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 3h1l_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 52.041 52.037 0.006 0.000 0.836 2 A CB 0.000 19.001 19.000 0.001 0.000 0.831 3 P HA -0.012 nan 4.420 nan 0.000 0.210 3 P C 0.230 177.537 177.300 0.011 0.000 1.192 3 P CA 1.054 64.159 63.100 0.008 0.000 0.913 3 P CB -0.446 31.258 31.700 0.007 0.000 0.774 4 N N 0.547 119.255 118.700 0.013 0.000 2.482 4 N HA 0.037 4.777 4.740 -0.000 0.000 0.260 4 N C 0.593 176.118 175.510 0.025 0.000 1.236 4 N CA -0.236 52.824 53.050 0.016 0.000 0.938 4 N CB 0.118 38.613 38.487 0.014 0.000 1.128 4 N HN -0.022 nan 8.380 nan 0.000 0.448 5 I N -0.240 120.350 120.570 0.032 0.000 3.812 5 I HA 0.103 4.273 4.170 -0.000 0.000 0.319 5 I C 1.686 177.843 176.117 0.067 0.000 1.353 5 I CA 0.483 61.818 61.300 0.059 0.000 1.170 5 I CB -1.359 36.681 38.000 0.067 0.000 1.057 5 I HN 0.764 nan 8.210 nan 0.000 0.411 6 R N 1.305 121.827 120.500 0.035 0.000 2.195 6 R HA 0.083 4.423 4.340 -0.000 0.000 0.197 6 R C 1.463 177.773 176.300 0.017 0.000 0.990 6 R CA 0.481 56.589 56.100 0.013 0.000 1.048 6 R CB 0.506 30.806 30.300 0.000 0.000 0.997 6 R HN 0.173 nan 8.270 nan 0.000 0.502 7 K N -0.287 120.129 120.400 0.026 0.000 2.352 7 K HA 0.077 4.397 4.320 -0.000 0.000 0.194 7 K C 1.762 178.384 176.600 0.035 0.000 1.038 7 K CA 0.802 57.103 56.287 0.025 0.000 1.023 7 K CB 0.747 33.258 32.500 0.018 0.000 0.840 7 K HN 0.122 nan 8.250 nan 0.000 0.519 8 S N -0.281 115.449 115.700 0.051 0.000 2.444 8 S HA -0.020 4.450 4.470 -0.000 0.000 0.223 8 S C 0.920 175.573 174.600 0.088 0.000 1.054 8 S CA -0.125 58.105 58.200 0.051 0.000 0.947 8 S CB -0.523 62.696 63.200 0.031 0.000 0.850 8 S HN 0.230 nan 8.310 nan 0.000 0.527 9 H N 4.944 124.009 119.070 -0.007 0.000 3.214 9 H HA 0.079 4.635 4.556 -0.000 0.000 0.291 9 H C -2.012 173.310 175.328 -0.009 0.000 0.926 9 H CA -0.929 55.114 56.048 -0.008 0.000 1.409 9 H CB 0.545 30.302 29.762 -0.009 0.000 1.406 9 H HN 0.105 nan 8.280 nan 0.000 0.561 10 P HA -0.134 nan 4.420 nan 0.000 0.220 10 P C 1.312 178.699 177.300 0.146 0.000 1.144 10 P CA 1.121 64.324 63.100 0.170 0.000 0.800 10 P CB 0.354 32.115 31.700 0.101 0.000 0.772 11 L N -2.257 119.079 121.223 0.188 0.000 2.379 11 L HA 0.066 4.406 4.340 -0.000 0.000 0.190 11 L C 2.260 179.005 176.870 -0.208 0.000 1.111 11 L CA 0.490 55.282 54.840 -0.081 0.000 0.820 11 L CB -1.001 40.975 42.059 -0.138 0.000 1.046 11 L HN -0.155 nan 8.230 nan 0.000 0.485 12 L N 0.708 121.652 121.223 -0.465 0.000 2.189 12 L HA -0.243 4.097 4.340 -0.000 0.000 0.214 12 L C 2.545 179.343 176.870 -0.120 0.000 1.097 12 L CA 1.279 55.946 54.840 -0.288 0.000 0.764 12 L CB -0.650 41.214 42.059 -0.324 0.000 0.900 12 L HN 0.346 nan 8.230 nan 0.000 0.436 13 K N 0.391 120.756 120.400 -0.058 0.000 2.360 13 K HA -0.152 4.168 4.320 -0.000 0.000 0.201 13 K C 1.909 178.498 176.600 -0.018 0.000 1.046 13 K CA 1.105 57.387 56.287 -0.009 0.000 0.945 13 K CB 0.097 32.614 32.500 0.028 0.000 0.750 13 K HN 0.362 nan 8.250 nan 0.000 0.464 14 M N -0.205 119.372 119.600 -0.038 0.000 2.412 14 M HA -0.015 4.465 4.480 -0.000 0.000 0.263 14 M C 1.826 178.101 176.300 -0.042 0.000 1.122 14 M CA 0.610 55.890 55.300 -0.032 0.000 1.179 14 M CB -0.055 32.523 32.600 -0.037 0.000 1.335 14 M HN 0.011 nan 8.290 nan 0.000 0.465 15 I N 1.287 121.817 120.570 -0.067 0.000 2.264 15 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 15 I C 2.092 178.172 176.117 -0.062 0.000 1.111 15 I CA 1.528 62.786 61.300 -0.070 0.000 1.382 15 I CB -0.929 37.020 38.000 -0.086 0.000 1.060 15 I HN 0.380 nan 8.210 nan 0.000 0.418 16 N N 0.452 119.120 118.700 -0.052 0.000 2.250 16 N HA -0.161 4.579 4.740 -0.000 0.000 0.181 16 N C 1.536 177.036 175.510 -0.018 0.000 1.017 16 N CA 1.079 54.109 53.050 -0.033 0.000 0.866 16 N CB -0.181 38.290 38.487 -0.028 0.000 0.985 16 N HN 0.178 nan 8.380 nan 0.000 0.429 17 N N -1.095 117.597 118.700 -0.012 0.000 2.449 17 N HA 0.066 4.806 4.740 -0.000 0.000 0.191 17 N C -0.315 175.205 175.510 0.017 0.000 1.161 17 N CA 0.454 53.505 53.050 0.002 0.000 0.863 17 N CB 0.201 38.695 38.487 0.012 0.000 0.980 17 N HN 0.343 nan 8.380 nan 0.000 0.458 18 S N -1.750 113.955 115.700 0.008 0.000 2.993 18 S HA 0.329 4.799 4.470 -0.000 0.000 0.257 18 S C 0.080 174.629 174.600 -0.084 0.000 0.997 18 S CA -0.494 57.755 58.200 0.082 0.000 1.191 18 S CB 0.284 63.594 63.200 0.182 0.000 1.143 18 S HN 0.079 nan 8.310 nan 0.000 0.655 19 L N 1.050 122.171 121.223 -0.171 0.000 2.416 19 L HA 0.449 4.788 4.340 -0.000 0.000 0.286 19 L C -0.496 176.296 176.870 -0.131 0.000 1.340 19 L CA 0.188 54.791 54.840 -0.394 0.000 0.633 19 L CB 0.361 42.190 42.059 -0.384 0.000 0.934 19 L HN 0.348 nan 8.230 nan 0.000 0.516 20 I N -1.588 119.009 120.570 0.044 0.000 5.084 20 I HA -0.035 4.135 4.170 -0.000 0.000 0.375 20 I C -0.010 176.202 176.117 0.158 0.000 0.777 20 I CA 0.342 61.745 61.300 0.172 0.000 1.615 20 I CB 0.848 38.871 38.000 0.038 0.000 2.957 20 I HN 0.110 nan 8.210 nan 0.000 0.926 21 D N 0.856 121.309 120.400 0.089 0.000 2.527 21 D HA 0.259 4.899 4.640 -0.000 0.000 0.224 21 D C -0.114 176.223 176.300 0.062 0.000 1.217 21 D CA -0.109 53.935 54.000 0.073 0.000 0.819 21 D CB 0.955 41.777 40.800 0.037 0.000 1.061 21 D HN -0.073 nan 8.370 nan 0.000 0.515 22 L N 1.899 123.161 121.223 0.065 0.000 2.462 22 L HA 0.291 4.631 4.340 -0.000 0.000 0.272 22 L C -2.369 174.549 176.870 0.080 0.000 1.166 22 L CA -1.343 53.501 54.840 0.006 0.000 0.880 22 L CB 0.398 42.408 42.059 -0.081 0.000 1.142 22 L HN -0.194 nan 8.230 nan 0.000 0.473 23 P HA 0.263 nan 4.420 nan 0.000 0.275 23 P C -1.364 175.974 177.300 0.063 0.000 1.276 23 P CA -0.007 63.126 63.100 0.054 0.000 0.782 23 P CB 0.835 32.545 31.700 0.017 0.000 0.851 24 A N 5.861 128.762 122.820 0.135 0.000 2.342 24 A HA 0.691 5.011 4.320 -0.000 0.000 0.323 24 A C -2.658 174.980 177.584 0.090 0.000 1.125 24 A CA -2.262 49.836 52.037 0.102 0.000 0.785 24 A CB 0.646 19.761 19.000 0.191 0.000 1.221 24 A HN 0.267 nan 8.150 nan 0.000 0.463 25 P HA 0.035 nan 4.420 nan 0.000 0.265 25 P C 0.950 178.260 177.300 0.017 0.000 1.193 25 P CA 0.331 63.399 63.100 -0.052 0.000 0.765 25 P CB 0.863 32.460 31.700 -0.171 0.000 0.823 26 S N 1.398 117.111 115.700 0.021 0.000 2.515 26 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 26 S C 1.007 175.594 174.600 -0.022 0.000 0.987 26 S CA 0.520 58.729 58.200 0.015 0.000 0.936 26 S CB -0.780 62.381 63.200 -0.064 0.000 0.766 26 S HN 0.569 nan 8.310 nan 0.000 0.528 27 N N 1.881 120.534 118.700 -0.078 0.000 2.328 27 N HA 0.148 4.888 4.740 -0.000 0.000 0.247 27 N C 0.045 175.409 175.510 -0.243 0.000 1.165 27 N CA -0.551 52.427 53.050 -0.120 0.000 0.873 27 N CB -0.387 38.034 38.487 -0.111 0.000 1.125 27 N HN 0.630 nan 8.380 nan 0.000 0.513 28 I N -0.055 120.326 120.570 -0.315 0.000 2.496 28 I HA 0.237 4.407 4.170 -0.000 0.000 0.285 28 I C 0.859 176.836 176.117 -0.234 0.000 1.080 28 I CA -0.855 60.056 61.300 -0.650 0.000 1.404 28 I CB 0.804 38.220 38.000 -0.973 0.000 1.403 28 I HN 0.018 nan 8.210 nan 0.000 0.539 29 S N 4.495 120.110 115.700 -0.142 0.000 2.652 29 S HA 0.494 4.964 4.470 -0.000 0.000 0.267 29 S C 1.308 176.041 174.600 0.223 0.000 1.201 29 S CA -0.227 58.060 58.200 0.145 0.000 0.996 29 S CB 1.295 64.692 63.200 0.329 0.000 1.054 29 S HN 0.848 nan 8.310 nan 0.000 0.561 30 A N -0.770 122.104 122.820 0.091 0.000 2.121 30 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 30 A C 1.407 178.844 177.584 -0.244 0.000 1.154 30 A CA 0.609 52.570 52.037 -0.126 0.000 0.679 30 A CB -1.120 17.718 19.000 -0.270 0.000 0.795 30 A HN 0.875 nan 8.150 nan 0.000 0.458 31 W N -1.787 119.626 121.300 0.189 0.000 2.961 31 W HA 0.038 4.698 4.660 -0.000 0.000 0.240 31 W C 1.531 178.060 176.519 0.018 0.000 1.305 31 W CA -0.372 57.074 57.345 0.168 0.000 1.465 31 W CB -0.142 29.436 29.460 0.196 0.000 1.135 31 W HN 0.479 nan 8.180 nan 0.000 0.688 32 W N -0.498 120.815 121.300 0.022 0.000 3.177 32 W HA 0.041 4.701 4.660 -0.000 0.000 0.309 32 W C 0.687 177.186 176.519 -0.033 0.000 1.224 32 W CA 0.061 57.418 57.345 0.020 0.000 1.718 32 W CB -0.283 29.143 29.460 -0.056 0.000 1.078 32 W HN -0.119 nan 8.180 nan 0.000 0.618 33 N N 0.169 118.818 118.700 -0.086 0.000 2.521 33 N HA -0.074 4.666 4.740 -0.000 0.000 0.188 33 N C 1.009 176.362 175.510 -0.261 0.000 1.146 33 N CA 0.837 53.771 53.050 -0.193 0.000 0.893 33 N CB -0.525 37.769 38.487 -0.322 0.000 0.975 33 N HN -0.064 nan 8.380 nan 0.000 0.451 34 F N -0.112 119.905 119.950 0.112 0.000 2.456 34 F HA 0.218 4.745 4.527 -0.000 0.000 0.298 34 F C 2.349 178.119 175.800 -0.050 0.000 1.104 34 F CA 0.156 58.195 58.000 0.064 0.000 1.435 34 F CB -0.867 38.229 39.000 0.160 0.000 1.078 34 F HN 0.032 nan 8.300 nan 0.000 0.546 35 G N 0.153 109.055 108.800 0.170 0.000 2.459 35 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 35 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 35 G C 1.859 176.744 174.900 -0.025 0.000 1.183 35 G CA 1.378 46.492 45.100 0.024 0.000 0.776 35 G HN 0.427 nan 8.290 nan 0.000 0.552 36 S N 0.720 116.446 115.700 0.043 0.000 2.368 36 S HA 0.010 4.480 4.470 -0.000 0.000 0.225 36 S C 2.384 176.958 174.600 -0.043 0.000 1.030 36 S CA 1.164 59.378 58.200 0.024 0.000 0.999 36 S CB -0.475 62.781 63.200 0.093 0.000 0.844 36 S HN 0.274 nan 8.310 nan 0.000 0.459 37 L N 0.767 121.967 121.223 -0.037 0.000 2.046 37 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 37 L C 2.717 179.458 176.870 -0.215 0.000 1.077 37 L CA 1.149 55.949 54.840 -0.066 0.000 0.747 37 L CB -0.655 41.432 42.059 0.047 0.000 0.896 37 L HN 0.311 nan 8.230 nan 0.000 0.432 38 L N -0.513 120.550 121.223 -0.266 0.000 2.012 38 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 38 L C 2.890 179.450 176.870 -0.517 0.000 1.073 38 L CA 1.301 55.825 54.840 -0.527 0.000 0.748 38 L CB -0.633 41.146 42.059 -0.467 0.000 0.891 38 L HN 0.274 nan 8.230 nan 0.000 0.431 39 A N -0.295 122.359 122.820 -0.277 0.000 1.851 39 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 39 A C 2.265 179.738 177.584 -0.186 0.000 1.195 39 A CA 2.023 53.951 52.037 -0.183 0.000 0.622 39 A CB -1.000 17.946 19.000 -0.090 0.000 0.831 39 A HN 0.204 nan 8.150 nan 0.000 0.444 40 V N -0.709 119.109 119.914 -0.159 0.000 2.324 40 V HA -0.375 3.745 4.120 -0.000 0.000 0.250 40 V C 2.681 178.673 176.094 -0.169 0.000 1.060 40 V CA 2.052 64.278 62.300 -0.124 0.000 1.042 40 V CB -1.376 30.396 31.823 -0.085 0.000 0.650 40 V HN 0.729 nan 8.190 nan 0.000 0.450 41 C N -0.757 118.351 119.300 -0.321 0.000 2.388 41 C HA -0.197 4.263 4.460 -0.000 0.000 0.277 41 C C 2.650 177.520 174.990 -0.200 0.000 1.210 41 C CA 1.416 60.206 59.018 -0.379 0.000 1.743 41 C CB -1.140 26.023 27.740 -0.961 0.000 2.047 41 C HN 0.608 nan 8.230 nan 0.000 0.458 42 L N 0.648 121.732 121.223 -0.232 0.000 2.010 42 L HA -0.237 4.103 4.340 -0.000 0.000 0.219 42 L C 2.369 179.220 176.870 -0.032 0.000 1.077 42 L CA 2.326 57.171 54.840 0.008 0.000 0.773 42 L CB -0.728 41.316 42.059 -0.025 0.000 0.892 42 L HN 0.254 nan 8.230 nan 0.000 0.436 43 M N -1.621 117.945 119.600 -0.056 0.000 2.159 43 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 43 M C 2.175 178.464 176.300 -0.018 0.000 1.063 43 M CA 2.008 57.286 55.300 -0.036 0.000 1.110 43 M CB -1.988 30.593 32.600 -0.032 0.000 1.374 43 M HN 0.280 nan 8.290 nan 0.000 0.411 44 T N 0.294 114.841 114.554 -0.011 0.000 2.777 44 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 44 T C 1.978 176.720 174.700 0.069 0.000 1.040 44 T CA 0.955 63.072 62.100 0.028 0.000 1.141 44 T CB -0.059 68.839 68.868 0.049 0.000 0.868 44 T HN 0.278 nan 8.240 nan 0.000 0.444 45 Q N 0.670 120.510 119.800 0.068 0.000 2.020 45 Q HA 0.030 4.370 4.340 -0.000 0.000 0.202 45 Q C 2.471 178.535 176.000 0.106 0.000 0.982 45 Q CA 1.260 57.130 55.803 0.112 0.000 0.838 45 Q CB -0.693 28.081 28.738 0.061 0.000 0.899 45 Q HN 0.518 nan 8.270 nan 0.000 0.423 46 I N 0.372 120.924 120.570 -0.031 0.000 2.151 46 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 46 I C 2.308 178.375 176.117 -0.084 0.000 1.080 46 I CA 0.822 62.037 61.300 -0.143 0.000 1.339 46 I CB -0.276 37.606 38.000 -0.197 0.000 1.039 46 I HN 0.170 nan 8.210 nan 0.000 0.409 47 L N 0.599 121.806 121.223 -0.026 0.000 1.976 47 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 47 L C 2.824 179.683 176.870 -0.017 0.000 1.071 47 L CA 2.707 57.539 54.840 -0.012 0.000 0.746 47 L CB -1.134 40.926 42.059 0.001 0.000 0.890 47 L HN 0.470 nan 8.230 nan 0.000 0.432 48 T N -3.305 111.263 114.554 0.023 0.000 2.803 48 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 48 T C 1.940 176.550 174.700 -0.150 0.000 1.052 48 T CA 1.035 63.142 62.100 0.010 0.000 1.136 48 T CB -1.469 67.482 68.868 0.138 0.000 0.864 48 T HN 0.435 nan 8.240 nan 0.000 0.467 49 G N 1.853 110.524 108.800 -0.215 0.000 2.433 49 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.216 49 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.216 49 G C 1.510 176.234 174.900 -0.293 0.000 1.186 49 G CA 0.873 45.681 45.100 -0.488 0.000 0.779 49 G HN 0.523 nan 8.290 nan 0.000 0.543 50 L N -0.027 121.072 121.223 -0.207 0.000 1.971 50 L HA -0.139 4.201 4.340 -0.000 0.000 0.215 50 L C 2.963 179.823 176.870 -0.016 0.000 1.072 50 L CA 0.956 55.729 54.840 -0.113 0.000 0.758 50 L CB -0.639 41.400 42.059 -0.032 0.000 0.889 50 L HN 0.173 nan 8.230 nan 0.000 0.433 51 L N -0.642 120.577 121.223 -0.007 0.000 2.064 51 L HA -0.310 4.030 4.340 -0.000 0.000 0.216 51 L C 2.495 179.443 176.870 0.129 0.000 1.077 51 L CA 1.482 56.358 54.840 0.059 0.000 0.766 51 L CB -0.470 41.609 42.059 0.034 0.000 0.890 51 L HN 0.299 nan 8.230 nan 0.000 0.435 52 L N -1.301 119.946 121.223 0.039 0.000 2.095 52 L HA -0.100 4.240 4.340 -0.000 0.000 0.204 52 L C 2.799 179.770 176.870 0.169 0.000 1.080 52 L CA 0.911 55.806 54.840 0.091 0.000 0.759 52 L CB -0.764 41.252 42.059 -0.071 0.000 0.914 52 L HN 0.230 nan 8.230 nan 0.000 0.439 53 A N -0.013 122.891 122.820 0.139 0.000 2.084 53 A HA -0.210 4.110 4.320 -0.000 0.000 0.221 53 A C 2.111 179.843 177.584 0.247 0.000 1.161 53 A CA 1.542 53.771 52.037 0.321 0.000 0.653 53 A CB -0.553 18.672 19.000 0.375 0.000 0.802 53 A HN 0.427 nan 8.150 nan 0.000 0.457 54 M N -1.438 118.225 119.600 0.104 0.000 2.682 54 M HA 0.035 4.515 4.480 -0.000 0.000 0.235 54 M C 0.548 176.580 176.300 -0.446 0.000 1.114 54 M CA 0.799 56.027 55.300 -0.120 0.000 1.053 54 M CB -0.114 32.377 32.600 -0.181 0.000 1.599 54 M HN 0.584 nan 8.290 nan 0.000 0.520 55 H N -3.570 115.573 119.070 0.122 0.000 3.650 55 H HA 0.160 4.715 4.556 -0.000 0.000 0.260 55 H C -0.488 174.899 175.328 0.098 0.000 1.194 55 H CA -0.429 55.683 56.048 0.106 0.000 1.135 55 H CB 0.586 30.436 29.762 0.147 0.000 1.612 55 H HN 0.192 nan 8.280 nan 0.000 0.703 56 Y N 1.450 121.769 120.300 0.033 0.000 2.326 56 Y HA 0.489 5.039 4.550 -0.000 0.000 0.324 56 Y C -0.232 175.545 175.900 -0.205 0.000 1.291 56 Y CA -0.098 57.951 58.100 -0.085 0.000 1.348 56 Y CB 1.245 39.629 38.460 -0.126 0.000 1.294 56 Y HN -0.101 nan 8.280 nan 0.000 0.525 57 T N 4.052 117.930 114.554 -1.127 0.000 3.176 57 T HA 0.443 4.793 4.350 -0.000 0.000 0.337 57 T C -1.001 173.029 174.700 -1.115 0.000 0.957 57 T CA -0.382 61.208 62.100 -0.849 0.000 1.092 57 T CB 0.189 68.774 68.868 -0.472 0.000 1.018 57 T HN 0.814 nan 8.240 nan 0.000 0.473 58 A N 3.419 125.642 122.820 -0.995 0.000 2.770 58 A HA 0.477 4.797 4.320 -0.000 0.000 0.292 58 A C 0.190 177.530 177.584 -0.407 0.000 1.604 58 A CA 0.173 51.841 52.037 -0.615 0.000 1.271 58 A CB -0.639 18.198 19.000 -0.271 0.000 1.075 58 A HN 0.794 nan 8.150 nan 0.000 0.573 59 D N 0.693 120.826 120.400 -0.445 0.000 2.878 59 D HA 0.255 4.895 4.640 -0.000 0.000 0.211 59 D C 1.207 177.267 176.300 -0.400 0.000 1.271 59 D CA 0.262 54.048 54.000 -0.357 0.000 0.845 59 D CB 0.842 41.481 40.800 -0.269 0.000 1.679 59 D HN 0.265 nan 8.370 nan 0.000 0.536 60 T N 0.492 114.769 114.554 -0.461 0.000 2.624 60 T HA -0.269 4.081 4.350 -0.000 0.000 0.268 60 T C 1.807 176.417 174.700 -0.150 0.000 1.041 60 T CA 1.832 63.652 62.100 -0.467 0.000 1.159 60 T CB -0.748 67.976 68.868 -0.240 0.000 0.863 60 T HN 0.451 nan 8.240 nan 0.000 0.434 61 S N 0.517 116.152 115.700 -0.109 0.000 2.660 61 S HA 0.255 4.725 4.470 -0.000 0.000 0.228 61 S C 1.350 175.921 174.600 -0.049 0.000 0.966 61 S CA 0.257 58.429 58.200 -0.047 0.000 0.940 61 S CB -0.596 62.573 63.200 -0.051 0.000 0.773 61 S HN 0.632 nan 8.310 nan 0.000 0.535 62 L N -1.564 119.604 121.223 -0.092 0.000 3.679 62 L HA 0.374 4.714 4.340 -0.000 0.000 0.342 62 L C 2.236 179.036 176.870 -0.117 0.000 1.170 62 L CA 0.512 55.294 54.840 -0.097 0.000 1.221 62 L CB -0.457 41.506 42.059 -0.160 0.000 1.654 62 L HN 0.282 nan 8.230 nan 0.000 0.628 63 A N 0.835 123.572 122.820 -0.139 0.000 1.841 63 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 63 A C 1.939 179.611 177.584 0.146 0.000 1.199 63 A CA 1.949 53.929 52.037 -0.095 0.000 0.621 63 A CB -0.830 18.163 19.000 -0.011 0.000 0.835 63 A HN 0.335 nan 8.150 nan 0.000 0.445 64 F N 2.046 122.071 119.950 0.125 0.000 2.063 64 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 64 F C 2.808 178.665 175.800 0.096 0.000 1.109 64 F CA 2.614 60.694 58.000 0.133 0.000 1.212 64 F CB -0.284 38.796 39.000 0.133 0.000 0.973 64 F HN 0.313 nan 8.300 nan 0.000 0.480 65 S N -0.708 115.160 115.700 0.280 0.000 2.474 65 S HA -0.166 4.304 4.470 -0.000 0.000 0.235 65 S C 2.047 176.695 174.600 0.080 0.000 0.997 65 S CA 0.877 59.182 58.200 0.176 0.000 0.949 65 S CB -1.038 62.261 63.200 0.164 0.000 0.766 65 S HN 0.569 nan 8.310 nan 0.000 0.517 66 S N 1.567 117.287 115.700 0.033 0.000 2.395 66 S HA 0.027 4.497 4.470 -0.000 0.000 0.225 66 S C 1.800 176.474 174.600 0.124 0.000 1.027 66 S CA 0.727 58.944 58.200 0.028 0.000 0.965 66 S CB -0.830 62.322 63.200 -0.080 0.000 0.812 66 S HN 0.364 nan 8.310 nan 0.000 0.482 67 V N 2.662 122.623 119.914 0.079 0.000 2.379 67 V HA -0.015 4.105 4.120 -0.000 0.000 0.245 67 V C 3.187 179.270 176.094 -0.019 0.000 1.044 67 V CA 1.506 63.830 62.300 0.041 0.000 1.036 67 V CB -1.567 30.221 31.823 -0.059 0.000 0.664 67 V HN 0.643 nan 8.190 nan 0.000 0.453 68 A N -0.013 122.748 122.820 -0.098 0.000 1.883 68 A HA -0.305 4.015 4.320 -0.000 0.000 0.217 68 A C 2.299 179.918 177.584 0.058 0.000 1.186 68 A CA 2.127 54.132 52.037 -0.053 0.000 0.624 68 A CB -0.931 18.040 19.000 -0.048 0.000 0.822 68 A HN 0.728 nan 8.150 nan 0.000 0.444 69 H N 0.043 119.114 119.070 0.002 0.000 2.353 69 H HA -0.102 4.454 4.556 -0.000 0.000 0.300 69 H C 1.900 177.229 175.328 0.001 0.000 1.090 69 H CA 2.108 58.165 56.048 0.015 0.000 1.327 69 H CB -0.652 29.125 29.762 0.024 0.000 1.383 69 H HN 0.375 nan 8.280 nan 0.000 0.508 70 T N 0.513 115.157 114.554 0.149 0.000 2.721 70 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 70 T C 2.414 177.063 174.700 -0.085 0.000 1.038 70 T CA 1.572 63.680 62.100 0.013 0.000 1.145 70 T CB -0.566 68.355 68.868 0.087 0.000 0.858 70 T HN 0.481 nan 8.240 nan 0.000 0.459 71 C N 0.765 120.059 119.300 -0.010 0.000 2.544 71 C HA 0.107 4.567 4.460 -0.000 0.000 0.280 71 C C 2.780 177.801 174.990 0.051 0.000 1.295 71 C CA 0.127 59.185 59.018 0.067 0.000 1.702 71 C CB -0.827 26.982 27.740 0.115 0.000 2.090 71 C HN 0.528 nan 8.230 nan 0.000 0.493 72 R N 1.301 121.793 120.500 -0.013 0.000 2.189 72 R HA -0.009 4.331 4.340 -0.000 0.000 0.218 72 R C 1.467 177.705 176.300 -0.103 0.000 1.074 72 R CA 1.066 57.145 56.100 -0.034 0.000 0.991 72 R CB -0.137 30.152 30.300 -0.018 0.000 0.883 72 R HN 0.622 nan 8.270 nan 0.000 0.457 73 N N -0.494 118.061 118.700 -0.241 0.000 2.606 73 N HA 0.037 4.777 4.740 -0.000 0.000 0.208 73 N C 0.045 175.393 175.510 -0.271 0.000 1.046 73 N CA 0.162 53.031 53.050 -0.301 0.000 0.891 73 N CB 0.327 38.495 38.487 -0.531 0.000 1.344 73 N HN -0.145 nan 8.380 nan 0.000 0.437 74 V N 4.068 123.772 119.914 -0.350 0.000 2.557 74 V HA -0.069 4.051 4.120 -0.000 0.000 0.301 74 V C 0.772 176.754 176.094 -0.188 0.000 1.026 74 V CA 0.233 62.358 62.300 -0.293 0.000 1.137 74 V CB 0.015 31.564 31.823 -0.457 0.000 0.917 74 V HN 0.222 nan 8.190 nan 0.000 0.484 75 Q N 4.686 124.394 119.800 -0.152 0.000 2.247 75 Q HA 0.010 4.350 4.340 -0.000 0.000 0.288 75 Q C 0.255 176.151 176.000 -0.173 0.000 1.079 75 Q CA 0.354 56.038 55.803 -0.199 0.000 0.932 75 Q CB -0.069 28.589 28.738 -0.133 0.000 1.133 75 Q HN 0.823 nan 8.270 nan 0.000 0.377 76 Y N 0.266 120.495 120.300 -0.119 0.000 4.753 76 Y HA -0.344 4.206 4.550 -0.000 0.000 0.232 76 Y C 1.547 177.168 175.900 -0.465 0.000 1.029 76 Y CA 0.175 58.033 58.100 -0.402 0.000 1.996 76 Y CB -1.641 36.633 38.460 -0.310 0.000 1.602 76 Y HN 0.905 nan 8.280 nan 0.000 0.621 77 G N 0.858 109.551 108.800 -0.178 0.000 2.421 77 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 77 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 77 G C 1.326 176.164 174.900 -0.103 0.000 1.171 77 G CA 1.049 46.065 45.100 -0.140 0.000 0.775 77 G HN 0.800 nan 8.290 nan 0.000 0.543 78 W N 0.781 122.079 121.300 -0.005 0.000 2.325 78 W HA -0.104 4.556 4.660 0.000 0.000 0.299 78 W C 1.779 178.330 176.519 0.054 0.000 1.215 78 W CA 0.956 58.315 57.345 0.023 0.000 1.244 78 W CB -1.147 28.322 29.460 0.015 0.000 1.140 78 W HN 0.208 nan 8.180 nan 0.000 0.523 79 L N 1.718 122.329 121.223 -1.020 0.000 2.056 79 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 79 L C 2.562 179.224 176.870 -0.346 0.000 1.078 79 L CA 1.808 56.063 54.840 -0.975 0.000 0.749 79 L CB -0.986 40.279 42.059 -1.325 0.000 0.901 79 L HN -0.066 nan 8.230 nan 0.000 0.433 80 I N -0.910 119.498 120.570 -0.270 0.000 2.252 80 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 80 I C 2.658 178.780 176.117 0.010 0.000 1.102 80 I CA 0.781 62.018 61.300 -0.105 0.000 1.385 80 I CB -0.501 37.447 38.000 -0.086 0.000 1.064 80 I HN 0.290 nan 8.210 nan 0.000 0.414 81 R N 1.664 122.179 120.500 0.026 0.000 2.080 81 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 81 R C 1.808 178.208 176.300 0.167 0.000 1.137 81 R CA 1.962 58.125 56.100 0.106 0.000 0.943 81 R CB -1.080 29.287 30.300 0.111 0.000 0.846 81 R HN 0.501 nan 8.270 nan 0.000 0.431 82 N N 0.236 119.031 118.700 0.158 0.000 2.000 82 N HA -0.209 4.531 4.740 -0.000 0.000 0.198 82 N C 2.062 177.693 175.510 0.202 0.000 1.057 82 N CA 1.761 54.928 53.050 0.195 0.000 0.858 82 N CB -0.340 38.266 38.487 0.197 0.000 1.057 82 N HN 0.108 nan 8.380 nan 0.000 0.423 83 L N 0.218 121.509 121.223 0.113 0.000 2.064 83 L HA -0.297 4.043 4.340 -0.000 0.000 0.216 83 L C 2.515 179.575 176.870 0.316 0.000 1.077 83 L CA 1.515 56.449 54.840 0.157 0.000 0.766 83 L CB -0.673 41.399 42.059 0.022 0.000 0.890 83 L HN 0.373 nan 8.230 nan 0.000 0.435 84 H N -0.536 118.627 119.070 0.155 0.000 2.321 84 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 84 H C 2.107 177.550 175.328 0.190 0.000 1.087 84 H CA 1.619 57.758 56.048 0.150 0.000 1.319 84 H CB 0.029 29.849 29.762 0.096 0.000 1.379 84 H HN 0.318 nan 8.280 nan 0.000 0.501 85 A N 0.096 123.057 122.820 0.235 0.000 1.898 85 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 85 A C 2.152 179.889 177.584 0.255 0.000 1.181 85 A CA 1.815 53.977 52.037 0.208 0.000 0.620 85 A CB -0.524 18.622 19.000 0.242 0.000 0.819 85 A HN 0.632 nan 8.150 nan 0.000 0.442 86 N N -0.348 118.568 118.700 0.361 0.000 2.409 86 N HA 0.030 4.770 4.740 -0.000 0.000 0.179 86 N C 1.688 177.441 175.510 0.405 0.000 1.032 86 N CA 0.768 54.120 53.050 0.504 0.000 0.898 86 N CB -0.185 38.719 38.487 0.694 0.000 0.971 86 N HN 0.467 nan 8.380 nan 0.000 0.441 87 G N 0.501 109.471 108.800 0.283 0.000 2.422 87 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 87 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 87 G C 1.563 176.483 174.900 0.033 0.000 1.140 87 G CA 0.744 45.840 45.100 -0.007 0.000 0.775 87 G HN 0.359 nan 8.290 nan 0.000 0.545 88 A N 0.798 123.638 122.820 0.033 0.000 1.933 88 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 88 A C 2.697 180.302 177.584 0.034 0.000 1.175 88 A CA 2.283 54.294 52.037 -0.043 0.000 0.628 88 A CB -0.466 18.516 19.000 -0.030 0.000 0.814 88 A HN 0.325 nan 8.150 nan 0.000 0.444 89 S N -0.923 114.902 115.700 0.209 0.000 2.335 89 S HA -0.023 4.447 4.470 -0.000 0.000 0.217 89 S C 1.562 176.319 174.600 0.262 0.000 1.032 89 S CA 1.183 59.599 58.200 0.360 0.000 0.985 89 S CB -0.597 62.978 63.200 0.625 0.000 0.896 89 S HN 0.509 nan 8.310 nan 0.000 0.445 90 F N 0.909 120.893 119.950 0.057 0.000 2.287 90 F HA -0.076 4.451 4.527 -0.000 0.000 0.301 90 F C 1.887 177.639 175.800 -0.081 0.000 1.069 90 F CA 0.669 58.620 58.000 -0.082 0.000 1.372 90 F CB -0.421 38.287 39.000 -0.486 0.000 1.056 90 F HN 0.149 nan 8.300 nan 0.000 0.523 91 F N -0.573 119.292 119.950 -0.141 0.000 2.113 91 F HA -0.147 4.380 4.527 -0.000 0.000 0.297 91 F C 2.104 177.631 175.800 -0.454 0.000 1.103 91 F CA 1.297 59.104 58.000 -0.322 0.000 1.248 91 F CB -0.969 37.761 39.000 -0.451 0.000 0.999 91 F HN -0.112 nan 8.300 nan 0.000 0.475 92 F N 0.227 120.050 119.950 -0.211 0.000 2.134 92 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 92 F C 2.379 177.947 175.800 -0.385 0.000 1.097 92 F CA 1.503 59.158 58.000 -0.574 0.000 1.264 92 F CB -0.672 37.766 39.000 -0.937 0.000 1.001 92 F HN -0.096 nan 8.300 nan 0.000 0.479 93 I N -0.814 119.881 120.570 0.209 0.000 2.069 93 I HA -0.422 3.748 4.170 -0.000 0.000 0.237 93 I C 2.524 178.656 176.117 0.024 0.000 1.053 93 I CA 1.480 62.930 61.300 0.251 0.000 1.311 93 I CB -0.886 37.140 38.000 0.043 0.000 1.030 93 I HN 0.220 nan 8.210 nan 0.000 0.398 94 C N 0.493 119.748 119.300 -0.074 0.000 2.401 94 C HA -0.218 4.242 4.460 -0.000 0.000 0.276 94 C C 2.794 177.665 174.990 -0.198 0.000 1.233 94 C CA 0.895 59.798 59.018 -0.191 0.000 1.753 94 C CB -0.887 26.806 27.740 -0.078 0.000 2.029 94 C HN 0.514 nan 8.230 nan 0.000 0.478 95 I N -0.480 119.977 120.570 -0.187 0.000 2.493 95 I HA -0.151 4.019 4.170 -0.000 0.000 0.254 95 I C 2.000 178.096 176.117 -0.036 0.000 1.160 95 I CA 1.508 62.709 61.300 -0.165 0.000 1.445 95 I CB -0.179 37.629 38.000 -0.320 0.000 1.086 95 I HN 0.181 nan 8.210 nan 0.000 0.433 96 F N 0.776 120.727 119.950 0.002 0.000 2.163 96 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 96 F C 2.201 177.993 175.800 -0.014 0.000 1.094 96 F CA 1.208 59.217 58.000 0.015 0.000 1.290 96 F CB -0.919 38.119 39.000 0.063 0.000 1.017 96 F HN -0.012 nan 8.300 nan 0.000 0.483 97 L N -1.165 120.093 121.223 0.059 0.000 2.056 97 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 97 L C 2.463 179.387 176.870 0.090 0.000 1.078 97 L CA 1.589 56.409 54.840 -0.033 0.000 0.749 97 L CB -1.054 40.606 42.059 -0.666 0.000 0.901 97 L HN 0.138 nan 8.230 nan 0.000 0.433 98 H N 0.570 119.597 119.070 -0.073 0.000 2.390 98 H HA -0.178 4.378 4.556 -0.000 0.000 0.298 98 H C 2.131 177.521 175.328 0.103 0.000 1.106 98 H CA 1.893 58.002 56.048 0.102 0.000 1.297 98 H CB 0.012 29.814 29.762 0.065 0.000 1.375 98 H HN 0.222 nan 8.280 nan 0.000 0.509 99 I N -0.728 119.928 120.570 0.143 0.000 2.233 99 I HA -0.122 4.048 4.170 -0.000 0.000 0.243 99 I C 2.792 179.020 176.117 0.185 0.000 1.093 99 I CA 0.955 62.327 61.300 0.120 0.000 1.380 99 I CB -0.748 37.336 38.000 0.141 0.000 1.067 99 I HN 0.439 nan 8.210 nan 0.000 0.413 100 G N 1.319 110.227 108.800 0.180 0.000 2.514 100 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 100 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 100 G C 1.784 176.792 174.900 0.179 0.000 1.198 100 G CA 0.777 46.005 45.100 0.214 0.000 0.780 100 G HN 0.174 nan 8.290 nan 0.000 0.565 101 R N 1.277 121.841 120.500 0.106 0.000 2.133 101 R HA -0.148 4.192 4.340 -0.000 0.000 0.245 101 R C 2.686 179.014 176.300 0.048 0.000 1.137 101 R CA 2.527 58.652 56.100 0.041 0.000 0.947 101 R CB -1.486 28.806 30.300 -0.013 0.000 0.865 101 R HN 0.319 nan 8.270 nan 0.000 0.437 102 G N 1.251 110.060 108.800 0.014 0.000 2.440 102 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 102 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 102 G C 1.553 176.552 174.900 0.165 0.000 1.154 102 G CA 0.831 45.989 45.100 0.096 0.000 0.767 102 G HN 0.376 nan 8.290 nan 0.000 0.552 103 L N -0.632 120.747 121.223 0.261 0.000 2.005 103 L HA 0.047 4.387 4.340 -0.000 0.000 0.207 103 L C 2.516 179.416 176.870 0.050 0.000 1.072 103 L CA 1.757 56.739 54.840 0.236 0.000 0.744 103 L CB -0.855 41.368 42.059 0.273 0.000 0.895 103 L HN 0.336 nan 8.230 nan 0.000 0.433 104 Y N -1.373 118.748 120.300 -0.298 0.000 2.333 104 Y HA -0.234 4.316 4.550 -0.000 0.000 0.290 104 Y C 0.952 176.435 175.900 -0.695 0.000 1.144 104 Y CA 1.528 59.110 58.100 -0.863 0.000 1.228 104 Y CB -0.036 37.570 38.460 -1.422 0.000 0.985 104 Y HN 0.314 nan 8.280 nan 0.000 0.542 105 Y N -0.411 119.758 120.300 -0.218 0.000 2.681 105 Y HA 0.337 4.887 4.550 -0.000 0.000 0.267 105 Y C 1.359 177.026 175.900 -0.389 0.000 1.166 105 Y CA -0.242 57.725 58.100 -0.221 0.000 1.209 105 Y CB 0.492 38.965 38.460 0.022 0.000 1.161 105 Y HN 0.082 nan 8.280 nan 0.000 0.534 106 G N 0.348 108.859 108.800 -0.481 0.000 2.395 106 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.300 106 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.300 106 G C 0.999 175.203 174.900 -1.159 0.000 0.998 106 G CA 0.911 45.275 45.100 -1.227 0.000 1.046 106 G HN 0.423 nan 8.290 nan 0.000 0.513 107 S N -0.799 114.436 115.700 -0.774 0.000 2.496 107 S HA 0.009 4.479 4.470 -0.000 0.000 0.224 107 S C 1.864 176.159 174.600 -0.507 0.000 0.996 107 S CA 1.200 59.071 58.200 -0.548 0.000 0.927 107 S CB -0.242 62.835 63.200 -0.205 0.000 0.774 107 S HN 0.889 nan 8.310 nan 0.000 0.524 108 Y N 0.700 120.732 120.300 -0.447 0.000 2.716 108 Y HA 0.187 4.737 4.550 -0.000 0.000 0.302 108 Y C 1.322 176.905 175.900 -0.527 0.000 1.160 108 Y CA -0.003 57.648 58.100 -0.749 0.000 1.362 108 Y CB -1.056 36.366 38.460 -1.731 0.000 0.988 108 Y HN 0.142 nan 8.280 nan 0.000 0.546 109 L N -0.613 120.246 121.223 -0.606 0.000 2.552 109 L HA -0.067 4.273 4.340 -0.000 0.000 0.227 109 L C 0.415 177.240 176.870 -0.074 0.000 1.146 109 L CA 0.330 54.945 54.840 -0.375 0.000 0.858 109 L CB -0.308 41.436 42.059 -0.525 0.000 0.969 109 L HN 0.251 nan 8.230 nan 0.000 0.451 110 Y N 0.705 120.929 120.300 -0.126 0.000 2.960 110 Y HA 0.097 4.647 4.550 -0.000 0.000 0.393 110 Y C 1.481 177.388 175.900 0.012 0.000 1.118 110 Y CA -1.123 56.957 58.100 -0.033 0.000 1.850 110 Y CB -0.979 37.485 38.460 0.007 0.000 1.827 110 Y HN 0.071 nan 8.280 nan 0.000 0.463 111 K N 0.166 120.636 120.400 0.116 0.000 2.091 111 K HA -0.371 3.949 4.320 -0.000 0.000 0.225 111 K C 1.437 178.085 176.600 0.080 0.000 1.028 111 K CA 2.754 59.086 56.287 0.074 0.000 0.965 111 K CB 0.007 32.506 32.500 -0.002 0.000 0.786 111 K HN 0.434 nan 8.250 nan 0.000 0.459 112 E N -0.311 119.819 120.200 -0.116 0.000 2.072 112 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 112 E C 2.079 178.508 176.600 -0.286 0.000 0.985 112 E CA 1.706 57.836 56.400 -0.450 0.000 0.801 112 E CB -0.270 28.689 29.700 -1.236 0.000 0.750 112 E HN 0.303 nan 8.360 nan 0.000 0.452 113 T N 0.731 115.240 114.554 -0.076 0.000 2.759 113 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 113 T C 1.226 176.084 174.700 0.263 0.000 1.042 113 T CA 1.193 63.340 62.100 0.078 0.000 1.140 113 T CB -0.305 68.605 68.868 0.070 0.000 0.864 113 T HN 0.397 nan 8.240 nan 0.000 0.455 114 W N 2.569 123.932 121.300 0.105 0.000 2.380 114 W HA -0.114 4.546 4.660 -0.000 0.000 0.317 114 W C 1.808 178.418 176.519 0.152 0.000 1.196 114 W CA 0.866 58.297 57.345 0.142 0.000 1.307 114 W CB -0.516 29.000 29.460 0.094 0.000 1.157 114 W HN 0.199 nan 8.180 nan 0.000 0.483 115 N N 0.330 119.201 118.700 0.285 0.000 2.149 115 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 115 N C 1.788 177.411 175.510 0.189 0.000 1.019 115 N CA 2.916 56.151 53.050 0.307 0.000 0.857 115 N CB -1.010 37.659 38.487 0.303 0.000 0.997 115 N HN 0.311 nan 8.380 nan 0.000 0.426 116 T N -1.909 112.728 114.554 0.139 0.000 2.788 116 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 116 T C 2.114 176.816 174.700 0.004 0.000 1.044 116 T CA 1.361 63.548 62.100 0.145 0.000 1.139 116 T CB -0.869 68.170 68.868 0.286 0.000 0.867 116 T HN 0.188 nan 8.240 nan 0.000 0.454 117 G N 1.432 110.204 108.800 -0.048 0.000 2.459 117 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 117 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 117 G C 1.671 176.365 174.900 -0.344 0.000 1.183 117 G CA 1.099 46.015 45.100 -0.307 0.000 0.776 117 G HN 0.480 nan 8.290 nan 0.000 0.552 118 V N 1.653 121.303 119.914 -0.440 0.000 2.282 118 V HA -0.206 3.914 4.120 -0.000 0.000 0.249 118 V C 2.832 178.787 176.094 -0.232 0.000 1.057 118 V CA 1.371 63.384 62.300 -0.478 0.000 1.032 118 V CB -0.439 30.887 31.823 -0.827 0.000 0.645 118 V HN 0.292 nan 8.190 nan 0.000 0.447 119 I N -0.490 120.052 120.570 -0.048 0.000 2.163 119 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 119 I C 2.437 178.528 176.117 -0.043 0.000 1.085 119 I CA 1.869 63.197 61.300 0.046 0.000 1.347 119 I CB -1.035 37.028 38.000 0.106 0.000 1.044 119 I HN 0.298 nan 8.210 nan 0.000 0.408 120 L N -0.154 121.002 121.223 -0.112 0.000 1.990 120 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 120 L C 2.647 179.414 176.870 -0.171 0.000 1.072 120 L CA 1.189 55.936 54.840 -0.155 0.000 0.755 120 L CB -0.644 41.270 42.059 -0.242 0.000 0.889 120 L HN 0.221 nan 8.230 nan 0.000 0.432 121 L N -0.294 120.817 121.223 -0.186 0.000 1.990 121 L HA -0.263 4.077 4.340 -0.000 0.000 0.213 121 L C 2.375 179.195 176.870 -0.084 0.000 1.072 121 L CA 1.816 56.557 54.840 -0.166 0.000 0.755 121 L CB -0.470 41.505 42.059 -0.141 0.000 0.889 121 L HN 0.112 nan 8.230 nan 0.000 0.432 122 L N -1.285 119.911 121.223 -0.044 0.000 2.043 122 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 122 L C 2.384 179.263 176.870 0.015 0.000 1.075 122 L CA 1.968 56.820 54.840 0.020 0.000 0.752 122 L CB -1.103 40.983 42.059 0.044 0.000 0.891 122 L HN 0.341 nan 8.230 nan 0.000 0.432 123 T N 0.150 114.687 114.554 -0.027 0.000 2.708 123 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 123 T C 1.804 176.445 174.700 -0.099 0.000 1.037 123 T CA 1.462 63.536 62.100 -0.043 0.000 1.146 123 T CB -0.289 68.544 68.868 -0.059 0.000 0.865 123 T HN 0.153 nan 8.240 nan 0.000 0.435 124 L N 0.755 121.852 121.223 -0.210 0.000 2.042 124 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 124 L C 2.272 179.029 176.870 -0.189 0.000 1.076 124 L CA 1.735 56.333 54.840 -0.404 0.000 0.749 124 L CB -0.700 40.917 42.059 -0.736 0.000 0.893 124 L HN 0.263 nan 8.230 nan 0.000 0.432 125 M N -0.931 118.692 119.600 0.039 0.000 2.059 125 M HA -0.220 4.260 4.480 -0.000 0.000 0.259 125 M C 2.337 178.840 176.300 0.339 0.000 1.072 125 M CA 2.046 57.585 55.300 0.397 0.000 1.117 125 M CB -0.615 32.235 32.600 0.417 0.000 1.320 125 M HN 0.468 nan 8.290 nan 0.000 0.408 126 A N -0.003 122.923 122.820 0.177 0.000 1.892 126 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 126 A C 2.145 179.835 177.584 0.177 0.000 1.188 126 A CA 2.562 54.705 52.037 0.176 0.000 0.631 126 A CB -1.362 17.701 19.000 0.105 0.000 0.822 126 A HN 0.526 nan 8.150 nan 0.000 0.447 127 T N 0.360 114.970 114.554 0.092 0.000 2.595 127 T HA -0.095 4.255 4.350 -0.000 0.000 0.264 127 T C 2.233 177.049 174.700 0.192 0.000 1.058 127 T CA 2.089 64.249 62.100 0.100 0.000 1.166 127 T CB -0.691 68.137 68.868 -0.068 0.000 0.863 127 T HN 0.682 nan 8.240 nan 0.000 0.415 128 A N 0.949 123.859 122.820 0.151 0.000 2.032 128 A HA -0.083 4.237 4.320 -0.000 0.000 0.221 128 A C 1.981 179.772 177.584 0.344 0.000 1.165 128 A CA 1.504 53.661 52.037 0.201 0.000 0.645 128 A CB -0.903 18.203 19.000 0.178 0.000 0.807 128 A HN 0.490 nan 8.150 nan 0.000 0.453 129 F N 1.340 121.435 119.950 0.242 0.000 2.039 129 F HA -0.139 4.388 4.527 -0.000 0.000 0.294 129 F C 2.356 178.233 175.800 0.128 0.000 1.130 129 F CA 2.102 60.219 58.000 0.195 0.000 1.189 129 F CB -0.936 38.076 39.000 0.020 0.000 0.983 129 F HN 0.136 nan 8.300 nan 0.000 0.471 130 V N -0.125 119.473 119.914 -0.527 0.000 2.594 130 V HA -0.042 4.078 4.120 -0.000 0.000 0.253 130 V C 2.430 178.278 176.094 -0.410 0.000 1.069 130 V CA 1.829 63.726 62.300 -0.672 0.000 1.082 130 V CB -2.123 29.351 31.823 -0.582 0.000 0.680 130 V HN 0.442 nan 8.190 nan 0.000 0.469 131 G N -0.828 107.669 108.800 -0.504 0.000 2.421 131 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.216 131 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.216 131 G C 1.494 176.273 174.900 -0.201 0.000 1.171 131 G CA 1.110 45.727 45.100 -0.805 0.000 0.775 131 G HN 0.631 nan 8.290 nan 0.000 0.543 132 Y N 1.185 121.396 120.300 -0.148 0.000 2.384 132 Y HA -0.076 4.474 4.550 -0.000 0.000 0.289 132 Y C 2.546 178.448 175.900 0.003 0.000 1.152 132 Y CA 1.005 59.098 58.100 -0.012 0.000 1.258 132 Y CB 0.078 38.601 38.460 0.105 0.000 0.979 132 Y HN 0.064 nan 8.280 nan 0.000 0.549 133 V N -0.333 119.561 119.914 -0.034 0.000 2.878 133 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 133 V C 2.275 178.508 176.094 0.232 0.000 1.075 133 V CA 1.045 63.383 62.300 0.062 0.000 1.096 133 V CB -0.440 31.504 31.823 0.201 0.000 0.724 133 V HN 0.363 nan 8.190 nan 0.000 0.467 134 L N 0.493 121.784 121.223 0.113 0.000 2.043 134 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 134 L C -0.224 176.801 176.870 0.259 0.000 1.075 134 L CA 1.774 56.694 54.840 0.134 0.000 0.752 134 L CB -2.066 39.830 42.059 -0.272 0.000 0.891 134 L HN 0.376 nan 8.230 nan 0.000 0.432 135 P HA -0.193 nan 4.420 nan 0.000 0.234 135 P C 0.079 177.612 177.300 0.387 0.000 1.167 135 P CA 0.458 63.663 63.100 0.175 0.000 0.763 135 P CB -0.116 31.573 31.700 -0.019 0.000 0.835 136 W N -0.012 121.345 121.300 0.095 0.000 6.562 136 W HA -0.168 4.492 4.660 -0.000 0.000 0.418 136 W C 0.127 176.750 176.519 0.173 0.000 1.645 136 W CA 0.078 57.494 57.345 0.119 0.000 1.086 136 W CB -1.165 28.380 29.460 0.141 0.000 2.865 136 W HN -0.004 nan 8.180 nan 0.000 1.517 137 G N 0.608 109.447 108.800 0.065 0.000 2.671 137 G HA2 0.205 4.165 3.960 -0.000 0.000 0.275 137 G HA3 0.205 4.165 3.960 -0.000 0.000 0.275 137 G C 0.459 175.285 174.900 -0.123 0.000 1.368 137 G CA -0.074 45.055 45.100 0.048 0.000 1.044 137 G HN 0.212 nan 8.290 nan 0.000 0.543 138 Q N -1.058 118.723 119.800 -0.031 0.000 2.079 138 Q HA -0.054 4.286 4.340 -0.000 0.000 0.200 138 Q C 2.688 178.766 176.000 0.131 0.000 0.974 138 Q CA 1.080 56.914 55.803 0.052 0.000 0.840 138 Q CB -0.186 28.627 28.738 0.125 0.000 0.898 138 Q HN 0.392 nan 8.270 nan 0.000 0.430 139 M N -0.132 119.497 119.600 0.049 0.000 2.123 139 M HA -0.062 4.418 4.480 -0.000 0.000 0.263 139 M C 2.246 178.506 176.300 -0.066 0.000 1.069 139 M CA 0.987 56.334 55.300 0.078 0.000 1.133 139 M CB -1.161 31.498 32.600 0.099 0.000 1.356 139 M HN 0.004 nan 8.290 nan 0.000 0.415 140 S N 0.762 116.273 115.700 -0.316 0.000 2.380 140 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 140 S C 1.779 176.214 174.600 -0.275 0.000 1.050 140 S CA 1.879 59.900 58.200 -0.299 0.000 1.100 140 S CB -0.664 62.405 63.200 -0.219 0.000 0.984 140 S HN 0.430 nan 8.310 nan 0.000 0.434 141 F N 0.382 119.940 119.950 -0.654 0.000 2.051 141 F HA -0.101 4.426 4.527 -0.000 0.000 0.296 141 F C 1.938 177.328 175.800 -0.683 0.000 1.122 141 F CA 1.527 58.958 58.000 -0.948 0.000 1.201 141 F CB -0.460 37.786 39.000 -1.255 0.000 0.978 141 F HN 0.250 nan 8.300 nan 0.000 0.472 142 W N 0.258 121.603 121.300 0.076 0.000 2.465 142 W HA 0.033 4.693 4.660 -0.000 0.000 0.268 142 W C 2.536 179.070 176.519 0.026 0.000 1.242 142 W CA 0.878 58.258 57.345 0.058 0.000 1.248 142 W CB -1.066 28.456 29.460 0.103 0.000 1.118 142 W HN 0.136 nan 8.180 nan 0.000 0.587 143 G N 0.436 109.365 108.800 0.217 0.000 2.414 143 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 143 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 143 G C 1.707 176.820 174.900 0.355 0.000 1.188 143 G CA 1.401 46.686 45.100 0.308 0.000 0.783 143 G HN 0.262 nan 8.290 nan 0.000 0.537 144 A N 0.254 123.242 122.820 0.281 0.000 1.917 144 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 144 A C 2.517 180.218 177.584 0.195 0.000 1.182 144 A CA 2.673 54.910 52.037 0.333 0.000 0.633 144 A CB -1.105 17.892 19.000 -0.006 0.000 0.819 144 A HN 0.325 nan 8.150 nan 0.000 0.448 145 T N -0.549 113.946 114.554 -0.097 0.000 2.708 145 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 145 T C 1.914 176.757 174.700 0.239 0.000 1.037 145 T CA 1.685 63.773 62.100 -0.020 0.000 1.146 145 T CB -0.425 68.366 68.868 -0.128 0.000 0.865 145 T HN 0.189 nan 8.240 nan 0.000 0.435 146 V N 1.309 121.341 119.914 0.196 0.000 2.244 146 V HA -0.090 4.030 4.120 -0.000 0.000 0.244 146 V C 2.425 178.550 176.094 0.051 0.000 1.042 146 V CA 1.422 63.801 62.300 0.133 0.000 1.006 146 V CB -0.622 31.251 31.823 0.084 0.000 0.641 146 V HN 0.451 nan 8.190 nan 0.000 0.446 147 I N 1.201 121.770 120.570 -0.001 0.000 2.208 147 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 147 I C 2.647 178.747 176.117 -0.028 0.000 1.097 147 I CA 2.186 63.397 61.300 -0.149 0.000 1.363 147 I CB -0.787 36.947 38.000 -0.443 0.000 1.051 147 I HN 0.512 nan 8.210 nan 0.000 0.413 148 T N -2.419 112.294 114.554 0.265 0.000 2.962 148 T HA -0.141 4.209 4.350 -0.000 0.000 0.270 148 T C 1.476 176.261 174.700 0.142 0.000 1.088 148 T CA 1.393 63.706 62.100 0.355 0.000 1.127 148 T CB -0.716 68.523 68.868 0.618 0.000 0.883 148 T HN 0.359 nan 8.240 nan 0.000 0.493 149 N N 0.413 119.191 118.700 0.129 0.000 2.459 149 N HA 0.181 4.921 4.740 -0.000 0.000 0.181 149 N C 1.632 177.072 175.510 -0.117 0.000 1.046 149 N CA 0.113 53.182 53.050 0.033 0.000 0.904 149 N CB -0.384 38.189 38.487 0.143 0.000 0.964 149 N HN 0.318 nan 8.380 nan 0.000 0.444 150 L N -0.403 120.678 121.223 -0.238 0.000 2.043 150 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 150 L C 1.352 177.990 176.870 -0.385 0.000 1.075 150 L CA 1.308 55.931 54.840 -0.362 0.000 0.752 150 L CB -0.494 41.245 42.059 -0.534 0.000 0.891 150 L HN 0.266 nan 8.230 nan 0.000 0.432 151 F N -0.195 119.688 119.950 -0.111 0.000 2.333 151 F HA -0.224 4.303 4.527 -0.000 0.000 0.300 151 F C 2.810 178.501 175.800 -0.181 0.000 1.083 151 F CA 1.042 58.961 58.000 -0.135 0.000 1.395 151 F CB -0.701 38.207 39.000 -0.153 0.000 1.056 151 F HN 0.195 nan 8.300 nan 0.000 0.529 152 S N 0.331 115.960 115.700 -0.118 0.000 2.493 152 S HA -0.145 4.325 4.470 -0.000 0.000 0.243 152 S C 1.965 176.473 174.600 -0.152 0.000 0.991 152 S CA 0.685 58.730 58.200 -0.259 0.000 0.957 152 S CB -0.638 62.328 63.200 -0.391 0.000 0.756 152 S HN 0.292 nan 8.310 nan 0.000 0.521 153 A N 0.918 123.676 122.820 -0.103 0.000 2.167 153 A HA 0.376 4.696 4.320 -0.000 0.000 0.214 153 A C 0.893 178.442 177.584 -0.057 0.000 1.151 153 A CA 0.017 52.009 52.037 -0.075 0.000 0.735 153 A CB -0.523 18.428 19.000 -0.082 0.000 0.802 153 A HN 0.634 nan 8.150 nan 0.000 0.467 154 I N 2.152 122.699 120.570 -0.040 0.000 2.474 154 I HA 0.187 4.357 4.170 -0.000 0.000 0.287 154 I C -2.008 174.073 176.117 -0.061 0.000 1.048 154 I CA -2.123 59.155 61.300 -0.037 0.000 1.383 154 I CB 1.150 39.154 38.000 0.006 0.000 1.412 154 I HN 0.109 nan 8.210 nan 0.000 0.531 155 P HA 0.096 nan 4.420 nan 0.000 0.275 155 P C -0.242 176.947 177.300 -0.184 0.000 1.227 155 P CA 0.455 63.395 63.100 -0.266 0.000 0.781 155 P CB 0.924 32.316 31.700 -0.512 0.000 0.906 156 Y N -0.231 120.077 120.300 0.012 0.000 2.834 156 Y HA -0.429 4.121 4.550 -0.000 0.000 0.470 156 Y C 2.176 178.073 175.900 -0.004 0.000 1.173 156 Y CA 0.716 58.817 58.100 0.002 0.000 2.645 156 Y CB -2.006 36.450 38.460 -0.006 0.000 1.180 156 Y HN 0.337 nan 8.280 nan 0.000 0.618 157 I N -0.428 120.248 120.570 0.177 0.000 2.039 157 I HA -0.045 4.125 4.170 -0.000 0.000 0.233 157 I C 2.228 178.344 176.117 -0.003 0.000 1.040 157 I CA 2.016 63.334 61.300 0.030 0.000 1.308 157 I CB -1.462 36.517 38.000 -0.035 0.000 1.035 157 I HN 0.761 nan 8.210 nan 0.000 0.392 158 G N 1.224 110.010 108.800 -0.023 0.000 2.860 158 G HA2 -0.463 3.497 3.960 -0.000 0.000 0.347 158 G HA3 -0.463 3.497 3.960 -0.000 0.000 0.347 158 G C 1.295 176.126 174.900 -0.116 0.000 1.146 158 G CA 1.564 46.632 45.100 -0.053 0.000 1.064 158 G HN 0.751 nan 8.290 nan 0.000 0.857 159 H N 0.544 119.564 119.070 -0.082 0.000 2.325 159 H HA -0.155 4.401 4.556 -0.000 0.000 0.293 159 H C 2.989 178.217 175.328 -0.167 0.000 1.106 159 H CA 2.284 58.262 56.048 -0.116 0.000 1.247 159 H CB -0.836 28.879 29.762 -0.078 0.000 1.359 159 H HN 0.508 nan 8.280 nan 0.000 0.488 160 T N 1.439 115.966 114.554 -0.045 0.000 2.597 160 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 160 T C 2.450 176.898 174.700 -0.419 0.000 1.053 160 T CA 1.377 63.371 62.100 -0.176 0.000 1.165 160 T CB -0.609 68.147 68.868 -0.186 0.000 0.863 160 T HN 0.181 nan 8.240 nan 0.000 0.427 161 L N 0.703 121.635 121.223 -0.485 0.000 2.129 161 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 161 L C 2.531 179.120 176.870 -0.468 0.000 1.087 161 L CA 0.847 55.296 54.840 -0.653 0.000 0.757 161 L CB -0.469 41.284 42.059 -0.510 0.000 0.896 161 L HN 0.174 nan 8.230 nan 0.000 0.434 162 V N -0.577 119.114 119.914 -0.371 0.000 2.453 162 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 162 V C 2.409 178.200 176.094 -0.505 0.000 1.048 162 V CA 1.831 63.813 62.300 -0.529 0.000 1.049 162 V CB -0.481 30.932 31.823 -0.683 0.000 0.672 162 V HN 0.550 nan 8.190 nan 0.000 0.457 163 E N -0.457 119.622 120.200 -0.202 0.000 2.058 163 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 163 E C 2.067 178.777 176.600 0.184 0.000 0.997 163 E CA 2.055 58.512 56.400 0.095 0.000 0.801 163 E CB -0.173 29.671 29.700 0.240 0.000 0.746 163 E HN 0.618 nan 8.360 nan 0.000 0.450 164 W N 0.613 121.901 121.300 -0.020 0.000 2.309 164 W HA -0.111 4.549 4.660 -0.000 0.000 0.326 164 W C 2.761 179.298 176.519 0.030 0.000 1.222 164 W CA 1.162 58.504 57.345 -0.004 0.000 1.237 164 W CB -1.572 27.867 29.460 -0.035 0.000 1.180 164 W HN 0.286 nan 8.180 nan 0.000 0.456 165 A N -0.274 122.704 122.820 0.263 0.000 1.984 165 A HA -0.277 4.043 4.320 -0.000 0.000 0.224 165 A C 1.846 179.654 177.584 0.375 0.000 1.256 165 A CA 2.805 54.996 52.037 0.257 0.000 0.679 165 A CB -1.410 17.660 19.000 0.117 0.000 0.829 165 A HN 0.449 nan 8.150 nan 0.000 0.483 166 W N -2.821 118.564 121.300 0.142 0.000 2.588 166 W HA 0.383 5.043 4.660 -0.000 0.000 0.277 166 W C 1.927 178.460 176.519 0.024 0.000 1.221 166 W CA 0.640 58.014 57.345 0.048 0.000 1.355 166 W CB -1.212 28.291 29.460 0.072 0.000 1.083 166 W HN 0.847 nan 8.180 nan 0.000 0.581 167 G N -0.122 108.852 108.800 0.289 0.000 2.176 167 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.253 167 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.253 167 G C 0.525 175.458 174.900 0.055 0.000 0.979 167 G CA 0.537 45.721 45.100 0.139 0.000 0.641 167 G HN 0.640 nan 8.290 nan 0.000 0.530 168 G N -1.648 107.227 108.800 0.125 0.000 3.003 168 G HA2 0.594 4.554 3.960 -0.000 0.000 0.243 168 G HA3 0.594 4.554 3.960 -0.000 0.000 0.243 168 G C -0.316 174.659 174.900 0.125 0.000 1.176 168 G CA -0.269 44.809 45.100 -0.038 0.000 0.812 168 G HN 0.383 nan 8.290 nan 0.000 0.584 169 F N 1.796 121.913 119.950 0.277 0.000 2.805 169 F HA 0.486 5.013 4.527 -0.000 0.000 0.317 169 F C 0.454 176.472 175.800 0.362 0.000 1.146 169 F CA 0.043 58.246 58.000 0.338 0.000 1.265 169 F CB 1.046 40.170 39.000 0.207 0.000 0.992 169 F HN 0.519 nan 8.300 nan 0.000 0.511 170 S N -1.357 114.600 115.700 0.428 0.000 2.754 170 S HA 0.159 4.629 4.470 -0.000 0.000 0.302 170 S C -0.836 173.456 174.600 -0.513 0.000 0.922 170 S CA -1.219 56.843 58.200 -0.229 0.000 0.822 170 S CB 0.032 63.217 63.200 -0.026 0.000 1.020 170 S HN -0.136 nan 8.310 nan 0.000 0.475 171 V N 3.086 122.279 119.914 -1.203 0.000 2.872 171 V HA 0.287 4.407 4.120 -0.000 0.000 0.302 171 V C 0.645 176.591 176.094 -0.247 0.000 1.166 171 V CA 1.454 63.236 62.300 -0.863 0.000 1.298 171 V CB 0.266 31.434 31.823 -1.091 0.000 0.894 171 V HN 1.071 nan 8.190 nan 0.000 0.509 172 D N 2.183 122.525 120.400 -0.097 0.000 2.879 172 D HA 0.089 4.729 4.640 -0.000 0.000 0.346 172 D C 0.715 176.953 176.300 -0.104 0.000 1.390 172 D CA -0.416 53.598 54.000 0.024 0.000 0.838 172 D CB 0.790 41.590 40.800 -0.001 0.000 1.416 172 D HN 0.311 nan 8.370 nan 0.000 0.493 173 N N 0.354 118.969 118.700 -0.142 0.000 2.073 173 N HA -0.130 4.610 4.740 -0.000 0.000 0.199 173 N C -1.196 174.196 175.510 -0.197 0.000 1.023 173 N CA 3.047 55.955 53.050 -0.236 0.000 0.880 173 N CB -0.506 37.880 38.487 -0.168 0.000 1.052 173 N HN 0.270 nan 8.380 nan 0.000 0.449 174 P HA -0.154 nan 4.420 nan 0.000 0.216 174 P C 0.944 178.192 177.300 -0.086 0.000 1.150 174 P CA 1.738 64.795 63.100 -0.070 0.000 0.843 174 P CB -0.269 31.416 31.700 -0.025 0.000 0.787 175 T N 0.775 115.242 114.554 -0.146 0.000 2.708 175 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 175 T C 1.876 176.313 174.700 -0.439 0.000 1.037 175 T CA 1.132 63.052 62.100 -0.301 0.000 1.146 175 T CB -0.989 67.670 68.868 -0.348 0.000 0.865 175 T HN 0.015 nan 8.240 nan 0.000 0.435 176 L N 2.000 122.972 121.223 -0.419 0.000 2.042 176 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 176 L C 2.691 179.527 176.870 -0.057 0.000 1.076 176 L CA 2.407 57.018 54.840 -0.382 0.000 0.749 176 L CB -1.367 40.216 42.059 -0.792 0.000 0.893 176 L HN 0.489 nan 8.230 nan 0.000 0.432 177 T N -1.990 112.532 114.554 -0.052 0.000 2.857 177 T HA -0.190 4.160 4.350 -0.000 0.000 0.266 177 T C 1.874 176.697 174.700 0.205 0.000 1.048 177 T CA 0.982 63.141 62.100 0.099 0.000 1.139 177 T CB -0.617 68.269 68.868 0.030 0.000 0.874 177 T HN 0.610 nan 8.240 nan 0.000 0.455 178 R N -0.707 119.888 120.500 0.159 0.000 2.307 178 R HA 0.150 4.490 4.340 -0.000 0.000 0.199 178 R C 1.584 178.130 176.300 0.410 0.000 1.000 178 R CA 0.451 56.688 56.100 0.228 0.000 1.023 178 R CB -0.544 29.869 30.300 0.188 0.000 0.908 178 R HN 0.288 nan 8.270 nan 0.000 0.473 179 F N 0.673 120.709 119.950 0.144 0.000 2.220 179 F HA 0.110 4.637 4.527 -0.000 0.000 0.290 179 F C 1.966 177.887 175.800 0.202 0.000 1.080 179 F CA -0.477 57.608 58.000 0.141 0.000 1.318 179 F CB -0.849 38.211 39.000 0.101 0.000 1.063 179 F HN -0.084 nan 8.300 nan 0.000 0.498 180 F N 0.694 120.837 119.950 0.321 0.000 2.161 180 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 180 F C 2.250 178.235 175.800 0.309 0.000 1.089 180 F CA 1.612 59.793 58.000 0.302 0.000 1.282 180 F CB -0.256 38.948 39.000 0.339 0.000 1.010 180 F HN -0.073 nan 8.300 nan 0.000 0.485 181 A N 0.578 123.468 122.820 0.116 0.000 1.877 181 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 181 A C 2.067 179.665 177.584 0.024 0.000 1.186 181 A CA 1.593 53.614 52.037 -0.026 0.000 0.620 181 A CB -1.211 17.823 19.000 0.056 0.000 0.822 181 A HN 0.440 nan 8.150 nan 0.000 0.443 182 L N -0.518 120.767 121.223 0.103 0.000 2.012 182 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 182 L C 2.321 179.239 176.870 0.080 0.000 1.073 182 L CA 2.717 57.608 54.840 0.086 0.000 0.748 182 L CB -1.492 40.614 42.059 0.078 0.000 0.891 182 L HN 0.674 nan 8.230 nan 0.000 0.431 183 H N -1.493 117.564 119.070 -0.022 0.000 2.321 183 H HA -0.238 4.318 4.556 -0.000 0.000 0.300 183 H C 2.131 177.426 175.328 -0.055 0.000 1.087 183 H CA 2.168 58.186 56.048 -0.051 0.000 1.319 183 H CB -0.544 29.203 29.762 -0.025 0.000 1.379 183 H HN 0.329 nan 8.280 nan 0.000 0.501 184 F N -0.462 119.341 119.950 -0.245 0.000 2.120 184 F HA -0.236 4.291 4.527 -0.000 0.000 0.300 184 F C 2.245 177.996 175.800 -0.083 0.000 1.095 184 F CA 1.214 59.051 58.000 -0.271 0.000 1.249 184 F CB -0.135 38.617 39.000 -0.414 0.000 0.995 184 F HN 0.309 nan 8.300 nan 0.000 0.480 185 L N 0.317 121.696 121.223 0.260 0.000 2.007 185 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 185 L C 2.106 179.080 176.870 0.172 0.000 1.073 185 L CA 1.625 56.626 54.840 0.269 0.000 0.744 185 L CB -1.052 41.086 42.059 0.132 0.000 0.898 185 L HN 0.163 nan 8.230 nan 0.000 0.435 186 L N -0.150 121.092 121.223 0.032 0.000 2.030 186 L HA -0.277 4.063 4.340 -0.000 0.000 0.222 186 L C 0.022 176.825 176.870 -0.112 0.000 1.082 186 L CA 2.093 56.915 54.840 -0.030 0.000 0.785 186 L CB -2.343 39.686 42.059 -0.051 0.000 0.895 186 L HN 0.255 nan 8.230 nan 0.000 0.439 187 P HA -0.224 nan 4.420 nan 0.000 0.218 187 P C 1.486 178.567 177.300 -0.364 0.000 1.152 187 P CA 1.751 64.608 63.100 -0.404 0.000 0.857 187 P CB -0.084 31.232 31.700 -0.640 0.000 0.787 188 F N -0.720 119.197 119.950 -0.055 0.000 2.163 188 F HA -0.079 4.448 4.527 -0.000 0.000 0.297 188 F C 2.483 178.268 175.800 -0.024 0.000 1.094 188 F CA 0.974 58.958 58.000 -0.027 0.000 1.290 188 F CB -1.238 37.761 39.000 -0.003 0.000 1.017 188 F HN -0.137 nan 8.300 nan 0.000 0.483 189 A N 0.522 123.424 122.820 0.136 0.000 1.978 189 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 189 A C 2.212 179.811 177.584 0.026 0.000 1.170 189 A CA 1.475 53.556 52.037 0.073 0.000 0.636 189 A CB -1.043 17.988 19.000 0.051 0.000 0.810 189 A HN 0.410 nan 8.150 nan 0.000 0.448 190 I N -0.421 120.135 120.570 -0.022 0.000 2.090 190 I HA -0.312 3.858 4.170 -0.000 0.000 0.236 190 I C 3.034 179.138 176.117 -0.022 0.000 1.064 190 I CA 1.210 62.479 61.300 -0.052 0.000 1.324 190 I CB -0.497 37.439 38.000 -0.108 0.000 1.044 190 I HN 0.368 nan 8.210 nan 0.000 0.399 191 A N 0.859 123.669 122.820 -0.017 0.000 1.958 191 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 191 A C 2.338 179.940 177.584 0.030 0.000 1.178 191 A CA 2.226 54.269 52.037 0.010 0.000 0.642 191 A CB -1.541 17.480 19.000 0.035 0.000 0.816 191 A HN 0.556 nan 8.150 nan 0.000 0.453 192 G N 0.051 108.879 108.800 0.048 0.000 2.453 192 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 192 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 192 G C 1.520 176.440 174.900 0.033 0.000 1.201 192 G CA 1.105 46.231 45.100 0.043 0.000 0.784 192 G HN 0.500 nan 8.290 nan 0.000 0.545 193 I N 0.802 121.393 120.570 0.035 0.000 2.226 193 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 193 I C 2.959 179.112 176.117 0.061 0.000 1.100 193 I CA 1.430 62.761 61.300 0.051 0.000 1.374 193 I CB -0.878 37.145 38.000 0.039 0.000 1.057 193 I HN 0.097 nan 8.210 nan 0.000 0.413 194 T N 1.661 116.230 114.554 0.025 0.000 2.680 194 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 194 T C 1.948 176.697 174.700 0.080 0.000 1.033 194 T CA 1.473 63.596 62.100 0.038 0.000 1.152 194 T CB -0.206 68.664 68.868 0.002 0.000 0.859 194 T HN 0.160 nan 8.240 nan 0.000 0.452 195 I N 0.799 121.388 120.570 0.033 0.000 2.208 195 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 195 I C 2.324 178.430 176.117 -0.018 0.000 1.097 195 I CA 1.279 62.575 61.300 -0.007 0.000 1.363 195 I CB -1.102 36.883 38.000 -0.024 0.000 1.051 195 I HN 0.344 nan 8.210 nan 0.000 0.413 196 I N -0.326 120.262 120.570 0.029 0.000 2.202 196 I HA -0.324 3.846 4.170 -0.000 0.000 0.242 196 I C 2.651 178.871 176.117 0.172 0.000 1.091 196 I CA 1.237 62.549 61.300 0.021 0.000 1.368 196 I CB -0.749 37.310 38.000 0.099 0.000 1.058 196 I HN 0.237 nan 8.210 nan 0.000 0.410 197 H N 1.799 120.955 119.070 0.143 0.000 2.255 197 H HA -0.224 4.332 4.556 -0.000 0.000 0.290 197 H C 2.128 177.536 175.328 0.134 0.000 1.087 197 H CA 2.083 58.241 56.048 0.183 0.000 1.213 197 H CB -0.428 29.397 29.762 0.106 0.000 1.349 197 H HN 0.170 nan 8.280 nan 0.000 0.487 198 L N -0.751 120.521 121.223 0.081 0.000 2.265 198 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 198 L C 2.370 179.050 176.870 -0.316 0.000 1.117 198 L CA 1.438 56.215 54.840 -0.104 0.000 0.782 198 L CB -0.321 41.679 42.059 -0.098 0.000 0.914 198 L HN 0.401 nan 8.230 nan 0.000 0.441 199 T N -0.967 113.442 114.554 -0.242 0.000 2.894 199 T HA -0.060 4.290 4.350 -0.000 0.000 0.258 199 T C 1.562 176.145 174.700 -0.194 0.000 1.043 199 T CA 0.869 62.772 62.100 -0.329 0.000 1.141 199 T CB -0.086 68.585 68.868 -0.327 0.000 0.873 199 T HN 0.076 nan 8.240 nan 0.000 0.449 200 F N 1.185 121.081 119.950 -0.089 0.000 2.134 200 F HA 0.002 4.529 4.527 -0.000 0.000 0.299 200 F C 2.039 177.777 175.800 -0.104 0.000 1.097 200 F CA 0.490 58.451 58.000 -0.065 0.000 1.264 200 F CB -0.901 38.082 39.000 -0.028 0.000 1.001 200 F HN 0.078 nan 8.300 nan 0.000 0.479 201 L N 0.365 121.640 121.223 0.087 0.000 1.941 201 L HA -0.332 4.008 4.340 -0.000 0.000 0.224 201 L C 2.400 179.296 176.870 0.045 0.000 1.081 201 L CA 2.205 57.042 54.840 -0.004 0.000 0.784 201 L CB -1.417 40.671 42.059 0.048 0.000 0.894 201 L HN 0.285 nan 8.230 nan 0.000 0.436 202 H N -0.986 118.043 119.070 -0.067 0.000 2.505 202 H HA -0.208 4.348 4.556 -0.000 0.000 0.295 202 H C 1.932 177.220 175.328 -0.068 0.000 1.121 202 H CA 0.900 56.911 56.048 -0.061 0.000 1.217 202 H CB 0.047 29.778 29.762 -0.051 0.000 1.357 202 H HN 0.534 nan 8.280 nan 0.000 0.533 203 E N 0.383 120.614 120.200 0.053 0.000 2.085 203 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 203 E C 2.493 179.068 176.600 -0.042 0.000 0.994 203 E CA 1.535 57.940 56.400 0.008 0.000 0.801 203 E CB -0.090 29.623 29.700 0.022 0.000 0.743 203 E HN 0.592 nan 8.360 nan 0.000 0.453 204 S N -0.983 114.635 115.700 -0.137 0.000 2.460 204 S HA 0.338 4.808 4.470 -0.000 0.000 0.226 204 S C 1.127 175.659 174.600 -0.114 0.000 1.057 204 S CA 0.460 58.545 58.200 -0.191 0.000 0.948 204 S CB 0.597 63.483 63.200 -0.523 0.000 0.822 204 S HN 0.407 nan 8.310 nan 0.000 0.512 205 G N 0.526 109.252 108.800 -0.124 0.000 2.541 205 G HA2 0.080 4.040 3.960 -0.000 0.000 0.686 205 G HA3 0.080 4.040 3.960 -0.000 0.000 0.686 205 G C -0.591 174.367 174.900 0.097 0.000 1.286 205 G CA -0.515 44.575 45.100 -0.018 0.000 0.894 205 G HN 0.516 nan 8.290 nan 0.000 0.575 206 S N -0.439 115.344 115.700 0.139 0.000 2.593 206 S HA 0.399 4.869 4.470 -0.000 0.000 0.269 206 S C 0.921 175.689 174.600 0.281 0.000 1.334 206 S CA 0.003 58.365 58.200 0.270 0.000 1.015 206 S CB 1.015 64.316 63.200 0.169 0.000 0.912 206 S HN 0.778 nan 8.310 nan 0.000 0.541 207 N N 0.446 119.356 118.700 0.350 0.000 2.447 207 N HA 0.365 5.105 4.740 -0.000 0.000 0.271 207 N C -0.684 174.801 175.510 -0.043 0.000 1.226 207 N CA -0.599 52.538 53.050 0.144 0.000 0.980 207 N CB 0.545 39.062 38.487 0.051 0.000 1.206 207 N HN 0.806 nan 8.380 nan 0.000 0.558 208 N N -1.137 117.464 118.700 -0.165 0.000 2.525 208 N HA 0.418 5.158 4.740 -0.000 0.000 0.270 208 N C -2.650 172.673 175.510 -0.310 0.000 1.321 208 N CA -1.183 51.562 53.050 -0.508 0.000 0.797 208 N CB 2.061 40.327 38.487 -0.368 0.000 1.529 208 N HN 0.131 nan 8.380 nan 0.000 0.491 209 P HA -0.170 nan 4.420 nan 0.000 0.216 209 P C 0.891 178.252 177.300 0.101 0.000 1.157 209 P CA 1.477 64.611 63.100 0.057 0.000 0.880 209 P CB 0.120 31.859 31.700 0.065 0.000 0.791 210 L N -2.794 118.404 121.223 -0.043 0.000 2.465 210 L HA 0.081 4.421 4.340 -0.000 0.000 0.224 210 L C 1.451 178.250 176.870 -0.120 0.000 1.145 210 L CA 0.796 55.563 54.840 -0.123 0.000 0.834 210 L CB -1.422 40.645 42.059 0.014 0.000 0.944 210 L HN 0.148 nan 8.230 nan 0.000 0.451 211 G N 1.954 110.715 108.800 -0.066 0.000 2.273 211 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.280 211 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.280 211 G C 0.084 174.960 174.900 -0.039 0.000 1.047 211 G CA 0.674 45.733 45.100 -0.068 0.000 0.869 211 G HN 0.551 nan 8.290 nan 0.000 0.502 212 I N -3.666 116.895 120.570 -0.015 0.000 2.769 212 I HA 0.772 4.942 4.170 -0.000 0.000 0.298 212 I C 0.362 176.481 176.117 0.003 0.000 1.128 212 I CA -1.174 60.132 61.300 0.010 0.000 1.031 212 I CB 2.010 40.037 38.000 0.046 0.000 1.235 212 I HN 0.014 nan 8.210 nan 0.000 0.423 213 S N 2.485 118.191 115.700 0.011 0.000 2.784 213 S HA -0.008 4.462 4.470 -0.000 0.000 0.322 213 S C 1.021 175.626 174.600 0.008 0.000 1.234 213 S CA 0.416 58.624 58.200 0.014 0.000 1.064 213 S CB -0.006 63.206 63.200 0.020 0.000 0.787 213 S HN 0.807 nan 8.310 nan 0.000 0.506 214 S N 2.841 118.543 115.700 0.003 0.000 2.573 214 S HA 0.194 4.664 4.470 -0.000 0.000 0.244 214 S C 0.375 174.979 174.600 0.007 0.000 0.984 214 S CA -0.606 57.591 58.200 -0.005 0.000 1.001 214 S CB 0.264 63.447 63.200 -0.028 0.000 0.788 214 S HN 0.641 nan 8.310 nan 0.000 0.456 215 D N 2.638 123.046 120.400 0.013 0.000 2.224 215 D HA -0.051 4.589 4.640 -0.000 0.000 0.205 215 D C 1.943 178.252 176.300 0.015 0.000 0.965 215 D CA 1.219 55.229 54.000 0.017 0.000 0.852 215 D CB -0.212 40.599 40.800 0.018 0.000 0.947 215 D HN 0.620 nan 8.370 nan 0.000 0.494 216 S N -0.661 115.046 115.700 0.013 0.000 2.515 216 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 216 S C 0.536 175.143 174.600 0.010 0.000 0.987 216 S CA 0.271 58.478 58.200 0.012 0.000 0.936 216 S CB 0.361 63.567 63.200 0.011 0.000 0.766 216 S HN 0.005 nan 8.310 nan 0.000 0.528 217 D N 0.758 121.165 120.400 0.010 0.000 2.752 217 D HA 0.271 4.911 4.640 -0.000 0.000 0.242 217 D C -1.016 175.296 176.300 0.020 0.000 1.295 217 D CA -0.259 53.747 54.000 0.010 0.000 0.846 217 D CB 0.359 41.157 40.800 -0.003 0.000 1.454 217 D HN -0.040 nan 8.370 nan 0.000 0.535 218 K N 1.087 121.509 120.400 0.037 0.000 2.139 218 K HA 0.694 5.014 4.320 -0.000 0.000 0.243 218 K C 0.463 177.124 176.600 0.102 0.000 0.983 218 K CA -0.760 55.564 56.287 0.062 0.000 0.890 218 K CB 2.013 34.546 32.500 0.056 0.000 1.090 218 K HN 0.479 nan 8.250 nan 0.000 0.445 219 I N -1.883 118.786 120.570 0.166 0.000 2.894 219 I HA 0.424 4.594 4.170 -0.000 0.000 0.302 219 I C -2.685 173.585 176.117 0.255 0.000 1.188 219 I CA -2.774 58.674 61.300 0.246 0.000 1.014 219 I CB 2.561 40.788 38.000 0.378 0.000 1.242 219 I HN 0.250 nan 8.210 nan 0.000 0.430 220 P HA 0.010 nan 4.420 nan 0.000 0.270 220 P C 0.642 178.068 177.300 0.209 0.000 1.242 220 P CA 0.130 63.312 63.100 0.138 0.000 0.768 220 P CB 0.608 32.319 31.700 0.019 0.000 0.820 221 F N 4.382 124.446 119.950 0.190 0.000 2.082 221 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 221 F C 1.135 177.064 175.800 0.215 0.000 1.091 221 F CA 1.776 59.951 58.000 0.292 0.000 1.230 221 F CB -0.531 38.596 39.000 0.211 0.000 0.983 221 F HN 0.441 nan 8.300 nan 0.000 0.485 222 H N 1.134 120.355 119.070 0.251 0.000 2.458 222 H HA 0.285 4.841 4.556 -0.000 0.000 0.330 222 H C -1.939 173.291 175.328 -0.162 0.000 1.111 222 H CA -2.301 53.791 56.048 0.075 0.000 1.245 222 H CB 1.515 31.407 29.762 0.218 0.000 1.456 222 H HN -0.119 nan 8.280 nan 0.000 0.488 223 P HA -0.030 nan 4.420 nan 0.000 0.261 223 P C 0.535 177.567 177.300 -0.447 0.000 1.268 223 P CA 0.480 63.049 63.100 -0.884 0.000 0.833 223 P CB 0.262 31.373 31.700 -0.982 0.000 1.231 224 Y N 0.074 120.092 120.300 -0.470 0.000 2.014 224 Y HA -0.249 4.301 4.550 -0.000 0.000 0.270 224 Y C 2.366 177.821 175.900 -0.741 0.000 1.145 224 Y CA 1.259 58.976 58.100 -0.639 0.000 1.106 224 Y CB -1.161 36.829 38.460 -0.782 0.000 0.968 224 Y HN -0.110 nan 8.280 nan 0.000 0.484 225 Y N -0.220 119.890 120.300 -0.316 0.000 2.519 225 Y HA -0.149 4.401 4.550 -0.000 0.000 0.287 225 Y C 2.633 178.125 175.900 -0.680 0.000 1.128 225 Y CA 0.514 58.285 58.100 -0.549 0.000 1.282 225 Y CB -0.218 37.835 38.460 -0.679 0.000 1.027 225 Y HN 0.156 nan 8.280 nan 0.000 0.551 226 S N -0.414 114.930 115.700 -0.592 0.000 2.357 226 S HA -0.188 4.282 4.470 -0.000 0.000 0.221 226 S C 1.756 176.364 174.600 0.012 0.000 1.031 226 S CA 0.935 59.074 58.200 -0.100 0.000 0.982 226 S CB -1.077 62.285 63.200 0.271 0.000 0.853 226 S HN 0.383 nan 8.310 nan 0.000 0.458 227 F N 2.206 122.071 119.950 -0.141 0.000 2.186 227 F HA 0.100 4.627 4.527 -0.000 0.000 0.299 227 F C 2.672 178.426 175.800 -0.076 0.000 1.090 227 F CA 1.321 59.266 58.000 -0.091 0.000 1.307 227 F CB -0.159 38.770 39.000 -0.119 0.000 1.019 227 F HN 0.159 nan 8.300 nan 0.000 0.489 228 K N 0.290 120.741 120.400 0.086 0.000 2.147 228 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 228 K C 1.275 177.900 176.600 0.041 0.000 1.049 228 K CA 1.855 58.169 56.287 0.045 0.000 0.936 228 K CB -0.075 32.449 32.500 0.040 0.000 0.722 228 K HN 0.108 nan 8.250 nan 0.000 0.446 229 D N 0.370 120.799 120.400 0.048 0.000 2.194 229 D HA -0.065 4.575 4.640 -0.000 0.000 0.204 229 D C 1.741 178.051 176.300 0.017 0.000 0.964 229 D CA 0.529 54.560 54.000 0.052 0.000 0.846 229 D CB 0.099 40.975 40.800 0.127 0.000 0.962 229 D HN 0.141 nan 8.370 nan 0.000 0.490 230 I N 0.668 121.231 120.570 -0.012 0.000 2.226 230 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 230 I C 2.314 178.412 176.117 -0.032 0.000 1.100 230 I CA 0.721 61.991 61.300 -0.051 0.000 1.374 230 I CB -0.820 37.093 38.000 -0.145 0.000 1.057 230 I HN 0.087 nan 8.210 nan 0.000 0.413 231 L N 1.514 122.727 121.223 -0.016 0.000 2.027 231 L HA -0.030 4.310 4.340 -0.000 0.000 0.206 231 L C 2.388 179.251 176.870 -0.011 0.000 1.074 231 L CA 2.206 57.043 54.840 -0.005 0.000 0.745 231 L CB -1.279 40.788 42.059 0.013 0.000 0.898 231 L HN 0.200 nan 8.230 nan 0.000 0.433 232 G N -0.645 108.143 108.800 -0.020 0.000 2.498 232 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 232 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 232 G C 1.541 176.427 174.900 -0.024 0.000 1.119 232 G CA 0.997 46.070 45.100 -0.046 0.000 0.766 232 G HN 0.431 nan 8.290 nan 0.000 0.552 233 L N 1.177 122.393 121.223 -0.011 0.000 2.049 233 L HA 0.042 4.382 4.340 -0.000 0.000 0.203 233 L C 3.067 179.941 176.870 0.007 0.000 1.074 233 L CA 2.399 57.239 54.840 -0.001 0.000 0.749 233 L CB -0.832 41.222 42.059 -0.008 0.000 0.907 233 L HN 0.226 nan 8.230 nan 0.000 0.439 234 T N -1.848 112.705 114.554 -0.002 0.000 2.996 234 T HA -0.148 4.202 4.350 -0.000 0.000 0.271 234 T C 1.819 176.528 174.700 0.016 0.000 1.126 234 T CA 1.505 63.606 62.100 0.001 0.000 1.103 234 T CB -0.548 68.316 68.868 -0.006 0.000 0.870 234 T HN 0.334 nan 8.240 nan 0.000 0.528 235 L N -0.318 120.919 121.223 0.023 0.000 2.121 235 L HA 0.223 4.563 4.340 -0.000 0.000 0.200 235 L C 2.892 179.807 176.870 0.075 0.000 1.077 235 L CA 0.878 55.743 54.840 0.042 0.000 0.766 235 L CB -0.558 41.519 42.059 0.030 0.000 0.931 235 L HN 0.194 nan 8.230 nan 0.000 0.452 236 M N 0.102 119.757 119.600 0.090 0.000 2.106 236 M HA -0.267 4.213 4.480 -0.000 0.000 0.259 236 M C 2.305 178.650 176.300 0.075 0.000 1.068 236 M CA 1.955 57.344 55.300 0.148 0.000 1.100 236 M CB -0.112 32.585 32.600 0.162 0.000 1.351 236 M HN 0.198 nan 8.290 nan 0.000 0.404 237 L N 0.429 121.682 121.223 0.050 0.000 2.127 237 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 237 L C 2.259 179.117 176.870 -0.019 0.000 1.089 237 L CA 1.922 56.781 54.840 0.031 0.000 0.757 237 L CB -0.924 41.141 42.059 0.009 0.000 0.899 237 L HN 0.341 nan 8.230 nan 0.000 0.434 238 T N 0.335 114.899 114.554 0.015 0.000 2.708 238 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 238 T C -0.627 174.106 174.700 0.054 0.000 1.037 238 T CA 1.752 63.867 62.100 0.026 0.000 1.146 238 T CB -1.015 67.884 68.868 0.052 0.000 0.865 238 T HN 0.359 nan 8.240 nan 0.000 0.435 239 P HA 0.032 nan 4.420 nan 0.000 0.224 239 P C 1.479 178.885 177.300 0.178 0.000 1.157 239 P CA 0.693 63.921 63.100 0.213 0.000 0.799 239 P CB -0.226 31.675 31.700 0.335 0.000 0.809 240 F N 1.159 120.816 119.950 -0.488 0.000 2.102 240 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 240 F C 2.011 177.601 175.800 -0.350 0.000 1.105 240 F CA 1.032 58.353 58.000 -1.131 0.000 1.239 240 F CB -0.288 37.881 39.000 -1.386 0.000 0.991 240 F HN -0.285 nan 8.300 nan 0.000 0.474 241 L N -0.512 120.499 121.223 -0.354 0.000 2.179 241 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 241 L C 2.323 179.088 176.870 -0.175 0.000 1.096 241 L CA 1.247 55.864 54.840 -0.372 0.000 0.779 241 L CB -1.080 40.785 42.059 -0.323 0.000 0.922 241 L HN 0.129 nan 8.230 nan 0.000 0.443 242 T N 0.472 115.018 114.554 -0.014 0.000 2.833 242 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 242 T C 1.828 176.659 174.700 0.218 0.000 1.054 242 T CA 1.138 63.334 62.100 0.160 0.000 1.135 242 T CB -0.064 68.966 68.868 0.270 0.000 0.869 242 T HN 0.056 nan 8.240 nan 0.000 0.466 243 L N 1.162 122.508 121.223 0.205 0.000 2.007 243 L HA 0.220 4.560 4.340 -0.000 0.000 0.205 243 L C 2.654 179.647 176.870 0.205 0.000 1.073 243 L CA 1.805 56.807 54.840 0.270 0.000 0.744 243 L CB -1.007 41.305 42.059 0.422 0.000 0.898 243 L HN 0.197 nan 8.230 nan 0.000 0.435 244 A N -1.138 121.763 122.820 0.136 0.000 2.019 244 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 244 A C 2.198 179.810 177.584 0.047 0.000 1.164 244 A CA 1.742 53.834 52.037 0.093 0.000 0.644 244 A CB -0.633 18.339 19.000 -0.047 0.000 0.805 244 A HN 0.490 nan 8.150 nan 0.000 0.449 245 L N -2.996 118.181 121.223 -0.076 0.000 2.316 245 L HA 0.121 4.461 4.340 -0.000 0.000 0.207 245 L C 2.177 178.937 176.870 -0.183 0.000 1.070 245 L CA 0.702 55.438 54.840 -0.174 0.000 0.820 245 L CB -0.220 41.579 42.059 -0.433 0.000 0.992 245 L HN 0.463 nan 8.230 nan 0.000 0.466 246 F N -1.369 118.632 119.950 0.083 0.000 2.374 246 F HA 0.050 4.577 4.527 -0.000 0.000 0.291 246 F C 1.610 177.456 175.800 0.076 0.000 1.084 246 F CA 0.184 58.225 58.000 0.069 0.000 1.413 246 F CB 0.458 39.494 39.000 0.060 0.000 1.099 246 F HN -0.122 nan 8.300 nan 0.000 0.534 247 S N 0.267 116.133 115.700 0.277 0.000 2.128 247 S HA 0.308 4.778 4.470 -0.000 0.000 0.157 247 S C -2.057 172.664 174.600 0.202 0.000 1.650 247 S CA -1.529 56.796 58.200 0.209 0.000 1.269 247 S CB 0.008 63.322 63.200 0.191 0.000 1.227 247 S HN -0.188 nan 8.310 nan 0.000 0.405 248 P HA -0.139 nan 4.420 nan 0.000 0.216 248 P C 0.845 178.288 177.300 0.238 0.000 1.167 248 P CA 1.393 64.624 63.100 0.218 0.000 0.914 248 P CB 0.087 31.912 31.700 0.209 0.000 0.793 249 N N -1.131 117.702 118.700 0.221 0.000 2.383 249 N HA 0.001 4.741 4.740 -0.000 0.000 0.192 249 N C 1.471 177.103 175.510 0.203 0.000 1.141 249 N CA -0.048 53.144 53.050 0.237 0.000 0.851 249 N CB -0.347 38.285 38.487 0.242 0.000 0.976 249 N HN 0.053 nan 8.380 nan 0.000 0.465 250 L N 1.241 122.574 121.223 0.183 0.000 1.963 250 L HA -0.156 4.184 4.340 -0.000 0.000 0.220 250 L C 1.850 178.806 176.870 0.143 0.000 1.076 250 L CA 1.742 56.670 54.840 0.147 0.000 0.772 250 L CB -0.665 41.478 42.059 0.141 0.000 0.892 250 L HN 0.143 nan 8.230 nan 0.000 0.435 251 L N -0.896 120.433 121.223 0.178 0.000 2.551 251 L HA 0.084 4.424 4.340 -0.000 0.000 0.228 251 L C 0.988 178.017 176.870 0.266 0.000 1.153 251 L CA 0.241 55.196 54.840 0.193 0.000 0.851 251 L CB -0.906 41.315 42.059 0.270 0.000 0.959 251 L HN 0.422 nan 8.230 nan 0.000 0.451 252 G N -0.941 108.008 108.800 0.248 0.000 2.452 252 G HA2 0.178 4.138 3.960 -0.000 0.000 0.324 252 G HA3 0.178 4.138 3.960 -0.000 0.000 0.324 252 G C -1.179 173.868 174.900 0.245 0.000 1.214 252 G CA -0.457 44.794 45.100 0.252 0.000 0.947 252 G HN -0.113 nan 8.290 nan 0.000 0.478 253 D N 1.980 122.522 120.400 0.235 0.000 2.488 253 D HA 0.050 4.690 4.640 -0.000 0.000 0.238 253 D C -1.045 175.438 176.300 0.304 0.000 1.138 253 D CA -0.944 53.200 54.000 0.240 0.000 0.873 253 D CB 1.975 42.920 40.800 0.241 0.000 1.183 253 D HN 0.182 nan 8.370 nan 0.000 0.458 254 P HA 0.042 nan 4.420 nan 0.000 0.257 254 P C 0.805 178.337 177.300 0.387 0.000 1.241 254 P CA 0.122 63.462 63.100 0.400 0.000 0.816 254 P CB 0.611 32.459 31.700 0.246 0.000 1.150 255 E N 1.196 121.559 120.200 0.270 0.000 2.209 255 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 255 E C 1.311 178.033 176.600 0.204 0.000 0.993 255 E CA 0.820 57.349 56.400 0.214 0.000 0.819 255 E CB -0.965 28.844 29.700 0.181 0.000 0.745 255 E HN 0.043 nan 8.360 nan 0.000 0.477 256 N N -0.821 117.992 118.700 0.189 0.000 2.471 256 N HA 0.015 4.755 4.740 -0.000 0.000 0.205 256 N C -0.412 175.147 175.510 0.081 0.000 1.251 256 N CA 0.164 53.258 53.050 0.072 0.000 0.843 256 N CB -0.153 38.298 38.487 -0.060 0.000 1.044 256 N HN 0.130 nan 8.380 nan 0.000 0.461 257 F N -1.389 118.693 119.950 0.220 0.000 2.661 257 F HA 0.268 4.795 4.527 -0.000 0.000 0.306 257 F C 0.363 176.309 175.800 0.243 0.000 1.094 257 F CA -0.045 58.132 58.000 0.293 0.000 1.254 257 F CB 0.911 40.028 39.000 0.195 0.000 1.040 257 F HN -0.245 nan 8.300 nan 0.000 0.562 258 T N 2.055 116.762 114.554 0.255 0.000 2.864 258 T HA 0.280 4.630 4.350 -0.000 0.000 0.310 258 T C -2.585 172.022 174.700 -0.155 0.000 1.040 258 T CA -1.710 60.404 62.100 0.024 0.000 0.977 258 T CB 1.409 70.306 68.868 0.048 0.000 0.976 258 T HN -0.308 nan 8.240 nan 0.000 0.459 259 P HA 0.056 nan 4.420 nan 0.000 0.259 259 P C -0.176 176.940 177.300 -0.306 0.000 1.163 259 P CA 0.016 62.786 63.100 -0.551 0.000 0.760 259 P CB 0.242 31.523 31.700 -0.698 0.000 0.762 260 A N 3.813 126.436 122.820 -0.328 0.000 2.624 260 A HA -0.038 4.282 4.320 -0.000 0.000 0.231 260 A C 0.670 177.970 177.584 -0.474 0.000 1.034 260 A CA 0.711 52.452 52.037 -0.493 0.000 0.754 260 A CB -0.435 18.029 19.000 -0.894 0.000 0.953 260 A HN 0.595 nan 8.150 nan 0.000 0.509 261 N N 2.409 120.824 118.700 -0.475 0.000 2.540 261 N HA 0.393 5.133 4.740 -0.000 0.000 0.275 261 N C -2.504 172.740 175.510 -0.445 0.000 1.053 261 N CA -2.132 50.716 53.050 -0.335 0.000 0.876 261 N CB 1.797 40.218 38.487 -0.111 0.000 1.284 261 N HN 0.102 nan 8.380 nan 0.000 0.518 262 P HA 0.003 nan 4.420 nan 0.000 0.226 262 P C 0.769 178.093 177.300 0.040 0.000 1.146 262 P CA 1.001 63.744 63.100 -0.595 0.000 0.773 262 P CB 0.383 31.858 31.700 -0.376 0.000 0.772 263 L N -2.960 118.302 121.223 0.066 0.000 2.638 263 L HA 0.162 4.502 4.340 -0.000 0.000 0.232 263 L C 0.180 177.109 176.870 0.099 0.000 1.099 263 L CA 0.010 54.916 54.840 0.110 0.000 0.883 263 L CB 0.496 42.571 42.059 0.026 0.000 1.136 263 L HN -0.299 nan 8.230 nan 0.000 0.492 264 V N -0.346 119.649 119.914 0.135 0.000 2.443 264 V HA 0.273 4.393 4.120 -0.000 0.000 0.293 264 V C -0.213 175.782 176.094 -0.165 0.000 1.021 264 V CA -0.428 61.862 62.300 -0.016 0.000 0.848 264 V CB 1.630 33.442 31.823 -0.019 0.000 0.998 264 V HN -0.002 nan 8.190 nan 0.000 0.424 265 T N 7.156 121.377 114.554 -0.555 0.000 2.728 265 T HA 0.372 4.722 4.350 -0.000 0.000 0.296 265 T C -2.362 172.070 174.700 -0.446 0.000 0.940 265 T CA -0.979 60.511 62.100 -1.016 0.000 1.013 265 T CB 1.184 69.375 68.868 -1.129 0.000 0.912 265 T HN 0.418 nan 8.240 nan 0.000 0.484 266 P HA 0.055 nan 4.420 nan 0.000 0.265 266 P C -1.474 175.755 177.300 -0.117 0.000 1.187 266 P CA -1.113 61.912 63.100 -0.125 0.000 0.766 266 P CB 0.346 32.036 31.700 -0.016 0.000 0.820 267 P HA -0.149 nan 4.420 nan 0.000 0.219 267 P C 0.110 177.480 177.300 0.117 0.000 1.150 267 P CA 1.617 64.680 63.100 -0.062 0.000 0.814 267 P CB 0.105 31.709 31.700 -0.159 0.000 0.787 268 H N -0.236 118.836 119.070 0.003 0.000 2.540 268 H HA 0.342 4.898 4.556 -0.000 0.000 0.264 268 H C 0.245 175.599 175.328 0.042 0.000 1.427 268 H CA -0.737 55.327 56.048 0.028 0.000 1.103 268 H CB -0.310 29.474 29.762 0.036 0.000 1.572 268 H HN 0.098 nan 8.280 nan 0.000 0.511 269 I N 2.942 123.597 120.570 0.143 0.000 2.294 269 I HA 0.064 4.234 4.170 -0.000 0.000 0.295 269 I C -0.752 175.403 176.117 0.063 0.000 1.098 269 I CA -0.320 61.038 61.300 0.096 0.000 1.277 269 I CB -0.328 37.701 38.000 0.048 0.000 1.434 269 I HN 0.134 nan 8.210 nan 0.000 0.498 270 K N 7.504 127.925 120.400 0.035 0.000 2.318 270 K HA 0.625 4.945 4.320 -0.000 0.000 0.249 270 K C -2.577 173.939 176.600 -0.141 0.000 0.942 270 K CA -1.916 54.326 56.287 -0.074 0.000 0.808 270 K CB 1.574 34.105 32.500 0.051 0.000 1.189 270 K HN 0.229 nan 8.250 nan 0.000 0.428 271 P HA 0.175 nan 4.420 nan 0.000 0.279 271 P C -0.795 176.323 177.300 -0.303 0.000 1.282 271 P CA -0.571 62.364 63.100 -0.274 0.000 0.788 271 P CB 0.391 31.880 31.700 -0.353 0.000 1.139 272 E N 0.261 120.122 120.200 -0.564 0.000 2.437 272 E HA -0.089 4.260 4.350 -0.000 0.000 0.263 272 E C 1.193 177.275 176.600 -0.862 0.000 1.030 272 E CA 0.049 55.910 56.400 -0.898 0.000 0.934 272 E CB -0.108 28.695 29.700 -1.495 0.000 0.943 272 E HN 0.558 nan 8.360 nan 0.000 0.444 273 W N 3.598 124.497 121.300 -0.669 0.000 2.305 273 W HA -0.353 4.307 4.660 -0.000 0.000 0.308 273 W C 0.951 177.230 176.519 -0.399 0.000 1.226 273 W CA 1.285 58.386 57.345 -0.406 0.000 1.253 273 W CB -0.943 28.392 29.460 -0.209 0.000 1.146 273 W HN 0.738 nan 8.180 nan 0.000 0.507 274 Y N -2.102 117.511 120.300 -1.145 0.000 2.680 274 Y HA 0.097 4.647 4.550 -0.000 0.000 0.303 274 Y C 1.391 176.861 175.900 -0.716 0.000 1.166 274 Y CA 0.213 57.602 58.100 -1.185 0.000 1.344 274 Y CB -1.770 35.305 38.460 -2.308 0.000 1.002 274 Y HN -0.173 nan 8.280 nan 0.000 0.537 275 F N -0.817 118.890 119.950 -0.404 0.000 2.727 275 F HA 0.238 4.765 4.527 -0.000 0.000 0.302 275 F C 1.791 177.370 175.800 -0.367 0.000 1.107 275 F CA -0.985 56.787 58.000 -0.381 0.000 1.277 275 F CB -0.447 38.299 39.000 -0.422 0.000 1.079 275 F HN 0.025 nan 8.300 nan 0.000 0.594 276 L N 0.161 121.377 121.223 -0.011 0.000 2.011 276 L HA -0.340 4.000 4.340 -0.000 0.000 0.225 276 L C 2.714 179.597 176.870 0.022 0.000 1.084 276 L CA 2.337 57.225 54.840 0.080 0.000 0.791 276 L CB -1.276 40.858 42.059 0.125 0.000 0.898 276 L HN 0.285 nan 8.230 nan 0.000 0.440 277 F N 0.498 120.469 119.950 0.035 0.000 2.176 277 F HA -0.282 4.245 4.527 -0.000 0.000 0.301 277 F C 2.228 177.993 175.800 -0.058 0.000 1.071 277 F CA 1.262 59.234 58.000 -0.047 0.000 1.289 277 F CB -0.991 37.940 39.000 -0.115 0.000 1.028 277 F HN -0.000 nan 8.300 nan 0.000 0.494 278 A N -0.435 121.768 122.820 -1.028 0.000 1.903 278 A HA -0.062 4.258 4.320 -0.000 0.000 0.213 278 A C 2.106 179.554 177.584 -0.227 0.000 1.185 278 A CA 0.865 52.511 52.037 -0.651 0.000 0.628 278 A CB -1.604 16.925 19.000 -0.786 0.000 0.830 278 A HN 0.562 nan 8.150 nan 0.000 0.446 279 Y N 1.307 121.414 120.300 -0.323 0.000 2.193 279 Y HA -0.201 4.349 4.550 -0.000 0.000 0.285 279 Y C 2.532 178.341 175.900 -0.152 0.000 1.166 279 Y CA 0.978 58.953 58.100 -0.207 0.000 1.181 279 Y CB -0.760 37.596 38.460 -0.173 0.000 0.976 279 Y HN 0.310 nan 8.280 nan 0.000 0.520 280 A N 0.392 123.112 122.820 -0.168 0.000 1.877 280 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 280 A C 2.402 179.890 177.584 -0.160 0.000 1.186 280 A CA 2.018 53.918 52.037 -0.228 0.000 0.620 280 A CB -1.129 17.801 19.000 -0.116 0.000 0.822 280 A HN 0.517 nan 8.150 nan 0.000 0.443 281 I N -0.738 119.784 120.570 -0.081 0.000 2.286 281 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 281 I C 2.413 178.507 176.117 -0.039 0.000 1.115 281 I CA 1.044 62.337 61.300 -0.012 0.000 1.392 281 I CB -0.284 37.758 38.000 0.070 0.000 1.065 281 I HN 0.391 nan 8.210 nan 0.000 0.418 282 L N 1.246 122.426 121.223 -0.072 0.000 2.042 282 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 282 L C 2.433 179.248 176.870 -0.091 0.000 1.076 282 L CA 1.877 56.677 54.840 -0.067 0.000 0.749 282 L CB -0.522 41.512 42.059 -0.041 0.000 0.893 282 L HN 0.102 nan 8.230 nan 0.000 0.432 283 R N -1.169 119.232 120.500 -0.164 0.000 2.323 283 R HA 0.059 4.399 4.340 -0.000 0.000 0.198 283 R C 1.990 178.221 176.300 -0.116 0.000 0.988 283 R CA 0.646 56.643 56.100 -0.172 0.000 1.041 283 R CB -0.178 29.937 30.300 -0.309 0.000 0.926 283 R HN 0.396 nan 8.270 nan 0.000 0.476 284 S N 1.291 116.938 115.700 -0.087 0.000 2.317 284 S HA -0.001 4.469 4.470 -0.000 0.000 0.212 284 S C 0.744 175.320 174.600 -0.040 0.000 1.030 284 S CA 0.446 58.616 58.200 -0.050 0.000 0.970 284 S CB -0.010 63.179 63.200 -0.020 0.000 0.928 284 S HN 0.036 nan 8.310 nan 0.000 0.451 285 I N 4.184 124.730 120.570 -0.040 0.000 2.671 285 I HA 0.077 4.247 4.170 -0.000 0.000 0.285 285 I C -1.926 174.168 176.117 -0.039 0.000 1.148 285 I CA -1.785 59.491 61.300 -0.040 0.000 1.386 285 I CB -0.069 37.902 38.000 -0.049 0.000 1.406 285 I HN 0.131 nan 8.210 nan 0.000 0.540 286 P HA 0.085 nan 4.420 nan 0.000 0.220 286 P C -0.569 176.716 177.300 -0.025 0.000 1.778 286 P CA 0.013 63.096 63.100 -0.028 0.000 0.912 286 P CB 0.118 31.805 31.700 -0.022 0.000 1.861 287 N N 0.855 119.538 118.700 -0.029 0.000 2.371 287 N HA 0.086 4.826 4.740 -0.000 0.000 0.280 287 N C 0.576 176.068 175.510 -0.030 0.000 1.084 287 N CA -0.394 52.640 53.050 -0.027 0.000 0.892 287 N CB 2.310 40.779 38.487 -0.029 0.000 1.653 287 N HN -0.204 nan 8.380 nan 0.000 0.480 288 K N 1.753 122.137 120.400 -0.026 0.000 1.980 288 K HA -0.184 4.136 4.320 -0.000 0.000 0.223 288 K C 1.710 178.286 176.600 -0.040 0.000 1.052 288 K CA 1.739 58.009 56.287 -0.030 0.000 0.974 288 K CB -0.238 32.248 32.500 -0.023 0.000 0.734 288 K HN 0.416 nan 8.250 nan 0.000 0.447 289 L N 1.013 122.211 121.223 -0.040 0.000 2.127 289 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 289 L C 2.075 178.917 176.870 -0.047 0.000 1.089 289 L CA 2.378 57.190 54.840 -0.046 0.000 0.757 289 L CB -1.127 40.905 42.059 -0.046 0.000 0.899 289 L HN 0.450 nan 8.230 nan 0.000 0.434 290 G N -1.187 107.585 108.800 -0.046 0.000 2.404 290 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 290 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 290 G C 1.538 176.405 174.900 -0.054 0.000 1.174 290 G CA 0.514 45.583 45.100 -0.052 0.000 0.780 290 G HN 0.577 nan 8.290 nan 0.000 0.537 291 G N 0.359 109.130 108.800 -0.049 0.000 2.442 291 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.219 291 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.219 291 G C 1.773 176.645 174.900 -0.046 0.000 1.141 291 G CA 1.265 46.337 45.100 -0.046 0.000 0.763 291 G HN 0.330 nan 8.290 nan 0.000 0.554 292 V N 0.854 120.736 119.914 -0.054 0.000 2.244 292 V HA -0.115 4.005 4.120 -0.000 0.000 0.244 292 V C 2.921 178.991 176.094 -0.040 0.000 1.042 292 V CA 1.538 63.800 62.300 -0.064 0.000 1.006 292 V CB -0.533 31.242 31.823 -0.080 0.000 0.641 292 V HN 0.344 nan 8.190 nan 0.000 0.446 293 L N 0.093 121.296 121.223 -0.033 0.000 2.043 293 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 293 L C 2.741 179.616 176.870 0.007 0.000 1.075 293 L CA 1.762 56.594 54.840 -0.013 0.000 0.752 293 L CB -0.839 41.203 42.059 -0.027 0.000 0.891 293 L HN 0.393 nan 8.230 nan 0.000 0.432 294 A N -0.115 122.691 122.820 -0.022 0.000 1.908 294 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 294 A C 2.192 179.865 177.584 0.148 0.000 1.181 294 A CA 1.858 53.893 52.037 -0.004 0.000 0.627 294 A CB -0.709 18.259 19.000 -0.053 0.000 0.818 294 A HN 0.340 nan 8.150 nan 0.000 0.445 295 L N -0.123 121.140 121.223 0.067 0.000 1.989 295 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 295 L C 2.676 179.595 176.870 0.082 0.000 1.071 295 L CA 2.383 57.251 54.840 0.046 0.000 0.749 295 L CB -1.158 40.875 42.059 -0.043 0.000 0.890 295 L HN 0.366 nan 8.230 nan 0.000 0.431 296 A N -0.115 122.741 122.820 0.061 0.000 1.849 296 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 296 A C 2.462 180.148 177.584 0.170 0.000 1.202 296 A CA 2.677 54.766 52.037 0.085 0.000 0.629 296 A CB -1.556 17.485 19.000 0.069 0.000 0.834 296 A HN 0.656 nan 8.150 nan 0.000 0.447 297 A N 0.096 123.048 122.820 0.220 0.000 2.024 297 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 297 A C 2.410 180.258 177.584 0.441 0.000 1.164 297 A CA 2.356 54.596 52.037 0.338 0.000 0.643 297 A CB -1.086 18.137 19.000 0.372 0.000 0.806 297 A HN 1.247 nan 8.150 nan 0.000 0.451 298 S N -1.035 114.931 115.700 0.444 0.000 2.440 298 S HA -0.094 4.376 4.470 -0.000 0.000 0.238 298 S C 1.476 176.262 174.600 0.311 0.000 1.010 298 S CA 1.706 60.134 58.200 0.380 0.000 0.972 298 S CB -0.339 63.023 63.200 0.271 0.000 0.774 298 S HN 0.298 nan 8.310 nan 0.000 0.501 299 V N 0.512 120.577 119.914 0.252 0.000 2.996 299 V HA 0.279 4.399 4.120 -0.000 0.000 0.235 299 V C 2.182 178.335 176.094 0.099 0.000 1.205 299 V CA 0.404 62.819 62.300 0.192 0.000 1.225 299 V CB -0.414 31.515 31.823 0.176 0.000 0.995 299 V HN 0.378 nan 8.190 nan 0.000 0.484 300 L N 0.259 121.565 121.223 0.138 0.000 2.261 300 L HA -0.185 4.155 4.340 -0.000 0.000 0.216 300 L C 2.268 179.254 176.870 0.194 0.000 1.114 300 L CA 1.560 56.500 54.840 0.166 0.000 0.777 300 L CB -0.455 41.764 42.059 0.267 0.000 0.910 300 L HN 0.358 nan 8.230 nan 0.000 0.440 301 I N -0.080 120.604 120.570 0.191 0.000 2.700 301 I HA -0.285 3.885 4.170 -0.000 0.000 0.261 301 I C 2.199 178.395 176.117 0.131 0.000 1.219 301 I CA 0.857 62.264 61.300 0.178 0.000 1.463 301 I CB 0.132 38.205 38.000 0.122 0.000 1.092 301 I HN 0.274 nan 8.210 nan 0.000 0.452 302 L N -0.367 120.900 121.223 0.073 0.000 2.191 302 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 302 L C 2.172 179.194 176.870 0.253 0.000 1.103 302 L CA 1.373 56.279 54.840 0.110 0.000 0.769 302 L CB -0.595 41.418 42.059 -0.076 0.000 0.908 302 L HN 0.251 nan 8.230 nan 0.000 0.438 303 F N -0.382 119.721 119.950 0.256 0.000 2.365 303 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 303 F C 2.198 178.104 175.800 0.178 0.000 1.090 303 F CA 0.483 58.633 58.000 0.251 0.000 1.408 303 F CB 0.039 39.162 39.000 0.206 0.000 1.060 303 F HN 0.028 nan 8.300 nan 0.000 0.534 304 L N -0.725 120.693 121.223 0.324 0.000 2.270 304 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 304 L C 2.273 179.151 176.870 0.013 0.000 1.104 304 L CA 0.007 55.001 54.840 0.257 0.000 0.804 304 L CB -0.442 41.752 42.059 0.225 0.000 0.937 304 L HN 0.074 nan 8.230 nan 0.000 0.450 305 I N 0.873 121.363 120.570 -0.133 0.000 2.103 305 I HA -0.262 3.908 4.170 -0.000 0.000 0.241 305 I C -0.010 175.704 176.117 -0.672 0.000 1.036 305 I CA 2.204 63.223 61.300 -0.468 0.000 1.300 305 I CB -2.653 34.933 38.000 -0.689 0.000 1.010 305 I HN 0.185 nan 8.210 nan 0.000 0.406 306 P HA -0.172 nan 4.420 nan 0.000 0.217 306 P C 1.713 178.796 177.300 -0.361 0.000 1.148 306 P CA 1.516 64.254 63.100 -0.604 0.000 0.828 306 P CB -0.179 31.075 31.700 -0.743 0.000 0.783 307 F N -1.845 118.058 119.950 -0.078 0.000 2.710 307 F HA 0.114 4.641 4.527 -0.000 0.000 0.298 307 F C 1.553 177.342 175.800 -0.019 0.000 1.137 307 F CA 0.489 58.477 58.000 -0.020 0.000 1.444 307 F CB -0.817 38.185 39.000 0.004 0.000 1.111 307 F HN -0.161 nan 8.300 nan 0.000 0.580 308 L N -0.098 121.169 121.223 0.072 0.000 3.073 308 L HA 0.200 4.540 4.340 -0.000 0.000 0.242 308 L C -0.554 176.314 176.870 -0.003 0.000 1.317 308 L CA -0.191 54.667 54.840 0.030 0.000 1.081 308 L CB -0.580 41.475 42.059 -0.006 0.000 1.456 308 L HN 0.037 nan 8.230 nan 0.000 0.525 309 H N 0.329 119.363 119.070 -0.060 0.000 2.504 309 H HA 0.314 4.870 4.556 -0.000 0.000 0.322 309 H C 0.463 175.785 175.328 -0.009 0.000 1.055 309 H CA -0.360 55.660 56.048 -0.046 0.000 1.231 309 H CB 1.064 30.839 29.762 0.022 0.000 1.417 309 H HN -0.091 nan 8.280 nan 0.000 0.472 310 K N 2.663 122.862 120.400 -0.335 0.000 2.436 310 K HA 0.077 4.397 4.320 -0.000 0.000 0.198 310 K C 0.652 177.087 176.600 -0.276 0.000 1.174 310 K CA -0.041 56.126 56.287 -0.199 0.000 0.951 310 K CB 0.434 32.874 32.500 -0.099 0.000 1.040 310 K HN 0.500 nan 8.250 nan 0.000 0.536 311 S N 1.595 117.005 115.700 -0.484 0.000 2.559 311 S HA -0.023 4.447 4.470 -0.000 0.000 0.282 311 S C 0.968 175.462 174.600 -0.177 0.000 1.336 311 S CA 0.317 58.335 58.200 -0.304 0.000 1.037 311 S CB 0.544 63.556 63.200 -0.314 0.000 0.853 311 S HN 0.106 nan 8.310 nan 0.000 0.523 312 K N 1.849 122.197 120.400 -0.087 0.000 2.404 312 K HA 0.127 4.447 4.320 -0.000 0.000 0.194 312 K C 0.378 176.953 176.600 -0.043 0.000 1.023 312 K CA 0.293 56.527 56.287 -0.089 0.000 1.094 312 K CB 0.214 32.585 32.500 -0.215 0.000 0.841 312 K HN 0.643 nan 8.250 nan 0.000 0.523 313 Q N -0.076 119.723 119.800 -0.001 0.000 2.248 313 Q HA 0.276 4.616 4.340 -0.000 0.000 0.263 313 Q C 0.619 176.644 176.000 0.042 0.000 1.007 313 Q CA -0.432 55.385 55.803 0.023 0.000 0.877 313 Q CB 2.216 30.982 28.738 0.046 0.000 1.315 313 Q HN -0.014 nan 8.270 nan 0.000 0.454 314 R N 0.209 120.697 120.500 -0.020 0.000 2.057 314 R HA -0.018 4.322 4.340 -0.000 0.000 0.224 314 R C 0.845 177.062 176.300 -0.139 0.000 1.136 314 R CA 1.582 57.632 56.100 -0.085 0.000 0.968 314 R CB 0.059 30.259 30.300 -0.168 0.000 0.863 314 R HN 0.803 nan 8.270 nan 0.000 0.433 315 T N -2.565 111.867 114.554 -0.204 0.000 2.884 315 T HA 0.275 4.625 4.350 -0.000 0.000 0.277 315 T C 0.854 175.287 174.700 -0.446 0.000 0.976 315 T CA -0.721 61.173 62.100 -0.342 0.000 0.956 315 T CB 1.211 69.891 68.868 -0.314 0.000 1.113 315 T HN 0.093 nan 8.240 nan 0.000 0.554 316 M N 0.381 119.524 119.600 -0.762 0.000 2.453 316 M HA 0.128 4.608 4.480 -0.000 0.000 0.239 316 M C 1.645 177.563 176.300 -0.636 0.000 1.151 316 M CA -0.159 54.682 55.300 -0.766 0.000 0.989 316 M CB -0.194 31.675 32.600 -1.218 0.000 1.548 316 M HN 0.738 nan 8.290 nan 0.000 0.479 317 T N 0.407 114.598 114.554 -0.604 0.000 2.788 317 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 317 T C 0.827 175.422 174.700 -0.175 0.000 1.044 317 T CA 1.350 63.187 62.100 -0.439 0.000 1.139 317 T CB -0.169 68.268 68.868 -0.717 0.000 0.867 317 T HN 0.426 nan 8.240 nan 0.000 0.454 318 F N 0.875 120.784 119.950 -0.068 0.000 2.850 318 F HA 0.406 4.933 4.527 -0.000 0.000 0.306 318 F C 0.724 176.500 175.800 -0.039 0.000 1.162 318 F CA -0.760 57.222 58.000 -0.030 0.000 1.327 318 F CB 0.351 39.345 39.000 -0.010 0.000 0.953 318 F HN -0.312 nan 8.300 nan 0.000 0.507 319 R N 1.783 122.321 120.500 0.062 0.000 2.607 319 R HA 0.171 4.511 4.340 -0.000 0.000 0.278 319 R C -2.081 174.235 176.300 0.026 0.000 1.637 319 R CA -1.335 54.779 56.100 0.022 0.000 1.325 319 R CB 0.989 31.259 30.300 -0.049 0.000 1.211 319 R HN -0.063 nan 8.270 nan 0.000 0.565 320 P HA -0.172 nan 4.420 nan 0.000 0.219 320 P C 1.011 178.365 177.300 0.090 0.000 1.146 320 P CA 1.133 64.286 63.100 0.089 0.000 0.808 320 P CB 0.475 32.225 31.700 0.083 0.000 0.779 321 L N -0.639 120.624 121.223 0.067 0.000 2.068 321 L HA -0.064 4.276 4.340 -0.000 0.000 0.204 321 L C 2.783 179.704 176.870 0.084 0.000 1.076 321 L CA 1.331 56.209 54.840 0.063 0.000 0.753 321 L CB -1.196 40.888 42.059 0.041 0.000 0.910 321 L HN -0.029 nan 8.230 nan 0.000 0.439 322 S N -0.443 115.311 115.700 0.090 0.000 2.368 322 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 322 S C 1.915 176.645 174.600 0.216 0.000 1.030 322 S CA 1.248 59.554 58.200 0.177 0.000 0.999 322 S CB -0.212 63.035 63.200 0.078 0.000 0.844 322 S HN 0.403 nan 8.310 nan 0.000 0.459 323 Q N 0.339 120.215 119.800 0.127 0.000 2.029 323 Q HA -0.171 4.169 4.340 -0.000 0.000 0.209 323 Q C 2.420 178.668 176.000 0.413 0.000 0.999 323 Q CA 1.932 57.886 55.803 0.250 0.000 0.857 323 Q CB -0.765 28.142 28.738 0.282 0.000 0.926 323 Q HN 0.433 nan 8.270 nan 0.000 0.415 324 T N 1.422 116.160 114.554 0.306 0.000 2.665 324 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 324 T C 1.742 176.565 174.700 0.204 0.000 1.035 324 T CA 1.265 63.527 62.100 0.269 0.000 1.151 324 T CB -0.352 68.605 68.868 0.148 0.000 0.862 324 T HN 0.095 nan 8.240 nan 0.000 0.438 325 L N 0.645 121.926 121.223 0.096 0.000 2.042 325 L HA 0.015 4.355 4.340 -0.000 0.000 0.210 325 L C 1.975 178.814 176.870 -0.052 0.000 1.076 325 L CA 1.626 56.402 54.840 -0.106 0.000 0.749 325 L CB -1.071 40.781 42.059 -0.345 0.000 0.893 325 L HN 0.321 nan 8.230 nan 0.000 0.432 326 F N -1.139 118.868 119.950 0.094 0.000 2.069 326 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 326 F C 1.953 177.723 175.800 -0.050 0.000 1.113 326 F CA 1.868 59.962 58.000 0.156 0.000 1.214 326 F CB -0.649 38.347 39.000 -0.007 0.000 0.978 326 F HN 0.107 nan 8.300 nan 0.000 0.474 327 W N -0.320 121.113 121.300 0.220 0.000 2.465 327 W HA -0.080 4.580 4.660 -0.000 0.000 0.268 327 W C 2.018 178.509 176.519 -0.046 0.000 1.242 327 W CA 0.225 57.605 57.345 0.059 0.000 1.248 327 W CB -0.273 29.282 29.460 0.158 0.000 1.118 327 W HN 0.111 nan 8.180 nan 0.000 0.587 328 L N -0.009 121.313 121.223 0.164 0.000 2.240 328 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 328 L C 2.102 178.959 176.870 -0.022 0.000 1.106 328 L CA 1.415 56.289 54.840 0.058 0.000 0.793 328 L CB -0.835 41.228 42.059 0.008 0.000 0.927 328 L HN 0.037 nan 8.230 nan 0.000 0.446 329 L N -1.626 119.532 121.223 -0.107 0.000 2.072 329 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 329 L C 2.268 179.045 176.870 -0.155 0.000 1.079 329 L CA 1.596 56.346 54.840 -0.149 0.000 0.752 329 L CB -0.556 41.380 42.059 -0.203 0.000 0.906 329 L HN 0.059 nan 8.230 nan 0.000 0.436 330 V N 0.507 120.282 119.914 -0.231 0.000 2.233 330 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 330 V C 2.839 178.908 176.094 -0.042 0.000 1.050 330 V CA 1.853 64.052 62.300 -0.169 0.000 1.010 330 V CB -1.614 30.169 31.823 -0.067 0.000 0.637 330 V HN 0.597 nan 8.190 nan 0.000 0.444 331 A N 0.249 123.086 122.820 0.028 0.000 2.032 331 A HA -0.302 4.018 4.320 -0.000 0.000 0.221 331 A C 2.172 179.762 177.584 0.010 0.000 1.165 331 A CA 2.099 54.151 52.037 0.026 0.000 0.645 331 A CB -0.866 18.158 19.000 0.039 0.000 0.807 331 A HN 0.617 nan 8.150 nan 0.000 0.453 332 N N 0.289 118.990 118.700 0.002 0.000 2.120 332 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 332 N C 1.689 177.208 175.510 0.014 0.000 1.024 332 N CA 1.695 54.758 53.050 0.022 0.000 0.852 332 N CB -0.276 38.230 38.487 0.032 0.000 1.003 332 N HN 0.543 nan 8.380 nan 0.000 0.424 333 L N 0.340 121.539 121.223 -0.040 0.000 2.044 333 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 333 L C 2.403 179.244 176.870 -0.048 0.000 1.075 333 L CA 0.404 55.179 54.840 -0.109 0.000 0.747 333 L CB -0.505 41.401 42.059 -0.254 0.000 0.903 333 L HN 0.163 nan 8.230 nan 0.000 0.435 334 L N 0.177 121.379 121.223 -0.036 0.000 2.197 334 L HA -0.246 4.094 4.340 -0.000 0.000 0.215 334 L C 2.183 179.091 176.870 0.063 0.000 1.095 334 L CA 1.783 56.623 54.840 0.001 0.000 0.764 334 L CB -0.398 41.657 42.059 -0.006 0.000 0.897 334 L HN 0.142 nan 8.230 nan 0.000 0.436 335 I N -1.805 118.815 120.570 0.083 0.000 2.235 335 I HA -0.271 3.899 4.170 -0.000 0.000 0.241 335 I C 2.267 178.514 176.117 0.217 0.000 1.085 335 I CA 0.861 62.272 61.300 0.185 0.000 1.378 335 I CB -0.154 37.943 38.000 0.162 0.000 1.076 335 I HN 0.187 nan 8.210 nan 0.000 0.415 336 L N 0.294 121.586 121.223 0.115 0.000 2.081 336 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 336 L C 2.559 179.475 176.870 0.077 0.000 1.080 336 L CA 1.647 56.530 54.840 0.072 0.000 0.754 336 L CB -0.995 41.096 42.059 0.054 0.000 0.893 336 L HN 0.287 nan 8.230 nan 0.000 0.433 337 T N -1.559 113.070 114.554 0.125 0.000 2.746 337 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 337 T C 1.308 176.080 174.700 0.120 0.000 1.039 337 T CA 1.576 63.760 62.100 0.140 0.000 1.142 337 T CB -0.427 68.531 68.868 0.151 0.000 0.866 337 T HN 0.549 nan 8.240 nan 0.000 0.444 338 W N 2.182 123.452 121.300 -0.049 0.000 2.354 338 W HA -0.089 4.571 4.660 -0.000 0.000 0.315 338 W C 1.666 178.074 176.519 -0.184 0.000 1.206 338 W CA 0.507 57.792 57.345 -0.100 0.000 1.290 338 W CB -0.635 28.773 29.460 -0.088 0.000 1.152 338 W HN 0.028 nan 8.180 nan 0.000 0.489 339 I N 1.523 121.853 120.570 -0.400 0.000 2.194 339 I HA -0.234 3.936 4.170 -0.000 0.000 0.246 339 I C 2.537 178.327 176.117 -0.545 0.000 1.093 339 I CA 1.998 62.877 61.300 -0.702 0.000 1.355 339 I CB -2.085 35.710 38.000 -0.341 0.000 1.046 339 I HN 0.274 nan 8.210 nan 0.000 0.413 340 G N 0.202 108.832 108.800 -0.284 0.000 2.470 340 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 340 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 340 G C 1.513 176.343 174.900 -0.116 0.000 1.121 340 G CA 0.982 45.972 45.100 -0.184 0.000 0.766 340 G HN 0.553 nan 8.290 nan 0.000 0.553 341 S N -0.852 114.728 115.700 -0.200 0.000 2.634 341 S HA 0.325 4.795 4.470 -0.000 0.000 0.221 341 S C 0.510 174.919 174.600 -0.318 0.000 0.952 341 S CA -0.291 57.814 58.200 -0.159 0.000 0.930 341 S CB 0.233 63.386 63.200 -0.079 0.000 0.780 341 S HN 0.193 nan 8.310 nan 0.000 0.498 342 Q N 1.852 121.334 119.800 -0.530 0.000 2.399 342 Q HA 0.560 4.900 4.340 -0.000 0.000 0.276 342 Q C -2.846 172.910 176.000 -0.406 0.000 1.098 342 Q CA -2.344 53.055 55.803 -0.673 0.000 0.827 342 Q CB 1.640 29.383 28.738 -1.658 0.000 1.386 342 Q HN 0.181 nan 8.270 nan 0.000 0.443 343 P HA 0.056 nan 4.420 nan 0.000 0.271 343 P C -0.168 177.134 177.300 0.003 0.000 1.244 343 P CA -0.229 62.848 63.100 -0.038 0.000 0.793 343 P CB 0.581 32.309 31.700 0.046 0.000 0.984 344 V N 1.095 121.005 119.914 -0.007 0.000 2.071 344 V HA 0.178 4.298 4.120 -0.000 0.000 0.254 344 V C 0.593 176.710 176.094 0.038 0.000 1.456 344 V CA 0.569 62.864 62.300 -0.009 0.000 1.383 344 V CB -1.734 30.064 31.823 -0.043 0.000 1.433 344 V HN 0.514 nan 8.190 nan 0.000 0.499 345 E N 0.166 120.421 120.200 0.092 0.000 2.429 345 E HA 0.426 4.776 4.350 -0.000 0.000 0.276 345 E C -0.950 175.659 176.600 0.015 0.000 0.953 345 E CA -1.116 55.319 56.400 0.058 0.000 0.787 345 E CB 2.064 31.789 29.700 0.041 0.000 1.307 345 E HN 0.628 nan 8.360 nan 0.000 0.458 346 H N 2.338 121.347 119.070 -0.100 0.000 2.790 346 H HA 0.081 4.637 4.556 -0.000 0.000 0.358 346 H C -1.446 173.668 175.328 -0.357 0.000 1.103 346 H CA -0.931 55.026 56.048 -0.153 0.000 1.426 346 H CB 0.924 30.625 29.762 -0.101 0.000 1.424 346 H HN 0.264 nan 8.280 nan 0.000 0.599 347 P HA -0.076 nan 4.420 nan 0.000 0.240 347 P C 1.118 178.159 177.300 -0.431 0.000 1.190 347 P CA 0.767 63.151 63.100 -1.194 0.000 0.781 347 P CB 0.152 31.349 31.700 -0.838 0.000 0.931 348 F N 0.825 120.621 119.950 -0.257 0.000 2.063 348 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 348 F C 2.562 178.260 175.800 -0.170 0.000 1.109 348 F CA 0.712 58.563 58.000 -0.248 0.000 1.212 348 F CB -1.008 37.807 39.000 -0.307 0.000 0.973 348 F HN -0.229 nan 8.300 nan 0.000 0.480 349 I N -0.247 120.373 120.570 0.083 0.000 2.194 349 I HA -0.325 3.845 4.170 -0.000 0.000 0.246 349 I C 2.401 178.542 176.117 0.039 0.000 1.093 349 I CA 1.320 62.643 61.300 0.040 0.000 1.355 349 I CB -0.445 37.582 38.000 0.045 0.000 1.046 349 I HN 0.175 nan 8.210 nan 0.000 0.413 350 I N 0.946 121.549 120.570 0.055 0.000 2.233 350 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 350 I C 2.277 178.428 176.117 0.057 0.000 1.093 350 I CA 1.506 62.844 61.300 0.062 0.000 1.380 350 I CB -0.203 37.855 38.000 0.097 0.000 1.067 350 I HN 0.054 nan 8.210 nan 0.000 0.413 351 I N 0.315 120.923 120.570 0.062 0.000 2.264 351 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 351 I C 2.458 178.627 176.117 0.086 0.000 1.111 351 I CA 1.357 62.720 61.300 0.105 0.000 1.382 351 I CB -1.302 36.816 38.000 0.198 0.000 1.060 351 I HN 0.374 nan 8.210 nan 0.000 0.418 352 G N 0.406 109.233 108.800 0.045 0.000 2.575 352 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.215 352 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.215 352 G C 1.422 176.343 174.900 0.035 0.000 1.262 352 G CA 0.598 45.704 45.100 0.011 0.000 0.807 352 G HN 0.379 nan 8.290 nan 0.000 0.567 353 Q N -0.664 119.153 119.800 0.029 0.000 2.268 353 Q HA -0.209 4.131 4.340 -0.000 0.000 0.213 353 Q C 2.670 178.708 176.000 0.064 0.000 0.995 353 Q CA 1.626 57.452 55.803 0.039 0.000 0.901 353 Q CB -0.256 28.500 28.738 0.029 0.000 0.921 353 Q HN 0.361 nan 8.270 nan 0.000 0.421 354 M N -0.218 119.422 119.600 0.067 0.000 2.074 354 M HA -0.095 4.385 4.480 -0.000 0.000 0.259 354 M C 2.414 178.772 176.300 0.096 0.000 1.079 354 M CA 1.735 57.081 55.300 0.076 0.000 1.119 354 M CB -1.456 31.188 32.600 0.072 0.000 1.297 354 M HN 0.290 nan 8.290 nan 0.000 0.416 355 A N -0.027 122.852 122.820 0.099 0.000 1.958 355 A HA -0.182 4.138 4.320 -0.000 0.000 0.221 355 A C 2.498 180.174 177.584 0.154 0.000 1.178 355 A CA 2.435 54.538 52.037 0.111 0.000 0.642 355 A CB -0.908 18.153 19.000 0.101 0.000 0.816 355 A HN 0.551 nan 8.150 nan 0.000 0.453 356 S N -0.725 115.072 115.700 0.161 0.000 2.338 356 S HA -0.113 4.357 4.470 -0.000 0.000 0.218 356 S C 1.840 176.663 174.600 0.372 0.000 1.032 356 S CA 1.294 59.653 58.200 0.265 0.000 0.999 356 S CB -0.522 62.802 63.200 0.206 0.000 0.905 356 S HN 0.466 nan 8.310 nan 0.000 0.439 357 L N 1.880 123.243 121.223 0.234 0.000 2.081 357 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 357 L C 2.446 179.436 176.870 0.200 0.000 1.080 357 L CA 1.788 56.747 54.840 0.199 0.000 0.754 357 L CB -1.054 41.069 42.059 0.106 0.000 0.893 357 L HN 0.307 nan 8.230 nan 0.000 0.433 358 S N -2.028 113.770 115.700 0.164 0.000 2.356 358 S HA -0.272 4.198 4.470 -0.000 0.000 0.223 358 S C 2.050 176.716 174.600 0.110 0.000 1.032 358 S CA 1.318 59.584 58.200 0.109 0.000 1.005 358 S CB -0.605 62.649 63.200 0.089 0.000 0.867 358 S HN 0.616 nan 8.310 nan 0.000 0.449 359 Y N 1.192 121.509 120.300 0.027 0.000 2.053 359 Y HA -0.173 4.377 4.550 -0.000 0.000 0.277 359 Y C 1.780 177.606 175.900 -0.124 0.000 1.159 359 Y CA 2.131 60.181 58.100 -0.083 0.000 1.125 359 Y CB -0.938 37.441 38.460 -0.135 0.000 0.969 359 Y HN 0.349 nan 8.280 nan 0.000 0.492 360 F N -0.173 119.781 119.950 0.006 0.000 2.333 360 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 360 F C 2.333 178.081 175.800 -0.088 0.000 1.083 360 F CA 1.788 59.739 58.000 -0.081 0.000 1.395 360 F CB -0.669 38.367 39.000 0.060 0.000 1.056 360 F HN 0.049 nan 8.300 nan 0.000 0.529 361 T N -0.086 114.520 114.554 0.087 0.000 2.894 361 T HA -0.000 4.350 4.350 -0.000 0.000 0.258 361 T C 2.117 176.780 174.700 -0.062 0.000 1.043 361 T CA 0.793 62.909 62.100 0.027 0.000 1.141 361 T CB -0.290 68.595 68.868 0.029 0.000 0.873 361 T HN 0.167 nan 8.240 nan 0.000 0.449 362 I N 0.753 121.245 120.570 -0.131 0.000 2.454 362 I HA -0.108 4.062 4.170 -0.000 0.000 0.254 362 I C 2.007 178.003 176.117 -0.202 0.000 1.156 362 I CA 1.201 62.350 61.300 -0.252 0.000 1.433 362 I CB -0.255 37.567 38.000 -0.298 0.000 1.082 362 I HN 0.213 nan 8.210 nan 0.000 0.432 363 L N -0.548 120.593 121.223 -0.137 0.000 2.269 363 L HA -0.008 4.332 4.340 -0.000 0.000 0.200 363 L C 2.276 179.154 176.870 0.013 0.000 1.069 363 L CA 0.590 55.413 54.840 -0.028 0.000 0.804 363 L CB -0.098 41.805 42.059 -0.260 0.000 0.987 363 L HN 0.138 nan 8.230 nan 0.000 0.468 364 L N -0.859 120.366 121.223 0.003 0.000 2.209 364 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 364 L C 2.075 178.969 176.870 0.040 0.000 1.094 364 L CA 1.059 55.926 54.840 0.045 0.000 0.790 364 L CB 0.018 42.128 42.059 0.085 0.000 0.932 364 L HN 0.223 nan 8.230 nan 0.000 0.447 365 I N -1.387 119.197 120.570 0.022 0.000 3.136 365 I HA -0.089 4.081 4.170 -0.000 0.000 0.262 365 I C 2.125 178.239 176.117 -0.005 0.000 1.132 365 I CA 0.204 61.511 61.300 0.012 0.000 1.450 365 I CB 0.079 38.083 38.000 0.007 0.000 1.315 365 I HN 0.027 nan 8.210 nan 0.000 0.460 366 L N 0.400 121.594 121.223 -0.049 0.000 1.937 366 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 366 L C 2.550 179.391 176.870 -0.048 0.000 1.077 366 L CA 1.892 56.675 54.840 -0.096 0.000 0.758 366 L CB -0.754 41.176 42.059 -0.215 0.000 0.888 366 L HN 0.108 nan 8.230 nan 0.000 0.433 367 F N 0.395 120.309 119.950 -0.059 0.000 2.053 367 F HA -0.297 4.230 4.527 -0.000 0.000 0.295 367 F C -0.111 175.644 175.800 -0.076 0.000 1.102 367 F CA 2.065 60.023 58.000 -0.071 0.000 1.225 367 F CB -1.647 37.298 39.000 -0.092 0.000 0.961 367 F HN 0.239 nan 8.300 nan 0.000 0.495 368 P HA -0.103 nan 4.420 nan 0.000 0.220 368 P C 1.280 178.595 177.300 0.024 0.000 1.148 368 P CA 1.709 64.837 63.100 0.047 0.000 0.803 368 P CB -0.174 31.549 31.700 0.037 0.000 0.782 369 T N 0.662 115.233 114.554 0.027 0.000 2.735 369 T HA -0.011 4.339 4.350 -0.000 0.000 0.256 369 T C 1.895 176.600 174.700 0.009 0.000 1.042 369 T CA 0.790 62.896 62.100 0.010 0.000 1.147 369 T CB -0.502 68.367 68.868 0.000 0.000 0.865 369 T HN -0.075 nan 8.240 nan 0.000 0.421 370 I N 1.866 122.443 120.570 0.012 0.000 2.335 370 I HA -0.123 4.047 4.170 -0.000 0.000 0.251 370 I C 2.760 178.888 176.117 0.019 0.000 1.129 370 I CA 1.305 62.614 61.300 0.014 0.000 1.402 370 I CB -1.912 36.097 38.000 0.015 0.000 1.069 370 I HN 0.309 nan 8.210 nan 0.000 0.424 371 G N 0.573 109.385 108.800 0.020 0.000 2.459 371 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 371 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 371 G C 1.683 176.565 174.900 -0.030 0.000 1.183 371 G CA 1.449 46.533 45.100 -0.026 0.000 0.776 371 G HN 0.319 nan 8.290 nan 0.000 0.552 372 T N 1.162 115.704 114.554 -0.020 0.000 2.652 372 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 372 T C 2.260 176.964 174.700 0.007 0.000 1.039 372 T CA 1.341 63.436 62.100 -0.008 0.000 1.153 372 T CB -0.364 68.503 68.868 -0.002 0.000 0.863 372 T HN 0.123 nan 8.240 nan 0.000 0.428 373 L N 1.321 122.548 121.223 0.008 0.000 1.978 373 L HA -0.167 4.173 4.340 -0.000 0.000 0.218 373 L C 2.380 179.261 176.870 0.018 0.000 1.075 373 L CA 1.986 56.834 54.840 0.012 0.000 0.767 373 L CB -0.753 41.311 42.059 0.009 0.000 0.890 373 L HN 0.289 nan 8.230 nan 0.000 0.434 374 E N -0.703 119.508 120.200 0.018 0.000 2.130 374 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 374 E C 1.959 178.587 176.600 0.046 0.000 0.998 374 E CA 1.333 57.750 56.400 0.027 0.000 0.806 374 E CB -0.169 29.544 29.700 0.022 0.000 0.738 374 E HN 0.547 nan 8.360 nan 0.000 0.459 375 N N 0.669 119.399 118.700 0.049 0.000 2.104 375 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 375 N C 1.482 177.058 175.510 0.110 0.000 1.024 375 N CA 1.158 54.267 53.050 0.099 0.000 0.853 375 N CB -0.091 38.438 38.487 0.070 0.000 1.008 375 N HN 0.160 nan 8.380 nan 0.000 0.424 376 K N 0.277 120.714 120.400 0.062 0.000 2.148 376 K HA 0.061 4.381 4.320 -0.000 0.000 0.204 376 K C 1.959 178.570 176.600 0.018 0.000 1.050 376 K CA 0.824 57.136 56.287 0.042 0.000 0.942 376 K CB -0.079 32.437 32.500 0.027 0.000 0.724 376 K HN 0.173 nan 8.250 nan 0.000 0.446 377 M N 0.493 120.104 119.600 0.018 0.000 2.460 377 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 377 M C 1.535 177.825 176.300 -0.017 0.000 1.071 377 M CA 1.132 56.433 55.300 0.001 0.000 1.096 377 M CB 0.042 32.648 32.600 0.009 0.000 1.408 377 M HN 0.123 nan 8.290 nan 0.000 0.463 378 L N -0.786 120.430 121.223 -0.012 0.000 2.529 378 L HA 0.079 4.419 4.340 -0.000 0.000 0.223 378 L C 0.456 177.197 176.870 -0.216 0.000 1.113 378 L CA 0.018 54.812 54.840 -0.077 0.000 0.861 378 L CB -0.044 42.025 42.059 0.016 0.000 1.012 378 L HN 0.407 nan 8.230 nan 0.000 0.461 379 N N -1.408 117.211 118.700 -0.135 0.000 2.995 379 N HA -0.210 4.530 4.740 -0.000 0.000 0.247 379 N C -0.603 174.811 175.510 -0.161 0.000 1.129 379 N CA 0.394 53.357 53.050 -0.145 0.000 0.721 379 N CB -1.478 36.902 38.487 -0.179 0.000 1.079 379 N HN 0.305 nan 8.380 nan 0.000 0.553 380 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 0.001 0.000 1.940 380 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 380 Y HN 0.000 nan 8.280 nan 0.000 0.758