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 1bcc_1_C DATA FIRST_RESID 2 DATA SEQUENCE APNIRKSHPL LKMINNSLID LPAPSNISAW WNFGSLLAVC LMTQILTGLL DATA SEQUENCE LAMHYTADTS LAFSSVAHTC RNVQYGWLIR NLHANGASFF FICIFLHIGR DATA SEQUENCE GLYYGSYLYK ETWNTGVILL LTLMATAFVG YVLPWGQMSF WGATVITNLF DATA SEQUENCE SAIPYIGHTL VEWAWGGFSV DNPTLTRFFA LHFLLPFAIA GITIIHLTFL DATA SEQUENCE HESGSNNPLG ISSDSDKIPF HPYYSFKDIL GLTLMLTPFL TLALFSPNLL DATA SEQUENCE GDPENFTPAN PLVTPPHIKP EWYFLFAYAI LRSIPNKLGG VLALAASVLI DATA SEQUENCE LFLIPFLHKS KQRTMTFRPL SQTLFWLLVA NLLILTWIGS QPVEHPFIII DATA SEQUENCE GQMASLSYFT ILLILFPTIG TLENKMLNY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.009 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.008 19.000 0.013 0.000 0.831 3 P HA -0.152 nan 4.420 nan 0.000 0.210 3 P C 1.211 178.518 177.300 0.012 0.000 1.191 3 P CA 1.565 64.670 63.100 0.009 0.000 0.917 3 P CB -0.060 31.645 31.700 0.009 0.000 0.778 4 N N -0.035 118.674 118.700 0.015 0.000 2.091 4 N HA -0.183 4.557 4.740 -0.000 0.000 0.193 4 N C 1.008 176.531 175.510 0.022 0.000 1.021 4 N CA 1.526 54.587 53.050 0.018 0.000 0.862 4 N CB -0.312 38.188 38.487 0.020 0.000 1.018 4 N HN 0.091 nan 8.380 nan 0.000 0.429 5 I N -2.881 117.704 120.570 0.025 0.000 5.852 5 I HA -0.387 3.783 4.170 -0.000 0.000 0.156 5 I C 1.214 177.364 176.117 0.055 0.000 1.816 5 I CA 0.872 62.191 61.300 0.032 0.000 2.055 5 I CB -1.567 36.443 38.000 0.016 0.000 3.396 5 I HN 0.455 nan 8.210 nan 0.000 0.179 6 R N 0.063 120.592 120.500 0.048 0.000 2.517 6 R HA 0.496 4.836 4.340 -0.000 0.000 0.265 6 R C 1.652 177.972 176.300 0.034 0.000 0.921 6 R CA 0.875 57.003 56.100 0.046 0.000 1.054 6 R CB -0.127 30.189 30.300 0.027 0.000 1.340 6 R HN 0.410 nan 8.270 nan 0.000 0.551 7 K N 0.639 121.059 120.400 0.034 0.000 2.402 7 K HA 0.262 4.581 4.320 -0.000 0.000 0.204 7 K C 1.671 178.289 176.600 0.031 0.000 1.056 7 K CA 1.058 57.358 56.287 0.023 0.000 1.069 7 K CB 0.150 32.661 32.500 0.018 0.000 0.888 7 K HN 0.567 nan 8.250 nan 0.000 0.546 8 S N -1.724 114.007 115.700 0.052 0.000 2.599 8 S HA 0.102 4.571 4.470 -0.000 0.000 0.236 8 S C 0.828 175.490 174.600 0.103 0.000 1.077 8 S CA -0.101 58.134 58.200 0.057 0.000 0.906 8 S CB -0.703 62.523 63.200 0.043 0.000 0.804 8 S HN 0.685 nan 8.310 nan 0.000 0.497 9 H N 5.265 124.332 119.070 -0.004 0.000 3.046 9 H HA 0.132 4.687 4.556 -0.000 0.000 0.303 9 H C -1.306 174.018 175.328 -0.006 0.000 1.002 9 H CA -1.418 54.627 56.048 -0.005 0.000 1.460 9 H CB 0.955 30.714 29.762 -0.006 0.000 1.493 9 H HN 0.121 nan 8.280 nan 0.000 0.559 10 P HA -0.248 nan 4.420 nan 0.000 0.218 10 P C 1.160 178.370 177.300 -0.150 0.000 1.150 10 P CA 1.264 64.383 63.100 0.032 0.000 0.841 10 P CB 0.418 32.176 31.700 0.095 0.000 0.784 11 L N -1.810 119.121 121.223 -0.487 0.000 2.269 11 L HA 0.060 4.400 4.340 -0.000 0.000 0.200 11 L C 2.882 179.510 176.870 -0.402 0.000 1.069 11 L CA 0.454 55.028 54.840 -0.443 0.000 0.804 11 L CB -0.796 41.009 42.059 -0.423 0.000 0.987 11 L HN -0.134 nan 8.230 nan 0.000 0.468 12 L N 0.444 121.321 121.223 -0.577 0.000 2.042 12 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 12 L C 2.603 179.395 176.870 -0.131 0.000 1.076 12 L CA 1.467 56.168 54.840 -0.232 0.000 0.749 12 L CB -0.551 41.454 42.059 -0.089 0.000 0.893 12 L HN 0.287 nan 8.230 nan 0.000 0.432 13 K N 0.056 120.387 120.400 -0.116 0.000 2.160 13 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 13 K C 2.146 178.709 176.600 -0.061 0.000 1.047 13 K CA 1.434 57.687 56.287 -0.057 0.000 0.930 13 K CB -0.009 32.472 32.500 -0.031 0.000 0.720 13 K HN 0.257 nan 8.250 nan 0.000 0.450 14 M N -0.007 119.542 119.600 -0.086 0.000 2.156 14 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 14 M C 2.003 178.269 176.300 -0.057 0.000 1.067 14 M CA 1.382 56.644 55.300 -0.064 0.000 1.131 14 M CB -0.104 32.453 32.600 -0.072 0.000 1.368 14 M HN 0.164 nan 8.290 nan 0.000 0.416 15 I N -0.215 120.312 120.570 -0.072 0.000 2.233 15 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 15 I C 2.172 178.256 176.117 -0.055 0.000 1.093 15 I CA 0.879 62.141 61.300 -0.063 0.000 1.380 15 I CB -0.708 37.252 38.000 -0.066 0.000 1.067 15 I HN 0.366 nan 8.210 nan 0.000 0.413 16 N N 1.403 120.076 118.700 -0.045 0.000 2.635 16 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 16 N C 0.895 176.390 175.510 -0.025 0.000 1.155 16 N CA 0.883 53.919 53.050 -0.023 0.000 0.927 16 N CB -0.110 38.371 38.487 -0.012 0.000 0.976 16 N HN 0.370 nan 8.380 nan 0.000 0.448 17 N N -0.990 117.683 118.700 -0.046 0.000 2.187 17 N HA 0.152 4.892 4.740 -0.000 0.000 0.212 17 N C -0.031 175.409 175.510 -0.116 0.000 1.152 17 N CA 0.063 53.075 53.050 -0.063 0.000 0.872 17 N CB 0.845 39.303 38.487 -0.048 0.000 1.025 17 N HN 0.042 nan 8.380 nan 0.000 0.514 18 S N -0.611 115.021 115.700 -0.113 0.000 2.728 18 S HA 0.370 4.840 4.470 -0.000 0.000 0.257 18 S C 0.950 175.366 174.600 -0.307 0.000 1.060 18 S CA -0.210 57.902 58.200 -0.146 0.000 1.126 18 S CB 1.232 64.449 63.200 0.029 0.000 1.099 18 S HN 0.106 nan 8.310 nan 0.000 0.617 19 L N 0.963 122.037 121.223 -0.248 0.000 3.520 19 L HA 0.554 4.894 4.340 -0.000 0.000 0.323 19 L C -0.856 176.080 176.870 0.110 0.000 1.246 19 L CA 0.261 54.912 54.840 -0.314 0.000 1.085 19 L CB 0.738 42.716 42.059 -0.135 0.000 1.477 19 L HN 0.126 nan 8.230 nan 0.000 0.624 20 I N -1.616 119.013 120.570 0.098 0.000 2.984 20 I HA 0.226 4.396 4.170 -0.000 0.000 0.303 20 I C -0.325 175.870 176.117 0.130 0.000 1.381 20 I CA -0.692 60.733 61.300 0.209 0.000 0.988 20 I CB 2.104 40.171 38.000 0.112 0.000 1.307 20 I HN -0.120 nan 8.210 nan 0.000 0.460 21 D N 1.044 121.535 120.400 0.151 0.000 2.979 21 D HA -0.228 4.412 4.640 -0.000 0.000 0.208 21 D C -0.054 176.287 176.300 0.068 0.000 1.122 21 D CA 1.155 55.212 54.000 0.095 0.000 0.992 21 D CB -0.719 40.112 40.800 0.052 0.000 1.117 21 D HN 0.260 nan 8.370 nan 0.000 0.397 22 L N 0.681 121.946 121.223 0.070 0.000 2.361 22 L HA 0.358 4.698 4.340 -0.000 0.000 0.278 22 L C -2.231 174.681 176.870 0.070 0.000 1.113 22 L CA -1.429 53.407 54.840 -0.008 0.000 0.849 22 L CB 0.479 42.462 42.059 -0.127 0.000 1.155 22 L HN -0.285 nan 8.230 nan 0.000 0.452 23 P HA 0.249 nan 4.420 nan 0.000 0.269 23 P C -1.263 176.058 177.300 0.034 0.000 1.252 23 P CA 0.080 63.204 63.100 0.041 0.000 0.780 23 P CB 0.706 32.410 31.700 0.007 0.000 0.829 24 A N 5.773 128.640 122.820 0.079 0.000 2.374 24 A HA 0.745 5.065 4.320 -0.000 0.000 0.317 24 A C -2.694 174.886 177.584 -0.007 0.000 1.094 24 A CA -2.263 49.775 52.037 0.001 0.000 0.765 24 A CB 0.789 19.772 19.000 -0.028 0.000 1.268 24 A HN 0.255 nan 8.150 nan 0.000 0.438 25 P HA 0.105 nan 4.420 nan 0.000 0.270 25 P C 0.864 178.146 177.300 -0.031 0.000 1.223 25 P CA 0.198 63.246 63.100 -0.087 0.000 0.785 25 P CB 0.823 32.421 31.700 -0.169 0.000 0.923 26 S N 0.583 116.255 115.700 -0.046 0.000 2.406 26 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 26 S C 1.211 175.772 174.600 -0.065 0.000 1.030 26 S CA 0.583 58.746 58.200 -0.061 0.000 0.958 26 S CB -0.938 62.185 63.200 -0.128 0.000 0.811 26 S HN 0.562 nan 8.310 nan 0.000 0.489 27 N N 2.222 120.860 118.700 -0.104 0.000 2.421 27 N HA 0.073 4.813 4.740 -0.000 0.000 0.201 27 N C 0.078 175.462 175.510 -0.210 0.000 1.198 27 N CA -0.130 52.844 53.050 -0.126 0.000 0.838 27 N CB -0.676 37.742 38.487 -0.114 0.000 1.011 27 N HN 0.474 nan 8.380 nan 0.000 0.463 28 I N 0.882 121.317 120.570 -0.226 0.000 2.752 28 I HA -0.106 4.064 4.170 -0.000 0.000 0.289 28 I C 1.147 177.125 176.117 -0.231 0.000 1.197 28 I CA 0.114 61.130 61.300 -0.473 0.000 1.432 28 I CB 0.329 38.057 38.000 -0.452 0.000 1.359 28 I HN 0.081 nan 8.210 nan 0.000 0.571 29 S N 4.140 119.656 115.700 -0.307 0.000 2.634 29 S HA 0.402 4.872 4.470 -0.000 0.000 0.261 29 S C 1.155 175.884 174.600 0.216 0.000 1.271 29 S CA 0.025 58.279 58.200 0.091 0.000 0.985 29 S CB 1.373 64.778 63.200 0.342 0.000 0.968 29 S HN 0.708 nan 8.310 nan 0.000 0.568 30 A N 0.773 123.654 122.820 0.102 0.000 2.167 30 A HA 0.078 4.398 4.320 -0.000 0.000 0.214 30 A C 1.412 178.837 177.584 -0.264 0.000 1.151 30 A CA 0.456 52.427 52.037 -0.109 0.000 0.735 30 A CB -0.718 18.135 19.000 -0.245 0.000 0.802 30 A HN 0.913 nan 8.150 nan 0.000 0.467 31 W N -1.207 120.190 121.300 0.162 0.000 2.519 31 W HA -0.039 4.621 4.660 -0.000 0.000 0.266 31 W C 1.804 178.291 176.519 -0.053 0.000 1.253 31 W CA 0.016 57.396 57.345 0.060 0.000 1.274 31 W CB -0.246 29.287 29.460 0.121 0.000 1.114 31 W HN 0.470 nan 8.180 nan 0.000 0.596 32 W N 0.444 121.752 121.300 0.013 0.000 2.825 32 W HA -0.080 4.580 4.660 -0.000 0.000 0.243 32 W C 0.681 177.186 176.519 -0.023 0.000 1.293 32 W CA 0.418 57.782 57.345 0.031 0.000 1.403 32 W CB -0.590 28.863 29.460 -0.012 0.000 1.134 32 W HN -0.049 nan 8.180 nan 0.000 0.666 33 N N 0.000 118.651 118.700 -0.082 0.000 2.571 33 N HA -0.085 4.655 4.740 -0.000 0.000 0.189 33 N C 0.961 176.357 175.510 -0.189 0.000 1.154 33 N CA 0.853 53.799 53.050 -0.172 0.000 0.907 33 N CB -0.580 37.712 38.487 -0.327 0.000 0.977 33 N HN -0.025 nan 8.380 nan 0.000 0.449 34 F N -0.511 119.518 119.950 0.133 0.000 2.569 34 F HA 0.286 4.813 4.527 -0.000 0.000 0.295 34 F C 2.354 178.100 175.800 -0.090 0.000 1.115 34 F CA 0.041 58.070 58.000 0.050 0.000 1.450 34 F CB -0.863 38.209 39.000 0.120 0.000 1.107 34 F HN 0.014 nan 8.300 nan 0.000 0.563 35 G N -0.161 108.717 108.800 0.129 0.000 2.421 35 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 35 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 35 G C 1.839 176.721 174.900 -0.029 0.000 1.171 35 G CA 1.199 46.251 45.100 -0.081 0.000 0.775 35 G HN 0.333 nan 8.290 nan 0.000 0.543 36 S N 0.996 116.741 115.700 0.074 0.000 2.414 36 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 36 S C 2.291 176.907 174.600 0.026 0.000 1.041 36 S CA 1.402 59.650 58.200 0.079 0.000 1.114 36 S CB -0.755 62.524 63.200 0.132 0.000 1.064 36 S HN 0.302 nan 8.310 nan 0.000 0.420 37 L N 1.252 122.515 121.223 0.066 0.000 2.010 37 L HA -0.234 4.105 4.340 -0.000 0.000 0.219 37 L C 2.504 179.332 176.870 -0.070 0.000 1.077 37 L CA 1.435 56.331 54.840 0.093 0.000 0.773 37 L CB -0.895 41.301 42.059 0.227 0.000 0.892 37 L HN 0.300 nan 8.230 nan 0.000 0.436 38 L N -0.666 120.441 121.223 -0.194 0.000 2.043 38 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 38 L C 2.875 179.478 176.870 -0.444 0.000 1.075 38 L CA 1.429 55.992 54.840 -0.461 0.000 0.752 38 L CB -0.739 41.040 42.059 -0.467 0.000 0.891 38 L HN 0.337 nan 8.230 nan 0.000 0.432 39 A N -0.468 122.214 122.820 -0.230 0.000 1.855 39 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 39 A C 2.351 179.848 177.584 -0.146 0.000 1.191 39 A CA 1.860 53.805 52.037 -0.153 0.000 0.613 39 A CB -1.022 17.935 19.000 -0.072 0.000 0.829 39 A HN 0.263 nan 8.150 nan 0.000 0.442 40 V N -0.867 118.981 119.914 -0.110 0.000 2.626 40 V HA -0.212 3.908 4.120 -0.000 0.000 0.252 40 V C 2.295 178.302 176.094 -0.145 0.000 1.067 40 V CA 2.331 64.576 62.300 -0.090 0.000 1.081 40 V CB -0.963 30.833 31.823 -0.045 0.000 0.686 40 V HN 0.688 nan 8.190 nan 0.000 0.468 41 C N -0.279 118.876 119.300 -0.241 0.000 2.429 41 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 41 C C 2.464 177.288 174.990 -0.277 0.000 1.262 41 C CA 1.476 60.285 59.018 -0.348 0.000 1.733 41 C CB -1.158 26.196 27.740 -0.643 0.000 2.010 41 C HN 0.724 nan 8.230 nan 0.000 0.483 42 L N 0.881 121.943 121.223 -0.268 0.000 2.027 42 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 42 L C 2.373 179.215 176.870 -0.045 0.000 1.074 42 L CA 2.169 57.007 54.840 -0.004 0.000 0.745 42 L CB -0.772 41.284 42.059 -0.005 0.000 0.898 42 L HN 0.225 nan 8.230 nan 0.000 0.433 43 M N -1.025 118.531 119.600 -0.074 0.000 2.082 43 M HA -0.204 4.276 4.480 -0.000 0.000 0.258 43 M C 2.199 178.472 176.300 -0.046 0.000 1.069 43 M CA 2.192 57.456 55.300 -0.061 0.000 1.102 43 M CB -1.897 30.674 32.600 -0.049 0.000 1.336 43 M HN 0.285 nan 8.290 nan 0.000 0.404 44 T N 0.625 115.155 114.554 -0.040 0.000 2.684 44 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 44 T C 1.983 176.710 174.700 0.044 0.000 1.036 44 T CA 1.172 63.268 62.100 -0.007 0.000 1.148 44 T CB -0.123 68.730 68.868 -0.024 0.000 0.863 44 T HN 0.313 nan 8.240 nan 0.000 0.436 45 Q N 0.659 120.492 119.800 0.055 0.000 1.993 45 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 45 Q C 2.528 178.580 176.000 0.087 0.000 0.984 45 Q CA 1.337 57.213 55.803 0.122 0.000 0.837 45 Q CB -0.828 27.952 28.738 0.070 0.000 0.902 45 Q HN 0.534 nan 8.270 nan 0.000 0.423 46 I N 0.743 121.272 120.570 -0.068 0.000 2.236 46 I HA -0.321 3.849 4.170 -0.000 0.000 0.249 46 I C 2.431 178.476 176.117 -0.119 0.000 1.102 46 I CA 0.948 62.126 61.300 -0.204 0.000 1.365 46 I CB -0.357 37.452 38.000 -0.319 0.000 1.051 46 I HN 0.173 nan 8.210 nan 0.000 0.420 47 L N 0.435 121.627 121.223 -0.052 0.000 1.925 47 L HA -0.231 4.109 4.340 -0.000 0.000 0.214 47 L C 2.936 179.785 176.870 -0.035 0.000 1.091 47 L CA 2.420 57.242 54.840 -0.029 0.000 0.768 47 L CB -0.760 41.291 42.059 -0.013 0.000 0.887 47 L HN 0.413 nan 8.230 nan 0.000 0.433 48 T N -2.272 112.284 114.554 0.003 0.000 2.718 48 T HA -0.240 4.110 4.350 -0.000 0.000 0.266 48 T C 1.737 176.321 174.700 -0.192 0.000 1.033 48 T CA 1.557 63.647 62.100 -0.016 0.000 1.151 48 T CB -1.527 67.412 68.868 0.119 0.000 0.853 48 T HN 0.579 nan 8.240 nan 0.000 0.466 49 G N 1.469 110.105 108.800 -0.274 0.000 2.453 49 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.215 49 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.215 49 G C 1.437 176.157 174.900 -0.299 0.000 1.201 49 G CA 0.867 45.636 45.100 -0.552 0.000 0.784 49 G HN 0.457 nan 8.290 nan 0.000 0.545 50 L N 0.232 121.322 121.223 -0.223 0.000 1.978 50 L HA -0.075 4.265 4.340 -0.000 0.000 0.218 50 L C 2.636 179.487 176.870 -0.032 0.000 1.075 50 L CA 1.665 56.418 54.840 -0.144 0.000 0.767 50 L CB -0.824 41.199 42.059 -0.061 0.000 0.890 50 L HN 0.216 nan 8.230 nan 0.000 0.434 51 L N -1.444 119.765 121.223 -0.023 0.000 2.187 51 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 51 L C 2.138 179.059 176.870 0.086 0.000 1.100 51 L CA 1.602 56.462 54.840 0.033 0.000 0.765 51 L CB -0.641 41.428 42.059 0.016 0.000 0.904 51 L HN 0.343 nan 8.230 nan 0.000 0.437 52 L N -1.140 120.087 121.223 0.007 0.000 2.249 52 L HA 0.216 4.556 4.340 -0.000 0.000 0.207 52 L C 2.416 179.356 176.870 0.117 0.000 1.090 52 L CA 1.418 56.281 54.840 0.038 0.000 0.802 52 L CB -0.663 41.311 42.059 -0.141 0.000 0.947 52 L HN 0.202 nan 8.230 nan 0.000 0.453 53 A N -0.784 122.095 122.820 0.098 0.000 2.015 53 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 53 A C 2.112 179.850 177.584 0.257 0.000 1.163 53 A CA 1.548 53.745 52.037 0.267 0.000 0.646 53 A CB -0.627 18.572 19.000 0.331 0.000 0.806 53 A HN 0.470 nan 8.150 nan 0.000 0.448 54 M N -1.160 118.521 119.600 0.134 0.000 2.700 54 M HA -0.074 4.406 4.480 -0.000 0.000 0.249 54 M C 0.690 176.833 176.300 -0.261 0.000 1.082 54 M CA 1.000 56.276 55.300 -0.041 0.000 1.077 54 M CB -0.219 32.305 32.600 -0.127 0.000 1.477 54 M HN 0.572 nan 8.290 nan 0.000 0.529 55 H N -3.360 115.779 119.070 0.115 0.000 3.398 55 H HA 0.170 4.726 4.556 -0.000 0.000 0.260 55 H C -0.658 174.734 175.328 0.106 0.000 1.189 55 H CA -0.382 55.719 56.048 0.089 0.000 1.145 55 H CB 0.619 30.424 29.762 0.072 0.000 1.599 55 H HN 0.190 nan 8.280 nan 0.000 0.615 56 Y N 1.470 121.798 120.300 0.047 0.000 2.335 56 Y HA 0.456 5.006 4.550 -0.000 0.000 0.323 56 Y C -0.276 175.524 175.900 -0.166 0.000 1.224 56 Y CA -0.354 57.709 58.100 -0.061 0.000 1.241 56 Y CB 1.175 39.586 38.460 -0.081 0.000 1.235 56 Y HN -0.110 nan 8.280 nan 0.000 0.492 57 T N 4.706 118.713 114.554 -0.911 0.000 2.848 57 T HA 0.604 4.954 4.350 -0.000 0.000 0.285 57 T C -0.875 173.067 174.700 -1.264 0.000 0.995 57 T CA -0.526 61.099 62.100 -0.791 0.000 0.970 57 T CB 1.099 69.694 68.868 -0.455 0.000 0.976 57 T HN 0.750 nan 8.240 nan 0.000 0.441 58 A N 3.153 125.436 122.820 -0.896 0.000 3.016 58 A HA 0.607 4.927 4.320 -0.000 0.000 0.303 58 A C -0.303 177.024 177.584 -0.429 0.000 1.507 58 A CA -0.339 51.303 52.037 -0.658 0.000 1.196 58 A CB -0.473 18.304 19.000 -0.371 0.000 1.169 58 A HN 0.795 nan 8.150 nan 0.000 0.544 59 D N 0.221 120.338 120.400 -0.472 0.000 2.966 59 D HA 0.322 4.962 4.640 -0.000 0.000 0.222 59 D C 1.197 177.212 176.300 -0.475 0.000 1.292 59 D CA -0.068 53.689 54.000 -0.403 0.000 0.907 59 D CB 1.341 41.959 40.800 -0.304 0.000 1.621 59 D HN 0.084 nan 8.370 nan 0.000 0.557 60 T N 0.924 115.113 114.554 -0.609 0.000 2.731 60 T HA -0.273 4.077 4.350 -0.000 0.000 0.263 60 T C 1.715 176.174 174.700 -0.401 0.000 1.033 60 T CA 2.274 63.924 62.100 -0.751 0.000 1.160 60 T CB -0.327 68.163 68.868 -0.630 0.000 0.849 60 T HN 0.541 nan 8.240 nan 0.000 0.469 61 S N -0.235 115.295 115.700 -0.282 0.000 2.558 61 S HA 0.190 4.660 4.470 -0.000 0.000 0.217 61 S C 1.453 175.963 174.600 -0.150 0.000 0.975 61 S CA 0.028 58.123 58.200 -0.174 0.000 0.912 61 S CB 0.092 63.207 63.200 -0.142 0.000 0.776 61 S HN 0.279 nan 8.310 nan 0.000 0.526 62 L N -0.020 121.079 121.223 -0.207 0.000 2.948 62 L HA 0.517 4.857 4.340 -0.000 0.000 0.259 62 L C 2.438 179.164 176.870 -0.240 0.000 1.136 62 L CA 0.780 55.500 54.840 -0.200 0.000 0.959 62 L CB -1.511 40.419 42.059 -0.215 0.000 1.370 62 L HN 0.324 nan 8.230 nan 0.000 0.552 63 A N 1.070 123.722 122.820 -0.280 0.000 1.849 63 A HA -0.324 3.996 4.320 -0.000 0.000 0.216 63 A C 2.112 179.679 177.584 -0.028 0.000 1.225 63 A CA 2.301 54.198 52.037 -0.233 0.000 0.653 63 A CB -1.287 17.631 19.000 -0.137 0.000 0.844 63 A HN 0.290 nan 8.150 nan 0.000 0.453 64 F N 1.742 121.683 119.950 -0.015 0.000 2.082 64 F HA -0.314 4.213 4.527 -0.000 0.000 0.298 64 F C 2.830 178.569 175.800 -0.102 0.000 1.091 64 F CA 2.766 60.760 58.000 -0.009 0.000 1.230 64 F CB -0.410 38.595 39.000 0.009 0.000 0.983 64 F HN 0.334 nan 8.300 nan 0.000 0.485 65 S N -0.736 114.850 115.700 -0.191 0.000 2.436 65 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 65 S C 2.181 176.421 174.600 -0.599 0.000 1.014 65 S CA 0.816 58.732 58.200 -0.473 0.000 0.950 65 S CB -1.076 61.848 63.200 -0.461 0.000 0.784 65 S HN 0.558 nan 8.310 nan 0.000 0.504 66 S N 1.600 117.101 115.700 -0.332 0.000 2.382 66 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 66 S C 1.795 176.364 174.600 -0.052 0.000 1.027 66 S CA 1.083 59.190 58.200 -0.155 0.000 0.991 66 S CB -1.027 62.067 63.200 -0.176 0.000 0.823 66 S HN 0.369 nan 8.310 nan 0.000 0.469 67 V N 2.434 122.294 119.914 -0.090 0.000 2.323 67 V HA -0.042 4.078 4.120 -0.000 0.000 0.244 67 V C 3.159 179.162 176.094 -0.152 0.000 1.041 67 V CA 1.562 63.821 62.300 -0.068 0.000 1.025 67 V CB -1.447 30.309 31.823 -0.113 0.000 0.656 67 V HN 0.661 nan 8.190 nan 0.000 0.451 68 A N -0.877 121.751 122.820 -0.319 0.000 1.883 68 A HA -0.282 4.037 4.320 -0.000 0.000 0.217 68 A C 2.003 179.566 177.584 -0.035 0.000 1.186 68 A CA 2.198 54.079 52.037 -0.260 0.000 0.624 68 A CB -0.968 17.805 19.000 -0.378 0.000 0.822 68 A HN 0.733 nan 8.150 nan 0.000 0.444 69 H N -0.971 118.046 119.070 -0.089 0.000 2.319 69 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 69 H C 2.334 177.633 175.328 -0.048 0.000 1.092 69 H CA 1.349 57.367 56.048 -0.050 0.000 1.302 69 H CB -0.142 29.601 29.762 -0.033 0.000 1.373 69 H HN 0.473 nan 8.280 nan 0.000 0.497 70 T N -0.054 114.551 114.554 0.085 0.000 2.778 70 T HA -0.207 4.143 4.350 -0.000 0.000 0.269 70 T C 2.214 176.904 174.700 -0.016 0.000 1.050 70 T CA 1.326 63.419 62.100 -0.013 0.000 1.137 70 T CB -0.437 68.434 68.868 0.005 0.000 0.860 70 T HN 0.510 nan 8.240 nan 0.000 0.468 71 C N 0.632 119.948 119.300 0.026 0.000 2.485 71 C HA 0.172 4.632 4.460 -0.000 0.000 0.278 71 C C 2.747 177.793 174.990 0.093 0.000 1.356 71 C CA -0.029 59.037 59.018 0.080 0.000 1.747 71 C CB -0.761 27.019 27.740 0.066 0.000 2.001 71 C HN 0.520 nan 8.230 nan 0.000 0.501 72 R N 0.623 121.155 120.500 0.054 0.000 2.189 72 R HA 0.086 4.426 4.340 -0.000 0.000 0.203 72 R C 1.478 177.784 176.300 0.009 0.000 1.012 72 R CA 0.872 56.993 56.100 0.035 0.000 1.015 72 R CB -0.118 30.206 30.300 0.040 0.000 0.938 72 R HN 0.667 nan 8.270 nan 0.000 0.472 73 N N -0.399 118.299 118.700 -0.004 0.000 2.571 73 N HA 0.064 4.804 4.740 -0.000 0.000 0.195 73 N C -0.287 175.190 175.510 -0.056 0.000 1.040 73 N CA -0.124 52.904 53.050 -0.038 0.000 0.890 73 N CB 0.745 39.195 38.487 -0.062 0.000 1.233 73 N HN -0.166 nan 8.380 nan 0.000 0.435 74 V N 3.435 123.290 119.914 -0.099 0.000 2.485 74 V HA -0.033 4.086 4.120 -0.000 0.000 0.287 74 V C 0.341 176.367 176.094 -0.112 0.000 1.022 74 V CA 0.273 62.463 62.300 -0.184 0.000 1.067 74 V CB 0.523 32.069 31.823 -0.461 0.000 0.967 74 V HN 0.264 nan 8.190 nan 0.000 0.479 75 Q N 4.061 123.812 119.800 -0.082 0.000 2.283 75 Q HA -0.023 4.317 4.340 -0.000 0.000 0.301 75 Q C 0.218 176.178 176.000 -0.066 0.000 1.063 75 Q CA 0.344 56.084 55.803 -0.104 0.000 0.952 75 Q CB -0.022 28.690 28.738 -0.044 0.000 1.166 75 Q HN 0.757 nan 8.270 nan 0.000 0.381 76 Y N 0.140 120.409 120.300 -0.052 0.000 4.656 76 Y HA -0.345 4.205 4.550 -0.000 0.000 0.221 76 Y C 1.508 177.158 175.900 -0.417 0.000 1.045 76 Y CA 0.818 58.727 58.100 -0.319 0.000 1.926 76 Y CB -1.966 36.333 38.460 -0.270 0.000 1.618 76 Y HN 0.931 nan 8.280 nan 0.000 0.615 77 G N 0.626 109.347 108.800 -0.131 0.000 2.459 77 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 77 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 77 G C 1.428 176.277 174.900 -0.085 0.000 1.183 77 G CA 1.223 46.255 45.100 -0.114 0.000 0.776 77 G HN 0.752 nan 8.290 nan 0.000 0.552 78 W N 0.846 122.137 121.300 -0.016 0.000 2.304 78 W HA -0.172 4.487 4.660 -0.000 0.000 0.315 78 W C 1.863 178.401 176.519 0.033 0.000 1.233 78 W CA 1.091 58.438 57.345 0.004 0.000 1.261 78 W CB -1.487 27.970 29.460 -0.005 0.000 1.150 78 W HN 0.209 nan 8.180 nan 0.000 0.494 79 L N 1.706 122.318 121.223 -1.018 0.000 2.012 79 L HA -0.152 4.187 4.340 -0.000 0.000 0.210 79 L C 2.652 179.320 176.870 -0.335 0.000 1.073 79 L CA 1.923 56.216 54.840 -0.911 0.000 0.748 79 L CB -1.183 40.102 42.059 -1.291 0.000 0.891 79 L HN -0.016 nan 8.230 nan 0.000 0.431 80 I N -0.708 119.700 120.570 -0.269 0.000 2.163 80 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 80 I C 2.753 178.870 176.117 -0.000 0.000 1.085 80 I CA 1.678 62.913 61.300 -0.108 0.000 1.347 80 I CB -0.450 37.498 38.000 -0.088 0.000 1.044 80 I HN 0.350 nan 8.210 nan 0.000 0.408 81 R N 1.481 121.993 120.500 0.020 0.000 2.082 81 R HA -0.209 4.131 4.340 -0.000 0.000 0.234 81 R C 2.038 178.435 176.300 0.162 0.000 1.136 81 R CA 2.339 58.500 56.100 0.101 0.000 0.935 81 R CB -0.438 29.918 30.300 0.093 0.000 0.842 81 R HN 0.456 nan 8.270 nan 0.000 0.430 82 N N 0.370 119.157 118.700 0.145 0.000 2.011 82 N HA -0.240 4.499 4.740 -0.000 0.000 0.199 82 N C 2.033 177.655 175.510 0.186 0.000 1.047 82 N CA 1.872 55.028 53.050 0.176 0.000 0.863 82 N CB -0.320 38.271 38.487 0.173 0.000 1.056 82 N HN 0.174 nan 8.380 nan 0.000 0.427 83 L N 0.158 121.445 121.223 0.106 0.000 2.021 83 L HA -0.289 4.051 4.340 -0.000 0.000 0.215 83 L C 2.526 179.604 176.870 0.345 0.000 1.074 83 L CA 1.535 56.476 54.840 0.168 0.000 0.760 83 L CB -0.717 41.373 42.059 0.050 0.000 0.889 83 L HN 0.355 nan 8.230 nan 0.000 0.433 84 H N -0.422 118.746 119.070 0.164 0.000 2.293 84 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 84 H C 2.104 177.552 175.328 0.201 0.000 1.082 84 H CA 1.713 57.856 56.048 0.158 0.000 1.308 84 H CB -0.051 29.774 29.762 0.105 0.000 1.375 84 H HN 0.326 nan 8.280 nan 0.000 0.495 85 A N 0.382 123.357 122.820 0.260 0.000 1.845 85 A HA -0.243 4.077 4.320 -0.000 0.000 0.215 85 A C 2.249 179.986 177.584 0.256 0.000 1.195 85 A CA 1.985 54.158 52.037 0.227 0.000 0.616 85 A CB -0.943 18.214 19.000 0.261 0.000 0.832 85 A HN 0.709 nan 8.150 nan 0.000 0.443 86 N N -0.448 118.457 118.700 0.341 0.000 2.205 86 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 86 N C 1.784 177.524 175.510 0.382 0.000 1.015 86 N CA 0.769 54.084 53.050 0.441 0.000 0.862 86 N CB -0.302 38.525 38.487 0.568 0.000 0.986 86 N HN 0.526 nan 8.380 nan 0.000 0.429 87 G N 0.996 109.991 108.800 0.324 0.000 2.442 87 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 87 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 87 G C 1.611 176.540 174.900 0.048 0.000 1.141 87 G CA 0.889 45.981 45.100 -0.014 0.000 0.763 87 G HN 0.378 nan 8.290 nan 0.000 0.554 88 A N 0.858 123.715 122.820 0.063 0.000 1.917 88 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 88 A C 2.731 180.386 177.584 0.118 0.000 1.182 88 A CA 2.537 54.594 52.037 0.032 0.000 0.633 88 A CB -0.697 18.316 19.000 0.023 0.000 0.819 88 A HN 0.353 nan 8.150 nan 0.000 0.448 89 S N -1.377 114.471 115.700 0.247 0.000 2.345 89 S HA -0.094 4.376 4.470 -0.000 0.000 0.220 89 S C 1.658 176.467 174.600 0.349 0.000 1.031 89 S CA 1.203 59.666 58.200 0.437 0.000 0.996 89 S CB -0.605 62.992 63.200 0.660 0.000 0.882 89 S HN 0.606 nan 8.310 nan 0.000 0.445 90 F N 1.673 121.632 119.950 0.015 0.000 2.115 90 F HA -0.241 4.286 4.527 -0.000 0.000 0.300 90 F C 1.891 177.633 175.800 -0.097 0.000 1.092 90 F CA 1.384 59.292 58.000 -0.152 0.000 1.245 90 F CB -0.389 38.243 39.000 -0.614 0.000 0.995 90 F HN 0.148 nan 8.300 nan 0.000 0.481 91 F N 0.027 119.961 119.950 -0.027 0.000 2.046 91 F HA -0.226 4.301 4.527 -0.000 0.000 0.297 91 F C 2.121 177.662 175.800 -0.433 0.000 1.123 91 F CA 1.899 59.758 58.000 -0.235 0.000 1.199 91 F CB -1.180 37.618 39.000 -0.337 0.000 0.972 91 F HN -0.029 nan 8.300 nan 0.000 0.474 92 F N 0.119 119.954 119.950 -0.193 0.000 2.134 92 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 92 F C 2.444 178.009 175.800 -0.391 0.000 1.097 92 F CA 1.434 59.094 58.000 -0.567 0.000 1.264 92 F CB -0.822 37.635 39.000 -0.904 0.000 1.001 92 F HN -0.073 nan 8.300 nan 0.000 0.479 93 I N -0.967 119.712 120.570 0.182 0.000 2.151 93 I HA -0.400 3.770 4.170 -0.000 0.000 0.243 93 I C 2.421 178.445 176.117 -0.154 0.000 1.080 93 I CA 1.264 62.662 61.300 0.163 0.000 1.339 93 I CB -0.753 37.272 38.000 0.043 0.000 1.039 93 I HN 0.259 nan 8.210 nan 0.000 0.409 94 C N 0.396 119.469 119.300 -0.379 0.000 2.453 94 C HA -0.163 4.297 4.460 -0.000 0.000 0.277 94 C C 2.777 177.571 174.990 -0.328 0.000 1.262 94 C CA 0.476 59.184 59.018 -0.518 0.000 1.718 94 C CB -0.724 26.707 27.740 -0.515 0.000 2.031 94 C HN 0.508 nan 8.230 nan 0.000 0.480 95 I N 0.058 120.456 120.570 -0.287 0.000 2.423 95 I HA -0.203 3.967 4.170 -0.000 0.000 0.254 95 I C 1.908 177.994 176.117 -0.052 0.000 1.151 95 I CA 1.731 62.903 61.300 -0.212 0.000 1.421 95 I CB -0.170 37.605 38.000 -0.373 0.000 1.079 95 I HN 0.199 nan 8.210 nan 0.000 0.431 96 F N 0.513 120.433 119.950 -0.049 0.000 2.293 96 F HA -0.032 4.495 4.527 -0.000 0.000 0.297 96 F C 2.111 177.892 175.800 -0.032 0.000 1.089 96 F CA 0.944 58.927 58.000 -0.028 0.000 1.377 96 F CB -0.749 38.269 39.000 0.029 0.000 1.051 96 F HN 0.005 nan 8.300 nan 0.000 0.511 97 L N -1.281 119.978 121.223 0.061 0.000 2.313 97 L HA -0.145 4.195 4.340 -0.000 0.000 0.214 97 L C 2.345 179.318 176.870 0.172 0.000 1.119 97 L CA 0.901 55.754 54.840 0.022 0.000 0.809 97 L CB -0.690 41.054 42.059 -0.524 0.000 0.933 97 L HN 0.147 nan 8.230 nan 0.000 0.449 98 H N 0.512 119.588 119.070 0.011 0.000 2.363 98 H HA -0.092 4.464 4.556 -0.000 0.000 0.301 98 H C 2.190 177.579 175.328 0.103 0.000 1.074 98 H CA 1.460 57.575 56.048 0.113 0.000 1.354 98 H CB 0.254 30.043 29.762 0.044 0.000 1.397 98 H HN 0.004 nan 8.280 nan 0.000 0.516 99 I N 0.296 120.926 120.570 0.099 0.000 2.076 99 I HA -0.209 3.961 4.170 -0.000 0.000 0.237 99 I C 2.719 178.917 176.117 0.136 0.000 1.059 99 I CA 1.511 62.847 61.300 0.060 0.000 1.317 99 I CB -1.660 36.386 38.000 0.077 0.000 1.037 99 I HN 0.501 nan 8.210 nan 0.000 0.398 100 G N 1.486 110.372 108.800 0.144 0.000 2.766 100 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.222 100 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.222 100 G C 1.817 176.781 174.900 0.106 0.000 1.225 100 G CA 1.397 46.601 45.100 0.173 0.000 0.784 100 G HN 0.242 nan 8.290 nan 0.000 0.631 101 R N 1.429 121.960 120.500 0.051 0.000 2.140 101 R HA -0.135 4.205 4.340 -0.000 0.000 0.250 101 R C 2.701 178.981 176.300 -0.033 0.000 1.150 101 R CA 2.440 58.518 56.100 -0.036 0.000 0.966 101 R CB -1.406 28.821 30.300 -0.122 0.000 0.869 101 R HN 0.378 nan 8.270 nan 0.000 0.445 102 G N 1.318 110.103 108.800 -0.025 0.000 2.403 102 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 102 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 102 G C 1.543 176.511 174.900 0.113 0.000 1.154 102 G CA 0.312 45.445 45.100 0.055 0.000 0.784 102 G HN 0.313 nan 8.290 nan 0.000 0.538 103 L N -0.774 120.601 121.223 0.253 0.000 2.131 103 L HA 0.080 4.420 4.340 -0.000 0.000 0.210 103 L C 1.026 178.010 176.870 0.190 0.000 1.092 103 L CA 1.489 56.506 54.840 0.295 0.000 0.759 103 L CB -0.457 41.797 42.059 0.325 0.000 0.903 103 L HN 0.297 nan 8.230 nan 0.000 0.435 104 Y N -1.314 118.783 120.300 -0.339 0.000 2.774 104 Y HA 0.157 4.707 4.550 -0.000 0.000 0.305 104 Y C -0.132 175.255 175.900 -0.856 0.000 1.067 104 Y CA -0.436 57.236 58.100 -0.714 0.000 1.304 104 Y CB -0.036 37.577 38.460 -1.412 0.000 1.209 104 Y HN 0.124 nan 8.280 nan 0.000 0.543 105 Y N -2.060 117.974 120.300 -0.444 0.000 2.890 105 Y HA 0.297 4.847 4.550 -0.000 0.000 0.266 105 Y C 1.570 177.161 175.900 -0.515 0.000 1.090 105 Y CA -0.309 57.572 58.100 -0.366 0.000 1.258 105 Y CB 0.800 39.187 38.460 -0.122 0.000 1.346 105 Y HN 0.100 nan 8.280 nan 0.000 0.578 106 G N 0.400 108.808 108.800 -0.654 0.000 2.296 106 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.282 106 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.282 106 G C 1.200 175.325 174.900 -1.291 0.000 1.014 106 G CA 0.950 45.225 45.100 -1.374 0.000 0.812 106 G HN 0.372 nan 8.290 nan 0.000 0.508 107 S N -0.494 114.771 115.700 -0.726 0.000 2.420 107 S HA -0.212 4.258 4.470 -0.000 0.000 0.237 107 S C 1.936 176.221 174.600 -0.524 0.000 1.023 107 S CA 1.955 59.851 58.200 -0.508 0.000 0.991 107 S CB -0.431 62.666 63.200 -0.172 0.000 0.792 107 S HN 1.071 nan 8.310 nan 0.000 0.488 108 Y N 0.926 120.929 120.300 -0.495 0.000 2.569 108 Y HA 0.121 4.671 4.550 -0.000 0.000 0.293 108 Y C 1.488 177.059 175.900 -0.548 0.000 1.144 108 Y CA 0.006 57.597 58.100 -0.848 0.000 1.321 108 Y CB -1.070 36.138 38.460 -2.086 0.000 0.982 108 Y HN 0.149 nan 8.280 nan 0.000 0.558 109 L N -0.650 120.188 121.223 -0.641 0.000 2.362 109 L HA -0.140 4.200 4.340 -0.000 0.000 0.219 109 L C 0.301 177.128 176.870 -0.071 0.000 1.134 109 L CA 0.496 55.135 54.840 -0.335 0.000 0.807 109 L CB -0.486 41.271 42.059 -0.504 0.000 0.927 109 L HN 0.223 nan 8.230 nan 0.000 0.447 110 Y N 1.121 121.368 120.300 -0.089 0.000 2.570 110 Y HA 0.056 4.606 4.550 -0.000 0.000 0.336 110 Y C 1.430 177.366 175.900 0.060 0.000 1.284 110 Y CA -0.887 57.213 58.100 0.000 0.000 1.761 110 Y CB -0.814 37.664 38.460 0.029 0.000 1.724 110 Y HN 0.032 nan 8.280 nan 0.000 0.455 111 K N 0.836 121.351 120.400 0.192 0.000 2.015 111 K HA -0.303 4.016 4.320 -0.000 0.000 0.220 111 K C 1.548 178.234 176.600 0.143 0.000 1.055 111 K CA 2.523 58.916 56.287 0.177 0.000 0.951 111 K CB 0.072 32.660 32.500 0.147 0.000 0.725 111 K HN 0.474 nan 8.250 nan 0.000 0.449 112 E N 0.107 120.275 120.200 -0.053 0.000 2.070 112 E HA -0.210 4.139 4.350 -0.000 0.000 0.197 112 E C 2.069 178.440 176.600 -0.380 0.000 1.004 112 E CA 1.962 58.102 56.400 -0.433 0.000 0.805 112 E CB -0.726 28.434 29.700 -0.900 0.000 0.744 112 E HN 0.413 nan 8.360 nan 0.000 0.451 113 T N -0.341 114.151 114.554 -0.103 0.000 2.915 113 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 113 T C 1.362 176.196 174.700 0.224 0.000 1.071 113 T CA 1.187 63.317 62.100 0.050 0.000 1.132 113 T CB -0.296 68.591 68.868 0.032 0.000 0.878 113 T HN 0.506 nan 8.240 nan 0.000 0.479 114 W N 1.664 123.020 121.300 0.093 0.000 2.443 114 W HA -0.001 4.659 4.660 -0.000 0.000 0.296 114 W C 1.752 178.354 176.519 0.139 0.000 1.202 114 W CA 0.634 58.067 57.345 0.146 0.000 1.312 114 W CB -0.545 28.995 29.460 0.132 0.000 1.120 114 W HN 0.251 nan 8.180 nan 0.000 0.536 115 N N 0.600 119.475 118.700 0.292 0.000 2.104 115 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 115 N C 1.865 177.478 175.510 0.172 0.000 1.024 115 N CA 3.147 56.362 53.050 0.274 0.000 0.853 115 N CB -1.025 37.589 38.487 0.212 0.000 1.008 115 N HN 0.265 nan 8.380 nan 0.000 0.424 116 T N -1.596 113.028 114.554 0.116 0.000 2.788 116 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 116 T C 2.126 176.837 174.700 0.019 0.000 1.044 116 T CA 1.454 63.630 62.100 0.127 0.000 1.139 116 T CB -0.985 68.030 68.868 0.246 0.000 0.867 116 T HN 0.217 nan 8.240 nan 0.000 0.454 117 G N 1.115 109.917 108.800 0.003 0.000 2.442 117 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.219 117 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.219 117 G C 1.645 176.346 174.900 -0.332 0.000 1.141 117 G CA 1.032 45.984 45.100 -0.246 0.000 0.763 117 G HN 0.516 nan 8.290 nan 0.000 0.554 118 V N 1.141 120.823 119.914 -0.386 0.000 2.358 118 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 118 V C 2.741 178.698 176.094 -0.228 0.000 1.047 118 V CA 1.355 63.367 62.300 -0.479 0.000 1.035 118 V CB -0.411 30.876 31.823 -0.893 0.000 0.658 118 V HN 0.385 nan 8.190 nan 0.000 0.452 119 I N -0.448 120.101 120.570 -0.035 0.000 2.335 119 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 119 I C 2.420 178.497 176.117 -0.067 0.000 1.129 119 I CA 1.094 62.408 61.300 0.023 0.000 1.402 119 I CB -0.271 37.778 38.000 0.081 0.000 1.069 119 I HN 0.279 nan 8.210 nan 0.000 0.424 120 L N -0.036 121.106 121.223 -0.136 0.000 2.017 120 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 120 L C 2.521 179.269 176.870 -0.203 0.000 1.073 120 L CA 1.779 56.511 54.840 -0.179 0.000 0.745 120 L CB -1.264 40.637 42.059 -0.263 0.000 0.894 120 L HN 0.277 nan 8.230 nan 0.000 0.432 121 L N -0.229 120.859 121.223 -0.225 0.000 2.012 121 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 121 L C 2.480 179.250 176.870 -0.167 0.000 1.073 121 L CA 1.706 56.408 54.840 -0.230 0.000 0.748 121 L CB -0.696 41.234 42.059 -0.214 0.000 0.891 121 L HN 0.139 nan 8.230 nan 0.000 0.431 122 L N -1.238 119.917 121.223 -0.115 0.000 1.989 122 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 122 L C 2.382 179.232 176.870 -0.033 0.000 1.071 122 L CA 1.983 56.796 54.840 -0.044 0.000 0.749 122 L CB -1.314 40.746 42.059 0.000 0.000 0.890 122 L HN 0.300 nan 8.230 nan 0.000 0.431 123 T N 0.628 115.148 114.554 -0.055 0.000 2.652 123 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 123 T C 1.919 176.555 174.700 -0.108 0.000 1.039 123 T CA 1.445 63.513 62.100 -0.054 0.000 1.153 123 T CB -0.381 68.450 68.868 -0.062 0.000 0.863 123 T HN 0.232 nan 8.240 nan 0.000 0.428 124 L N 0.343 121.428 121.223 -0.231 0.000 2.129 124 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 124 L C 2.071 178.784 176.870 -0.262 0.000 1.087 124 L CA 1.879 56.465 54.840 -0.425 0.000 0.757 124 L CB -0.772 40.852 42.059 -0.725 0.000 0.896 124 L HN 0.408 nan 8.230 nan 0.000 0.434 125 M N -0.087 119.467 119.600 -0.076 0.000 2.150 125 M HA -0.164 4.316 4.480 -0.000 0.000 0.260 125 M C 2.469 178.961 176.300 0.320 0.000 1.088 125 M CA 1.947 57.373 55.300 0.211 0.000 1.108 125 M CB -0.685 31.975 32.600 0.099 0.000 1.263 125 M HN 0.372 nan 8.290 nan 0.000 0.431 126 A N 0.688 123.647 122.820 0.232 0.000 1.923 126 A HA -0.326 3.994 4.320 -0.000 0.000 0.222 126 A C 2.171 179.877 177.584 0.204 0.000 1.258 126 A CA 3.408 55.586 52.037 0.235 0.000 0.670 126 A CB -1.979 17.109 19.000 0.146 0.000 0.834 126 A HN 0.721 nan 8.150 nan 0.000 0.470 127 T N -2.693 111.933 114.554 0.119 0.000 2.833 127 T HA 0.110 4.460 4.350 -0.000 0.000 0.269 127 T C 1.687 176.517 174.700 0.216 0.000 1.054 127 T CA 1.906 64.084 62.100 0.129 0.000 1.135 127 T CB -0.466 68.395 68.868 -0.012 0.000 0.869 127 T HN 0.866 nan 8.240 nan 0.000 0.466 128 A N -0.445 122.504 122.820 0.214 0.000 2.132 128 A HA 0.374 4.694 4.320 -0.000 0.000 0.213 128 A C 1.780 179.531 177.584 0.278 0.000 1.154 128 A CA 0.358 52.554 52.037 0.265 0.000 0.753 128 A CB -0.723 18.506 19.000 0.380 0.000 0.826 128 A HN 0.554 nan 8.150 nan 0.000 0.469 129 F N 0.557 120.581 119.950 0.123 0.000 2.123 129 F HA 0.146 4.673 4.527 -0.000 0.000 0.289 129 F C 0.729 176.467 175.800 -0.103 0.000 1.099 129 F CA 0.726 58.687 58.000 -0.065 0.000 1.234 129 F CB -0.217 38.732 39.000 -0.085 0.000 1.034 129 F HN -0.131 nan 8.300 nan 0.000 0.479 130 V N 2.104 121.822 119.914 -0.327 0.000 2.326 130 V HA 0.433 4.552 4.120 -0.000 0.000 0.249 130 V C 0.839 176.740 176.094 -0.323 0.000 1.114 130 V CA 0.943 62.884 62.300 -0.599 0.000 1.028 130 V CB -0.292 31.130 31.823 -0.667 0.000 1.170 130 V HN 0.699 nan 8.190 nan 0.000 0.494 131 G N 3.112 111.674 108.800 -0.396 0.000 3.897 131 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.207 131 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.207 131 G C 0.587 175.320 174.900 -0.280 0.000 0.872 131 G CA 0.071 44.704 45.100 -0.778 0.000 0.872 131 G HN 0.508 nan 8.290 nan 0.000 0.442 132 Y N 1.960 122.101 120.300 -0.266 0.000 2.517 132 Y HA 0.367 4.916 4.550 -0.000 0.000 0.281 132 Y C 2.351 178.194 175.900 -0.095 0.000 1.125 132 Y CA 1.278 59.293 58.100 -0.141 0.000 1.283 132 Y CB 0.236 38.613 38.460 -0.138 0.000 1.042 132 Y HN 0.042 nan 8.280 nan 0.000 0.547 133 V N -0.457 119.376 119.914 -0.135 0.000 2.379 133 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 133 V C 2.246 178.442 176.094 0.170 0.000 1.044 133 V CA 1.179 63.462 62.300 -0.027 0.000 1.036 133 V CB -0.807 31.145 31.823 0.216 0.000 0.664 133 V HN 0.271 nan 8.190 nan 0.000 0.453 134 L N 0.707 122.024 121.223 0.157 0.000 2.082 134 L HA -0.217 4.123 4.340 -0.000 0.000 0.223 134 L C 0.255 177.302 176.870 0.296 0.000 1.086 134 L CA 2.777 57.747 54.840 0.216 0.000 0.793 134 L CB -2.294 39.710 42.059 -0.092 0.000 0.896 134 L HN 0.362 nan 8.230 nan 0.000 0.441 135 P HA -0.225 nan 4.420 nan 0.000 0.228 135 P C -0.154 177.333 177.300 0.311 0.000 1.151 135 P CA 0.370 63.560 63.100 0.150 0.000 0.770 135 P CB -0.207 31.490 31.700 -0.005 0.000 0.786 136 W N 0.597 121.916 121.300 0.031 0.000 6.228 136 W HA -0.103 4.557 4.660 -0.000 0.000 0.430 136 W C 0.739 177.301 176.519 0.072 0.000 1.759 136 W CA 1.141 58.507 57.345 0.034 0.000 1.013 136 W CB -1.594 27.886 29.460 0.034 0.000 2.940 136 W HN 0.028 nan 8.180 nan 0.000 1.326 137 G N 0.550 109.322 108.800 -0.047 0.000 2.932 137 G HA2 0.394 4.354 3.960 -0.000 0.000 0.283 137 G HA3 0.394 4.354 3.960 -0.000 0.000 0.283 137 G C 0.469 175.280 174.900 -0.148 0.000 1.336 137 G CA -0.326 44.751 45.100 -0.039 0.000 1.056 137 G HN 0.092 nan 8.290 nan 0.000 0.522 138 Q N -0.724 119.056 119.800 -0.033 0.000 2.045 138 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 138 Q C 2.633 178.754 176.000 0.202 0.000 0.991 138 Q CA 1.369 57.249 55.803 0.129 0.000 0.851 138 Q CB -0.244 28.609 28.738 0.191 0.000 0.911 138 Q HN 0.453 nan 8.270 nan 0.000 0.418 139 M N 0.041 119.713 119.600 0.120 0.000 2.175 139 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 139 M C 2.208 178.496 176.300 -0.020 0.000 1.063 139 M CA 1.041 56.421 55.300 0.133 0.000 1.119 139 M CB -0.896 31.832 32.600 0.214 0.000 1.377 139 M HN 0.054 nan 8.290 nan 0.000 0.415 140 S N 0.742 116.280 115.700 -0.270 0.000 2.359 140 S HA -0.186 4.284 4.470 -0.000 0.000 0.223 140 S C 1.718 176.115 174.600 -0.338 0.000 1.039 140 S CA 1.539 59.480 58.200 -0.431 0.000 1.042 140 S CB -0.642 62.282 63.200 -0.459 0.000 0.915 140 S HN 0.444 nan 8.310 nan 0.000 0.439 141 F N 0.874 120.418 119.950 -0.676 0.000 2.051 141 F HA -0.068 4.458 4.527 -0.000 0.000 0.296 141 F C 1.923 177.356 175.800 -0.611 0.000 1.122 141 F CA 1.190 58.653 58.000 -0.895 0.000 1.201 141 F CB -0.737 37.463 39.000 -1.333 0.000 0.978 141 F HN 0.213 nan 8.300 nan 0.000 0.472 142 W N 0.524 121.641 121.300 -0.304 0.000 2.363 142 W HA -0.012 4.648 4.660 -0.000 0.000 0.296 142 W C 2.683 179.078 176.519 -0.207 0.000 1.212 142 W CA 1.223 58.386 57.345 -0.303 0.000 1.260 142 W CB -1.167 28.235 29.460 -0.097 0.000 1.131 142 W HN 0.171 nan 8.180 nan 0.000 0.530 143 G N 0.276 109.115 108.800 0.065 0.000 2.421 143 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 143 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 143 G C 1.669 176.656 174.900 0.146 0.000 1.171 143 G CA 1.466 46.632 45.100 0.110 0.000 0.775 143 G HN 0.302 nan 8.290 nan 0.000 0.543 144 A N 0.867 123.705 122.820 0.030 0.000 1.883 144 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 144 A C 2.652 180.302 177.584 0.109 0.000 1.186 144 A CA 2.922 55.047 52.037 0.148 0.000 0.624 144 A CB -1.192 17.805 19.000 -0.005 0.000 0.822 144 A HN 0.477 nan 8.150 nan 0.000 0.444 145 T N -0.709 113.705 114.554 -0.232 0.000 2.746 145 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 145 T C 1.808 176.558 174.700 0.084 0.000 1.039 145 T CA 1.930 63.911 62.100 -0.198 0.000 1.142 145 T CB -1.294 67.206 68.868 -0.614 0.000 0.866 145 T HN 0.692 nan 8.240 nan 0.000 0.444 146 V N 0.499 120.467 119.914 0.091 0.000 2.302 146 V HA 0.073 4.193 4.120 -0.000 0.000 0.243 146 V C 2.555 178.703 176.094 0.091 0.000 1.036 146 V CA 0.914 63.287 62.300 0.122 0.000 1.020 146 V CB -1.151 30.753 31.823 0.136 0.000 0.657 146 V HN 0.436 nan 8.190 nan 0.000 0.453 147 I N 1.099 121.720 120.570 0.084 0.000 2.286 147 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 147 I C 2.728 178.759 176.117 -0.143 0.000 1.115 147 I CA 2.095 63.380 61.300 -0.026 0.000 1.392 147 I CB -0.768 37.155 38.000 -0.129 0.000 1.065 147 I HN 0.349 nan 8.210 nan 0.000 0.418 148 T N 0.197 114.734 114.554 -0.029 0.000 2.770 148 T HA -0.137 4.213 4.350 -0.000 0.000 0.263 148 T C 1.824 176.225 174.700 -0.498 0.000 1.039 148 T CA 1.108 63.031 62.100 -0.296 0.000 1.142 148 T CB -0.358 68.597 68.868 0.144 0.000 0.868 148 T HN 0.282 nan 8.240 nan 0.000 0.435 149 N N 1.037 119.670 118.700 -0.111 0.000 2.348 149 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 149 N C 1.626 177.070 175.510 -0.110 0.000 1.019 149 N CA 0.549 53.556 53.050 -0.073 0.000 0.880 149 N CB -0.314 38.263 38.487 0.151 0.000 0.965 149 N HN 0.174 nan 8.380 nan 0.000 0.437 150 L N 0.619 121.767 121.223 -0.126 0.000 2.021 150 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 150 L C 1.926 178.842 176.870 0.077 0.000 1.074 150 L CA 1.328 56.155 54.840 -0.022 0.000 0.760 150 L CB -1.336 40.730 42.059 0.010 0.000 0.889 150 L HN 0.125 nan 8.230 nan 0.000 0.433 151 F N -0.158 119.749 119.950 -0.072 0.000 2.214 151 F HA -0.269 4.258 4.527 -0.000 0.000 0.302 151 F C 2.674 178.384 175.800 -0.150 0.000 1.063 151 F CA 1.044 58.989 58.000 -0.092 0.000 1.319 151 F CB -2.016 36.934 39.000 -0.084 0.000 1.046 151 F HN 0.083 nan 8.300 nan 0.000 0.505 152 S N 0.073 115.753 115.700 -0.033 0.000 2.428 152 S HA -0.268 4.202 4.470 -0.000 0.000 0.240 152 S C 2.339 176.776 174.600 -0.273 0.000 1.036 152 S CA 1.089 59.115 58.200 -0.290 0.000 1.009 152 S CB -0.598 62.459 63.200 -0.239 0.000 0.803 152 S HN 0.462 nan 8.310 nan 0.000 0.486 153 A N 1.149 123.910 122.820 -0.098 0.000 1.930 153 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 153 A C 0.992 178.525 177.584 -0.085 0.000 1.175 153 A CA 0.454 52.449 52.037 -0.071 0.000 0.627 153 A CB -0.560 18.420 19.000 -0.033 0.000 0.815 153 A HN 0.479 nan 8.150 nan 0.000 0.443 154 I N 2.925 123.453 120.570 -0.070 0.000 2.978 154 I HA -0.037 4.133 4.170 -0.000 0.000 0.293 154 I C -1.780 174.274 176.117 -0.105 0.000 1.218 154 I CA -0.936 60.313 61.300 -0.085 0.000 1.393 154 I CB 0.201 38.160 38.000 -0.068 0.000 1.394 154 I HN 0.255 nan 8.210 nan 0.000 0.541 155 P HA -0.083 nan 4.420 nan 0.000 0.268 155 P C -0.072 177.157 177.300 -0.119 0.000 1.208 155 P CA 0.268 63.220 63.100 -0.248 0.000 0.777 155 P CB 0.626 32.005 31.700 -0.535 0.000 0.875 156 Y N -0.489 119.826 120.300 0.024 0.000 2.801 156 Y HA -0.317 4.233 4.550 -0.000 0.000 0.472 156 Y C 1.853 177.769 175.900 0.027 0.000 1.136 156 Y CA 0.791 58.908 58.100 0.029 0.000 2.759 156 Y CB -2.449 36.017 38.460 0.010 0.000 1.150 156 Y HN 0.368 nan 8.280 nan 0.000 0.614 157 I N 2.257 122.949 120.570 0.202 0.000 3.443 157 I HA 0.072 4.242 4.170 -0.000 0.000 0.312 157 I C 1.542 177.689 176.117 0.050 0.000 1.155 157 I CA 1.083 62.435 61.300 0.087 0.000 1.210 157 I CB -1.021 37.001 38.000 0.038 0.000 0.999 157 I HN 0.497 nan 8.210 nan 0.000 0.537 158 G N 0.006 108.839 108.800 0.056 0.000 2.632 158 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.220 158 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.220 158 G C 1.301 176.198 174.900 -0.005 0.000 1.439 158 G CA 0.200 45.287 45.100 -0.021 0.000 0.934 158 G HN 0.435 nan 8.290 nan 0.000 0.536 159 H N 1.191 120.305 119.070 0.075 0.000 2.368 159 H HA -0.194 4.362 4.556 -0.000 0.000 0.292 159 H C 2.875 178.248 175.328 0.075 0.000 1.117 159 H CA 2.266 58.352 56.048 0.065 0.000 1.231 159 H CB -0.900 28.901 29.762 0.064 0.000 1.359 159 H HN 0.481 nan 8.280 nan 0.000 0.490 160 T N -0.799 113.873 114.554 0.195 0.000 2.929 160 T HA -0.066 4.284 4.350 -0.000 0.000 0.271 160 T C 2.357 177.147 174.700 0.152 0.000 1.085 160 T CA 0.791 62.985 62.100 0.157 0.000 1.125 160 T CB -0.440 68.487 68.868 0.098 0.000 0.874 160 T HN 0.191 nan 8.240 nan 0.000 0.494 161 L N 0.496 121.799 121.223 0.133 0.000 2.034 161 L HA 0.011 4.351 4.340 -0.000 0.000 0.203 161 L C 2.952 180.003 176.870 0.301 0.000 1.074 161 L CA 0.772 55.748 54.840 0.227 0.000 0.748 161 L CB -0.650 41.520 42.059 0.185 0.000 0.905 161 L HN 0.125 nan 8.230 nan 0.000 0.439 162 V N 0.020 119.976 119.914 0.070 0.000 2.282 162 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 162 V C 2.276 178.010 176.094 -0.599 0.000 1.057 162 V CA 2.114 64.186 62.300 -0.381 0.000 1.032 162 V CB -0.649 30.837 31.823 -0.562 0.000 0.645 162 V HN 0.487 nan 8.190 nan 0.000 0.447 163 E N -0.725 119.392 120.200 -0.139 0.000 2.463 163 E HA -0.211 4.139 4.350 -0.000 0.000 0.201 163 E C 1.815 178.569 176.600 0.257 0.000 1.045 163 E CA 1.285 57.769 56.400 0.139 0.000 0.872 163 E CB -0.038 29.839 29.700 0.295 0.000 0.797 163 E HN 0.887 nan 8.360 nan 0.000 0.538 164 W N -0.813 120.479 121.300 -0.012 0.000 3.063 164 W HA 0.335 4.995 4.660 -0.000 0.000 0.246 164 W C 1.519 178.072 176.519 0.056 0.000 1.145 164 W CA 0.708 58.090 57.345 0.062 0.000 1.510 164 W CB -0.852 28.647 29.460 0.066 0.000 0.904 164 W HN 0.022 nan 8.180 nan 0.000 0.679 165 A N 2.645 125.334 122.820 -0.217 0.000 1.859 165 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 165 A C 1.004 178.479 177.584 -0.182 0.000 1.242 165 A CA 2.514 54.382 52.037 -0.282 0.000 0.661 165 A CB -1.952 17.048 19.000 -0.001 0.000 0.842 165 A HN 0.500 nan 8.150 nan 0.000 0.455 166 W N -1.686 119.566 121.300 -0.079 0.000 1.916 166 W HA 0.596 5.256 4.660 -0.000 0.000 0.403 166 W C 1.145 177.580 176.519 -0.140 0.000 1.711 166 W CA -1.224 56.021 57.345 -0.166 0.000 1.879 166 W CB -0.841 28.522 29.460 -0.162 0.000 1.359 166 W HN 0.453 nan 8.180 nan 0.000 0.718 167 G N 0.510 109.442 108.800 0.221 0.000 3.029 167 G HA2 0.005 3.965 3.960 -0.000 0.000 0.206 167 G HA3 0.005 3.965 3.960 -0.000 0.000 0.206 167 G C 0.973 175.977 174.900 0.174 0.000 1.295 167 G CA 2.451 47.605 45.100 0.090 0.000 0.767 167 G HN 1.019 nan 8.290 nan 0.000 0.832 168 G N -2.227 106.663 108.800 0.151 0.000 2.535 168 G HA2 0.344 4.304 3.960 -0.000 0.000 0.200 168 G HA3 0.344 4.304 3.960 -0.000 0.000 0.200 168 G C 1.031 176.180 174.900 0.416 0.000 1.388 168 G CA 0.518 45.670 45.100 0.086 0.000 0.720 168 G HN 0.272 nan 8.290 nan 0.000 0.598 169 F N 1.955 122.030 119.950 0.209 0.000 2.720 169 F HA 0.398 4.925 4.527 -0.000 0.000 0.301 169 F C 0.844 176.736 175.800 0.153 0.000 1.103 169 F CA -0.413 57.730 58.000 0.239 0.000 1.291 169 F CB 0.297 39.372 39.000 0.125 0.000 1.086 169 F HN 0.220 nan 8.300 nan 0.000 0.592 170 S N -2.034 113.600 115.700 -0.109 0.000 2.614 170 S HA 0.310 4.780 4.470 -0.000 0.000 0.280 170 S C -0.989 172.947 174.600 -1.107 0.000 1.111 170 S CA -1.123 56.619 58.200 -0.764 0.000 0.847 170 S CB 1.181 64.226 63.200 -0.257 0.000 1.079 170 S HN -0.246 nan 8.310 nan 0.000 0.452 171 V N 2.305 121.348 119.914 -1.451 0.000 2.546 171 V HA 0.152 4.272 4.120 -0.000 0.000 0.279 171 V C 0.382 176.413 176.094 -0.106 0.000 0.968 171 V CA 1.298 63.151 62.300 -0.745 0.000 1.157 171 V CB -1.192 30.250 31.823 -0.634 0.000 0.938 171 V HN 0.956 nan 8.190 nan 0.000 0.464 172 D N 3.039 123.369 120.400 -0.117 0.000 2.798 172 D HA 0.247 4.887 4.640 -0.000 0.000 0.308 172 D C 1.032 177.257 176.300 -0.126 0.000 1.187 172 D CA -0.589 53.410 54.000 -0.001 0.000 1.033 172 D CB 1.029 41.786 40.800 -0.072 0.000 1.445 172 D HN 0.176 nan 8.370 nan 0.000 0.550 173 N N 0.029 118.591 118.700 -0.231 0.000 2.073 173 N HA -0.142 4.598 4.740 -0.000 0.000 0.199 173 N C -1.219 174.169 175.510 -0.203 0.000 1.023 173 N CA 2.574 55.448 53.050 -0.294 0.000 0.880 173 N CB -0.499 37.827 38.487 -0.268 0.000 1.052 173 N HN 0.321 nan 8.380 nan 0.000 0.449 174 P HA -0.132 nan 4.420 nan 0.000 0.231 174 P C 0.649 177.885 177.300 -0.107 0.000 1.154 174 P CA 1.390 64.425 63.100 -0.108 0.000 0.762 174 P CB -0.122 31.527 31.700 -0.085 0.000 0.790 175 T N -3.352 111.108 114.554 -0.158 0.000 2.978 175 T HA 0.050 4.400 4.350 -0.000 0.000 0.248 175 T C 1.613 176.138 174.700 -0.292 0.000 1.018 175 T CA -0.113 61.827 62.100 -0.266 0.000 1.026 175 T CB -0.660 68.008 68.868 -0.333 0.000 1.032 175 T HN -0.122 nan 8.240 nan 0.000 0.485 176 L N 2.989 124.118 121.223 -0.158 0.000 2.046 176 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 176 L C 2.685 179.626 176.870 0.117 0.000 1.077 176 L CA 2.838 57.665 54.840 -0.023 0.000 0.747 176 L CB -1.248 40.647 42.059 -0.272 0.000 0.896 176 L HN 0.597 nan 8.230 nan 0.000 0.432 177 T N -0.923 113.654 114.554 0.038 0.000 2.595 177 T HA -0.300 4.050 4.350 -0.000 0.000 0.264 177 T C 1.956 176.796 174.700 0.232 0.000 1.058 177 T CA 1.548 63.729 62.100 0.135 0.000 1.166 177 T CB -0.887 68.004 68.868 0.039 0.000 0.863 177 T HN 0.597 nan 8.240 nan 0.000 0.415 178 R N 0.135 120.723 120.500 0.146 0.000 2.159 178 R HA -0.056 4.284 4.340 -0.000 0.000 0.237 178 R C 2.059 178.588 176.300 0.382 0.000 1.131 178 R CA 1.311 57.527 56.100 0.194 0.000 0.982 178 R CB -0.802 29.561 30.300 0.107 0.000 0.868 178 R HN 0.333 nan 8.270 nan 0.000 0.453 179 F N 0.900 120.944 119.950 0.158 0.000 2.098 179 F HA -0.014 4.513 4.527 -0.000 0.000 0.294 179 F C 2.176 178.112 175.800 0.226 0.000 1.107 179 F CA -0.081 58.019 58.000 0.166 0.000 1.234 179 F CB -1.149 37.934 39.000 0.138 0.000 1.002 179 F HN -0.091 nan 8.300 nan 0.000 0.472 180 F N 0.979 121.140 119.950 0.350 0.000 2.065 180 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 180 F C 2.345 178.340 175.800 0.325 0.000 1.112 180 F CA 1.678 59.869 58.000 0.318 0.000 1.212 180 F CB -0.962 38.242 39.000 0.339 0.000 0.975 180 F HN -0.063 nan 8.300 nan 0.000 0.476 181 A N 0.536 123.435 122.820 0.132 0.000 1.859 181 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 181 A C 2.172 179.779 177.584 0.038 0.000 1.198 181 A CA 2.049 54.081 52.037 -0.008 0.000 0.629 181 A CB -1.487 17.561 19.000 0.081 0.000 0.830 181 A HN 0.458 nan 8.150 nan 0.000 0.446 182 L N -0.911 120.388 121.223 0.127 0.000 2.051 182 L HA -0.239 4.100 4.340 -0.000 0.000 0.214 182 L C 2.437 179.378 176.870 0.119 0.000 1.076 182 L CA 2.679 57.594 54.840 0.126 0.000 0.758 182 L CB -0.893 41.254 42.059 0.147 0.000 0.890 182 L HN 0.692 nan 8.230 nan 0.000 0.433 183 H N -2.116 116.958 119.070 0.007 0.000 2.353 183 H HA -0.236 4.320 4.556 -0.000 0.000 0.300 183 H C 1.954 177.271 175.328 -0.019 0.000 1.090 183 H CA 1.899 57.933 56.048 -0.023 0.000 1.327 183 H CB -0.287 29.464 29.762 -0.018 0.000 1.383 183 H HN 0.324 nan 8.280 nan 0.000 0.508 184 F N -0.146 119.646 119.950 -0.265 0.000 2.186 184 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 184 F C 2.146 177.936 175.800 -0.017 0.000 1.090 184 F CA 1.055 58.907 58.000 -0.246 0.000 1.307 184 F CB -0.558 38.217 39.000 -0.375 0.000 1.019 184 F HN 0.311 nan 8.300 nan 0.000 0.489 185 L N 0.168 121.560 121.223 0.281 0.000 1.993 185 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 185 L C 2.186 179.178 176.870 0.203 0.000 1.074 185 L CA 1.728 56.726 54.840 0.264 0.000 0.746 185 L CB -1.264 40.876 42.059 0.135 0.000 0.896 185 L HN 0.169 nan 8.230 nan 0.000 0.435 186 L N -0.103 121.172 121.223 0.088 0.000 2.054 186 L HA -0.272 4.068 4.340 -0.000 0.000 0.220 186 L C -0.021 176.825 176.870 -0.040 0.000 1.081 186 L CA 2.054 56.912 54.840 0.029 0.000 0.780 186 L CB -2.244 39.820 42.059 0.008 0.000 0.893 186 L HN 0.287 nan 8.230 nan 0.000 0.438 187 P HA -0.194 nan 4.420 nan 0.000 0.216 187 P C 1.490 178.608 177.300 -0.302 0.000 1.153 187 P CA 1.554 64.476 63.100 -0.296 0.000 0.858 187 P CB -0.061 31.351 31.700 -0.479 0.000 0.789 188 F N -0.411 119.514 119.950 -0.041 0.000 2.234 188 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 188 F C 2.393 178.188 175.800 -0.008 0.000 1.087 188 F CA 1.214 59.206 58.000 -0.012 0.000 1.340 188 F CB -1.296 37.714 39.000 0.018 0.000 1.031 188 F HN -0.107 nan 8.300 nan 0.000 0.500 189 A N 0.135 123.034 122.820 0.132 0.000 1.968 189 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 189 A C 2.232 179.830 177.584 0.024 0.000 1.169 189 A CA 1.093 53.177 52.037 0.079 0.000 0.638 189 A CB -0.901 18.138 19.000 0.065 0.000 0.812 189 A HN 0.374 nan 8.150 nan 0.000 0.446 190 I N -0.200 120.354 120.570 -0.026 0.000 2.142 190 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 190 I C 3.024 179.121 176.117 -0.034 0.000 1.078 190 I CA 1.148 62.414 61.300 -0.056 0.000 1.343 190 I CB -0.457 37.479 38.000 -0.106 0.000 1.046 190 I HN 0.360 nan 8.210 nan 0.000 0.405 191 A N 1.088 123.886 122.820 -0.036 0.000 1.883 191 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 191 A C 2.410 180.005 177.584 0.018 0.000 1.186 191 A CA 2.108 54.136 52.037 -0.015 0.000 0.624 191 A CB -1.548 17.443 19.000 -0.015 0.000 0.822 191 A HN 0.486 nan 8.150 nan 0.000 0.444 192 G N 0.250 109.076 108.800 0.043 0.000 2.545 192 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 192 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 192 G C 1.524 176.446 174.900 0.036 0.000 1.218 192 G CA 1.298 46.426 45.100 0.047 0.000 0.787 192 G HN 0.493 nan 8.290 nan 0.000 0.571 193 I N 0.847 121.439 120.570 0.036 0.000 2.194 193 I HA -0.211 3.958 4.170 -0.000 0.000 0.246 193 I C 2.955 179.103 176.117 0.053 0.000 1.093 193 I CA 1.641 62.969 61.300 0.047 0.000 1.355 193 I CB -0.879 37.140 38.000 0.032 0.000 1.046 193 I HN 0.128 nan 8.210 nan 0.000 0.413 194 T N 1.428 115.991 114.554 0.015 0.000 2.802 194 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 194 T C 1.877 176.614 174.700 0.062 0.000 1.062 194 T CA 1.156 63.269 62.100 0.022 0.000 1.133 194 T CB -0.161 68.699 68.868 -0.014 0.000 0.852 194 T HN 0.193 nan 8.240 nan 0.000 0.485 195 I N 0.978 121.567 120.570 0.032 0.000 2.233 195 I HA -0.075 4.095 4.170 -0.000 0.000 0.243 195 I C 2.294 178.411 176.117 -0.001 0.000 1.093 195 I CA 0.965 62.264 61.300 -0.001 0.000 1.380 195 I CB -1.027 36.965 38.000 -0.013 0.000 1.067 195 I HN 0.213 nan 8.210 nan 0.000 0.413 196 I N 0.485 121.079 120.570 0.040 0.000 2.208 196 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 196 I C 2.597 178.824 176.117 0.184 0.000 1.097 196 I CA 1.588 62.919 61.300 0.053 0.000 1.363 196 I CB -2.023 36.061 38.000 0.139 0.000 1.051 196 I HN 0.298 nan 8.210 nan 0.000 0.413 197 H N 1.696 120.836 119.070 0.116 0.000 2.257 197 H HA -0.168 4.387 4.556 -0.000 0.000 0.292 197 H C 2.251 177.624 175.328 0.075 0.000 1.075 197 H CA 2.050 58.184 56.048 0.143 0.000 1.212 197 H CB -0.527 29.279 29.762 0.074 0.000 1.354 197 H HN 0.201 nan 8.280 nan 0.000 0.497 198 L N -0.443 120.771 121.223 -0.015 0.000 2.187 198 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 198 L C 2.444 179.037 176.870 -0.463 0.000 1.100 198 L CA 1.541 56.202 54.840 -0.299 0.000 0.765 198 L CB -0.583 41.285 42.059 -0.318 0.000 0.904 198 L HN 0.425 nan 8.230 nan 0.000 0.437 199 T N -0.284 114.110 114.554 -0.266 0.000 2.588 199 T HA -0.164 4.186 4.350 -0.000 0.000 0.261 199 T C 1.589 176.179 174.700 -0.183 0.000 1.069 199 T CA 1.442 63.382 62.100 -0.267 0.000 1.172 199 T CB -0.379 68.306 68.868 -0.305 0.000 0.863 199 T HN 0.070 nan 8.240 nan 0.000 0.408 200 F N 1.066 120.958 119.950 -0.098 0.000 2.115 200 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 200 F C 2.136 177.851 175.800 -0.141 0.000 1.092 200 F CA 0.731 58.681 58.000 -0.083 0.000 1.245 200 F CB -1.047 37.928 39.000 -0.040 0.000 0.995 200 F HN 0.058 nan 8.300 nan 0.000 0.481 201 L N 0.220 121.441 121.223 -0.002 0.000 1.933 201 L HA -0.286 4.053 4.340 -0.000 0.000 0.220 201 L C 2.355 179.209 176.870 -0.027 0.000 1.078 201 L CA 2.150 56.935 54.840 -0.091 0.000 0.773 201 L CB -1.416 40.584 42.059 -0.098 0.000 0.890 201 L HN 0.267 nan 8.230 nan 0.000 0.434 202 H N -1.525 117.486 119.070 -0.098 0.000 2.505 202 H HA -0.257 4.299 4.556 -0.000 0.000 0.295 202 H C 2.020 177.290 175.328 -0.098 0.000 1.121 202 H CA 0.736 56.728 56.048 -0.093 0.000 1.217 202 H CB 0.112 29.825 29.762 -0.081 0.000 1.357 202 H HN 0.477 nan 8.280 nan 0.000 0.533 203 E N 1.489 121.703 120.200 0.023 0.000 2.023 203 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 203 E C 1.130 177.695 176.600 -0.059 0.000 1.003 203 E CA 1.306 57.697 56.400 -0.015 0.000 0.809 203 E CB 0.064 29.768 29.700 0.007 0.000 0.755 203 E HN 0.434 nan 8.360 nan 0.000 0.449 204 S N -1.509 114.097 115.700 -0.157 0.000 2.738 204 S HA 0.684 5.154 4.470 -0.000 0.000 0.284 204 S C 0.941 175.448 174.600 -0.155 0.000 1.146 204 S CA -0.659 57.423 58.200 -0.196 0.000 0.997 204 S CB 1.223 64.154 63.200 -0.449 0.000 1.081 204 S HN 0.278 nan 8.310 nan 0.000 0.553 205 G N 0.128 108.887 108.800 -0.068 0.000 2.481 205 G HA2 0.410 4.370 3.960 -0.000 0.000 0.251 205 G HA3 0.410 4.370 3.960 -0.000 0.000 0.251 205 G C -0.271 174.650 174.900 0.036 0.000 1.492 205 G CA -0.404 44.690 45.100 -0.009 0.000 1.060 205 G HN 0.814 nan 8.290 nan 0.000 0.553 206 S N -1.137 114.629 115.700 0.109 0.000 2.509 206 S HA 0.422 4.892 4.470 -0.000 0.000 0.297 206 S C 0.149 174.909 174.600 0.267 0.000 1.118 206 S CA -0.717 57.619 58.200 0.226 0.000 1.074 206 S CB 1.185 64.457 63.200 0.121 0.000 1.038 206 S HN 0.645 nan 8.310 nan 0.000 0.498 207 N N 2.218 121.169 118.700 0.418 0.000 2.294 207 N HA 0.362 5.101 4.740 -0.000 0.000 0.248 207 N C -0.523 174.994 175.510 0.012 0.000 1.300 207 N CA 0.015 53.183 53.050 0.196 0.000 0.925 207 N CB 0.383 38.902 38.487 0.054 0.000 1.188 207 N HN 0.840 nan 8.380 nan 0.000 0.512 208 N N -1.752 116.889 118.700 -0.098 0.000 2.494 208 N HA 0.449 5.189 4.740 -0.000 0.000 0.270 208 N C -2.544 172.824 175.510 -0.237 0.000 1.285 208 N CA -1.201 51.587 53.050 -0.437 0.000 0.812 208 N CB 2.000 40.284 38.487 -0.339 0.000 1.557 208 N HN 0.217 nan 8.380 nan 0.000 0.487 209 P HA -0.210 nan 4.420 nan 0.000 0.216 209 P C 0.921 178.280 177.300 0.098 0.000 1.157 209 P CA 1.544 64.677 63.100 0.055 0.000 0.880 209 P CB 0.167 31.859 31.700 -0.014 0.000 0.791 210 L N -1.514 119.697 121.223 -0.021 0.000 2.650 210 L HA 0.140 4.480 4.340 -0.000 0.000 0.235 210 L C 1.657 178.518 176.870 -0.014 0.000 1.149 210 L CA 0.652 55.469 54.840 -0.038 0.000 0.887 210 L CB -1.525 40.578 42.059 0.074 0.000 1.021 210 L HN 0.113 nan 8.230 nan 0.000 0.441 211 G N 2.206 110.995 108.800 -0.018 0.000 2.337 211 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.290 211 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.290 211 G C 0.305 175.195 174.900 -0.017 0.000 1.003 211 G CA 1.039 46.117 45.100 -0.036 0.000 0.825 211 G HN 0.615 nan 8.290 nan 0.000 0.509 212 I N -3.370 117.204 120.570 0.007 0.000 2.689 212 I HA 0.769 4.939 4.170 -0.000 0.000 0.299 212 I C 0.541 176.660 176.117 0.004 0.000 1.059 212 I CA -0.814 60.497 61.300 0.018 0.000 1.055 212 I CB 1.972 40.003 38.000 0.052 0.000 1.243 212 I HN 0.120 nan 8.210 nan 0.000 0.425 213 S N 3.155 118.859 115.700 0.006 0.000 3.116 213 S HA -0.065 4.405 4.470 -0.000 0.000 0.367 213 S C 1.011 175.610 174.600 -0.001 0.000 1.202 213 S CA 0.469 58.672 58.200 0.006 0.000 1.018 213 S CB 0.028 63.233 63.200 0.009 0.000 0.726 213 S HN 0.742 nan 8.310 nan 0.000 0.506 214 S N 3.844 119.541 115.700 -0.006 0.000 2.501 214 S HA -0.005 4.465 4.470 -0.000 0.000 0.220 214 S C 1.242 175.835 174.600 -0.011 0.000 0.997 214 S CA 0.297 58.485 58.200 -0.019 0.000 0.919 214 S CB -0.192 62.987 63.200 -0.035 0.000 0.778 214 S HN 0.820 nan 8.310 nan 0.000 0.523 215 D N 2.555 122.954 120.400 -0.002 0.000 2.191 215 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 215 D C 1.847 178.146 176.300 -0.001 0.000 1.003 215 D CA 1.366 55.367 54.000 0.001 0.000 0.867 215 D CB -0.623 40.180 40.800 0.005 0.000 0.926 215 D HN 0.310 nan 8.370 nan 0.000 0.450 216 S N 0.260 115.958 115.700 -0.003 0.000 2.413 216 S HA -0.169 4.301 4.470 -0.000 0.000 0.237 216 S C 0.657 175.253 174.600 -0.007 0.000 1.044 216 S CA 1.598 59.795 58.200 -0.004 0.000 1.024 216 S CB -0.261 62.937 63.200 -0.005 0.000 0.829 216 S HN 0.551 nan 8.310 nan 0.000 0.475 217 D N -0.555 119.839 120.400 -0.011 0.000 2.251 217 D HA 0.146 4.786 4.640 -0.000 0.000 0.210 217 D C -1.110 175.180 176.300 -0.017 0.000 1.304 217 D CA -0.569 53.423 54.000 -0.013 0.000 0.912 217 D CB 0.595 41.382 40.800 -0.022 0.000 1.553 217 D HN -0.147 nan 8.370 nan 0.000 0.526 218 K N 1.544 121.943 120.400 -0.001 0.000 2.177 218 K HA 0.739 5.059 4.320 -0.000 0.000 0.238 218 K C 0.583 177.203 176.600 0.033 0.000 1.015 218 K CA -0.790 55.505 56.287 0.013 0.000 0.922 218 K CB 1.701 34.216 32.500 0.023 0.000 1.127 218 K HN 0.660 nan 8.250 nan 0.000 0.469 219 I N -1.944 118.675 120.570 0.080 0.000 2.802 219 I HA 0.377 4.547 4.170 -0.000 0.000 0.298 219 I C -2.688 173.584 176.117 0.258 0.000 1.176 219 I CA -2.729 58.655 61.300 0.141 0.000 1.025 219 I CB 2.527 40.521 38.000 -0.010 0.000 1.243 219 I HN 0.233 nan 8.210 nan 0.000 0.424 220 P HA -0.035 nan 4.420 nan 0.000 0.262 220 P C 0.510 178.027 177.300 0.361 0.000 1.199 220 P CA 0.208 63.468 63.100 0.267 0.000 0.763 220 P CB 0.630 32.436 31.700 0.177 0.000 0.790 221 F N 5.274 125.369 119.950 0.243 0.000 2.021 221 F HA -0.352 4.175 4.527 -0.000 0.000 0.297 221 F C 2.591 178.556 175.800 0.275 0.000 1.152 221 F CA 2.610 60.801 58.000 0.317 0.000 1.201 221 F CB -1.159 37.957 39.000 0.194 0.000 0.951 221 F HN 0.485 nan 8.300 nan 0.000 0.504 222 H N 1.539 120.855 119.070 0.409 0.000 2.261 222 H HA -0.173 4.383 4.556 -0.000 0.000 0.290 222 H C -0.785 174.540 175.328 -0.005 0.000 1.081 222 H CA 2.955 59.115 56.048 0.187 0.000 1.196 222 H CB -2.038 27.841 29.762 0.195 0.000 1.350 222 H HN 0.205 nan 8.280 nan 0.000 0.498 223 P HA -0.254 nan 4.420 nan 0.000 0.219 223 P C 0.767 177.659 177.300 -0.680 0.000 1.158 223 P CA 2.283 64.839 63.100 -0.908 0.000 0.895 223 P CB -0.223 31.026 31.700 -0.751 0.000 0.792 224 Y N -2.279 117.856 120.300 -0.275 0.000 2.380 224 Y HA 0.053 4.603 4.550 -0.000 0.000 0.255 224 Y C 2.881 178.509 175.900 -0.453 0.000 1.051 224 Y CA 0.528 58.413 58.100 -0.358 0.000 1.097 224 Y CB -1.725 36.432 38.460 -0.506 0.000 1.034 224 Y HN -0.242 nan 8.280 nan 0.000 0.479 225 Y N 1.273 121.422 120.300 -0.252 0.000 2.219 225 Y HA -0.322 4.228 4.550 -0.000 0.000 0.283 225 Y C 2.809 178.338 175.900 -0.619 0.000 1.191 225 Y CA 1.603 59.372 58.100 -0.552 0.000 1.199 225 Y CB -1.151 36.784 38.460 -0.874 0.000 0.972 225 Y HN 0.284 nan 8.280 nan 0.000 0.527 226 S N -0.449 114.914 115.700 -0.562 0.000 2.351 226 S HA -0.267 4.202 4.470 -0.000 0.000 0.220 226 S C 1.900 176.424 174.600 -0.127 0.000 1.035 226 S CA 1.421 59.526 58.200 -0.160 0.000 1.031 226 S CB -1.311 61.937 63.200 0.078 0.000 0.928 226 S HN 0.301 nan 8.310 nan 0.000 0.433 227 F N 2.720 122.602 119.950 -0.112 0.000 2.065 227 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 227 F C 2.690 178.444 175.800 -0.077 0.000 1.112 227 F CA 1.874 59.823 58.000 -0.085 0.000 1.212 227 F CB -0.706 38.217 39.000 -0.127 0.000 0.975 227 F HN 0.224 nan 8.300 nan 0.000 0.476 228 K N 0.694 121.139 120.400 0.075 0.000 2.034 228 K HA -0.223 4.097 4.320 -0.000 0.000 0.214 228 K C 1.608 178.236 176.600 0.046 0.000 1.051 228 K CA 2.339 58.635 56.287 0.015 0.000 0.931 228 K CB -0.626 31.826 32.500 -0.079 0.000 0.715 228 K HN 0.143 nan 8.250 nan 0.000 0.446 229 D N 0.043 120.480 120.400 0.061 0.000 2.117 229 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 229 D C 1.949 178.286 176.300 0.062 0.000 0.982 229 D CA 1.357 55.406 54.000 0.081 0.000 0.828 229 D CB -0.167 40.717 40.800 0.141 0.000 0.967 229 D HN 0.305 nan 8.370 nan 0.000 0.464 230 I N 0.408 121.003 120.570 0.042 0.000 2.335 230 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 230 I C 2.185 178.332 176.117 0.051 0.000 1.129 230 I CA 0.385 61.703 61.300 0.030 0.000 1.402 230 I CB -0.065 37.920 38.000 -0.025 0.000 1.069 230 I HN 0.032 nan 8.210 nan 0.000 0.424 231 L N 1.103 122.364 121.223 0.063 0.000 2.027 231 L HA -0.030 4.310 4.340 -0.000 0.000 0.206 231 L C 2.370 179.271 176.870 0.053 0.000 1.074 231 L CA 2.251 57.128 54.840 0.062 0.000 0.745 231 L CB -1.366 40.727 42.059 0.056 0.000 0.898 231 L HN 0.154 nan 8.230 nan 0.000 0.433 232 G N 0.080 108.905 108.800 0.040 0.000 2.440 232 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 232 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 232 G C 1.601 176.556 174.900 0.092 0.000 1.154 232 G CA 0.825 45.945 45.100 0.033 0.000 0.767 232 G HN 0.393 nan 8.290 nan 0.000 0.552 233 L N 1.820 123.101 121.223 0.096 0.000 1.997 233 L HA -0.164 4.175 4.340 -0.000 0.000 0.216 233 L C 3.079 180.023 176.870 0.123 0.000 1.074 233 L CA 3.104 58.015 54.840 0.119 0.000 0.763 233 L CB -1.434 40.669 42.059 0.073 0.000 0.890 233 L HN 0.486 nan 8.230 nan 0.000 0.434 234 T N -2.739 111.871 114.554 0.092 0.000 2.812 234 T HA -0.150 4.199 4.350 -0.000 0.000 0.264 234 T C 2.210 176.978 174.700 0.114 0.000 1.042 234 T CA 1.125 63.279 62.100 0.090 0.000 1.140 234 T CB -0.712 68.197 68.868 0.067 0.000 0.870 234 T HN 0.375 nan 8.240 nan 0.000 0.445 235 L N -0.387 120.900 121.223 0.105 0.000 2.127 235 L HA -0.002 4.338 4.340 -0.000 0.000 0.211 235 L C 2.887 179.853 176.870 0.161 0.000 1.089 235 L CA 1.112 56.017 54.840 0.108 0.000 0.757 235 L CB -0.510 41.593 42.059 0.073 0.000 0.899 235 L HN 0.300 nan 8.230 nan 0.000 0.434 236 M N -1.592 118.142 119.600 0.224 0.000 2.534 236 M HA -0.009 4.471 4.480 -0.000 0.000 0.263 236 M C 2.024 178.621 176.300 0.496 0.000 1.152 236 M CA 0.889 56.401 55.300 0.353 0.000 1.145 236 M CB -0.238 32.610 32.600 0.413 0.000 1.333 236 M HN 0.195 nan 8.290 nan 0.000 0.477 237 L N 0.206 121.629 121.223 0.332 0.000 2.313 237 L HA -0.060 4.280 4.340 -0.000 0.000 0.214 237 L C 2.444 179.453 176.870 0.232 0.000 1.119 237 L CA 1.485 56.470 54.840 0.241 0.000 0.809 237 L CB -0.577 41.543 42.059 0.101 0.000 0.933 237 L HN 0.282 nan 8.230 nan 0.000 0.449 238 T N -0.410 114.261 114.554 0.195 0.000 2.737 238 T HA -0.047 4.303 4.350 -0.000 0.000 0.265 238 T C -0.296 174.520 174.700 0.193 0.000 1.038 238 T CA 1.550 63.743 62.100 0.155 0.000 1.144 238 T CB -0.744 68.199 68.868 0.125 0.000 0.866 238 T HN 0.201 nan 8.240 nan 0.000 0.434 239 P HA -0.009 nan 4.420 nan 0.000 0.216 239 P C 1.264 178.764 177.300 0.333 0.000 1.153 239 P CA 0.623 63.873 63.100 0.250 0.000 0.848 239 P CB -0.262 31.581 31.700 0.239 0.000 0.787 240 F N 1.000 121.085 119.950 0.224 0.000 2.045 240 F HA -0.250 4.277 4.527 -0.000 0.000 0.297 240 F C 1.837 177.719 175.800 0.137 0.000 1.114 240 F CA 1.583 59.707 58.000 0.207 0.000 1.207 240 F CB -1.359 37.694 39.000 0.088 0.000 0.964 240 F HN -0.223 nan 8.300 nan 0.000 0.486 241 L N -0.692 120.486 121.223 -0.076 0.000 2.046 241 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 241 L C 2.343 179.216 176.870 0.006 0.000 1.077 241 L CA 1.791 56.495 54.840 -0.225 0.000 0.747 241 L CB -1.393 40.560 42.059 -0.177 0.000 0.896 241 L HN 0.178 nan 8.230 nan 0.000 0.432 242 T N 0.545 115.197 114.554 0.165 0.000 2.720 242 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 242 T C 1.902 176.816 174.700 0.356 0.000 1.037 242 T CA 1.189 63.499 62.100 0.350 0.000 1.144 242 T CB -0.175 68.864 68.868 0.286 0.000 0.864 242 T HN 0.148 nan 8.240 nan 0.000 0.444 243 L N 1.342 122.718 121.223 0.256 0.000 2.005 243 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 243 L C 2.743 179.735 176.870 0.203 0.000 1.072 243 L CA 2.290 57.277 54.840 0.245 0.000 0.744 243 L CB -1.538 40.683 42.059 0.271 0.000 0.895 243 L HN 0.286 nan 8.230 nan 0.000 0.433 244 A N -0.402 122.500 122.820 0.136 0.000 1.978 244 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 244 A C 2.183 179.789 177.584 0.035 0.000 1.170 244 A CA 1.681 53.752 52.037 0.058 0.000 0.636 244 A CB -0.404 18.484 19.000 -0.186 0.000 0.810 244 A HN 0.566 nan 8.150 nan 0.000 0.448 245 L N -3.191 118.013 121.223 -0.032 0.000 2.556 245 L HA 0.194 4.534 4.340 -0.000 0.000 0.226 245 L C 1.668 178.332 176.870 -0.345 0.000 1.089 245 L CA 0.227 54.958 54.840 -0.182 0.000 0.864 245 L CB 0.066 41.916 42.059 -0.348 0.000 1.067 245 L HN 0.384 nan 8.230 nan 0.000 0.477 246 F N -1.119 118.882 119.950 0.086 0.000 2.514 246 F HA 0.159 4.686 4.527 -0.000 0.000 0.281 246 F C 1.360 177.205 175.800 0.075 0.000 1.060 246 F CA 0.153 58.196 58.000 0.071 0.000 1.397 246 F CB 0.375 39.410 39.000 0.060 0.000 1.129 246 F HN -0.262 nan 8.300 nan 0.000 0.620 247 S N 1.066 116.921 115.700 0.258 0.000 2.078 247 S HA 0.257 4.727 4.470 -0.000 0.000 0.168 247 S C -2.016 172.691 174.600 0.179 0.000 1.542 247 S CA -0.913 57.399 58.200 0.187 0.000 1.223 247 S CB 0.543 63.841 63.200 0.163 0.000 1.152 247 S HN -0.106 nan 8.310 nan 0.000 0.452 248 P HA -0.104 nan 4.420 nan 0.000 0.216 248 P C 0.419 177.849 177.300 0.217 0.000 1.150 248 P CA 1.369 64.586 63.100 0.194 0.000 0.843 248 P CB 0.018 31.832 31.700 0.190 0.000 0.787 249 N N -1.327 117.491 118.700 0.196 0.000 2.230 249 N HA 0.055 4.794 4.740 -0.000 0.000 0.202 249 N C 1.418 177.026 175.510 0.164 0.000 1.119 249 N CA -0.421 52.751 53.050 0.202 0.000 0.851 249 N CB -0.237 38.352 38.487 0.170 0.000 0.990 249 N HN -0.030 nan 8.380 nan 0.000 0.497 250 L N 0.778 122.092 121.223 0.152 0.000 2.064 250 L HA -0.163 4.177 4.340 -0.000 0.000 0.216 250 L C 0.983 177.924 176.870 0.120 0.000 1.077 250 L CA 2.017 56.930 54.840 0.122 0.000 0.766 250 L CB -0.374 41.759 42.059 0.122 0.000 0.890 250 L HN 0.342 nan 8.230 nan 0.000 0.435 251 L N -0.844 120.476 121.223 0.161 0.000 2.818 251 L HA 0.283 4.623 4.340 -0.000 0.000 0.243 251 L C 0.596 177.598 176.870 0.220 0.000 1.185 251 L CA -0.115 54.830 54.840 0.175 0.000 0.988 251 L CB 0.279 42.465 42.059 0.211 0.000 1.292 251 L HN 0.225 nan 8.230 nan 0.000 0.519 252 G N -0.792 108.135 108.800 0.212 0.000 2.478 252 G HA2 0.204 4.164 3.960 -0.000 0.000 0.317 252 G HA3 0.204 4.164 3.960 -0.000 0.000 0.317 252 G C -1.127 173.907 174.900 0.222 0.000 1.259 252 G CA -0.325 44.924 45.100 0.248 0.000 0.933 252 G HN -0.104 nan 8.290 nan 0.000 0.478 253 D N 3.448 123.983 120.400 0.224 0.000 2.434 253 D HA 0.047 4.687 4.640 -0.000 0.000 0.252 253 D C -0.599 175.832 176.300 0.218 0.000 1.185 253 D CA -1.465 52.648 54.000 0.189 0.000 0.886 253 D CB 1.960 42.874 40.800 0.189 0.000 1.148 253 D HN 0.155 nan 8.370 nan 0.000 0.483 254 P HA -0.166 nan 4.420 nan 0.000 0.218 254 P C 1.036 178.414 177.300 0.130 0.000 1.149 254 P CA 0.745 63.837 63.100 -0.013 0.000 0.817 254 P CB 0.437 32.075 31.700 -0.102 0.000 0.785 255 E N 0.627 120.905 120.200 0.131 0.000 2.331 255 E HA -0.175 4.174 4.350 -0.000 0.000 0.199 255 E C 1.318 178.038 176.600 0.199 0.000 1.008 255 E CA 0.799 57.277 56.400 0.130 0.000 0.843 255 E CB -1.099 28.655 29.700 0.091 0.000 0.761 255 E HN 0.072 nan 8.360 nan 0.000 0.507 256 N N -0.850 118.029 118.700 0.299 0.000 2.346 256 N HA 0.073 4.813 4.740 -0.000 0.000 0.225 256 N C -0.685 175.070 175.510 0.408 0.000 1.144 256 N CA 0.047 53.269 53.050 0.287 0.000 0.837 256 N CB -0.064 38.577 38.487 0.256 0.000 1.069 256 N HN 0.067 nan 8.380 nan 0.000 0.487 257 F N -1.132 118.914 119.950 0.160 0.000 2.688 257 F HA 0.335 4.862 4.527 -0.000 0.000 0.310 257 F C 0.311 176.196 175.800 0.142 0.000 1.098 257 F CA -0.133 58.010 58.000 0.239 0.000 1.228 257 F CB 0.613 39.717 39.000 0.173 0.000 1.042 257 F HN -0.221 nan 8.300 nan 0.000 0.557 258 T N 2.272 116.910 114.554 0.139 0.000 2.770 258 T HA 0.323 4.672 4.350 -0.000 0.000 0.283 258 T C -2.573 171.898 174.700 -0.381 0.000 0.988 258 T CA -1.679 60.360 62.100 -0.102 0.000 0.957 258 T CB 1.655 70.510 68.868 -0.022 0.000 0.930 258 T HN -0.295 nan 8.240 nan 0.000 0.443 259 P HA 0.112 nan 4.420 nan 0.000 0.263 259 P C -0.362 176.708 177.300 -0.384 0.000 1.175 259 P CA -0.138 62.437 63.100 -0.876 0.000 0.761 259 P CB 0.289 31.512 31.700 -0.796 0.000 0.794 260 A N 3.406 126.031 122.820 -0.325 0.000 2.587 260 A HA 0.090 4.410 4.320 -0.000 0.000 0.235 260 A C 0.533 177.878 177.584 -0.399 0.000 1.044 260 A CA 0.696 52.459 52.037 -0.456 0.000 0.754 260 A CB -0.717 17.697 19.000 -0.977 0.000 0.968 260 A HN 0.656 nan 8.150 nan 0.000 0.509 261 N N 2.141 120.645 118.700 -0.328 0.000 2.571 261 N HA 0.427 5.167 4.740 -0.000 0.000 0.286 261 N C -2.675 172.795 175.510 -0.066 0.000 1.138 261 N CA -1.728 51.205 53.050 -0.195 0.000 0.859 261 N CB 1.838 40.289 38.487 -0.060 0.000 1.414 261 N HN 0.079 nan 8.380 nan 0.000 0.529 262 P HA 0.019 nan 4.420 nan 0.000 0.236 262 P C 0.257 177.743 177.300 0.310 0.000 1.172 262 P CA 0.622 63.730 63.100 0.013 0.000 0.759 262 P CB 0.250 31.851 31.700 -0.165 0.000 0.843 263 L N -1.995 119.347 121.223 0.198 0.000 2.769 263 L HA 0.146 4.486 4.340 -0.000 0.000 0.240 263 L C 0.147 177.086 176.870 0.115 0.000 1.163 263 L CA 0.253 55.180 54.840 0.145 0.000 0.962 263 L CB 0.441 42.536 42.059 0.060 0.000 1.258 263 L HN -0.291 nan 8.230 nan 0.000 0.513 264 V N -0.401 119.621 119.914 0.181 0.000 2.516 264 V HA 0.222 4.342 4.120 -0.000 0.000 0.271 264 V C 0.038 176.030 176.094 -0.170 0.000 0.992 264 V CA -0.681 61.630 62.300 0.018 0.000 0.857 264 V CB 1.559 33.395 31.823 0.022 0.000 1.047 264 V HN 0.339 nan 8.190 nan 0.000 0.455 265 T N 3.177 117.401 114.554 -0.549 0.000 2.761 265 T HA 0.573 4.922 4.350 -0.000 0.000 0.296 265 T C -2.137 172.128 174.700 -0.725 0.000 0.934 265 T CA -1.423 59.890 62.100 -1.311 0.000 1.091 265 T CB 1.295 69.457 68.868 -1.177 0.000 0.896 265 T HN 0.351 nan 8.240 nan 0.000 0.515 266 P HA 0.358 nan 4.420 nan 0.000 0.272 266 P C -2.574 174.531 177.300 -0.325 0.000 1.240 266 P CA -1.301 61.589 63.100 -0.351 0.000 0.791 266 P CB -0.287 31.286 31.700 -0.211 0.000 0.978 267 P HA 0.289 nan 4.420 nan 0.000 0.286 267 P C -1.202 175.897 177.300 -0.335 0.000 1.261 267 P CA -0.369 62.499 63.100 -0.387 0.000 0.821 267 P CB 0.209 31.538 31.700 -0.618 0.000 1.013 268 H N -0.035 118.998 119.070 -0.062 0.000 3.025 268 H HA -0.104 4.452 4.556 -0.000 0.000 0.350 268 H C -0.532 174.755 175.328 -0.068 0.000 1.201 268 H CA -0.538 55.480 56.048 -0.049 0.000 1.164 268 H CB -1.936 27.803 29.762 -0.038 0.000 1.593 268 H HN 0.355 nan 8.280 nan 0.000 0.420 269 I N 3.153 123.740 120.570 0.030 0.000 2.312 269 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 269 I C 0.466 176.497 176.117 -0.144 0.000 1.031 269 I CA 0.208 61.495 61.300 -0.021 0.000 1.293 269 I CB 0.744 38.749 38.000 0.007 0.000 1.403 269 I HN 0.339 nan 8.210 nan 0.000 0.484 270 K N 7.700 127.979 120.400 -0.202 0.000 2.525 270 K HA 0.637 4.957 4.320 -0.000 0.000 0.254 270 K C -3.002 173.389 176.600 -0.348 0.000 0.934 270 K CA -1.598 54.409 56.287 -0.465 0.000 0.802 270 K CB 2.083 34.355 32.500 -0.379 0.000 1.295 270 K HN 0.140 nan 8.250 nan 0.000 0.433 271 P HA 0.035 nan 4.420 nan 0.000 0.274 271 P C -0.631 176.408 177.300 -0.435 0.000 1.260 271 P CA -0.292 62.567 63.100 -0.402 0.000 0.793 271 P CB 0.473 31.896 31.700 -0.460 0.000 1.048 272 E N 0.239 120.045 120.200 -0.657 0.000 2.436 272 E HA -0.083 4.266 4.350 -0.000 0.000 0.262 272 E C 1.698 177.910 176.600 -0.648 0.000 1.063 272 E CA 0.068 56.000 56.400 -0.780 0.000 0.944 272 E CB 0.107 28.978 29.700 -1.381 0.000 0.950 272 E HN 0.640 nan 8.360 nan 0.000 0.444 273 W N 3.942 125.001 121.300 -0.403 0.000 2.304 273 W HA -0.319 4.341 4.660 -0.000 0.000 0.315 273 W C 1.432 177.903 176.519 -0.080 0.000 1.233 273 W CA 1.521 58.767 57.345 -0.164 0.000 1.261 273 W CB -1.314 28.135 29.460 -0.019 0.000 1.150 273 W HN 0.638 nan 8.180 nan 0.000 0.494 274 Y N -2.004 117.701 120.300 -0.992 0.000 2.716 274 Y HA 0.085 4.635 4.550 -0.000 0.000 0.302 274 Y C 1.412 177.144 175.900 -0.279 0.000 1.160 274 Y CA 0.502 58.048 58.100 -0.923 0.000 1.362 274 Y CB -1.792 35.428 38.460 -2.067 0.000 0.988 274 Y HN -0.134 nan 8.280 nan 0.000 0.546 275 F N -0.960 118.772 119.950 -0.364 0.000 2.711 275 F HA 0.205 4.732 4.527 -0.000 0.000 0.296 275 F C 1.862 177.530 175.800 -0.220 0.000 1.096 275 F CA -0.399 57.469 58.000 -0.221 0.000 1.280 275 F CB -0.146 38.656 39.000 -0.331 0.000 1.060 275 F HN -0.020 nan 8.300 nan 0.000 0.608 276 L N 0.217 121.488 121.223 0.080 0.000 1.991 276 L HA -0.332 4.008 4.340 -0.000 0.000 0.221 276 L C 2.657 179.542 176.870 0.024 0.000 1.079 276 L CA 2.331 57.220 54.840 0.083 0.000 0.778 276 L CB -1.329 40.807 42.059 0.129 0.000 0.893 276 L HN 0.309 nan 8.230 nan 0.000 0.437 277 F N 0.515 120.478 119.950 0.022 0.000 2.141 277 F HA -0.297 4.230 4.527 -0.000 0.000 0.300 277 F C 2.244 177.993 175.800 -0.086 0.000 1.079 277 F CA 1.348 59.309 58.000 -0.065 0.000 1.264 277 F CB -0.927 37.982 39.000 -0.151 0.000 1.011 277 F HN -0.010 nan 8.300 nan 0.000 0.487 278 A N -0.884 121.119 122.820 -1.361 0.000 1.984 278 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 278 A C 2.049 179.408 177.584 -0.374 0.000 1.173 278 A CA 0.690 52.150 52.037 -0.962 0.000 0.673 278 A CB -1.474 16.848 19.000 -1.130 0.000 0.830 278 A HN 0.589 nan 8.150 nan 0.000 0.453 279 Y N 1.105 121.200 120.300 -0.342 0.000 2.256 279 Y HA -0.146 4.404 4.550 -0.000 0.000 0.288 279 Y C 2.474 178.279 175.900 -0.159 0.000 1.155 279 Y CA 0.969 58.956 58.100 -0.189 0.000 1.203 279 Y CB -0.410 37.965 38.460 -0.141 0.000 0.980 279 Y HN 0.330 nan 8.280 nan 0.000 0.530 280 A N 0.650 123.375 122.820 -0.158 0.000 1.825 280 A HA -0.167 4.153 4.320 -0.000 0.000 0.214 280 A C 2.205 179.672 177.584 -0.195 0.000 1.206 280 A CA 1.946 53.879 52.037 -0.173 0.000 0.609 280 A CB -1.255 17.695 19.000 -0.083 0.000 0.851 280 A HN 0.467 nan 8.150 nan 0.000 0.445 281 I N 0.445 120.926 120.570 -0.148 0.000 2.761 281 I HA -0.213 3.957 4.170 -0.000 0.000 0.266 281 I C 2.260 178.301 176.117 -0.127 0.000 1.239 281 I CA 0.563 61.811 61.300 -0.087 0.000 1.451 281 I CB -0.317 37.676 38.000 -0.011 0.000 1.096 281 I HN 0.392 nan 8.210 nan 0.000 0.465 282 L N 2.128 123.222 121.223 -0.214 0.000 2.102 282 L HA -0.083 4.257 4.340 -0.000 0.000 0.202 282 L C 2.377 179.102 176.870 -0.241 0.000 1.076 282 L CA 1.628 56.334 54.840 -0.224 0.000 0.761 282 L CB -0.463 41.426 42.059 -0.282 0.000 0.921 282 L HN 0.363 nan 8.230 nan 0.000 0.444 283 R N -0.413 119.891 120.500 -0.327 0.000 2.449 283 R HA 0.079 4.419 4.340 -0.000 0.000 0.262 283 R C 1.603 177.799 176.300 -0.173 0.000 1.006 283 R CA 0.636 56.577 56.100 -0.265 0.000 1.104 283 R CB -0.274 29.816 30.300 -0.350 0.000 1.206 283 R HN 0.377 nan 8.270 nan 0.000 0.538 284 S N 0.654 116.266 115.700 -0.146 0.000 2.371 284 S HA -0.009 4.461 4.470 -0.000 0.000 0.221 284 S C 1.107 175.654 174.600 -0.089 0.000 1.036 284 S CA -0.034 58.105 58.200 -0.102 0.000 0.965 284 S CB -0.124 63.029 63.200 -0.078 0.000 0.845 284 S HN 0.453 nan 8.310 nan 0.000 0.475 285 I N 3.379 123.892 120.570 -0.096 0.000 2.315 285 I HA 0.341 4.511 4.170 -0.000 0.000 0.291 285 I C -2.095 173.976 176.117 -0.077 0.000 1.006 285 I CA -2.485 58.765 61.300 -0.084 0.000 1.265 285 I CB 1.988 39.933 38.000 -0.093 0.000 1.387 285 I HN -0.005 nan 8.210 nan 0.000 0.475 286 P HA -0.170 nan 4.420 nan 0.000 0.215 286 P C 0.013 177.286 177.300 -0.046 0.000 1.157 286 P CA 1.111 64.181 63.100 -0.051 0.000 0.874 286 P CB -0.047 31.629 31.700 -0.040 0.000 0.790 287 N N 0.429 119.103 118.700 -0.044 0.000 2.396 287 N HA -0.091 4.649 4.740 -0.000 0.000 0.287 287 N C 0.973 176.457 175.510 -0.043 0.000 1.316 287 N CA -0.081 52.945 53.050 -0.039 0.000 0.972 287 N CB 0.120 38.583 38.487 -0.040 0.000 1.341 287 N HN 0.005 nan 8.380 nan 0.000 0.487 288 K N 1.950 122.329 120.400 -0.035 0.000 2.117 288 K HA -0.275 4.045 4.320 -0.000 0.000 0.215 288 K C 1.708 178.285 176.600 -0.038 0.000 1.053 288 K CA 1.590 57.857 56.287 -0.034 0.000 0.935 288 K CB -0.184 32.306 32.500 -0.018 0.000 0.719 288 K HN 0.532 nan 8.250 nan 0.000 0.460 289 L N 0.577 121.776 121.223 -0.040 0.000 1.943 289 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 289 L C 2.314 179.154 176.870 -0.050 0.000 1.074 289 L CA 2.462 57.275 54.840 -0.046 0.000 0.759 289 L CB -1.323 40.703 42.059 -0.055 0.000 0.888 289 L HN 0.274 nan 8.230 nan 0.000 0.433 290 G N -1.170 107.597 108.800 -0.056 0.000 2.545 290 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.222 290 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.222 290 G C 1.505 176.362 174.900 -0.072 0.000 1.126 290 G CA 0.949 46.010 45.100 -0.066 0.000 0.754 290 G HN 0.705 nan 8.290 nan 0.000 0.583 291 G N 0.390 109.148 108.800 -0.070 0.000 2.491 291 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 291 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 291 G C 1.800 176.661 174.900 -0.064 0.000 1.180 291 G CA 1.359 46.411 45.100 -0.080 0.000 0.774 291 G HN 0.353 nan 8.290 nan 0.000 0.562 292 V N 1.255 121.144 119.914 -0.042 0.000 2.255 292 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 292 V C 2.933 179.018 176.094 -0.014 0.000 1.051 292 V CA 1.418 63.709 62.300 -0.016 0.000 1.018 292 V CB -0.469 31.358 31.823 0.006 0.000 0.641 292 V HN 0.251 nan 8.190 nan 0.000 0.445 293 L N 0.096 121.303 121.223 -0.026 0.000 2.013 293 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 293 L C 2.777 179.641 176.870 -0.009 0.000 1.073 293 L CA 2.646 57.475 54.840 -0.019 0.000 0.753 293 L CB -2.006 40.030 42.059 -0.038 0.000 0.890 293 L HN 0.426 nan 8.230 nan 0.000 0.432 294 A N -0.066 122.723 122.820 -0.052 0.000 1.883 294 A HA -0.244 4.075 4.320 -0.000 0.000 0.217 294 A C 2.322 179.947 177.584 0.069 0.000 1.186 294 A CA 1.917 53.917 52.037 -0.063 0.000 0.624 294 A CB -0.801 18.128 19.000 -0.119 0.000 0.822 294 A HN 0.362 nan 8.150 nan 0.000 0.444 295 L N -0.143 121.088 121.223 0.013 0.000 1.989 295 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 295 L C 2.691 179.597 176.870 0.059 0.000 1.071 295 L CA 2.517 57.361 54.840 0.006 0.000 0.749 295 L CB -1.041 41.001 42.059 -0.029 0.000 0.890 295 L HN 0.358 nan 8.230 nan 0.000 0.431 296 A N -0.423 122.433 122.820 0.061 0.000 1.883 296 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 296 A C 2.427 180.092 177.584 0.135 0.000 1.186 296 A CA 2.192 54.275 52.037 0.077 0.000 0.624 296 A CB -1.326 17.705 19.000 0.052 0.000 0.822 296 A HN 0.637 nan 8.150 nan 0.000 0.444 297 A N 0.221 123.154 122.820 0.188 0.000 2.015 297 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 297 A C 2.397 180.225 177.584 0.406 0.000 1.163 297 A CA 1.973 54.195 52.037 0.308 0.000 0.646 297 A CB -0.922 18.299 19.000 0.368 0.000 0.806 297 A HN 1.027 nan 8.150 nan 0.000 0.448 298 S N -0.571 115.385 115.700 0.426 0.000 2.419 298 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 298 S C 1.571 176.328 174.600 0.262 0.000 1.019 298 S CA 1.675 60.092 58.200 0.360 0.000 0.982 298 S CB -0.536 62.791 63.200 0.212 0.000 0.789 298 S HN 0.277 nan 8.310 nan 0.000 0.490 299 V N 0.531 120.558 119.914 0.188 0.000 2.627 299 V HA 0.192 4.312 4.120 -0.000 0.000 0.239 299 V C 2.182 178.280 176.094 0.006 0.000 1.077 299 V CA 0.418 62.783 62.300 0.109 0.000 1.103 299 V CB -0.722 31.156 31.823 0.091 0.000 0.802 299 V HN 0.311 nan 8.190 nan 0.000 0.482 300 L N 0.252 121.504 121.223 0.049 0.000 2.270 300 L HA -0.177 4.163 4.340 -0.000 0.000 0.217 300 L C 2.179 179.091 176.870 0.071 0.000 1.107 300 L CA 1.531 56.412 54.840 0.067 0.000 0.772 300 L CB -1.102 41.069 42.059 0.186 0.000 0.902 300 L HN 0.333 nan 8.230 nan 0.000 0.439 301 I N -0.897 119.717 120.570 0.072 0.000 2.335 301 I HA -0.289 3.880 4.170 -0.000 0.000 0.251 301 I C 2.243 178.356 176.117 -0.007 0.000 1.129 301 I CA 1.341 62.667 61.300 0.043 0.000 1.402 301 I CB -0.226 37.751 38.000 -0.037 0.000 1.069 301 I HN 0.201 nan 8.210 nan 0.000 0.424 302 L N -0.969 120.215 121.223 -0.066 0.000 2.129 302 L HA -0.263 4.076 4.340 -0.000 0.000 0.212 302 L C 2.240 179.145 176.870 0.059 0.000 1.087 302 L CA 1.189 56.005 54.840 -0.041 0.000 0.757 302 L CB -0.764 41.154 42.059 -0.235 0.000 0.896 302 L HN 0.188 nan 8.230 nan 0.000 0.434 303 F N -0.826 119.156 119.950 0.053 0.000 2.365 303 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 303 F C 2.020 177.707 175.800 -0.189 0.000 1.090 303 F CA 0.861 58.858 58.000 -0.005 0.000 1.408 303 F CB -0.377 38.597 39.000 -0.044 0.000 1.060 303 F HN -0.005 nan 8.300 nan 0.000 0.534 304 L N -0.803 120.414 121.223 -0.010 0.000 2.375 304 L HA -0.037 4.303 4.340 -0.000 0.000 0.215 304 L C 2.229 178.957 176.870 -0.235 0.000 1.108 304 L CA 0.528 55.261 54.840 -0.179 0.000 0.830 304 L CB -0.702 41.336 42.059 -0.035 0.000 0.959 304 L HN -0.031 nan 8.230 nan 0.000 0.457 305 I N 0.821 121.261 120.570 -0.216 0.000 2.147 305 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 305 I C -0.205 175.574 176.117 -0.563 0.000 1.059 305 I CA 1.979 63.028 61.300 -0.419 0.000 1.320 305 I CB -2.440 35.221 38.000 -0.565 0.000 1.021 305 I HN 0.220 nan 8.210 nan 0.000 0.415 306 P HA -0.133 nan 4.420 nan 0.000 0.223 306 P C 1.359 178.788 177.300 0.216 0.000 1.144 306 P CA 1.176 64.136 63.100 -0.233 0.000 0.783 306 P CB -0.096 31.501 31.700 -0.171 0.000 0.771 307 F N -1.988 117.915 119.950 -0.079 0.000 2.727 307 F HA 0.241 4.768 4.527 -0.000 0.000 0.302 307 F C 1.397 177.180 175.800 -0.028 0.000 1.097 307 F CA -0.139 57.846 58.000 -0.025 0.000 1.330 307 F CB -0.749 38.249 39.000 -0.003 0.000 1.084 307 F HN -0.096 nan 8.300 nan 0.000 0.578 308 L N -0.832 120.451 121.223 0.100 0.000 2.910 308 L HA 0.190 4.530 4.340 -0.000 0.000 0.252 308 L C -0.183 176.693 176.870 0.009 0.000 1.195 308 L CA -0.140 54.721 54.840 0.035 0.000 1.003 308 L CB -0.311 41.735 42.059 -0.022 0.000 1.328 308 L HN -0.028 nan 8.230 nan 0.000 0.540 309 H N 0.910 119.963 119.070 -0.027 0.000 2.652 309 H HA 0.238 4.794 4.556 -0.000 0.000 0.298 309 H C 0.651 175.978 175.328 -0.003 0.000 1.076 309 H CA -0.086 55.956 56.048 -0.011 0.000 1.360 309 H CB 0.853 30.657 29.762 0.070 0.000 1.421 309 H HN -0.121 nan 8.280 nan 0.000 0.464 310 K N 2.692 122.849 120.400 -0.405 0.000 2.436 310 K HA 0.065 4.385 4.320 -0.000 0.000 0.198 310 K C 0.596 177.028 176.600 -0.279 0.000 1.174 310 K CA -0.051 56.104 56.287 -0.220 0.000 0.951 310 K CB 0.337 32.770 32.500 -0.112 0.000 1.040 310 K HN 0.480 nan 8.250 nan 0.000 0.536 311 S N 2.155 117.555 115.700 -0.499 0.000 2.558 311 S HA -0.035 4.435 4.470 -0.000 0.000 0.293 311 S C 1.059 175.602 174.600 -0.095 0.000 1.292 311 S CA 0.038 58.079 58.200 -0.266 0.000 1.063 311 S CB 0.427 63.468 63.200 -0.264 0.000 0.831 311 S HN 0.016 nan 8.310 nan 0.000 0.499 312 K N 2.842 123.205 120.400 -0.062 0.000 2.555 312 K HA 0.068 4.388 4.320 -0.000 0.000 0.193 312 K C 0.392 176.976 176.600 -0.027 0.000 1.032 312 K CA 0.778 57.011 56.287 -0.092 0.000 1.004 312 K CB -0.137 32.207 32.500 -0.260 0.000 0.804 312 K HN 0.667 nan 8.250 nan 0.000 0.496 313 Q N -0.317 119.500 119.800 0.028 0.000 2.348 313 Q HA 0.313 4.653 4.340 -0.000 0.000 0.271 313 Q C 0.760 176.796 176.000 0.060 0.000 1.067 313 Q CA -0.504 55.322 55.803 0.039 0.000 0.839 313 Q CB 2.562 31.337 28.738 0.061 0.000 1.354 313 Q HN -0.070 nan 8.270 nan 0.000 0.447 314 R N 0.551 121.024 120.500 -0.044 0.000 2.052 314 R HA -0.025 4.315 4.340 -0.000 0.000 0.224 314 R C 0.990 177.139 176.300 -0.252 0.000 1.165 314 R CA 1.699 57.691 56.100 -0.180 0.000 0.939 314 R CB -0.233 29.916 30.300 -0.251 0.000 0.834 314 R HN 0.832 nan 8.270 nan 0.000 0.435 315 T N -1.397 112.989 114.554 -0.279 0.000 2.689 315 T HA 0.138 4.488 4.350 -0.000 0.000 0.308 315 T C 0.784 175.165 174.700 -0.530 0.000 1.021 315 T CA -0.397 61.438 62.100 -0.443 0.000 0.973 315 T CB 0.718 69.384 68.868 -0.336 0.000 1.113 315 T HN 0.099 nan 8.240 nan 0.000 0.522 316 M N 0.820 119.963 119.600 -0.761 0.000 3.114 316 M HA 0.235 4.715 4.480 -0.000 0.000 0.386 316 M C 1.165 177.230 176.300 -0.392 0.000 1.417 316 M CA -0.359 54.587 55.300 -0.589 0.000 0.785 316 M CB -0.493 31.547 32.600 -0.933 0.000 1.413 316 M HN 0.786 nan 8.290 nan 0.000 0.498 317 T N 0.107 114.361 114.554 -0.501 0.000 2.737 317 T HA 0.007 4.357 4.350 -0.000 0.000 0.265 317 T C 0.762 175.254 174.700 -0.346 0.000 1.038 317 T CA 1.451 63.243 62.100 -0.514 0.000 1.144 317 T CB -0.099 68.236 68.868 -0.888 0.000 0.866 317 T HN 0.286 nan 8.240 nan 0.000 0.434 318 F N 1.779 121.716 119.950 -0.022 0.000 2.898 318 F HA 0.402 4.929 4.527 -0.000 0.000 0.290 318 F C 0.971 176.777 175.800 0.009 0.000 1.195 318 F CA -0.624 57.379 58.000 0.005 0.000 1.387 318 F CB -0.291 38.714 39.000 0.008 0.000 0.976 318 F HN -0.219 nan 8.300 nan 0.000 0.510 319 R N 1.144 121.707 120.500 0.105 0.000 2.674 319 R HA 0.179 4.519 4.340 -0.000 0.000 0.270 319 R C -2.008 174.366 176.300 0.124 0.000 1.492 319 R CA -1.104 55.054 56.100 0.097 0.000 1.624 319 R CB 0.475 30.797 30.300 0.037 0.000 1.307 319 R HN 0.024 nan 8.270 nan 0.000 0.683 320 P HA -0.246 nan 4.420 nan 0.000 0.218 320 P C 1.362 178.741 177.300 0.132 0.000 1.152 320 P CA 1.266 64.443 63.100 0.129 0.000 0.857 320 P CB 0.425 32.191 31.700 0.109 0.000 0.787 321 L N 0.427 121.720 121.223 0.117 0.000 1.937 321 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 321 L C 2.939 179.895 176.870 0.143 0.000 1.077 321 L CA 2.599 57.503 54.840 0.107 0.000 0.758 321 L CB -1.597 40.513 42.059 0.085 0.000 0.888 321 L HN 0.092 nan 8.230 nan 0.000 0.433 322 S N -0.954 114.864 115.700 0.195 0.000 2.440 322 S HA -0.313 4.157 4.470 -0.000 0.000 0.240 322 S C 1.801 176.605 174.600 0.341 0.000 1.014 322 S CA 1.536 59.935 58.200 0.333 0.000 0.980 322 S CB -0.523 62.949 63.200 0.452 0.000 0.775 322 S HN 0.410 nan 8.310 nan 0.000 0.499 323 Q N 1.199 121.163 119.800 0.272 0.000 2.084 323 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 323 Q C 2.466 178.605 176.000 0.231 0.000 0.978 323 Q CA 2.072 58.015 55.803 0.233 0.000 0.844 323 Q CB -0.441 28.438 28.738 0.235 0.000 0.898 323 Q HN 0.933 nan 8.270 nan 0.000 0.426 324 T N -1.419 113.261 114.554 0.210 0.000 2.857 324 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 324 T C 1.846 176.606 174.700 0.101 0.000 1.048 324 T CA 0.523 62.746 62.100 0.205 0.000 1.139 324 T CB -0.374 68.569 68.868 0.125 0.000 0.874 324 T HN 0.237 nan 8.240 nan 0.000 0.455 325 L N -0.446 120.790 121.223 0.022 0.000 2.013 325 L HA -0.026 4.314 4.340 -0.000 0.000 0.212 325 L C 2.446 179.192 176.870 -0.207 0.000 1.073 325 L CA 2.053 56.784 54.840 -0.181 0.000 0.753 325 L CB -0.551 41.301 42.059 -0.344 0.000 0.890 325 L HN 0.268 nan 8.230 nan 0.000 0.432 326 F N -0.196 119.620 119.950 -0.224 0.000 2.043 326 F HA -0.304 4.223 4.527 -0.000 0.000 0.297 326 F C 2.010 177.552 175.800 -0.430 0.000 1.121 326 F CA 2.032 59.781 58.000 -0.417 0.000 1.199 326 F CB -0.734 37.553 39.000 -1.189 0.000 0.968 326 F HN 0.049 nan 8.300 nan 0.000 0.478 327 W N -0.201 121.056 121.300 -0.072 0.000 2.374 327 W HA -0.150 4.510 4.660 -0.000 0.000 0.288 327 W C 2.175 178.585 176.519 -0.182 0.000 1.218 327 W CA 0.541 57.802 57.345 -0.141 0.000 1.245 327 W CB -0.671 28.792 29.460 0.005 0.000 1.126 327 W HN 0.102 nan 8.180 nan 0.000 0.545 328 L N 0.107 121.357 121.223 0.044 0.000 2.131 328 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 328 L C 2.174 178.980 176.870 -0.106 0.000 1.092 328 L CA 1.515 56.340 54.840 -0.024 0.000 0.759 328 L CB -0.979 41.042 42.059 -0.063 0.000 0.903 328 L HN 0.053 nan 8.230 nan 0.000 0.435 329 L N -1.077 120.010 121.223 -0.227 0.000 2.023 329 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 329 L C 2.624 179.352 176.870 -0.238 0.000 1.073 329 L CA 2.096 56.784 54.840 -0.253 0.000 0.745 329 L CB -0.967 40.887 42.059 -0.342 0.000 0.900 329 L HN 0.247 nan 8.230 nan 0.000 0.435 330 V N -0.892 118.794 119.914 -0.380 0.000 2.252 330 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 330 V C 2.544 178.579 176.094 -0.098 0.000 1.056 330 V CA 2.046 64.185 62.300 -0.268 0.000 1.022 330 V CB -1.994 29.689 31.823 -0.232 0.000 0.641 330 V HN 0.513 nan 8.190 nan 0.000 0.445 331 A N 0.719 123.522 122.820 -0.029 0.000 1.927 331 A HA -0.395 3.924 4.320 -0.000 0.000 0.220 331 A C 2.232 179.815 177.584 -0.002 0.000 1.185 331 A CA 2.826 54.865 52.037 0.004 0.000 0.639 331 A CB -1.454 17.558 19.000 0.020 0.000 0.820 331 A HN 0.835 nan 8.150 nan 0.000 0.451 332 N N -0.769 117.923 118.700 -0.014 0.000 2.084 332 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 332 N C 1.690 177.216 175.510 0.026 0.000 1.030 332 N CA 1.339 54.402 53.050 0.023 0.000 0.849 332 N CB -0.135 38.370 38.487 0.030 0.000 1.012 332 N HN 0.315 nan 8.380 nan 0.000 0.423 333 L N 0.840 122.047 121.223 -0.027 0.000 2.017 333 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 333 L C 2.405 179.261 176.870 -0.022 0.000 1.073 333 L CA 1.055 55.847 54.840 -0.081 0.000 0.745 333 L CB -1.677 40.246 42.059 -0.227 0.000 0.894 333 L HN 0.387 nan 8.230 nan 0.000 0.432 334 L N 0.102 121.314 121.223 -0.019 0.000 2.043 334 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 334 L C 2.466 179.393 176.870 0.096 0.000 1.075 334 L CA 1.714 56.570 54.840 0.026 0.000 0.752 334 L CB -0.550 41.515 42.059 0.009 0.000 0.891 334 L HN 0.118 nan 8.230 nan 0.000 0.432 335 I N -1.429 119.206 120.570 0.109 0.000 2.179 335 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 335 I C 2.420 178.689 176.117 0.253 0.000 1.088 335 I CA 1.191 62.627 61.300 0.227 0.000 1.357 335 I CB -0.276 37.847 38.000 0.204 0.000 1.051 335 I HN 0.260 nan 8.210 nan 0.000 0.409 336 L N 0.119 121.426 121.223 0.141 0.000 2.081 336 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 336 L C 2.627 179.563 176.870 0.109 0.000 1.080 336 L CA 1.651 56.548 54.840 0.094 0.000 0.754 336 L CB -0.948 41.147 42.059 0.060 0.000 0.893 336 L HN 0.308 nan 8.230 nan 0.000 0.433 337 T N -1.173 113.476 114.554 0.159 0.000 2.622 337 T HA -0.275 4.075 4.350 -0.000 0.000 0.266 337 T C 1.237 176.035 174.700 0.162 0.000 1.047 337 T CA 1.877 64.086 62.100 0.181 0.000 1.159 337 T CB -0.455 68.531 68.868 0.197 0.000 0.863 337 T HN 0.525 nan 8.240 nan 0.000 0.422 338 W N 2.407 123.701 121.300 -0.010 0.000 2.292 338 W HA -0.211 4.449 4.660 -0.000 0.000 0.330 338 W C 1.791 178.234 176.519 -0.128 0.000 1.264 338 W CA 0.901 58.208 57.345 -0.063 0.000 1.235 338 W CB -0.979 28.449 29.460 -0.054 0.000 1.164 338 W HN 0.076 nan 8.180 nan 0.000 0.461 339 I N 1.549 121.866 120.570 -0.421 0.000 2.229 339 I HA -0.296 3.874 4.170 -0.000 0.000 0.250 339 I C 2.464 178.313 176.117 -0.446 0.000 1.096 339 I CA 2.083 62.964 61.300 -0.698 0.000 1.358 339 I CB -2.184 35.604 38.000 -0.354 0.000 1.047 339 I HN 0.354 nan 8.210 nan 0.000 0.422 340 G N 0.153 108.841 108.800 -0.187 0.000 2.422 340 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 340 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 340 G C 1.670 176.530 174.900 -0.067 0.000 1.140 340 G CA 0.974 46.056 45.100 -0.030 0.000 0.775 340 G HN 0.556 nan 8.290 nan 0.000 0.545 341 S N -0.708 114.900 115.700 -0.155 0.000 2.561 341 S HA 0.160 4.630 4.470 -0.000 0.000 0.225 341 S C 1.049 175.488 174.600 -0.267 0.000 0.977 341 S CA 0.141 58.251 58.200 -0.150 0.000 0.926 341 S CB 0.041 63.199 63.200 -0.070 0.000 0.769 341 S HN 0.261 nan 8.310 nan 0.000 0.533 342 Q N 2.023 121.538 119.800 -0.475 0.000 2.193 342 Q HA 0.513 4.853 4.340 -0.000 0.000 0.246 342 Q C -2.443 173.326 176.000 -0.385 0.000 0.959 342 Q CA -2.310 53.113 55.803 -0.633 0.000 0.904 342 Q CB 0.562 28.370 28.738 -1.551 0.000 1.238 342 Q HN 0.259 nan 8.270 nan 0.000 0.469 343 P HA 0.035 nan 4.420 nan 0.000 0.274 343 P C -0.038 177.281 177.300 0.030 0.000 1.260 343 P CA -0.219 62.823 63.100 -0.097 0.000 0.793 343 P CB 0.460 32.124 31.700 -0.060 0.000 1.048 344 V N -2.463 117.474 119.914 0.038 0.000 2.056 344 V HA 0.373 4.493 4.120 -0.000 0.000 0.267 344 V C 0.045 176.175 176.094 0.060 0.000 1.535 344 V CA -0.078 62.246 62.300 0.039 0.000 1.475 344 V CB -1.257 30.570 31.823 0.007 0.000 1.441 344 V HN 0.357 nan 8.190 nan 0.000 0.500 345 E N 1.025 121.294 120.200 0.115 0.000 2.288 345 E HA 0.323 4.673 4.350 -0.000 0.000 0.268 345 E C 0.522 177.095 176.600 -0.045 0.000 0.885 345 E CA -0.830 55.595 56.400 0.042 0.000 0.767 345 E CB 1.629 31.347 29.700 0.030 0.000 1.220 345 E HN 0.510 nan 8.360 nan 0.000 0.427 346 H N 3.846 122.851 119.070 -0.107 0.000 2.121 346 H HA -0.212 4.344 4.556 -0.000 0.000 0.237 346 H C -0.968 174.255 175.328 -0.175 0.000 1.154 346 H CA 3.253 59.226 56.048 -0.124 0.000 1.387 346 H CB -1.074 28.621 29.762 -0.112 0.000 1.669 346 H HN 0.455 nan 8.280 nan 0.000 0.672 347 P HA -0.183 nan 4.420 nan 0.000 0.216 347 P C 1.640 178.762 177.300 -0.297 0.000 1.150 347 P CA 1.770 64.696 63.100 -0.290 0.000 0.843 347 P CB -0.447 30.995 31.700 -0.430 0.000 0.787 348 F N 0.038 119.890 119.950 -0.165 0.000 2.059 348 F HA 0.019 4.546 4.527 -0.000 0.000 0.289 348 F C 2.774 178.440 175.800 -0.223 0.000 1.128 348 F CA -0.047 57.800 58.000 -0.253 0.000 1.181 348 F CB -1.912 36.911 39.000 -0.295 0.000 1.012 348 F HN -0.278 nan 8.300 nan 0.000 0.473 349 I N 0.532 121.108 120.570 0.009 0.000 2.231 349 I HA -0.383 3.787 4.170 -0.000 0.000 0.251 349 I C 2.179 178.245 176.117 -0.086 0.000 1.076 349 I CA 1.197 62.463 61.300 -0.057 0.000 1.347 349 I CB -0.559 37.398 38.000 -0.071 0.000 1.038 349 I HN 0.118 nan 8.210 nan 0.000 0.429 350 I N 0.612 121.099 120.570 -0.138 0.000 2.185 350 I HA -0.196 3.974 4.170 -0.000 0.000 0.235 350 I C 2.591 178.684 176.117 -0.040 0.000 1.069 350 I CA 1.530 62.764 61.300 -0.110 0.000 1.354 350 I CB -1.328 36.568 38.000 -0.174 0.000 1.093 350 I HN 0.155 nan 8.210 nan 0.000 0.411 351 I N 1.528 122.093 120.570 -0.008 0.000 2.290 351 I HA -0.298 3.872 4.170 -0.000 0.000 0.253 351 I C 2.620 178.763 176.117 0.043 0.000 1.112 351 I CA 1.603 62.944 61.300 0.067 0.000 1.377 351 I CB -0.956 37.143 38.000 0.165 0.000 1.060 351 I HN 0.339 nan 8.210 nan 0.000 0.428 352 G N 1.186 109.980 108.800 -0.010 0.000 2.575 352 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.215 352 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.215 352 G C 1.416 176.310 174.900 -0.010 0.000 1.262 352 G CA 0.810 45.891 45.100 -0.033 0.000 0.807 352 G HN 0.592 nan 8.290 nan 0.000 0.567 353 Q N -0.494 119.293 119.800 -0.022 0.000 2.368 353 Q HA -0.036 4.304 4.340 -0.000 0.000 0.210 353 Q C 2.370 178.380 176.000 0.016 0.000 0.982 353 Q CA 1.066 56.862 55.803 -0.012 0.000 0.884 353 Q CB -0.317 28.402 28.738 -0.031 0.000 0.933 353 Q HN 0.352 nan 8.270 nan 0.000 0.460 354 M N 1.177 120.791 119.600 0.023 0.000 2.073 354 M HA -0.001 4.479 4.480 -0.000 0.000 0.259 354 M C 2.470 178.810 176.300 0.066 0.000 1.079 354 M CA 1.586 56.910 55.300 0.039 0.000 1.131 354 M CB -1.297 31.326 32.600 0.038 0.000 1.316 354 M HN 0.380 nan 8.290 nan 0.000 0.415 355 A N 0.143 123.010 122.820 0.077 0.000 1.892 355 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 355 A C 2.505 180.170 177.584 0.136 0.000 1.188 355 A CA 2.709 54.806 52.037 0.100 0.000 0.631 355 A CB -1.226 17.836 19.000 0.104 0.000 0.822 355 A HN 0.542 nan 8.150 nan 0.000 0.447 356 S N -0.973 114.799 115.700 0.119 0.000 2.387 356 S HA -0.176 4.294 4.470 -0.000 0.000 0.230 356 S C 1.907 176.682 174.600 0.291 0.000 1.035 356 S CA 1.714 60.023 58.200 0.181 0.000 1.014 356 S CB -0.446 62.809 63.200 0.091 0.000 0.836 356 S HN 0.535 nan 8.310 nan 0.000 0.466 357 L N 2.062 123.389 121.223 0.173 0.000 2.109 357 L HA 0.083 4.423 4.340 -0.000 0.000 0.207 357 L C 2.430 179.406 176.870 0.177 0.000 1.086 357 L CA 2.305 57.239 54.840 0.157 0.000 0.760 357 L CB -0.918 41.184 42.059 0.070 0.000 0.910 357 L HN 0.506 nan 8.230 nan 0.000 0.437 358 S N -1.917 113.866 115.700 0.138 0.000 2.507 358 S HA -0.206 4.264 4.470 -0.000 0.000 0.235 358 S C 1.910 176.570 174.600 0.100 0.000 0.988 358 S CA 0.793 59.044 58.200 0.086 0.000 0.944 358 S CB -0.966 62.268 63.200 0.056 0.000 0.762 358 S HN 0.605 nan 8.310 nan 0.000 0.526 359 Y N 1.793 122.131 120.300 0.064 0.000 2.138 359 Y HA 0.153 4.703 4.550 -0.000 0.000 0.286 359 Y C 1.601 177.466 175.900 -0.059 0.000 1.115 359 Y CA 0.880 58.971 58.100 -0.015 0.000 1.105 359 Y CB -0.711 37.755 38.460 0.009 0.000 1.004 359 Y HN 0.216 nan 8.280 nan 0.000 0.494 360 F N 0.668 120.589 119.950 -0.049 0.000 2.333 360 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 360 F C 2.519 178.246 175.800 -0.121 0.000 1.083 360 F CA 1.691 59.611 58.000 -0.133 0.000 1.395 360 F CB -1.015 37.997 39.000 0.019 0.000 1.056 360 F HN 0.227 nan 8.300 nan 0.000 0.529 361 T N -1.969 112.618 114.554 0.055 0.000 2.809 361 T HA -0.070 4.280 4.350 -0.000 0.000 0.260 361 T C 2.061 176.706 174.700 -0.091 0.000 1.039 361 T CA 0.947 63.046 62.100 -0.001 0.000 1.141 361 T CB -0.779 68.091 68.868 0.003 0.000 0.869 361 T HN 0.257 nan 8.240 nan 0.000 0.437 362 I N 0.963 121.430 120.570 -0.171 0.000 2.335 362 I HA -0.100 4.070 4.170 -0.000 0.000 0.251 362 I C 2.437 178.415 176.117 -0.231 0.000 1.129 362 I CA 1.270 62.384 61.300 -0.310 0.000 1.402 362 I CB -0.385 37.378 38.000 -0.396 0.000 1.069 362 I HN 0.219 nan 8.210 nan 0.000 0.424 363 L N -0.719 120.398 121.223 -0.178 0.000 2.145 363 L HA -0.122 4.218 4.340 -0.000 0.000 0.201 363 L C 2.374 179.237 176.870 -0.011 0.000 1.075 363 L CA 0.652 55.462 54.840 -0.051 0.000 0.773 363 L CB -0.288 41.586 42.059 -0.308 0.000 0.936 363 L HN 0.155 nan 8.230 nan 0.000 0.451 364 L N -0.789 120.409 121.223 -0.041 0.000 2.044 364 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 364 L C 2.089 178.976 176.870 0.029 0.000 1.075 364 L CA 1.756 56.606 54.840 0.017 0.000 0.747 364 L CB -0.316 41.778 42.059 0.059 0.000 0.903 364 L HN 0.198 nan 8.230 nan 0.000 0.435 365 I N -2.798 117.780 120.570 0.013 0.000 3.565 365 I HA 0.035 4.205 4.170 -0.000 0.000 0.287 365 I C 1.841 177.958 176.117 0.000 0.000 1.193 365 I CA 0.764 62.071 61.300 0.012 0.000 1.402 365 I CB 0.030 38.036 38.000 0.009 0.000 1.284 365 I HN -0.090 nan 8.210 nan 0.000 0.454 366 L N 0.225 121.420 121.223 -0.045 0.000 1.950 366 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 366 L C 2.509 179.377 176.870 -0.003 0.000 1.079 366 L CA 1.951 56.745 54.840 -0.076 0.000 0.754 366 L CB -1.792 40.148 42.059 -0.198 0.000 0.889 366 L HN 0.154 nan 8.230 nan 0.000 0.433 367 F N 1.052 120.979 119.950 -0.038 0.000 2.050 367 F HA -0.255 4.272 4.527 -0.000 0.000 0.294 367 F C 0.074 175.853 175.800 -0.035 0.000 1.113 367 F CA 2.491 60.474 58.000 -0.027 0.000 1.225 367 F CB -2.508 36.470 39.000 -0.037 0.000 0.953 367 F HN 0.227 nan 8.300 nan 0.000 0.501 368 P HA -0.122 nan 4.420 nan 0.000 0.216 368 P C 1.511 178.837 177.300 0.043 0.000 1.150 368 P CA 2.219 65.358 63.100 0.063 0.000 0.837 368 P CB -0.296 31.431 31.700 0.046 0.000 0.786 369 T N 1.163 115.744 114.554 0.046 0.000 2.668 369 T HA -0.047 4.303 4.350 -0.000 0.000 0.262 369 T C 1.912 176.631 174.700 0.033 0.000 1.045 369 T CA 0.960 63.077 62.100 0.028 0.000 1.152 369 T CB -0.642 68.236 68.868 0.017 0.000 0.864 369 T HN -0.043 nan 8.240 nan 0.000 0.419 370 I N 1.893 122.490 120.570 0.046 0.000 2.623 370 I HA -0.113 4.057 4.170 -0.000 0.000 0.261 370 I C 2.592 178.746 176.117 0.062 0.000 1.204 370 I CA 0.957 62.289 61.300 0.054 0.000 1.444 370 I CB -1.913 36.128 38.000 0.068 0.000 1.094 370 I HN 0.301 nan 8.210 nan 0.000 0.451 371 G N 1.352 110.185 108.800 0.055 0.000 2.464 371 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.214 371 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.214 371 G C 1.743 176.638 174.900 -0.009 0.000 1.218 371 G CA 1.690 46.792 45.100 0.004 0.000 0.794 371 G HN 0.450 nan 8.290 nan 0.000 0.542 372 T N -0.179 114.372 114.554 -0.005 0.000 2.708 372 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 372 T C 2.444 177.157 174.700 0.022 0.000 1.037 372 T CA 1.338 63.440 62.100 0.004 0.000 1.146 372 T CB -0.508 68.363 68.868 0.005 0.000 0.865 372 T HN 0.140 nan 8.240 nan 0.000 0.435 373 L N 0.804 122.042 121.223 0.024 0.000 2.081 373 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 373 L C 2.805 179.696 176.870 0.035 0.000 1.080 373 L CA 2.139 56.995 54.840 0.027 0.000 0.754 373 L CB -0.439 41.635 42.059 0.025 0.000 0.893 373 L HN 0.407 nan 8.230 nan 0.000 0.433 374 E N -0.506 119.717 120.200 0.040 0.000 2.268 374 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 374 E C 1.751 178.388 176.600 0.062 0.000 0.995 374 E CA 0.851 57.281 56.400 0.050 0.000 0.836 374 E CB 0.167 29.899 29.700 0.053 0.000 0.763 374 E HN 0.562 nan 8.360 nan 0.000 0.491 375 N N 0.392 119.130 118.700 0.064 0.000 2.207 375 N HA -0.098 4.642 4.740 -0.000 0.000 0.182 375 N C 1.476 177.057 175.510 0.118 0.000 1.020 375 N CA 0.691 53.809 53.050 0.112 0.000 0.858 375 N CB 0.024 38.566 38.487 0.091 0.000 0.991 375 N HN 0.055 nan 8.380 nan 0.000 0.427 376 K N 1.270 121.714 120.400 0.072 0.000 2.032 376 K HA -0.031 4.289 4.320 -0.000 0.000 0.209 376 K C 1.973 178.589 176.600 0.028 0.000 1.048 376 K CA 0.885 57.202 56.287 0.051 0.000 0.927 376 K CB -0.524 31.996 32.500 0.033 0.000 0.712 376 K HN 0.297 nan 8.250 nan 0.000 0.441 377 M N 0.367 119.983 119.600 0.028 0.000 2.435 377 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 377 M C 1.692 177.987 176.300 -0.008 0.000 1.065 377 M CA 1.142 56.449 55.300 0.012 0.000 1.076 377 M CB -0.179 32.434 32.600 0.023 0.000 1.403 377 M HN 0.017 nan 8.290 nan 0.000 0.454 378 L N -0.429 120.791 121.223 -0.005 0.000 2.667 378 L HA 0.133 4.473 4.340 -0.000 0.000 0.232 378 L C 0.358 177.081 176.870 -0.245 0.000 1.138 378 L CA -0.209 54.585 54.840 -0.077 0.000 0.921 378 L CB 0.080 42.151 42.059 0.020 0.000 1.180 378 L HN 0.367 nan 8.230 nan 0.000 0.487 379 N N 0.324 118.932 118.700 -0.153 0.000 2.725 379 N HA -0.230 4.510 4.740 -0.000 0.000 0.256 379 N C -1.338 174.012 175.510 -0.266 0.000 1.087 379 N CA 0.631 53.573 53.050 -0.181 0.000 0.690 379 N CB -0.768 37.592 38.487 -0.212 0.000 0.891 379 N HN 0.154 nan 8.380 nan 0.000 0.553 380 Y N 0.000 120.299 120.300 -0.002 0.000 2.660 380 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 380 Y CA 0.000 58.099 58.100 -0.002 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