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 3h1j_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 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.003 19.000 0.004 0.000 0.831 3 P HA -0.031 nan 4.420 nan 0.000 0.208 3 P C 0.238 177.545 177.300 0.011 0.000 1.200 3 P CA 1.194 64.299 63.100 0.009 0.000 0.924 3 P CB -0.407 31.297 31.700 0.008 0.000 0.774 4 N N 0.155 118.862 118.700 0.013 0.000 2.503 4 N HA 0.059 4.799 4.740 -0.000 0.000 0.267 4 N C 0.693 176.216 175.510 0.022 0.000 1.214 4 N CA -0.360 52.699 53.050 0.015 0.000 0.959 4 N CB 0.239 38.733 38.487 0.012 0.000 1.142 4 N HN -0.049 nan 8.380 nan 0.000 0.455 5 I N -0.352 120.235 120.570 0.027 0.000 3.735 5 I HA 0.070 4.240 4.170 -0.000 0.000 0.310 5 I C 1.871 178.016 176.117 0.046 0.000 1.270 5 I CA 0.499 61.829 61.300 0.050 0.000 1.207 5 I CB -1.195 36.841 38.000 0.060 0.000 1.013 5 I HN 0.743 nan 8.210 nan 0.000 0.452 6 R N 1.641 122.152 120.500 0.019 0.000 2.140 6 R HA 0.002 4.342 4.340 -0.000 0.000 0.213 6 R C 1.499 177.803 176.300 0.007 0.000 1.059 6 R CA 0.738 56.837 56.100 -0.002 0.000 1.000 6 R CB 0.396 30.692 30.300 -0.008 0.000 0.910 6 R HN 0.226 nan 8.270 nan 0.000 0.455 7 K N -0.549 119.862 120.400 0.018 0.000 2.354 7 K HA 0.081 4.401 4.320 -0.000 0.000 0.194 7 K C 1.715 178.332 176.600 0.028 0.000 1.038 7 K CA 0.677 56.974 56.287 0.017 0.000 1.052 7 K CB 0.817 33.324 32.500 0.012 0.000 0.861 7 K HN 0.116 nan 8.250 nan 0.000 0.535 8 S N -0.232 115.495 115.700 0.044 0.000 2.452 8 S HA -0.019 4.451 4.470 -0.000 0.000 0.225 8 S C 0.926 175.569 174.600 0.072 0.000 1.057 8 S CA -0.167 58.059 58.200 0.044 0.000 0.949 8 S CB -0.491 62.727 63.200 0.030 0.000 0.836 8 S HN 0.253 nan 8.310 nan 0.000 0.518 9 H N 4.888 123.951 119.070 -0.012 0.000 3.192 9 H HA 0.119 4.675 4.556 0.000 0.000 0.295 9 H C -1.966 173.354 175.328 -0.014 0.000 0.943 9 H CA -0.962 55.079 56.048 -0.012 0.000 1.416 9 H CB 0.698 30.451 29.762 -0.013 0.000 1.434 9 H HN 0.075 nan 8.280 nan 0.000 0.565 10 P HA -0.183 nan 4.420 nan 0.000 0.217 10 P C 1.439 178.860 177.300 0.201 0.000 1.148 10 P CA 1.335 64.494 63.100 0.098 0.000 0.834 10 P CB 0.312 31.999 31.700 -0.021 0.000 0.783 11 L N -2.412 119.092 121.223 0.467 0.000 2.262 11 L HA 0.036 4.376 4.340 -0.000 0.000 0.197 11 L C 2.394 179.253 176.870 -0.019 0.000 1.073 11 L CA 0.620 55.557 54.840 0.162 0.000 0.800 11 L CB -0.934 41.210 42.059 0.141 0.000 0.987 11 L HN -0.102 nan 8.230 nan 0.000 0.470 12 L N 0.621 121.716 121.223 -0.213 0.000 2.079 12 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 12 L C 2.610 179.441 176.870 -0.064 0.000 1.081 12 L CA 1.408 56.129 54.840 -0.198 0.000 0.752 12 L CB -0.679 41.214 42.059 -0.277 0.000 0.896 12 L HN 0.348 nan 8.230 nan 0.000 0.433 13 K N 0.394 120.801 120.400 0.011 0.000 2.228 13 K HA -0.231 4.089 4.320 -0.000 0.000 0.205 13 K C 1.986 178.578 176.600 -0.014 0.000 1.045 13 K CA 1.550 57.845 56.287 0.013 0.000 0.931 13 K CB -0.000 32.524 32.500 0.041 0.000 0.727 13 K HN 0.324 nan 8.250 nan 0.000 0.458 14 M N -0.403 119.186 119.600 -0.018 0.000 2.299 14 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 14 M C 1.904 178.169 176.300 -0.058 0.000 1.095 14 M CA 0.733 56.014 55.300 -0.031 0.000 1.165 14 M CB -0.062 32.529 32.600 -0.015 0.000 1.349 14 M HN 0.043 nan 8.290 nan 0.000 0.446 15 I N 1.239 121.767 120.570 -0.070 0.000 2.286 15 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 15 I C 2.128 178.187 176.117 -0.097 0.000 1.115 15 I CA 1.497 62.743 61.300 -0.090 0.000 1.392 15 I CB -0.887 37.054 38.000 -0.097 0.000 1.065 15 I HN 0.365 nan 8.210 nan 0.000 0.418 16 N N 0.455 119.109 118.700 -0.077 0.000 2.216 16 N HA -0.184 4.556 4.740 -0.000 0.000 0.183 16 N C 1.623 177.094 175.510 -0.064 0.000 1.017 16 N CA 1.208 54.223 53.050 -0.059 0.000 0.861 16 N CB -0.191 38.273 38.487 -0.039 0.000 0.986 16 N HN 0.167 nan 8.380 nan 0.000 0.428 17 N N -1.178 117.476 118.700 -0.076 0.000 2.512 17 N HA -0.007 4.733 4.740 -0.000 0.000 0.183 17 N C 0.470 175.866 175.510 -0.189 0.000 1.073 17 N CA 1.042 54.033 53.050 -0.099 0.000 0.911 17 N CB 0.121 38.563 38.487 -0.076 0.000 0.964 17 N HN 0.429 nan 8.380 nan 0.000 0.447 18 S N -2.321 113.256 115.700 -0.205 0.000 2.728 18 S HA 0.294 4.764 4.470 -0.000 0.000 0.257 18 S C 0.683 175.064 174.600 -0.365 0.000 1.060 18 S CA -0.410 57.597 58.200 -0.323 0.000 1.126 18 S CB 0.519 63.619 63.200 -0.167 0.000 1.099 18 S HN 0.091 nan 8.310 nan 0.000 0.617 19 L N 0.661 121.693 121.223 -0.319 0.000 3.429 19 L HA 0.558 4.898 4.340 -0.000 0.000 0.311 19 L C 0.338 177.133 176.870 -0.126 0.000 1.274 19 L CA 0.210 54.744 54.840 -0.510 0.000 1.037 19 L CB 0.518 42.349 42.059 -0.380 0.000 1.433 19 L HN 0.260 nan 8.230 nan 0.000 0.614 20 I N -1.530 119.045 120.570 0.009 0.000 4.147 20 I HA 0.097 4.267 4.170 -0.000 0.000 0.278 20 I C 0.517 176.740 176.117 0.177 0.000 1.133 20 I CA 0.148 61.543 61.300 0.158 0.000 1.317 20 I CB 0.741 38.769 38.000 0.046 0.000 1.688 20 I HN -0.042 nan 8.210 nan 0.000 0.432 21 D N 1.609 122.059 120.400 0.083 0.000 2.363 21 D HA 0.176 4.816 4.640 -0.000 0.000 0.214 21 D C 0.382 176.723 176.300 0.068 0.000 1.093 21 D CA 0.001 54.047 54.000 0.076 0.000 0.837 21 D CB 0.455 41.276 40.800 0.034 0.000 0.948 21 D HN -0.027 nan 8.370 nan 0.000 0.507 22 L N 2.308 123.568 121.223 0.063 0.000 2.534 22 L HA 0.202 4.542 4.340 -0.000 0.000 0.271 22 L C -2.483 174.466 176.870 0.131 0.000 1.178 22 L CA -1.284 53.572 54.840 0.026 0.000 0.907 22 L CB 0.210 42.235 42.059 -0.056 0.000 1.164 22 L HN -0.239 nan 8.230 nan 0.000 0.482 23 P HA 0.373 nan 4.420 nan 0.000 0.276 23 P C -1.364 176.012 177.300 0.126 0.000 1.235 23 P CA -0.145 63.020 63.100 0.109 0.000 0.772 23 P CB 1.158 32.896 31.700 0.064 0.000 0.871 24 A N 4.928 127.846 122.820 0.163 0.000 2.475 24 A HA 0.732 5.052 4.320 -0.000 0.000 0.301 24 A C -2.825 174.805 177.584 0.076 0.000 1.059 24 A CA -2.192 49.907 52.037 0.103 0.000 0.710 24 A CB 0.814 19.872 19.000 0.096 0.000 1.288 24 A HN 0.276 nan 8.150 nan 0.000 0.408 25 P HA 0.027 nan 4.420 nan 0.000 0.267 25 P C 0.979 178.279 177.300 0.001 0.000 1.200 25 P CA 0.532 63.591 63.100 -0.068 0.000 0.772 25 P CB 0.757 32.338 31.700 -0.198 0.000 0.855 26 S N 1.207 116.898 115.700 -0.015 0.000 2.522 26 S HA -0.092 4.378 4.470 -0.000 0.000 0.227 26 S C 1.073 175.641 174.600 -0.053 0.000 0.986 26 S CA 0.643 58.823 58.200 -0.033 0.000 0.929 26 S CB -0.778 62.366 63.200 -0.093 0.000 0.769 26 S HN 0.563 nan 8.310 nan 0.000 0.529 27 N N 1.943 120.585 118.700 -0.097 0.000 2.187 27 N HA 0.113 4.853 4.740 -0.000 0.000 0.212 27 N C 0.439 175.807 175.510 -0.237 0.000 1.152 27 N CA -0.407 52.565 53.050 -0.131 0.000 0.872 27 N CB -0.479 37.935 38.487 -0.121 0.000 1.025 27 N HN 0.683 nan 8.380 nan 0.000 0.514 28 I N 0.661 121.009 120.570 -0.369 0.000 2.710 28 I HA 0.111 4.281 4.170 -0.000 0.000 0.286 28 I C 0.669 176.657 176.117 -0.216 0.000 1.181 28 I CA -0.615 60.251 61.300 -0.725 0.000 1.430 28 I CB 0.459 37.769 38.000 -1.149 0.000 1.367 28 I HN 0.009 nan 8.210 nan 0.000 0.577 29 S N 4.498 120.168 115.700 -0.049 0.000 2.623 29 S HA 0.596 5.066 4.470 -0.000 0.000 0.278 29 S C 1.331 176.078 174.600 0.245 0.000 1.148 29 S CA -0.285 58.021 58.200 0.177 0.000 1.028 29 S CB 1.140 64.517 63.200 0.296 0.000 1.145 29 S HN 0.855 nan 8.310 nan 0.000 0.523 30 A N -0.478 122.388 122.820 0.078 0.000 1.972 30 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 30 A C 1.578 179.118 177.584 -0.074 0.000 1.169 30 A CA 1.034 53.009 52.037 -0.105 0.000 0.635 30 A CB -1.306 17.513 19.000 -0.302 0.000 0.810 30 A HN 0.868 nan 8.150 nan 0.000 0.446 31 W N -1.718 119.800 121.300 0.363 0.000 2.874 31 W HA -0.032 4.628 4.660 -0.000 0.000 0.242 31 W C 1.356 178.013 176.519 0.231 0.000 1.285 31 W CA -0.395 57.184 57.345 0.390 0.000 1.379 31 W CB -0.134 29.509 29.460 0.305 0.000 1.137 31 W HN 0.475 nan 8.180 nan 0.000 0.683 32 W N -0.650 120.773 121.300 0.205 0.000 3.008 32 W HA 0.081 4.741 4.660 -0.000 0.000 0.355 32 W C 0.688 177.252 176.519 0.074 0.000 1.095 32 W CA -0.100 57.332 57.345 0.145 0.000 1.738 32 W CB -0.223 29.250 29.460 0.021 0.000 1.091 32 W HN -0.098 nan 8.180 nan 0.000 0.574 33 N N 0.075 118.806 118.700 0.053 0.000 2.446 33 N HA -0.053 4.687 4.740 -0.000 0.000 0.179 33 N C 1.160 176.530 175.510 -0.234 0.000 1.054 33 N CA 0.884 53.846 53.050 -0.146 0.000 0.905 33 N CB -0.573 37.706 38.487 -0.347 0.000 0.973 33 N HN -0.070 nan 8.380 nan 0.000 0.448 34 F N 0.439 120.491 119.950 0.171 0.000 2.293 34 F HA 0.121 4.648 4.527 -0.000 0.000 0.300 34 F C 2.427 178.247 175.800 0.033 0.000 1.086 34 F CA 0.638 58.715 58.000 0.130 0.000 1.375 34 F CB -0.939 38.196 39.000 0.225 0.000 1.045 34 F HN 0.050 nan 8.300 nan 0.000 0.516 35 G N 0.099 109.054 108.800 0.257 0.000 2.491 35 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.218 35 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.218 35 G C 1.822 176.736 174.900 0.023 0.000 1.180 35 G CA 1.475 46.642 45.100 0.111 0.000 0.774 35 G HN 0.450 nan 8.290 nan 0.000 0.562 36 S N 0.459 116.200 115.700 0.067 0.000 2.387 36 S HA 0.100 4.570 4.470 -0.000 0.000 0.226 36 S C 2.355 176.930 174.600 -0.042 0.000 1.026 36 S CA 0.865 59.084 58.200 0.031 0.000 0.972 36 S CB -0.341 62.914 63.200 0.092 0.000 0.814 36 S HN 0.287 nan 8.310 nan 0.000 0.477 37 L N 0.853 122.048 121.223 -0.046 0.000 2.046 37 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 37 L C 2.683 179.444 176.870 -0.182 0.000 1.077 37 L CA 1.193 55.986 54.840 -0.078 0.000 0.747 37 L CB -0.718 41.339 42.059 -0.003 0.000 0.896 37 L HN 0.297 nan 8.230 nan 0.000 0.432 38 L N -0.363 120.748 121.223 -0.187 0.000 2.012 38 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 38 L C 2.905 179.525 176.870 -0.416 0.000 1.073 38 L CA 1.390 56.007 54.840 -0.372 0.000 0.748 38 L CB -0.656 41.212 42.059 -0.317 0.000 0.891 38 L HN 0.283 nan 8.230 nan 0.000 0.431 39 A N -0.418 122.263 122.820 -0.231 0.000 1.865 39 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 39 A C 2.265 179.722 177.584 -0.212 0.000 1.191 39 A CA 2.084 54.016 52.037 -0.175 0.000 0.623 39 A CB -0.997 17.952 19.000 -0.084 0.000 0.826 39 A HN 0.220 nan 8.150 nan 0.000 0.444 40 V N -0.777 119.023 119.914 -0.190 0.000 2.392 40 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 40 V C 2.666 178.601 176.094 -0.265 0.000 1.059 40 V CA 1.990 64.184 62.300 -0.177 0.000 1.051 40 V CB -1.268 30.479 31.823 -0.128 0.000 0.658 40 V HN 0.728 nan 8.190 nan 0.000 0.455 41 C N -0.689 118.342 119.300 -0.449 0.000 2.413 41 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 41 C C 2.653 177.326 174.990 -0.528 0.000 1.228 41 C CA 1.245 59.878 59.018 -0.641 0.000 1.731 41 C CB -1.065 25.920 27.740 -1.257 0.000 2.042 41 C HN 0.597 nan 8.230 nan 0.000 0.468 42 L N 0.540 121.423 121.223 -0.567 0.000 2.013 42 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 42 L C 2.394 179.192 176.870 -0.121 0.000 1.073 42 L CA 2.200 56.962 54.840 -0.130 0.000 0.753 42 L CB -0.712 41.309 42.059 -0.063 0.000 0.890 42 L HN 0.210 nan 8.230 nan 0.000 0.432 43 M N -1.354 118.159 119.600 -0.145 0.000 2.086 43 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 43 M C 2.246 178.497 176.300 -0.081 0.000 1.067 43 M CA 2.155 57.391 55.300 -0.106 0.000 1.116 43 M CB -1.985 30.563 32.600 -0.087 0.000 1.348 43 M HN 0.251 nan 8.290 nan 0.000 0.407 44 T N 0.675 115.179 114.554 -0.083 0.000 2.684 44 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 44 T C 1.963 176.679 174.700 0.026 0.000 1.036 44 T CA 1.189 63.272 62.100 -0.029 0.000 1.148 44 T CB -0.136 68.710 68.868 -0.036 0.000 0.863 44 T HN 0.307 nan 8.240 nan 0.000 0.436 45 Q N 0.575 120.387 119.800 0.018 0.000 2.002 45 Q HA -0.022 4.318 4.340 -0.000 0.000 0.204 45 Q C 2.524 178.592 176.000 0.112 0.000 0.988 45 Q CA 1.347 57.215 55.803 0.107 0.000 0.843 45 Q CB -0.754 28.038 28.738 0.090 0.000 0.908 45 Q HN 0.541 nan 8.270 nan 0.000 0.420 46 I N 0.604 121.142 120.570 -0.054 0.000 2.145 46 I HA -0.319 3.851 4.170 -0.000 0.000 0.244 46 I C 2.325 178.379 176.117 -0.105 0.000 1.075 46 I CA 0.969 62.157 61.300 -0.187 0.000 1.332 46 I CB -0.425 37.385 38.000 -0.317 0.000 1.033 46 I HN 0.199 nan 8.210 nan 0.000 0.410 47 L N 0.935 122.130 121.223 -0.047 0.000 1.994 47 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 47 L C 2.755 179.620 176.870 -0.008 0.000 1.071 47 L CA 2.751 57.579 54.840 -0.020 0.000 0.745 47 L CB -1.473 40.579 42.059 -0.012 0.000 0.892 47 L HN 0.453 nan 8.230 nan 0.000 0.431 48 T N -3.367 111.209 114.554 0.036 0.000 2.867 48 T HA -0.042 4.308 4.350 -0.000 0.000 0.268 48 T C 1.980 176.621 174.700 -0.099 0.000 1.057 48 T CA 0.864 62.985 62.100 0.035 0.000 1.136 48 T CB -1.425 67.539 68.868 0.160 0.000 0.874 48 T HN 0.399 nan 8.240 nan 0.000 0.466 49 G N 1.938 110.641 108.800 -0.162 0.000 2.459 49 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.217 49 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.217 49 G C 1.511 176.267 174.900 -0.240 0.000 1.183 49 G CA 0.850 45.703 45.100 -0.412 0.000 0.776 49 G HN 0.509 nan 8.290 nan 0.000 0.552 50 L N -0.036 121.082 121.223 -0.176 0.000 2.013 50 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 50 L C 2.986 179.849 176.870 -0.011 0.000 1.073 50 L CA 0.839 55.616 54.840 -0.105 0.000 0.753 50 L CB -0.477 41.564 42.059 -0.030 0.000 0.890 50 L HN 0.193 nan 8.230 nan 0.000 0.432 51 L N -0.703 120.519 121.223 -0.003 0.000 2.043 51 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 51 L C 2.516 179.457 176.870 0.118 0.000 1.075 51 L CA 1.442 56.317 54.840 0.059 0.000 0.752 51 L CB -0.405 41.678 42.059 0.040 0.000 0.891 51 L HN 0.307 nan 8.230 nan 0.000 0.432 52 L N -0.938 120.303 121.223 0.030 0.000 2.044 52 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 52 L C 2.827 179.783 176.870 0.144 0.000 1.075 52 L CA 1.007 55.892 54.840 0.075 0.000 0.747 52 L CB -0.765 41.245 42.059 -0.082 0.000 0.903 52 L HN 0.228 nan 8.230 nan 0.000 0.435 53 A N 0.057 122.944 122.820 0.113 0.000 2.084 53 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 53 A C 2.256 179.984 177.584 0.239 0.000 1.161 53 A CA 1.659 53.866 52.037 0.284 0.000 0.653 53 A CB -0.533 18.695 19.000 0.381 0.000 0.802 53 A HN 0.420 nan 8.150 nan 0.000 0.457 54 M N -1.691 117.973 119.600 0.107 0.000 2.374 54 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 54 M C 0.957 177.080 176.300 -0.294 0.000 1.067 54 M CA 1.318 56.558 55.300 -0.101 0.000 1.103 54 M CB -0.391 32.058 32.600 -0.251 0.000 1.402 54 M HN 0.587 nan 8.290 nan 0.000 0.444 55 H N -2.973 116.172 119.070 0.125 0.000 2.784 55 H HA 0.191 4.747 4.556 -0.000 0.000 0.273 55 H C -0.493 174.898 175.328 0.106 0.000 1.112 55 H CA -0.397 55.723 56.048 0.119 0.000 1.162 55 H CB 0.245 30.106 29.762 0.166 0.000 1.586 55 H HN 0.176 nan 8.280 nan 0.000 0.548 56 Y N 1.153 121.457 120.300 0.007 0.000 2.326 56 Y HA 0.434 4.984 4.550 -0.000 0.000 0.324 56 Y C -0.163 175.603 175.900 -0.223 0.000 1.291 56 Y CA -0.459 57.564 58.100 -0.129 0.000 1.348 56 Y CB 1.266 39.576 38.460 -0.250 0.000 1.294 56 Y HN -0.112 nan 8.280 nan 0.000 0.525 57 T N 4.228 118.090 114.554 -1.153 0.000 3.078 57 T HA 0.467 4.817 4.350 -0.000 0.000 0.328 57 T C -0.883 173.155 174.700 -1.103 0.000 0.987 57 T CA -0.451 61.144 62.100 -0.842 0.000 1.049 57 T CB 0.407 68.987 68.868 -0.479 0.000 1.011 57 T HN 0.794 nan 8.240 nan 0.000 0.463 58 A N 3.423 125.752 122.820 -0.818 0.000 2.899 58 A HA 0.488 4.808 4.320 -0.000 0.000 0.287 58 A C 0.101 177.469 177.584 -0.359 0.000 1.715 58 A CA 0.061 51.809 52.037 -0.481 0.000 1.393 58 A CB -0.633 18.305 19.000 -0.104 0.000 1.070 58 A HN 0.791 nan 8.150 nan 0.000 0.587 59 D N 0.550 120.688 120.400 -0.437 0.000 2.871 59 D HA 0.263 4.903 4.640 -0.000 0.000 0.209 59 D C 1.299 177.345 176.300 -0.423 0.000 1.292 59 D CA 0.308 54.093 54.000 -0.358 0.000 0.869 59 D CB 1.053 41.697 40.800 -0.261 0.000 1.663 59 D HN 0.264 nan 8.370 nan 0.000 0.557 60 T N 0.246 114.503 114.554 -0.494 0.000 2.649 60 T HA -0.299 4.051 4.350 -0.000 0.000 0.268 60 T C 1.866 176.451 174.700 -0.192 0.000 1.036 60 T CA 1.897 63.684 62.100 -0.520 0.000 1.157 60 T CB -0.608 68.118 68.868 -0.237 0.000 0.861 60 T HN 0.384 nan 8.240 nan 0.000 0.445 61 S N 0.690 116.310 115.700 -0.134 0.000 2.555 61 S HA 0.212 4.682 4.470 -0.000 0.000 0.230 61 S C 1.692 176.254 174.600 -0.062 0.000 0.978 61 S CA 0.412 58.573 58.200 -0.065 0.000 0.934 61 S CB -0.478 62.684 63.200 -0.064 0.000 0.766 61 S HN 0.611 nan 8.310 nan 0.000 0.533 62 L N -0.745 120.405 121.223 -0.122 0.000 2.902 62 L HA 0.440 4.780 4.340 -0.000 0.000 0.254 62 L C 2.612 179.397 176.870 -0.142 0.000 1.115 62 L CA 0.500 55.269 54.840 -0.119 0.000 0.947 62 L CB -0.481 41.472 42.059 -0.176 0.000 1.369 62 L HN 0.288 nan 8.230 nan 0.000 0.538 63 A N 1.136 123.825 122.820 -0.218 0.000 1.852 63 A HA -0.326 3.994 4.320 -0.000 0.000 0.217 63 A C 2.054 179.683 177.584 0.074 0.000 1.215 63 A CA 2.269 54.179 52.037 -0.212 0.000 0.641 63 A CB -1.082 17.820 19.000 -0.165 0.000 0.838 63 A HN 0.361 nan 8.150 nan 0.000 0.450 64 F N 1.873 121.870 119.950 0.078 0.000 2.063 64 F HA -0.296 4.231 4.527 -0.000 0.000 0.298 64 F C 2.831 178.678 175.800 0.078 0.000 1.109 64 F CA 2.688 60.757 58.000 0.116 0.000 1.212 64 F CB -0.274 38.806 39.000 0.134 0.000 0.973 64 F HN 0.328 nan 8.300 nan 0.000 0.480 65 S N -0.627 115.242 115.700 0.282 0.000 2.423 65 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 65 S C 2.133 176.778 174.600 0.075 0.000 1.014 65 S CA 0.878 59.183 58.200 0.176 0.000 0.965 65 S CB -1.104 62.195 63.200 0.165 0.000 0.785 65 S HN 0.567 nan 8.310 nan 0.000 0.495 66 S N 1.997 117.708 115.700 0.018 0.000 2.383 66 S HA -0.042 4.428 4.470 -0.000 0.000 0.227 66 S C 1.846 176.511 174.600 0.110 0.000 1.026 66 S CA 0.957 59.165 58.200 0.013 0.000 0.981 66 S CB -1.000 62.122 63.200 -0.131 0.000 0.818 66 S HN 0.377 nan 8.310 nan 0.000 0.472 67 V N 2.733 122.688 119.914 0.068 0.000 2.358 67 V HA -0.072 4.048 4.120 -0.000 0.000 0.246 67 V C 3.186 179.277 176.094 -0.005 0.000 1.047 67 V CA 1.522 63.851 62.300 0.049 0.000 1.035 67 V CB -1.676 30.126 31.823 -0.036 0.000 0.658 67 V HN 0.658 nan 8.190 nan 0.000 0.452 68 A N 0.123 122.904 122.820 -0.064 0.000 1.865 68 A HA -0.324 3.996 4.320 -0.000 0.000 0.217 68 A C 2.303 179.920 177.584 0.055 0.000 1.191 68 A CA 2.186 54.209 52.037 -0.024 0.000 0.623 68 A CB -1.037 17.965 19.000 0.004 0.000 0.826 68 A HN 0.731 nan 8.150 nan 0.000 0.444 69 H N -0.050 119.022 119.070 0.003 0.000 2.352 69 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 69 H C 1.931 177.255 175.328 -0.007 0.000 1.097 69 H CA 2.169 58.223 56.048 0.010 0.000 1.311 69 H CB -0.569 29.203 29.762 0.016 0.000 1.377 69 H HN 0.392 nan 8.280 nan 0.000 0.504 70 T N 0.484 115.070 114.554 0.053 0.000 2.665 70 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 70 T C 2.472 177.095 174.700 -0.128 0.000 1.035 70 T CA 1.715 63.773 62.100 -0.071 0.000 1.151 70 T CB -0.671 68.225 68.868 0.046 0.000 0.862 70 T HN 0.506 nan 8.240 nan 0.000 0.438 71 C N 0.909 120.196 119.300 -0.023 0.000 2.466 71 C HA 0.062 4.522 4.460 -0.000 0.000 0.278 71 C C 2.818 177.836 174.990 0.048 0.000 1.288 71 C CA 0.356 59.413 59.018 0.065 0.000 1.722 71 C CB -0.937 26.869 27.740 0.109 0.000 2.017 71 C HN 0.530 nan 8.230 nan 0.000 0.488 72 R N 0.644 121.124 120.500 -0.033 0.000 2.173 72 R HA 0.063 4.403 4.340 -0.000 0.000 0.208 72 R C 1.570 177.796 176.300 -0.124 0.000 1.035 72 R CA 0.800 56.868 56.100 -0.052 0.000 1.004 72 R CB -0.064 30.222 30.300 -0.023 0.000 0.917 72 R HN 0.586 nan 8.270 nan 0.000 0.462 73 N N -0.337 118.194 118.700 -0.283 0.000 2.516 73 N HA 0.048 4.788 4.740 -0.000 0.000 0.197 73 N C -0.028 175.294 175.510 -0.314 0.000 1.064 73 N CA 0.255 53.109 53.050 -0.327 0.000 0.866 73 N CB 0.670 38.867 38.487 -0.482 0.000 1.255 73 N HN -0.132 nan 8.380 nan 0.000 0.447 74 V N 4.272 123.933 119.914 -0.422 0.000 2.479 74 V HA 0.004 4.124 4.120 -0.000 0.000 0.281 74 V C 0.681 176.652 176.094 -0.205 0.000 1.031 74 V CA -0.236 61.863 62.300 -0.335 0.000 1.038 74 V CB 0.436 31.918 31.823 -0.569 0.000 0.981 74 V HN 0.184 nan 8.190 nan 0.000 0.478 75 Q N 4.656 124.372 119.800 -0.141 0.000 2.320 75 Q HA -0.084 4.256 4.340 -0.000 0.000 0.311 75 Q C 0.317 176.233 176.000 -0.141 0.000 1.083 75 Q CA 0.599 56.305 55.803 -0.162 0.000 1.001 75 Q CB -0.207 28.508 28.738 -0.038 0.000 1.074 75 Q HN 0.855 nan 8.270 nan 0.000 0.379 76 Y N -0.008 120.253 120.300 -0.067 0.000 4.753 76 Y HA -0.341 4.209 4.550 -0.000 0.000 0.232 76 Y C 1.579 177.199 175.900 -0.466 0.000 1.029 76 Y CA 0.460 58.337 58.100 -0.372 0.000 1.996 76 Y CB -1.776 36.501 38.460 -0.306 0.000 1.602 76 Y HN 0.849 nan 8.280 nan 0.000 0.621 77 G N 0.797 109.487 108.800 -0.183 0.000 2.440 77 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 77 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 77 G C 1.345 176.180 174.900 -0.108 0.000 1.154 77 G CA 1.121 46.131 45.100 -0.150 0.000 0.767 77 G HN 0.784 nan 8.290 nan 0.000 0.552 78 W N 0.849 122.130 121.300 -0.033 0.000 2.335 78 W HA -0.073 4.587 4.660 0.000 0.000 0.311 78 W C 1.844 178.384 176.519 0.035 0.000 1.213 78 W CA 0.922 58.266 57.345 -0.001 0.000 1.274 78 W CB -1.377 28.075 29.460 -0.015 0.000 1.148 78 W HN 0.203 nan 8.180 nan 0.000 0.498 79 L N 1.921 122.423 121.223 -1.202 0.000 1.989 79 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 79 L C 2.593 179.229 176.870 -0.390 0.000 1.071 79 L CA 2.022 56.215 54.840 -1.078 0.000 0.749 79 L CB -1.154 40.080 42.059 -1.375 0.000 0.890 79 L HN -0.035 nan 8.230 nan 0.000 0.431 80 I N -0.726 119.667 120.570 -0.296 0.000 2.163 80 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 80 I C 2.703 178.824 176.117 0.006 0.000 1.085 80 I CA 1.190 62.424 61.300 -0.110 0.000 1.347 80 I CB -0.534 37.418 38.000 -0.081 0.000 1.044 80 I HN 0.335 nan 8.210 nan 0.000 0.408 81 R N 1.536 122.047 120.500 0.018 0.000 2.081 81 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 81 R C 1.771 178.168 176.300 0.160 0.000 1.131 81 R CA 1.772 57.935 56.100 0.104 0.000 0.960 81 R CB -0.826 29.531 30.300 0.094 0.000 0.856 81 R HN 0.526 nan 8.270 nan 0.000 0.436 82 N N 0.170 118.945 118.700 0.125 0.000 2.058 82 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 82 N C 2.012 177.613 175.510 0.151 0.000 1.037 82 N CA 1.345 54.486 53.050 0.152 0.000 0.848 82 N CB -0.165 38.408 38.487 0.143 0.000 1.021 82 N HN 0.126 nan 8.380 nan 0.000 0.422 83 L N 0.035 121.305 121.223 0.078 0.000 2.079 83 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 83 L C 2.395 179.456 176.870 0.318 0.000 1.081 83 L CA 1.154 56.082 54.840 0.147 0.000 0.752 83 L CB -0.480 41.611 42.059 0.053 0.000 0.896 83 L HN 0.284 nan 8.230 nan 0.000 0.433 84 H N -0.262 118.905 119.070 0.161 0.000 2.363 84 H HA -0.042 4.514 4.556 -0.000 0.000 0.301 84 H C 2.154 177.608 175.328 0.210 0.000 1.074 84 H CA 1.328 57.476 56.048 0.167 0.000 1.354 84 H CB 0.107 29.938 29.762 0.114 0.000 1.397 84 H HN 0.261 nan 8.280 nan 0.000 0.516 85 A N 0.294 123.263 122.820 0.248 0.000 1.877 85 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 85 A C 2.146 179.892 177.584 0.270 0.000 1.186 85 A CA 1.942 54.111 52.037 0.221 0.000 0.620 85 A CB -0.560 18.582 19.000 0.237 0.000 0.822 85 A HN 0.596 nan 8.150 nan 0.000 0.443 86 N N -0.288 118.638 118.700 0.376 0.000 2.354 86 N HA 0.037 4.777 4.740 -0.000 0.000 0.179 86 N C 1.738 177.621 175.510 0.622 0.000 1.021 86 N CA 0.916 54.310 53.050 0.573 0.000 0.887 86 N CB -0.266 38.607 38.487 0.644 0.000 0.974 86 N HN 0.459 nan 8.380 nan 0.000 0.437 87 G N 0.660 109.727 108.800 0.445 0.000 2.418 87 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 87 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 87 G C 1.611 176.581 174.900 0.116 0.000 1.158 87 G CA 0.894 46.027 45.100 0.056 0.000 0.771 87 G HN 0.375 nan 8.290 nan 0.000 0.545 88 A N 0.759 123.648 122.820 0.116 0.000 1.917 88 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 88 A C 2.721 180.423 177.584 0.196 0.000 1.182 88 A CA 2.507 54.599 52.037 0.093 0.000 0.633 88 A CB -0.734 18.273 19.000 0.012 0.000 0.819 88 A HN 0.339 nan 8.150 nan 0.000 0.448 89 S N -1.105 114.785 115.700 0.317 0.000 2.345 89 S HA -0.069 4.401 4.470 -0.000 0.000 0.220 89 S C 1.541 176.373 174.600 0.388 0.000 1.031 89 S CA 1.374 59.856 58.200 0.470 0.000 0.996 89 S CB -0.524 63.093 63.200 0.695 0.000 0.882 89 S HN 0.527 nan 8.310 nan 0.000 0.445 90 F N 0.588 120.652 119.950 0.190 0.000 2.408 90 F HA 0.000 4.527 4.527 -0.000 0.000 0.300 90 F C 1.777 177.591 175.800 0.022 0.000 1.090 90 F CA 0.312 58.339 58.000 0.046 0.000 1.427 90 F CB -0.431 38.384 39.000 -0.309 0.000 1.070 90 F HN 0.163 nan 8.300 nan 0.000 0.549 91 F N -0.660 119.285 119.950 -0.009 0.000 2.128 91 F HA -0.122 4.405 4.527 -0.000 0.000 0.295 91 F C 2.060 177.670 175.800 -0.316 0.000 1.100 91 F CA 1.257 59.139 58.000 -0.197 0.000 1.260 91 F CB -0.899 37.919 39.000 -0.305 0.000 1.009 91 F HN -0.121 nan 8.300 nan 0.000 0.476 92 F N 0.074 119.947 119.950 -0.128 0.000 2.146 92 F HA -0.145 4.382 4.527 0.000 0.000 0.298 92 F C 2.366 178.030 175.800 -0.226 0.000 1.096 92 F CA 1.242 58.955 58.000 -0.479 0.000 1.275 92 F CB -0.802 37.740 39.000 -0.764 0.000 1.008 92 F HN -0.111 nan 8.300 nan 0.000 0.480 93 I N -0.836 119.929 120.570 0.325 0.000 2.069 93 I HA -0.410 3.760 4.170 -0.000 0.000 0.237 93 I C 2.508 178.706 176.117 0.136 0.000 1.053 93 I CA 1.459 62.946 61.300 0.313 0.000 1.311 93 I CB -0.824 37.201 38.000 0.042 0.000 1.030 93 I HN 0.203 nan 8.210 nan 0.000 0.398 94 C N 0.507 119.856 119.300 0.081 0.000 2.398 94 C HA -0.220 4.240 4.460 -0.000 0.000 0.276 94 C C 2.793 177.774 174.990 -0.015 0.000 1.222 94 C CA 0.813 59.864 59.018 0.055 0.000 1.746 94 C CB -0.850 26.980 27.740 0.150 0.000 2.039 94 C HN 0.496 nan 8.230 nan 0.000 0.470 95 I N -0.169 120.359 120.570 -0.070 0.000 2.264 95 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 95 I C 2.191 178.308 176.117 -0.000 0.000 1.111 95 I CA 1.808 63.041 61.300 -0.113 0.000 1.382 95 I CB -0.224 37.575 38.000 -0.335 0.000 1.060 95 I HN 0.204 nan 8.210 nan 0.000 0.418 96 F N 0.839 120.807 119.950 0.030 0.000 2.102 96 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 96 F C 2.304 178.084 175.800 -0.032 0.000 1.105 96 F CA 1.372 59.381 58.000 0.016 0.000 1.239 96 F CB -1.088 37.958 39.000 0.077 0.000 0.991 96 F HN 0.010 nan 8.300 nan 0.000 0.474 97 L N -1.192 120.075 121.223 0.075 0.000 2.046 97 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 97 L C 2.478 179.337 176.870 -0.020 0.000 1.077 97 L CA 1.597 56.376 54.840 -0.100 0.000 0.747 97 L CB -0.929 40.746 42.059 -0.640 0.000 0.896 97 L HN 0.166 nan 8.230 nan 0.000 0.432 98 H N 0.647 119.661 119.070 -0.093 0.000 2.290 98 H HA -0.186 4.370 4.556 -0.000 0.000 0.298 98 H C 2.201 177.571 175.328 0.071 0.000 1.087 98 H CA 2.077 58.162 56.048 0.061 0.000 1.291 98 H CB -0.065 29.742 29.762 0.075 0.000 1.369 98 H HN 0.167 nan 8.280 nan 0.000 0.492 99 I N -0.222 120.420 120.570 0.120 0.000 2.208 99 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 99 I C 2.747 178.950 176.117 0.143 0.000 1.097 99 I CA 1.176 62.522 61.300 0.076 0.000 1.363 99 I CB -0.846 37.196 38.000 0.069 0.000 1.051 99 I HN 0.471 nan 8.210 nan 0.000 0.413 100 G N 1.184 110.044 108.800 0.099 0.000 2.545 100 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 100 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 100 G C 1.767 176.697 174.900 0.050 0.000 1.218 100 G CA 0.796 45.954 45.100 0.097 0.000 0.787 100 G HN 0.191 nan 8.290 nan 0.000 0.571 101 R N 1.384 121.863 120.500 -0.036 0.000 2.134 101 R HA -0.145 4.195 4.340 -0.000 0.000 0.248 101 R C 2.649 178.949 176.300 -0.000 0.000 1.143 101 R CA 2.495 58.563 56.100 -0.052 0.000 0.957 101 R CB -1.488 28.794 30.300 -0.030 0.000 0.867 101 R HN 0.324 nan 8.270 nan 0.000 0.441 102 G N 1.159 109.972 108.800 0.021 0.000 2.440 102 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 102 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 102 G C 1.533 176.503 174.900 0.117 0.000 1.154 102 G CA 0.835 46.017 45.100 0.136 0.000 0.767 102 G HN 0.390 nan 8.290 nan 0.000 0.552 103 L N -0.916 120.409 121.223 0.171 0.000 2.044 103 L HA 0.127 4.467 4.340 -0.000 0.000 0.205 103 L C 2.486 179.322 176.870 -0.057 0.000 1.075 103 L CA 1.548 56.439 54.840 0.085 0.000 0.747 103 L CB -0.782 41.338 42.059 0.101 0.000 0.903 103 L HN 0.307 nan 8.230 nan 0.000 0.435 104 Y N -0.730 119.320 120.300 -0.418 0.000 2.181 104 Y HA -0.280 4.270 4.550 -0.000 0.000 0.288 104 Y C 1.490 176.947 175.900 -0.737 0.000 1.146 104 Y CA 1.990 59.539 58.100 -0.919 0.000 1.164 104 Y CB -0.249 37.284 38.460 -1.544 0.000 0.982 104 Y HN 0.293 nan 8.280 nan 0.000 0.515 105 Y N -0.113 120.081 120.300 -0.176 0.000 2.532 105 Y HA 0.284 4.834 4.550 -0.000 0.000 0.283 105 Y C 1.532 177.226 175.900 -0.344 0.000 1.181 105 Y CA 0.037 58.025 58.100 -0.187 0.000 1.256 105 Y CB 0.059 38.526 38.460 0.013 0.000 1.112 105 Y HN 0.195 nan 8.280 nan 0.000 0.521 106 G N 0.145 108.704 108.800 -0.402 0.000 2.323 106 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.292 106 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.292 106 G C 0.960 175.205 174.900 -1.091 0.000 1.040 106 G CA 0.717 45.175 45.100 -1.069 0.000 0.942 106 G HN 0.432 nan 8.290 nan 0.000 0.506 107 S N -0.755 114.523 115.700 -0.703 0.000 2.428 107 S HA -0.047 4.423 4.470 -0.000 0.000 0.230 107 S C 1.925 176.203 174.600 -0.537 0.000 1.014 107 S CA 1.502 59.390 58.200 -0.521 0.000 0.957 107 S CB -0.335 62.771 63.200 -0.157 0.000 0.784 107 S HN 0.954 nan 8.310 nan 0.000 0.499 108 Y N 1.078 121.003 120.300 -0.624 0.000 2.651 108 Y HA 0.104 4.654 4.550 -0.000 0.000 0.293 108 Y C 1.451 177.005 175.900 -0.576 0.000 1.151 108 Y CA 0.197 57.750 58.100 -0.911 0.000 1.362 108 Y CB -1.028 36.287 38.460 -1.908 0.000 0.973 108 Y HN 0.132 nan 8.280 nan 0.000 0.561 109 L N -0.557 120.209 121.223 -0.761 0.000 2.551 109 L HA -0.093 4.247 4.340 -0.000 0.000 0.228 109 L C 0.164 176.928 176.870 -0.177 0.000 1.153 109 L CA 0.363 54.894 54.840 -0.516 0.000 0.851 109 L CB -0.346 41.309 42.059 -0.674 0.000 0.959 109 L HN 0.248 nan 8.230 nan 0.000 0.451 110 Y N 0.727 120.918 120.300 -0.182 0.000 2.817 110 Y HA 0.129 4.679 4.550 0.000 0.000 0.339 110 Y C 1.407 177.289 175.900 -0.029 0.000 1.281 110 Y CA -1.190 56.863 58.100 -0.078 0.000 1.564 110 Y CB -0.542 37.898 38.460 -0.033 0.000 1.628 110 Y HN 0.011 nan 8.280 nan 0.000 0.489 111 K N 0.632 121.084 120.400 0.086 0.000 2.049 111 K HA -0.308 4.012 4.320 -0.000 0.000 0.219 111 K C 1.387 178.020 176.600 0.055 0.000 1.056 111 K CA 2.491 58.817 56.287 0.065 0.000 0.946 111 K CB 0.128 32.634 32.500 0.011 0.000 0.723 111 K HN 0.493 nan 8.250 nan 0.000 0.453 112 E N -0.169 119.937 120.200 -0.156 0.000 2.110 112 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 112 E C 2.051 178.458 176.600 -0.321 0.000 0.988 112 E CA 1.672 57.756 56.400 -0.525 0.000 0.804 112 E CB -0.192 28.623 29.700 -1.475 0.000 0.745 112 E HN 0.292 nan 8.360 nan 0.000 0.458 113 T N 0.345 114.846 114.554 -0.088 0.000 2.737 113 T HA -0.173 4.177 4.350 -0.000 0.000 0.265 113 T C 1.293 176.159 174.700 0.277 0.000 1.038 113 T CA 1.062 63.200 62.100 0.063 0.000 1.144 113 T CB -0.374 68.507 68.868 0.023 0.000 0.866 113 T HN 0.396 nan 8.240 nan 0.000 0.434 114 W N 2.667 124.028 121.300 0.100 0.000 2.354 114 W HA -0.174 4.486 4.660 -0.000 0.000 0.315 114 W C 1.882 178.480 176.519 0.132 0.000 1.206 114 W CA 1.084 58.508 57.345 0.130 0.000 1.290 114 W CB -0.503 29.011 29.460 0.089 0.000 1.152 114 W HN 0.208 nan 8.180 nan 0.000 0.489 115 N N 0.236 119.125 118.700 0.314 0.000 2.061 115 N HA -0.217 4.523 4.740 -0.000 0.000 0.193 115 N C 1.810 177.438 175.510 0.196 0.000 1.030 115 N CA 3.231 56.472 53.050 0.319 0.000 0.856 115 N CB -1.240 37.455 38.487 0.346 0.000 1.023 115 N HN 0.294 nan 8.380 nan 0.000 0.424 116 T N -1.994 112.662 114.554 0.170 0.000 2.833 116 T HA -0.061 4.289 4.350 -0.000 0.000 0.269 116 T C 2.086 176.796 174.700 0.016 0.000 1.054 116 T CA 1.414 63.611 62.100 0.163 0.000 1.135 116 T CB -0.914 68.127 68.868 0.290 0.000 0.869 116 T HN 0.228 nan 8.240 nan 0.000 0.466 117 G N 1.302 110.104 108.800 0.003 0.000 2.440 117 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 117 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 117 G C 1.646 176.343 174.900 -0.338 0.000 1.154 117 G CA 1.082 46.039 45.100 -0.239 0.000 0.767 117 G HN 0.518 nan 8.290 nan 0.000 0.552 118 V N 1.696 121.366 119.914 -0.407 0.000 2.343 118 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 118 V C 2.789 178.742 176.094 -0.235 0.000 1.051 118 V CA 1.092 63.100 62.300 -0.486 0.000 1.036 118 V CB -0.418 30.849 31.823 -0.927 0.000 0.654 118 V HN 0.274 nan 8.190 nan 0.000 0.451 119 I N -0.286 120.244 120.570 -0.065 0.000 2.226 119 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 119 I C 2.393 178.468 176.117 -0.070 0.000 1.100 119 I CA 1.683 62.995 61.300 0.020 0.000 1.374 119 I CB -1.101 36.950 38.000 0.085 0.000 1.057 119 I HN 0.292 nan 8.210 nan 0.000 0.413 120 L N -0.088 121.050 121.223 -0.142 0.000 1.989 120 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 120 L C 2.627 179.361 176.870 -0.227 0.000 1.071 120 L CA 1.095 55.818 54.840 -0.196 0.000 0.749 120 L CB -0.677 41.217 42.059 -0.276 0.000 0.890 120 L HN 0.200 nan 8.230 nan 0.000 0.431 121 L N -0.226 120.852 121.223 -0.242 0.000 1.971 121 L HA -0.267 4.073 4.340 -0.000 0.000 0.215 121 L C 2.377 179.150 176.870 -0.162 0.000 1.072 121 L CA 1.852 56.548 54.840 -0.241 0.000 0.758 121 L CB -0.554 41.385 42.059 -0.200 0.000 0.889 121 L HN 0.108 nan 8.230 nan 0.000 0.433 122 L N -1.134 120.029 121.223 -0.099 0.000 2.013 122 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 122 L C 2.371 179.228 176.870 -0.023 0.000 1.073 122 L CA 2.057 56.881 54.840 -0.027 0.000 0.753 122 L CB -1.001 41.069 42.059 0.018 0.000 0.890 122 L HN 0.372 nan 8.230 nan 0.000 0.432 123 T N -0.054 114.464 114.554 -0.059 0.000 2.777 123 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 123 T C 1.780 176.408 174.700 -0.120 0.000 1.040 123 T CA 1.205 63.268 62.100 -0.061 0.000 1.141 123 T CB -0.261 68.564 68.868 -0.073 0.000 0.868 123 T HN 0.136 nan 8.240 nan 0.000 0.444 124 L N 0.970 122.043 121.223 -0.249 0.000 2.042 124 L HA -0.018 4.322 4.340 -0.000 0.000 0.210 124 L C 2.219 178.957 176.870 -0.220 0.000 1.076 124 L CA 1.712 56.285 54.840 -0.445 0.000 0.749 124 L CB -0.791 40.791 42.059 -0.794 0.000 0.893 124 L HN 0.258 nan 8.230 nan 0.000 0.432 125 M N -0.844 118.737 119.600 -0.031 0.000 2.084 125 M HA -0.235 4.245 4.480 -0.000 0.000 0.259 125 M C 2.339 178.841 176.300 0.337 0.000 1.072 125 M CA 2.178 57.660 55.300 0.304 0.000 1.107 125 M CB -0.752 31.976 32.600 0.214 0.000 1.299 125 M HN 0.455 nan 8.290 nan 0.000 0.413 126 A N -0.032 122.910 122.820 0.202 0.000 1.917 126 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 126 A C 2.157 179.892 177.584 0.251 0.000 1.182 126 A CA 2.497 54.691 52.037 0.263 0.000 0.633 126 A CB -1.338 17.760 19.000 0.163 0.000 0.819 126 A HN 0.547 nan 8.150 nan 0.000 0.448 127 T N 0.422 115.050 114.554 0.123 0.000 2.607 127 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 127 T C 2.207 177.051 174.700 0.240 0.000 1.049 127 T CA 2.031 64.195 62.100 0.107 0.000 1.162 127 T CB -0.611 68.216 68.868 -0.068 0.000 0.863 127 T HN 0.663 nan 8.240 nan 0.000 0.424 128 A N 0.949 123.889 122.820 0.199 0.000 2.019 128 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 128 A C 1.968 179.747 177.584 0.326 0.000 1.164 128 A CA 1.367 53.535 52.037 0.218 0.000 0.644 128 A CB -0.849 18.237 19.000 0.143 0.000 0.805 128 A HN 0.501 nan 8.150 nan 0.000 0.449 129 F N 1.539 121.663 119.950 0.290 0.000 2.039 129 F HA -0.157 4.370 4.527 -0.000 0.000 0.294 129 F C 2.341 178.293 175.800 0.253 0.000 1.130 129 F CA 2.243 60.447 58.000 0.339 0.000 1.189 129 F CB -1.048 38.152 39.000 0.333 0.000 0.983 129 F HN 0.138 nan 8.300 nan 0.000 0.471 130 V N 0.280 119.914 119.914 -0.467 0.000 2.380 130 V HA -0.125 3.995 4.120 -0.000 0.000 0.251 130 V C 2.479 178.420 176.094 -0.254 0.000 1.063 130 V CA 2.048 63.981 62.300 -0.613 0.000 1.055 130 V CB -2.232 29.253 31.823 -0.564 0.000 0.657 130 V HN 0.492 nan 8.190 nan 0.000 0.455 131 G N -1.088 107.522 108.800 -0.318 0.000 2.440 131 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.218 131 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.218 131 G C 1.536 176.305 174.900 -0.218 0.000 1.154 131 G CA 1.221 45.793 45.100 -0.880 0.000 0.767 131 G HN 0.644 nan 8.290 nan 0.000 0.552 132 Y N 1.378 121.614 120.300 -0.106 0.000 2.333 132 Y HA -0.045 4.505 4.550 -0.000 0.000 0.290 132 Y C 2.649 178.587 175.900 0.063 0.000 1.144 132 Y CA 0.744 58.852 58.100 0.013 0.000 1.228 132 Y CB -0.109 38.403 38.460 0.087 0.000 0.985 132 Y HN 0.054 nan 8.280 nan 0.000 0.542 133 V N 0.315 120.250 119.914 0.036 0.000 3.141 133 V HA -0.254 3.866 4.120 -0.000 0.000 0.265 133 V C 2.281 178.523 176.094 0.248 0.000 1.126 133 V CA 1.213 63.574 62.300 0.101 0.000 1.141 133 V CB -0.681 31.285 31.823 0.239 0.000 0.743 133 V HN 0.402 nan 8.190 nan 0.000 0.492 134 L N 0.045 121.337 121.223 0.115 0.000 2.141 134 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 134 L C -0.143 176.869 176.870 0.236 0.000 1.094 134 L CA 1.438 56.355 54.840 0.128 0.000 0.763 134 L CB -1.684 40.242 42.059 -0.223 0.000 0.908 134 L HN 0.376 nan 8.230 nan 0.000 0.437 135 P HA -0.187 nan 4.420 nan 0.000 0.229 135 P C 0.116 177.646 177.300 0.382 0.000 1.160 135 P CA 0.618 63.813 63.100 0.158 0.000 0.777 135 P CB 0.012 31.696 31.700 -0.027 0.000 0.814 136 W N -0.241 121.102 121.300 0.071 0.000 5.324 136 W HA -0.148 4.512 4.660 -0.000 0.000 0.404 136 W C -0.089 176.548 176.519 0.196 0.000 1.566 136 W CA 0.092 57.507 57.345 0.117 0.000 0.927 136 W CB -1.334 28.211 29.460 0.142 0.000 2.757 136 W HN -0.056 nan 8.180 nan 0.000 1.382 137 G N 0.672 109.548 108.800 0.126 0.000 2.613 137 G HA2 0.252 4.212 3.960 -0.000 0.000 0.303 137 G HA3 0.252 4.212 3.960 -0.000 0.000 0.303 137 G C 0.537 175.399 174.900 -0.064 0.000 1.312 137 G CA -0.025 45.147 45.100 0.120 0.000 1.036 137 G HN 0.173 nan 8.290 nan 0.000 0.513 138 Q N -0.909 118.902 119.800 0.017 0.000 2.077 138 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 138 Q C 2.736 178.861 176.000 0.208 0.000 0.989 138 Q CA 1.415 57.289 55.803 0.118 0.000 0.853 138 Q CB -0.272 28.567 28.738 0.168 0.000 0.907 138 Q HN 0.451 nan 8.270 nan 0.000 0.418 139 M N -0.047 119.631 119.600 0.131 0.000 2.086 139 M HA -0.097 4.383 4.480 -0.000 0.000 0.261 139 M C 2.257 178.564 176.300 0.011 0.000 1.067 139 M CA 1.211 56.601 55.300 0.151 0.000 1.116 139 M CB -1.333 31.393 32.600 0.211 0.000 1.348 139 M HN 0.021 nan 8.290 nan 0.000 0.407 140 S N 0.710 116.260 115.700 -0.251 0.000 2.368 140 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 140 S C 1.797 176.251 174.600 -0.243 0.000 1.044 140 S CA 1.628 59.646 58.200 -0.304 0.000 1.062 140 S CB -0.710 62.345 63.200 -0.242 0.000 0.931 140 S HN 0.419 nan 8.310 nan 0.000 0.440 141 F N 0.722 120.297 119.950 -0.625 0.000 2.046 141 F HA -0.136 4.391 4.527 0.000 0.000 0.297 141 F C 1.935 177.340 175.800 -0.659 0.000 1.123 141 F CA 1.543 58.974 58.000 -0.948 0.000 1.199 141 F CB -0.476 37.754 39.000 -1.284 0.000 0.972 141 F HN 0.234 nan 8.300 nan 0.000 0.474 142 W N 0.153 121.483 121.300 0.050 0.000 2.425 142 W HA 0.046 4.706 4.660 0.000 0.000 0.277 142 W C 2.583 179.129 176.519 0.046 0.000 1.231 142 W CA 0.932 58.306 57.345 0.048 0.000 1.248 142 W CB -1.113 28.414 29.460 0.111 0.000 1.117 142 W HN 0.128 nan 8.180 nan 0.000 0.568 143 G N 0.418 109.372 108.800 0.258 0.000 2.404 143 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 143 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 143 G C 1.697 176.836 174.900 0.399 0.000 1.174 143 G CA 1.345 46.641 45.100 0.326 0.000 0.780 143 G HN 0.271 nan 8.290 nan 0.000 0.537 144 A N 0.570 123.596 122.820 0.343 0.000 1.873 144 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 144 A C 2.540 180.316 177.584 0.320 0.000 1.193 144 A CA 2.706 55.014 52.037 0.451 0.000 0.629 144 A CB -1.221 17.786 19.000 0.011 0.000 0.826 144 A HN 0.312 nan 8.150 nan 0.000 0.447 145 T N -0.375 114.152 114.554 -0.045 0.000 2.665 145 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 145 T C 1.873 176.750 174.700 0.295 0.000 1.035 145 T CA 1.770 63.880 62.100 0.017 0.000 1.151 145 T CB -0.514 68.273 68.868 -0.134 0.000 0.862 145 T HN 0.185 nan 8.240 nan 0.000 0.438 146 V N 1.088 121.155 119.914 0.255 0.000 2.255 146 V HA -0.065 4.055 4.120 -0.000 0.000 0.243 146 V C 2.428 178.606 176.094 0.140 0.000 1.038 146 V CA 1.313 63.736 62.300 0.205 0.000 1.008 146 V CB -0.611 31.315 31.823 0.171 0.000 0.645 146 V HN 0.439 nan 8.190 nan 0.000 0.449 147 I N 1.164 121.782 120.570 0.080 0.000 2.127 147 I HA -0.284 3.886 4.170 -0.000 0.000 0.241 147 I C 2.795 178.979 176.117 0.112 0.000 1.075 147 I CA 2.238 63.473 61.300 -0.109 0.000 1.334 147 I CB -0.891 36.699 38.000 -0.683 0.000 1.040 147 I HN 0.521 nan 8.210 nan 0.000 0.405 148 T N -1.843 112.934 114.554 0.372 0.000 2.759 148 T HA -0.227 4.123 4.350 -0.000 0.000 0.269 148 T C 1.543 176.429 174.700 0.310 0.000 1.042 148 T CA 1.922 64.300 62.100 0.465 0.000 1.140 148 T CB -0.966 68.256 68.868 0.590 0.000 0.864 148 T HN 0.382 nan 8.240 nan 0.000 0.455 149 N N 0.696 119.549 118.700 0.254 0.000 2.364 149 N HA 0.076 4.816 4.740 -0.000 0.000 0.183 149 N C 1.734 177.250 175.510 0.009 0.000 1.022 149 N CA 0.425 53.546 53.050 0.118 0.000 0.883 149 N CB -0.440 38.169 38.487 0.204 0.000 0.965 149 N HN 0.358 nan 8.380 nan 0.000 0.438 150 L N -0.352 120.852 121.223 -0.031 0.000 2.089 150 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 150 L C 1.299 177.967 176.870 -0.336 0.000 1.079 150 L CA 1.251 55.951 54.840 -0.234 0.000 0.758 150 L CB -0.481 41.329 42.059 -0.414 0.000 0.891 150 L HN 0.245 nan 8.230 nan 0.000 0.433 151 F N -0.264 119.612 119.950 -0.123 0.000 2.546 151 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 151 F C 2.727 178.409 175.800 -0.197 0.000 1.120 151 F CA 0.966 58.881 58.000 -0.142 0.000 1.456 151 F CB -0.794 38.125 39.000 -0.135 0.000 1.088 151 F HN 0.153 nan 8.300 nan 0.000 0.572 152 S N 0.095 115.717 115.700 -0.130 0.000 2.469 152 S HA -0.121 4.349 4.470 -0.000 0.000 0.238 152 S C 2.149 176.636 174.600 -0.189 0.000 0.998 152 S CA 0.634 58.647 58.200 -0.312 0.000 0.957 152 S CB -0.701 62.211 63.200 -0.479 0.000 0.764 152 S HN 0.278 nan 8.310 nan 0.000 0.514 153 A N 1.358 124.092 122.820 -0.143 0.000 2.121 153 A HA 0.268 4.588 4.320 -0.000 0.000 0.218 153 A C 0.993 178.518 177.584 -0.098 0.000 1.154 153 A CA 0.286 52.253 52.037 -0.118 0.000 0.679 153 A CB -0.701 18.216 19.000 -0.138 0.000 0.795 153 A HN 0.637 nan 8.150 nan 0.000 0.458 154 I N 2.355 122.878 120.570 -0.079 0.000 2.533 154 I HA 0.116 4.286 4.170 -0.000 0.000 0.284 154 I C -1.888 174.185 176.117 -0.072 0.000 1.109 154 I CA -1.904 59.361 61.300 -0.058 0.000 1.412 154 I CB 0.730 38.725 38.000 -0.008 0.000 1.396 154 I HN 0.133 nan 8.210 nan 0.000 0.543 155 P HA -0.058 nan 4.420 nan 0.000 0.266 155 P C -0.012 177.185 177.300 -0.172 0.000 1.195 155 P CA 0.517 63.454 63.100 -0.272 0.000 0.768 155 P CB 0.509 31.954 31.700 -0.425 0.000 0.838 156 Y N -0.150 120.151 120.300 0.003 0.000 2.745 156 Y HA -0.458 4.092 4.550 -0.000 0.000 0.477 156 Y C 2.232 178.126 175.900 -0.010 0.000 1.099 156 Y CA 1.223 59.320 58.100 -0.005 0.000 2.900 156 Y CB -2.102 36.351 38.460 -0.011 0.000 1.080 156 Y HN 0.369 nan 8.280 nan 0.000 0.599 157 I N -1.269 119.399 120.570 0.164 0.000 2.071 157 I HA -0.001 4.169 4.170 -0.000 0.000 0.214 157 I C 2.323 178.436 176.117 -0.006 0.000 1.020 157 I CA 1.519 62.838 61.300 0.031 0.000 1.334 157 I CB -1.465 36.529 38.000 -0.009 0.000 1.073 157 I HN 0.696 nan 8.210 nan 0.000 0.388 158 G N 0.800 109.580 108.800 -0.034 0.000 2.868 158 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.368 158 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.368 158 G C 1.239 176.064 174.900 -0.124 0.000 1.209 158 G CA 1.438 46.501 45.100 -0.062 0.000 1.065 158 G HN 0.786 nan 8.290 nan 0.000 0.679 159 H N 0.504 119.503 119.070 -0.118 0.000 2.272 159 H HA -0.187 4.369 4.556 -0.000 0.000 0.289 159 H C 2.958 178.147 175.328 -0.232 0.000 1.100 159 H CA 2.526 58.478 56.048 -0.159 0.000 1.209 159 H CB -0.976 28.713 29.762 -0.122 0.000 1.348 159 H HN 0.523 nan 8.280 nan 0.000 0.481 160 T N 1.311 115.803 114.554 -0.103 0.000 2.760 160 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 160 T C 2.384 176.718 174.700 -0.610 0.000 1.047 160 T CA 1.168 63.097 62.100 -0.284 0.000 1.139 160 T CB -0.339 68.360 68.868 -0.281 0.000 0.855 160 T HN 0.189 nan 8.240 nan 0.000 0.471 161 L N 0.164 121.060 121.223 -0.545 0.000 2.179 161 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 161 L C 2.563 179.182 176.870 -0.417 0.000 1.096 161 L CA 0.530 54.998 54.840 -0.619 0.000 0.779 161 L CB -0.341 41.490 42.059 -0.380 0.000 0.922 161 L HN 0.131 nan 8.230 nan 0.000 0.443 162 V N -0.116 119.562 119.914 -0.394 0.000 2.295 162 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 162 V C 2.453 178.247 176.094 -0.501 0.000 1.049 162 V CA 2.034 63.991 62.300 -0.572 0.000 1.024 162 V CB -0.506 30.888 31.823 -0.715 0.000 0.648 162 V HN 0.544 nan 8.190 nan 0.000 0.447 163 E N -0.587 119.484 120.200 -0.215 0.000 2.048 163 E HA -0.302 4.048 4.350 -0.000 0.000 0.202 163 E C 2.097 178.820 176.600 0.206 0.000 1.021 163 E CA 2.436 58.904 56.400 0.114 0.000 0.825 163 E CB -0.228 29.596 29.700 0.208 0.000 0.756 163 E HN 0.630 nan 8.360 nan 0.000 0.454 164 W N 0.344 121.652 121.300 0.014 0.000 2.311 164 W HA -0.164 4.496 4.660 -0.000 0.000 0.326 164 W C 2.737 179.286 176.519 0.051 0.000 1.239 164 W CA 1.250 58.610 57.345 0.025 0.000 1.258 164 W CB -1.537 27.916 29.460 -0.012 0.000 1.165 164 W HN 0.308 nan 8.180 nan 0.000 0.466 165 A N -0.791 122.163 122.820 0.223 0.000 2.009 165 A HA -0.232 4.088 4.320 -0.000 0.000 0.222 165 A C 1.790 179.623 177.584 0.414 0.000 1.175 165 A CA 2.186 54.366 52.037 0.239 0.000 0.651 165 A CB -1.164 17.851 19.000 0.026 0.000 0.815 165 A HN 0.417 nan 8.150 nan 0.000 0.459 166 W N -2.467 118.947 121.300 0.190 0.000 2.907 166 W HA 0.385 5.045 4.660 0.000 0.000 0.271 166 W C 1.679 178.240 176.519 0.071 0.000 1.253 166 W CA 0.275 57.672 57.345 0.086 0.000 1.501 166 W CB -1.060 28.453 29.460 0.087 0.000 1.047 166 W HN 0.674 nan 8.180 nan 0.000 0.610 167 G N 0.755 109.755 108.800 0.334 0.000 2.153 167 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.252 167 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.252 167 G C 0.482 175.459 174.900 0.129 0.000 0.994 167 G CA 0.644 45.864 45.100 0.200 0.000 0.698 167 G HN 0.628 nan 8.290 nan 0.000 0.521 168 G N -2.016 106.916 108.800 0.220 0.000 2.664 168 G HA2 0.575 4.535 3.960 -0.000 0.000 0.303 168 G HA3 0.575 4.535 3.960 -0.000 0.000 0.303 168 G C -0.211 174.918 174.900 0.382 0.000 1.243 168 G CA -0.327 44.815 45.100 0.070 0.000 0.826 168 G HN 0.362 nan 8.290 nan 0.000 0.498 169 F N 1.650 121.773 119.950 0.289 0.000 2.735 169 F HA 0.485 5.012 4.527 -0.000 0.000 0.304 169 F C 0.820 176.829 175.800 0.349 0.000 1.119 169 F CA 0.113 58.316 58.000 0.340 0.000 1.280 169 F CB 0.928 40.050 39.000 0.203 0.000 0.994 169 F HN 0.546 nan 8.300 nan 0.000 0.520 170 S N -1.298 114.637 115.700 0.391 0.000 2.680 170 S HA 0.281 4.751 4.470 -0.000 0.000 0.284 170 S C -0.978 173.259 174.600 -0.606 0.000 1.055 170 S CA -1.063 56.979 58.200 -0.264 0.000 0.849 170 S CB 0.830 63.995 63.200 -0.059 0.000 1.068 170 S HN -0.183 nan 8.310 nan 0.000 0.453 171 V N 2.695 121.885 119.914 -1.207 0.000 2.599 171 V HA 0.446 4.566 4.120 -0.000 0.000 0.300 171 V C 0.386 176.325 176.094 -0.258 0.000 1.034 171 V CA 1.092 62.821 62.300 -0.951 0.000 1.115 171 V CB 0.576 31.645 31.823 -1.256 0.000 0.934 171 V HN 0.993 nan 8.190 nan 0.000 0.485 172 D N 2.583 122.936 120.400 -0.078 0.000 2.865 172 D HA 0.129 4.769 4.640 -0.000 0.000 0.343 172 D C 0.748 177.024 176.300 -0.039 0.000 1.372 172 D CA -0.639 53.401 54.000 0.067 0.000 0.862 172 D CB 1.028 41.838 40.800 0.018 0.000 1.425 172 D HN 0.269 nan 8.370 nan 0.000 0.501 173 N N 0.324 118.969 118.700 -0.092 0.000 2.060 173 N HA -0.090 4.650 4.740 -0.000 0.000 0.195 173 N C -1.265 174.159 175.510 -0.143 0.000 1.028 173 N CA 2.573 55.508 53.050 -0.192 0.000 0.861 173 N CB -0.538 37.858 38.487 -0.151 0.000 1.029 173 N HN 0.281 nan 8.380 nan 0.000 0.428 174 P HA -0.137 nan 4.420 nan 0.000 0.218 174 P C 0.748 178.039 177.300 -0.015 0.000 1.146 174 P CA 1.509 64.593 63.100 -0.026 0.000 0.813 174 P CB -0.136 31.567 31.700 0.005 0.000 0.778 175 T N 0.376 114.885 114.554 -0.075 0.000 2.809 175 T HA -0.072 4.278 4.350 -0.000 0.000 0.260 175 T C 1.839 176.356 174.700 -0.306 0.000 1.039 175 T CA 0.637 62.624 62.100 -0.188 0.000 1.141 175 T CB -0.968 67.722 68.868 -0.297 0.000 0.869 175 T HN -0.007 nan 8.240 nan 0.000 0.437 176 L N 2.323 123.351 121.223 -0.325 0.000 2.013 176 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 176 L C 2.693 179.558 176.870 -0.008 0.000 1.073 176 L CA 2.546 57.197 54.840 -0.315 0.000 0.753 176 L CB -1.532 40.092 42.059 -0.725 0.000 0.890 176 L HN 0.497 nan 8.230 nan 0.000 0.432 177 T N -1.783 112.765 114.554 -0.011 0.000 2.821 177 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 177 T C 1.903 176.731 174.700 0.214 0.000 1.046 177 T CA 1.223 63.396 62.100 0.122 0.000 1.139 177 T CB -0.656 68.240 68.868 0.048 0.000 0.871 177 T HN 0.630 nan 8.240 nan 0.000 0.454 178 R N -0.382 120.234 120.500 0.192 0.000 2.148 178 R HA 0.077 4.417 4.340 -0.000 0.000 0.223 178 R C 1.898 178.430 176.300 0.385 0.000 1.088 178 R CA 0.859 57.106 56.100 0.246 0.000 0.985 178 R CB -0.765 29.674 30.300 0.233 0.000 0.880 178 R HN 0.298 nan 8.270 nan 0.000 0.451 179 F N 1.065 121.090 119.950 0.124 0.000 2.163 179 F HA 0.005 4.532 4.527 -0.000 0.000 0.297 179 F C 2.111 178.021 175.800 0.183 0.000 1.094 179 F CA 0.174 58.244 58.000 0.117 0.000 1.290 179 F CB -0.831 38.217 39.000 0.079 0.000 1.017 179 F HN -0.061 nan 8.300 nan 0.000 0.483 180 F N 0.440 120.572 119.950 0.303 0.000 2.126 180 F HA -0.171 4.356 4.527 0.000 0.000 0.299 180 F C 2.276 178.248 175.800 0.286 0.000 1.096 180 F CA 1.411 59.574 58.000 0.271 0.000 1.255 180 F CB -0.242 38.944 39.000 0.311 0.000 0.997 180 F HN -0.072 nan 8.300 nan 0.000 0.479 181 A N 0.517 123.348 122.820 0.018 0.000 1.858 181 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 181 A C 2.017 179.584 177.584 -0.028 0.000 1.190 181 A CA 1.617 53.589 52.037 -0.107 0.000 0.617 181 A CB -1.267 17.723 19.000 -0.016 0.000 0.827 181 A HN 0.438 nan 8.150 nan 0.000 0.443 182 L N -0.551 120.697 121.223 0.043 0.000 2.042 182 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 182 L C 2.312 179.211 176.870 0.049 0.000 1.076 182 L CA 2.699 57.555 54.840 0.025 0.000 0.749 182 L CB -1.176 40.867 42.059 -0.025 0.000 0.893 182 L HN 0.673 nan 8.230 nan 0.000 0.432 183 H N -1.981 117.073 119.070 -0.028 0.000 2.389 183 H HA -0.202 4.354 4.556 0.000 0.000 0.299 183 H C 2.034 177.368 175.328 0.010 0.000 1.081 183 H CA 1.862 57.901 56.048 -0.016 0.000 1.345 183 H CB -0.312 29.462 29.762 0.020 0.000 1.393 183 H HN 0.389 nan 8.280 nan 0.000 0.520 184 F N -0.724 119.105 119.950 -0.202 0.000 2.186 184 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 184 F C 2.081 177.889 175.800 0.014 0.000 1.090 184 F CA 0.700 58.584 58.000 -0.193 0.000 1.307 184 F CB 0.002 38.770 39.000 -0.386 0.000 1.019 184 F HN 0.273 nan 8.300 nan 0.000 0.489 185 L N 0.422 121.810 121.223 0.276 0.000 2.007 185 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 185 L C 2.100 179.112 176.870 0.237 0.000 1.073 185 L CA 1.652 56.644 54.840 0.253 0.000 0.744 185 L CB -0.991 41.119 42.059 0.085 0.000 0.898 185 L HN 0.138 nan 8.230 nan 0.000 0.435 186 L N -0.230 121.038 121.223 0.074 0.000 2.034 186 L HA -0.264 4.076 4.340 -0.000 0.000 0.217 186 L C -0.093 176.746 176.870 -0.051 0.000 1.077 186 L CA 1.838 56.681 54.840 0.005 0.000 0.769 186 L CB -2.246 39.790 42.059 -0.039 0.000 0.890 186 L HN 0.262 nan 8.230 nan 0.000 0.435 187 P HA -0.216 nan 4.420 nan 0.000 0.216 187 P C 1.488 178.594 177.300 -0.323 0.000 1.154 187 P CA 1.723 64.622 63.100 -0.335 0.000 0.865 187 P CB -0.076 31.286 31.700 -0.563 0.000 0.789 188 F N -0.562 119.358 119.950 -0.049 0.000 2.146 188 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 188 F C 2.462 178.249 175.800 -0.022 0.000 1.096 188 F CA 1.113 59.100 58.000 -0.022 0.000 1.275 188 F CB -1.473 37.528 39.000 0.002 0.000 1.008 188 F HN -0.135 nan 8.300 nan 0.000 0.480 189 A N 0.292 123.197 122.820 0.142 0.000 2.019 189 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 189 A C 2.214 179.809 177.584 0.020 0.000 1.164 189 A CA 1.352 53.431 52.037 0.070 0.000 0.644 189 A CB -1.001 18.028 19.000 0.048 0.000 0.805 189 A HN 0.422 nan 8.150 nan 0.000 0.449 190 I N -0.527 120.027 120.570 -0.026 0.000 2.133 190 I HA -0.238 3.932 4.170 -0.000 0.000 0.238 190 I C 3.020 179.115 176.117 -0.037 0.000 1.074 190 I CA 0.998 62.261 61.300 -0.061 0.000 1.342 190 I CB -0.460 37.470 38.000 -0.117 0.000 1.053 190 I HN 0.341 nan 8.210 nan 0.000 0.404 191 A N 1.014 123.809 122.820 -0.041 0.000 1.927 191 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 191 A C 2.376 179.970 177.584 0.017 0.000 1.185 191 A CA 2.239 54.264 52.037 -0.020 0.000 0.639 191 A CB -1.575 17.411 19.000 -0.024 0.000 0.820 191 A HN 0.518 nan 8.150 nan 0.000 0.451 192 G N -0.024 108.800 108.800 0.041 0.000 2.433 192 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 192 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 192 G C 1.519 176.441 174.900 0.037 0.000 1.186 192 G CA 1.124 46.251 45.100 0.045 0.000 0.779 192 G HN 0.499 nan 8.290 nan 0.000 0.543 193 I N 0.984 121.574 120.570 0.033 0.000 2.335 193 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 193 I C 2.893 179.043 176.117 0.055 0.000 1.129 193 I CA 1.373 62.701 61.300 0.046 0.000 1.402 193 I CB -0.527 37.487 38.000 0.025 0.000 1.069 193 I HN 0.099 nan 8.210 nan 0.000 0.424 194 T N 1.268 115.833 114.554 0.019 0.000 2.803 194 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 194 T C 1.911 176.660 174.700 0.081 0.000 1.052 194 T CA 1.067 63.187 62.100 0.033 0.000 1.136 194 T CB -0.077 68.788 68.868 -0.005 0.000 0.864 194 T HN 0.163 nan 8.240 nan 0.000 0.467 195 I N 0.946 121.544 120.570 0.047 0.000 2.252 195 I HA -0.040 4.130 4.170 -0.000 0.000 0.245 195 I C 2.309 178.438 176.117 0.021 0.000 1.102 195 I CA 1.062 62.377 61.300 0.025 0.000 1.385 195 I CB -1.085 36.922 38.000 0.012 0.000 1.064 195 I HN 0.307 nan 8.210 nan 0.000 0.414 196 I N 0.002 120.601 120.570 0.049 0.000 2.226 196 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 196 I C 2.666 178.889 176.117 0.178 0.000 1.100 196 I CA 1.294 62.617 61.300 0.039 0.000 1.374 196 I CB -0.680 37.389 38.000 0.115 0.000 1.057 196 I HN 0.251 nan 8.210 nan 0.000 0.413 197 H N 1.743 120.886 119.070 0.121 0.000 2.254 197 H HA -0.191 4.365 4.556 -0.000 0.000 0.294 197 H C 2.180 177.546 175.328 0.063 0.000 1.071 197 H CA 2.074 58.211 56.048 0.147 0.000 1.228 197 H CB -0.429 29.381 29.762 0.080 0.000 1.358 197 H HN 0.135 nan 8.280 nan 0.000 0.495 198 L N -0.709 120.518 121.223 0.006 0.000 2.127 198 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 198 L C 2.534 179.138 176.870 -0.444 0.000 1.089 198 L CA 1.698 56.354 54.840 -0.307 0.000 0.757 198 L CB -0.678 41.219 42.059 -0.270 0.000 0.899 198 L HN 0.386 nan 8.230 nan 0.000 0.434 199 T N -0.392 114.044 114.554 -0.196 0.000 2.708 199 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 199 T C 1.620 176.244 174.700 -0.126 0.000 1.037 199 T CA 1.429 63.431 62.100 -0.164 0.000 1.146 199 T CB -0.250 68.492 68.868 -0.210 0.000 0.865 199 T HN 0.093 nan 8.240 nan 0.000 0.435 200 F N 0.833 120.729 119.950 -0.091 0.000 2.146 200 F HA 0.049 4.576 4.527 -0.000 0.000 0.298 200 F C 2.073 177.773 175.800 -0.167 0.000 1.096 200 F CA 0.357 58.306 58.000 -0.086 0.000 1.275 200 F CB -0.844 38.130 39.000 -0.043 0.000 1.008 200 F HN 0.066 nan 8.300 nan 0.000 0.480 201 L N -0.026 121.170 121.223 -0.045 0.000 2.012 201 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 201 L C 2.225 179.029 176.870 -0.110 0.000 1.073 201 L CA 2.121 56.855 54.840 -0.176 0.000 0.748 201 L CB -1.078 40.843 42.059 -0.230 0.000 0.891 201 L HN 0.245 nan 8.230 nan 0.000 0.431 202 H N -1.098 117.938 119.070 -0.056 0.000 2.518 202 H HA -0.104 4.452 4.556 -0.000 0.000 0.292 202 H C 1.855 177.147 175.328 -0.061 0.000 1.068 202 H CA 0.590 56.607 56.048 -0.051 0.000 1.275 202 H CB 0.235 29.973 29.762 -0.040 0.000 1.375 202 H HN 0.450 nan 8.280 nan 0.000 0.563 203 E N 0.323 120.549 120.200 0.043 0.000 2.110 203 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 203 E C 2.332 178.906 176.600 -0.042 0.000 0.988 203 E CA 1.531 57.935 56.400 0.008 0.000 0.804 203 E CB 0.073 29.788 29.700 0.026 0.000 0.745 203 E HN 0.558 nan 8.360 nan 0.000 0.458 204 S N -1.238 114.376 115.700 -0.145 0.000 2.527 204 S HA 0.339 4.809 4.470 -0.000 0.000 0.227 204 S C 1.054 175.591 174.600 -0.105 0.000 1.059 204 S CA 0.437 58.512 58.200 -0.208 0.000 0.919 204 S CB 0.844 63.674 63.200 -0.617 0.000 0.805 204 S HN 0.346 nan 8.310 nan 0.000 0.500 205 G N 0.981 109.739 108.800 -0.070 0.000 2.730 205 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.686 205 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.686 205 G C -0.480 174.492 174.900 0.121 0.000 1.343 205 G CA -0.535 44.599 45.100 0.056 0.000 0.826 205 G HN 0.642 nan 8.290 nan 0.000 0.582 206 S N 0.021 115.824 115.700 0.170 0.000 2.568 206 S HA 0.261 4.731 4.470 -0.000 0.000 0.282 206 S C 1.060 175.815 174.600 0.258 0.000 1.338 206 S CA 0.308 58.665 58.200 0.262 0.000 1.045 206 S CB 0.822 64.102 63.200 0.133 0.000 0.873 206 S HN 0.847 nan 8.310 nan 0.000 0.516 207 N N 1.018 119.951 118.700 0.389 0.000 2.405 207 N HA 0.305 5.045 4.740 -0.000 0.000 0.269 207 N C -0.549 174.969 175.510 0.013 0.000 1.249 207 N CA -0.600 52.574 53.050 0.206 0.000 0.974 207 N CB 0.503 39.053 38.487 0.106 0.000 1.204 207 N HN 0.800 nan 8.380 nan 0.000 0.565 208 N N -1.155 117.479 118.700 -0.109 0.000 2.494 208 N HA 0.405 5.145 4.740 -0.000 0.000 0.270 208 N C -2.667 172.679 175.510 -0.274 0.000 1.285 208 N CA -1.225 51.534 53.050 -0.485 0.000 0.812 208 N CB 1.914 40.163 38.487 -0.397 0.000 1.557 208 N HN 0.163 nan 8.380 nan 0.000 0.487 209 P HA -0.214 nan 4.420 nan 0.000 0.219 209 P C 0.970 178.296 177.300 0.043 0.000 1.158 209 P CA 1.595 64.638 63.100 -0.096 0.000 0.895 209 P CB 0.133 31.797 31.700 -0.059 0.000 0.792 210 L N -2.932 118.260 121.223 -0.051 0.000 2.362 210 L HA 0.036 4.376 4.340 -0.000 0.000 0.219 210 L C 1.545 178.383 176.870 -0.054 0.000 1.134 210 L CA 0.916 55.714 54.840 -0.071 0.000 0.807 210 L CB -1.380 40.706 42.059 0.044 0.000 0.927 210 L HN 0.178 nan 8.230 nan 0.000 0.447 211 G N 1.770 110.552 108.800 -0.031 0.000 2.249 211 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.273 211 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.273 211 G C 0.135 175.028 174.900 -0.011 0.000 1.036 211 G CA 0.782 45.861 45.100 -0.034 0.000 0.824 211 G HN 0.543 nan 8.290 nan 0.000 0.504 212 I N -3.726 116.848 120.570 0.008 0.000 2.934 212 I HA 0.783 4.953 4.170 -0.000 0.000 0.306 212 I C 0.458 176.582 176.117 0.012 0.000 1.110 212 I CA -1.258 60.057 61.300 0.025 0.000 1.019 212 I CB 1.854 39.892 38.000 0.063 0.000 1.227 212 I HN 0.027 nan 8.210 nan 0.000 0.434 213 S N 1.554 117.264 115.700 0.017 0.000 2.593 213 S HA 0.035 4.505 4.470 -0.000 0.000 0.300 213 S C 1.003 175.609 174.600 0.011 0.000 1.267 213 S CA 0.353 58.563 58.200 0.017 0.000 1.065 213 S CB 0.125 63.337 63.200 0.021 0.000 0.807 213 S HN 0.823 nan 8.310 nan 0.000 0.499 214 S N 2.595 118.298 115.700 0.006 0.000 2.568 214 S HA 0.171 4.641 4.470 -0.000 0.000 0.232 214 S C 0.579 175.182 174.600 0.006 0.000 0.975 214 S CA -0.491 57.707 58.200 -0.004 0.000 0.949 214 S CB 0.183 63.367 63.200 -0.027 0.000 0.829 214 S HN 0.688 nan 8.310 nan 0.000 0.479 215 D N 3.088 123.497 120.400 0.015 0.000 2.265 215 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 215 D C 1.895 178.204 176.300 0.015 0.000 0.977 215 D CA 1.509 55.520 54.000 0.018 0.000 0.871 215 D CB -0.339 40.472 40.800 0.020 0.000 0.925 215 D HN 0.663 nan 8.370 nan 0.000 0.485 216 S N -0.839 114.867 115.700 0.011 0.000 2.607 216 S HA -0.028 4.442 4.470 -0.000 0.000 0.224 216 S C 0.369 174.971 174.600 0.004 0.000 0.969 216 S CA 0.026 58.231 58.200 0.008 0.000 0.927 216 S CB 0.396 63.600 63.200 0.008 0.000 0.772 216 S HN -0.008 nan 8.310 nan 0.000 0.533 217 D N 0.625 121.027 120.400 0.003 0.000 2.634 217 D HA 0.275 4.915 4.640 -0.000 0.000 0.236 217 D C -1.145 175.157 176.300 0.004 0.000 1.323 217 D CA -0.188 53.810 54.000 -0.003 0.000 0.884 217 D CB 0.418 41.208 40.800 -0.017 0.000 1.496 217 D HN -0.044 nan 8.370 nan 0.000 0.525 218 K N 1.378 121.792 120.400 0.024 0.000 2.221 218 K HA 0.728 5.048 4.320 -0.000 0.000 0.243 218 K C 0.193 176.842 176.600 0.082 0.000 0.968 218 K CA -0.833 55.485 56.287 0.052 0.000 0.846 218 K CB 2.191 34.725 32.500 0.056 0.000 1.141 218 K HN 0.480 nan 8.250 nan 0.000 0.434 219 I N -1.563 119.094 120.570 0.145 0.000 2.802 219 I HA 0.421 4.591 4.170 -0.000 0.000 0.298 219 I C -2.681 173.599 176.117 0.273 0.000 1.176 219 I CA -2.744 58.688 61.300 0.220 0.000 1.025 219 I CB 2.425 40.573 38.000 0.246 0.000 1.243 219 I HN 0.255 nan 8.210 nan 0.000 0.424 220 P HA -0.034 nan 4.420 nan 0.000 0.265 220 P C 0.524 177.987 177.300 0.271 0.000 1.193 220 P CA 0.155 63.374 63.100 0.199 0.000 0.765 220 P CB 0.756 32.514 31.700 0.097 0.000 0.823 221 F N 3.387 123.465 119.950 0.214 0.000 2.115 221 F HA -0.215 4.312 4.527 -0.000 0.000 0.300 221 F C 1.251 177.195 175.800 0.239 0.000 1.092 221 F CA 1.630 59.814 58.000 0.307 0.000 1.245 221 F CB -0.439 38.689 39.000 0.215 0.000 0.995 221 F HN 0.414 nan 8.300 nan 0.000 0.481 222 H N 1.254 120.482 119.070 0.263 0.000 2.458 222 H HA 0.288 4.844 4.556 -0.000 0.000 0.330 222 H C -1.945 173.309 175.328 -0.123 0.000 1.111 222 H CA -2.664 53.441 56.048 0.094 0.000 1.245 222 H CB 1.481 31.349 29.762 0.176 0.000 1.456 222 H HN -0.123 nan 8.280 nan 0.000 0.488 223 P HA -0.022 nan 4.420 nan 0.000 0.261 223 P C 0.556 177.644 177.300 -0.352 0.000 1.268 223 P CA 0.433 63.075 63.100 -0.762 0.000 0.833 223 P CB 0.257 31.515 31.700 -0.736 0.000 1.231 224 Y N -0.129 119.982 120.300 -0.314 0.000 2.053 224 Y HA -0.226 4.324 4.550 -0.000 0.000 0.277 224 Y C 2.159 177.657 175.900 -0.671 0.000 1.159 224 Y CA 1.420 59.205 58.100 -0.526 0.000 1.125 224 Y CB -1.000 37.040 38.460 -0.700 0.000 0.969 224 Y HN -0.085 nan 8.280 nan 0.000 0.492 225 Y N -0.931 119.189 120.300 -0.300 0.000 2.500 225 Y HA -0.075 4.475 4.550 -0.000 0.000 0.270 225 Y C 2.504 178.038 175.900 -0.611 0.000 1.134 225 Y CA 0.356 58.139 58.100 -0.528 0.000 1.293 225 Y CB -0.104 37.910 38.460 -0.744 0.000 1.063 225 Y HN 0.104 nan 8.280 nan 0.000 0.534 226 S N -0.309 115.124 115.700 -0.445 0.000 2.355 226 S HA -0.188 4.282 4.470 -0.000 0.000 0.222 226 S C 1.741 176.318 174.600 -0.038 0.000 1.031 226 S CA 0.957 59.142 58.200 -0.025 0.000 0.993 226 S CB -1.000 62.385 63.200 0.309 0.000 0.859 226 S HN 0.315 nan 8.310 nan 0.000 0.453 227 F N 2.268 122.171 119.950 -0.077 0.000 2.134 227 F HA 0.074 4.601 4.527 -0.000 0.000 0.299 227 F C 2.645 178.410 175.800 -0.059 0.000 1.097 227 F CA 1.467 59.430 58.000 -0.062 0.000 1.264 227 F CB -0.227 38.709 39.000 -0.106 0.000 1.001 227 F HN 0.148 nan 8.300 nan 0.000 0.479 228 K N 0.235 120.693 120.400 0.097 0.000 2.026 228 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 228 K C 1.696 178.325 176.600 0.048 0.000 1.048 228 K CA 1.903 58.225 56.287 0.059 0.000 0.929 228 K CB -0.203 32.329 32.500 0.053 0.000 0.713 228 K HN 0.082 nan 8.250 nan 0.000 0.439 229 D N 0.899 121.330 120.400 0.052 0.000 2.104 229 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 229 D C 1.892 178.199 176.300 0.011 0.000 0.994 229 D CA 0.988 55.017 54.000 0.048 0.000 0.830 229 D CB -0.159 40.711 40.800 0.117 0.000 0.959 229 D HN 0.172 nan 8.370 nan 0.000 0.452 230 I N 0.641 121.206 120.570 -0.008 0.000 2.151 230 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 230 I C 2.466 178.574 176.117 -0.016 0.000 1.080 230 I CA 0.730 62.008 61.300 -0.036 0.000 1.339 230 I CB -1.184 36.754 38.000 -0.104 0.000 1.039 230 I HN 0.091 nan 8.210 nan 0.000 0.409 231 L N 1.626 122.852 121.223 0.005 0.000 2.012 231 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 231 L C 2.453 179.319 176.870 -0.006 0.000 1.073 231 L CA 2.365 57.213 54.840 0.014 0.000 0.748 231 L CB -1.375 40.704 42.059 0.033 0.000 0.891 231 L HN 0.217 nan 8.230 nan 0.000 0.431 232 G N -0.320 108.466 108.800 -0.024 0.000 2.446 232 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.217 232 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.217 232 G C 1.616 176.487 174.900 -0.047 0.000 1.168 232 G CA 1.067 46.129 45.100 -0.064 0.000 0.771 232 G HN 0.450 nan 8.290 nan 0.000 0.551 233 L N 1.531 122.734 121.223 -0.033 0.000 1.990 233 L HA -0.125 4.215 4.340 -0.000 0.000 0.213 233 L C 3.242 180.114 176.870 0.003 0.000 1.072 233 L CA 3.105 57.934 54.840 -0.019 0.000 0.755 233 L CB -1.104 40.943 42.059 -0.020 0.000 0.889 233 L HN 0.398 nan 8.230 nan 0.000 0.432 234 T N -2.746 111.810 114.554 0.003 0.000 2.849 234 T HA -0.215 4.135 4.350 -0.000 0.000 0.270 234 T C 1.951 176.670 174.700 0.031 0.000 1.066 234 T CA 1.763 63.872 62.100 0.015 0.000 1.130 234 T CB -0.776 68.098 68.868 0.011 0.000 0.864 234 T HN 0.424 nan 8.240 nan 0.000 0.481 235 L N -0.248 120.992 121.223 0.029 0.000 2.072 235 L HA 0.150 4.490 4.340 -0.000 0.000 0.205 235 L C 3.008 179.932 176.870 0.090 0.000 1.079 235 L CA 1.482 56.351 54.840 0.049 0.000 0.752 235 L CB -0.551 41.525 42.059 0.028 0.000 0.906 235 L HN 0.286 nan 8.230 nan 0.000 0.436 236 M N -0.392 119.265 119.600 0.095 0.000 2.229 236 M HA -0.199 4.281 4.480 -0.000 0.000 0.264 236 M C 2.198 178.578 176.300 0.133 0.000 1.063 236 M CA 1.578 56.982 55.300 0.173 0.000 1.114 236 M CB 0.063 32.762 32.600 0.165 0.000 1.387 236 M HN 0.189 nan 8.290 nan 0.000 0.420 237 L N 0.579 121.851 121.223 0.083 0.000 2.079 237 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 237 L C 2.304 179.205 176.870 0.052 0.000 1.081 237 L CA 1.914 56.802 54.840 0.079 0.000 0.752 237 L CB -1.336 40.754 42.059 0.051 0.000 0.896 237 L HN 0.331 nan 8.230 nan 0.000 0.433 238 T N 0.832 115.426 114.554 0.067 0.000 2.595 238 T HA -0.120 4.230 4.350 -0.000 0.000 0.264 238 T C -0.433 174.326 174.700 0.099 0.000 1.058 238 T CA 1.901 64.044 62.100 0.072 0.000 1.166 238 T CB -1.336 67.583 68.868 0.084 0.000 0.863 238 T HN 0.324 nan 8.240 nan 0.000 0.415 239 P HA -0.151 nan 4.420 nan 0.000 0.215 239 P C 1.558 178.992 177.300 0.223 0.000 1.157 239 P CA 1.313 64.570 63.100 0.261 0.000 0.874 239 P CB -0.359 31.580 31.700 0.398 0.000 0.790 240 F N 0.855 120.597 119.950 -0.348 0.000 2.091 240 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 240 F C 2.243 177.842 175.800 -0.336 0.000 1.103 240 F CA 1.375 58.742 58.000 -1.054 0.000 1.228 240 F CB -0.529 37.553 39.000 -1.528 0.000 0.984 240 F HN -0.275 nan 8.300 nan 0.000 0.477 241 L N -0.460 120.520 121.223 -0.405 0.000 2.109 241 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 241 L C 2.363 179.141 176.870 -0.154 0.000 1.086 241 L CA 1.450 56.046 54.840 -0.407 0.000 0.760 241 L CB -1.200 40.699 42.059 -0.267 0.000 0.910 241 L HN 0.175 nan 8.230 nan 0.000 0.437 242 T N 0.641 115.215 114.554 0.035 0.000 2.684 242 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 242 T C 1.870 176.724 174.700 0.257 0.000 1.036 242 T CA 1.446 63.704 62.100 0.263 0.000 1.148 242 T CB -0.265 68.770 68.868 0.278 0.000 0.863 242 T HN 0.073 nan 8.240 nan 0.000 0.436 243 L N 1.294 122.635 121.223 0.196 0.000 1.994 243 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 243 L C 2.688 179.645 176.870 0.146 0.000 1.071 243 L CA 2.017 56.993 54.840 0.227 0.000 0.745 243 L CB -1.229 41.039 42.059 0.349 0.000 0.892 243 L HN 0.246 nan 8.230 nan 0.000 0.431 244 A N -0.877 121.946 122.820 0.006 0.000 1.883 244 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 244 A C 2.268 179.841 177.584 -0.018 0.000 1.186 244 A CA 2.202 54.206 52.037 -0.055 0.000 0.624 244 A CB -0.856 17.939 19.000 -0.341 0.000 0.822 244 A HN 0.488 nan 8.150 nan 0.000 0.444 245 L N -2.795 118.355 121.223 -0.122 0.000 2.209 245 L HA 0.036 4.376 4.340 -0.000 0.000 0.207 245 L C 2.277 178.967 176.870 -0.299 0.000 1.094 245 L CA 0.742 55.450 54.840 -0.219 0.000 0.790 245 L CB -0.215 41.570 42.059 -0.457 0.000 0.932 245 L HN 0.438 nan 8.230 nan 0.000 0.447 246 F N -1.983 118.005 119.950 0.063 0.000 2.343 246 F HA 0.082 4.609 4.527 -0.000 0.000 0.286 246 F C 1.713 177.550 175.800 0.063 0.000 1.057 246 F CA 0.199 58.232 58.000 0.055 0.000 1.365 246 F CB 0.262 39.289 39.000 0.045 0.000 1.114 246 F HN -0.196 nan 8.300 nan 0.000 0.545 247 S N 0.686 116.541 115.700 0.257 0.000 2.078 247 S HA 0.308 4.778 4.470 -0.000 0.000 0.168 247 S C -2.050 172.658 174.600 0.180 0.000 1.542 247 S CA -1.614 56.700 58.200 0.190 0.000 1.223 247 S CB -0.068 63.235 63.200 0.172 0.000 1.152 247 S HN -0.182 nan 8.310 nan 0.000 0.452 248 P HA -0.120 nan 4.420 nan 0.000 0.215 248 P C 0.657 178.088 177.300 0.219 0.000 1.163 248 P CA 1.342 64.557 63.100 0.192 0.000 0.894 248 P CB 0.084 31.899 31.700 0.192 0.000 0.791 249 N N -1.215 117.611 118.700 0.211 0.000 2.314 249 N HA 0.034 4.774 4.740 -0.000 0.000 0.200 249 N C 1.385 177.013 175.510 0.198 0.000 1.135 249 N CA -0.115 53.077 53.050 0.237 0.000 0.835 249 N CB -0.238 38.409 38.487 0.267 0.000 0.989 249 N HN 0.075 nan 8.380 nan 0.000 0.478 250 L N 1.128 122.457 121.223 0.176 0.000 1.971 250 L HA -0.113 4.227 4.340 -0.000 0.000 0.215 250 L C 1.754 178.706 176.870 0.138 0.000 1.072 250 L CA 1.741 56.666 54.840 0.141 0.000 0.758 250 L CB -0.452 41.687 42.059 0.133 0.000 0.889 250 L HN 0.142 nan 8.230 nan 0.000 0.433 251 L N -0.802 120.527 121.223 0.177 0.000 2.610 251 L HA 0.178 4.518 4.340 -0.000 0.000 0.232 251 L C 0.959 177.972 176.870 0.238 0.000 1.149 251 L CA 0.087 55.045 54.840 0.197 0.000 0.872 251 L CB -1.166 41.067 42.059 0.290 0.000 0.992 251 L HN 0.355 nan 8.230 nan 0.000 0.447 252 G N -0.931 107.996 108.800 0.211 0.000 2.420 252 G HA2 0.232 4.192 3.960 -0.000 0.000 0.331 252 G HA3 0.232 4.192 3.960 -0.000 0.000 0.331 252 G C -1.307 173.717 174.900 0.207 0.000 1.168 252 G CA -0.388 44.833 45.100 0.202 0.000 0.936 252 G HN -0.131 nan 8.290 nan 0.000 0.479 253 D N 1.470 121.989 120.400 0.198 0.000 2.390 253 D HA 0.155 4.795 4.640 -0.000 0.000 0.249 253 D C -1.063 175.422 176.300 0.308 0.000 1.144 253 D CA -1.449 52.677 54.000 0.210 0.000 0.880 253 D CB 2.186 43.100 40.800 0.191 0.000 1.182 253 D HN 0.135 nan 8.370 nan 0.000 0.451 254 P HA -0.015 nan 4.420 nan 0.000 0.240 254 P C 0.821 178.355 177.300 0.390 0.000 1.190 254 P CA 0.313 63.638 63.100 0.375 0.000 0.781 254 P CB 0.586 32.385 31.700 0.165 0.000 0.931 255 E N 1.194 121.563 120.200 0.282 0.000 2.268 255 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 255 E C 1.467 178.219 176.600 0.254 0.000 0.995 255 E CA 0.734 57.274 56.400 0.233 0.000 0.836 255 E CB -0.938 28.871 29.700 0.182 0.000 0.763 255 E HN 0.009 nan 8.360 nan 0.000 0.491 256 N N -0.810 118.058 118.700 0.280 0.000 2.362 256 N HA 0.052 4.792 4.740 -0.000 0.000 0.211 256 N C -0.483 175.125 175.510 0.164 0.000 1.170 256 N CA 0.085 53.243 53.050 0.181 0.000 0.828 256 N CB -0.130 38.424 38.487 0.111 0.000 1.034 256 N HN 0.101 nan 8.380 nan 0.000 0.475 257 F N -1.031 119.062 119.950 0.239 0.000 2.664 257 F HA 0.286 4.813 4.527 0.000 0.000 0.303 257 F C 0.397 176.386 175.800 0.316 0.000 1.092 257 F CA -0.006 58.189 58.000 0.325 0.000 1.305 257 F CB 0.609 39.741 39.000 0.219 0.000 1.054 257 F HN -0.196 nan 8.300 nan 0.000 0.565 258 T N 2.218 116.951 114.554 0.298 0.000 2.772 258 T HA 0.287 4.637 4.350 -0.000 0.000 0.288 258 T C -2.529 172.097 174.700 -0.123 0.000 0.994 258 T CA -1.735 60.400 62.100 0.058 0.000 0.951 258 T CB 1.417 70.324 68.868 0.065 0.000 0.933 258 T HN -0.290 nan 8.240 nan 0.000 0.447 259 P HA 0.099 nan 4.420 nan 0.000 0.263 259 P C -0.335 176.787 177.300 -0.296 0.000 1.175 259 P CA -0.157 62.593 63.100 -0.583 0.000 0.761 259 P CB 0.303 31.562 31.700 -0.734 0.000 0.794 260 A N 3.411 126.038 122.820 -0.322 0.000 2.584 260 A HA -0.016 4.304 4.320 -0.000 0.000 0.239 260 A C 0.629 177.919 177.584 -0.489 0.000 1.043 260 A CA 0.564 52.295 52.037 -0.510 0.000 0.756 260 A CB -0.658 17.736 19.000 -1.010 0.000 0.963 260 A HN 0.571 nan 8.150 nan 0.000 0.511 261 N N 3.575 122.036 118.700 -0.398 0.000 2.569 261 N HA 0.351 5.091 4.740 -0.000 0.000 0.254 261 N C -2.401 172.909 175.510 -0.333 0.000 1.004 261 N CA -2.235 50.651 53.050 -0.274 0.000 0.904 261 N CB 1.647 40.092 38.487 -0.071 0.000 1.165 261 N HN 0.117 nan 8.380 nan 0.000 0.513 262 P HA -0.054 nan 4.420 nan 0.000 0.222 262 P C 0.782 178.116 177.300 0.057 0.000 1.142 262 P CA 1.114 63.835 63.100 -0.632 0.000 0.788 262 P CB 0.368 31.799 31.700 -0.450 0.000 0.767 263 L N -2.707 118.567 121.223 0.084 0.000 2.640 263 L HA 0.161 4.501 4.340 -0.000 0.000 0.230 263 L C 0.008 176.948 176.870 0.116 0.000 1.123 263 L CA -0.064 54.853 54.840 0.128 0.000 0.900 263 L CB 0.486 42.567 42.059 0.036 0.000 1.146 263 L HN -0.282 nan 8.230 nan 0.000 0.484 264 V N -0.991 119.019 119.914 0.159 0.000 2.567 264 V HA 0.242 4.362 4.120 -0.000 0.000 0.298 264 V C -0.241 175.698 176.094 -0.258 0.000 1.047 264 V CA -0.507 61.768 62.300 -0.042 0.000 0.880 264 V CB 1.590 33.391 31.823 -0.036 0.000 1.009 264 V HN -0.026 nan 8.190 nan 0.000 0.429 265 T N 6.822 120.968 114.554 -0.681 0.000 2.743 265 T HA 0.399 4.749 4.350 -0.000 0.000 0.293 265 T C -2.328 172.075 174.700 -0.494 0.000 0.945 265 T CA -0.937 60.493 62.100 -1.117 0.000 1.030 265 T CB 1.297 69.456 68.868 -1.181 0.000 0.912 265 T HN 0.422 nan 8.240 nan 0.000 0.483 266 P HA 0.053 nan 4.420 nan 0.000 0.265 266 P C -1.432 175.764 177.300 -0.174 0.000 1.187 266 P CA -1.117 61.885 63.100 -0.164 0.000 0.766 266 P CB 0.303 31.972 31.700 -0.051 0.000 0.820 267 P HA -0.158 nan 4.420 nan 0.000 0.217 267 P C -0.277 176.913 177.300 -0.183 0.000 1.150 267 P CA 1.600 64.549 63.100 -0.251 0.000 0.832 267 P CB 0.092 31.558 31.700 -0.390 0.000 0.787 268 H N -0.184 118.877 119.070 -0.015 0.000 2.673 268 H HA 0.521 5.077 4.556 -0.000 0.000 0.293 268 H C -0.314 175.019 175.328 0.009 0.000 1.065 268 H CA -0.689 55.362 56.048 0.006 0.000 1.236 268 H CB 0.827 30.600 29.762 0.020 0.000 1.389 268 H HN 0.036 nan 8.280 nan 0.000 0.481 269 I N 3.948 124.590 120.570 0.119 0.000 2.439 269 I HA 0.318 4.487 4.170 -0.000 0.000 0.283 269 I C -1.387 174.743 176.117 0.022 0.000 1.023 269 I CA -0.807 60.533 61.300 0.068 0.000 1.100 269 I CB 0.395 38.414 38.000 0.032 0.000 1.238 269 I HN 0.298 nan 8.210 nan 0.000 0.445 270 K N 7.381 127.772 120.400 -0.015 0.000 2.324 270 K HA 0.605 4.925 4.320 -0.000 0.000 0.253 270 K C -2.571 173.902 176.600 -0.211 0.000 0.932 270 K CA -1.949 54.251 56.287 -0.144 0.000 0.799 270 K CB 1.879 34.343 32.500 -0.058 0.000 1.154 270 K HN 0.330 nan 8.250 nan 0.000 0.425 271 P HA 0.054 nan 4.420 nan 0.000 0.270 271 P C -0.714 176.379 177.300 -0.345 0.000 1.223 271 P CA -0.222 62.670 63.100 -0.347 0.000 0.785 271 P CB 0.434 31.850 31.700 -0.473 0.000 0.923 272 E N 1.607 121.473 120.200 -0.557 0.000 2.481 272 E HA -0.110 4.240 4.350 -0.000 0.000 0.263 272 E C 1.207 177.272 176.600 -0.892 0.000 0.992 272 E CA 0.121 55.943 56.400 -0.963 0.000 0.938 272 E CB -0.091 28.534 29.700 -1.792 0.000 0.933 272 E HN 0.559 nan 8.360 nan 0.000 0.453 273 W N 4.010 124.932 121.300 -0.629 0.000 2.290 273 W HA -0.370 4.290 4.660 -0.000 0.000 0.311 273 W C 0.978 177.363 176.519 -0.224 0.000 1.238 273 W CA 1.434 58.582 57.345 -0.329 0.000 1.255 273 W CB -1.004 28.351 29.460 -0.174 0.000 1.145 273 W HN 0.749 nan 8.180 nan 0.000 0.506 274 Y N -2.374 117.288 120.300 -1.063 0.000 2.680 274 Y HA 0.079 4.629 4.550 0.000 0.000 0.303 274 Y C 1.527 177.432 175.900 0.008 0.000 1.166 274 Y CA 0.098 57.723 58.100 -0.792 0.000 1.344 274 Y CB -1.730 35.586 38.460 -1.907 0.000 1.002 274 Y HN -0.184 nan 8.280 nan 0.000 0.537 275 F N -0.507 119.288 119.950 -0.259 0.000 2.724 275 F HA 0.254 4.781 4.527 -0.000 0.000 0.306 275 F C 1.747 177.406 175.800 -0.236 0.000 1.100 275 F CA -1.090 56.779 58.000 -0.219 0.000 1.255 275 F CB -0.598 38.228 39.000 -0.290 0.000 1.072 275 F HN 0.117 nan 8.300 nan 0.000 0.589 276 L N 0.052 121.339 121.223 0.106 0.000 1.997 276 L HA -0.316 4.024 4.340 -0.000 0.000 0.216 276 L C 2.716 179.640 176.870 0.091 0.000 1.074 276 L CA 2.238 57.164 54.840 0.142 0.000 0.763 276 L CB -1.194 40.971 42.059 0.177 0.000 0.890 276 L HN 0.215 nan 8.230 nan 0.000 0.434 277 F N 0.315 120.305 119.950 0.067 0.000 2.091 277 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 277 F C 2.444 178.203 175.800 -0.069 0.000 1.103 277 F CA 1.126 59.101 58.000 -0.041 0.000 1.228 277 F CB -1.149 37.779 39.000 -0.120 0.000 0.984 277 F HN -0.037 nan 8.300 nan 0.000 0.477 278 A N 0.021 122.031 122.820 -1.350 0.000 1.873 278 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 278 A C 2.188 179.571 177.584 -0.336 0.000 1.186 278 A CA 1.385 52.906 52.037 -0.860 0.000 0.616 278 A CB -1.761 16.645 19.000 -0.990 0.000 0.823 278 A HN 0.650 nan 8.150 nan 0.000 0.442 279 Y N 1.084 121.157 120.300 -0.377 0.000 2.102 279 Y HA -0.271 4.279 4.550 -0.000 0.000 0.280 279 Y C 2.619 178.420 175.900 -0.164 0.000 1.178 279 Y CA 1.514 59.483 58.100 -0.217 0.000 1.146 279 Y CB -0.875 37.496 38.460 -0.148 0.000 0.968 279 Y HN 0.319 nan 8.280 nan 0.000 0.504 280 A N 0.697 123.392 122.820 -0.208 0.000 1.865 280 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 280 A C 2.412 179.867 177.584 -0.214 0.000 1.191 280 A CA 2.260 54.131 52.037 -0.278 0.000 0.623 280 A CB -1.276 17.639 19.000 -0.141 0.000 0.826 280 A HN 0.584 nan 8.150 nan 0.000 0.444 281 I N -0.533 119.953 120.570 -0.141 0.000 2.194 281 I HA -0.274 3.896 4.170 -0.000 0.000 0.246 281 I C 2.556 178.630 176.117 -0.073 0.000 1.093 281 I CA 1.715 62.981 61.300 -0.057 0.000 1.355 281 I CB -0.398 37.604 38.000 0.005 0.000 1.046 281 I HN 0.465 nan 8.210 nan 0.000 0.413 282 L N 0.691 121.839 121.223 -0.126 0.000 2.141 282 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 282 L C 2.784 179.565 176.870 -0.149 0.000 1.094 282 L CA 1.353 56.121 54.840 -0.121 0.000 0.763 282 L CB -0.283 41.706 42.059 -0.116 0.000 0.908 282 L HN 0.107 nan 8.230 nan 0.000 0.437 283 R N -0.776 119.578 120.500 -0.243 0.000 2.115 283 R HA -0.093 4.247 4.340 -0.000 0.000 0.230 283 R C 2.349 178.558 176.300 -0.152 0.000 1.111 283 R CA 1.284 57.236 56.100 -0.246 0.000 0.976 283 R CB -0.227 29.830 30.300 -0.406 0.000 0.870 283 R HN 0.406 nan 8.270 nan 0.000 0.445 284 S N 1.083 116.708 115.700 -0.126 0.000 2.353 284 S HA -0.117 4.353 4.470 -0.000 0.000 0.222 284 S C 0.761 175.329 174.600 -0.053 0.000 1.035 284 S CA 0.882 59.040 58.200 -0.070 0.000 1.025 284 S CB -0.136 63.042 63.200 -0.036 0.000 0.902 284 S HN 0.070 nan 8.310 nan 0.000 0.440 285 I N 3.611 124.148 120.570 -0.054 0.000 2.505 285 I HA 0.112 4.282 4.170 -0.000 0.000 0.287 285 I C -1.831 174.254 176.117 -0.053 0.000 1.104 285 I CA -1.890 59.380 61.300 -0.051 0.000 1.387 285 I CB 0.226 38.191 38.000 -0.059 0.000 1.404 285 I HN 0.069 nan 8.210 nan 0.000 0.528 286 P HA 0.059 nan 4.420 nan 0.000 0.226 286 P C -0.651 176.628 177.300 -0.035 0.000 1.758 286 P CA 0.061 63.138 63.100 -0.038 0.000 0.896 286 P CB 0.016 31.699 31.700 -0.030 0.000 1.784 287 N N 0.586 119.261 118.700 -0.042 0.000 2.324 287 N HA 0.102 4.842 4.740 -0.000 0.000 0.285 287 N C 0.492 175.973 175.510 -0.047 0.000 1.076 287 N CA -0.463 52.562 53.050 -0.041 0.000 0.864 287 N CB 2.327 40.788 38.487 -0.043 0.000 1.632 287 N HN -0.230 nan 8.380 nan 0.000 0.478 288 K N 1.734 122.108 120.400 -0.042 0.000 1.969 288 K HA -0.138 4.182 4.320 -0.000 0.000 0.216 288 K C 1.706 178.266 176.600 -0.066 0.000 1.048 288 K CA 1.448 57.706 56.287 -0.048 0.000 0.948 288 K CB -0.195 32.282 32.500 -0.038 0.000 0.726 288 K HN 0.428 nan 8.250 nan 0.000 0.442 289 L N 1.032 122.215 121.223 -0.067 0.000 2.042 289 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 289 L C 2.133 178.954 176.870 -0.082 0.000 1.076 289 L CA 2.354 57.146 54.840 -0.079 0.000 0.749 289 L CB -1.116 40.898 42.059 -0.075 0.000 0.893 289 L HN 0.405 nan 8.230 nan 0.000 0.432 290 G N -1.069 107.687 108.800 -0.074 0.000 2.433 290 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 290 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 290 G C 1.559 176.409 174.900 -0.084 0.000 1.186 290 G CA 0.627 45.679 45.100 -0.079 0.000 0.779 290 G HN 0.592 nan 8.290 nan 0.000 0.543 291 G N 0.330 109.083 108.800 -0.078 0.000 2.469 291 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 291 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 291 G C 1.798 176.643 174.900 -0.091 0.000 1.150 291 G CA 1.426 46.478 45.100 -0.080 0.000 0.763 291 G HN 0.355 nan 8.290 nan 0.000 0.561 292 V N 0.923 120.775 119.914 -0.104 0.000 2.261 292 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 292 V C 2.938 178.964 176.094 -0.113 0.000 1.047 292 V CA 1.706 63.927 62.300 -0.132 0.000 1.015 292 V CB -0.585 31.143 31.823 -0.158 0.000 0.642 292 V HN 0.361 nan 8.190 nan 0.000 0.446 293 L N 0.228 121.392 121.223 -0.098 0.000 2.043 293 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 293 L C 2.717 179.546 176.870 -0.068 0.000 1.075 293 L CA 1.763 56.554 54.840 -0.081 0.000 0.752 293 L CB -0.876 41.131 42.059 -0.086 0.000 0.891 293 L HN 0.377 nan 8.230 nan 0.000 0.432 294 A N -0.046 122.725 122.820 -0.082 0.000 1.858 294 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 294 A C 2.205 179.831 177.584 0.070 0.000 1.190 294 A CA 1.843 53.844 52.037 -0.060 0.000 0.617 294 A CB -0.796 18.171 19.000 -0.054 0.000 0.827 294 A HN 0.314 nan 8.150 nan 0.000 0.443 295 L N 0.036 121.257 121.223 -0.005 0.000 1.971 295 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 295 L C 2.685 179.558 176.870 0.006 0.000 1.072 295 L CA 2.548 57.369 54.840 -0.032 0.000 0.758 295 L CB -1.256 40.731 42.059 -0.121 0.000 0.889 295 L HN 0.388 nan 8.230 nan 0.000 0.433 296 A N -0.371 122.438 122.820 -0.019 0.000 1.873 296 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 296 A C 2.474 180.126 177.584 0.113 0.000 1.193 296 A CA 2.699 54.745 52.037 0.015 0.000 0.629 296 A CB -1.449 17.544 19.000 -0.012 0.000 0.826 296 A HN 0.675 nan 8.150 nan 0.000 0.447 297 A N 0.215 123.123 122.820 0.147 0.000 1.940 297 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 297 A C 2.476 180.352 177.584 0.485 0.000 1.176 297 A CA 2.513 54.713 52.037 0.272 0.000 0.631 297 A CB -1.141 17.956 19.000 0.163 0.000 0.814 297 A HN 1.222 nan 8.150 nan 0.000 0.446 298 S N -0.955 115.056 115.700 0.518 0.000 2.440 298 S HA -0.100 4.370 4.470 -0.000 0.000 0.238 298 S C 1.499 176.299 174.600 0.333 0.000 1.010 298 S CA 1.703 60.171 58.200 0.447 0.000 0.972 298 S CB -0.404 62.935 63.200 0.231 0.000 0.774 298 S HN 0.292 nan 8.310 nan 0.000 0.501 299 V N 0.556 120.619 119.914 0.248 0.000 2.911 299 V HA 0.266 4.386 4.120 -0.000 0.000 0.237 299 V C 2.264 178.431 176.094 0.122 0.000 1.156 299 V CA 0.382 62.793 62.300 0.185 0.000 1.180 299 V CB -0.438 31.466 31.823 0.134 0.000 0.932 299 V HN 0.375 nan 8.190 nan 0.000 0.483 300 L N 0.242 121.565 121.223 0.166 0.000 2.187 300 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 300 L C 2.347 179.368 176.870 0.252 0.000 1.100 300 L CA 1.695 56.671 54.840 0.227 0.000 0.765 300 L CB -0.432 41.797 42.059 0.284 0.000 0.904 300 L HN 0.373 nan 8.230 nan 0.000 0.437 301 I N 0.051 120.768 120.570 0.245 0.000 2.502 301 I HA -0.332 3.838 4.170 -0.000 0.000 0.258 301 I C 2.288 178.516 176.117 0.185 0.000 1.172 301 I CA 1.064 62.508 61.300 0.239 0.000 1.430 301 I CB 0.095 38.245 38.000 0.250 0.000 1.086 301 I HN 0.261 nan 8.210 nan 0.000 0.440 302 L N -0.214 121.069 121.223 0.101 0.000 2.189 302 L HA -0.260 4.080 4.340 -0.000 0.000 0.214 302 L C 2.266 179.281 176.870 0.241 0.000 1.097 302 L CA 1.488 56.388 54.840 0.101 0.000 0.764 302 L CB -0.668 41.309 42.059 -0.136 0.000 0.900 302 L HN 0.259 nan 8.230 nan 0.000 0.436 303 F N -0.457 119.657 119.950 0.273 0.000 2.293 303 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 303 F C 2.243 178.248 175.800 0.341 0.000 1.086 303 F CA 0.662 58.848 58.000 0.311 0.000 1.375 303 F CB -0.046 39.098 39.000 0.240 0.000 1.045 303 F HN 0.015 nan 8.300 nan 0.000 0.516 304 L N -0.640 120.844 121.223 0.435 0.000 2.209 304 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 304 L C 2.331 179.285 176.870 0.140 0.000 1.094 304 L CA 0.173 55.250 54.840 0.395 0.000 0.790 304 L CB -0.529 41.692 42.059 0.270 0.000 0.932 304 L HN 0.088 nan 8.230 nan 0.000 0.447 305 I N 0.705 121.249 120.570 -0.043 0.000 2.141 305 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 305 I C -0.038 175.705 176.117 -0.623 0.000 1.035 305 I CA 2.293 63.340 61.300 -0.421 0.000 1.302 305 I CB -2.604 35.014 38.000 -0.636 0.000 1.006 305 I HN 0.203 nan 8.210 nan 0.000 0.413 306 P HA -0.162 nan 4.420 nan 0.000 0.216 306 P C 1.601 178.579 177.300 -0.536 0.000 1.150 306 P CA 1.510 64.253 63.100 -0.594 0.000 0.837 306 P CB -0.165 31.047 31.700 -0.813 0.000 0.786 307 F N -2.029 117.914 119.950 -0.011 0.000 2.797 307 F HA 0.145 4.672 4.527 -0.000 0.000 0.302 307 F C 1.650 177.456 175.800 0.009 0.000 1.130 307 F CA 0.511 58.522 58.000 0.018 0.000 1.387 307 F CB -0.663 38.354 39.000 0.029 0.000 1.107 307 F HN -0.144 nan 8.300 nan 0.000 0.577 308 L N -0.938 120.312 121.223 0.046 0.000 2.728 308 L HA 0.154 4.494 4.340 -0.000 0.000 0.238 308 L C -0.059 176.809 176.870 -0.004 0.000 1.143 308 L CA -0.090 54.760 54.840 0.016 0.000 0.937 308 L CB -0.364 41.670 42.059 -0.043 0.000 1.225 308 L HN 0.069 nan 8.230 nan 0.000 0.507 309 H N 1.065 120.097 119.070 -0.064 0.000 2.723 309 H HA 0.146 4.702 4.556 -0.000 0.000 0.294 309 H C 0.750 176.075 175.328 -0.006 0.000 1.079 309 H CA 0.123 56.160 56.048 -0.018 0.000 1.411 309 H CB 0.722 30.527 29.762 0.071 0.000 1.439 309 H HN -0.150 nan 8.280 nan 0.000 0.474 310 K N 2.734 122.999 120.400 -0.226 0.000 2.391 310 K HA 0.059 4.379 4.320 -0.000 0.000 0.197 310 K C 0.635 177.121 176.600 -0.189 0.000 1.087 310 K CA -0.024 56.190 56.287 -0.121 0.000 1.012 310 K CB 0.531 32.995 32.500 -0.060 0.000 0.925 310 K HN 0.485 nan 8.250 nan 0.000 0.547 311 S N 1.511 116.956 115.700 -0.425 0.000 2.563 311 S HA 0.021 4.491 4.470 -0.000 0.000 0.284 311 S C 1.024 175.552 174.600 -0.120 0.000 1.331 311 S CA 0.121 58.151 58.200 -0.283 0.000 1.047 311 S CB 0.600 63.581 63.200 -0.366 0.000 0.859 311 S HN 0.051 nan 8.310 nan 0.000 0.514 312 K N 2.056 122.430 120.400 -0.043 0.000 2.444 312 K HA 0.132 4.452 4.320 -0.000 0.000 0.193 312 K C 0.225 176.821 176.600 -0.007 0.000 1.024 312 K CA 0.388 56.645 56.287 -0.050 0.000 1.077 312 K CB 0.195 32.608 32.500 -0.145 0.000 0.833 312 K HN 0.667 nan 8.250 nan 0.000 0.517 313 Q N -0.062 119.759 119.800 0.035 0.000 2.301 313 Q HA 0.277 4.617 4.340 -0.000 0.000 0.267 313 Q C 0.584 176.632 176.000 0.079 0.000 1.035 313 Q CA -0.385 55.454 55.803 0.061 0.000 0.856 313 Q CB 2.338 31.131 28.738 0.091 0.000 1.337 313 Q HN -0.036 nan 8.270 nan 0.000 0.450 314 R N 0.419 120.930 120.500 0.020 0.000 2.075 314 R HA -0.029 4.311 4.340 -0.000 0.000 0.226 314 R C 0.848 177.088 176.300 -0.100 0.000 1.114 314 R CA 1.588 57.654 56.100 -0.057 0.000 0.972 314 R CB 0.240 30.445 30.300 -0.159 0.000 0.869 314 R HN 0.784 nan 8.270 nan 0.000 0.437 315 T N -3.461 111.013 114.554 -0.134 0.000 2.922 315 T HA 0.315 4.665 4.350 -0.000 0.000 0.281 315 T C 0.771 175.246 174.700 -0.375 0.000 1.005 315 T CA -0.828 61.124 62.100 -0.248 0.000 0.982 315 T CB 1.376 70.163 68.868 -0.135 0.000 1.158 315 T HN 0.041 nan 8.240 nan 0.000 0.566 316 M N 0.358 119.533 119.600 -0.708 0.000 2.431 316 M HA 0.127 4.607 4.480 -0.000 0.000 0.237 316 M C 1.741 177.688 176.300 -0.588 0.000 1.130 316 M CA -0.101 54.754 55.300 -0.742 0.000 1.002 316 M CB -0.195 31.672 32.600 -1.222 0.000 1.524 316 M HN 0.742 nan 8.290 nan 0.000 0.482 317 T N 0.590 114.827 114.554 -0.529 0.000 2.759 317 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 317 T C 0.899 175.449 174.700 -0.250 0.000 1.042 317 T CA 1.481 63.341 62.100 -0.401 0.000 1.140 317 T CB -0.228 68.222 68.868 -0.696 0.000 0.864 317 T HN 0.436 nan 8.240 nan 0.000 0.455 318 F N 0.422 120.358 119.950 -0.024 0.000 2.708 318 F HA 0.381 4.908 4.527 -0.000 0.000 0.300 318 F C 0.831 176.622 175.800 -0.016 0.000 1.118 318 F CA -0.741 57.260 58.000 0.001 0.000 1.307 318 F CB 0.459 39.468 39.000 0.015 0.000 0.986 318 F HN -0.308 nan 8.300 nan 0.000 0.522 319 R N 1.965 122.509 120.500 0.073 0.000 2.443 319 R HA 0.181 4.521 4.340 -0.000 0.000 0.287 319 R C -1.979 174.339 176.300 0.029 0.000 1.425 319 R CA -1.447 54.672 56.100 0.032 0.000 1.300 319 R CB 0.809 31.089 30.300 -0.034 0.000 1.129 319 R HN -0.061 nan 8.270 nan 0.000 0.577 320 P HA -0.201 nan 4.420 nan 0.000 0.216 320 P C 1.045 178.394 177.300 0.081 0.000 1.150 320 P CA 1.313 64.466 63.100 0.088 0.000 0.837 320 P CB 0.393 32.144 31.700 0.084 0.000 0.786 321 L N -0.471 120.785 121.223 0.054 0.000 2.044 321 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 321 L C 2.796 179.691 176.870 0.042 0.000 1.075 321 L CA 1.581 56.445 54.840 0.039 0.000 0.747 321 L CB -1.424 40.645 42.059 0.018 0.000 0.903 321 L HN -0.026 nan 8.230 nan 0.000 0.435 322 S N -0.323 115.405 115.700 0.047 0.000 2.370 322 S HA -0.250 4.220 4.470 -0.000 0.000 0.226 322 S C 1.964 176.650 174.600 0.144 0.000 1.033 322 S CA 1.370 59.633 58.200 0.106 0.000 1.011 322 S CB -0.296 62.937 63.200 0.056 0.000 0.852 322 S HN 0.425 nan 8.310 nan 0.000 0.457 323 Q N 0.203 120.058 119.800 0.092 0.000 2.112 323 Q HA -0.131 4.209 4.340 -0.000 0.000 0.206 323 Q C 2.311 178.538 176.000 0.380 0.000 0.987 323 Q CA 1.748 57.680 55.803 0.216 0.000 0.858 323 Q CB -0.457 28.439 28.738 0.263 0.000 0.905 323 Q HN 0.467 nan 8.270 nan 0.000 0.420 324 T N 1.041 115.757 114.554 0.269 0.000 2.770 324 T HA -0.102 4.248 4.350 -0.000 0.000 0.263 324 T C 1.682 176.482 174.700 0.167 0.000 1.039 324 T CA 0.712 62.966 62.100 0.257 0.000 1.142 324 T CB -0.220 68.731 68.868 0.138 0.000 0.868 324 T HN 0.096 nan 8.240 nan 0.000 0.435 325 L N 0.918 122.160 121.223 0.031 0.000 2.079 325 L HA -0.005 4.335 4.340 -0.000 0.000 0.210 325 L C 1.915 178.728 176.870 -0.096 0.000 1.081 325 L CA 1.566 56.290 54.840 -0.193 0.000 0.752 325 L CB -0.910 40.820 42.059 -0.548 0.000 0.896 325 L HN 0.274 nan 8.230 nan 0.000 0.433 326 F N -1.061 118.899 119.950 0.016 0.000 2.051 326 F HA -0.243 4.284 4.527 -0.000 0.000 0.296 326 F C 1.941 177.676 175.800 -0.108 0.000 1.122 326 F CA 1.820 59.849 58.000 0.049 0.000 1.201 326 F CB -0.769 38.163 39.000 -0.113 0.000 0.978 326 F HN 0.090 nan 8.300 nan 0.000 0.472 327 W N -0.123 121.256 121.300 0.132 0.000 2.421 327 W HA -0.118 4.542 4.660 0.000 0.000 0.270 327 W C 2.066 178.526 176.519 -0.098 0.000 1.233 327 W CA 0.249 57.576 57.345 -0.030 0.000 1.226 327 W CB -0.454 29.069 29.460 0.105 0.000 1.121 327 W HN 0.122 nan 8.180 nan 0.000 0.579 328 L N -0.206 121.085 121.223 0.112 0.000 2.027 328 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 328 L C 2.349 179.198 176.870 -0.036 0.000 1.074 328 L CA 1.507 56.367 54.840 0.033 0.000 0.745 328 L CB -1.245 40.805 42.059 -0.015 0.000 0.898 328 L HN 0.009 nan 8.230 nan 0.000 0.433 329 L N -1.298 119.855 121.223 -0.116 0.000 2.012 329 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 329 L C 2.358 179.129 176.870 -0.165 0.000 1.073 329 L CA 1.778 56.537 54.840 -0.134 0.000 0.748 329 L CB -0.595 41.372 42.059 -0.154 0.000 0.891 329 L HN 0.091 nan 8.230 nan 0.000 0.431 330 V N 0.071 119.812 119.914 -0.289 0.000 2.332 330 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 330 V C 2.772 178.823 176.094 -0.072 0.000 1.055 330 V CA 1.766 63.929 62.300 -0.230 0.000 1.038 330 V CB -1.474 30.225 31.823 -0.207 0.000 0.651 330 V HN 0.626 nan 8.190 nan 0.000 0.450 331 A N 0.212 123.029 122.820 -0.004 0.000 1.968 331 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 331 A C 2.156 179.750 177.584 0.017 0.000 1.169 331 A CA 1.695 53.743 52.037 0.019 0.000 0.638 331 A CB -0.724 18.299 19.000 0.038 0.000 0.812 331 A HN 0.561 nan 8.150 nan 0.000 0.446 332 N N 0.630 119.336 118.700 0.011 0.000 2.069 332 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 332 N C 1.602 177.130 175.510 0.031 0.000 1.031 332 N CA 1.901 54.973 53.050 0.038 0.000 0.852 332 N CB -0.447 38.069 38.487 0.049 0.000 1.018 332 N HN 0.504 nan 8.380 nan 0.000 0.423 333 L N -0.013 121.197 121.223 -0.021 0.000 2.027 333 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 333 L C 2.387 179.244 176.870 -0.023 0.000 1.074 333 L CA 0.539 55.330 54.840 -0.082 0.000 0.745 333 L CB -0.557 41.366 42.059 -0.227 0.000 0.898 333 L HN 0.171 nan 8.230 nan 0.000 0.433 334 L N 0.128 121.341 121.223 -0.017 0.000 2.081 334 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 334 L C 2.270 179.204 176.870 0.107 0.000 1.080 334 L CA 1.801 56.657 54.840 0.026 0.000 0.754 334 L CB -0.381 41.684 42.059 0.010 0.000 0.893 334 L HN 0.126 nan 8.230 nan 0.000 0.433 335 I N -1.590 119.053 120.570 0.122 0.000 2.193 335 I HA -0.313 3.857 4.170 -0.000 0.000 0.240 335 I C 2.352 178.608 176.117 0.232 0.000 1.084 335 I CA 1.162 62.607 61.300 0.241 0.000 1.365 335 I CB -0.265 37.856 38.000 0.203 0.000 1.064 335 I HN 0.216 nan 8.210 nan 0.000 0.410 336 L N 0.145 121.440 121.223 0.118 0.000 2.043 336 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 336 L C 2.622 179.542 176.870 0.083 0.000 1.075 336 L CA 1.655 56.533 54.840 0.064 0.000 0.752 336 L CB -0.880 41.199 42.059 0.033 0.000 0.891 336 L HN 0.281 nan 8.230 nan 0.000 0.432 337 T N -1.410 113.229 114.554 0.141 0.000 2.708 337 T HA -0.259 4.091 4.350 -0.000 0.000 0.266 337 T C 1.300 176.089 174.700 0.148 0.000 1.037 337 T CA 1.644 63.845 62.100 0.169 0.000 1.146 337 T CB -0.427 68.547 68.868 0.178 0.000 0.865 337 T HN 0.543 nan 8.240 nan 0.000 0.435 338 W N 2.324 123.617 121.300 -0.012 0.000 2.317 338 W HA -0.155 4.505 4.660 -0.000 0.000 0.318 338 W C 1.697 178.141 176.519 -0.125 0.000 1.227 338 W CA 0.695 58.005 57.345 -0.059 0.000 1.269 338 W CB -0.796 28.633 29.460 -0.051 0.000 1.155 338 W HN 0.073 nan 8.180 nan 0.000 0.484 339 I N 1.438 121.745 120.570 -0.437 0.000 2.151 339 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 339 I C 2.596 178.428 176.117 -0.475 0.000 1.080 339 I CA 2.015 62.879 61.300 -0.727 0.000 1.339 339 I CB -2.087 35.671 38.000 -0.404 0.000 1.039 339 I HN 0.261 nan 8.210 nan 0.000 0.409 340 G N 0.761 109.444 108.800 -0.194 0.000 2.475 340 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 340 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 340 G C 1.685 176.610 174.900 0.042 0.000 1.125 340 G CA 1.331 46.432 45.100 0.003 0.000 0.755 340 G HN 0.562 nan 8.290 nan 0.000 0.565 341 S N -0.904 114.737 115.700 -0.098 0.000 2.562 341 S HA 0.173 4.643 4.470 -0.000 0.000 0.221 341 S C 0.908 175.373 174.600 -0.225 0.000 0.975 341 S CA 0.150 58.294 58.200 -0.095 0.000 0.918 341 S CB 0.114 63.285 63.200 -0.048 0.000 0.772 341 S HN 0.278 nan 8.310 nan 0.000 0.531 342 Q N 2.360 121.882 119.800 -0.463 0.000 2.235 342 Q HA 0.511 4.851 4.340 -0.000 0.000 0.256 342 Q C -2.687 173.111 176.000 -0.336 0.000 0.951 342 Q CA -2.703 52.719 55.803 -0.635 0.000 0.890 342 Q CB 0.861 28.578 28.738 -1.702 0.000 1.279 342 Q HN 0.224 nan 8.270 nan 0.000 0.444 343 P HA 0.011 nan 4.420 nan 0.000 0.269 343 P C -0.184 177.144 177.300 0.047 0.000 1.215 343 P CA -0.176 62.935 63.100 0.019 0.000 0.780 343 P CB 0.562 32.319 31.700 0.095 0.000 0.898 344 V N 2.906 122.838 119.914 0.031 0.000 2.266 344 V HA 0.059 4.179 4.120 -0.000 0.000 0.240 344 V C 0.783 176.918 176.094 0.068 0.000 1.225 344 V CA 0.912 63.224 62.300 0.020 0.000 1.237 344 V CB -1.860 29.956 31.823 -0.011 0.000 1.343 344 V HN 0.554 nan 8.190 nan 0.000 0.496 345 E N 0.855 121.131 120.200 0.127 0.000 2.445 345 E HA 0.397 4.747 4.350 -0.000 0.000 0.279 345 E C -1.172 175.488 176.600 0.101 0.000 1.018 345 E CA -1.119 55.349 56.400 0.113 0.000 0.816 345 E CB 1.916 31.680 29.700 0.107 0.000 1.356 345 E HN 0.629 nan 8.360 nan 0.000 0.462 346 H N 2.142 121.178 119.070 -0.055 0.000 2.629 346 H HA 0.161 4.717 4.556 -0.000 0.000 0.357 346 H C -1.570 173.577 175.328 -0.303 0.000 1.121 346 H CA -1.369 54.611 56.048 -0.114 0.000 1.406 346 H CB 0.998 30.712 29.762 -0.080 0.000 1.456 346 H HN 0.231 nan 8.280 nan 0.000 0.579 347 P HA -0.044 nan 4.420 nan 0.000 0.245 347 P C 1.090 178.209 177.300 -0.302 0.000 1.206 347 P CA 0.567 63.006 63.100 -1.102 0.000 0.781 347 P CB 0.141 31.308 31.700 -0.887 0.000 0.994 348 F N 0.758 120.574 119.950 -0.223 0.000 2.063 348 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 348 F C 2.496 178.195 175.800 -0.168 0.000 1.109 348 F CA 0.737 58.587 58.000 -0.250 0.000 1.212 348 F CB -0.956 37.875 39.000 -0.281 0.000 0.973 348 F HN -0.211 nan 8.300 nan 0.000 0.480 349 I N -0.083 120.556 120.570 0.115 0.000 2.087 349 I HA -0.351 3.819 4.170 -0.000 0.000 0.240 349 I C 2.407 178.554 176.117 0.050 0.000 1.054 349 I CA 1.485 62.817 61.300 0.054 0.000 1.311 349 I CB -0.510 37.528 38.000 0.064 0.000 1.024 349 I HN 0.135 nan 8.210 nan 0.000 0.402 350 I N 1.022 121.647 120.570 0.092 0.000 2.163 350 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 350 I C 2.300 178.460 176.117 0.071 0.000 1.085 350 I CA 1.676 63.029 61.300 0.087 0.000 1.347 350 I CB -0.301 37.780 38.000 0.135 0.000 1.044 350 I HN 0.121 nan 8.210 nan 0.000 0.408 351 I N 0.443 121.058 120.570 0.074 0.000 2.163 351 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 351 I C 2.607 178.763 176.117 0.065 0.000 1.085 351 I CA 1.568 62.924 61.300 0.094 0.000 1.347 351 I CB -1.546 36.541 38.000 0.147 0.000 1.044 351 I HN 0.398 nan 8.210 nan 0.000 0.408 352 G N 0.382 109.191 108.800 0.014 0.000 2.514 352 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 352 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 352 G C 1.531 176.441 174.900 0.015 0.000 1.198 352 G CA 0.698 45.786 45.100 -0.020 0.000 0.780 352 G HN 0.447 nan 8.290 nan 0.000 0.565 353 Q N -0.696 119.116 119.800 0.020 0.000 2.197 353 Q HA -0.110 4.230 4.340 -0.000 0.000 0.207 353 Q C 2.727 178.765 176.000 0.063 0.000 0.984 353 Q CA 1.232 57.057 55.803 0.036 0.000 0.869 353 Q CB -0.224 28.532 28.738 0.029 0.000 0.906 353 Q HN 0.378 nan 8.270 nan 0.000 0.426 354 M N 0.057 119.697 119.600 0.066 0.000 2.062 354 M HA -0.093 4.387 4.480 -0.000 0.000 0.259 354 M C 2.453 178.808 176.300 0.092 0.000 1.076 354 M CA 1.571 56.916 55.300 0.076 0.000 1.122 354 M CB -1.350 31.294 32.600 0.074 0.000 1.312 354 M HN 0.258 nan 8.290 nan 0.000 0.412 355 A N 0.294 123.168 122.820 0.091 0.000 1.915 355 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 355 A C 2.505 180.164 177.584 0.125 0.000 1.198 355 A CA 2.669 54.765 52.037 0.098 0.000 0.647 355 A CB -1.096 17.957 19.000 0.087 0.000 0.825 355 A HN 0.540 nan 8.150 nan 0.000 0.456 356 S N -0.701 115.073 115.700 0.123 0.000 2.354 356 S HA -0.173 4.297 4.470 -0.000 0.000 0.219 356 S C 1.882 176.675 174.600 0.321 0.000 1.035 356 S CA 1.520 59.841 58.200 0.201 0.000 1.037 356 S CB -0.583 62.718 63.200 0.167 0.000 0.956 356 S HN 0.499 nan 8.310 nan 0.000 0.428 357 L N 1.865 123.225 121.223 0.229 0.000 2.043 357 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 357 L C 2.467 179.460 176.870 0.205 0.000 1.075 357 L CA 2.052 57.022 54.840 0.216 0.000 0.752 357 L CB -1.209 40.922 42.059 0.120 0.000 0.891 357 L HN 0.345 nan 8.230 nan 0.000 0.432 358 S N -1.622 114.171 115.700 0.155 0.000 2.359 358 S HA -0.337 4.133 4.470 -0.000 0.000 0.222 358 S C 2.088 176.751 174.600 0.106 0.000 1.038 358 S CA 1.647 59.911 58.200 0.107 0.000 1.051 358 S CB -0.834 62.420 63.200 0.090 0.000 0.944 358 S HN 0.609 nan 8.310 nan 0.000 0.433 359 Y N 1.147 121.435 120.300 -0.020 0.000 2.002 359 Y HA -0.263 4.287 4.550 -0.000 0.000 0.268 359 Y C 1.890 177.685 175.900 -0.174 0.000 1.177 359 Y CA 2.428 60.442 58.100 -0.143 0.000 1.111 359 Y CB -1.065 37.237 38.460 -0.263 0.000 0.952 359 Y HN 0.392 nan 8.280 nan 0.000 0.491 360 F N -0.384 119.596 119.950 0.048 0.000 2.269 360 F HA -0.200 4.327 4.527 -0.000 0.000 0.301 360 F C 2.382 178.136 175.800 -0.076 0.000 1.082 360 F CA 1.731 59.692 58.000 -0.064 0.000 1.360 360 F CB -0.735 38.310 39.000 0.075 0.000 1.041 360 F HN 0.049 nan 8.300 nan 0.000 0.512 361 T N 0.330 114.944 114.554 0.100 0.000 2.809 361 T HA -0.059 4.291 4.350 -0.000 0.000 0.260 361 T C 2.093 176.773 174.700 -0.034 0.000 1.039 361 T CA 1.099 63.225 62.100 0.043 0.000 1.141 361 T CB -0.351 68.541 68.868 0.041 0.000 0.869 361 T HN 0.170 nan 8.240 nan 0.000 0.437 362 I N 0.924 121.438 120.570 -0.095 0.000 2.335 362 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 362 I C 2.134 178.217 176.117 -0.057 0.000 1.129 362 I CA 1.230 62.427 61.300 -0.173 0.000 1.402 362 I CB -0.426 37.444 38.000 -0.218 0.000 1.069 362 I HN 0.198 nan 8.210 nan 0.000 0.424 363 L N -0.212 120.974 121.223 -0.062 0.000 2.127 363 L HA -0.067 4.273 4.340 -0.000 0.000 0.203 363 L C 2.354 179.251 176.870 0.045 0.000 1.080 363 L CA 0.911 55.760 54.840 0.014 0.000 0.768 363 L CB -0.237 41.684 42.059 -0.229 0.000 0.924 363 L HN 0.208 nan 8.230 nan 0.000 0.444 364 L N -0.978 120.267 121.223 0.036 0.000 2.270 364 L HA -0.010 4.330 4.340 -0.000 0.000 0.210 364 L C 1.976 178.877 176.870 0.052 0.000 1.104 364 L CA 0.907 55.783 54.840 0.061 0.000 0.804 364 L CB 0.091 42.203 42.059 0.089 0.000 0.937 364 L HN 0.227 nan 8.230 nan 0.000 0.450 365 I N -1.667 118.924 120.570 0.035 0.000 3.518 365 I HA -0.066 4.104 4.170 -0.000 0.000 0.260 365 I C 2.093 178.210 176.117 -0.001 0.000 1.148 365 I CA 0.067 61.378 61.300 0.019 0.000 1.440 365 I CB 0.012 38.019 38.000 0.011 0.000 1.485 365 I HN -0.029 nan 8.210 nan 0.000 0.456 366 L N 0.563 121.757 121.223 -0.049 0.000 1.970 366 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 366 L C 2.677 179.489 176.870 -0.097 0.000 1.071 366 L CA 2.022 56.793 54.840 -0.115 0.000 0.751 366 L CB -0.851 41.072 42.059 -0.227 0.000 0.889 366 L HN 0.174 nan 8.230 nan 0.000 0.432 367 F N 0.628 120.540 119.950 -0.064 0.000 2.043 367 F HA -0.209 4.318 4.527 0.000 0.000 0.297 367 F C 0.166 175.915 175.800 -0.084 0.000 1.118 367 F CA 2.005 59.956 58.000 -0.081 0.000 1.202 367 F CB -1.630 37.306 39.000 -0.106 0.000 0.965 367 F HN 0.163 nan 8.300 nan 0.000 0.482 368 P HA -0.132 nan 4.420 nan 0.000 0.215 368 P C 1.392 178.708 177.300 0.026 0.000 1.153 368 P CA 1.982 65.111 63.100 0.049 0.000 0.853 368 P CB -0.337 31.388 31.700 0.041 0.000 0.788 369 T N 1.280 115.848 114.554 0.023 0.000 2.595 369 T HA -0.111 4.239 4.350 -0.000 0.000 0.264 369 T C 1.943 176.643 174.700 -0.000 0.000 1.058 369 T CA 1.284 63.386 62.100 0.005 0.000 1.166 369 T CB -0.718 68.145 68.868 -0.007 0.000 0.863 369 T HN -0.052 nan 8.240 nan 0.000 0.415 370 I N 1.718 122.283 120.570 -0.008 0.000 2.315 370 I HA -0.126 4.044 4.170 -0.000 0.000 0.251 370 I C 2.789 178.909 176.117 0.005 0.000 1.125 370 I CA 1.295 62.589 61.300 -0.009 0.000 1.392 370 I CB -1.912 36.070 38.000 -0.030 0.000 1.065 370 I HN 0.344 nan 8.210 nan 0.000 0.424 371 G N 0.020 108.825 108.800 0.008 0.000 2.402 371 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 371 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 371 G C 1.708 176.596 174.900 -0.021 0.000 1.162 371 G CA 1.206 46.289 45.100 -0.027 0.000 0.777 371 G HN 0.314 nan 8.290 nan 0.000 0.539 372 T N 1.050 115.598 114.554 -0.010 0.000 2.708 372 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 372 T C 2.253 176.961 174.700 0.013 0.000 1.037 372 T CA 1.193 63.295 62.100 0.003 0.000 1.146 372 T CB -0.277 68.594 68.868 0.006 0.000 0.865 372 T HN 0.123 nan 8.240 nan 0.000 0.435 373 L N 1.498 122.726 121.223 0.009 0.000 1.990 373 L HA -0.104 4.236 4.340 -0.000 0.000 0.213 373 L C 2.278 179.158 176.870 0.016 0.000 1.072 373 L CA 1.928 56.774 54.840 0.010 0.000 0.755 373 L CB -0.762 41.299 42.059 0.003 0.000 0.889 373 L HN 0.270 nan 8.230 nan 0.000 0.432 374 E N -0.743 119.467 120.200 0.017 0.000 2.160 374 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 374 E C 1.907 178.536 176.600 0.048 0.000 0.991 374 E CA 1.141 57.557 56.400 0.026 0.000 0.810 374 E CB -0.085 29.629 29.700 0.023 0.000 0.742 374 E HN 0.556 nan 8.360 nan 0.000 0.466 375 N N 0.749 119.484 118.700 0.058 0.000 2.120 375 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 375 N C 1.466 177.042 175.510 0.109 0.000 1.024 375 N CA 1.053 54.172 53.050 0.115 0.000 0.852 375 N CB -0.082 38.461 38.487 0.093 0.000 1.003 375 N HN 0.147 nan 8.380 nan 0.000 0.424 376 K N 0.459 120.895 120.400 0.061 0.000 2.097 376 K HA 0.021 4.341 4.320 -0.000 0.000 0.206 376 K C 1.979 178.585 176.600 0.009 0.000 1.049 376 K CA 0.938 57.248 56.287 0.038 0.000 0.933 376 K CB -0.141 32.373 32.500 0.024 0.000 0.717 376 K HN 0.188 nan 8.250 nan 0.000 0.442 377 M N 0.595 120.200 119.600 0.008 0.000 2.460 377 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 377 M C 1.631 177.909 176.300 -0.037 0.000 1.071 377 M CA 1.128 56.422 55.300 -0.010 0.000 1.096 377 M CB -0.006 32.594 32.600 0.000 0.000 1.408 377 M HN 0.113 nan 8.290 nan 0.000 0.463 378 L N -0.533 120.666 121.223 -0.040 0.000 2.591 378 L HA 0.054 4.394 4.340 -0.000 0.000 0.228 378 L C 0.415 177.108 176.870 -0.295 0.000 1.133 378 L CA -0.050 54.709 54.840 -0.135 0.000 0.880 378 L CB -0.195 41.833 42.059 -0.053 0.000 1.033 378 L HN 0.409 nan 8.230 nan 0.000 0.450 379 N N -1.118 117.482 118.700 -0.166 0.000 2.815 379 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 379 N C -0.567 174.845 175.510 -0.163 0.000 1.114 379 N CA 0.587 53.544 53.050 -0.156 0.000 0.717 379 N CB -1.423 36.956 38.487 -0.180 0.000 1.074 379 N HN 0.348 nan 8.380 nan 0.000 0.555 380 Y N 0.000 120.300 120.300 0.000 0.000 2.660 380 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 380 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 380 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 380 Y HN 0.000 nan 8.280 nan 0.000 0.758