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 3h1h_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 0.000 177.593 177.584 0.016 0.000 1.274 2 A CA 0.000 52.046 52.037 0.014 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 P HA -0.058 nan 4.420 nan 0.000 0.210 3 P C 0.069 177.378 177.300 0.015 0.000 1.189 3 P CA 1.218 64.326 63.100 0.013 0.000 0.920 3 P CB -0.370 31.337 31.700 0.011 0.000 0.782 4 N N 0.293 119.002 118.700 0.016 0.000 2.479 4 N HA 0.047 4.787 4.740 0.000 0.000 0.285 4 N C 1.037 176.561 175.510 0.022 0.000 1.075 4 N CA -0.455 52.605 53.050 0.016 0.000 0.967 4 N CB 1.593 40.089 38.487 0.015 0.000 1.137 4 N HN -0.128 nan 8.380 nan 0.000 0.472 5 I N 1.264 121.846 120.570 0.020 0.000 2.335 5 I HA -0.218 3.952 4.170 0.000 0.000 0.251 5 I C 2.403 178.543 176.117 0.039 0.000 1.129 5 I CA 0.990 62.309 61.300 0.031 0.000 1.402 5 I CB -1.045 36.958 38.000 0.005 0.000 1.069 5 I HN 0.708 nan 8.210 nan 0.000 0.424 6 R N 1.393 121.904 120.500 0.018 0.000 2.139 6 R HA -0.197 4.143 4.340 0.000 0.000 0.243 6 R C 2.042 178.367 176.300 0.042 0.000 1.145 6 R CA 1.518 57.630 56.100 0.020 0.000 0.976 6 R CB 0.125 30.433 30.300 0.013 0.000 0.866 6 R HN 0.405 nan 8.270 nan 0.000 0.449 7 K N -0.972 119.453 120.400 0.042 0.000 2.244 7 K HA 0.025 4.345 4.320 0.000 0.000 0.200 7 K C 2.179 178.807 176.600 0.046 0.000 1.052 7 K CA 0.958 57.270 56.287 0.040 0.000 0.980 7 K CB 0.282 32.799 32.500 0.029 0.000 0.838 7 K HN 0.163 nan 8.250 nan 0.000 0.481 8 S N 0.472 116.205 115.700 0.054 0.000 2.345 8 S HA -0.146 4.324 4.470 0.000 0.000 0.219 8 S C 0.938 175.575 174.600 0.062 0.000 1.031 8 S CA 0.400 58.629 58.200 0.048 0.000 0.984 8 S CB -0.795 62.431 63.200 0.044 0.000 0.874 8 S HN 0.333 nan 8.310 nan 0.000 0.451 9 H N 5.683 124.752 119.070 -0.001 0.000 3.195 9 H HA 0.069 4.625 4.556 0.000 0.000 0.302 9 H C -1.450 173.876 175.328 -0.003 0.000 0.950 9 H CA -0.276 55.770 56.048 -0.003 0.000 1.398 9 H CB 0.706 30.466 29.762 -0.003 0.000 1.377 9 H HN 0.136 nan 8.280 nan 0.000 0.572 10 P HA -0.163 nan 4.420 nan 0.000 0.223 10 P C 0.880 178.128 177.300 -0.087 0.000 1.144 10 P CA 1.222 64.208 63.100 -0.190 0.000 0.783 10 P CB 0.508 32.073 31.700 -0.226 0.000 0.771 11 L N -1.681 119.552 121.223 0.017 0.000 2.433 11 L HA 0.114 4.454 4.340 0.000 0.000 0.200 11 L C 2.749 179.747 176.870 0.214 0.000 1.059 11 L CA 0.266 55.215 54.840 0.182 0.000 0.835 11 L CB -0.669 41.538 42.059 0.246 0.000 1.076 11 L HN -0.172 nan 8.230 nan 0.000 0.481 12 L N 0.596 122.022 121.223 0.339 0.000 2.042 12 L HA -0.276 4.064 4.340 0.000 0.000 0.210 12 L C 2.643 179.562 176.870 0.082 0.000 1.076 12 L CA 1.497 56.400 54.840 0.105 0.000 0.749 12 L CB -0.608 41.460 42.059 0.015 0.000 0.893 12 L HN 0.322 nan 8.230 nan 0.000 0.432 13 K N 0.376 120.838 120.400 0.103 0.000 2.089 13 K HA -0.255 4.065 4.320 0.000 0.000 0.210 13 K C 2.100 178.723 176.600 0.039 0.000 1.048 13 K CA 1.802 58.123 56.287 0.058 0.000 0.926 13 K CB -0.079 32.448 32.500 0.045 0.000 0.714 13 K HN 0.269 nan 8.250 nan 0.000 0.448 14 M N 0.302 119.927 119.600 0.040 0.000 2.077 14 M HA -0.123 4.357 4.480 0.000 0.000 0.261 14 M C 2.282 178.595 176.300 0.021 0.000 1.070 14 M CA 1.466 56.782 55.300 0.027 0.000 1.125 14 M CB -0.281 32.331 32.600 0.021 0.000 1.339 14 M HN 0.143 nan 8.290 nan 0.000 0.409 15 I N 0.559 121.140 120.570 0.019 0.000 2.335 15 I HA -0.315 3.855 4.170 0.000 0.000 0.251 15 I C 2.169 178.280 176.117 -0.010 0.000 1.129 15 I CA 1.302 62.601 61.300 -0.002 0.000 1.402 15 I CB -0.587 37.410 38.000 -0.006 0.000 1.069 15 I HN 0.428 nan 8.210 nan 0.000 0.424 16 N N 1.489 120.193 118.700 0.006 0.000 2.109 16 N HA -0.149 4.591 4.740 0.000 0.000 0.188 16 N C 1.294 176.807 175.510 0.004 0.000 1.034 16 N CA 1.328 54.384 53.050 0.010 0.000 0.846 16 N CB -0.129 38.371 38.487 0.022 0.000 1.010 16 N HN 0.144 nan 8.380 nan 0.000 0.425 17 N N -0.331 118.373 118.700 0.007 0.000 2.627 17 N HA -0.031 4.709 4.740 0.000 0.000 0.196 17 N C -0.058 175.434 175.510 -0.031 0.000 1.268 17 N CA 0.830 53.879 53.050 -0.003 0.000 0.904 17 N CB 0.046 38.541 38.487 0.014 0.000 1.016 17 N HN 0.456 nan 8.380 nan 0.000 0.448 18 S N -1.954 113.718 115.700 -0.046 0.000 2.976 18 S HA 0.302 4.772 4.470 0.000 0.000 0.252 18 S C 0.488 174.952 174.600 -0.226 0.000 0.940 18 S CA -0.457 57.701 58.200 -0.070 0.000 1.283 18 S CB -0.036 63.275 63.200 0.186 0.000 1.194 18 S HN 0.139 nan 8.310 nan 0.000 0.662 19 L N 0.039 121.122 121.223 -0.234 0.000 4.368 19 L HA 0.487 4.827 4.340 0.000 0.000 0.430 19 L C 0.426 177.277 176.870 -0.033 0.000 1.098 19 L CA 0.252 54.870 54.840 -0.370 0.000 1.557 19 L CB 0.428 42.364 42.059 -0.206 0.000 1.638 19 L HN 0.254 nan 8.230 nan 0.000 0.622 20 I N -1.260 119.346 120.570 0.060 0.000 4.079 20 I HA 0.118 4.288 4.170 0.000 0.000 0.276 20 I C 0.441 176.681 176.117 0.205 0.000 1.146 20 I CA 0.262 61.675 61.300 0.189 0.000 1.324 20 I CB 0.800 38.852 38.000 0.086 0.000 1.638 20 I HN -0.058 nan 8.210 nan 0.000 0.436 21 D N 1.336 121.805 120.400 0.116 0.000 2.395 21 D HA 0.175 4.815 4.640 0.000 0.000 0.213 21 D C 0.184 176.535 176.300 0.085 0.000 1.110 21 D CA -0.073 53.988 54.000 0.103 0.000 0.835 21 D CB 0.483 41.322 40.800 0.064 0.000 0.965 21 D HN -0.060 nan 8.370 nan 0.000 0.505 22 L N 1.841 123.109 121.223 0.076 0.000 2.513 22 L HA 0.271 4.611 4.340 0.000 0.000 0.272 22 L C -2.468 174.458 176.870 0.094 0.000 1.187 22 L CA -1.580 53.268 54.840 0.013 0.000 0.895 22 L CB 0.272 42.262 42.059 -0.115 0.000 1.147 22 L HN -0.224 nan 8.230 nan 0.000 0.483 23 P HA 0.258 nan 4.420 nan 0.000 0.270 23 P C -1.246 176.096 177.300 0.070 0.000 1.242 23 P CA 0.129 63.269 63.100 0.066 0.000 0.768 23 P CB 0.713 32.429 31.700 0.026 0.000 0.820 24 A N 5.878 128.777 122.820 0.133 0.000 2.365 24 A HA 0.725 5.045 4.320 0.000 0.000 0.318 24 A C -2.657 174.963 177.584 0.061 0.000 1.091 24 A CA -2.238 49.853 52.037 0.089 0.000 0.763 24 A CB 0.718 19.822 19.000 0.173 0.000 1.248 24 A HN 0.268 nan 8.150 nan 0.000 0.442 25 P HA 0.061 nan 4.420 nan 0.000 0.268 25 P C 0.903 178.194 177.300 -0.016 0.000 1.208 25 P CA 0.289 63.349 63.100 -0.067 0.000 0.777 25 P CB 0.763 32.364 31.700 -0.165 0.000 0.875 26 S N 0.475 116.151 115.700 -0.040 0.000 2.470 26 S HA -0.075 4.395 4.470 0.000 0.000 0.225 26 S C 1.072 175.628 174.600 -0.072 0.000 1.006 26 S CA 0.395 58.558 58.200 -0.062 0.000 0.934 26 S CB -0.751 62.375 63.200 -0.123 0.000 0.778 26 S HN 0.567 nan 8.310 nan 0.000 0.517 27 N N 2.361 120.994 118.700 -0.110 0.000 2.279 27 N HA 0.118 4.858 4.740 0.000 0.000 0.226 27 N C 0.355 175.718 175.510 -0.245 0.000 1.126 27 N CA -0.454 52.514 53.050 -0.137 0.000 0.846 27 N CB -0.458 37.959 38.487 -0.116 0.000 1.050 27 N HN 0.680 nan 8.380 nan 0.000 0.502 28 I N -0.383 119.989 120.570 -0.329 0.000 2.634 28 I HA 0.225 4.395 4.170 0.000 0.000 0.284 28 I C 0.645 176.585 176.117 -0.295 0.000 1.124 28 I CA -0.801 60.103 61.300 -0.659 0.000 1.417 28 I CB 0.845 38.243 38.000 -1.003 0.000 1.396 28 I HN 0.016 nan 8.210 nan 0.000 0.571 29 S N 4.052 119.607 115.700 -0.242 0.000 2.690 29 S HA 0.612 5.082 4.470 0.000 0.000 0.285 29 S C 1.218 175.898 174.600 0.133 0.000 1.135 29 S CA -0.282 57.944 58.200 0.043 0.000 1.020 29 S CB 1.326 64.637 63.200 0.185 0.000 1.159 29 S HN 0.861 nan 8.310 nan 0.000 0.534 30 A N -0.565 122.253 122.820 -0.004 0.000 2.019 30 A HA 0.004 4.324 4.320 0.000 0.000 0.219 30 A C 1.622 179.094 177.584 -0.186 0.000 1.164 30 A CA 1.000 52.931 52.037 -0.175 0.000 0.644 30 A CB -1.268 17.523 19.000 -0.348 0.000 0.805 30 A HN 0.886 nan 8.150 nan 0.000 0.449 31 W N -1.416 120.061 121.300 0.295 0.000 2.538 31 W HA -0.078 4.582 4.660 0.000 0.000 0.254 31 W C 1.848 178.508 176.519 0.235 0.000 1.249 31 W CA -0.107 57.447 57.345 0.349 0.000 1.253 31 W CB -0.197 29.443 29.460 0.299 0.000 1.130 31 W HN 0.468 nan 8.180 nan 0.000 0.618 32 W N 0.027 121.380 121.300 0.089 0.000 3.139 32 W HA -0.030 4.630 4.660 0.000 0.000 0.260 32 W C 0.889 177.400 176.519 -0.013 0.000 1.312 32 W CA 0.172 57.553 57.345 0.060 0.000 1.606 32 W CB -0.383 29.056 29.460 -0.036 0.000 1.118 32 W HN -0.085 nan 8.180 nan 0.000 0.675 33 N N 0.396 119.070 118.700 -0.043 0.000 2.453 33 N HA -0.124 4.616 4.740 0.000 0.000 0.183 33 N C 1.093 176.416 175.510 -0.310 0.000 1.041 33 N CA 1.079 54.000 53.050 -0.215 0.000 0.900 33 N CB -0.731 37.517 38.487 -0.398 0.000 0.961 33 N HN -0.018 nan 8.380 nan 0.000 0.443 34 F N 0.175 120.190 119.950 0.108 0.000 2.365 34 F HA 0.114 4.641 4.527 0.000 0.000 0.300 34 F C 2.388 178.114 175.800 -0.123 0.000 1.090 34 F CA 0.560 58.570 58.000 0.018 0.000 1.408 34 F CB -0.950 38.114 39.000 0.106 0.000 1.060 34 F HN 0.046 nan 8.300 nan 0.000 0.534 35 G N 0.110 108.969 108.800 0.099 0.000 2.453 35 G HA2 -0.278 3.682 3.960 0.000 0.000 0.215 35 G HA3 -0.278 3.682 3.960 0.000 0.000 0.215 35 G C 1.842 176.713 174.900 -0.048 0.000 1.201 35 G CA 1.293 46.371 45.100 -0.037 0.000 0.784 35 G HN 0.427 nan 8.290 nan 0.000 0.545 36 S N 0.874 116.594 115.700 0.032 0.000 2.370 36 S HA -0.053 4.417 4.470 0.000 0.000 0.226 36 S C 2.373 176.955 174.600 -0.031 0.000 1.033 36 S CA 1.301 59.519 58.200 0.030 0.000 1.011 36 S CB -0.524 62.734 63.200 0.096 0.000 0.852 36 S HN 0.286 nan 8.310 nan 0.000 0.457 37 L N 0.971 122.168 121.223 -0.045 0.000 1.994 37 L HA -0.075 4.265 4.340 0.000 0.000 0.208 37 L C 2.739 179.505 176.870 -0.173 0.000 1.071 37 L CA 1.339 56.154 54.840 -0.042 0.000 0.745 37 L CB -0.803 41.261 42.059 0.009 0.000 0.892 37 L HN 0.294 nan 8.230 nan 0.000 0.431 38 L N -0.295 120.758 121.223 -0.284 0.000 2.051 38 L HA -0.288 4.052 4.340 0.000 0.000 0.214 38 L C 2.878 179.490 176.870 -0.431 0.000 1.076 38 L CA 1.385 55.908 54.840 -0.529 0.000 0.758 38 L CB -0.764 40.991 42.059 -0.508 0.000 0.890 38 L HN 0.308 nan 8.230 nan 0.000 0.433 39 A N -0.341 122.343 122.820 -0.226 0.000 1.858 39 A HA -0.156 4.164 4.320 0.000 0.000 0.216 39 A C 2.300 179.811 177.584 -0.121 0.000 1.190 39 A CA 1.902 53.859 52.037 -0.134 0.000 0.617 39 A CB -0.901 18.061 19.000 -0.063 0.000 0.827 39 A HN 0.183 nan 8.150 nan 0.000 0.443 40 V N -0.898 118.957 119.914 -0.098 0.000 2.287 40 V HA -0.340 3.780 4.120 0.000 0.000 0.248 40 V C 2.674 178.709 176.094 -0.099 0.000 1.053 40 V CA 1.945 64.203 62.300 -0.069 0.000 1.027 40 V CB -1.383 30.419 31.823 -0.034 0.000 0.646 40 V HN 0.775 nan 8.190 nan 0.000 0.447 41 C N -0.308 118.886 119.300 -0.176 0.000 2.391 41 C HA -0.214 4.246 4.460 0.000 0.000 0.276 41 C C 2.678 177.588 174.990 -0.134 0.000 1.217 41 C CA 1.746 60.614 59.018 -0.249 0.000 1.766 41 C CB -1.065 26.283 27.740 -0.653 0.000 2.046 41 C HN 0.614 nan 8.230 nan 0.000 0.475 42 L N 0.477 121.625 121.223 -0.126 0.000 1.994 42 L HA -0.087 4.253 4.340 0.000 0.000 0.208 42 L C 2.402 179.278 176.870 0.009 0.000 1.071 42 L CA 2.208 57.120 54.840 0.119 0.000 0.745 42 L CB -0.782 41.316 42.059 0.066 0.000 0.892 42 L HN 0.340 nan 8.230 nan 0.000 0.431 43 M N -1.357 118.222 119.600 -0.035 0.000 2.202 43 M HA -0.205 4.275 4.480 0.000 0.000 0.262 43 M C 1.968 178.252 176.300 -0.026 0.000 1.063 43 M CA 2.107 57.382 55.300 -0.042 0.000 1.097 43 M CB -0.483 32.096 32.600 -0.035 0.000 1.382 43 M HN 0.306 nan 8.290 nan 0.000 0.413 44 T N -0.405 114.144 114.554 -0.009 0.000 2.812 44 T HA -0.113 4.237 4.350 0.000 0.000 0.264 44 T C 1.871 176.609 174.700 0.063 0.000 1.042 44 T CA 0.888 62.998 62.100 0.018 0.000 1.140 44 T CB -0.061 68.815 68.868 0.012 0.000 0.870 44 T HN 0.323 nan 8.240 nan 0.000 0.445 45 Q N 0.719 120.570 119.800 0.085 0.000 2.020 45 Q HA 0.014 4.354 4.340 0.000 0.000 0.202 45 Q C 2.458 178.511 176.000 0.088 0.000 0.982 45 Q CA 1.282 57.177 55.803 0.154 0.000 0.838 45 Q CB -0.663 28.135 28.738 0.100 0.000 0.899 45 Q HN 0.534 nan 8.270 nan 0.000 0.423 46 I N 0.425 120.955 120.570 -0.066 0.000 2.194 46 I HA -0.306 3.864 4.170 0.000 0.000 0.246 46 I C 2.313 178.354 176.117 -0.126 0.000 1.093 46 I CA 0.714 61.896 61.300 -0.197 0.000 1.355 46 I CB -0.317 37.504 38.000 -0.298 0.000 1.046 46 I HN 0.148 nan 8.210 nan 0.000 0.413 47 L N 0.707 121.895 121.223 -0.058 0.000 1.961 47 L HA -0.219 4.121 4.340 0.000 0.000 0.210 47 L C 2.883 179.727 176.870 -0.043 0.000 1.072 47 L CA 2.692 57.510 54.840 -0.036 0.000 0.749 47 L CB -1.049 41.001 42.059 -0.016 0.000 0.889 47 L HN 0.459 nan 8.230 nan 0.000 0.432 48 T N -3.278 111.272 114.554 -0.007 0.000 2.803 48 T HA -0.112 4.238 4.350 0.000 0.000 0.269 48 T C 1.943 176.516 174.700 -0.211 0.000 1.052 48 T CA 1.095 63.181 62.100 -0.023 0.000 1.136 48 T CB -1.396 67.543 68.868 0.118 0.000 0.864 48 T HN 0.414 nan 8.240 nan 0.000 0.467 49 G N 1.621 110.227 108.800 -0.323 0.000 2.433 49 G HA2 -0.049 3.911 3.960 0.000 0.000 0.216 49 G HA3 -0.049 3.911 3.960 0.000 0.000 0.216 49 G C 1.545 176.248 174.900 -0.329 0.000 1.186 49 G CA 0.822 45.569 45.100 -0.589 0.000 0.779 49 G HN 0.518 nan 8.290 nan 0.000 0.543 50 L N -0.053 121.029 121.223 -0.235 0.000 1.989 50 L HA -0.092 4.248 4.340 0.000 0.000 0.211 50 L C 2.977 179.822 176.870 -0.041 0.000 1.071 50 L CA 0.860 55.619 54.840 -0.134 0.000 0.749 50 L CB -0.508 41.522 42.059 -0.049 0.000 0.890 50 L HN 0.184 nan 8.230 nan 0.000 0.431 51 L N -0.591 120.612 121.223 -0.033 0.000 2.051 51 L HA -0.312 4.028 4.340 0.000 0.000 0.214 51 L C 2.511 179.433 176.870 0.087 0.000 1.076 51 L CA 1.456 56.312 54.840 0.028 0.000 0.758 51 L CB -0.436 41.635 42.059 0.019 0.000 0.890 51 L HN 0.334 nan 8.230 nan 0.000 0.433 52 L N -1.105 120.125 121.223 0.012 0.000 2.072 52 L HA -0.120 4.220 4.340 0.000 0.000 0.205 52 L C 2.799 179.755 176.870 0.145 0.000 1.079 52 L CA 0.932 55.813 54.840 0.069 0.000 0.752 52 L CB -0.676 41.342 42.059 -0.067 0.000 0.906 52 L HN 0.227 nan 8.230 nan 0.000 0.436 53 A N -0.102 122.788 122.820 0.117 0.000 2.076 53 A HA -0.179 4.141 4.320 0.000 0.000 0.220 53 A C 2.081 179.799 177.584 0.223 0.000 1.160 53 A CA 1.323 53.534 52.037 0.289 0.000 0.653 53 A CB -0.484 18.723 19.000 0.345 0.000 0.801 53 A HN 0.408 nan 8.150 nan 0.000 0.455 54 M N -1.173 118.471 119.600 0.074 0.000 2.691 54 M HA 0.036 4.516 4.480 0.000 0.000 0.227 54 M C 0.413 176.473 176.300 -0.400 0.000 1.120 54 M CA 0.836 56.057 55.300 -0.131 0.000 1.034 54 M CB -0.280 32.190 32.600 -0.216 0.000 1.675 54 M HN 0.590 nan 8.290 nan 0.000 0.514 55 H N -3.321 115.823 119.070 0.122 0.000 3.726 55 H HA 0.148 4.704 4.556 0.000 0.000 0.262 55 H C -0.698 174.691 175.328 0.101 0.000 1.181 55 H CA -0.428 55.684 56.048 0.106 0.000 1.143 55 H CB 0.722 30.566 29.762 0.136 0.000 1.627 55 H HN 0.213 nan 8.280 nan 0.000 0.750 56 Y N 1.648 121.973 120.300 0.041 0.000 2.335 56 Y HA 0.508 5.058 4.550 0.000 0.000 0.323 56 Y C -0.340 175.446 175.900 -0.189 0.000 1.224 56 Y CA -0.255 57.806 58.100 -0.066 0.000 1.241 56 Y CB 1.287 39.702 38.460 -0.075 0.000 1.235 56 Y HN -0.113 nan 8.280 nan 0.000 0.492 57 T N 4.622 118.540 114.554 -1.060 0.000 2.841 57 T HA 0.596 4.946 4.350 0.000 0.000 0.285 57 T C -0.939 172.993 174.700 -1.282 0.000 0.991 57 T CA -0.511 61.060 62.100 -0.881 0.000 0.966 57 T CB 0.984 69.547 68.868 -0.508 0.000 0.962 57 T HN 0.764 nan 8.240 nan 0.000 0.438 58 A N 3.297 125.569 122.820 -0.914 0.000 2.923 58 A HA 0.601 4.921 4.320 0.000 0.000 0.306 58 A C -0.260 177.067 177.584 -0.429 0.000 1.542 58 A CA -0.273 51.388 52.037 -0.626 0.000 1.225 58 A CB -0.478 18.319 19.000 -0.338 0.000 1.147 58 A HN 0.802 nan 8.150 nan 0.000 0.542 59 D N 0.476 120.598 120.400 -0.462 0.000 2.931 59 D HA 0.288 4.928 4.640 0.000 0.000 0.215 59 D C 1.352 177.379 176.300 -0.454 0.000 1.297 59 D CA 0.340 54.102 54.000 -0.397 0.000 0.892 59 D CB 1.340 41.957 40.800 -0.305 0.000 1.642 59 D HN 0.257 nan 8.370 nan 0.000 0.560 60 T N -0.098 114.112 114.554 -0.574 0.000 2.751 60 T HA -0.282 4.068 4.350 0.000 0.000 0.268 60 T C 1.743 176.264 174.700 -0.299 0.000 1.045 60 T CA 1.791 63.488 62.100 -0.673 0.000 1.142 60 T CB -0.432 68.128 68.868 -0.513 0.000 0.851 60 T HN 0.340 nan 8.240 nan 0.000 0.474 61 S N 0.462 116.031 115.700 -0.220 0.000 2.562 61 S HA 0.286 4.756 4.470 0.000 0.000 0.221 61 S C 1.571 176.110 174.600 -0.102 0.000 0.975 61 S CA 0.048 58.174 58.200 -0.123 0.000 0.918 61 S CB -0.372 62.760 63.200 -0.114 0.000 0.772 61 S HN 0.609 nan 8.310 nan 0.000 0.531 62 L N -0.697 120.434 121.223 -0.155 0.000 3.076 62 L HA 0.466 4.806 4.340 0.000 0.000 0.271 62 L C 2.509 179.288 176.870 -0.152 0.000 1.152 62 L CA 0.458 55.213 54.840 -0.142 0.000 0.996 62 L CB -0.474 41.463 42.059 -0.203 0.000 1.453 62 L HN 0.258 nan 8.230 nan 0.000 0.571 63 A N 1.211 123.912 122.820 -0.198 0.000 1.859 63 A HA -0.316 4.004 4.320 0.000 0.000 0.218 63 A C 2.058 179.703 177.584 0.102 0.000 1.209 63 A CA 2.270 54.230 52.037 -0.129 0.000 0.639 63 A CB -1.017 17.965 19.000 -0.031 0.000 0.835 63 A HN 0.363 nan 8.150 nan 0.000 0.450 64 F N 1.838 121.844 119.950 0.093 0.000 2.063 64 F HA -0.285 4.242 4.527 0.000 0.000 0.298 64 F C 2.830 178.670 175.800 0.067 0.000 1.109 64 F CA 2.634 60.697 58.000 0.106 0.000 1.212 64 F CB -0.339 38.724 39.000 0.106 0.000 0.973 64 F HN 0.328 nan 8.300 nan 0.000 0.480 65 S N -0.794 114.981 115.700 0.124 0.000 2.461 65 S HA -0.111 4.359 4.470 0.000 0.000 0.228 65 S C 2.090 176.688 174.600 -0.004 0.000 1.005 65 S CA 0.760 58.992 58.200 0.053 0.000 0.942 65 S CB -1.004 62.267 63.200 0.117 0.000 0.776 65 S HN 0.537 nan 8.310 nan 0.000 0.514 66 S N 1.612 117.289 115.700 -0.038 0.000 2.371 66 S HA -0.007 4.463 4.470 0.000 0.000 0.224 66 S C 1.799 176.449 174.600 0.083 0.000 1.029 66 S CA 0.901 59.080 58.200 -0.035 0.000 0.978 66 S CB -0.991 62.118 63.200 -0.150 0.000 0.833 66 S HN 0.353 nan 8.310 nan 0.000 0.466 67 V N 2.672 122.616 119.914 0.050 0.000 2.307 67 V HA -0.093 4.027 4.120 0.000 0.000 0.245 67 V C 3.169 179.229 176.094 -0.056 0.000 1.045 67 V CA 1.684 63.996 62.300 0.021 0.000 1.024 67 V CB -1.501 30.280 31.823 -0.070 0.000 0.651 67 V HN 0.659 nan 8.190 nan 0.000 0.449 68 A N -0.150 122.569 122.820 -0.169 0.000 1.858 68 A HA -0.311 4.009 4.320 0.000 0.000 0.216 68 A C 2.275 179.860 177.584 0.001 0.000 1.190 68 A CA 2.057 54.014 52.037 -0.133 0.000 0.617 68 A CB -1.006 17.887 19.000 -0.178 0.000 0.827 68 A HN 0.737 nan 8.150 nan 0.000 0.443 69 H N 0.184 119.221 119.070 -0.054 0.000 2.422 69 H HA -0.113 4.443 4.556 0.000 0.000 0.298 69 H C 1.807 177.110 175.328 -0.041 0.000 1.098 69 H CA 2.119 58.149 56.048 -0.030 0.000 1.315 69 H CB -0.557 29.194 29.762 -0.019 0.000 1.382 69 H HN 0.391 nan 8.280 nan 0.000 0.523 70 T N 0.321 114.922 114.554 0.079 0.000 2.674 70 T HA -0.142 4.208 4.350 0.000 0.000 0.265 70 T C 2.486 177.136 174.700 -0.084 0.000 1.039 70 T CA 1.598 63.680 62.100 -0.031 0.000 1.150 70 T CB -0.695 68.205 68.868 0.054 0.000 0.864 70 T HN 0.499 nan 8.240 nan 0.000 0.427 71 C N 1.037 120.332 119.300 -0.008 0.000 2.435 71 C HA 0.071 4.531 4.460 0.000 0.000 0.279 71 C C 2.850 177.875 174.990 0.058 0.000 1.321 71 C CA 0.318 59.380 59.018 0.073 0.000 1.752 71 C CB -1.002 26.797 27.740 0.097 0.000 1.959 71 C HN 0.497 nan 8.230 nan 0.000 0.500 72 R N 0.733 121.215 120.500 -0.030 0.000 2.127 72 R HA 0.035 4.375 4.340 0.000 0.000 0.217 72 R C 1.517 177.745 176.300 -0.119 0.000 1.074 72 R CA 0.922 56.988 56.100 -0.056 0.000 0.991 72 R CB -0.024 30.247 30.300 -0.049 0.000 0.895 72 R HN 0.593 nan 8.270 nan 0.000 0.450 73 N N -0.644 117.907 118.700 -0.247 0.000 2.382 73 N HA 0.051 4.791 4.740 0.000 0.000 0.200 73 N C -0.205 175.154 175.510 -0.251 0.000 1.122 73 N CA 0.193 53.075 53.050 -0.280 0.000 0.870 73 N CB 0.882 39.101 38.487 -0.447 0.000 1.176 73 N HN -0.124 nan 8.380 nan 0.000 0.474 74 V N 3.853 123.594 119.914 -0.289 0.000 2.470 74 V HA 0.061 4.181 4.120 0.000 0.000 0.276 74 V C 0.450 176.441 176.094 -0.171 0.000 1.040 74 V CA -0.562 61.576 62.300 -0.269 0.000 1.008 74 V CB 0.752 32.300 31.823 -0.458 0.000 0.990 74 V HN 0.128 nan 8.190 nan 0.000 0.477 75 Q N 5.022 124.741 119.800 -0.135 0.000 2.520 75 Q HA -0.088 4.252 4.340 0.000 0.000 0.320 75 Q C 0.226 176.142 176.000 -0.141 0.000 1.104 75 Q CA 0.729 56.425 55.803 -0.177 0.000 1.062 75 Q CB -0.587 28.126 28.738 -0.042 0.000 1.005 75 Q HN 0.849 nan 8.270 nan 0.000 0.390 76 Y N -0.389 119.840 120.300 -0.120 0.000 4.668 76 Y HA -0.334 4.216 4.550 0.000 0.000 0.234 76 Y C 1.554 177.178 175.900 -0.459 0.000 1.056 76 Y CA 0.467 58.320 58.100 -0.411 0.000 2.025 76 Y CB -1.779 36.490 38.460 -0.319 0.000 1.613 76 Y HN 0.747 nan 8.280 nan 0.000 0.653 77 G N 0.934 109.625 108.800 -0.181 0.000 2.446 77 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 77 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 77 G C 1.377 176.221 174.900 -0.093 0.000 1.168 77 G CA 1.158 46.185 45.100 -0.122 0.000 0.771 77 G HN 0.784 nan 8.290 nan 0.000 0.551 78 W N 0.834 122.122 121.300 -0.020 0.000 2.321 78 W HA -0.125 4.535 4.660 0.000 0.000 0.306 78 W C 1.835 178.376 176.519 0.037 0.000 1.217 78 W CA 1.006 58.353 57.345 0.003 0.000 1.257 78 W CB -1.310 28.143 29.460 -0.012 0.000 1.145 78 W HN 0.203 nan 8.180 nan 0.000 0.509 79 L N 1.831 122.377 121.223 -1.128 0.000 1.994 79 L HA -0.131 4.209 4.340 0.000 0.000 0.208 79 L C 2.629 179.287 176.870 -0.353 0.000 1.071 79 L CA 1.951 56.178 54.840 -1.022 0.000 0.745 79 L CB -1.192 40.074 42.059 -1.322 0.000 0.892 79 L HN -0.031 nan 8.230 nan 0.000 0.431 80 I N -0.763 119.646 120.570 -0.269 0.000 2.163 80 I HA -0.292 3.878 4.170 0.000 0.000 0.243 80 I C 2.695 178.822 176.117 0.015 0.000 1.085 80 I CA 1.120 62.363 61.300 -0.095 0.000 1.347 80 I CB -0.528 37.432 38.000 -0.067 0.000 1.044 80 I HN 0.330 nan 8.210 nan 0.000 0.408 81 R N 1.616 122.133 120.500 0.029 0.000 2.083 81 R HA -0.180 4.160 4.340 0.000 0.000 0.237 81 R C 1.785 178.184 176.300 0.164 0.000 1.137 81 R CA 2.023 58.189 56.100 0.110 0.000 0.951 81 R CB -1.034 29.328 30.300 0.104 0.000 0.851 81 R HN 0.518 nan 8.270 nan 0.000 0.434 82 N N 0.150 118.936 118.700 0.144 0.000 2.013 82 N HA -0.160 4.580 4.740 0.000 0.000 0.195 82 N C 2.060 177.669 175.510 0.164 0.000 1.051 82 N CA 1.503 54.655 53.050 0.170 0.000 0.851 82 N CB -0.242 38.351 38.487 0.176 0.000 1.044 82 N HN 0.107 nan 8.380 nan 0.000 0.422 83 L N 0.293 121.568 121.223 0.087 0.000 2.051 83 L HA -0.285 4.055 4.340 0.000 0.000 0.214 83 L C 2.511 179.566 176.870 0.307 0.000 1.076 83 L CA 1.411 56.333 54.840 0.136 0.000 0.758 83 L CB -0.627 41.458 42.059 0.043 0.000 0.890 83 L HN 0.364 nan 8.230 nan 0.000 0.433 84 H N -0.372 118.790 119.070 0.153 0.000 2.299 84 H HA -0.108 4.448 4.556 0.000 0.000 0.302 84 H C 2.118 177.570 175.328 0.208 0.000 1.078 84 H CA 1.607 57.749 56.048 0.156 0.000 1.323 84 H CB -0.059 29.765 29.762 0.105 0.000 1.381 84 H HN 0.285 nan 8.280 nan 0.000 0.498 85 A N 0.417 123.366 122.820 0.215 0.000 1.851 85 A HA -0.251 4.069 4.320 0.000 0.000 0.216 85 A C 2.240 179.975 177.584 0.251 0.000 1.195 85 A CA 2.114 54.269 52.037 0.197 0.000 0.622 85 A CB -0.873 18.273 19.000 0.243 0.000 0.831 85 A HN 0.687 nan 8.150 nan 0.000 0.444 86 N N -0.331 118.573 118.700 0.340 0.000 2.244 86 N HA -0.015 4.725 4.740 0.000 0.000 0.183 86 N C 1.734 177.538 175.510 0.489 0.000 1.016 86 N CA 0.913 54.248 53.050 0.475 0.000 0.866 86 N CB -0.299 38.515 38.487 0.546 0.000 0.980 86 N HN 0.500 nan 8.380 nan 0.000 0.430 87 G N 0.680 109.723 108.800 0.405 0.000 2.450 87 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 87 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 87 G C 1.579 176.548 174.900 0.116 0.000 1.130 87 G CA 0.885 46.040 45.100 0.093 0.000 0.760 87 G HN 0.390 nan 8.290 nan 0.000 0.557 88 A N 0.685 123.572 122.820 0.112 0.000 1.908 88 A HA -0.007 4.313 4.320 0.000 0.000 0.218 88 A C 2.721 180.432 177.584 0.212 0.000 1.181 88 A CA 2.326 54.410 52.037 0.078 0.000 0.627 88 A CB -0.553 18.480 19.000 0.055 0.000 0.818 88 A HN 0.330 nan 8.150 nan 0.000 0.445 89 S N -1.297 114.624 115.700 0.369 0.000 2.345 89 S HA -0.081 4.389 4.470 0.000 0.000 0.219 89 S C 1.648 176.539 174.600 0.486 0.000 1.031 89 S CA 1.178 59.731 58.200 0.589 0.000 0.984 89 S CB -0.569 63.126 63.200 0.824 0.000 0.874 89 S HN 0.613 nan 8.310 nan 0.000 0.451 90 F N 1.641 121.678 119.950 0.145 0.000 2.147 90 F HA -0.222 4.305 4.527 0.000 0.000 0.301 90 F C 1.823 177.593 175.800 -0.050 0.000 1.084 90 F CA 1.251 59.220 58.000 -0.052 0.000 1.268 90 F CB -0.385 38.291 39.000 -0.541 0.000 1.009 90 F HN 0.159 nan 8.300 nan 0.000 0.486 91 F N -0.070 119.839 119.950 -0.068 0.000 2.051 91 F HA -0.200 4.327 4.527 0.000 0.000 0.296 91 F C 2.128 177.633 175.800 -0.491 0.000 1.122 91 F CA 1.922 59.733 58.000 -0.314 0.000 1.201 91 F CB -1.121 37.624 39.000 -0.425 0.000 0.978 91 F HN -0.034 nan 8.300 nan 0.000 0.472 92 F N 0.188 120.032 119.950 -0.176 0.000 2.095 92 F HA -0.233 4.294 4.527 0.000 0.000 0.298 92 F C 2.439 178.045 175.800 -0.323 0.000 1.104 92 F CA 1.615 59.282 58.000 -0.555 0.000 1.232 92 F CB -0.842 37.641 39.000 -0.862 0.000 0.987 92 F HN -0.079 nan 8.300 nan 0.000 0.475 93 I N -0.785 119.975 120.570 0.317 0.000 2.113 93 I HA -0.436 3.734 4.170 0.000 0.000 0.242 93 I C 2.515 178.607 176.117 -0.041 0.000 1.064 93 I CA 1.488 62.978 61.300 0.317 0.000 1.320 93 I CB -0.794 37.306 38.000 0.167 0.000 1.028 93 I HN 0.271 nan 8.210 nan 0.000 0.406 94 C N 0.349 119.470 119.300 -0.299 0.000 2.413 94 C HA -0.193 4.267 4.460 0.000 0.000 0.276 94 C C 2.788 177.595 174.990 -0.306 0.000 1.236 94 C CA 0.741 59.527 59.018 -0.387 0.000 1.735 94 C CB -0.777 26.682 27.740 -0.469 0.000 2.031 94 C HN 0.510 nan 8.230 nan 0.000 0.474 95 I N -0.122 120.252 120.570 -0.326 0.000 2.361 95 I HA -0.193 3.977 4.170 0.000 0.000 0.251 95 I C 2.039 178.072 176.117 -0.140 0.000 1.133 95 I CA 1.717 62.849 61.300 -0.280 0.000 1.413 95 I CB -0.197 37.546 38.000 -0.429 0.000 1.073 95 I HN 0.196 nan 8.210 nan 0.000 0.424 96 F N 0.728 120.643 119.950 -0.058 0.000 2.186 96 F HA -0.158 4.369 4.527 0.000 0.000 0.299 96 F C 2.217 177.965 175.800 -0.087 0.000 1.090 96 F CA 1.227 59.199 58.000 -0.046 0.000 1.307 96 F CB -0.903 38.112 39.000 0.024 0.000 1.019 96 F HN 0.015 nan 8.300 nan 0.000 0.489 97 L N -1.262 119.952 121.223 -0.015 0.000 2.056 97 L HA -0.214 4.126 4.340 0.000 0.000 0.207 97 L C 2.483 179.309 176.870 -0.073 0.000 1.078 97 L CA 1.465 56.203 54.840 -0.171 0.000 0.749 97 L CB -0.918 40.698 42.059 -0.739 0.000 0.901 97 L HN 0.141 nan 8.230 nan 0.000 0.433 98 H N 0.651 119.616 119.070 -0.175 0.000 2.319 98 H HA -0.179 4.377 4.556 0.000 0.000 0.299 98 H C 2.182 177.518 175.328 0.013 0.000 1.092 98 H CA 1.988 58.034 56.048 -0.002 0.000 1.302 98 H CB -0.025 29.730 29.762 -0.011 0.000 1.373 98 H HN 0.166 nan 8.280 nan 0.000 0.497 99 I N -0.421 120.184 120.570 0.057 0.000 2.142 99 I HA -0.209 3.961 4.170 0.000 0.000 0.240 99 I C 2.788 178.971 176.117 0.111 0.000 1.078 99 I CA 1.199 62.520 61.300 0.036 0.000 1.343 99 I CB -0.892 37.141 38.000 0.054 0.000 1.046 99 I HN 0.472 nan 8.210 nan 0.000 0.405 100 G N 1.174 110.032 108.800 0.097 0.000 2.553 100 G HA2 -0.343 3.617 3.960 0.000 0.000 0.218 100 G HA3 -0.343 3.617 3.960 0.000 0.000 0.218 100 G C 1.790 176.730 174.900 0.067 0.000 1.195 100 G CA 0.851 46.030 45.100 0.131 0.000 0.779 100 G HN 0.196 nan 8.290 nan 0.000 0.577 101 R N 1.307 121.791 120.500 -0.027 0.000 2.113 101 R HA -0.123 4.217 4.340 0.000 0.000 0.244 101 R C 2.701 178.987 176.300 -0.022 0.000 1.142 101 R CA 2.359 58.420 56.100 -0.065 0.000 0.953 101 R CB -1.418 28.839 30.300 -0.073 0.000 0.860 101 R HN 0.327 nan 8.270 nan 0.000 0.438 102 G N 1.253 110.032 108.800 -0.035 0.000 2.418 102 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 102 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 102 G C 1.526 176.488 174.900 0.104 0.000 1.158 102 G CA 0.765 45.897 45.100 0.055 0.000 0.771 102 G HN 0.374 nan 8.290 nan 0.000 0.545 103 L N -0.577 120.766 121.223 0.200 0.000 1.994 103 L HA 0.034 4.374 4.340 0.000 0.000 0.208 103 L C 2.516 179.345 176.870 -0.068 0.000 1.071 103 L CA 1.787 56.727 54.840 0.167 0.000 0.745 103 L CB -0.869 41.318 42.059 0.214 0.000 0.892 103 L HN 0.329 nan 8.230 nan 0.000 0.431 104 Y N -1.188 118.825 120.300 -0.478 0.000 2.333 104 Y HA -0.255 4.295 4.550 0.000 0.000 0.290 104 Y C 1.061 176.480 175.900 -0.802 0.000 1.144 104 Y CA 1.685 59.190 58.100 -0.993 0.000 1.228 104 Y CB -0.085 37.437 38.460 -1.564 0.000 0.985 104 Y HN 0.326 nan 8.280 nan 0.000 0.542 105 Y N -0.395 119.747 120.300 -0.264 0.000 2.636 105 Y HA 0.329 4.879 4.550 0.000 0.000 0.260 105 Y C 1.399 177.046 175.900 -0.422 0.000 1.177 105 Y CA -0.180 57.770 58.100 -0.250 0.000 1.209 105 Y CB 0.420 38.867 38.460 -0.021 0.000 1.166 105 Y HN 0.089 nan 8.280 nan 0.000 0.531 106 G N 0.401 108.890 108.800 -0.519 0.000 2.395 106 G HA2 -0.339 3.621 3.960 0.000 0.000 0.300 106 G HA3 -0.339 3.621 3.960 0.000 0.000 0.300 106 G C 0.959 175.105 174.900 -1.257 0.000 0.998 106 G CA 0.879 45.211 45.100 -1.280 0.000 1.046 106 G HN 0.436 nan 8.290 nan 0.000 0.513 107 S N -0.669 114.519 115.700 -0.854 0.000 2.436 107 S HA -0.032 4.438 4.470 0.000 0.000 0.228 107 S C 1.943 176.190 174.600 -0.589 0.000 1.014 107 S CA 1.419 59.267 58.200 -0.587 0.000 0.950 107 S CB -0.300 62.766 63.200 -0.223 0.000 0.784 107 S HN 0.930 nan 8.310 nan 0.000 0.504 108 Y N 1.340 121.321 120.300 -0.532 0.000 2.556 108 Y HA 0.067 4.617 4.550 0.000 0.000 0.290 108 Y C 1.455 176.994 175.900 -0.600 0.000 1.149 108 Y CA 0.121 57.684 58.100 -0.894 0.000 1.329 108 Y CB -1.170 36.037 38.460 -2.087 0.000 0.975 108 Y HN 0.139 nan 8.280 nan 0.000 0.561 109 L N -0.658 120.155 121.223 -0.684 0.000 2.456 109 L HA -0.136 4.204 4.340 0.000 0.000 0.224 109 L C 0.437 177.208 176.870 -0.164 0.000 1.148 109 L CA 0.581 55.161 54.840 -0.433 0.000 0.825 109 L CB -0.457 41.241 42.059 -0.602 0.000 0.937 109 L HN 0.265 nan 8.230 nan 0.000 0.450 110 Y N 0.782 120.996 120.300 -0.143 0.000 2.930 110 Y HA 0.080 4.630 4.550 0.000 0.000 0.386 110 Y C 1.466 177.365 175.900 -0.001 0.000 1.185 110 Y CA -1.097 56.974 58.100 -0.048 0.000 1.922 110 Y CB -1.085 37.369 38.460 -0.009 0.000 2.006 110 Y HN 0.061 nan 8.280 nan 0.000 0.431 111 K N 0.193 120.655 120.400 0.103 0.000 2.054 111 K HA -0.374 3.946 4.320 0.000 0.000 0.227 111 K C 1.493 178.138 176.600 0.075 0.000 1.019 111 K CA 2.746 59.076 56.287 0.072 0.000 0.978 111 K CB -0.063 32.437 32.500 0.000 0.000 0.782 111 K HN 0.438 nan 8.250 nan 0.000 0.454 112 E N -0.076 120.051 120.200 -0.123 0.000 2.085 112 E HA -0.137 4.213 4.350 0.000 0.000 0.194 112 E C 2.115 178.472 176.600 -0.405 0.000 0.994 112 E CA 1.808 57.899 56.400 -0.515 0.000 0.801 112 E CB -0.365 28.576 29.700 -1.264 0.000 0.743 112 E HN 0.311 nan 8.360 nan 0.000 0.453 113 T N 0.579 115.062 114.554 -0.119 0.000 2.708 113 T HA -0.186 4.164 4.350 0.000 0.000 0.266 113 T C 1.248 176.085 174.700 0.228 0.000 1.037 113 T CA 1.195 63.322 62.100 0.045 0.000 1.146 113 T CB -0.401 68.495 68.868 0.046 0.000 0.865 113 T HN 0.399 nan 8.240 nan 0.000 0.435 114 W N 2.695 124.039 121.300 0.074 0.000 2.333 114 W HA -0.179 4.481 4.660 0.000 0.000 0.316 114 W C 1.851 178.433 176.519 0.105 0.000 1.215 114 W CA 1.205 58.612 57.345 0.103 0.000 1.278 114 W CB -0.527 28.975 29.460 0.069 0.000 1.154 114 W HN 0.235 nan 8.180 nan 0.000 0.486 115 N N 0.136 118.989 118.700 0.255 0.000 2.104 115 N HA -0.192 4.548 4.740 0.000 0.000 0.190 115 N C 1.843 177.452 175.510 0.165 0.000 1.024 115 N CA 3.002 56.220 53.050 0.279 0.000 0.853 115 N CB -1.095 37.555 38.487 0.273 0.000 1.008 115 N HN 0.303 nan 8.380 nan 0.000 0.424 116 T N -1.659 112.959 114.554 0.106 0.000 2.746 116 T HA -0.073 4.277 4.350 0.000 0.000 0.267 116 T C 2.139 176.836 174.700 -0.005 0.000 1.039 116 T CA 1.481 63.653 62.100 0.119 0.000 1.142 116 T CB -1.002 68.012 68.868 0.244 0.000 0.866 116 T HN 0.197 nan 8.240 nan 0.000 0.444 117 G N 1.372 110.152 108.800 -0.033 0.000 2.476 117 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 117 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 117 G C 1.680 176.365 174.900 -0.359 0.000 1.164 117 G CA 1.258 46.186 45.100 -0.288 0.000 0.768 117 G HN 0.520 nan 8.290 nan 0.000 0.560 118 V N 1.192 120.842 119.914 -0.440 0.000 2.343 118 V HA -0.173 3.947 4.120 0.000 0.000 0.247 118 V C 2.765 178.718 176.094 -0.235 0.000 1.051 118 V CA 1.560 63.556 62.300 -0.508 0.000 1.036 118 V CB -0.465 30.783 31.823 -0.958 0.000 0.654 118 V HN 0.402 nan 8.190 nan 0.000 0.451 119 I N -0.440 120.098 120.570 -0.054 0.000 2.264 119 I HA -0.273 3.897 4.170 0.000 0.000 0.248 119 I C 2.387 178.470 176.117 -0.057 0.000 1.111 119 I CA 1.610 62.927 61.300 0.027 0.000 1.382 119 I CB -0.284 37.772 38.000 0.093 0.000 1.060 119 I HN 0.287 nan 8.210 nan 0.000 0.418 120 L N -0.182 120.962 121.223 -0.132 0.000 2.046 120 L HA -0.245 4.095 4.340 0.000 0.000 0.208 120 L C 2.561 179.321 176.870 -0.183 0.000 1.077 120 L CA 1.020 55.759 54.840 -0.169 0.000 0.747 120 L CB -0.490 41.418 42.059 -0.252 0.000 0.896 120 L HN 0.298 nan 8.230 nan 0.000 0.432 121 L N -0.261 120.844 121.223 -0.196 0.000 2.017 121 L HA -0.199 4.141 4.340 0.000 0.000 0.208 121 L C 2.310 179.124 176.870 -0.093 0.000 1.073 121 L CA 1.691 56.420 54.840 -0.185 0.000 0.745 121 L CB -0.438 41.517 42.059 -0.174 0.000 0.894 121 L HN 0.089 nan 8.230 nan 0.000 0.432 122 L N -1.069 120.125 121.223 -0.047 0.000 2.012 122 L HA -0.240 4.100 4.340 0.000 0.000 0.210 122 L C 2.386 179.273 176.870 0.028 0.000 1.073 122 L CA 1.932 56.790 54.840 0.031 0.000 0.748 122 L CB -1.095 40.998 42.059 0.057 0.000 0.891 122 L HN 0.306 nan 8.230 nan 0.000 0.431 123 T N 0.283 114.826 114.554 -0.018 0.000 2.684 123 T HA -0.223 4.127 4.350 0.000 0.000 0.267 123 T C 1.824 176.477 174.700 -0.078 0.000 1.036 123 T CA 1.572 63.655 62.100 -0.029 0.000 1.148 123 T CB -0.348 68.490 68.868 -0.049 0.000 0.863 123 T HN 0.165 nan 8.240 nan 0.000 0.436 124 L N 0.688 121.798 121.223 -0.188 0.000 2.079 124 L HA -0.057 4.283 4.340 0.000 0.000 0.210 124 L C 2.239 179.009 176.870 -0.166 0.000 1.081 124 L CA 1.719 56.341 54.840 -0.363 0.000 0.752 124 L CB -0.606 41.061 42.059 -0.652 0.000 0.896 124 L HN 0.283 nan 8.230 nan 0.000 0.433 125 M N -0.989 118.632 119.600 0.036 0.000 2.064 125 M HA -0.171 4.309 4.480 0.000 0.000 0.260 125 M C 2.397 178.927 176.300 0.383 0.000 1.073 125 M CA 1.818 57.316 55.300 0.330 0.000 1.124 125 M CB -0.787 32.051 32.600 0.397 0.000 1.326 125 M HN 0.429 nan 8.290 nan 0.000 0.410 126 A N 0.377 123.339 122.820 0.237 0.000 1.903 126 A HA -0.211 4.109 4.320 0.000 0.000 0.219 126 A C 2.218 179.932 177.584 0.217 0.000 1.191 126 A CA 2.635 54.807 52.037 0.225 0.000 0.638 126 A CB -1.427 17.653 19.000 0.134 0.000 0.823 126 A HN 0.526 nan 8.150 nan 0.000 0.451 127 T N 0.316 114.944 114.554 0.124 0.000 2.622 127 T HA -0.095 4.255 4.350 0.000 0.000 0.266 127 T C 2.179 177.024 174.700 0.241 0.000 1.047 127 T CA 2.028 64.201 62.100 0.120 0.000 1.159 127 T CB -0.584 68.243 68.868 -0.067 0.000 0.863 127 T HN 0.665 nan 8.240 nan 0.000 0.422 128 A N 0.475 123.414 122.820 0.199 0.000 2.067 128 A HA 0.048 4.368 4.320 0.000 0.000 0.219 128 A C 1.950 179.785 177.584 0.418 0.000 1.158 128 A CA 0.985 53.182 52.037 0.266 0.000 0.661 128 A CB -0.780 18.355 19.000 0.225 0.000 0.801 128 A HN 0.475 nan 8.150 nan 0.000 0.452 129 F N 1.143 121.276 119.950 0.305 0.000 2.098 129 F HA -0.117 4.410 4.527 0.000 0.000 0.294 129 F C 2.332 178.200 175.800 0.113 0.000 1.107 129 F CA 1.969 60.110 58.000 0.235 0.000 1.234 129 F CB -0.630 38.426 39.000 0.094 0.000 1.002 129 F HN 0.109 nan 8.300 nan 0.000 0.472 130 V N -0.460 119.313 119.914 -0.235 0.000 2.490 130 V HA -0.024 4.096 4.120 0.000 0.000 0.250 130 V C 2.453 178.393 176.094 -0.258 0.000 1.061 130 V CA 1.849 63.878 62.300 -0.452 0.000 1.064 130 V CB -2.072 29.497 31.823 -0.422 0.000 0.670 130 V HN 0.398 nan 8.190 nan 0.000 0.461 131 G N -1.024 107.572 108.800 -0.340 0.000 2.442 131 G HA2 -0.341 3.619 3.960 0.000 0.000 0.219 131 G HA3 -0.341 3.619 3.960 0.000 0.000 0.219 131 G C 1.510 176.263 174.900 -0.245 0.000 1.141 131 G CA 1.214 45.786 45.100 -0.879 0.000 0.763 131 G HN 0.625 nan 8.290 nan 0.000 0.554 132 Y N 1.077 121.286 120.300 -0.151 0.000 2.403 132 Y HA -0.024 4.526 4.550 0.000 0.000 0.291 132 Y C 2.672 178.568 175.900 -0.007 0.000 1.143 132 Y CA 0.721 58.801 58.100 -0.033 0.000 1.257 132 Y CB 0.050 38.534 38.460 0.039 0.000 0.984 132 Y HN 0.066 nan 8.280 nan 0.000 0.550 133 V N -0.228 119.647 119.914 -0.064 0.000 2.591 133 V HA -0.264 3.856 4.120 0.000 0.000 0.249 133 V C 2.372 178.578 176.094 0.188 0.000 1.053 133 V CA 1.292 63.612 62.300 0.034 0.000 1.068 133 V CB -0.664 31.307 31.823 0.247 0.000 0.689 133 V HN 0.372 nan 8.190 nan 0.000 0.462 134 L N 1.061 122.362 121.223 0.129 0.000 2.064 134 L HA -0.180 4.160 4.340 0.000 0.000 0.216 134 L C 0.052 177.062 176.870 0.233 0.000 1.077 134 L CA 1.949 56.882 54.840 0.155 0.000 0.766 134 L CB -2.052 39.918 42.059 -0.149 0.000 0.890 134 L HN 0.414 nan 8.230 nan 0.000 0.435 135 P HA -0.227 nan 4.420 nan 0.000 0.242 135 P C 0.267 177.775 177.300 0.345 0.000 1.197 135 P CA 0.309 63.498 63.100 0.149 0.000 0.765 135 P CB -0.179 31.507 31.700 -0.024 0.000 0.936 136 W N 0.764 122.107 121.300 0.071 0.000 6.880 136 W HA -0.151 4.509 4.660 0.000 0.000 0.423 136 W C -0.339 176.270 176.519 0.149 0.000 1.695 136 W CA 0.448 57.848 57.345 0.091 0.000 1.126 136 W CB -1.196 28.320 29.460 0.093 0.000 2.925 136 W HN 0.007 nan 8.180 nan 0.000 1.530 137 G N 1.020 109.845 108.800 0.042 0.000 2.601 137 G HA2 0.262 4.222 3.960 0.000 0.000 0.317 137 G HA3 0.262 4.222 3.960 0.000 0.000 0.317 137 G C 0.463 175.311 174.900 -0.087 0.000 1.246 137 G CA -0.180 44.946 45.100 0.043 0.000 1.012 137 G HN 0.185 nan 8.290 nan 0.000 0.494 138 Q N -0.847 118.960 119.800 0.010 0.000 2.062 138 Q HA -0.184 4.156 4.340 0.000 0.000 0.209 138 Q C 2.484 178.640 176.000 0.260 0.000 0.996 138 Q CA 1.630 57.530 55.803 0.162 0.000 0.859 138 Q CB -0.329 28.522 28.738 0.187 0.000 0.920 138 Q HN 0.526 nan 8.270 nan 0.000 0.415 139 M N 0.141 119.853 119.600 0.186 0.000 2.229 139 M HA -0.066 4.415 4.480 0.000 0.000 0.264 139 M C 2.018 178.390 176.300 0.120 0.000 1.063 139 M CA 1.195 56.628 55.300 0.222 0.000 1.114 139 M CB -0.314 32.461 32.600 0.291 0.000 1.387 139 M HN 0.023 nan 8.290 nan 0.000 0.420 140 S N 0.161 115.791 115.700 -0.116 0.000 2.354 140 S HA -0.186 4.284 4.470 0.000 0.000 0.219 140 S C 1.722 176.185 174.600 -0.227 0.000 1.035 140 S CA 1.792 59.819 58.200 -0.289 0.000 1.037 140 S CB -0.924 62.081 63.200 -0.324 0.000 0.956 140 S HN 0.606 nan 8.310 nan 0.000 0.428 141 F N 0.954 120.546 119.950 -0.595 0.000 2.046 141 F HA -0.152 4.375 4.527 0.000 0.000 0.297 141 F C 1.996 177.443 175.800 -0.587 0.000 1.123 141 F CA 1.411 58.876 58.000 -0.892 0.000 1.199 141 F CB -0.689 37.534 39.000 -1.296 0.000 0.972 141 F HN 0.229 nan 8.300 nan 0.000 0.474 142 W N 0.489 121.648 121.300 -0.234 0.000 2.355 142 W HA -0.046 4.614 4.660 0.000 0.000 0.309 142 W C 2.748 179.161 176.519 -0.176 0.000 1.206 142 W CA 1.355 58.564 57.345 -0.227 0.000 1.284 142 W CB -1.198 28.246 29.460 -0.027 0.000 1.145 142 W HN 0.163 nan 8.180 nan 0.000 0.502 143 G N 0.248 109.130 108.800 0.137 0.000 2.446 143 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 143 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 143 G C 1.640 176.618 174.900 0.129 0.000 1.168 143 G CA 1.660 46.844 45.100 0.140 0.000 0.771 143 G HN 0.330 nan 8.290 nan 0.000 0.551 144 A N 0.184 123.024 122.820 0.033 0.000 1.917 144 A HA -0.089 4.231 4.320 0.000 0.000 0.219 144 A C 2.533 180.157 177.584 0.065 0.000 1.182 144 A CA 2.647 54.739 52.037 0.092 0.000 0.633 144 A CB -1.045 17.912 19.000 -0.071 0.000 0.819 144 A HN 0.326 nan 8.150 nan 0.000 0.448 145 T N -0.518 113.892 114.554 -0.241 0.000 2.777 145 T HA -0.078 4.272 4.350 0.000 0.000 0.266 145 T C 1.887 176.656 174.700 0.115 0.000 1.040 145 T CA 1.608 63.603 62.100 -0.174 0.000 1.141 145 T CB -0.346 68.184 68.868 -0.563 0.000 0.868 145 T HN 0.220 nan 8.240 nan 0.000 0.444 146 V N 1.751 121.728 119.914 0.105 0.000 2.346 146 V HA -0.072 4.048 4.120 0.000 0.000 0.244 146 V C 2.485 178.614 176.094 0.058 0.000 1.037 146 V CA 0.934 63.306 62.300 0.120 0.000 1.029 146 V CB -0.603 31.296 31.823 0.127 0.000 0.663 146 V HN 0.367 nan 8.190 nan 0.000 0.454 147 I N 1.887 122.480 120.570 0.038 0.000 2.142 147 I HA -0.223 3.947 4.170 0.000 0.000 0.240 147 I C 2.886 178.846 176.117 -0.261 0.000 1.078 147 I CA 2.504 63.739 61.300 -0.109 0.000 1.343 147 I CB -2.072 35.827 38.000 -0.169 0.000 1.046 147 I HN 0.561 nan 8.210 nan 0.000 0.405 148 T N -0.852 113.650 114.554 -0.087 0.000 2.788 148 T HA -0.166 4.184 4.350 0.000 0.000 0.268 148 T C 1.804 176.228 174.700 -0.459 0.000 1.044 148 T CA 1.372 63.290 62.100 -0.304 0.000 1.139 148 T CB -0.602 68.351 68.868 0.141 0.000 0.867 148 T HN 0.175 nan 8.240 nan 0.000 0.454 149 N N 1.277 119.903 118.700 -0.124 0.000 2.364 149 N HA 0.008 4.748 4.740 0.000 0.000 0.183 149 N C 1.839 177.254 175.510 -0.160 0.000 1.022 149 N CA 0.614 53.600 53.050 -0.106 0.000 0.883 149 N CB -0.545 38.036 38.487 0.157 0.000 0.965 149 N HN 0.491 nan 8.380 nan 0.000 0.438 150 L N -0.241 120.846 121.223 -0.227 0.000 2.034 150 L HA -0.249 4.091 4.340 0.000 0.000 0.217 150 L C 1.983 178.854 176.870 0.001 0.000 1.077 150 L CA 1.499 56.260 54.840 -0.132 0.000 0.769 150 L CB -0.756 41.206 42.059 -0.162 0.000 0.890 150 L HN 0.198 nan 8.230 nan 0.000 0.435 151 F N 0.020 119.920 119.950 -0.084 0.000 2.287 151 F HA -0.252 4.275 4.527 0.000 0.000 0.301 151 F C 2.780 178.499 175.800 -0.136 0.000 1.069 151 F CA 0.550 58.490 58.000 -0.100 0.000 1.372 151 F CB -0.660 38.284 39.000 -0.094 0.000 1.056 151 F HN 0.292 nan 8.300 nan 0.000 0.523 152 S N 0.610 116.304 115.700 -0.010 0.000 2.493 152 S HA -0.167 4.303 4.470 0.000 0.000 0.243 152 S C 1.895 176.391 174.600 -0.173 0.000 0.991 152 S CA 0.687 58.782 58.200 -0.175 0.000 0.957 152 S CB -0.507 62.589 63.200 -0.173 0.000 0.756 152 S HN 0.338 nan 8.310 nan 0.000 0.521 153 A N 1.338 124.122 122.820 -0.060 0.000 2.067 153 A HA 0.338 4.659 4.320 0.000 0.000 0.217 153 A C 1.006 178.547 177.584 -0.072 0.000 1.156 153 A CA 0.046 52.051 52.037 -0.052 0.000 0.683 153 A CB -0.577 18.413 19.000 -0.017 0.000 0.808 153 A HN 0.607 nan 8.150 nan 0.000 0.455 154 I N 1.054 121.582 120.570 -0.070 0.000 2.752 154 I HA 0.076 4.246 4.170 0.000 0.000 0.287 154 I C -2.281 173.747 176.117 -0.147 0.000 1.188 154 I CA -1.482 59.752 61.300 -0.109 0.000 1.427 154 I CB 0.497 38.437 38.000 -0.099 0.000 1.365 154 I HN 0.074 nan 8.210 nan 0.000 0.585 155 P HA 0.224 nan 4.420 nan 0.000 0.281 155 P C -0.416 176.747 177.300 -0.228 0.000 1.249 155 P CA 0.022 62.943 63.100 -0.298 0.000 0.810 155 P CB 0.487 31.831 31.700 -0.594 0.000 1.008 156 Y N -0.435 119.857 120.300 -0.013 0.000 2.783 156 Y HA -0.357 4.193 4.550 0.000 0.000 0.474 156 Y C 1.614 177.513 175.900 -0.002 0.000 1.145 156 Y CA 0.635 58.735 58.100 0.000 0.000 2.768 156 Y CB -1.795 36.660 38.460 -0.007 0.000 1.125 156 Y HN 0.307 nan 8.280 nan 0.000 0.605 157 I N 1.454 122.118 120.570 0.156 0.000 3.616 157 I HA 0.253 4.423 4.170 0.000 0.000 0.306 157 I C 1.600 177.728 176.117 0.018 0.000 1.232 157 I CA 0.822 62.161 61.300 0.065 0.000 1.182 157 I CB -0.674 37.337 38.000 0.019 0.000 1.007 157 I HN 0.409 nan 8.210 nan 0.000 0.479 158 G N 1.798 110.586 108.800 -0.021 0.000 2.808 158 G HA2 -0.218 3.742 3.960 0.000 0.000 0.211 158 G HA3 -0.218 3.742 3.960 0.000 0.000 0.211 158 G C 1.348 176.175 174.900 -0.121 0.000 1.364 158 G CA 0.963 45.982 45.100 -0.134 0.000 0.824 158 G HN 0.511 nan 8.290 nan 0.000 0.630 159 H N 0.431 119.540 119.070 0.064 0.000 2.319 159 H HA -0.101 4.455 4.556 0.000 0.000 0.297 159 H C 2.933 178.312 175.328 0.086 0.000 1.097 159 H CA 1.822 57.906 56.048 0.061 0.000 1.285 159 H CB -1.109 28.710 29.762 0.095 0.000 1.368 159 H HN 0.263 nan 8.280 nan 0.000 0.495 160 T N 2.148 116.833 114.554 0.219 0.000 2.536 160 T HA -0.220 4.130 4.350 0.000 0.000 0.263 160 T C 2.252 177.060 174.700 0.181 0.000 1.115 160 T CA 1.838 64.046 62.100 0.180 0.000 1.180 160 T CB -0.768 68.168 68.868 0.114 0.000 0.864 160 T HN 0.169 nan 8.240 nan 0.000 0.419 161 L N 0.927 122.223 121.223 0.121 0.000 2.127 161 L HA -0.068 4.272 4.340 0.000 0.000 0.211 161 L C 2.293 179.294 176.870 0.217 0.000 1.089 161 L CA 1.420 56.356 54.840 0.160 0.000 0.757 161 L CB -0.398 41.708 42.059 0.079 0.000 0.899 161 L HN 0.135 nan 8.230 nan 0.000 0.434 162 V N -0.643 119.314 119.914 0.072 0.000 2.379 162 V HA -0.148 3.972 4.120 0.000 0.000 0.243 162 V C 2.367 178.327 176.094 -0.223 0.000 1.035 162 V CA 1.678 63.858 62.300 -0.199 0.000 1.035 162 V CB -0.543 31.006 31.823 -0.456 0.000 0.673 162 V HN 0.445 nan 8.190 nan 0.000 0.457 163 E N -0.999 119.240 120.200 0.065 0.000 2.204 163 E HA -0.249 4.101 4.350 0.000 0.000 0.194 163 E C 1.858 178.632 176.600 0.290 0.000 0.989 163 E CA 1.342 57.914 56.400 0.288 0.000 0.824 163 E CB -0.142 29.788 29.700 0.382 0.000 0.756 163 E HN 0.756 nan 8.360 nan 0.000 0.477 164 W N 1.763 123.121 121.300 0.097 0.000 2.381 164 W HA -0.135 4.525 4.660 0.000 0.000 0.321 164 W C 2.514 179.105 176.519 0.120 0.000 1.196 164 W CA 1.992 59.395 57.345 0.096 0.000 1.304 164 W CB -0.727 28.780 29.460 0.077 0.000 1.166 164 W HN -0.005 nan 8.180 nan 0.000 0.473 165 A N -0.110 122.797 122.820 0.144 0.000 1.927 165 A HA -0.270 4.050 4.320 0.000 0.000 0.220 165 A C 1.815 179.452 177.584 0.088 0.000 1.185 165 A CA 1.985 54.031 52.037 0.015 0.000 0.639 165 A CB -1.651 17.455 19.000 0.176 0.000 0.820 165 A HN 0.564 nan 8.150 nan 0.000 0.451 166 W N -1.378 119.926 121.300 0.007 0.000 2.519 166 W HA 0.227 4.887 4.660 0.000 0.000 0.266 166 W C 1.869 178.312 176.519 -0.127 0.000 1.253 166 W CA 0.931 58.241 57.345 -0.057 0.000 1.274 166 W CB -1.135 28.328 29.460 0.004 0.000 1.114 166 W HN 0.696 nan 8.180 nan 0.000 0.596 167 G N -0.060 108.787 108.800 0.078 0.000 2.148 167 G HA2 -0.074 3.886 3.960 0.000 0.000 0.254 167 G HA3 -0.074 3.886 3.960 0.000 0.000 0.254 167 G C 0.521 175.381 174.900 -0.067 0.000 0.981 167 G CA 0.566 45.632 45.100 -0.057 0.000 0.670 167 G HN 0.689 nan 8.290 nan 0.000 0.528 168 G N -1.821 106.982 108.800 0.004 0.000 2.562 168 G HA2 0.536 4.496 3.960 0.000 0.000 0.190 168 G HA3 0.536 4.496 3.960 0.000 0.000 0.190 168 G C 0.114 174.991 174.900 -0.038 0.000 1.196 168 G CA 0.069 45.046 45.100 -0.206 0.000 0.986 168 G HN 0.355 nan 8.290 nan 0.000 0.512 169 F N 1.584 121.620 119.950 0.143 0.000 2.678 169 F HA 0.441 4.968 4.527 0.000 0.000 0.305 169 F C 1.099 176.922 175.800 0.037 0.000 1.090 169 F CA 0.396 58.502 58.000 0.177 0.000 1.272 169 F CB 0.978 40.033 39.000 0.092 0.000 1.060 169 F HN 0.504 nan 8.300 nan 0.000 0.576 170 S N -1.461 114.151 115.700 -0.148 0.000 2.611 170 S HA 0.324 4.794 4.470 0.000 0.000 0.270 170 S C -0.985 173.046 174.600 -0.948 0.000 1.131 170 S CA -1.137 56.550 58.200 -0.855 0.000 0.826 170 S CB 1.209 64.195 63.200 -0.356 0.000 1.095 170 S HN -0.241 nan 8.310 nan 0.000 0.461 171 V N 2.457 121.640 119.914 -1.217 0.000 2.420 171 V HA 0.294 4.414 4.120 0.000 0.000 0.274 171 V C 0.202 176.279 176.094 -0.027 0.000 1.003 171 V CA 0.923 62.828 62.300 -0.659 0.000 1.092 171 V CB -0.474 30.971 31.823 -0.629 0.000 1.002 171 V HN 0.883 nan 8.190 nan 0.000 0.473 172 D N 3.172 123.541 120.400 -0.052 0.000 2.837 172 D HA 0.206 4.846 4.640 0.000 0.000 0.294 172 D C 1.065 177.268 176.300 -0.161 0.000 1.158 172 D CA -0.745 53.261 54.000 0.009 0.000 1.073 172 D CB 1.340 42.100 40.800 -0.068 0.000 1.419 172 D HN 0.227 nan 8.370 nan 0.000 0.584 173 N N 0.168 118.727 118.700 -0.235 0.000 2.091 173 N HA -0.096 4.644 4.740 0.000 0.000 0.193 173 N C -1.283 174.075 175.510 -0.253 0.000 1.021 173 N CA 2.172 55.029 53.050 -0.323 0.000 0.862 173 N CB -0.483 37.848 38.487 -0.260 0.000 1.018 173 N HN 0.266 nan 8.380 nan 0.000 0.429 174 P HA -0.077 nan 4.420 nan 0.000 0.223 174 P C 0.536 177.741 177.300 -0.158 0.000 1.144 174 P CA 1.272 64.283 63.100 -0.148 0.000 0.783 174 P CB 0.032 31.656 31.700 -0.127 0.000 0.771 175 T N 0.324 114.747 114.554 -0.219 0.000 2.866 175 T HA -0.037 4.313 4.350 0.000 0.000 0.250 175 T C 1.791 176.260 174.700 -0.386 0.000 1.033 175 T CA 0.378 62.271 62.100 -0.345 0.000 1.145 175 T CB -0.981 67.646 68.868 -0.402 0.000 0.866 175 T HN -0.017 nan 8.240 nan 0.000 0.434 176 L N 2.322 123.340 121.223 -0.342 0.000 2.021 176 L HA -0.205 4.135 4.340 0.000 0.000 0.215 176 L C 2.675 179.540 176.870 -0.008 0.000 1.074 176 L CA 2.623 57.316 54.840 -0.246 0.000 0.760 176 L CB -1.484 40.227 42.059 -0.579 0.000 0.889 176 L HN 0.526 nan 8.230 nan 0.000 0.433 177 T N -1.389 113.134 114.554 -0.051 0.000 2.643 177 T HA -0.269 4.081 4.350 0.000 0.000 0.264 177 T C 1.923 176.737 174.700 0.191 0.000 1.045 177 T CA 1.378 63.526 62.100 0.079 0.000 1.155 177 T CB -0.794 68.073 68.868 -0.003 0.000 0.863 177 T HN 0.625 nan 8.240 nan 0.000 0.420 178 R N -0.127 120.444 120.500 0.118 0.000 2.193 178 R HA -0.006 4.334 4.340 0.000 0.000 0.229 178 R C 1.952 178.484 176.300 0.386 0.000 1.110 178 R CA 1.110 57.322 56.100 0.186 0.000 0.988 178 R CB -0.744 29.622 30.300 0.109 0.000 0.871 178 R HN 0.328 nan 8.270 nan 0.000 0.458 179 F N 0.849 120.881 119.950 0.138 0.000 2.149 179 F HA 0.044 4.571 4.527 0.000 0.000 0.294 179 F C 2.113 178.038 175.800 0.209 0.000 1.095 179 F CA -0.232 57.860 58.000 0.153 0.000 1.276 179 F CB -1.039 38.040 39.000 0.132 0.000 1.023 179 F HN -0.091 nan 8.300 nan 0.000 0.480 180 F N 0.716 120.875 119.950 0.349 0.000 2.120 180 F HA -0.230 4.297 4.527 0.000 0.000 0.300 180 F C 2.289 178.284 175.800 0.325 0.000 1.095 180 F CA 1.685 59.879 58.000 0.323 0.000 1.249 180 F CB -0.380 38.820 39.000 0.333 0.000 0.995 180 F HN -0.063 nan 8.300 nan 0.000 0.480 181 A N 1.014 123.929 122.820 0.159 0.000 1.841 181 A HA -0.192 4.128 4.320 0.000 0.000 0.216 181 A C 2.261 179.871 177.584 0.044 0.000 1.199 181 A CA 1.962 54.019 52.037 0.033 0.000 0.621 181 A CB -1.335 17.723 19.000 0.096 0.000 0.835 181 A HN 0.493 nan 8.150 nan 0.000 0.445 182 L N -1.519 119.773 121.223 0.116 0.000 2.043 182 L HA -0.277 4.063 4.340 0.000 0.000 0.212 182 L C 2.708 179.636 176.870 0.096 0.000 1.075 182 L CA 2.057 56.957 54.840 0.100 0.000 0.752 182 L CB -0.693 41.419 42.059 0.088 0.000 0.891 182 L HN 0.665 nan 8.230 nan 0.000 0.432 183 H N -0.824 118.243 119.070 -0.006 0.000 2.421 183 H HA -0.223 4.333 4.556 0.000 0.000 0.298 183 H C 1.949 177.251 175.328 -0.044 0.000 1.087 183 H CA 1.639 57.666 56.048 -0.034 0.000 1.330 183 H CB -0.122 29.626 29.762 -0.022 0.000 1.388 183 H HN 0.275 nan 8.280 nan 0.000 0.526 184 F N -0.836 118.951 119.950 -0.272 0.000 2.163 184 F HA -0.109 4.418 4.527 0.000 0.000 0.297 184 F C 2.135 177.942 175.800 0.011 0.000 1.094 184 F CA 0.656 58.516 58.000 -0.232 0.000 1.290 184 F CB -0.084 38.704 39.000 -0.354 0.000 1.017 184 F HN 0.267 nan 8.300 nan 0.000 0.483 185 L N 0.739 122.138 121.223 0.294 0.000 1.948 185 L HA -0.190 4.150 4.340 0.000 0.000 0.212 185 L C 2.132 179.140 176.870 0.231 0.000 1.074 185 L CA 1.800 56.802 54.840 0.269 0.000 0.753 185 L CB -1.232 40.901 42.059 0.123 0.000 0.888 185 L HN 0.193 nan 8.230 nan 0.000 0.432 186 L N -0.320 120.956 121.223 0.087 0.000 2.058 186 L HA -0.302 4.038 4.340 0.000 0.000 0.226 186 L C 0.095 176.938 176.870 -0.045 0.000 1.089 186 L CA 2.254 57.106 54.840 0.020 0.000 0.799 186 L CB -2.439 39.612 42.059 -0.012 0.000 0.900 186 L HN 0.276 nan 8.230 nan 0.000 0.442 187 P HA -0.225 nan 4.420 nan 0.000 0.217 187 P C 1.539 178.663 177.300 -0.294 0.000 1.158 187 P CA 1.770 64.675 63.100 -0.324 0.000 0.887 187 P CB -0.122 31.254 31.700 -0.539 0.000 0.792 188 F N -0.767 119.153 119.950 -0.049 0.000 2.216 188 F HA -0.101 4.426 4.527 0.000 0.000 0.300 188 F C 2.415 178.206 175.800 -0.014 0.000 1.085 188 F CA 1.118 59.108 58.000 -0.017 0.000 1.326 188 F CB -1.255 37.754 39.000 0.015 0.000 1.027 188 F HN -0.101 nan 8.300 nan 0.000 0.497 189 A N 0.455 123.357 122.820 0.138 0.000 1.930 189 A HA -0.093 4.228 4.320 0.000 0.000 0.217 189 A C 2.222 179.820 177.584 0.023 0.000 1.175 189 A CA 1.239 53.322 52.037 0.077 0.000 0.627 189 A CB -0.953 18.083 19.000 0.060 0.000 0.815 189 A HN 0.367 nan 8.150 nan 0.000 0.443 190 I N -0.070 120.483 120.570 -0.028 0.000 2.127 190 I HA -0.338 3.832 4.170 0.000 0.000 0.241 190 I C 3.021 179.116 176.117 -0.037 0.000 1.075 190 I CA 1.263 62.526 61.300 -0.062 0.000 1.334 190 I CB -0.480 37.446 38.000 -0.123 0.000 1.040 190 I HN 0.365 nan 8.210 nan 0.000 0.405 191 A N 1.006 123.804 122.820 -0.037 0.000 1.917 191 A HA -0.184 4.136 4.320 0.000 0.000 0.219 191 A C 2.420 180.014 177.584 0.018 0.000 1.182 191 A CA 2.155 54.184 52.037 -0.014 0.000 0.633 191 A CB -1.524 17.468 19.000 -0.014 0.000 0.819 191 A HN 0.505 nan 8.150 nan 0.000 0.448 192 G N 0.021 108.845 108.800 0.040 0.000 2.453 192 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 192 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 192 G C 1.526 176.447 174.900 0.034 0.000 1.201 192 G CA 1.137 46.263 45.100 0.043 0.000 0.784 192 G HN 0.483 nan 8.290 nan 0.000 0.545 193 I N 0.951 121.541 120.570 0.033 0.000 2.264 193 I HA -0.187 3.983 4.170 0.000 0.000 0.248 193 I C 2.931 179.080 176.117 0.054 0.000 1.111 193 I CA 1.411 62.738 61.300 0.045 0.000 1.382 193 I CB -0.519 37.498 38.000 0.027 0.000 1.060 193 I HN 0.112 nan 8.210 nan 0.000 0.418 194 T N 1.397 115.963 114.554 0.021 0.000 2.759 194 T HA -0.134 4.216 4.350 0.000 0.000 0.269 194 T C 1.918 176.662 174.700 0.073 0.000 1.042 194 T CA 1.141 63.265 62.100 0.040 0.000 1.140 194 T CB -0.116 68.754 68.868 0.003 0.000 0.864 194 T HN 0.172 nan 8.240 nan 0.000 0.455 195 I N 1.264 121.852 120.570 0.031 0.000 2.226 195 I HA -0.110 4.060 4.170 0.000 0.000 0.245 195 I C 2.316 178.426 176.117 -0.012 0.000 1.100 195 I CA 1.084 62.380 61.300 -0.007 0.000 1.374 195 I CB -1.222 36.769 38.000 -0.016 0.000 1.057 195 I HN 0.235 nan 8.210 nan 0.000 0.413 196 I N 0.439 121.032 120.570 0.038 0.000 2.179 196 I HA -0.307 3.863 4.170 0.000 0.000 0.242 196 I C 2.653 178.883 176.117 0.189 0.000 1.088 196 I CA 1.630 62.962 61.300 0.054 0.000 1.357 196 I CB -1.829 36.260 38.000 0.150 0.000 1.051 196 I HN 0.276 nan 8.210 nan 0.000 0.409 197 H N 1.722 120.870 119.070 0.130 0.000 2.252 197 H HA -0.183 4.373 4.556 0.000 0.000 0.292 197 H C 2.223 177.606 175.328 0.092 0.000 1.082 197 H CA 2.070 58.211 56.048 0.154 0.000 1.229 197 H CB -0.469 29.342 29.762 0.082 0.000 1.353 197 H HN 0.211 nan 8.280 nan 0.000 0.488 198 L N -0.745 120.486 121.223 0.013 0.000 2.191 198 L HA -0.161 4.179 4.340 0.000 0.000 0.212 198 L C 2.449 179.049 176.870 -0.449 0.000 1.103 198 L CA 1.465 56.159 54.840 -0.243 0.000 0.769 198 L CB -0.474 41.433 42.059 -0.254 0.000 0.908 198 L HN 0.378 nan 8.230 nan 0.000 0.438 199 T N -0.462 113.927 114.554 -0.274 0.000 2.737 199 T HA -0.116 4.234 4.350 0.000 0.000 0.265 199 T C 1.605 176.170 174.700 -0.224 0.000 1.038 199 T CA 1.302 63.216 62.100 -0.310 0.000 1.144 199 T CB -0.209 68.473 68.868 -0.311 0.000 0.866 199 T HN 0.097 nan 8.240 nan 0.000 0.434 200 F N 0.900 120.784 119.950 -0.110 0.000 2.146 200 F HA 0.046 4.573 4.527 0.000 0.000 0.298 200 F C 2.081 177.804 175.800 -0.129 0.000 1.096 200 F CA 0.362 58.313 58.000 -0.083 0.000 1.275 200 F CB -0.820 38.155 39.000 -0.040 0.000 1.008 200 F HN 0.054 nan 8.300 nan 0.000 0.480 201 L N 0.207 121.452 121.223 0.037 0.000 1.997 201 L HA -0.299 4.041 4.340 0.000 0.000 0.216 201 L C 2.311 179.206 176.870 0.042 0.000 1.074 201 L CA 2.155 56.972 54.840 -0.038 0.000 0.763 201 L CB -1.173 40.870 42.059 -0.027 0.000 0.890 201 L HN 0.282 nan 8.230 nan 0.000 0.434 202 H N -1.180 117.841 119.070 -0.080 0.000 2.541 202 H HA -0.108 4.448 4.556 0.000 0.000 0.289 202 H C 1.811 177.090 175.328 -0.081 0.000 1.054 202 H CA 0.468 56.471 56.048 -0.075 0.000 1.250 202 H CB 0.234 29.960 29.762 -0.061 0.000 1.369 202 H HN 0.492 nan 8.280 nan 0.000 0.578 203 E N 0.541 120.761 120.200 0.034 0.000 2.077 203 E HA -0.127 4.223 4.350 0.000 0.000 0.193 203 E C 2.431 179.000 176.600 -0.052 0.000 0.989 203 E CA 1.540 57.936 56.400 -0.006 0.000 0.800 203 E CB 0.012 29.717 29.700 0.009 0.000 0.746 203 E HN 0.534 nan 8.360 nan 0.000 0.452 204 S N -1.038 114.572 115.700 -0.150 0.000 2.475 204 S HA 0.321 4.791 4.470 0.000 0.000 0.224 204 S C 1.098 175.617 174.600 -0.136 0.000 1.042 204 S CA 0.514 58.592 58.200 -0.204 0.000 0.935 204 S CB 0.721 63.596 63.200 -0.543 0.000 0.801 204 S HN 0.381 nan 8.310 nan 0.000 0.509 205 G N 0.743 109.464 108.800 -0.131 0.000 2.710 205 G HA2 -0.035 3.925 3.960 0.000 0.000 0.668 205 G HA3 -0.035 3.925 3.960 0.000 0.000 0.668 205 G C -0.474 174.444 174.900 0.030 0.000 1.320 205 G CA -0.477 44.598 45.100 -0.042 0.000 0.860 205 G HN 0.566 nan 8.290 nan 0.000 0.538 206 S N -0.395 115.367 115.700 0.103 0.000 2.593 206 S HA 0.401 4.871 4.470 0.000 0.000 0.269 206 S C 0.969 175.743 174.600 0.290 0.000 1.334 206 S CA 0.115 58.462 58.200 0.245 0.000 1.015 206 S CB 0.989 64.291 63.200 0.170 0.000 0.912 206 S HN 0.808 nan 8.310 nan 0.000 0.541 207 N N 0.526 119.483 118.700 0.429 0.000 2.476 207 N HA 0.361 5.101 4.740 0.000 0.000 0.287 207 N C -0.725 174.841 175.510 0.094 0.000 1.262 207 N CA -0.577 52.628 53.050 0.258 0.000 0.980 207 N CB 0.547 39.135 38.487 0.168 0.000 1.163 207 N HN 0.795 nan 8.380 nan 0.000 0.592 208 N N -1.354 117.329 118.700 -0.028 0.000 2.484 208 N HA 0.360 5.100 4.740 0.000 0.000 0.269 208 N C -2.534 172.862 175.510 -0.191 0.000 1.237 208 N CA -1.187 51.642 53.050 -0.368 0.000 0.838 208 N CB 2.313 40.615 38.487 -0.309 0.000 1.593 208 N HN 0.185 nan 8.380 nan 0.000 0.485 209 P HA -0.245 nan 4.420 nan 0.000 0.219 209 P C 1.027 178.403 177.300 0.126 0.000 1.158 209 P CA 1.535 64.684 63.100 0.082 0.000 0.895 209 P CB 0.167 31.891 31.700 0.040 0.000 0.792 210 L N -2.070 119.146 121.223 -0.011 0.000 2.551 210 L HA 0.077 4.417 4.340 0.000 0.000 0.228 210 L C 1.774 178.624 176.870 -0.034 0.000 1.153 210 L CA 0.896 55.703 54.840 -0.055 0.000 0.851 210 L CB -1.404 40.690 42.059 0.058 0.000 0.959 210 L HN 0.145 nan 8.230 nan 0.000 0.451 211 G N 1.849 110.646 108.800 -0.006 0.000 2.203 211 G HA2 -0.309 3.651 3.960 0.000 0.000 0.263 211 G HA3 -0.309 3.651 3.960 0.000 0.000 0.263 211 G C 0.259 175.158 174.900 -0.001 0.000 1.012 211 G CA 0.844 45.934 45.100 -0.017 0.000 0.749 211 G HN 0.561 nan 8.290 nan 0.000 0.512 212 I N -3.022 117.560 120.570 0.021 0.000 2.740 212 I HA 0.797 4.967 4.170 0.000 0.000 0.303 212 I C 0.562 176.689 176.117 0.017 0.000 1.044 212 I CA -0.781 60.538 61.300 0.031 0.000 1.064 212 I CB 2.012 40.052 38.000 0.066 0.000 1.249 212 I HN 0.147 nan 8.210 nan 0.000 0.433 213 S N 2.777 118.488 115.700 0.018 0.000 2.998 213 S HA -0.033 4.437 4.470 0.000 0.000 0.348 213 S C 1.029 175.636 174.600 0.011 0.000 1.210 213 S CA 0.293 58.504 58.200 0.018 0.000 1.118 213 S CB -0.231 62.981 63.200 0.019 0.000 0.832 213 S HN 0.831 nan 8.310 nan 0.000 0.516 214 S N 3.071 118.774 115.700 0.006 0.000 2.614 214 S HA 0.156 4.626 4.470 0.000 0.000 0.230 214 S C 0.628 175.227 174.600 -0.001 0.000 0.952 214 S CA -0.432 57.764 58.200 -0.007 0.000 0.949 214 S CB 0.169 63.352 63.200 -0.029 0.000 0.786 214 S HN 0.722 nan 8.310 nan 0.000 0.478 215 D N 2.957 123.362 120.400 0.008 0.000 2.219 215 D HA -0.082 4.558 4.640 0.000 0.000 0.205 215 D C 2.022 178.325 176.300 0.006 0.000 0.970 215 D CA 1.472 55.478 54.000 0.009 0.000 0.851 215 D CB -0.346 40.461 40.800 0.012 0.000 0.943 215 D HN 0.650 nan 8.370 nan 0.000 0.488 216 S N -0.668 115.034 115.700 0.004 0.000 2.547 216 S HA -0.094 4.376 4.470 0.000 0.000 0.235 216 S C 0.539 175.136 174.600 -0.005 0.000 0.980 216 S CA 0.377 58.577 58.200 0.001 0.000 0.941 216 S CB 0.287 63.488 63.200 0.002 0.000 0.763 216 S HN 0.006 nan 8.310 nan 0.000 0.532 217 D N 0.605 121.000 120.400 -0.008 0.000 2.934 217 D HA 0.313 4.953 4.640 0.000 0.000 0.249 217 D C -1.084 175.205 176.300 -0.017 0.000 1.293 217 D CA -0.221 53.769 54.000 -0.018 0.000 0.812 217 D CB 0.363 41.145 40.800 -0.030 0.000 1.439 217 D HN 0.168 nan 8.370 nan 0.000 0.555 218 K N 1.070 121.471 120.400 0.001 0.000 2.123 218 K HA 0.730 5.050 4.320 0.000 0.000 0.248 218 K C 0.168 176.792 176.600 0.040 0.000 0.969 218 K CA -0.944 55.356 56.287 0.021 0.000 0.882 218 K CB 2.073 34.592 32.500 0.031 0.000 1.080 218 K HN 0.353 nan 8.250 nan 0.000 0.441 219 I N -1.484 119.139 120.570 0.088 0.000 2.828 219 I HA 0.493 4.663 4.170 0.000 0.000 0.302 219 I C -2.660 173.604 176.117 0.246 0.000 1.101 219 I CA -3.056 58.330 61.300 0.145 0.000 1.031 219 I CB 2.215 40.236 38.000 0.035 0.000 1.231 219 I HN 0.362 nan 8.210 nan 0.000 0.427 220 P HA 0.005 nan 4.420 nan 0.000 0.271 220 P C 0.515 178.009 177.300 0.324 0.000 1.226 220 P CA 0.103 63.347 63.100 0.239 0.000 0.765 220 P CB 0.752 32.537 31.700 0.142 0.000 0.835 221 F N 3.853 123.946 119.950 0.238 0.000 2.085 221 F HA -0.239 4.288 4.527 0.000 0.000 0.299 221 F C 1.246 177.205 175.800 0.265 0.000 1.096 221 F CA 1.730 59.928 58.000 0.330 0.000 1.227 221 F CB -0.519 38.620 39.000 0.231 0.000 0.983 221 F HN 0.425 nan 8.300 nan 0.000 0.482 222 H N 1.343 120.592 119.070 0.299 0.000 2.473 222 H HA 0.266 4.822 4.556 0.000 0.000 0.327 222 H C -1.825 173.437 175.328 -0.110 0.000 1.105 222 H CA -2.543 53.574 56.048 0.114 0.000 1.280 222 H CB 1.371 31.260 29.762 0.210 0.000 1.450 222 H HN -0.100 nan 8.280 nan 0.000 0.492 223 P HA -0.070 nan 4.420 nan 0.000 0.239 223 P C 0.727 177.816 177.300 -0.351 0.000 1.188 223 P CA 0.662 63.332 63.100 -0.718 0.000 0.794 223 P CB 0.331 31.506 31.700 -0.874 0.000 0.937 224 Y N 0.120 120.183 120.300 -0.396 0.000 2.002 224 Y HA -0.272 4.278 4.550 0.000 0.000 0.268 224 Y C 2.500 177.952 175.900 -0.746 0.000 1.177 224 Y CA 1.678 59.418 58.100 -0.600 0.000 1.111 224 Y CB -1.459 36.549 38.460 -0.753 0.000 0.952 224 Y HN -0.077 nan 8.280 nan 0.000 0.491 225 Y N -0.712 119.382 120.300 -0.343 0.000 2.448 225 Y HA -0.139 4.411 4.550 0.000 0.000 0.289 225 Y C 2.695 178.219 175.900 -0.626 0.000 1.114 225 Y CA 0.493 58.224 58.100 -0.615 0.000 1.235 225 Y CB -0.279 37.611 38.460 -0.950 0.000 1.045 225 Y HN 0.158 nan 8.280 nan 0.000 0.554 226 S N -0.008 115.397 115.700 -0.491 0.000 2.356 226 S HA -0.235 4.235 4.470 0.000 0.000 0.223 226 S C 1.807 176.403 174.600 -0.006 0.000 1.032 226 S CA 1.202 59.409 58.200 0.011 0.000 1.005 226 S CB -1.167 62.229 63.200 0.326 0.000 0.867 226 S HN 0.349 nan 8.310 nan 0.000 0.449 227 F N 2.250 122.147 119.950 -0.089 0.000 2.075 227 F HA 0.042 4.569 4.527 0.000 0.000 0.297 227 F C 2.778 178.538 175.800 -0.067 0.000 1.113 227 F CA 1.685 59.643 58.000 -0.071 0.000 1.218 227 F CB -0.288 38.643 39.000 -0.115 0.000 0.984 227 F HN 0.153 nan 8.300 nan 0.000 0.472 228 K N 0.268 120.721 120.400 0.088 0.000 2.103 228 K HA -0.226 4.094 4.320 0.000 0.000 0.207 228 K C 1.496 178.123 176.600 0.046 0.000 1.048 228 K CA 2.080 58.395 56.287 0.047 0.000 0.930 228 K CB -0.236 32.286 32.500 0.036 0.000 0.716 228 K HN 0.171 nan 8.250 nan 0.000 0.444 229 D N 0.529 120.962 120.400 0.055 0.000 2.149 229 D HA -0.088 4.552 4.640 0.000 0.000 0.201 229 D C 1.832 178.145 176.300 0.022 0.000 0.972 229 D CA 0.829 54.863 54.000 0.056 0.000 0.835 229 D CB -0.063 40.815 40.800 0.131 0.000 0.966 229 D HN 0.244 nan 8.370 nan 0.000 0.476 230 I N 0.377 120.944 120.570 -0.005 0.000 2.361 230 I HA -0.217 3.953 4.170 0.000 0.000 0.251 230 I C 2.094 178.200 176.117 -0.018 0.000 1.133 230 I CA 0.393 61.670 61.300 -0.039 0.000 1.413 230 I CB 0.053 37.973 38.000 -0.132 0.000 1.073 230 I HN 0.038 nan 8.210 nan 0.000 0.424 231 L N 0.847 122.070 121.223 0.000 0.000 2.023 231 L HA 0.018 4.359 4.340 0.000 0.000 0.205 231 L C 2.338 179.211 176.870 0.006 0.000 1.073 231 L CA 2.205 57.052 54.840 0.012 0.000 0.745 231 L CB -1.437 40.639 42.059 0.027 0.000 0.900 231 L HN 0.139 nan 8.230 nan 0.000 0.435 232 G N -0.466 108.328 108.800 -0.010 0.000 2.498 232 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 232 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 232 G C 1.540 176.444 174.900 0.006 0.000 1.119 232 G CA 0.943 46.022 45.100 -0.035 0.000 0.766 232 G HN 0.423 nan 8.290 nan 0.000 0.552 233 L N 1.500 122.737 121.223 0.022 0.000 2.023 233 L HA 0.007 4.347 4.340 0.000 0.000 0.205 233 L C 3.159 180.070 176.870 0.068 0.000 1.073 233 L CA 2.739 57.610 54.840 0.053 0.000 0.745 233 L CB -1.010 41.065 42.059 0.026 0.000 0.900 233 L HN 0.287 nan 8.230 nan 0.000 0.435 234 T N -2.711 111.868 114.554 0.043 0.000 2.867 234 T HA -0.162 4.188 4.350 0.000 0.000 0.268 234 T C 2.065 176.808 174.700 0.071 0.000 1.057 234 T CA 1.470 63.598 62.100 0.047 0.000 1.136 234 T CB -0.804 68.082 68.868 0.029 0.000 0.874 234 T HN 0.354 nan 8.240 nan 0.000 0.466 235 L N -0.408 120.854 121.223 0.066 0.000 2.046 235 L HA -0.040 4.300 4.340 0.000 0.000 0.208 235 L C 3.059 180.007 176.870 0.130 0.000 1.077 235 L CA 1.296 56.182 54.840 0.076 0.000 0.747 235 L CB -0.505 41.580 42.059 0.043 0.000 0.896 235 L HN 0.277 nan 8.230 nan 0.000 0.432 236 M N -1.287 118.423 119.600 0.184 0.000 2.248 236 M HA -0.107 4.373 4.480 0.000 0.000 0.265 236 M C 2.298 178.816 176.300 0.363 0.000 1.079 236 M CA 1.212 56.711 55.300 0.331 0.000 1.150 236 M CB -0.845 32.034 32.600 0.465 0.000 1.366 236 M HN 0.182 nan 8.290 nan 0.000 0.433 237 L N 0.686 122.042 121.223 0.222 0.000 2.189 237 L HA -0.190 4.150 4.340 0.000 0.000 0.214 237 L C 2.203 179.163 176.870 0.150 0.000 1.097 237 L CA 1.698 56.610 54.840 0.119 0.000 0.764 237 L CB -0.815 41.277 42.059 0.054 0.000 0.900 237 L HN 0.301 nan 8.230 nan 0.000 0.436 238 T N -0.022 114.619 114.554 0.144 0.000 2.614 238 T HA -0.116 4.234 4.350 0.000 0.000 0.263 238 T C -0.284 174.513 174.700 0.162 0.000 1.055 238 T CA 1.932 64.106 62.100 0.124 0.000 1.162 238 T CB -1.131 67.802 68.868 0.108 0.000 0.863 238 T HN 0.251 nan 8.240 nan 0.000 0.414 239 P HA -0.067 nan 4.420 nan 0.000 0.216 239 P C 1.305 178.783 177.300 0.296 0.000 1.150 239 P CA 0.906 64.144 63.100 0.229 0.000 0.837 239 P CB -0.187 31.655 31.700 0.237 0.000 0.786 240 F N 0.221 120.262 119.950 0.150 0.000 2.026 240 F HA -0.243 4.284 4.527 0.000 0.000 0.296 240 F C 1.947 177.781 175.800 0.057 0.000 1.133 240 F CA 1.377 59.433 58.000 0.094 0.000 1.188 240 F CB -0.626 38.264 39.000 -0.183 0.000 0.968 240 F HN -0.259 nan 8.300 nan 0.000 0.476 241 L N -0.015 121.106 121.223 -0.170 0.000 2.042 241 L HA -0.249 4.091 4.340 0.000 0.000 0.210 241 L C 2.418 179.240 176.870 -0.081 0.000 1.076 241 L CA 1.874 56.532 54.840 -0.303 0.000 0.749 241 L CB -1.363 40.585 42.059 -0.185 0.000 0.893 241 L HN 0.248 nan 8.230 nan 0.000 0.432 242 T N 0.451 115.061 114.554 0.094 0.000 2.699 242 T HA -0.220 4.130 4.350 0.000 0.000 0.268 242 T C 1.749 176.612 174.700 0.273 0.000 1.036 242 T CA 1.766 64.030 62.100 0.275 0.000 1.147 242 T CB -0.241 68.782 68.868 0.257 0.000 0.862 242 T HN 0.161 nan 8.240 nan 0.000 0.446 243 L N 1.489 122.822 121.223 0.184 0.000 1.993 243 L HA 0.231 4.571 4.340 0.000 0.000 0.206 243 L C 2.649 179.593 176.870 0.122 0.000 1.074 243 L CA 2.109 57.060 54.840 0.185 0.000 0.746 243 L CB -1.305 40.888 42.059 0.224 0.000 0.896 243 L HN 0.184 nan 8.230 nan 0.000 0.435 244 A N -0.713 122.121 122.820 0.024 0.000 2.042 244 A HA -0.190 4.131 4.320 0.000 0.000 0.222 244 A C 2.242 179.814 177.584 -0.021 0.000 1.167 244 A CA 2.316 54.331 52.037 -0.037 0.000 0.649 244 A CB -0.830 17.977 19.000 -0.322 0.000 0.809 244 A HN 0.579 nan 8.150 nan 0.000 0.457 245 L N -3.556 117.617 121.223 -0.083 0.000 2.425 245 L HA 0.158 4.498 4.340 0.000 0.000 0.215 245 L C 2.112 178.818 176.870 -0.272 0.000 1.065 245 L CA 0.435 55.162 54.840 -0.189 0.000 0.842 245 L CB -0.083 41.748 42.059 -0.380 0.000 1.033 245 L HN 0.426 nan 8.230 nan 0.000 0.474 246 F N -1.375 118.606 119.950 0.051 0.000 2.383 246 F HA 0.087 4.614 4.527 0.000 0.000 0.287 246 F C 1.693 177.521 175.800 0.047 0.000 1.069 246 F CA 0.288 58.314 58.000 0.042 0.000 1.402 246 F CB 0.345 39.365 39.000 0.035 0.000 1.116 246 F HN -0.184 nan 8.300 nan 0.000 0.549 247 S N 0.608 116.448 115.700 0.235 0.000 2.078 247 S HA 0.298 4.768 4.470 0.000 0.000 0.168 247 S C -1.976 172.716 174.600 0.153 0.000 1.542 247 S CA -1.601 56.699 58.200 0.166 0.000 1.223 247 S CB -0.124 63.165 63.200 0.148 0.000 1.152 247 S HN -0.172 nan 8.310 nan 0.000 0.452 248 P HA -0.113 nan 4.420 nan 0.000 0.215 248 P C 0.502 177.921 177.300 0.199 0.000 1.163 248 P CA 1.332 64.532 63.100 0.167 0.000 0.894 248 P CB 0.095 31.892 31.700 0.162 0.000 0.791 249 N N -1.085 117.727 118.700 0.186 0.000 2.279 249 N HA 0.057 4.797 4.740 0.000 0.000 0.226 249 N C 1.241 176.853 175.510 0.169 0.000 1.126 249 N CA -0.180 52.996 53.050 0.210 0.000 0.846 249 N CB -0.074 38.538 38.487 0.208 0.000 1.050 249 N HN 0.068 nan 8.380 nan 0.000 0.502 250 L N 0.489 121.804 121.223 0.152 0.000 2.127 250 L HA -0.056 4.284 4.340 0.000 0.000 0.211 250 L C 1.507 178.451 176.870 0.124 0.000 1.089 250 L CA 1.727 56.640 54.840 0.122 0.000 0.757 250 L CB -0.116 42.011 42.059 0.114 0.000 0.899 250 L HN 0.167 nan 8.230 nan 0.000 0.434 251 L N -1.376 119.947 121.223 0.166 0.000 2.590 251 L HA 0.313 4.653 4.340 0.000 0.000 0.227 251 L C 1.190 178.184 176.870 0.207 0.000 1.099 251 L CA 0.067 55.013 54.840 0.177 0.000 0.872 251 L CB -0.382 41.816 42.059 0.233 0.000 1.088 251 L HN 0.288 nan 8.230 nan 0.000 0.479 252 G N -0.376 108.562 108.800 0.231 0.000 2.395 252 G HA2 0.120 4.080 3.960 0.000 0.000 0.283 252 G HA3 0.120 4.080 3.960 0.000 0.000 0.283 252 G C -0.964 174.086 174.900 0.250 0.000 1.178 252 G CA -0.315 44.944 45.100 0.265 0.000 0.837 252 G HN -0.105 nan 8.290 nan 0.000 0.518 253 D N 2.277 122.832 120.400 0.258 0.000 2.383 253 D HA 0.100 4.740 4.640 0.000 0.000 0.252 253 D C -0.767 175.711 176.300 0.295 0.000 1.166 253 D CA -1.696 52.443 54.000 0.233 0.000 0.879 253 D CB 1.904 42.839 40.800 0.224 0.000 1.164 253 D HN 0.121 nan 8.370 nan 0.000 0.462 254 P HA -0.135 nan 4.420 nan 0.000 0.225 254 P C 0.905 178.376 177.300 0.284 0.000 1.148 254 P CA 0.569 63.789 63.100 0.199 0.000 0.779 254 P CB 0.508 32.231 31.700 0.039 0.000 0.780 255 E N 0.594 120.934 120.200 0.233 0.000 2.401 255 E HA -0.135 4.215 4.350 0.000 0.000 0.199 255 E C 1.398 178.149 176.600 0.251 0.000 1.023 255 E CA 0.652 57.173 56.400 0.202 0.000 0.859 255 E CB -0.987 28.805 29.700 0.154 0.000 0.780 255 E HN 0.038 nan 8.360 nan 0.000 0.523 256 N N -0.892 118.010 118.700 0.336 0.000 2.314 256 N HA 0.053 4.793 4.740 0.000 0.000 0.200 256 N C -0.554 175.130 175.510 0.290 0.000 1.135 256 N CA 0.075 53.285 53.050 0.267 0.000 0.835 256 N CB -0.003 38.614 38.487 0.216 0.000 0.989 256 N HN 0.086 nan 8.380 nan 0.000 0.478 257 F N -0.683 119.398 119.950 0.218 0.000 2.641 257 F HA 0.307 4.834 4.527 0.000 0.000 0.302 257 F C 0.303 176.221 175.800 0.196 0.000 1.098 257 F CA 0.003 58.178 58.000 0.290 0.000 1.318 257 F CB 0.498 39.619 39.000 0.202 0.000 1.035 257 F HN -0.264 nan 8.300 nan 0.000 0.551 258 T N 1.843 116.511 114.554 0.191 0.000 2.833 258 T HA 0.291 4.641 4.350 0.000 0.000 0.297 258 T C -2.567 171.955 174.700 -0.298 0.000 1.015 258 T CA -1.749 60.319 62.100 -0.054 0.000 0.963 258 T CB 1.540 70.421 68.868 0.021 0.000 0.955 258 T HN -0.299 nan 8.240 nan 0.000 0.449 259 P HA 0.048 nan 4.420 nan 0.000 0.261 259 P C -0.234 176.856 177.300 -0.349 0.000 1.165 259 P CA -0.005 62.633 63.100 -0.770 0.000 0.759 259 P CB 0.282 31.543 31.700 -0.731 0.000 0.772 260 A N 3.431 126.052 122.820 -0.331 0.000 2.587 260 A HA 0.082 4.402 4.320 0.000 0.000 0.235 260 A C 0.591 177.932 177.584 -0.404 0.000 1.044 260 A CA 0.720 52.468 52.037 -0.481 0.000 0.754 260 A CB -0.577 17.779 19.000 -1.073 0.000 0.968 260 A HN 0.620 nan 8.150 nan 0.000 0.509 261 N N 2.306 120.811 118.700 -0.324 0.000 2.571 261 N HA 0.400 5.140 4.740 0.000 0.000 0.286 261 N C -2.699 172.756 175.510 -0.091 0.000 1.138 261 N CA -1.975 50.960 53.050 -0.191 0.000 0.859 261 N CB 1.865 40.325 38.487 -0.045 0.000 1.414 261 N HN 0.088 nan 8.380 nan 0.000 0.529 262 P HA 0.084 nan 4.420 nan 0.000 0.239 262 P C 0.244 177.701 177.300 0.261 0.000 1.184 262 P CA 0.877 63.920 63.100 -0.095 0.000 0.760 262 P CB 0.241 31.792 31.700 -0.248 0.000 0.884 263 L N -1.254 120.076 121.223 0.179 0.000 3.062 263 L HA 0.275 4.615 4.340 0.000 0.000 0.255 263 L C -0.355 176.584 176.870 0.114 0.000 1.274 263 L CA -0.233 54.692 54.840 0.140 0.000 1.047 263 L CB 0.667 42.759 42.059 0.054 0.000 1.402 263 L HN -0.311 nan 8.230 nan 0.000 0.550 264 V N -1.098 118.922 119.914 0.177 0.000 2.777 264 V HA 0.098 4.218 4.120 0.000 0.000 0.267 264 V C -0.092 175.873 176.094 -0.214 0.000 1.031 264 V CA -0.404 61.899 62.300 0.004 0.000 0.921 264 V CB 1.757 33.591 31.823 0.019 0.000 1.055 264 V HN 0.139 nan 8.190 nan 0.000 0.485 265 T N 6.850 121.100 114.554 -0.506 0.000 2.832 265 T HA 0.389 4.739 4.350 0.000 0.000 0.296 265 T C -2.182 172.109 174.700 -0.682 0.000 0.968 265 T CA -0.648 60.793 62.100 -1.098 0.000 1.107 265 T CB 1.431 69.789 68.868 -0.850 0.000 0.916 265 T HN 0.355 nan 8.240 nan 0.000 0.517 266 P HA 0.199 nan 4.420 nan 0.000 0.272 266 P C -1.745 175.351 177.300 -0.340 0.000 1.240 266 P CA -1.333 61.554 63.100 -0.356 0.000 0.791 266 P CB 0.177 31.749 31.700 -0.213 0.000 0.978 267 P HA -0.110 nan 4.420 nan 0.000 0.215 267 P C -0.446 176.444 177.300 -0.685 0.000 1.157 267 P CA 1.516 64.291 63.100 -0.542 0.000 0.868 267 P CB -0.007 31.324 31.700 -0.616 0.000 0.788 268 H N -1.586 117.451 119.070 -0.054 0.000 2.854 268 H HA 0.364 4.920 4.556 0.000 0.000 0.275 268 H C -0.437 174.865 175.328 -0.043 0.000 1.198 268 H CA -0.574 55.452 56.048 -0.036 0.000 1.489 268 H CB 0.198 29.949 29.762 -0.019 0.000 1.519 268 H HN -0.039 nan 8.280 nan 0.000 0.503 269 I N 4.950 125.537 120.570 0.028 0.000 2.363 269 I HA 0.110 4.280 4.170 0.000 0.000 0.292 269 I C -0.083 175.972 176.117 -0.103 0.000 1.075 269 I CA 0.121 61.421 61.300 0.000 0.000 1.333 269 I CB 0.000 38.013 38.000 0.021 0.000 1.415 269 I HN 0.534 nan 8.210 nan 0.000 0.502 270 K N 7.756 128.064 120.400 -0.152 0.000 2.502 270 K HA 0.685 5.005 4.320 0.000 0.000 0.257 270 K C -2.998 173.431 176.600 -0.285 0.000 0.938 270 K CA -1.698 54.346 56.287 -0.405 0.000 0.819 270 K CB 2.117 34.440 32.500 -0.295 0.000 1.333 270 K HN 0.103 nan 8.250 nan 0.000 0.434 271 P HA 0.079 nan 4.420 nan 0.000 0.286 271 P C -0.662 176.492 177.300 -0.245 0.000 1.293 271 P CA -0.323 62.636 63.100 -0.236 0.000 0.770 271 P CB 0.444 31.981 31.700 -0.271 0.000 1.206 272 E N -0.097 119.888 120.200 -0.359 0.000 2.422 272 E HA -0.054 4.296 4.350 0.000 0.000 0.260 272 E C 1.677 177.916 176.600 -0.601 0.000 1.108 272 E CA -0.076 55.945 56.400 -0.632 0.000 0.943 272 E CB 0.069 29.048 29.700 -1.201 0.000 0.961 272 E HN 0.650 nan 8.360 nan 0.000 0.443 273 W N 3.630 124.634 121.300 -0.494 0.000 2.290 273 W HA -0.339 4.321 4.660 0.000 0.000 0.328 273 W C 1.451 177.831 176.519 -0.233 0.000 1.272 273 W CA 1.675 58.863 57.345 -0.262 0.000 1.262 273 W CB -1.314 28.085 29.460 -0.100 0.000 1.151 273 W HN 0.637 nan 8.180 nan 0.000 0.473 274 Y N -1.678 118.021 120.300 -1.002 0.000 2.736 274 Y HA 0.045 4.595 4.550 0.000 0.000 0.298 274 Y C 1.548 177.124 175.900 -0.539 0.000 1.156 274 Y CA 0.808 58.244 58.100 -1.106 0.000 1.384 274 Y CB -1.924 35.174 38.460 -2.269 0.000 0.976 274 Y HN -0.033 nan 8.280 nan 0.000 0.556 275 F N -1.198 118.608 119.950 -0.240 0.000 2.711 275 F HA 0.156 4.683 4.527 0.000 0.000 0.296 275 F C 1.934 177.653 175.800 -0.134 0.000 1.096 275 F CA -0.282 57.646 58.000 -0.121 0.000 1.280 275 F CB 0.067 38.919 39.000 -0.247 0.000 1.060 275 F HN -0.051 nan 8.300 nan 0.000 0.608 276 L N 0.503 121.803 121.223 0.128 0.000 2.030 276 L HA -0.337 4.003 4.340 0.000 0.000 0.222 276 L C 2.604 179.512 176.870 0.063 0.000 1.082 276 L CA 2.252 57.161 54.840 0.115 0.000 0.785 276 L CB -1.278 40.859 42.059 0.130 0.000 0.895 276 L HN 0.328 nan 8.230 nan 0.000 0.439 277 F N 0.705 120.683 119.950 0.048 0.000 2.141 277 F HA -0.298 4.229 4.527 0.000 0.000 0.300 277 F C 2.209 177.980 175.800 -0.048 0.000 1.079 277 F CA 1.435 59.416 58.000 -0.032 0.000 1.264 277 F CB -0.805 38.134 39.000 -0.102 0.000 1.011 277 F HN -0.013 nan 8.300 nan 0.000 0.487 278 A N -0.999 120.980 122.820 -1.401 0.000 1.984 278 A HA -0.015 4.305 4.320 0.000 0.000 0.214 278 A C 2.029 179.375 177.584 -0.396 0.000 1.173 278 A CA 0.639 52.032 52.037 -1.074 0.000 0.673 278 A CB -1.466 16.833 19.000 -1.170 0.000 0.830 278 A HN 0.587 nan 8.150 nan 0.000 0.453 279 Y N 1.137 121.225 120.300 -0.353 0.000 2.224 279 Y HA -0.124 4.426 4.550 0.000 0.000 0.289 279 Y C 2.496 178.294 175.900 -0.169 0.000 1.146 279 Y CA 0.955 58.926 58.100 -0.214 0.000 1.182 279 Y CB -0.452 37.913 38.460 -0.160 0.000 0.983 279 Y HN 0.315 nan 8.280 nan 0.000 0.524 280 A N 0.554 123.264 122.820 -0.183 0.000 1.858 280 A HA -0.172 4.148 4.320 0.000 0.000 0.216 280 A C 2.281 179.744 177.584 -0.201 0.000 1.190 280 A CA 1.993 53.911 52.037 -0.197 0.000 0.617 280 A CB -1.168 17.776 19.000 -0.094 0.000 0.827 280 A HN 0.509 nan 8.150 nan 0.000 0.443 281 I N -0.461 120.010 120.570 -0.166 0.000 2.567 281 I HA -0.212 3.958 4.170 0.000 0.000 0.257 281 I C 2.343 178.390 176.117 -0.116 0.000 1.184 281 I CA 0.846 62.095 61.300 -0.086 0.000 1.451 281 I CB -0.277 37.708 38.000 -0.026 0.000 1.089 281 I HN 0.384 nan 8.210 nan 0.000 0.441 282 L N 1.128 122.225 121.223 -0.210 0.000 2.044 282 L HA -0.129 4.211 4.340 0.000 0.000 0.205 282 L C 2.583 179.318 176.870 -0.224 0.000 1.075 282 L CA 1.757 56.468 54.840 -0.215 0.000 0.747 282 L CB -0.452 41.438 42.059 -0.282 0.000 0.903 282 L HN 0.065 nan 8.230 nan 0.000 0.435 283 R N -0.633 119.679 120.500 -0.313 0.000 2.153 283 R HA -0.046 4.294 4.340 0.000 0.000 0.218 283 R C 2.402 178.618 176.300 -0.141 0.000 1.072 283 R CA 1.063 57.015 56.100 -0.247 0.000 0.990 283 R CB -0.573 29.537 30.300 -0.317 0.000 0.889 283 R HN 0.632 nan 8.270 nan 0.000 0.452 284 S N 1.434 117.063 115.700 -0.119 0.000 2.380 284 S HA -0.152 4.318 4.470 0.000 0.000 0.229 284 S C 1.155 175.724 174.600 -0.051 0.000 1.043 284 S CA 0.879 59.042 58.200 -0.062 0.000 1.038 284 S CB -0.373 62.810 63.200 -0.028 0.000 0.872 284 S HN 0.195 nan 8.310 nan 0.000 0.456 285 I N 4.337 124.869 120.570 -0.063 0.000 2.291 285 I HA 0.269 4.439 4.170 0.000 0.000 0.292 285 I C -2.350 173.735 176.117 -0.054 0.000 1.064 285 I CA -2.290 58.977 61.300 -0.055 0.000 1.269 285 I CB 1.102 39.065 38.000 -0.062 0.000 1.418 285 I HN 0.154 nan 8.210 nan 0.000 0.485 286 P HA 0.092 nan 4.420 nan 0.000 0.274 286 P C -0.595 176.687 177.300 -0.030 0.000 1.291 286 P CA 0.104 63.184 63.100 -0.034 0.000 0.815 286 P CB 0.523 32.209 31.700 -0.024 0.000 0.897 287 N N 3.614 122.295 118.700 -0.031 0.000 6.334 287 N HA -0.072 4.668 4.740 0.000 0.000 0.126 287 N C 0.652 176.145 175.510 -0.029 0.000 1.087 287 N CA -0.212 52.822 53.050 -0.026 0.000 1.116 287 N CB 0.085 38.554 38.487 -0.029 0.000 1.481 287 N HN 0.162 nan 8.380 nan 0.000 1.167 288 K N 1.320 121.707 120.400 -0.021 0.000 2.117 288 K HA -0.227 4.093 4.320 0.000 0.000 0.215 288 K C 1.770 178.356 176.600 -0.023 0.000 1.053 288 K CA 2.262 58.538 56.287 -0.019 0.000 0.935 288 K CB 0.080 32.577 32.500 -0.006 0.000 0.719 288 K HN 0.472 nan 8.250 nan 0.000 0.460 289 L N -0.103 121.104 121.223 -0.027 0.000 2.005 289 L HA -0.020 4.320 4.340 0.000 0.000 0.207 289 L C 2.221 179.069 176.870 -0.037 0.000 1.072 289 L CA 2.268 57.088 54.840 -0.033 0.000 0.744 289 L CB -1.009 41.024 42.059 -0.044 0.000 0.895 289 L HN 0.285 nan 8.230 nan 0.000 0.433 290 G N -1.072 107.703 108.800 -0.042 0.000 2.440 290 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 290 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 290 G C 1.522 176.390 174.900 -0.053 0.000 1.154 290 G CA 0.652 45.722 45.100 -0.051 0.000 0.767 290 G HN 0.599 nan 8.290 nan 0.000 0.552 291 G N 0.243 109.013 108.800 -0.051 0.000 2.422 291 G HA2 -0.136 3.824 3.960 0.000 0.000 0.218 291 G HA3 -0.136 3.824 3.960 0.000 0.000 0.218 291 G C 1.774 176.648 174.900 -0.043 0.000 1.146 291 G CA 1.155 46.220 45.100 -0.059 0.000 0.769 291 G HN 0.334 nan 8.290 nan 0.000 0.547 292 V N 0.996 120.896 119.914 -0.023 0.000 2.261 292 V HA -0.144 3.976 4.120 0.000 0.000 0.246 292 V C 2.951 179.050 176.094 0.009 0.000 1.047 292 V CA 1.661 63.965 62.300 0.007 0.000 1.015 292 V CB -0.488 31.356 31.823 0.036 0.000 0.642 292 V HN 0.368 nan 8.190 nan 0.000 0.446 293 L N 0.106 121.325 121.223 -0.008 0.000 2.043 293 L HA -0.222 4.118 4.340 0.000 0.000 0.212 293 L C 2.733 179.608 176.870 0.007 0.000 1.075 293 L CA 1.727 56.563 54.840 -0.005 0.000 0.752 293 L CB -0.927 41.115 42.059 -0.029 0.000 0.891 293 L HN 0.385 nan 8.230 nan 0.000 0.432 294 A N 0.018 122.824 122.820 -0.024 0.000 1.908 294 A HA -0.232 4.088 4.320 0.000 0.000 0.218 294 A C 2.215 179.863 177.584 0.107 0.000 1.181 294 A CA 1.815 53.840 52.037 -0.020 0.000 0.627 294 A CB -0.680 18.282 19.000 -0.063 0.000 0.818 294 A HN 0.324 nan 8.150 nan 0.000 0.445 295 L N -0.102 121.149 121.223 0.047 0.000 1.955 295 L HA -0.108 4.232 4.340 0.000 0.000 0.213 295 L C 2.736 179.666 176.870 0.100 0.000 1.072 295 L CA 2.474 57.335 54.840 0.035 0.000 0.755 295 L CB -1.141 40.910 42.059 -0.013 0.000 0.888 295 L HN 0.374 nan 8.230 nan 0.000 0.432 296 A N -0.263 122.613 122.820 0.092 0.000 1.896 296 A HA -0.297 4.023 4.320 0.000 0.000 0.220 296 A C 2.458 180.153 177.584 0.184 0.000 1.206 296 A CA 2.889 54.996 52.037 0.116 0.000 0.647 296 A CB -1.556 17.491 19.000 0.079 0.000 0.828 296 A HN 0.688 nan 8.150 nan 0.000 0.455 297 A N 0.031 122.982 122.820 0.218 0.000 1.978 297 A HA -0.102 4.218 4.320 0.000 0.000 0.220 297 A C 2.465 180.339 177.584 0.484 0.000 1.170 297 A CA 2.447 54.689 52.037 0.342 0.000 0.636 297 A CB -1.093 18.102 19.000 0.325 0.000 0.810 297 A HN 1.248 nan 8.150 nan 0.000 0.448 298 S N -0.741 115.249 115.700 0.483 0.000 2.402 298 S HA -0.129 4.341 4.470 0.000 0.000 0.233 298 S C 1.613 176.424 174.600 0.353 0.000 1.030 298 S CA 1.779 60.217 58.200 0.397 0.000 1.003 298 S CB -0.566 62.761 63.200 0.212 0.000 0.813 298 S HN 0.288 nan 8.310 nan 0.000 0.477 299 V N 1.118 121.209 119.914 0.295 0.000 2.690 299 V HA 0.233 4.353 4.120 0.000 0.000 0.240 299 V C 2.338 178.517 176.094 0.141 0.000 1.078 299 V CA 0.669 63.110 62.300 0.234 0.000 1.102 299 V CB -0.579 31.380 31.823 0.228 0.000 0.800 299 V HN 0.403 nan 8.190 nan 0.000 0.479 300 L N 0.057 121.391 121.223 0.185 0.000 2.261 300 L HA -0.192 4.148 4.340 0.000 0.000 0.216 300 L C 2.408 179.418 176.870 0.234 0.000 1.114 300 L CA 1.196 56.169 54.840 0.222 0.000 0.777 300 L CB -0.610 41.619 42.059 0.284 0.000 0.910 300 L HN 0.353 nan 8.230 nan 0.000 0.440 301 I N 0.272 120.980 120.570 0.230 0.000 2.335 301 I HA -0.296 3.874 4.170 0.000 0.000 0.251 301 I C 2.226 178.439 176.117 0.160 0.000 1.129 301 I CA 1.494 62.925 61.300 0.218 0.000 1.402 301 I CB -0.138 37.979 38.000 0.196 0.000 1.069 301 I HN 0.135 nan 8.210 nan 0.000 0.424 302 L N -0.877 120.398 121.223 0.088 0.000 2.129 302 L HA -0.258 4.082 4.340 0.000 0.000 0.212 302 L C 2.289 179.301 176.870 0.236 0.000 1.087 302 L CA 1.470 56.373 54.840 0.106 0.000 0.757 302 L CB -0.744 41.248 42.059 -0.111 0.000 0.896 302 L HN 0.214 nan 8.230 nan 0.000 0.434 303 F N -0.718 119.380 119.950 0.247 0.000 2.451 303 F HA -0.164 4.363 4.527 0.000 0.000 0.299 303 F C 2.071 177.984 175.800 0.188 0.000 1.101 303 F CA 0.464 58.608 58.000 0.241 0.000 1.436 303 F CB 0.031 39.144 39.000 0.188 0.000 1.074 303 F HN 0.039 nan 8.300 nan 0.000 0.553 304 L N -0.880 120.535 121.223 0.320 0.000 2.354 304 L HA -0.090 4.250 4.340 0.000 0.000 0.212 304 L C 2.247 179.118 176.870 0.002 0.000 1.091 304 L CA -0.055 54.936 54.840 0.252 0.000 0.828 304 L CB -0.366 41.836 42.059 0.238 0.000 0.973 304 L HN 0.064 nan 8.230 nan 0.000 0.461 305 I N 1.101 121.598 120.570 -0.121 0.000 2.121 305 I HA -0.259 3.911 4.170 0.000 0.000 0.243 305 I C -0.033 175.675 176.117 -0.681 0.000 1.047 305 I CA 2.219 63.245 61.300 -0.457 0.000 1.308 305 I CB -2.559 35.041 38.000 -0.666 0.000 1.015 305 I HN 0.180 nan 8.210 nan 0.000 0.410 306 P HA -0.171 nan 4.420 nan 0.000 0.217 306 P C 1.539 178.556 177.300 -0.471 0.000 1.148 306 P CA 1.479 64.179 63.100 -0.666 0.000 0.828 306 P CB -0.176 31.060 31.700 -0.773 0.000 0.783 307 F N -1.998 117.904 119.950 -0.080 0.000 2.797 307 F HA 0.165 4.692 4.527 0.000 0.000 0.302 307 F C 1.413 177.195 175.800 -0.030 0.000 1.130 307 F CA 0.465 58.449 58.000 -0.027 0.000 1.387 307 F CB -0.666 38.334 39.000 0.000 0.000 1.107 307 F HN -0.147 nan 8.300 nan 0.000 0.577 308 L N -0.617 120.622 121.223 0.027 0.000 3.141 308 L HA 0.219 4.559 4.340 0.000 0.000 0.267 308 L C -0.423 176.425 176.870 -0.037 0.000 1.281 308 L CA -0.193 54.649 54.840 0.003 0.000 1.037 308 L CB -0.267 41.774 42.059 -0.030 0.000 1.407 308 L HN 0.037 nan 8.230 nan 0.000 0.566 309 H N 0.633 119.643 119.070 -0.099 0.000 2.597 309 H HA 0.269 4.825 4.556 0.000 0.000 0.303 309 H C 0.657 175.965 175.328 -0.034 0.000 1.057 309 H CA -0.297 55.704 56.048 -0.078 0.000 1.261 309 H CB 0.892 30.648 29.762 -0.009 0.000 1.397 309 H HN -0.110 nan 8.280 nan 0.000 0.461 310 K N 2.696 122.937 120.400 -0.265 0.000 2.370 310 K HA 0.059 4.379 4.320 0.000 0.000 0.194 310 K C 0.684 177.157 176.600 -0.212 0.000 1.070 310 K CA 0.007 56.207 56.287 -0.144 0.000 0.998 310 K CB 0.462 32.913 32.500 -0.082 0.000 0.911 310 K HN 0.487 nan 8.250 nan 0.000 0.533 311 S N 1.626 117.049 115.700 -0.461 0.000 2.563 311 S HA -0.007 4.463 4.470 0.000 0.000 0.284 311 S C 1.021 175.553 174.600 -0.113 0.000 1.331 311 S CA 0.103 58.125 58.200 -0.297 0.000 1.047 311 S CB 0.538 63.522 63.200 -0.360 0.000 0.859 311 S HN 0.047 nan 8.310 nan 0.000 0.514 312 K N 2.264 122.624 120.400 -0.066 0.000 2.487 312 K HA 0.119 4.439 4.320 0.000 0.000 0.192 312 K C 0.232 176.807 176.600 -0.040 0.000 1.027 312 K CA 0.463 56.697 56.287 -0.088 0.000 1.054 312 K CB 0.113 32.464 32.500 -0.249 0.000 0.824 312 K HN 0.660 nan 8.250 nan 0.000 0.510 313 Q N -0.348 119.461 119.800 0.014 0.000 2.387 313 Q HA 0.299 4.639 4.340 0.000 0.000 0.273 313 Q C 0.570 176.611 176.000 0.068 0.000 1.089 313 Q CA -0.480 55.345 55.803 0.035 0.000 0.824 313 Q CB 2.466 31.239 28.738 0.058 0.000 1.367 313 Q HN -0.065 nan 8.270 nan 0.000 0.443 314 R N 0.342 120.840 120.500 -0.004 0.000 2.052 314 R HA -0.017 4.323 4.340 0.000 0.000 0.226 314 R C 0.873 177.092 176.300 -0.135 0.000 1.145 314 R CA 1.751 57.800 56.100 -0.085 0.000 0.952 314 R CB -0.040 30.151 30.300 -0.182 0.000 0.847 314 R HN 0.820 nan 8.270 nan 0.000 0.431 315 T N -1.884 112.559 114.554 -0.184 0.000 2.793 315 T HA 0.212 4.562 4.350 0.000 0.000 0.299 315 T C 0.963 175.389 174.700 -0.457 0.000 1.038 315 T CA -0.502 61.398 62.100 -0.333 0.000 0.948 315 T CB 0.733 69.441 68.868 -0.266 0.000 1.231 315 T HN 0.147 nan 8.240 nan 0.000 0.538 316 M N -0.072 119.053 119.600 -0.792 0.000 2.412 316 M HA 0.158 4.638 4.480 0.000 0.000 0.315 316 M C 1.565 177.487 176.300 -0.629 0.000 1.092 316 M CA -0.222 54.612 55.300 -0.776 0.000 0.974 316 M CB 0.195 32.060 32.600 -1.226 0.000 1.437 316 M HN 0.698 nan 8.290 nan 0.000 0.524 317 T N 0.378 114.572 114.554 -0.599 0.000 2.788 317 T HA -0.059 4.291 4.350 0.000 0.000 0.268 317 T C 0.803 175.284 174.700 -0.366 0.000 1.044 317 T CA 1.448 63.237 62.100 -0.519 0.000 1.139 317 T CB -0.153 68.223 68.868 -0.820 0.000 0.867 317 T HN 0.400 nan 8.240 nan 0.000 0.454 318 F N 0.717 120.632 119.950 -0.059 0.000 2.772 318 F HA 0.399 4.926 4.527 0.000 0.000 0.302 318 F C 0.767 176.546 175.800 -0.035 0.000 1.136 318 F CA -0.721 57.265 58.000 -0.022 0.000 1.322 318 F CB 0.411 39.409 39.000 -0.004 0.000 0.967 318 F HN -0.318 nan 8.300 nan 0.000 0.513 319 R N 1.733 122.263 120.500 0.050 0.000 2.547 319 R HA 0.175 4.515 4.340 0.000 0.000 0.280 319 R C -2.076 174.233 176.300 0.015 0.000 1.630 319 R CA -1.338 54.770 56.100 0.013 0.000 1.470 319 R CB 0.814 31.076 30.300 -0.065 0.000 1.178 319 R HN -0.046 nan 8.270 nan 0.000 0.591 320 P HA -0.195 nan 4.420 nan 0.000 0.218 320 P C 1.206 178.561 177.300 0.091 0.000 1.148 320 P CA 1.091 64.245 63.100 0.090 0.000 0.822 320 P CB 0.468 32.224 31.700 0.092 0.000 0.784 321 L N -0.141 121.123 121.223 0.068 0.000 1.976 321 L HA -0.145 4.195 4.340 0.000 0.000 0.209 321 L C 2.771 179.696 176.870 0.092 0.000 1.071 321 L CA 1.922 56.803 54.840 0.068 0.000 0.746 321 L CB -1.336 40.752 42.059 0.048 0.000 0.890 321 L HN 0.005 nan 8.230 nan 0.000 0.432 322 S N -0.714 115.037 115.700 0.085 0.000 2.402 322 S HA -0.257 4.213 4.470 0.000 0.000 0.233 322 S C 1.870 176.584 174.600 0.191 0.000 1.030 322 S CA 1.298 59.591 58.200 0.156 0.000 1.003 322 S CB -0.234 62.984 63.200 0.030 0.000 0.813 322 S HN 0.422 nan 8.310 nan 0.000 0.477 323 Q N 0.311 120.185 119.800 0.122 0.000 2.020 323 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 323 Q C 2.667 178.896 176.000 0.381 0.000 0.982 323 Q CA 1.887 57.830 55.803 0.234 0.000 0.838 323 Q CB -0.704 28.193 28.738 0.265 0.000 0.899 323 Q HN 0.800 nan 8.270 nan 0.000 0.423 324 T N 0.070 114.803 114.554 0.298 0.000 2.746 324 T HA -0.156 4.194 4.350 0.000 0.000 0.267 324 T C 1.837 176.664 174.700 0.212 0.000 1.039 324 T CA 0.916 63.189 62.100 0.289 0.000 1.142 324 T CB -0.388 68.580 68.868 0.167 0.000 0.866 324 T HN 0.065 nan 8.240 nan 0.000 0.444 325 L N 0.478 121.776 121.223 0.125 0.000 2.079 325 L HA 0.093 4.433 4.340 0.000 0.000 0.210 325 L C 2.149 179.012 176.870 -0.011 0.000 1.081 325 L CA 1.338 56.141 54.840 -0.062 0.000 0.752 325 L CB -1.261 40.672 42.059 -0.209 0.000 0.896 325 L HN 0.361 nan 8.230 nan 0.000 0.433 326 F N -1.248 118.777 119.950 0.124 0.000 2.075 326 F HA -0.234 4.293 4.527 0.000 0.000 0.297 326 F C 1.951 177.693 175.800 -0.096 0.000 1.113 326 F CA 1.675 59.741 58.000 0.110 0.000 1.218 326 F CB -0.717 38.232 39.000 -0.086 0.000 0.984 326 F HN 0.090 nan 8.300 nan 0.000 0.472 327 W N -0.165 121.209 121.300 0.124 0.000 2.465 327 W HA -0.098 4.562 4.660 0.000 0.000 0.268 327 W C 2.062 178.522 176.519 -0.099 0.000 1.242 327 W CA 0.209 57.529 57.345 -0.041 0.000 1.248 327 W CB -0.405 29.108 29.460 0.088 0.000 1.118 327 W HN 0.116 nan 8.180 nan 0.000 0.587 328 L N -0.015 121.279 121.223 0.119 0.000 1.988 328 L HA -0.183 4.157 4.340 0.000 0.000 0.207 328 L C 2.432 179.275 176.870 -0.044 0.000 1.071 328 L CA 1.569 56.428 54.840 0.031 0.000 0.744 328 L CB -1.424 40.620 42.059 -0.025 0.000 0.893 328 L HN 0.005 nan 8.230 nan 0.000 0.433 329 L N -1.040 120.098 121.223 -0.142 0.000 1.997 329 L HA -0.242 4.098 4.340 0.000 0.000 0.216 329 L C 2.419 179.191 176.870 -0.164 0.000 1.074 329 L CA 2.079 56.816 54.840 -0.171 0.000 0.763 329 L CB -0.986 40.940 42.059 -0.223 0.000 0.890 329 L HN 0.126 nan 8.230 nan 0.000 0.434 330 V N 0.251 119.992 119.914 -0.289 0.000 2.219 330 V HA -0.391 3.729 4.120 0.000 0.000 0.248 330 V C 2.835 178.895 176.094 -0.056 0.000 1.053 330 V CA 2.224 64.394 62.300 -0.217 0.000 1.009 330 V CB -1.514 30.203 31.823 -0.176 0.000 0.636 330 V HN 0.698 nan 8.190 nan 0.000 0.445 331 A N 0.171 122.999 122.820 0.014 0.000 1.917 331 A HA -0.345 3.975 4.320 0.000 0.000 0.219 331 A C 2.143 179.742 177.584 0.025 0.000 1.182 331 A CA 2.365 54.419 52.037 0.028 0.000 0.633 331 A CB -0.931 18.093 19.000 0.041 0.000 0.819 331 A HN 0.630 nan 8.150 nan 0.000 0.448 332 N N 0.355 119.067 118.700 0.021 0.000 2.069 332 N HA -0.145 4.595 4.740 0.000 0.000 0.191 332 N C 1.662 177.210 175.510 0.064 0.000 1.031 332 N CA 1.943 55.026 53.050 0.054 0.000 0.852 332 N CB -0.456 38.066 38.487 0.058 0.000 1.018 332 N HN 0.530 nan 8.380 nan 0.000 0.423 333 L N 0.461 121.697 121.223 0.022 0.000 2.083 333 L HA -0.129 4.211 4.340 0.000 0.000 0.209 333 L C 2.599 179.473 176.870 0.006 0.000 1.083 333 L CA 0.613 55.439 54.840 -0.023 0.000 0.752 333 L CB -0.413 41.560 42.059 -0.143 0.000 0.899 333 L HN 0.207 nan 8.230 nan 0.000 0.433 334 L N -0.298 120.930 121.223 0.009 0.000 2.012 334 L HA -0.283 4.057 4.340 0.000 0.000 0.210 334 L C 2.505 179.446 176.870 0.118 0.000 1.073 334 L CA 1.576 56.438 54.840 0.038 0.000 0.748 334 L CB -0.199 41.868 42.059 0.013 0.000 0.891 334 L HN 0.208 nan 8.230 nan 0.000 0.431 335 I N -0.695 119.959 120.570 0.139 0.000 2.179 335 I HA -0.363 3.807 4.170 0.000 0.000 0.242 335 I C 2.440 178.722 176.117 0.276 0.000 1.088 335 I CA 1.270 62.737 61.300 0.278 0.000 1.357 335 I CB -0.222 37.924 38.000 0.244 0.000 1.051 335 I HN 0.257 nan 8.210 nan 0.000 0.409 336 L N 0.069 121.387 121.223 0.159 0.000 2.013 336 L HA -0.277 4.063 4.340 0.000 0.000 0.212 336 L C 2.663 179.601 176.870 0.113 0.000 1.073 336 L CA 1.791 56.694 54.840 0.105 0.000 0.753 336 L CB -0.806 41.301 42.059 0.080 0.000 0.890 336 L HN 0.301 nan 8.230 nan 0.000 0.432 337 T N -1.276 113.375 114.554 0.162 0.000 2.635 337 T HA -0.283 4.067 4.350 0.000 0.000 0.267 337 T C 1.249 176.046 174.700 0.161 0.000 1.040 337 T CA 1.932 64.139 62.100 0.179 0.000 1.156 337 T CB -0.446 68.529 68.868 0.179 0.000 0.863 337 T HN 0.548 nan 8.240 nan 0.000 0.430 338 W N 2.229 123.522 121.300 -0.012 0.000 2.315 338 W HA -0.172 4.488 4.660 0.000 0.000 0.323 338 W C 1.754 178.198 176.519 -0.126 0.000 1.233 338 W CA 0.784 58.091 57.345 -0.063 0.000 1.267 338 W CB -0.825 28.602 29.460 -0.055 0.000 1.160 338 W HN 0.077 nan 8.180 nan 0.000 0.474 339 I N 1.535 121.847 120.570 -0.431 0.000 2.145 339 I HA -0.274 3.896 4.170 0.000 0.000 0.244 339 I C 2.583 178.431 176.117 -0.448 0.000 1.075 339 I CA 2.062 62.944 61.300 -0.695 0.000 1.332 339 I CB -2.146 35.648 38.000 -0.344 0.000 1.033 339 I HN 0.290 nan 8.210 nan 0.000 0.410 340 G N 0.472 109.163 108.800 -0.181 0.000 2.475 340 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 340 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 340 G C 1.762 176.634 174.900 -0.046 0.000 1.125 340 G CA 1.356 46.445 45.100 -0.018 0.000 0.755 340 G HN 0.558 nan 8.290 nan 0.000 0.565 341 S N -0.846 114.761 115.700 -0.154 0.000 2.461 341 S HA 0.109 4.579 4.470 0.000 0.000 0.228 341 S C 1.172 175.603 174.600 -0.280 0.000 1.005 341 S CA 0.346 58.456 58.200 -0.151 0.000 0.942 341 S CB 0.007 63.163 63.200 -0.074 0.000 0.776 341 S HN 0.288 nan 8.310 nan 0.000 0.514 342 Q N 2.221 121.703 119.800 -0.531 0.000 2.221 342 Q HA 0.508 4.848 4.340 0.000 0.000 0.242 342 Q C -2.385 173.356 176.000 -0.432 0.000 0.940 342 Q CA -2.417 52.967 55.803 -0.699 0.000 0.896 342 Q CB 0.300 28.019 28.738 -1.699 0.000 1.226 342 Q HN 0.283 nan 8.270 nan 0.000 0.463 343 P HA 0.028 nan 4.420 nan 0.000 0.272 343 P C -0.357 176.968 177.300 0.042 0.000 1.254 343 P CA -0.191 62.865 63.100 -0.072 0.000 0.795 343 P CB 0.489 32.178 31.700 -0.020 0.000 1.022 344 V N 0.798 120.753 119.914 0.068 0.000 2.221 344 V HA 0.246 4.366 4.120 0.000 0.000 0.258 344 V C 0.501 176.647 176.094 0.087 0.000 1.179 344 V CA 0.434 62.771 62.300 0.062 0.000 1.022 344 V CB -1.331 30.511 31.823 0.032 0.000 1.228 344 V HN 0.517 nan 8.190 nan 0.000 0.487 345 E N 0.477 120.755 120.200 0.129 0.000 2.445 345 E HA 0.399 4.749 4.350 0.000 0.000 0.279 345 E C -1.196 175.418 176.600 0.024 0.000 1.018 345 E CA -1.144 55.304 56.400 0.080 0.000 0.816 345 E CB 1.935 31.672 29.700 0.062 0.000 1.356 345 E HN 0.622 nan 8.360 nan 0.000 0.462 346 H N 2.265 121.277 119.070 -0.097 0.000 2.707 346 H HA 0.118 4.674 4.556 0.000 0.000 0.359 346 H C -1.557 173.562 175.328 -0.349 0.000 1.113 346 H CA -1.115 54.841 56.048 -0.154 0.000 1.422 346 H CB 0.943 30.645 29.762 -0.101 0.000 1.443 346 H HN 0.224 nan 8.280 nan 0.000 0.591 347 P HA -0.016 nan 4.420 nan 0.000 0.255 347 P C 0.840 177.879 177.300 -0.435 0.000 1.248 347 P CA 0.504 62.929 63.100 -1.125 0.000 0.807 347 P CB 0.174 31.330 31.700 -0.905 0.000 1.150 348 F N 0.606 120.413 119.950 -0.239 0.000 2.075 348 F HA -0.157 4.370 4.527 0.000 0.000 0.297 348 F C 2.571 178.274 175.800 -0.163 0.000 1.113 348 F CA 0.586 58.434 58.000 -0.252 0.000 1.218 348 F CB -0.956 37.865 39.000 -0.298 0.000 0.984 348 F HN -0.258 nan 8.300 nan 0.000 0.472 349 I N 0.162 120.791 120.570 0.098 0.000 2.113 349 I HA -0.365 3.805 4.170 0.000 0.000 0.242 349 I C 2.452 178.597 176.117 0.047 0.000 1.057 349 I CA 1.578 62.911 61.300 0.055 0.000 1.314 349 I CB -0.520 37.517 38.000 0.062 0.000 1.022 349 I HN 0.176 nan 8.210 nan 0.000 0.408 350 I N 0.994 121.606 120.570 0.071 0.000 2.179 350 I HA -0.256 3.914 4.170 0.000 0.000 0.242 350 I C 2.313 178.467 176.117 0.061 0.000 1.088 350 I CA 1.627 62.971 61.300 0.072 0.000 1.357 350 I CB -0.271 37.797 38.000 0.113 0.000 1.051 350 I HN 0.092 nan 8.210 nan 0.000 0.409 351 I N 0.636 121.243 120.570 0.062 0.000 2.194 351 I HA -0.296 3.874 4.170 0.000 0.000 0.246 351 I C 2.551 178.711 176.117 0.071 0.000 1.093 351 I CA 1.514 62.869 61.300 0.091 0.000 1.355 351 I CB -1.509 36.578 38.000 0.144 0.000 1.046 351 I HN 0.428 nan 8.210 nan 0.000 0.413 352 G N 0.414 109.232 108.800 0.029 0.000 2.639 352 G HA2 -0.317 3.643 3.960 0.000 0.000 0.216 352 G HA3 -0.317 3.643 3.960 0.000 0.000 0.216 352 G C 1.449 176.368 174.900 0.031 0.000 1.267 352 G CA 0.895 45.996 45.100 0.002 0.000 0.801 352 G HN 0.423 nan 8.290 nan 0.000 0.592 353 Q N -0.685 119.132 119.800 0.028 0.000 2.197 353 Q HA -0.185 4.155 4.340 0.000 0.000 0.211 353 Q C 2.756 178.795 176.000 0.065 0.000 0.993 353 Q CA 1.674 57.501 55.803 0.040 0.000 0.883 353 Q CB -0.265 28.491 28.738 0.030 0.000 0.916 353 Q HN 0.373 nan 8.270 nan 0.000 0.418 354 M N -0.141 119.501 119.600 0.069 0.000 2.067 354 M HA -0.130 4.350 4.480 0.000 0.000 0.260 354 M C 2.388 178.747 176.300 0.099 0.000 1.069 354 M CA 1.730 57.077 55.300 0.079 0.000 1.117 354 M CB -1.315 31.331 32.600 0.077 0.000 1.334 354 M HN 0.298 nan 8.290 nan 0.000 0.407 355 A N 0.075 122.958 122.820 0.105 0.000 1.908 355 A HA -0.142 4.178 4.320 0.000 0.000 0.218 355 A C 2.468 180.149 177.584 0.161 0.000 1.181 355 A CA 2.316 54.427 52.037 0.123 0.000 0.627 355 A CB -0.940 18.131 19.000 0.119 0.000 0.818 355 A HN 0.535 nan 8.150 nan 0.000 0.445 356 S N -0.474 115.317 115.700 0.153 0.000 2.370 356 S HA -0.168 4.302 4.470 0.000 0.000 0.226 356 S C 1.840 176.655 174.600 0.358 0.000 1.033 356 S CA 1.541 59.882 58.200 0.235 0.000 1.011 356 S CB -0.441 62.858 63.200 0.165 0.000 0.852 356 S HN 0.457 nan 8.310 nan 0.000 0.457 357 L N 2.331 123.692 121.223 0.229 0.000 2.056 357 L HA -0.064 4.276 4.340 0.000 0.000 0.207 357 L C 2.467 179.462 176.870 0.209 0.000 1.078 357 L CA 2.011 56.978 54.840 0.212 0.000 0.749 357 L CB -0.993 41.135 42.059 0.115 0.000 0.901 357 L HN 0.414 nan 8.230 nan 0.000 0.433 358 S N -1.748 114.046 115.700 0.156 0.000 2.399 358 S HA -0.287 4.183 4.470 0.000 0.000 0.231 358 S C 2.072 176.725 174.600 0.088 0.000 1.022 358 S CA 1.187 59.444 58.200 0.095 0.000 0.983 358 S CB -1.237 62.004 63.200 0.068 0.000 0.803 358 S HN 0.562 nan 8.310 nan 0.000 0.480 359 Y N 2.043 122.361 120.300 0.030 0.000 2.049 359 Y HA -0.122 4.428 4.550 0.000 0.000 0.277 359 Y C 1.841 177.657 175.900 -0.140 0.000 1.143 359 Y CA 1.600 59.649 58.100 -0.085 0.000 1.115 359 Y CB -0.844 37.536 38.460 -0.132 0.000 0.975 359 Y HN 0.246 nan 8.280 nan 0.000 0.487 360 F N -0.244 119.724 119.950 0.031 0.000 2.293 360 F HA -0.157 4.370 4.527 0.000 0.000 0.300 360 F C 2.380 178.135 175.800 -0.076 0.000 1.086 360 F CA 1.675 59.641 58.000 -0.056 0.000 1.375 360 F CB -0.895 38.155 39.000 0.083 0.000 1.045 360 F HN 0.013 nan 8.300 nan 0.000 0.516 361 T N 0.459 115.075 114.554 0.104 0.000 2.737 361 T HA -0.119 4.231 4.350 0.000 0.000 0.265 361 T C 2.175 176.835 174.700 -0.066 0.000 1.038 361 T CA 1.231 63.349 62.100 0.031 0.000 1.144 361 T CB -0.398 68.486 68.868 0.027 0.000 0.866 361 T HN 0.173 nan 8.240 nan 0.000 0.434 362 I N 0.739 121.215 120.570 -0.156 0.000 2.163 362 I HA -0.149 4.021 4.170 0.000 0.000 0.243 362 I C 2.276 178.246 176.117 -0.245 0.000 1.085 362 I CA 1.374 62.489 61.300 -0.309 0.000 1.347 362 I CB -0.338 37.421 38.000 -0.401 0.000 1.044 362 I HN 0.197 nan 8.210 nan 0.000 0.408 363 L N -0.198 120.924 121.223 -0.169 0.000 2.095 363 L HA -0.150 4.190 4.340 0.000 0.000 0.204 363 L C 2.405 179.293 176.870 0.030 0.000 1.080 363 L CA 1.082 55.915 54.840 -0.010 0.000 0.759 363 L CB -0.325 41.601 42.059 -0.222 0.000 0.914 363 L HN 0.241 nan 8.230 nan 0.000 0.439 364 L N -1.057 120.175 121.223 0.015 0.000 2.162 364 L HA -0.054 4.286 4.340 0.000 0.000 0.205 364 L C 2.064 178.962 176.870 0.046 0.000 1.086 364 L CA 1.079 55.954 54.840 0.057 0.000 0.778 364 L CB 0.090 42.210 42.059 0.101 0.000 0.928 364 L HN 0.212 nan 8.230 nan 0.000 0.446 365 I N -1.838 118.747 120.570 0.024 0.000 3.570 365 I HA -0.075 4.095 4.170 0.000 0.000 0.270 365 I C 2.056 178.172 176.117 -0.001 0.000 1.162 365 I CA 0.090 61.399 61.300 0.015 0.000 1.413 365 I CB 0.133 38.139 38.000 0.010 0.000 1.437 365 I HN -0.019 nan 8.210 nan 0.000 0.457 366 L N 0.412 121.605 121.223 -0.050 0.000 1.955 366 L HA -0.234 4.106 4.340 0.000 0.000 0.213 366 L C 2.623 179.477 176.870 -0.027 0.000 1.072 366 L CA 2.004 56.791 54.840 -0.088 0.000 0.755 366 L CB -0.757 41.181 42.059 -0.201 0.000 0.888 366 L HN 0.180 nan 8.230 nan 0.000 0.432 367 F N 0.490 120.402 119.950 -0.064 0.000 2.063 367 F HA -0.249 4.278 4.527 0.000 0.000 0.298 367 F C 0.059 175.806 175.800 -0.089 0.000 1.105 367 F CA 1.722 59.673 58.000 -0.082 0.000 1.215 367 F CB -1.479 37.459 39.000 -0.104 0.000 0.972 367 F HN 0.208 nan 8.300 nan 0.000 0.483 368 P HA -0.092 nan 4.420 nan 0.000 0.219 368 P C 1.391 178.704 177.300 0.021 0.000 1.150 368 P CA 1.672 64.793 63.100 0.036 0.000 0.814 368 P CB -0.231 31.486 31.700 0.029 0.000 0.787 369 T N 0.887 115.459 114.554 0.029 0.000 2.668 369 T HA -0.050 4.300 4.350 0.000 0.000 0.262 369 T C 1.883 176.592 174.700 0.015 0.000 1.045 369 T CA 0.940 63.049 62.100 0.015 0.000 1.152 369 T CB -0.587 68.286 68.868 0.008 0.000 0.864 369 T HN -0.062 nan 8.240 nan 0.000 0.419 370 I N 1.675 122.259 120.570 0.024 0.000 2.423 370 I HA -0.110 4.060 4.170 0.000 0.000 0.254 370 I C 2.702 178.833 176.117 0.022 0.000 1.151 370 I CA 1.127 62.443 61.300 0.026 0.000 1.421 370 I CB -1.771 36.252 38.000 0.039 0.000 1.079 370 I HN 0.307 nan 8.210 nan 0.000 0.431 371 G N 0.272 109.080 108.800 0.013 0.000 2.414 371 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 371 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 371 G C 1.694 176.574 174.900 -0.033 0.000 1.188 371 G CA 1.239 46.315 45.100 -0.040 0.000 0.783 371 G HN 0.290 nan 8.290 nan 0.000 0.537 372 T N 1.043 115.586 114.554 -0.019 0.000 2.684 372 T HA -0.137 4.213 4.350 0.000 0.000 0.267 372 T C 2.288 176.995 174.700 0.011 0.000 1.036 372 T CA 1.278 63.376 62.100 -0.004 0.000 1.148 372 T CB -0.299 68.570 68.868 0.002 0.000 0.863 372 T HN 0.112 nan 8.240 nan 0.000 0.436 373 L N 1.289 122.518 121.223 0.011 0.000 2.013 373 L HA -0.116 4.224 4.340 0.000 0.000 0.212 373 L C 2.369 179.252 176.870 0.021 0.000 1.073 373 L CA 1.911 56.760 54.840 0.015 0.000 0.753 373 L CB -0.591 41.475 42.059 0.012 0.000 0.890 373 L HN 0.282 nan 8.230 nan 0.000 0.432 374 E N -0.792 119.420 120.200 0.020 0.000 2.171 374 E HA -0.244 4.106 4.350 0.000 0.000 0.197 374 E C 1.863 178.494 176.600 0.051 0.000 0.997 374 E CA 1.229 57.646 56.400 0.028 0.000 0.810 374 E CB -0.069 29.642 29.700 0.018 0.000 0.738 374 E HN 0.560 nan 8.360 nan 0.000 0.467 375 N N 0.606 119.341 118.700 0.058 0.000 2.142 375 N HA -0.124 4.616 4.740 0.000 0.000 0.186 375 N C 1.472 177.049 175.510 0.113 0.000 1.023 375 N CA 1.006 54.128 53.050 0.120 0.000 0.852 375 N CB -0.086 38.459 38.487 0.097 0.000 0.998 375 N HN 0.128 nan 8.380 nan 0.000 0.424 376 K N 0.503 120.940 120.400 0.062 0.000 2.057 376 K HA 0.017 4.337 4.320 0.000 0.000 0.207 376 K C 1.943 178.548 176.600 0.009 0.000 1.049 376 K CA 1.006 57.315 56.287 0.037 0.000 0.931 376 K CB -0.152 32.363 32.500 0.024 0.000 0.714 376 K HN 0.178 nan 8.250 nan 0.000 0.440 377 M N 0.516 120.123 119.600 0.011 0.000 2.539 377 M HA -0.114 4.366 4.480 0.000 0.000 0.261 377 M C 1.615 177.896 176.300 -0.033 0.000 1.069 377 M CA 1.120 56.416 55.300 -0.007 0.000 1.081 377 M CB 0.004 32.607 32.600 0.004 0.000 1.412 377 M HN 0.125 nan 8.290 nan 0.000 0.482 378 L N -0.611 120.589 121.223 -0.037 0.000 2.585 378 L HA 0.099 4.439 4.340 0.000 0.000 0.226 378 L C 0.305 176.991 176.870 -0.307 0.000 1.113 378 L CA -0.101 54.661 54.840 -0.131 0.000 0.876 378 L CB 0.087 42.124 42.059 -0.036 0.000 1.072 378 L HN 0.382 nan 8.230 nan 0.000 0.468 379 N N -0.616 117.972 118.700 -0.186 0.000 2.862 379 N HA -0.232 4.508 4.740 0.000 0.000 0.246 379 N C -0.910 174.461 175.510 -0.231 0.000 1.101 379 N CA 0.574 53.513 53.050 -0.186 0.000 0.679 379 N CB -1.445 36.917 38.487 -0.208 0.000 0.986 379 N HN 0.339 nan 8.380 nan 0.000 0.557 380 Y N 0.000 120.298 120.300 -0.003 0.000 2.660 380 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 380 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 380 Y CB 0.000 38.460 38.460 -0.001 0.000 1.050 380 Y HN 0.000 nan 8.280 nan 0.000 0.758