 0.000 2.240 235 L HA 0.154 4.494 4.340 -0.000 0.000 0.211 235 L C 2.745 179.659 176.870 0.074 0.000 1.106 235 L CA 0.657 55.519 54.840 0.036 0.000 0.793 235 L CB -0.435 41.629 42.059 0.007 0.000 0.927 235 L HN 0.264 nan 8.230 nan 0.000 0.446 236 M N -1.139 118.526 119.600 0.109 0.000 2.466 236 M HA -0.014 4.466 4.480 -0.000 0.000 0.265 236 M C 2.146 178.546 176.300 0.166 0.000 1.122 236 M CA 0.992 56.433 55.300 0.236 0.000 1.157 236 M CB -0.583 32.257 32.600 0.401 0.000 1.352 236 M HN 0.163 nan 8.290 nan 0.000 0.464 237 L N 0.571 121.817 121.223 0.038 0.000 2.131 237 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 237 L C 2.284 179.168 176.870 0.022 0.000 1.092 237 L CA 1.735 56.523 54.840 -0.086 0.000 0.759 237 L CB -0.865 41.155 42.059 -0.064 0.000 0.903 237 L HN 0.267 nan 8.230 nan 0.000 0.435 238 T N 0.081 114.665 114.554 0.049 0.000 2.622 238 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 238 T C -0.352 174.393 174.700 0.075 0.000 1.047 238 T CA 2.129 64.263 62.100 0.057 0.000 1.159 238 T CB -0.965 67.939 68.868 0.061 0.000 0.863 238 T HN 0.250 nan 8.240 nan 0.000 0.422 239 P HA -0.056 nan 4.420 nan 0.000 0.214 239 P C 1.348 178.719 177.300 0.119 0.000 1.163 239 P CA 0.807 63.981 63.100 0.123 0.000 0.883 239 P CB -0.194 31.600 31.700 0.157 0.000 0.788 240 F N 0.023 119.953 119.950 -0.033 0.000 2.154 240 F HA -0.207 4.319 4.527 -0.000 0.000 0.301 240 F C 1.854 177.595 175.800 -0.099 0.000 1.087 240 F CA 1.526 59.468 58.000 -0.097 0.000 1.274 240 F CB -0.810 37.938 39.000 -0.420 0.000 1.009 240 F HN -0.219 nan 8.300 nan 0.000 0.485 241 L N -0.623 120.541 121.223 -0.099 0.000 2.109 241 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 241 L C 2.374 179.106 176.870 -0.230 0.000 1.086 241 L CA 1.627 56.333 54.840 -0.224 0.000 0.760 241 L CB -1.057 40.953 42.059 -0.082 0.000 0.910 241 L HN 0.139 nan 8.230 nan 0.000 0.437 242 T N 0.384 114.878 114.554 -0.101 0.000 2.803 242 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 242 T C 1.929 176.633 174.700 0.006 0.000 1.052 242 T CA 1.112 63.203 62.100 -0.015 0.000 1.136 242 T CB -0.045 68.899 68.868 0.127 0.000 0.864 242 T HN 0.187 nan 8.240 nan 0.000 0.467 243 L N 0.284 121.474 121.223 -0.054 0.000 2.084 243 L HA 0.147 4.487 4.340 -0.000 0.000 0.202 243 L C 2.874 179.696 176.870 -0.080 0.000 1.074 243 L CA 1.024 55.849 54.840 -0.024 0.000 0.757 243 L CB -0.708 41.339 42.059 -0.020 0.000 0.918 243 L HN 0.166 nan 8.230 nan 0.000 0.444 244 A N -0.780 121.894 122.820 -0.243 0.000 2.248 244 A HA -0.004 4.316 4.320 -0.000 0.000 0.210 244 A C 1.979 179.491 177.584 -0.120 0.000 1.174 244 A CA 1.004 52.908 52.037 -0.221 0.000 0.750 244 A CB -0.268 18.451 19.000 -0.469 0.000 0.780 244 A HN 0.431 nan 8.150 nan 0.000 0.478 245 L N -3.691 117.425 121.223 -0.179 0.000 2.854 245 L HA 0.305 4.645 4.340 -0.000 0.000 0.249 245 L C 1.443 178.178 176.870 -0.225 0.000 1.091 245 L CA 0.420 55.116 54.840 -0.239 0.000 0.935 245 L CB 0.305 42.070 42.059 -0.491 0.000 1.367 245 L HN 0.492 nan 8.230 nan 0.000 0.524 246 F N -1.916 118.047 119.950 0.022 0.000 2.727 246 F HA 0.169 4.695 4.527 -0.000 0.000 0.302 246 F C 1.304 177.112 175.800 0.014 0.000 1.107 246 F CA -0.004 58.006 58.000 0.017 0.000 1.277 246 F CB 1.122 40.129 39.000 0.012 0.000 1.079 246 F HN -0.115 nan 8.300 nan 0.000 0.594 247 S N -0.090 115.716 115.700 0.176 0.000 2.612 247 S HA 0.262 4.732 4.470 -0.000 0.000 0.203 247 S C -2.129 172.526 174.600 0.093 0.000 0.965 247 S CA -0.971 57.300 58.200 0.118 0.000 1.157 247 S CB -0.196 63.067 63.200 0.106 0.000 1.526 247 S HN -0.165 nan 8.310 nan 0.000 0.423 248 P HA -0.148 nan 4.420 nan 0.000 0.220 248 P C 0.734 178.112 177.300 0.129 0.000 1.155 248 P CA 1.433 64.595 63.100 0.103 0.000 0.880 248 P CB 0.035 31.813 31.700 0.130 0.000 0.790 249 N N -1.655 117.122 118.700 0.128 0.000 2.268 249 N HA 0.045 4.785 4.740 -0.000 0.000 0.204 249 N C 1.352 176.939 175.510 0.128 0.000 1.124 249 N CA -0.167 52.974 53.050 0.151 0.000 0.838 249 N CB -0.171 38.403 38.487 0.144 0.000 0.994 249 N HN 0.089 nan 8.380 nan 0.000 0.489 250 L N 1.296 122.583 121.223 0.106 0.000 1.944 250 L HA -0.112 4.228 4.340 -0.000 0.000 0.218 250 L C 1.874 178.807 176.870 0.105 0.000 1.075 250 L CA 1.756 56.649 54.840 0.089 0.000 0.767 250 L CB -0.748 41.355 42.059 0.072 0.000 0.890 250 L HN 0.103 nan 8.230 nan 0.000 0.434 251 L N -0.545 120.755 121.223 0.128 0.000 2.362 251 L HA 0.010 4.350 4.340 -0.000 0.000 0.219 251 L C 1.107 178.096 176.870 0.198 0.000 1.134 251 L CA 0.329 55.273 54.840 0.174 0.000 0.807 251 L CB -1.056 41.160 42.059 0.262 0.000 0.927 251 L HN 0.443 nan 8.230 nan 0.000 0.447 252 G N -0.471 108.440 108.800 0.185 0.000 2.332 252 G HA2 0.154 4.114 3.960 -0.000 0.000 0.310 252 G HA3 0.154 4.114 3.960 -0.000 0.000 0.310 252 G C -0.918 174.100 174.900 0.196 0.000 1.123 252 G CA -0.455 44.761 45.100 0.194 0.000 0.873 252 G HN -0.083 nan 8.290 nan 0.000 0.460 253 D N 2.405 122.915 120.400 0.184 0.000 2.414 253 D HA 0.086 4.726 4.640 -0.000 0.000 0.242 253 D C -1.055 175.405 176.300 0.266 0.000 1.129 253 D CA -1.395 52.717 54.000 0.186 0.000 0.885 253 D CB 2.095 42.994 40.800 0.164 0.000 1.198 253 D HN 0.188 nan 8.370 nan 0.000 0.437 254 P HA 0.003 nan 4.420 nan 0.000 0.238 254 P C 0.943 178.474 177.300 0.385 0.000 1.183 254 P CA 0.262 63.590 63.100 0.380 0.000 0.813 254 P CB 0.555 32.355 31.700 0.167 0.000 0.944 255 E N 1.442 121.789 120.200 0.245 0.000 2.219 255 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 255 E C 1.503 178.225 176.600 0.202 0.000 0.998 255 E CA 1.037 57.557 56.400 0.200 0.000 0.818 255 E CB -1.056 28.736 29.700 0.154 0.000 0.741 255 E HN 0.003 nan 8.360 nan 0.000 0.477 256 N N -0.795 118.009 118.700 0.173 0.000 2.471 256 N HA 0.007 4.747 4.740 -0.000 0.000 0.205 256 N C -0.502 174.942 175.510 -0.110 0.000 1.251 256 N CA 0.146 53.200 53.050 0.006 0.000 0.843 256 N CB -0.234 38.198 38.487 -0.090 0.000 1.044 256 N HN 0.133 nan 8.380 nan 0.000 0.461 257 F N -1.274 118.748 119.950 0.120 0.000 2.639 257 F HA 0.293 4.820 4.527 -0.000 0.000 0.302 257 F C 0.473 176.494 175.800 0.369 0.000 1.097 257 F CA -0.056 58.074 58.000 0.217 0.000 1.294 257 F CB 0.780 39.880 39.000 0.167 0.000 1.027 257 F HN -0.215 nan 8.300 nan 0.000 0.550 258 T N 2.010 116.814 114.554 0.416 0.000 2.791 258 T HA 0.299 4.649 4.350 -0.000 0.000 0.288 258 T C -2.567 172.329 174.700 0.326 0.000 0.999 258 T CA -1.810 60.474 62.100 0.308 0.000 0.952 258 T CB 1.502 70.479 68.868 0.181 0.000 0.938 258 T HN -0.296 nan 8.240 nan 0.000 0.444 259 P HA 0.075 nan 4.420 nan 0.000 0.261 259 P C -0.414 176.922 177.300 0.060 0.000 1.173 259 P CA -0.091 63.148 63.100 0.231 0.000 0.760 259 P CB 0.268 31.917 31.700 -0.085 0.000 0.783 260 A N 3.584 126.372 122.820 -0.053 0.000 2.603 260 A HA 0.026 4.346 4.320 -0.000 0.000 0.235 260 A C 0.631 178.007 177.584 -0.346 0.000 1.035 260 A CA 0.651 52.478 52.037 -0.350 0.000 0.755 260 A CB -0.519 18.023 19.000 -0.765 0.000 0.954 260 A HN 0.598 nan 8.150 nan 0.000 0.511 261 N N 2.472 120.928 118.700 -0.406 0.000 2.577 261 N HA 0.390 5.130 4.740 -0.000 0.000 0.275 261 N C -2.619 172.643 175.510 -0.413 0.000 1.091 261 N CA -2.170 50.710 53.050 -0.283 0.000 0.843 261 N CB 1.706 40.159 38.487 -0.058 0.000 1.295 261 N HN 0.122 nan 8.380 nan 0.000 0.530 262 P HA 0.036 nan 4.420 nan 0.000 0.236 262 P C 0.661 177.968 177.300 0.011 0.000 1.172 262 P CA 0.814 63.473 63.100 -0.735 0.000 0.759 262 P CB 0.272 31.659 31.700 -0.522 0.000 0.843 263 L N -2.800 118.467 121.223 0.074 0.000 2.609 263 L HA 0.164 4.504 4.340 -0.000 0.000 0.230 263 L C 0.232 177.168 176.870 0.111 0.000 1.087 263 L CA 0.102 55.008 54.840 0.110 0.000 0.874 263 L CB 0.513 42.589 42.059 0.029 0.000 1.114 263 L HN -0.301 nan 8.230 nan 0.000 0.488 264 V N -0.439 119.562 119.914 0.145 0.000 2.447 264 V HA 0.277 4.397 4.120 -0.000 0.000 0.292 264 V C -0.156 175.818 176.094 -0.200 0.000 1.021 264 V CA -0.467 61.822 62.300 -0.018 0.000 0.850 264 V CB 1.365 33.179 31.823 -0.015 0.000 1.005 264 V HN -0.029 nan 8.190 nan 0.000 0.426 265 T N 7.265 121.434 114.554 -0.641 0.000 2.780 265 T HA 0.386 4.736 4.350 -0.000 0.000 0.294 265 T C -2.202 172.175 174.700 -0.539 0.000 0.949 265 T CA -0.714 60.658 62.100 -1.214 0.000 1.074 265 T CB 1.330 69.428 68.868 -1.283 0.000 0.910 265 T HN 0.443 nan 8.240 nan 0.000 0.501 266 P HA 0.100 nan 4.420 nan 0.000 0.268 266 P C -1.443 175.765 177.300 -0.154 0.000 1.208 266 P CA -1.115 61.880 63.100 -0.174 0.000 0.777 266 P CB 0.328 31.992 31.700 -0.061 0.000 0.875 267 P HA -0.135 nan 4.420 nan 0.000 0.215 267 P C -0.122 177.185 177.300 0.012 0.000 1.157 267 P CA 1.544 64.562 63.100 -0.137 0.000 0.859 267 P CB 0.102 31.631 31.700 -0.285 0.000 0.786 268 H N -0.033 119.032 119.070 -0.008 0.000 2.702 268 H HA 0.406 4.962 4.556 -0.000 0.000 0.252 268 H C -0.102 175.235 175.328 0.015 0.000 1.493 268 H CA -0.740 55.316 56.048 0.013 0.000 1.273 268 H CB -0.066 29.712 29.762 0.026 0.000 1.537 268 H HN 0.087 nan 8.280 nan 0.000 0.547 269 I N 4.331 124.974 120.570 0.121 0.000 2.297 269 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 269 I C -0.561 175.561 176.117 0.009 0.000 1.033 269 I CA -0.531 60.804 61.300 0.058 0.000 1.253 269 I CB 0.007 38.023 38.000 0.027 0.000 1.396 269 I HN 0.484 nan 8.210 nan 0.000 0.476 270 K N 8.605 128.979 120.400 -0.044 0.000 2.427 270 K HA 0.709 5.029 4.320 -0.000 0.000 0.252 270 K C -2.982 173.485 176.600 -0.222 0.000 0.931 270 K CA -1.509 54.676 56.287 -0.170 0.000 0.793 270 K CB 1.931 34.396 32.500 -0.058 0.000 1.211 270 K HN 0.163 nan 8.250 nan 0.000 0.426 271 P HA 0.119 nan 4.420 nan 0.000 0.278 271 P C -0.765 176.336 177.300 -0.333 0.000 1.266 271 P CA -0.454 62.459 63.100 -0.312 0.000 0.807 271 P CB 0.768 32.261 31.700 -0.346 0.000 1.094 272 E N 0.455 120.327 120.200 -0.546 0.000 2.418 272 E HA -0.064 4.286 4.350 -0.000 0.000 0.261 272 E C 1.375 177.524 176.600 -0.752 0.000 1.070 272 E CA -0.144 55.821 56.400 -0.725 0.000 0.931 272 E CB 0.082 29.034 29.700 -1.248 0.000 0.954 272 E HN 0.505 nan 8.360 nan 0.000 0.439 273 W N 4.933 125.927 121.300 -0.511 0.000 2.290 273 W HA -0.362 4.298 4.660 -0.000 0.000 0.318 273 W C 1.140 177.498 176.519 -0.268 0.000 1.248 273 W CA 1.546 58.713 57.345 -0.296 0.000 1.263 273 W CB -1.319 28.067 29.460 -0.123 0.000 1.147 273 W HN 0.758 nan 8.180 nan 0.000 0.494 274 Y N -1.961 117.687 120.300 -1.086 0.000 2.716 274 Y HA 0.037 4.587 4.550 -0.000 0.000 0.302 274 Y C 1.292 177.006 175.900 -0.309 0.000 1.160 274 Y CA 0.372 57.885 58.100 -0.978 0.000 1.362 274 Y CB -1.774 35.500 38.460 -1.977 0.000 0.988 274 Y HN -0.171 nan 8.280 nan 0.000 0.546 275 F N -0.642 119.201 119.950 -0.177 0.000 2.706 275 F HA 0.289 4.816 4.527 -0.000 0.000 0.313 275 F C 1.581 177.348 175.800 -0.056 0.000 1.096 275 F CA -1.268 56.681 58.000 -0.084 0.000 1.219 275 F CB -0.388 38.456 39.000 -0.260 0.000 1.051 275 F HN 0.082 nan 8.300 nan 0.000 0.568 276 L N -0.069 121.297 121.223 0.240 0.000 1.989 276 L HA -0.269 4.071 4.340 -0.000 0.000 0.211 276 L C 2.699 179.709 176.870 0.234 0.000 1.071 276 L CA 2.146 57.132 54.840 0.243 0.000 0.749 276 L CB -1.183 41.011 42.059 0.224 0.000 0.890 276 L HN 0.246 nan 8.230 nan 0.000 0.431 277 F N 0.166 120.166 119.950 0.084 0.000 2.120 277 F HA -0.224 4.303 4.527 -0.000 0.000 0.300 277 F C 2.501 178.303 175.800 0.004 0.000 1.095 277 F CA 0.973 58.982 58.000 0.015 0.000 1.249 277 F CB -0.977 38.010 39.000 -0.022 0.000 0.995 277 F HN -0.026 nan 8.300 nan 0.000 0.480 278 A N 0.572 122.740 122.820 -1.086 0.000 1.845 278 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 278 A C 2.150 179.563 177.584 -0.284 0.000 1.195 278 A CA 1.579 53.143 52.037 -0.787 0.000 0.616 278 A CB -1.764 16.768 19.000 -0.780 0.000 0.832 278 A HN 0.607 nan 8.150 nan 0.000 0.443 279 Y N 0.905 121.027 120.300 -0.297 0.000 2.062 279 Y HA -0.299 4.251 4.550 -0.000 0.000 0.276 279 Y C 2.732 178.536 175.900 -0.160 0.000 1.189 279 Y CA 1.561 59.549 58.100 -0.187 0.000 1.130 279 Y CB -0.968 37.418 38.460 -0.122 0.000 0.959 279 Y HN 0.328 nan 8.280 nan 0.000 0.499 280 A N 0.191 122.912 122.820 -0.165 0.000 1.883 280 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 280 A C 2.439 179.882 177.584 -0.235 0.000 1.186 280 A CA 2.231 54.114 52.037 -0.255 0.000 0.624 280 A CB -1.221 17.702 19.000 -0.130 0.000 0.822 280 A HN 0.577 nan 8.150 nan 0.000 0.444 281 I N -0.981 119.475 120.570 -0.190 0.000 2.179 281 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 281 I C 2.437 178.444 176.117 -0.184 0.000 1.088 281 I CA 1.334 62.526 61.300 -0.180 0.000 1.357 281 I CB -0.318 37.585 38.000 -0.161 0.000 1.051 281 I HN 0.412 nan 8.210 nan 0.000 0.409 282 L N 1.073 122.187 121.223 -0.181 0.000 2.081 282 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 282 L C 2.501 179.264 176.870 -0.178 0.000 1.080 282 L CA 1.876 56.624 54.840 -0.154 0.000 0.754 282 L CB -0.507 41.480 42.059 -0.120 0.000 0.893 282 L HN 0.100 nan 8.230 nan 0.000 0.433 283 R N -0.938 119.403 120.500 -0.265 0.000 2.236 283 R HA -0.010 4.330 4.340 -0.000 0.000 0.208 283 R C 2.377 178.555 176.300 -0.205 0.000 1.036 283 R CA 0.924 56.855 56.100 -0.282 0.000 1.001 283 R CB -0.309 29.709 30.300 -0.469 0.000 0.896 283 R HN 0.659 nan 8.270 nan 0.000 0.464 284 S N 0.924 116.512 115.700 -0.187 0.000 2.357 284 S HA -0.026 4.444 4.470 -0.000 0.000 0.221 284 S C 1.133 175.661 174.600 -0.120 0.000 1.031 284 S CA 0.469 58.582 58.200 -0.145 0.000 0.982 284 S CB -0.147 62.965 63.200 -0.146 0.000 0.853 284 S HN 0.100 nan 8.310 nan 0.000 0.458 285 I N 4.211 124.706 120.570 -0.124 0.000 2.352 285 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 285 I C -2.166 173.901 176.117 -0.084 0.000 1.036 285 I CA -2.130 59.110 61.300 -0.100 0.000 1.336 285 I CB 1.259 39.198 38.000 -0.103 0.000 1.407 285 I HN 0.170 nan 8.210 nan 0.000 0.497 286 P HA 0.146 nan 4.420 nan 0.000 0.219 286 P C -0.960 176.313 177.300 -0.046 0.000 1.832 286 P CA -0.006 63.061 63.100 -0.055 0.000 1.014 286 P CB 0.082 31.754 31.700 -0.046 0.000 1.939 287 N N 1.615 120.287 118.700 -0.048 0.000 2.635 287 N HA 0.035 4.775 4.740 -0.000 0.000 0.260 287 N C 0.631 176.118 175.510 -0.039 0.000 1.078 287 N CA -0.368 52.659 53.050 -0.039 0.000 1.012 287 N CB 1.958 40.422 38.487 -0.038 0.000 1.677 287 N HN -0.102 nan 8.380 nan 0.000 0.514 288 K N 1.929 122.312 120.400 -0.030 0.000 2.001 288 K HA -0.204 4.116 4.320 -0.000 0.000 0.223 288 K C 1.654 178.236 176.600 -0.030 0.000 1.055 288 K CA 1.953 58.224 56.287 -0.026 0.000 0.965 288 K CB -0.150 32.340 32.500 -0.017 0.000 0.730 288 K HN 0.461 nan 8.250 nan 0.000 0.449 289 L N 0.714 121.919 121.223 -0.029 0.000 2.012 289 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 289 L C 2.232 179.083 176.870 -0.032 0.000 1.073 289 L CA 2.388 57.211 54.840 -0.029 0.000 0.748 289 L CB -1.045 40.995 42.059 -0.032 0.000 0.891 289 L HN 0.446 nan 8.230 nan 0.000 0.431 290 G N -1.096 107.681 108.800 -0.038 0.000 2.545 290 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 290 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 290 G C 1.546 176.412 174.900 -0.056 0.000 1.218 290 G CA 0.760 45.832 45.100 -0.046 0.000 0.787 290 G HN 0.600 nan 8.290 nan 0.000 0.571 291 G N 0.232 108.993 108.800 -0.065 0.000 2.513 291 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 291 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 291 G C 1.820 176.681 174.900 -0.065 0.000 1.160 291 G CA 1.502 46.555 45.100 -0.079 0.000 0.767 291 G HN 0.369 nan 8.290 nan 0.000 0.571 292 V N 0.959 120.845 119.914 -0.047 0.000 2.220 292 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 292 V C 2.975 179.062 176.094 -0.011 0.000 1.049 292 V CA 1.918 64.200 62.300 -0.032 0.000 1.003 292 V CB -0.578 31.235 31.823 -0.016 0.000 0.634 292 V HN 0.395 nan 8.190 nan 0.000 0.444 293 L N -0.126 121.094 121.223 -0.005 0.000 1.997 293 L HA -0.272 4.068 4.340 -0.000 0.000 0.216 293 L C 2.760 179.659 176.870 0.049 0.000 1.074 293 L CA 1.981 56.833 54.840 0.020 0.000 0.763 293 L CB -1.009 41.056 42.059 0.011 0.000 0.890 293 L HN 0.421 nan 8.230 nan 0.000 0.434 294 A N -0.112 122.710 122.820 0.004 0.000 1.917 294 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 294 A C 2.197 179.837 177.584 0.093 0.000 1.182 294 A CA 2.099 54.129 52.037 -0.012 0.000 0.633 294 A CB -0.765 18.139 19.000 -0.161 0.000 0.819 294 A HN 0.356 nan 8.150 nan 0.000 0.448 295 L N -0.239 120.992 121.223 0.013 0.000 1.955 295 L HA -0.085 4.255 4.340 -0.000 0.000 0.213 295 L C 2.743 179.647 176.870 0.056 0.000 1.072 295 L CA 2.550 57.386 54.840 -0.006 0.000 0.755 295 L CB -1.165 40.853 42.059 -0.069 0.000 0.888 295 L HN 0.381 nan 8.230 nan 0.000 0.432 296 A N -0.356 122.494 122.820 0.051 0.000 1.915 296 A HA -0.319 4.001 4.320 -0.000 0.000 0.220 296 A C 2.409 180.059 177.584 0.109 0.000 1.198 296 A CA 2.958 55.034 52.037 0.066 0.000 0.647 296 A CB -1.503 17.528 19.000 0.052 0.000 0.825 296 A HN 0.707 nan 8.150 nan 0.000 0.456 297 A N -0.271 122.654 122.820 0.175 0.000 1.970 297 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 297 A C 2.376 180.095 177.584 0.226 0.000 1.170 297 A CA 1.845 54.008 52.037 0.210 0.000 0.645 297 A CB -0.936 18.257 19.000 0.322 0.000 0.816 297 A HN 1.212 nan 8.150 nan 0.000 0.447 298 S N -0.764 115.164 115.700 0.380 0.000 2.440 298 S HA -0.116 4.354 4.470 -0.000 0.000 0.240 298 S C 1.450 176.212 174.600 0.270 0.000 1.014 298 S CA 1.788 60.209 58.200 0.368 0.000 0.980 298 S CB -0.345 63.004 63.200 0.249 0.000 0.775 298 S HN 0.273 nan 8.310 nan 0.000 0.499 299 V N 0.233 120.276 119.914 0.216 0.000 3.090 299 V HA 0.297 4.417 4.120 -0.000 0.000 0.237 299 V C 2.097 178.316 176.094 0.210 0.000 1.209 299 V CA 0.195 62.640 62.300 0.242 0.000 1.209 299 V CB -0.262 31.697 31.823 0.227 0.000 0.971 299 V HN 0.385 nan 8.190 nan 0.000 0.477 300 L N 0.196 121.521 121.223 0.169 0.000 2.447 300 L HA -0.167 4.173 4.340 -0.000 0.000 0.225 300 L C 2.304 179.289 176.870 0.193 0.000 1.148 300 L CA 1.305 56.247 54.840 0.170 0.000 0.808 300 L CB -0.339 41.754 42.059 0.057 0.000 0.928 300 L HN 0.388 nan 8.230 nan 0.000 0.448 301 I N -0.079 120.561 120.570 0.117 0.000 2.493 301 I HA -0.264 3.906 4.170 -0.000 0.000 0.254 301 I C 2.197 178.368 176.117 0.089 0.000 1.160 301 I CA 1.290 62.613 61.300 0.037 0.000 1.445 301 I CB -0.113 37.814 38.000 -0.122 0.000 1.086 301 I HN 0.140 nan 8.210 nan 0.000 0.433 302 L N -0.920 120.397 121.223 0.157 0.000 2.129 302 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 302 L C 2.367 179.346 176.870 0.183 0.000 1.087 302 L CA 1.458 56.401 54.840 0.172 0.000 0.757 302 L CB -0.951 41.147 42.059 0.066 0.000 0.896 302 L HN 0.194 nan 8.230 nan 0.000 0.434 303 F N -0.268 119.713 119.950 0.051 0.000 2.269 303 F HA -0.204 4.323 4.527 -0.000 0.000 0.301 303 F C 2.293 177.965 175.800 -0.213 0.000 1.082 303 F CA 1.041 59.033 58.000 -0.013 0.000 1.360 303 F CB -0.245 38.718 39.000 -0.062 0.000 1.041 303 F HN 0.004 nan 8.300 nan 0.000 0.512 304 L N -0.919 120.269 121.223 -0.059 0.000 2.209 304 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 304 L C 2.339 179.035 176.870 -0.290 0.000 1.094 304 L CA 0.380 55.088 54.840 -0.220 0.000 0.790 304 L CB -0.580 41.431 42.059 -0.080 0.000 0.932 304 L HN 0.063 nan 8.230 nan 0.000 0.447 305 I N 0.928 121.331 120.570 -0.279 0.000 2.191 305 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 305 I C -0.157 175.527 176.117 -0.722 0.000 1.061 305 I CA 2.098 63.085 61.300 -0.521 0.000 1.329 305 I CB -2.424 35.191 38.000 -0.641 0.000 1.024 305 I HN 0.202 nan 8.210 nan 0.000 0.423 306 P HA -0.097 nan 4.420 nan 0.000 0.221 306 P C 1.508 178.904 177.300 0.161 0.000 1.150 306 P CA 1.149 64.072 63.100 -0.295 0.000 0.800 306 P CB -0.063 31.479 31.700 -0.263 0.000 0.787 307 F N -1.909 117.980 119.950 -0.101 0.000 2.765 307 F HA 0.219 4.746 4.527 -0.000 0.000 0.302 307 F C 1.483 177.264 175.800 -0.031 0.000 1.111 307 F CA -0.128 57.852 58.000 -0.034 0.000 1.359 307 F CB -0.969 38.027 39.000 -0.008 0.000 1.097 307 F HN -0.112 nan 8.300 nan 0.000 0.577 308 L N -0.565 120.708 121.223 0.083 0.000 2.872 308 L HA 0.155 4.495 4.340 -0.000 0.000 0.245 308 L C -0.220 176.654 176.870 0.008 0.000 1.211 308 L CA -0.101 54.752 54.840 0.021 0.000 1.013 308 L CB -0.436 41.594 42.059 -0.048 0.000 1.326 308 L HN 0.004 nan 8.230 nan 0.000 0.525 309 H N 0.550 119.603 119.070 -0.028 0.000 2.552 309 H HA 0.239 4.795 4.556 -0.000 0.000 0.311 309 H C 0.600 175.940 175.328 0.020 0.000 1.071 309 H CA -0.129 55.928 56.048 0.015 0.000 1.307 309 H CB 0.872 30.722 29.762 0.147 0.000 1.416 309 H HN -0.143 nan 8.280 nan 0.000 0.464 310 K N 2.763 123.006 120.400 -0.261 0.000 2.464 310 K HA 0.076 4.396 4.320 -0.000 0.000 0.206 310 K C 0.409 176.889 176.600 -0.200 0.000 1.186 310 K CA -0.056 56.149 56.287 -0.137 0.000 0.990 310 K CB 0.759 33.220 32.500 -0.065 0.000 1.003 310 K HN 0.470 nan 8.250 nan 0.000 0.562 311 S N 1.648 117.092 115.700 -0.426 0.000 2.562 311 S HA 0.069 4.539 4.470 -0.000 0.000 0.281 311 S C 1.131 175.660 174.600 -0.119 0.000 1.333 311 S CA -0.078 57.967 58.200 -0.259 0.000 1.052 311 S CB 0.653 63.683 63.200 -0.283 0.000 0.884 311 S HN 0.023 nan 8.310 nan 0.000 0.506 312 K N 2.436 122.801 120.400 -0.059 0.000 2.439 312 K HA 0.041 4.361 4.320 -0.000 0.000 0.197 312 K C 0.483 177.057 176.600 -0.044 0.000 1.041 312 K CA 0.751 56.993 56.287 -0.074 0.000 0.970 312 K CB 0.043 32.428 32.500 -0.191 0.000 0.773 312 K HN 0.681 nan 8.250 nan 0.000 0.479 313 Q N -0.448 119.352 119.800 -0.001 0.000 2.241 313 Q HA 0.273 4.613 4.340 -0.000 0.000 0.262 313 Q C 0.856 176.876 176.000 0.033 0.000 1.014 313 Q CA -0.450 55.360 55.803 0.010 0.000 0.885 313 Q CB 1.898 30.656 28.738 0.035 0.000 1.311 313 Q HN -0.049 nan 8.270 nan 0.000 0.461 314 R N 0.053 120.524 120.500 -0.048 0.000 2.090 314 R HA 0.014 4.354 4.340 -0.000 0.000 0.219 314 R C 0.652 176.839 176.300 -0.190 0.000 1.100 314 R CA 1.299 57.325 56.100 -0.124 0.000 0.991 314 R CB 0.293 30.472 30.300 -0.203 0.000 0.893 314 R HN 0.773 nan 8.270 nan 0.000 0.443 315 T N -2.951 111.457 114.554 -0.243 0.000 2.948 315 T HA 0.283 4.632 4.350 -0.000 0.000 0.285 315 T C 1.032 175.438 174.700 -0.490 0.000 1.019 315 T CA -0.807 61.059 62.100 -0.390 0.000 1.013 315 T CB 1.561 70.205 68.868 -0.372 0.000 1.117 315 T HN 0.050 nan 8.240 nan 0.000 0.533 316 M N 0.395 119.504 119.600 -0.817 0.000 2.506 316 M HA 0.024 4.504 4.480 -0.000 0.000 0.260 316 M C 2.218 178.137 176.300 -0.634 0.000 1.104 316 M CA 0.546 55.371 55.300 -0.792 0.000 1.112 316 M CB -0.677 31.197 32.600 -1.210 0.000 1.401 316 M HN 0.821 nan 8.290 nan 0.000 0.473 317 T N 1.018 115.147 114.554 -0.708 0.000 2.718 317 T HA -0.223 4.127 4.350 -0.000 0.000 0.266 317 T C 1.029 175.725 174.700 -0.007 0.000 1.033 317 T CA 1.552 63.426 62.100 -0.376 0.000 1.151 317 T CB -0.571 67.948 68.868 -0.581 0.000 0.853 317 T HN 0.470 nan 8.240 nan 0.000 0.466 318 F N 0.858 120.735 119.950 -0.122 0.000 2.750 318 F HA 0.370 4.897 4.527 -0.000 0.000 0.297 318 F C 0.805 176.569 175.800 -0.060 0.000 1.138 318 F CA -0.843 57.120 58.000 -0.061 0.000 1.346 318 F CB 0.372 39.351 39.000 -0.036 0.000 0.965 318 F HN -0.176 nan 8.300 nan 0.000 0.514 319 R N 1.396 121.939 120.500 0.071 0.000 2.718 319 R HA 0.151 4.491 4.340 -0.000 0.000 0.266 319 R C -2.110 174.208 176.300 0.031 0.000 1.776 319 R CA -1.338 54.780 56.100 0.031 0.000 1.567 319 R CB 0.743 31.027 30.300 -0.028 0.000 1.336 319 R HN -0.079 nan 8.270 nan 0.000 0.619 320 P HA -0.248 nan 4.420 nan 0.000 0.216 320 P C 1.205 178.566 177.300 0.103 0.000 1.154 320 P CA 1.298 64.454 63.100 0.093 0.000 0.865 320 P CB 0.431 32.181 31.700 0.083 0.000 0.789 321 L N -0.266 121.005 121.223 0.080 0.000 1.970 321 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 321 L C 2.864 179.804 176.870 0.117 0.000 1.071 321 L CA 2.101 56.991 54.840 0.083 0.000 0.751 321 L CB -1.379 40.715 42.059 0.059 0.000 0.889 321 L HN 0.031 nan 8.230 nan 0.000 0.432 322 S N -0.753 115.017 115.700 0.116 0.000 2.365 322 S HA -0.285 4.185 4.470 -0.000 0.000 0.225 322 S C 1.875 176.627 174.600 0.253 0.000 1.039 322 S CA 1.487 59.808 58.200 0.202 0.000 1.033 322 S CB -0.318 62.931 63.200 0.083 0.000 0.887 322 S HN 0.408 nan 8.310 nan 0.000 0.447 323 Q N 0.062 119.953 119.800 0.152 0.000 2.062 323 Q HA -0.169 4.171 4.340 -0.000 0.000 0.209 323 Q C 2.431 178.684 176.000 0.423 0.000 0.996 323 Q CA 1.897 57.846 55.803 0.245 0.000 0.859 323 Q CB -0.659 28.228 28.738 0.249 0.000 0.920 323 Q HN 0.451 nan 8.270 nan 0.000 0.415 324 T N 1.260 116.015 114.554 0.335 0.000 2.720 324 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 324 T C 1.676 176.543 174.700 0.278 0.000 1.037 324 T CA 1.009 63.303 62.100 0.324 0.000 1.144 324 T CB -0.246 68.737 68.868 0.190 0.000 0.864 324 T HN 0.097 nan 8.240 nan 0.000 0.444 325 L N 0.756 122.098 121.223 0.198 0.000 2.083 325 L HA 0.091 4.431 4.340 -0.000 0.000 0.209 325 L C 1.894 178.838 176.870 0.124 0.000 1.083 325 L CA 1.525 56.388 54.840 0.038 0.000 0.752 325 L CB -1.047 40.926 42.059 -0.143 0.000 0.899 325 L HN 0.350 nan 8.230 nan 0.000 0.433 326 F N -1.214 118.869 119.950 0.221 0.000 2.102 326 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 326 F C 1.898 177.670 175.800 -0.046 0.000 1.105 326 F CA 1.713 59.822 58.000 0.180 0.000 1.239 326 F CB -0.536 38.441 39.000 -0.038 0.000 0.991 326 F HN 0.087 nan 8.300 nan 0.000 0.474 327 W N -0.098 121.438 121.300 0.393 0.000 2.425 327 W HA -0.092 4.568 4.660 -0.000 0.000 0.277 327 W C 2.059 178.603 176.519 0.041 0.000 1.231 327 W CA 0.256 57.720 57.345 0.197 0.000 1.248 327 W CB -0.335 29.268 29.460 0.238 0.000 1.117 327 W HN 0.112 nan 8.180 nan 0.000 0.568 328 L N -0.106 121.261 121.223 0.239 0.000 2.093 328 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 328 L C 2.260 179.154 176.870 0.040 0.000 1.085 328 L CA 1.511 56.422 54.840 0.119 0.000 0.755 328 L CB -1.021 41.072 42.059 0.057 0.000 0.904 328 L HN 0.028 nan 8.230 nan 0.000 0.435 329 L N -1.597 119.597 121.223 -0.047 0.000 2.027 329 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 329 L C 2.317 179.138 176.870 -0.082 0.000 1.074 329 L CA 1.650 56.437 54.840 -0.088 0.000 0.745 329 L CB -0.471 41.498 42.059 -0.151 0.000 0.898 329 L HN 0.076 nan 8.230 nan 0.000 0.433 330 V N 0.387 120.180 119.914 -0.201 0.000 2.214 330 V HA -0.382 3.738 4.120 -0.000 0.000 0.247 330 V C 2.808 178.918 176.094 0.027 0.000 1.051 330 V CA 2.061 64.282 62.300 -0.131 0.000 1.003 330 V CB -1.728 30.051 31.823 -0.073 0.000 0.635 330 V HN 0.619 nan 8.190 nan 0.000 0.447 331 A N 0.599 123.481 122.820 0.103 0.000 1.903 331 A HA -0.375 3.945 4.320 -0.000 0.000 0.219 331 A C 2.171 179.806 177.584 0.085 0.000 1.191 331 A CA 2.490 54.586 52.037 0.098 0.000 0.638 331 A CB -1.090 17.975 19.000 0.108 0.000 0.823 331 A HN 0.635 nan 8.150 nan 0.000 0.451 332 N N 0.315 119.068 118.700 0.089 0.000 2.091 332 N HA -0.186 4.554 4.740 -0.000 0.000 0.193 332 N C 1.636 177.229 175.510 0.138 0.000 1.021 332 N CA 2.104 55.225 53.050 0.118 0.000 0.862 332 N CB -0.484 38.081 38.487 0.130 0.000 1.018 332 N HN 0.559 nan 8.380 nan 0.000 0.429 333 L N 0.018 121.311 121.223 0.117 0.000 2.027 333 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 333 L C 2.530 179.438 176.870 0.064 0.000 1.074 333 L CA 0.593 55.482 54.840 0.081 0.000 0.745 333 L CB -0.439 41.617 42.059 -0.005 0.000 0.898 333 L HN 0.178 nan 8.230 nan 0.000 0.433 334 L N 0.008 121.264 121.223 0.055 0.000 2.013 334 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 334 L C 2.335 179.287 176.870 0.136 0.000 1.073 334 L CA 1.798 56.677 54.840 0.064 0.000 0.753 334 L CB -0.244 41.843 42.059 0.048 0.000 0.890 334 L HN 0.108 nan 8.230 nan 0.000 0.432 335 I N -1.305 119.362 120.570 0.162 0.000 2.076 335 I HA -0.376 3.794 4.170 -0.000 0.000 0.237 335 I C 2.390 178.681 176.117 0.291 0.000 1.059 335 I CA 1.623 63.097 61.300 0.290 0.000 1.317 335 I CB -0.472 37.681 38.000 0.256 0.000 1.037 335 I HN 0.215 nan 8.210 nan 0.000 0.398 336 L N 0.174 121.505 121.223 0.179 0.000 2.054 336 L HA -0.342 3.998 4.340 -0.000 0.000 0.220 336 L C 2.643 179.585 176.870 0.120 0.000 1.081 336 L CA 1.946 56.855 54.840 0.116 0.000 0.780 336 L CB -1.013 41.115 42.059 0.114 0.000 0.893 336 L HN 0.349 nan 8.230 nan 0.000 0.438 337 T N -1.458 113.202 114.554 0.176 0.000 2.595 337 T HA -0.287 4.063 4.350 -0.000 0.000 0.264 337 T C 1.241 176.038 174.700 0.161 0.000 1.058 337 T CA 1.883 64.099 62.100 0.192 0.000 1.166 337 T CB -0.497 68.479 68.868 0.180 0.000 0.863 337 T HN 0.588 nan 8.240 nan 0.000 0.415 338 W N 2.277 123.573 121.300 -0.006 0.000 2.290 338 W HA -0.239 4.421 4.660 -0.000 0.000 0.323 338 W C 1.692 178.128 176.519 -0.139 0.000 1.260 338 W CA 1.015 58.322 57.345 -0.063 0.000 1.266 338 W CB -0.852 28.569 29.460 -0.066 0.000 1.149 338 W HN 0.123 nan 8.180 nan 0.000 0.482 339 I N 1.476 121.748 120.570 -0.496 0.000 2.194 339 I HA -0.245 3.925 4.170 -0.000 0.000 0.246 339 I C 2.590 178.379 176.117 -0.546 0.000 1.093 339 I CA 1.994 62.792 61.300 -0.837 0.000 1.355 339 I CB -2.124 35.606 38.000 -0.451 0.000 1.046 339 I HN 0.307 nan 8.210 nan 0.000 0.413 340 G N -0.513 108.150 108.800 -0.229 0.000 2.432 340 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 340 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 340 G C 1.767 176.674 174.900 0.012 0.000 1.135 340 G CA 1.017 46.101 45.100 -0.026 0.000 0.767 340 G HN 0.466 nan 8.290 nan 0.000 0.550 341 S N -0.689 114.941 115.700 -0.116 0.000 2.515 341 S HA 0.061 4.531 4.470 -0.000 0.000 0.231 341 S C 0.964 175.432 174.600 -0.219 0.000 0.987 341 S CA 0.465 58.606 58.200 -0.098 0.000 0.936 341 S CB -0.115 63.064 63.200 -0.035 0.000 0.766 341 S HN 0.285 nan 8.310 nan 0.000 0.528 342 Q N 1.873 121.396 119.800 -0.462 0.000 2.257 342 Q HA 0.503 4.843 4.340 -0.000 0.000 0.262 342 Q C -2.573 173.255 176.000 -0.287 0.000 0.997 342 Q CA -2.594 52.874 55.803 -0.559 0.000 0.873 342 Q CB 1.258 29.065 28.738 -1.551 0.000 1.312 342 Q HN 0.267 nan 8.270 nan 0.000 0.450 343 P HA 0.037 nan 4.420 nan 0.000 0.272 343 P C -0.222 177.121 177.300 0.072 0.000 1.240 343 P CA -0.300 62.820 63.100 0.032 0.000 0.791 343 P CB 0.494 32.240 31.700 0.076 0.000 0.978 344 V N -1.100 118.831 119.914 0.028 0.000 2.364 344 V HA 0.354 4.474 4.120 -0.000 0.000 0.252 344 V C 0.305 176.427 176.094 0.046 0.000 1.075 344 V CA 0.250 62.558 62.300 0.013 0.000 1.033 344 V CB -1.281 30.525 31.823 -0.028 0.000 1.116 344 V HN 0.506 nan 8.190 nan 0.000 0.488 345 E N 1.283 121.531 120.200 0.079 0.000 2.429 345 E HA 0.329 4.679 4.350 -0.000 0.000 0.280 345 E C -1.418 175.172 176.600 -0.016 0.000 1.068 345 E CA -1.038 55.382 56.400 0.033 0.000 0.837 345 E CB 2.020 31.724 29.700 0.006 0.000 1.357 345 E HN 0.845 nan 8.360 nan 0.000 0.455 346 H N 2.301 121.294 119.070 -0.127 0.000 2.652 346 H HA 0.142 4.698 4.556 -0.000 0.000 0.349 346 H C -1.446 173.673 175.328 -0.348 0.000 1.099 346 H CA -1.000 54.952 56.048 -0.161 0.000 1.417 346 H CB 1.013 30.711 29.762 -0.107 0.000 1.457 346 H HN 0.230 nan 8.280 nan 0.000 0.568 347 P HA -0.104 nan 4.420 nan 0.000 0.224 347 P C 1.334 178.422 177.300 -0.355 0.000 1.157 347 P CA 0.817 63.286 63.100 -1.050 0.000 0.799 347 P CB 0.202 31.459 31.700 -0.739 0.000 0.809 348 F N 0.654 120.455 119.950 -0.248 0.000 2.071 348 F HA -0.309 4.218 4.527 -0.000 0.000 0.291 348 F C 2.507 178.187 175.800 -0.201 0.000 1.070 348 F CA 0.741 58.586 58.000 -0.259 0.000 1.262 348 F CB -1.120 37.711 39.000 -0.282 0.000 0.983 348 F HN -0.171 nan 8.300 nan 0.000 0.493 349 I N -0.420 120.188 120.570 0.062 0.000 2.127 349 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 349 I C 2.429 178.546 176.117 0.001 0.000 1.075 349 I CA 1.454 62.760 61.300 0.009 0.000 1.334 349 I CB -0.444 37.570 38.000 0.024 0.000 1.040 349 I HN 0.149 nan 8.210 nan 0.000 0.405 350 I N 1.103 121.687 120.570 0.022 0.000 2.252 350 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 350 I C 2.277 178.405 176.117 0.019 0.000 1.102 350 I CA 1.575 62.892 61.300 0.028 0.000 1.385 350 I CB -0.246 37.793 38.000 0.065 0.000 1.064 350 I HN 0.085 nan 8.210 nan 0.000 0.414 351 I N 0.157 120.740 120.570 0.022 0.000 2.163 351 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 351 I C 2.580 178.715 176.117 0.030 0.000 1.085 351 I CA 1.461 62.797 61.300 0.061 0.000 1.347 351 I CB -1.535 36.543 38.000 0.130 0.000 1.044 351 I HN 0.351 nan 8.210 nan 0.000 0.408 352 G N 0.331 109.115 108.800 -0.026 0.000 2.587 352 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 352 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 352 G C 1.484 176.361 174.900 -0.039 0.000 1.240 352 G CA 0.804 45.865 45.100 -0.064 0.000 0.794 352 G HN 0.414 nan 8.290 nan 0.000 0.580 353 Q N -0.829 118.945 119.800 -0.044 0.000 2.142 353 Q HA -0.243 4.097 4.340 -0.000 0.000 0.213 353 Q C 2.770 178.759 176.000 -0.018 0.000 1.004 353 Q CA 1.885 57.663 55.803 -0.042 0.000 0.883 353 Q CB -0.292 28.428 28.738 -0.030 0.000 0.939 353 Q HN 0.374 nan 8.270 nan 0.000 0.413 354 M N -0.223 119.383 119.600 0.010 0.000 2.126 354 M HA -0.165 4.315 4.480 -0.000 0.000 0.259 354 M C 2.446 178.777 176.300 0.051 0.000 1.073 354 M CA 1.796 57.115 55.300 0.031 0.000 1.103 354 M CB -1.497 31.131 32.600 0.046 0.000 1.284 354 M HN 0.315 nan 8.290 nan 0.000 0.420 355 A N 0.174 123.035 122.820 0.068 0.000 1.971 355 A HA -0.227 4.093 4.320 -0.000 0.000 0.222 355 A C 2.468 180.130 177.584 0.130 0.000 1.182 355 A CA 2.669 54.768 52.037 0.102 0.000 0.649 355 A CB -1.034 18.030 19.000 0.106 0.000 0.818 355 A HN 0.585 nan 8.150 nan 0.000 0.458 356 S N -0.675 115.067 115.700 0.069 0.000 2.343 356 S HA -0.123 4.347 4.470 -0.000 0.000 0.219 356 S C 1.825 176.498 174.600 0.121 0.000 1.033 356 S CA 1.365 59.602 58.200 0.063 0.000 1.014 356 S CB -0.565 62.582 63.200 -0.088 0.000 0.915 356 S HN 0.403 nan 8.310 nan 0.000 0.435 357 L N 2.208 123.451 121.223 0.033 0.000 2.021 357 L HA -0.219 4.121 4.340 -0.000 0.000 0.215 357 L C 2.657 179.609 176.870 0.135 0.000 1.074 357 L CA 2.175 57.044 54.840 0.049 0.000 0.760 357 L CB -0.931 41.140 42.059 0.020 0.000 0.889 357 L HN 0.483 nan 8.230 nan 0.000 0.433 358 S N -2.243 113.534 115.700 0.128 0.000 2.399 358 S HA -0.271 4.199 4.470 -0.000 0.000 0.231 358 S C 1.972 176.669 174.600 0.161 0.000 1.022 358 S CA 1.148 59.417 58.200 0.115 0.000 0.983 358 S CB -1.104 62.151 63.200 0.091 0.000 0.803 358 S HN 0.547 nan 8.310 nan 0.000 0.480 359 Y N 1.855 122.238 120.300 0.138 0.000 2.060 359 Y HA -0.088 4.462 4.550 -0.000 0.000 0.276 359 Y C 1.949 177.986 175.900 0.229 0.000 1.127 359 Y CA 1.568 59.777 58.100 0.180 0.000 1.104 359 Y CB -0.875 37.747 38.460 0.270 0.000 0.983 359 Y HN 0.170 nan 8.280 nan 0.000 0.483 360 F N 0.753 120.826 119.950 0.204 0.000 2.147 360 F HA -0.267 4.260 4.527 -0.000 0.000 0.301 360 F C 2.537 178.319 175.800 -0.031 0.000 1.084 360 F CA 2.120 60.164 58.000 0.074 0.000 1.268 360 F CB -1.250 37.849 39.000 0.164 0.000 1.009 360 F HN 0.113 nan 8.300 nan 0.000 0.486 361 T N 0.133 114.789 114.554 0.170 0.000 2.857 361 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 361 T C 2.234 176.901 174.700 -0.055 0.000 1.048 361 T CA 1.133 63.266 62.100 0.055 0.000 1.139 361 T CB -0.347 68.551 68.868 0.050 0.000 0.874 361 T HN 0.176 nan 8.240 nan 0.000 0.455 362 I N 0.636 121.130 120.570 -0.126 0.000 2.286 362 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 362 I C 2.141 178.081 176.117 -0.296 0.000 1.115 362 I CA 1.185 62.302 61.300 -0.306 0.000 1.392 362 I CB -0.275 37.512 38.000 -0.355 0.000 1.065 362 I HN 0.213 nan 8.210 nan 0.000 0.418 363 L N -0.208 120.920 121.223 -0.159 0.000 2.068 363 L HA -0.129 4.211 4.340 -0.000 0.000 0.204 363 L C 2.367 179.237 176.870 -0.000 0.000 1.076 363 L CA 1.091 55.923 54.840 -0.014 0.000 0.753 363 L CB -0.279 41.639 42.059 -0.235 0.000 0.910 363 L HN 0.211 nan 8.230 nan 0.000 0.439 364 L N -1.027 120.171 121.223 -0.041 0.000 2.270 364 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 364 L C 1.893 178.773 176.870 0.016 0.000 1.104 364 L CA 1.029 55.867 54.840 -0.004 0.000 0.804 364 L CB 0.202 42.271 42.059 0.018 0.000 0.937 364 L HN 0.257 nan 8.230 nan 0.000 0.450 365 I N -2.324 118.247 120.570 0.001 0.000 4.228 365 I HA -0.064 4.106 4.170 -0.000 0.000 0.298 365 I C 1.849 177.953 176.117 -0.022 0.000 1.206 365 I CA 0.046 61.346 61.300 0.000 0.000 1.322 365 I CB 0.392 38.394 38.000 0.004 0.000 1.411 365 I HN -0.045 nan 8.210 nan 0.000 0.454 366 L N 0.241 121.412 121.223 -0.087 0.000 2.156 366 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 366 L C 2.427 179.225 176.870 -0.121 0.000 1.095 366 L CA 1.816 56.571 54.840 -0.142 0.000 0.770 366 L CB -0.473 41.438 42.059 -0.247 0.000 0.914 366 L HN 0.232 nan 8.230 nan 0.000 0.439 367 F N 0.840 120.761 119.950 -0.049 0.000 2.128 367 F HA -0.088 4.439 4.527 -0.000 0.000 0.295 367 F C 0.088 175.848 175.800 -0.066 0.000 1.100 367 F CA 0.980 58.944 58.000 -0.060 0.000 1.260 367 F CB -1.252 37.699 39.000 -0.081 0.000 1.009 367 F HN 0.109 nan 8.300 nan 0.000 0.476 368 P HA -0.098 nan 4.420 nan 0.000 0.217 368 P C 1.358 178.679 177.300 0.034 0.000 1.151 368 P CA 1.619 64.752 63.100 0.055 0.000 0.828 368 P CB -0.215 31.510 31.700 0.042 0.000 0.788 369 T N 0.675 115.248 114.554 0.031 0.000 2.701 369 T HA -0.040 4.310 4.350 -0.000 0.000 0.263 369 T C 1.952 176.664 174.700 0.019 0.000 1.040 369 T CA 0.814 62.924 62.100 0.017 0.000 1.147 369 T CB -0.533 68.338 68.868 0.005 0.000 0.865 369 T HN -0.048 nan 8.240 nan 0.000 0.426 370 I N 1.495 122.081 120.570 0.027 0.000 2.226 370 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 370 I C 2.866 179.003 176.117 0.034 0.000 1.100 370 I CA 1.446 62.766 61.300 0.033 0.000 1.374 370 I CB -1.608 36.423 38.000 0.051 0.000 1.057 370 I HN 0.322 nan 8.210 nan 0.000 0.413 371 G N 0.340 109.162 108.800 0.036 0.000 2.476 371 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 371 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 371 G C 1.679 176.567 174.900 -0.020 0.000 1.164 371 G CA 1.589 46.679 45.100 -0.017 0.000 0.768 371 G HN 0.301 nan 8.290 nan 0.000 0.560 372 T N 0.874 115.424 114.554 -0.007 0.000 2.614 372 T HA -0.091 4.259 4.350 -0.000 0.000 0.263 372 T C 2.320 177.030 174.700 0.015 0.000 1.055 372 T CA 1.133 63.235 62.100 0.002 0.000 1.162 372 T CB -0.434 68.438 68.868 0.007 0.000 0.863 372 T HN 0.109 nan 8.240 nan 0.000 0.414 373 L N 1.038 122.270 121.223 0.016 0.000 2.011 373 L HA -0.281 4.059 4.340 -0.000 0.000 0.225 373 L C 2.549 179.433 176.870 0.023 0.000 1.084 373 L CA 2.038 56.889 54.840 0.018 0.000 0.791 373 L CB -0.455 41.613 42.059 0.016 0.000 0.898 373 L HN 0.365 nan 8.230 nan 0.000 0.440 374 E N -0.837 119.377 120.200 0.024 0.000 2.086 374 E HA -0.301 4.049 4.350 -0.000 0.000 0.205 374 E C 1.955 178.584 176.600 0.048 0.000 1.027 374 E CA 1.698 58.117 56.400 0.031 0.000 0.830 374 E CB -0.181 29.534 29.700 0.026 0.000 0.751 374 E HN 0.554 nan 8.360 nan 0.000 0.456 375 N N 0.746 119.481 118.700 0.059 0.000 2.018 375 N HA -0.194 4.546 4.740 -0.000 0.000 0.196 375 N C 1.556 177.127 175.510 0.102 0.000 1.043 375 N CA 1.256 54.376 53.050 0.115 0.000 0.856 375 N CB -0.303 38.245 38.487 0.102 0.000 1.042 375 N HN 0.160 nan 8.380 nan 0.000 0.423 376 K N 0.361 120.798 120.400 0.061 0.000 2.286 376 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 376 K C 1.656 178.260 176.600 0.008 0.000 1.045 376 K CA 0.879 57.187 56.287 0.035 0.000 0.935 376 K CB -0.150 32.364 32.500 0.024 0.000 0.737 376 K HN 0.273 nan 8.250 nan 0.000 0.460 377 M N 0.153 119.759 119.600 0.010 0.000 2.561 377 M HA 0.025 4.505 4.480 -0.000 0.000 0.238 377 M C 1.231 177.513 176.300 -0.030 0.000 1.131 377 M CA 0.663 55.958 55.300 -0.007 0.000 1.046 377 M CB 0.357 32.959 32.600 0.003 0.000 1.532 377 M HN 0.079 nan 8.290 nan 0.000 0.497 378 L N -0.965 120.234 121.223 -0.041 0.000 2.638 378 L HA 0.210 4.550 4.340 -0.000 0.000 0.232 378 L C 0.319 177.022 176.870 -0.278 0.000 1.099 378 L CA -0.058 54.709 54.840 -0.121 0.000 0.883 378 L CB 0.216 42.254 42.059 -0.036 0.000 1.136 378 L HN 0.377 nan 8.230 nan 0.000 0.492 379 N N -0.878 117.711 118.700 -0.184 0.000 2.924 379 N HA -0.212 4.528 4.740 -0.000 0.000 0.246 379 N C -0.685 174.693 175.510 -0.219 0.000 1.120 379 N CA 0.340 53.281 53.050 -0.182 0.000 0.691 379 N CB -1.487 36.884 38.487 -0.194 0.000 1.036 379 N HN 0.308 nan 8.380 nan 0.000 0.557 380 Y N 0.000 120.299 120.300 -0.002 0.000 2.660 380 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 380 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 380 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 380 Y HN 0.000 nan 8.280 nan 0.000 0.758