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 1bgy_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTNIRKSHPL MKIVNNAFID LPAPSNISSW WNFGSLLGIC LILQILTGLF DATA SEQUENCE LAMHYTSDTT TAFSSVTHIC RDVNYGWIIR YMHANGASMF FICLYMHVGR DATA SEQUENCE GLYYGSYTFL ETWNIGVILL LTVMATAFMG YVLPWGQMSF WGATVITNLL DATA SEQUENCE SAIPYIGTNL VEWIWGGFSV DKATLTRFFA FHFILPFIIM AIAMVHLLFL DATA SEQUENCE HETGSNNPTG ISSDVDKIPF HPYYTIKDIL GALLLILALM LLVLFAPDLL DATA SEQUENCE GDPDNYTPAN PLNTPPHIKP EWYFLFAYAI LRSIPNKLGG VLALAFSILI DATA SEQUENCE LALIPLLHTS KQRSMMFRPL SQCLFWALVA DLLTLTWIGG QPVEHPYITI DATA SEQUENCE GQLASVLYFL LILVLMPTAG TIENKLLKW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.255 176.300 -0.075 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.073 0.000 0.988 1 M CB 0.000 32.531 32.600 -0.115 0.000 1.302 2 T N 1.975 116.536 114.554 0.011 0.000 2.952 2 T HA 0.462 4.812 4.350 -0.000 0.000 0.305 2 T C -0.195 174.687 174.700 0.302 0.000 1.064 2 T CA -0.526 61.676 62.100 0.170 0.000 1.008 2 T CB 1.331 70.270 68.868 0.119 0.000 1.078 2 T HN 0.872 nan 8.240 nan 0.000 0.459 3 N N 0.916 120.040 118.700 0.706 0.000 2.686 3 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 3 N C -0.420 175.234 175.510 0.240 0.000 1.082 3 N CA 0.400 53.595 53.050 0.242 0.000 0.725 3 N CB -0.768 37.742 38.487 0.038 0.000 1.009 3 N HN 0.585 nan 8.380 nan 0.000 0.545 4 I N 1.887 122.641 120.570 0.306 0.000 2.227 4 I HA 0.033 4.203 4.170 -0.000 0.000 0.297 4 I C 1.929 178.174 176.117 0.213 0.000 1.173 4 I CA -0.015 61.378 61.300 0.155 0.000 1.356 4 I CB 0.111 38.133 38.000 0.037 0.000 1.485 4 I HN 0.070 nan 8.210 nan 0.000 0.604 5 R N 4.081 124.680 120.500 0.164 0.000 2.224 5 R HA -0.308 4.032 4.340 -0.000 0.000 0.251 5 R C 1.679 178.042 176.300 0.105 0.000 1.123 5 R CA 1.791 57.959 56.100 0.114 0.000 0.944 5 R CB -0.699 29.624 30.300 0.039 0.000 0.910 5 R HN 0.426 nan 8.270 nan 0.000 0.440 6 K N 0.772 121.209 120.400 0.061 0.000 2.001 6 K HA -0.152 4.168 4.320 -0.000 0.000 0.223 6 K C 2.313 178.936 176.600 0.038 0.000 1.055 6 K CA 2.441 58.752 56.287 0.040 0.000 0.965 6 K CB -0.311 32.203 32.500 0.023 0.000 0.730 6 K HN 0.171 nan 8.250 nan 0.000 0.449 7 S N 0.077 115.784 115.700 0.011 0.000 2.527 7 S HA -0.003 4.467 4.470 -0.000 0.000 0.222 7 S C 1.402 175.979 174.600 -0.039 0.000 0.985 7 S CA 0.088 58.273 58.200 -0.024 0.000 0.921 7 S CB -0.327 62.842 63.200 -0.052 0.000 0.772 7 S HN 0.246 nan 8.310 nan 0.000 0.529 8 H N 2.571 121.641 119.070 -0.000 0.000 2.610 8 H HA -0.010 4.546 4.556 -0.000 0.000 0.298 8 H C -1.483 173.845 175.328 0.001 0.000 1.035 8 H CA 1.098 57.146 56.048 -0.001 0.000 1.123 8 H CB -1.936 27.825 29.762 -0.002 0.000 1.447 8 H HN 0.253 nan 8.280 nan 0.000 0.659 9 P HA -0.105 nan 4.420 nan 0.000 0.264 9 P C 0.942 178.272 177.300 0.050 0.000 1.179 9 P CA 0.489 63.635 63.100 0.076 0.000 0.763 9 P CB 0.591 32.325 31.700 0.056 0.000 0.806 10 L N 2.825 124.069 121.223 0.034 0.000 2.162 10 L HA -0.030 4.310 4.340 -0.000 0.000 0.205 10 L C 2.382 179.267 176.870 0.025 0.000 1.086 10 L CA 1.441 56.294 54.840 0.021 0.000 0.778 10 L CB -0.654 41.413 42.059 0.014 0.000 0.928 10 L HN 0.280 nan 8.230 nan 0.000 0.446 11 M N -0.453 119.164 119.600 0.029 0.000 2.073 11 M HA -0.311 4.169 4.480 -0.000 0.000 0.258 11 M C 2.286 178.611 176.300 0.042 0.000 1.070 11 M CA 1.901 57.221 55.300 0.033 0.000 1.103 11 M CB -0.481 32.138 32.600 0.031 0.000 1.321 11 M HN 0.211 nan 8.290 nan 0.000 0.405 12 K N 0.050 120.475 120.400 0.041 0.000 2.280 12 K HA -0.114 4.206 4.320 -0.000 0.000 0.202 12 K C 1.674 178.303 176.600 0.049 0.000 1.047 12 K CA 0.928 57.242 56.287 0.045 0.000 0.942 12 K CB -0.211 32.312 32.500 0.039 0.000 0.739 12 K HN 0.411 nan 8.250 nan 0.000 0.457 13 I N -0.096 120.497 120.570 0.038 0.000 2.226 13 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 13 I C 2.003 178.141 176.117 0.036 0.000 1.100 13 I CA 0.876 62.193 61.300 0.028 0.000 1.374 13 I CB -0.413 37.593 38.000 0.011 0.000 1.057 13 I HN -0.125 nan 8.210 nan 0.000 0.413 14 V N 1.257 121.195 119.914 0.041 0.000 2.688 14 V HA -0.265 3.855 4.120 -0.000 0.000 0.256 14 V C 2.075 178.227 176.094 0.096 0.000 1.084 14 V CA 1.868 64.195 62.300 0.046 0.000 1.103 14 V CB -1.020 30.831 31.823 0.046 0.000 0.688 14 V HN 0.542 nan 8.190 nan 0.000 0.480 15 N N 0.112 118.899 118.700 0.145 0.000 2.412 15 N HA -0.047 4.693 4.740 -0.000 0.000 0.184 15 N C 1.091 176.794 175.510 0.322 0.000 1.101 15 N CA 0.136 53.363 53.050 0.295 0.000 0.881 15 N CB 0.056 38.650 38.487 0.179 0.000 0.969 15 N HN 0.418 nan 8.380 nan 0.000 0.459 16 N N 0.376 119.160 118.700 0.140 0.000 2.501 16 N HA 0.083 4.823 4.740 -0.000 0.000 0.195 16 N C 0.978 176.488 175.510 0.000 0.000 1.213 16 N CA -0.040 53.065 53.050 0.092 0.000 0.864 16 N CB 0.197 38.709 38.487 0.041 0.000 0.999 16 N HN 0.218 nan 8.380 nan 0.000 0.454 17 A N -0.880 121.885 122.820 -0.091 0.000 2.067 17 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 17 A C 1.368 178.635 177.584 -0.528 0.000 1.156 17 A CA 0.690 52.495 52.037 -0.387 0.000 0.683 17 A CB -0.370 18.334 19.000 -0.494 0.000 0.808 17 A HN 0.236 nan 8.150 nan 0.000 0.455 18 F N -0.219 119.623 119.950 -0.180 0.000 2.147 18 F HA 0.106 4.633 4.527 -0.000 0.000 0.291 18 F C 2.125 177.995 175.800 0.116 0.000 1.093 18 F CA 1.002 58.914 58.000 -0.145 0.000 1.263 18 F CB -0.322 38.720 39.000 0.069 0.000 1.036 18 F HN 0.082 nan 8.300 nan 0.000 0.481 19 I N -0.199 120.591 120.570 0.367 0.000 2.296 19 I HA -0.154 4.016 4.170 -0.000 0.000 0.242 19 I C 1.404 177.680 176.117 0.265 0.000 1.087 19 I CA 1.230 62.742 61.300 0.352 0.000 1.393 19 I CB -0.338 37.770 38.000 0.179 0.000 1.093 19 I HN 0.033 nan 8.210 nan 0.000 0.421 20 D N 0.669 121.153 120.400 0.139 0.000 2.354 20 D HA 0.113 4.753 4.640 -0.000 0.000 0.209 20 D C 0.675 177.013 176.300 0.063 0.000 1.015 20 D CA 0.056 54.113 54.000 0.095 0.000 0.867 20 D CB 0.148 40.971 40.800 0.039 0.000 0.933 20 D HN 0.022 nan 8.370 nan 0.000 0.520 21 L N 2.001 123.226 121.223 0.004 0.000 2.514 21 L HA 0.119 4.459 4.340 -0.000 0.000 0.280 21 L C -2.186 174.687 176.870 0.005 0.000 1.223 21 L CA -0.923 53.864 54.840 -0.088 0.000 0.864 21 L CB 0.198 42.068 42.059 -0.315 0.000 1.118 21 L HN -0.235 nan 8.230 nan 0.000 0.494 22 P HA 0.151 nan 4.420 nan 0.000 0.259 22 P C -1.405 175.900 177.300 0.008 0.000 1.211 22 P CA 0.196 63.306 63.100 0.016 0.000 0.810 22 P CB 0.430 32.126 31.700 -0.007 0.000 0.815 23 A N 5.896 128.756 122.820 0.067 0.000 2.318 23 A HA 0.646 4.966 4.320 -0.000 0.000 0.317 23 A C -2.554 175.031 177.584 0.002 0.000 1.159 23 A CA -2.201 49.822 52.037 -0.023 0.000 0.799 23 A CB 0.580 19.486 19.000 -0.157 0.000 1.194 23 A HN 0.266 nan 8.150 nan 0.000 0.479 24 P HA -0.005 nan 4.420 nan 0.000 0.268 24 P C 0.681 177.995 177.300 0.023 0.000 1.189 24 P CA 0.388 63.454 63.100 -0.056 0.000 0.771 24 P CB 0.644 32.263 31.700 -0.136 0.000 0.822 25 S N 1.447 117.145 115.700 -0.003 0.000 2.315 25 S HA -0.053 4.417 4.470 -0.000 0.000 0.196 25 S C 0.657 175.235 174.600 -0.038 0.000 1.045 25 S CA 0.174 58.361 58.200 -0.021 0.000 1.055 25 S CB -1.119 62.044 63.200 -0.061 0.000 0.963 25 S HN 0.721 nan 8.310 nan 0.000 0.439 26 N N 2.828 121.487 118.700 -0.068 0.000 2.151 26 N HA -0.096 4.644 4.740 -0.000 0.000 0.265 26 N C -0.762 174.649 175.510 -0.164 0.000 1.254 26 N CA 0.813 53.812 53.050 -0.085 0.000 0.823 26 N CB 0.221 38.669 38.487 -0.064 0.000 1.061 26 N HN 0.531 nan 8.380 nan 0.000 0.472 27 I N 1.084 121.550 120.570 -0.174 0.000 2.733 27 I HA -0.087 4.083 4.170 -0.000 0.000 0.267 27 I C -0.170 175.906 176.117 -0.069 0.000 1.506 27 I CA -0.349 60.740 61.300 -0.353 0.000 1.231 27 I CB 1.222 39.018 38.000 -0.339 0.000 1.596 27 I HN 0.575 nan 8.210 nan 0.000 0.413 28 S N 2.158 117.910 115.700 0.086 0.000 2.586 28 S HA -0.023 4.447 4.470 -0.000 0.000 0.256 28 S C 1.442 176.278 174.600 0.392 0.000 1.392 28 S CA 0.620 59.050 58.200 0.383 0.000 0.983 28 S CB 0.752 64.452 63.200 0.834 0.000 0.897 28 S HN 0.770 nan 8.310 nan 0.000 0.566 29 S N -0.281 115.526 115.700 0.178 0.000 2.481 29 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 29 S C 1.294 176.000 174.600 0.176 0.000 0.996 29 S CA 0.531 58.761 58.200 0.051 0.000 0.942 29 S CB -0.459 62.642 63.200 -0.163 0.000 0.768 29 S HN 0.791 nan 8.310 nan 0.000 0.520 30 W N 1.409 123.008 121.300 0.499 0.000 2.321 30 W HA -0.021 4.639 4.660 -0.000 0.000 0.306 30 W C 1.984 178.834 176.519 0.551 0.000 1.217 30 W CA 0.363 58.075 57.345 0.610 0.000 1.257 30 W CB -0.586 29.081 29.460 0.344 0.000 1.145 30 W HN 0.302 nan 8.180 nan 0.000 0.509 31 W N 0.474 122.062 121.300 0.481 0.000 2.538 31 W HA -0.166 4.494 4.660 -0.000 0.000 0.254 31 W C 1.351 178.034 176.519 0.273 0.000 1.249 31 W CA 1.028 58.589 57.345 0.360 0.000 1.253 31 W CB -0.937 28.654 29.460 0.219 0.000 1.130 31 W HN 0.043 nan 8.180 nan 0.000 0.618 32 N N 0.011 118.891 118.700 0.301 0.000 2.453 32 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 32 N C 1.248 176.750 175.510 -0.013 0.000 1.041 32 N CA 1.016 54.109 53.050 0.071 0.000 0.900 32 N CB -0.607 37.810 38.487 -0.117 0.000 0.961 32 N HN -0.060 nan 8.380 nan 0.000 0.443 33 F N -0.238 119.808 119.950 0.161 0.000 2.365 33 F HA 0.065 4.592 4.527 -0.000 0.000 0.300 33 F C 2.300 178.021 175.800 -0.132 0.000 1.090 33 F CA 0.718 58.752 58.000 0.056 0.000 1.408 33 F CB -0.785 38.303 39.000 0.147 0.000 1.060 33 F HN 0.037 nan 8.300 nan 0.000 0.534 34 G N 0.320 109.205 108.800 0.141 0.000 2.637 34 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.215 34 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.215 34 G C 1.818 176.687 174.900 -0.051 0.000 1.289 34 G CA 1.460 46.520 45.100 -0.066 0.000 0.816 34 G HN 0.395 nan 8.290 nan 0.000 0.580 35 S N 1.302 117.049 115.700 0.078 0.000 2.407 35 S HA -0.300 4.170 4.470 -0.000 0.000 0.244 35 S C 2.391 177.003 174.600 0.020 0.000 1.077 35 S CA 2.140 60.393 58.200 0.088 0.000 1.159 35 S CB -0.973 62.319 63.200 0.153 0.000 1.045 35 S HN 0.296 nan 8.310 nan 0.000 0.438 36 L N 0.965 122.181 121.223 -0.012 0.000 2.129 36 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 36 L C 2.789 179.605 176.870 -0.091 0.000 1.087 36 L CA 1.224 56.041 54.840 -0.039 0.000 0.757 36 L CB -0.758 41.268 42.059 -0.056 0.000 0.896 36 L HN 0.301 nan 8.230 nan 0.000 0.434 37 L N -0.306 120.813 121.223 -0.173 0.000 2.079 37 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 37 L C 2.585 179.315 176.870 -0.234 0.000 1.081 37 L CA 1.482 56.106 54.840 -0.360 0.000 0.752 37 L CB -0.793 40.976 42.059 -0.483 0.000 0.896 37 L HN 0.342 nan 8.230 nan 0.000 0.433 38 G N -0.269 108.476 108.800 -0.093 0.000 2.394 38 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.214 38 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.214 38 G C 1.522 176.441 174.900 0.032 0.000 1.176 38 G CA 0.392 45.492 45.100 0.000 0.000 0.786 38 G HN 0.256 nan 8.290 nan 0.000 0.533 39 I N 0.731 121.315 120.570 0.023 0.000 2.229 39 I HA -0.295 3.875 4.170 -0.000 0.000 0.250 39 I C 2.622 178.776 176.117 0.062 0.000 1.096 39 I CA 1.080 62.401 61.300 0.036 0.000 1.358 39 I CB -0.605 37.412 38.000 0.028 0.000 1.047 39 I HN 0.214 nan 8.210 nan 0.000 0.422 40 C N -0.092 119.259 119.300 0.085 0.000 2.485 40 C HA -0.017 4.443 4.460 -0.000 0.000 0.278 40 C C 2.723 177.891 174.990 0.296 0.000 1.356 40 C CA -0.107 59.039 59.018 0.213 0.000 1.747 40 C CB -0.673 27.224 27.740 0.262 0.000 2.001 40 C HN 0.502 nan 8.230 nan 0.000 0.501 41 L N 1.134 122.530 121.223 0.288 0.000 2.056 41 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 41 L C 2.271 179.150 176.870 0.014 0.000 1.078 41 L CA 2.027 56.986 54.840 0.199 0.000 0.749 41 L CB -0.562 41.604 42.059 0.177 0.000 0.901 41 L HN 0.183 nan 8.230 nan 0.000 0.433 42 I N -0.398 120.187 120.570 0.025 0.000 2.286 42 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 42 I C 2.524 178.632 176.117 -0.014 0.000 1.115 42 I CA 1.579 62.874 61.300 -0.008 0.000 1.392 42 I CB -1.228 36.782 38.000 0.017 0.000 1.065 42 I HN 0.426 nan 8.210 nan 0.000 0.418 43 L N 0.791 122.024 121.223 0.016 0.000 2.027 43 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 43 L C 2.581 179.435 176.870 -0.026 0.000 1.074 43 L CA 1.674 56.520 54.840 0.009 0.000 0.745 43 L CB -0.613 41.472 42.059 0.043 0.000 0.898 43 L HN 0.062 nan 8.230 nan 0.000 0.433 44 Q N 0.429 120.218 119.800 -0.018 0.000 2.112 44 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 44 Q C 2.310 178.163 176.000 -0.246 0.000 0.987 44 Q CA 2.465 58.215 55.803 -0.087 0.000 0.858 44 Q CB -0.590 28.098 28.738 -0.083 0.000 0.905 44 Q HN 0.685 nan 8.270 nan 0.000 0.420 45 I N 0.147 120.582 120.570 -0.224 0.000 2.142 45 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 45 I C 2.291 178.309 176.117 -0.166 0.000 1.078 45 I CA 1.028 62.152 61.300 -0.293 0.000 1.343 45 I CB -0.477 37.329 38.000 -0.323 0.000 1.046 45 I HN 0.148 nan 8.210 nan 0.000 0.405 46 L N 0.087 121.277 121.223 -0.054 0.000 2.042 46 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 46 L C 2.661 179.622 176.870 0.152 0.000 1.076 46 L CA 1.671 56.566 54.840 0.092 0.000 0.749 46 L CB -1.056 41.048 42.059 0.074 0.000 0.893 46 L HN 0.281 nan 8.230 nan 0.000 0.432 47 T N -0.381 114.152 114.554 -0.036 0.000 2.737 47 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 47 T C 1.850 176.471 174.700 -0.131 0.000 1.038 47 T CA 1.355 63.402 62.100 -0.088 0.000 1.144 47 T CB -0.570 68.181 68.868 -0.195 0.000 0.866 47 T HN 0.565 nan 8.240 nan 0.000 0.434 48 G N 1.538 110.130 108.800 -0.346 0.000 2.459 48 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 48 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 48 G C 1.541 176.403 174.900 -0.064 0.000 1.183 48 G CA 0.974 45.892 45.100 -0.303 0.000 0.776 48 G HN 0.440 nan 8.290 nan 0.000 0.552 49 L N -0.684 120.499 121.223 -0.067 0.000 2.083 49 L HA 0.124 4.463 4.340 -0.000 0.000 0.209 49 L C 2.475 179.341 176.870 -0.007 0.000 1.083 49 L CA 1.553 56.382 54.840 -0.017 0.000 0.752 49 L CB -0.396 41.640 42.059 -0.039 0.000 0.899 49 L HN 0.185 nan 8.230 nan 0.000 0.433 50 F N -1.096 118.877 119.950 0.039 0.000 2.206 50 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 50 F C 2.188 178.091 175.800 0.172 0.000 1.090 50 F CA 1.073 59.133 58.000 0.100 0.000 1.323 50 F CB -0.334 38.716 39.000 0.084 0.000 1.028 50 F HN -0.025 nan 8.300 nan 0.000 0.492 51 L N -0.683 120.724 121.223 0.308 0.000 2.056 51 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 51 L C 2.511 179.583 176.870 0.337 0.000 1.078 51 L CA 1.299 56.326 54.840 0.313 0.000 0.749 51 L CB -1.139 41.064 42.059 0.240 0.000 0.901 51 L HN 0.098 nan 8.230 nan 0.000 0.433 52 A N -0.920 122.083 122.820 0.305 0.000 2.248 52 A HA -0.110 4.210 4.320 -0.000 0.000 0.210 52 A C 2.094 179.847 177.584 0.282 0.000 1.174 52 A CA 0.824 53.114 52.037 0.421 0.000 0.750 52 A CB -0.440 18.896 19.000 0.562 0.000 0.780 52 A HN 0.384 nan 8.150 nan 0.000 0.478 53 M N -1.096 118.581 119.600 0.129 0.000 2.595 53 M HA 0.047 4.527 4.480 -0.000 0.000 0.248 53 M C 0.466 176.565 176.300 -0.335 0.000 1.119 53 M CA 0.778 56.009 55.300 -0.115 0.000 1.079 53 M CB 0.101 32.545 32.600 -0.260 0.000 1.472 53 M HN 0.505 nan 8.290 nan 0.000 0.501 54 H N -2.805 116.392 119.070 0.211 0.000 3.124 54 H HA 0.146 4.702 4.556 -0.000 0.000 0.250 54 H C -1.108 174.339 175.328 0.199 0.000 1.184 54 H CA -0.191 55.972 56.048 0.193 0.000 1.013 54 H CB 0.315 30.209 29.762 0.220 0.000 1.891 54 H HN 0.216 nan 8.280 nan 0.000 0.687 55 Y N 1.803 122.195 120.300 0.154 0.000 2.387 55 Y HA 0.443 4.993 4.550 -0.000 0.000 0.330 55 Y C -0.367 175.483 175.900 -0.083 0.000 1.133 55 Y CA -0.122 58.020 58.100 0.071 0.000 1.152 55 Y CB 1.523 40.060 38.460 0.129 0.000 1.215 55 Y HN -0.158 nan 8.280 nan 0.000 0.466 56 T N 3.064 117.052 114.554 -0.943 0.000 2.887 56 T HA 0.306 4.656 4.350 -0.000 0.000 0.288 56 T C -0.816 173.274 174.700 -1.017 0.000 1.021 56 T CA -0.839 60.822 62.100 -0.733 0.000 1.000 56 T CB 1.138 69.749 68.868 -0.428 0.000 1.034 56 T HN 0.584 nan 8.240 nan 0.000 0.467 57 S N 1.926 117.253 115.700 -0.622 0.000 2.497 57 S HA 0.457 4.927 4.470 -0.000 0.000 0.193 57 S C -0.847 173.566 174.600 -0.312 0.000 1.360 57 S CA -0.911 57.045 58.200 -0.407 0.000 1.204 57 S CB -0.136 62.862 63.200 -0.337 0.000 1.171 57 S HN 0.546 nan 8.310 nan 0.000 0.502 58 D N 0.823 121.018 120.400 -0.341 0.000 2.490 58 D HA 0.363 5.003 4.640 -0.000 0.000 0.232 58 D C 0.865 176.956 176.300 -0.348 0.000 1.053 58 D CA -0.667 53.155 54.000 -0.296 0.000 0.914 58 D CB 1.515 42.187 40.800 -0.213 0.000 1.431 58 D HN 0.062 nan 8.370 nan 0.000 0.483 59 T N 0.309 114.648 114.554 -0.359 0.000 2.607 59 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 59 T C 1.954 176.613 174.700 -0.068 0.000 1.049 59 T CA 2.761 64.675 62.100 -0.311 0.000 1.162 59 T CB -0.517 68.282 68.868 -0.114 0.000 0.863 59 T HN 0.642 nan 8.240 nan 0.000 0.424 60 T N 1.225 115.745 114.554 -0.057 0.000 2.624 60 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 60 T C 2.066 176.767 174.700 0.002 0.000 1.041 60 T CA 2.118 64.209 62.100 -0.016 0.000 1.159 60 T CB -1.136 67.708 68.868 -0.039 0.000 0.863 60 T HN 0.479 nan 8.240 nan 0.000 0.434 61 T N 1.479 115.998 114.554 -0.057 0.000 3.004 61 T HA 0.475 4.825 4.350 -0.000 0.000 0.243 61 T C 2.553 177.219 174.700 -0.055 0.000 1.020 61 T CA 0.485 62.547 62.100 -0.063 0.000 1.145 61 T CB -0.830 67.952 68.868 -0.144 0.000 0.876 61 T HN 0.486 nan 8.240 nan 0.000 0.449 62 A N 1.989 124.718 122.820 -0.152 0.000 1.935 62 A HA -0.273 4.047 4.320 -0.000 0.000 0.224 62 A C 1.951 179.589 177.584 0.090 0.000 1.324 62 A CA 2.357 54.296 52.037 -0.163 0.000 0.686 62 A CB -1.385 17.564 19.000 -0.085 0.000 0.837 62 A HN 0.462 nan 8.150 nan 0.000 0.481 63 F N 0.680 120.688 119.950 0.096 0.000 2.102 63 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 63 F C 2.820 178.681 175.800 0.101 0.000 1.105 63 F CA 1.933 60.011 58.000 0.129 0.000 1.239 63 F CB -0.595 38.488 39.000 0.137 0.000 0.991 63 F HN 0.267 nan 8.300 nan 0.000 0.474 64 S N -0.506 115.406 115.700 0.354 0.000 2.356 64 S HA -0.236 4.233 4.470 -0.000 0.000 0.223 64 S C 2.476 177.160 174.600 0.140 0.000 1.032 64 S CA 2.022 60.372 58.200 0.250 0.000 1.005 64 S CB -1.107 62.173 63.200 0.134 0.000 0.867 64 S HN 0.655 nan 8.310 nan 0.000 0.449 65 S N 0.846 116.573 115.700 0.044 0.000 2.365 65 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 65 S C 1.882 176.564 174.600 0.136 0.000 1.039 65 S CA 1.836 60.048 58.200 0.021 0.000 1.033 65 S CB -1.122 61.949 63.200 -0.214 0.000 0.887 65 S HN 0.399 nan 8.310 nan 0.000 0.447 66 V N 2.548 122.527 119.914 0.108 0.000 2.295 66 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 66 V C 2.955 179.095 176.094 0.076 0.000 1.049 66 V CA 2.277 64.645 62.300 0.113 0.000 1.024 66 V CB -1.782 30.047 31.823 0.011 0.000 0.648 66 V HN 0.744 nan 8.190 nan 0.000 0.447 67 T N -1.107 113.459 114.554 0.020 0.000 2.778 67 T HA -0.308 4.042 4.350 -0.000 0.000 0.269 67 T C 1.837 176.628 174.700 0.151 0.000 1.050 67 T CA 2.033 64.181 62.100 0.079 0.000 1.137 67 T CB -0.518 68.442 68.868 0.153 0.000 0.860 67 T HN 0.642 nan 8.240 nan 0.000 0.468 68 H N 0.921 120.038 119.070 0.077 0.000 2.415 68 H HA 0.161 4.717 4.556 -0.000 0.000 0.297 68 H C 2.228 177.600 175.328 0.073 0.000 1.048 68 H CA 0.781 56.873 56.048 0.073 0.000 1.365 68 H CB -0.130 29.670 29.762 0.064 0.000 1.421 68 H HN 0.323 nan 8.280 nan 0.000 0.533 69 I N 0.364 121.029 120.570 0.158 0.000 2.264 69 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 69 I C 2.124 178.288 176.117 0.080 0.000 1.111 69 I CA 0.964 62.321 61.300 0.096 0.000 1.382 69 I CB -0.307 37.803 38.000 0.184 0.000 1.060 69 I HN 0.305 nan 8.210 nan 0.000 0.418 70 C N 0.519 119.898 119.300 0.131 0.000 2.613 70 C HA 0.119 4.579 4.460 -0.000 0.000 0.273 70 C C 2.369 177.454 174.990 0.159 0.000 1.304 70 C CA 0.152 59.305 59.018 0.226 0.000 1.702 70 C CB -1.445 26.464 27.740 0.282 0.000 1.792 70 C HN 0.417 nan 8.230 nan 0.000 0.588 71 R N -0.636 119.882 120.500 0.031 0.000 2.977 71 R HA 0.079 4.419 4.340 -0.000 0.000 0.161 71 R C 0.928 177.176 176.300 -0.087 0.000 0.805 71 R CA 0.350 56.439 56.100 -0.017 0.000 1.044 71 R CB -0.246 30.050 30.300 -0.008 0.000 1.433 71 R HN 0.253 nan 8.270 nan 0.000 0.570 72 D N 0.702 120.957 120.400 -0.241 0.000 2.262 72 D HA 0.049 4.689 4.640 -0.000 0.000 0.212 72 D C 0.465 176.628 176.300 -0.228 0.000 0.964 72 D CA 0.454 54.301 54.000 -0.256 0.000 0.875 72 D CB 0.341 40.937 40.800 -0.341 0.000 0.996 72 D HN -0.146 nan 8.370 nan 0.000 0.497 73 V N 2.861 122.598 119.914 -0.295 0.000 2.521 73 V HA -0.008 4.112 4.120 -0.000 0.000 0.286 73 V C -0.003 176.006 176.094 -0.141 0.000 1.034 73 V CA -0.426 61.736 62.300 -0.229 0.000 1.045 73 V CB 0.541 32.158 31.823 -0.342 0.000 0.974 73 V HN 0.142 nan 8.190 nan 0.000 0.480 74 N N 6.507 125.125 118.700 -0.137 0.000 2.427 74 N HA 0.086 4.826 4.740 -0.000 0.000 0.269 74 N C -0.146 175.254 175.510 -0.185 0.000 1.235 74 N CA 0.201 53.120 53.050 -0.217 0.000 0.934 74 N CB -0.207 38.198 38.487 -0.137 0.000 1.121 74 N HN 0.737 nan 8.380 nan 0.000 0.480 75 Y N -1.664 118.547 120.300 -0.148 0.000 4.569 75 Y HA -0.222 4.328 4.550 -0.000 0.000 0.237 75 Y C 1.649 177.315 175.900 -0.391 0.000 1.090 75 Y CA 0.649 58.484 58.100 -0.441 0.000 2.052 75 Y CB -1.857 36.388 38.460 -0.358 0.000 1.621 75 Y HN 0.628 nan 8.280 nan 0.000 0.682 76 G N 0.084 108.806 108.800 -0.130 0.000 2.484 76 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 76 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 76 G C 1.346 176.285 174.900 0.066 0.000 1.130 76 G CA 0.662 45.751 45.100 -0.018 0.000 0.784 76 G HN 0.743 nan 8.290 nan 0.000 0.543 77 W N 1.885 123.254 121.300 0.116 0.000 2.379 77 W HA -0.012 4.648 4.660 -0.000 0.000 0.307 77 W C 2.072 178.776 176.519 0.308 0.000 1.200 77 W CA 1.048 58.524 57.345 0.218 0.000 1.297 77 W CB -1.116 28.433 29.460 0.149 0.000 1.140 77 W HN 0.295 nan 8.180 nan 0.000 0.507 78 I N -0.419 119.862 120.570 -0.481 0.000 2.493 78 I HA -0.157 4.013 4.170 -0.000 0.000 0.254 78 I C 2.411 178.507 176.117 -0.035 0.000 1.160 78 I CA 1.297 62.434 61.300 -0.272 0.000 1.445 78 I CB -0.853 36.727 38.000 -0.700 0.000 1.086 78 I HN -0.141 nan 8.210 nan 0.000 0.433 79 I N 0.917 121.440 120.570 -0.079 0.000 2.252 79 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 79 I C 2.889 179.070 176.117 0.108 0.000 1.102 79 I CA 1.093 62.387 61.300 -0.010 0.000 1.385 79 I CB -0.414 37.582 38.000 -0.007 0.000 1.064 79 I HN 0.201 nan 8.210 nan 0.000 0.414 80 R N 0.313 120.898 120.500 0.142 0.000 2.096 80 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 80 R C 2.009 178.352 176.300 0.072 0.000 1.127 80 R CA 1.810 57.984 56.100 0.123 0.000 0.968 80 R CB -0.384 29.943 30.300 0.045 0.000 0.861 80 R HN 0.341 nan 8.270 nan 0.000 0.440 81 Y N -0.722 119.690 120.300 0.186 0.000 2.544 81 Y HA 0.077 4.627 4.550 -0.000 0.000 0.286 81 Y C 2.267 178.262 175.900 0.157 0.000 1.141 81 Y CA 0.611 58.822 58.100 0.186 0.000 1.299 81 Y CB 0.086 38.683 38.460 0.229 0.000 1.030 81 Y HN -0.000 nan 8.280 nan 0.000 0.543 82 M N -1.502 118.253 119.600 0.258 0.000 2.287 82 M HA -0.157 4.323 4.480 -0.000 0.000 0.266 82 M C 2.072 178.501 176.300 0.215 0.000 1.079 82 M CA 1.175 56.586 55.300 0.186 0.000 1.146 82 M CB -0.091 32.571 32.600 0.103 0.000 1.374 82 M HN 0.269 nan 8.290 nan 0.000 0.435 83 H N 0.388 119.508 119.070 0.082 0.000 2.395 83 H HA 0.076 4.632 4.556 -0.000 0.000 0.299 83 H C 1.683 177.062 175.328 0.086 0.000 1.070 83 H CA 1.856 57.947 56.048 0.072 0.000 1.356 83 H CB -0.060 29.739 29.762 0.062 0.000 1.401 83 H HN 0.351 nan 8.280 nan 0.000 0.524 84 A N 0.621 123.475 122.820 0.056 0.000 1.826 84 A HA -0.168 4.152 4.320 -0.000 0.000 0.214 84 A C 2.299 179.934 177.584 0.085 0.000 1.212 84 A CA 1.418 53.439 52.037 -0.025 0.000 0.605 84 A CB -0.883 18.103 19.000 -0.024 0.000 0.861 84 A HN 0.661 nan 8.150 nan 0.000 0.447 85 N N -0.055 118.739 118.700 0.155 0.000 2.069 85 N HA -0.201 4.539 4.740 -0.000 0.000 0.196 85 N C 1.803 177.420 175.510 0.179 0.000 1.024 85 N CA 1.266 54.420 53.050 0.174 0.000 0.869 85 N CB -0.485 38.112 38.487 0.184 0.000 1.035 85 N HN 0.525 nan 8.380 nan 0.000 0.434 86 G N 0.942 109.852 108.800 0.184 0.000 2.574 86 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.220 86 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.220 86 G C 1.608 176.651 174.900 0.239 0.000 1.173 86 G CA 1.291 46.513 45.100 0.203 0.000 0.772 86 G HN 0.461 nan 8.290 nan 0.000 0.585 87 A N 0.359 123.297 122.820 0.197 0.000 1.940 87 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 87 A C 2.713 180.476 177.584 0.297 0.000 1.176 87 A CA 2.352 54.497 52.037 0.181 0.000 0.631 87 A CB -0.625 18.392 19.000 0.029 0.000 0.814 87 A HN 0.368 nan 8.150 nan 0.000 0.446 88 S N -0.250 115.647 115.700 0.328 0.000 2.354 88 S HA -0.224 4.246 4.470 -0.000 0.000 0.219 88 S C 2.065 177.002 174.600 0.561 0.000 1.035 88 S CA 1.868 60.422 58.200 0.591 0.000 1.037 88 S CB -0.411 63.007 63.200 0.363 0.000 0.956 88 S HN 0.498 nan 8.310 nan 0.000 0.428 89 M N 0.791 120.586 119.600 0.324 0.000 2.151 89 M HA -0.145 4.335 4.480 -0.000 0.000 0.256 89 M C 1.938 178.427 176.300 0.314 0.000 1.072 89 M CA 1.460 56.921 55.300 0.268 0.000 1.090 89 M CB -1.848 30.867 32.600 0.192 0.000 1.294 89 M HN 0.319 nan 8.290 nan 0.000 0.415 90 F N 0.208 120.248 119.950 0.151 0.000 2.111 90 F HA -0.310 4.217 4.527 -0.000 0.000 0.300 90 F C 2.020 177.778 175.800 -0.070 0.000 1.088 90 F CA 1.840 59.847 58.000 0.012 0.000 1.243 90 F CB -0.427 38.533 39.000 -0.067 0.000 0.996 90 F HN 0.005 nan 8.300 nan 0.000 0.483 91 F N -0.277 119.818 119.950 0.242 0.000 2.149 91 F HA -0.145 4.382 4.527 -0.000 0.000 0.294 91 F C 2.399 178.446 175.800 0.411 0.000 1.095 91 F CA 0.893 58.970 58.000 0.128 0.000 1.276 91 F CB -0.802 38.111 39.000 -0.145 0.000 1.023 91 F HN -0.151 nan 8.300 nan 0.000 0.480 92 I N -0.320 120.775 120.570 0.875 0.000 2.229 92 I HA -0.395 3.775 4.170 -0.000 0.000 0.250 92 I C 2.280 178.604 176.117 0.346 0.000 1.096 92 I CA 1.442 63.095 61.300 0.590 0.000 1.358 92 I CB -1.372 36.816 38.000 0.312 0.000 1.047 92 I HN 0.298 nan 8.210 nan 0.000 0.422 93 C N -0.354 119.072 119.300 0.210 0.000 2.486 93 C HA -0.053 4.407 4.460 -0.000 0.000 0.279 93 C C 2.687 177.648 174.990 -0.048 0.000 1.302 93 C CA -0.252 58.850 59.018 0.140 0.000 1.720 93 C CB -0.953 26.822 27.740 0.059 0.000 2.030 93 C HN 0.410 nan 8.230 nan 0.000 0.490 94 L N 0.511 121.604 121.223 -0.217 0.000 2.013 94 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 94 L C 2.149 178.892 176.870 -0.211 0.000 1.073 94 L CA 2.106 56.737 54.840 -0.350 0.000 0.753 94 L CB -1.353 40.327 42.059 -0.632 0.000 0.890 94 L HN 0.384 nan 8.230 nan 0.000 0.432 95 Y N -1.913 118.396 120.300 0.014 0.000 2.509 95 Y HA -0.130 4.420 4.550 -0.000 0.000 0.293 95 Y C 2.307 178.173 175.900 -0.055 0.000 1.133 95 Y CA 0.497 58.604 58.100 0.012 0.000 1.283 95 Y CB -0.419 38.097 38.460 0.093 0.000 1.001 95 Y HN 0.161 nan 8.280 nan 0.000 0.555 96 M N -1.421 118.162 119.600 -0.029 0.000 2.156 96 M HA -0.165 4.315 4.480 -0.000 0.000 0.264 96 M C 1.953 178.139 176.300 -0.191 0.000 1.067 96 M CA 1.514 56.627 55.300 -0.311 0.000 1.131 96 M CB -1.457 30.386 32.600 -1.262 0.000 1.368 96 M HN 0.260 nan 8.290 nan 0.000 0.416 97 H N 0.734 119.674 119.070 -0.218 0.000 2.353 97 H HA -0.099 4.457 4.556 -0.000 0.000 0.298 97 H C 1.939 177.242 175.328 -0.041 0.000 1.103 97 H CA 1.906 57.894 56.048 -0.100 0.000 1.293 97 H CB -0.020 29.692 29.762 -0.082 0.000 1.372 97 H HN 0.122 nan 8.280 nan 0.000 0.501 98 V N -0.867 119.050 119.914 0.006 0.000 2.725 98 V HA 0.015 4.135 4.120 -0.000 0.000 0.247 98 V C 2.639 178.796 176.094 0.105 0.000 1.058 98 V CA 1.101 63.439 62.300 0.062 0.000 1.080 98 V CB -0.788 31.066 31.823 0.053 0.000 0.713 98 V HN 0.609 nan 8.190 nan 0.000 0.465 99 G N 0.569 109.395 108.800 0.044 0.000 2.587 99 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.217 99 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.217 99 G C 1.627 176.479 174.900 -0.079 0.000 1.240 99 G CA 1.223 46.360 45.100 0.062 0.000 0.794 99 G HN 0.404 nan 8.290 nan 0.000 0.580 100 R N 0.438 120.796 120.500 -0.236 0.000 2.165 100 R HA -0.149 4.191 4.340 -0.000 0.000 0.254 100 R C 2.620 178.879 176.300 -0.068 0.000 1.153 100 R CA 2.110 58.071 56.100 -0.233 0.000 0.971 100 R CB -0.845 29.246 30.300 -0.348 0.000 0.878 100 R HN 0.368 nan 8.270 nan 0.000 0.449 101 G N 0.482 109.276 108.800 -0.009 0.000 2.421 101 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 101 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 101 G C 1.490 176.453 174.900 0.106 0.000 1.143 101 G CA 0.247 45.427 45.100 0.133 0.000 0.784 101 G HN 0.233 nan 8.290 nan 0.000 0.541 102 L N -1.136 120.126 121.223 0.064 0.000 2.141 102 L HA -0.000 4.340 4.340 -0.000 0.000 0.209 102 L C 2.504 179.294 176.870 -0.133 0.000 1.094 102 L CA 1.081 55.925 54.840 0.006 0.000 0.763 102 L CB -0.220 41.988 42.059 0.248 0.000 0.908 102 L HN 0.342 nan 8.230 nan 0.000 0.437 103 Y N -1.224 118.730 120.300 -0.576 0.000 2.343 103 Y HA -0.119 4.431 4.550 -0.000 0.000 0.294 103 Y C 1.735 177.178 175.900 -0.761 0.000 1.122 103 Y CA 1.075 58.527 58.100 -1.080 0.000 1.173 103 Y CB 0.101 37.543 38.460 -1.697 0.000 1.077 103 Y HN 0.035 nan 8.280 nan 0.000 0.542 104 Y N -0.078 120.092 120.300 -0.216 0.000 2.458 104 Y HA 0.342 4.892 4.550 -0.000 0.000 0.256 104 Y C 1.581 177.421 175.900 -0.100 0.000 1.159 104 Y CA -0.072 57.935 58.100 -0.154 0.000 1.261 104 Y CB 0.190 38.696 38.460 0.076 0.000 1.119 104 Y HN 0.156 nan 8.280 nan 0.000 0.524 105 G N 0.185 109.006 108.800 0.037 0.000 2.314 105 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.292 105 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.292 105 G C 1.105 175.839 174.900 -0.278 0.000 1.059 105 G CA 0.691 45.677 45.100 -0.190 0.000 0.982 105 G HN 0.356 nan 8.290 nan 0.000 0.505 106 S N -0.861 114.871 115.700 0.053 0.000 2.436 106 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 106 S C 1.955 176.729 174.600 0.291 0.000 1.014 106 S CA 1.417 59.799 58.200 0.304 0.000 0.950 106 S CB -0.263 63.126 63.200 0.314 0.000 0.784 106 S HN 1.001 nan 8.310 nan 0.000 0.504 107 Y N 1.355 121.608 120.300 -0.079 0.000 2.651 107 Y HA -0.015 4.535 4.550 -0.000 0.000 0.296 107 Y C 1.850 177.597 175.900 -0.255 0.000 1.150 107 Y CA 0.783 58.654 58.100 -0.381 0.000 1.348 107 Y CB -1.634 35.978 38.460 -1.414 0.000 0.983 107 Y HN -0.019 nan 8.280 nan 0.000 0.555 108 T N 1.145 115.231 114.554 -0.780 0.000 2.737 108 T HA -0.221 4.129 4.350 -0.000 0.000 0.269 108 T C 0.494 175.001 174.700 -0.322 0.000 1.040 108 T CA 1.405 63.109 62.100 -0.661 0.000 1.142 108 T CB -0.779 67.632 68.868 -0.761 0.000 0.861 108 T HN 0.417 nan 8.240 nan 0.000 0.456 109 F N 2.319 122.200 119.950 -0.114 0.000 2.393 109 F HA 0.091 4.618 4.527 -0.000 0.000 0.385 109 F C 1.499 177.327 175.800 0.047 0.000 1.162 109 F CA -0.703 57.291 58.000 -0.010 0.000 1.390 109 F CB -1.466 37.560 39.000 0.043 0.000 1.726 109 F HN 0.023 nan 8.300 nan 0.000 0.664 110 L N 0.827 122.126 121.223 0.126 0.000 2.017 110 L HA -0.379 3.961 4.340 -0.000 0.000 0.234 110 L C 2.205 179.160 176.870 0.141 0.000 1.097 110 L CA 2.236 57.167 54.840 0.152 0.000 0.816 110 L CB -0.521 41.575 42.059 0.061 0.000 0.914 110 L HN 0.309 nan 8.230 nan 0.000 0.444 111 E N -1.133 119.065 120.200 -0.004 0.000 2.086 111 E HA -0.247 4.103 4.350 -0.000 0.000 0.200 111 E C 1.995 178.493 176.600 -0.170 0.000 1.012 111 E CA 2.235 58.495 56.400 -0.233 0.000 0.812 111 E CB -0.766 28.593 29.700 -0.569 0.000 0.743 111 E HN 0.628 nan 8.360 nan 0.000 0.453 112 T N 0.225 114.798 114.554 0.032 0.000 2.746 112 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 112 T C 1.294 176.149 174.700 0.258 0.000 1.039 112 T CA 1.122 63.313 62.100 0.151 0.000 1.142 112 T CB -0.470 68.465 68.868 0.111 0.000 0.866 112 T HN 0.385 nan 8.240 nan 0.000 0.444 113 W N 2.737 124.096 121.300 0.099 0.000 2.317 113 W HA -0.225 4.434 4.660 -0.000 0.000 0.318 113 W C 1.874 178.408 176.519 0.025 0.000 1.227 113 W CA 1.300 58.698 57.345 0.088 0.000 1.269 113 W CB -0.374 29.161 29.460 0.126 0.000 1.155 113 W HN 0.253 nan 8.180 nan 0.000 0.484 114 N N 0.744 119.479 118.700 0.058 0.000 2.205 114 N HA -0.204 4.536 4.740 -0.000 0.000 0.186 114 N C 1.375 176.805 175.510 -0.134 0.000 1.015 114 N CA 1.935 54.939 53.050 -0.076 0.000 0.862 114 N CB -0.658 37.819 38.487 -0.017 0.000 0.986 114 N HN 0.182 nan 8.380 nan 0.000 0.429 115 I N 1.140 121.656 120.570 -0.091 0.000 2.252 115 I HA -0.082 4.088 4.170 -0.000 0.000 0.245 115 I C 2.541 178.519 176.117 -0.233 0.000 1.102 115 I CA 0.767 62.015 61.300 -0.087 0.000 1.385 115 I CB -1.275 36.760 38.000 0.059 0.000 1.064 115 I HN 0.085 nan 8.210 nan 0.000 0.414 116 G N 0.445 109.071 108.800 -0.290 0.000 2.491 116 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 116 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 116 G C 1.816 176.454 174.900 -0.437 0.000 1.180 116 G CA 1.444 46.250 45.100 -0.490 0.000 0.774 116 G HN 0.292 nan 8.290 nan 0.000 0.562 117 V N 1.339 120.953 119.914 -0.500 0.000 2.278 117 V HA -0.243 3.877 4.120 -0.000 0.000 0.251 117 V C 2.799 178.753 176.094 -0.233 0.000 1.062 117 V CA 1.793 63.850 62.300 -0.406 0.000 1.038 117 V CB -0.459 31.103 31.823 -0.435 0.000 0.646 117 V HN 0.415 nan 8.190 nan 0.000 0.447 118 I N -1.015 119.440 120.570 -0.191 0.000 2.179 118 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 118 I C 2.453 178.502 176.117 -0.113 0.000 1.088 118 I CA 1.248 62.477 61.300 -0.117 0.000 1.357 118 I CB -0.409 37.542 38.000 -0.082 0.000 1.051 118 I HN 0.294 nan 8.210 nan 0.000 0.409 119 L N 0.441 121.566 121.223 -0.163 0.000 1.963 119 L HA -0.274 4.066 4.340 -0.000 0.000 0.220 119 L C 2.481 179.277 176.870 -0.123 0.000 1.076 119 L CA 1.850 56.597 54.840 -0.155 0.000 0.772 119 L CB -1.353 40.549 42.059 -0.262 0.000 0.892 119 L HN 0.215 nan 8.230 nan 0.000 0.435 120 L N -0.982 120.140 121.223 -0.169 0.000 1.997 120 L HA -0.250 4.090 4.340 -0.000 0.000 0.216 120 L C 2.361 179.205 176.870 -0.044 0.000 1.074 120 L CA 1.999 56.753 54.840 -0.144 0.000 0.763 120 L CB -0.967 40.991 42.059 -0.168 0.000 0.890 120 L HN 0.298 nan 8.230 nan 0.000 0.434 121 L N -1.184 120.020 121.223 -0.032 0.000 2.156 121 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 121 L C 2.295 179.191 176.870 0.042 0.000 1.095 121 L CA 2.054 56.911 54.840 0.028 0.000 0.770 121 L CB -0.699 41.359 42.059 -0.001 0.000 0.914 121 L HN 0.354 nan 8.230 nan 0.000 0.439 122 T N -1.579 112.979 114.554 0.006 0.000 2.777 122 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 122 T C 1.884 176.609 174.700 0.041 0.000 1.040 122 T CA 1.507 63.621 62.100 0.022 0.000 1.141 122 T CB -0.190 68.678 68.868 -0.000 0.000 0.868 122 T HN 0.136 nan 8.240 nan 0.000 0.444 123 V N 1.255 121.171 119.914 0.004 0.000 2.720 123 V HA -0.111 4.009 4.120 -0.000 0.000 0.256 123 V C 2.280 178.471 176.094 0.163 0.000 1.082 123 V CA 1.360 63.636 62.300 -0.041 0.000 1.101 123 V CB -0.531 31.202 31.823 -0.150 0.000 0.693 123 V HN 0.500 nan 8.190 nan 0.000 0.479 124 M N -1.003 118.741 119.600 0.239 0.000 2.288 124 M HA -0.039 4.441 4.480 -0.000 0.000 0.266 124 M C 2.193 178.785 176.300 0.487 0.000 1.072 124 M CA 1.601 57.214 55.300 0.521 0.000 1.132 124 M CB -0.237 32.642 32.600 0.465 0.000 1.386 124 M HN 0.397 nan 8.290 nan 0.000 0.432 125 A N -0.225 122.763 122.820 0.281 0.000 1.854 125 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 125 A C 2.053 179.865 177.584 0.381 0.000 1.192 125 A CA 2.112 54.310 52.037 0.268 0.000 0.611 125 A CB -1.220 17.875 19.000 0.160 0.000 0.832 125 A HN 0.416 nan 8.150 nan 0.000 0.442 126 T N 0.824 115.549 114.554 0.285 0.000 2.624 126 T HA -0.271 4.079 4.350 -0.000 0.000 0.266 126 T C 2.114 177.092 174.700 0.463 0.000 1.050 126 T CA 2.388 64.668 62.100 0.301 0.000 1.163 126 T CB -0.652 68.252 68.868 0.061 0.000 0.861 126 T HN 0.658 nan 8.240 nan 0.000 0.443 127 A N 0.276 123.384 122.820 0.481 0.000 2.015 127 A HA 0.040 4.360 4.320 -0.000 0.000 0.219 127 A C 2.004 179.941 177.584 0.588 0.000 1.163 127 A CA 1.249 53.610 52.037 0.541 0.000 0.646 127 A CB -0.807 18.572 19.000 0.631 0.000 0.806 127 A HN 0.530 nan 8.150 nan 0.000 0.448 128 F N -0.217 120.008 119.950 0.458 0.000 2.234 128 F HA 0.010 4.537 4.527 -0.000 0.000 0.296 128 F C 2.114 178.063 175.800 0.249 0.000 1.089 128 F CA 1.698 59.886 58.000 0.313 0.000 1.343 128 F CB -0.159 38.915 39.000 0.124 0.000 1.040 128 F HN 0.134 nan 8.300 nan 0.000 0.498 129 M N -0.322 119.475 119.600 0.328 0.000 2.236 129 M HA 0.045 4.525 4.480 -0.000 0.000 0.266 129 M C 2.476 178.785 176.300 0.015 0.000 1.070 129 M CA 1.328 56.766 55.300 0.229 0.000 1.137 129 M CB -0.983 31.974 32.600 0.595 0.000 1.378 129 M HN 0.261 nan 8.290 nan 0.000 0.426 130 G N -0.503 108.254 108.800 -0.073 0.000 2.442 130 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 130 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 130 G C 1.299 176.108 174.900 -0.152 0.000 1.141 130 G CA 0.717 45.497 45.100 -0.534 0.000 0.763 130 G HN 0.432 nan 8.290 nan 0.000 0.554 131 Y N 0.910 121.119 120.300 -0.152 0.000 2.571 131 Y HA 0.136 4.686 4.550 -0.000 0.000 0.294 131 Y C 2.353 178.162 175.900 -0.150 0.000 1.141 131 Y CA 0.144 58.169 58.100 -0.126 0.000 1.308 131 Y CB 0.165 38.575 38.460 -0.084 0.000 1.002 131 Y HN 0.066 nan 8.280 nan 0.000 0.551 132 V N -0.367 119.397 119.914 -0.249 0.000 3.354 132 V HA -0.150 3.970 4.120 -0.000 0.000 0.258 132 V C 2.189 178.268 176.094 -0.026 0.000 1.159 132 V CA 0.677 62.808 62.300 -0.282 0.000 1.125 132 V CB -0.296 31.235 31.823 -0.488 0.000 0.774 132 V HN 0.299 nan 8.190 nan 0.000 0.464 133 L N 0.629 121.827 121.223 -0.042 0.000 2.013 133 L HA -0.143 4.196 4.340 -0.000 0.000 0.212 133 L C -0.126 176.886 176.870 0.237 0.000 1.073 133 L CA 1.936 56.828 54.840 0.088 0.000 0.753 133 L CB -1.881 40.113 42.059 -0.107 0.000 0.890 133 L HN 0.353 nan 8.230 nan 0.000 0.432 134 P HA -0.217 nan 4.420 nan 0.000 0.225 134 P C 0.123 177.594 177.300 0.285 0.000 1.148 134 P CA 0.762 63.959 63.100 0.162 0.000 0.779 134 P CB -0.058 31.613 31.700 -0.048 0.000 0.780 135 W N -0.452 120.836 121.300 -0.019 0.000 5.324 135 W HA -0.141 4.519 4.660 -0.000 0.000 0.404 135 W C -0.512 176.082 176.519 0.125 0.000 1.566 135 W CA 0.121 57.493 57.345 0.045 0.000 0.927 135 W CB -1.399 28.121 29.460 0.100 0.000 2.757 135 W HN -0.038 nan 8.180 nan 0.000 1.382 136 G N 0.947 109.742 108.800 -0.007 0.000 2.432 136 G HA2 0.340 4.300 3.960 -0.000 0.000 0.331 136 G HA3 0.340 4.300 3.960 -0.000 0.000 0.331 136 G C 0.255 175.100 174.900 -0.092 0.000 1.170 136 G CA 0.184 45.307 45.100 0.037 0.000 0.943 136 G HN 0.165 nan 8.290 nan 0.000 0.483 137 Q N 0.229 120.012 119.800 -0.028 0.000 2.231 137 Q HA -0.291 4.049 4.340 -0.000 0.000 0.217 137 Q C 2.307 178.390 176.000 0.139 0.000 1.013 137 Q CA 2.429 58.271 55.803 0.064 0.000 0.917 137 Q CB -0.237 28.526 28.738 0.041 0.000 0.968 137 Q HN 0.595 nan 8.270 nan 0.000 0.414 138 M N -0.977 118.635 119.600 0.021 0.000 2.098 138 M HA -0.072 4.408 4.480 -0.000 0.000 0.262 138 M C 1.989 178.241 176.300 -0.080 0.000 1.072 138 M CA 1.978 57.292 55.300 0.023 0.000 1.133 138 M CB -0.844 31.788 32.600 0.052 0.000 1.344 138 M HN 0.281 nan 8.290 nan 0.000 0.414 139 S N 0.379 115.873 115.700 -0.344 0.000 2.392 139 S HA -0.245 4.225 4.470 -0.000 0.000 0.225 139 S C 1.876 176.258 174.600 -0.363 0.000 1.041 139 S CA 1.727 59.643 58.200 -0.474 0.000 1.100 139 S CB -1.544 61.328 63.200 -0.547 0.000 1.029 139 S HN 0.484 nan 8.310 nan 0.000 0.424 140 F N 1.511 121.099 119.950 -0.603 0.000 2.054 140 F HA -0.301 4.226 4.527 -0.000 0.000 0.294 140 F C 2.176 177.581 175.800 -0.660 0.000 1.126 140 F CA 2.057 59.532 58.000 -0.875 0.000 1.226 140 F CB -0.775 37.599 39.000 -1.045 0.000 0.947 140 F HN 0.215 nan 8.300 nan 0.000 0.509 141 W N 0.108 121.380 121.300 -0.047 0.000 2.358 141 W HA -0.033 4.627 4.660 -0.000 0.000 0.303 141 W C 2.706 179.161 176.519 -0.106 0.000 1.208 141 W CA 1.413 58.731 57.345 -0.045 0.000 1.274 141 W CB -1.339 28.135 29.460 0.024 0.000 1.138 141 W HN 0.185 nan 8.180 nan 0.000 0.515 142 G N 0.047 108.880 108.800 0.054 0.000 2.450 142 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.220 142 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.220 142 G C 1.628 176.529 174.900 0.001 0.000 1.130 142 G CA 1.326 46.443 45.100 0.029 0.000 0.760 142 G HN 0.324 nan 8.290 nan 0.000 0.557 143 A N 0.562 123.261 122.820 -0.202 0.000 1.897 143 A HA 0.055 4.375 4.320 -0.000 0.000 0.215 143 A C 2.588 180.175 177.584 0.005 0.000 1.181 143 A CA 2.300 54.229 52.037 -0.180 0.000 0.620 143 A CB -0.821 17.898 19.000 -0.468 0.000 0.821 143 A HN 0.327 nan 8.150 nan 0.000 0.443 144 T N -0.055 114.379 114.554 -0.199 0.000 2.708 144 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 144 T C 1.761 176.573 174.700 0.186 0.000 1.037 144 T CA 1.718 63.768 62.100 -0.084 0.000 1.146 144 T CB -0.746 67.892 68.868 -0.384 0.000 0.865 144 T HN 0.165 nan 8.240 nan 0.000 0.435 145 V N 1.359 121.372 119.914 0.165 0.000 2.667 145 V HA -0.048 4.072 4.120 -0.000 0.000 0.252 145 V C 2.464 178.675 176.094 0.194 0.000 1.065 145 V CA 0.729 63.151 62.300 0.203 0.000 1.083 145 V CB -0.782 31.170 31.823 0.215 0.000 0.692 145 V HN 0.359 nan 8.190 nan 0.000 0.468 146 I N 0.625 121.328 120.570 0.221 0.000 2.193 146 I HA -0.142 4.028 4.170 -0.000 0.000 0.240 146 I C 2.590 178.790 176.117 0.138 0.000 1.084 146 I CA 1.727 63.130 61.300 0.171 0.000 1.365 146 I CB -1.689 36.448 38.000 0.229 0.000 1.064 146 I HN 0.275 nan 8.210 nan 0.000 0.410 147 T N 1.312 116.024 114.554 0.264 0.000 2.652 147 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 147 T C 1.799 176.539 174.700 0.067 0.000 1.039 147 T CA 1.826 64.061 62.100 0.225 0.000 1.153 147 T CB -0.389 68.806 68.868 0.546 0.000 0.863 147 T HN 0.199 nan 8.240 nan 0.000 0.428 148 N N 1.087 119.903 118.700 0.193 0.000 2.272 148 N HA -0.065 4.675 4.740 -0.000 0.000 0.185 148 N C 1.507 177.038 175.510 0.036 0.000 1.014 148 N CA 0.560 53.675 53.050 0.107 0.000 0.870 148 N CB -0.554 38.091 38.487 0.263 0.000 0.975 148 N HN 0.237 nan 8.380 nan 0.000 0.433 149 L N -0.085 121.166 121.223 0.047 0.000 2.549 149 L HA 0.041 4.381 4.340 -0.000 0.000 0.229 149 L C 1.546 178.399 176.870 -0.029 0.000 1.158 149 L CA 0.701 55.546 54.840 0.007 0.000 0.842 149 L CB -0.211 41.853 42.059 0.009 0.000 0.952 149 L HN 0.146 nan 8.230 nan 0.000 0.452 150 L N -1.468 119.727 121.223 -0.047 0.000 2.446 150 L HA 0.062 4.402 4.340 -0.000 0.000 0.219 150 L C 2.329 179.154 176.870 -0.075 0.000 1.116 150 L CA 1.198 55.996 54.840 -0.070 0.000 0.844 150 L CB -0.284 41.717 42.059 -0.097 0.000 0.970 150 L HN 0.426 nan 8.230 nan 0.000 0.457 151 S N -1.537 114.116 115.700 -0.079 0.000 2.660 151 S HA 0.088 4.558 4.470 -0.000 0.000 0.223 151 S C 1.907 176.483 174.600 -0.040 0.000 0.963 151 S CA 0.431 58.587 58.200 -0.073 0.000 0.932 151 S CB -0.322 62.834 63.200 -0.073 0.000 0.775 151 S HN 0.304 nan 8.310 nan 0.000 0.531 152 A N 1.385 124.185 122.820 -0.032 0.000 1.968 152 A HA 0.247 4.567 4.320 -0.000 0.000 0.217 152 A C 0.762 178.336 177.584 -0.017 0.000 1.169 152 A CA 0.298 52.322 52.037 -0.022 0.000 0.638 152 A CB -0.631 18.356 19.000 -0.022 0.000 0.812 152 A HN 0.522 nan 8.150 nan 0.000 0.446 153 I N 1.521 122.080 120.570 -0.018 0.000 2.668 153 I HA 0.033 4.203 4.170 -0.000 0.000 0.285 153 I C -0.924 175.199 176.117 0.010 0.000 1.168 153 I CA -1.464 59.837 61.300 0.001 0.000 1.424 153 I CB 0.351 38.350 38.000 -0.002 0.000 1.377 153 I HN 0.141 nan 8.210 nan 0.000 0.560 154 P HA -0.200 nan 4.420 nan 0.000 0.213 154 P C 1.420 178.696 177.300 -0.039 0.000 1.170 154 P CA 1.846 64.956 63.100 0.017 0.000 0.898 154 P CB 0.021 31.788 31.700 0.111 0.000 0.787 155 Y N -0.019 120.262 120.300 -0.031 0.000 2.201 155 Y HA -0.041 4.509 4.550 -0.000 0.000 0.292 155 Y C 2.637 178.513 175.900 -0.039 0.000 1.119 155 Y CA 0.934 59.014 58.100 -0.032 0.000 1.127 155 Y CB -0.757 37.684 38.460 -0.032 0.000 1.019 155 Y HN -0.139 nan 8.280 nan 0.000 0.514 156 I N -2.831 117.802 120.570 0.106 0.000 2.405 156 I HA 0.193 4.363 4.170 -0.000 0.000 0.236 156 I C 2.318 178.421 176.117 -0.023 0.000 1.071 156 I CA 1.243 62.554 61.300 0.018 0.000 1.398 156 I CB -1.671 36.320 38.000 -0.015 0.000 1.162 156 I HN 0.267 nan 8.210 nan 0.000 0.432 157 G N 2.434 111.217 108.800 -0.029 0.000 3.760 157 G HA2 -0.485 3.475 3.960 -0.000 0.000 0.272 157 G HA3 -0.485 3.475 3.960 -0.000 0.000 0.272 157 G C 1.442 176.294 174.900 -0.080 0.000 0.944 157 G CA 3.429 48.496 45.100 -0.055 0.000 0.841 157 G HN 0.546 nan 8.290 nan 0.000 1.355 158 T N 0.983 115.496 114.554 -0.068 0.000 2.572 158 T HA -0.363 3.987 4.350 -0.000 0.000 0.258 158 T C 2.058 176.717 174.700 -0.068 0.000 1.154 158 T CA 2.005 64.066 62.100 -0.064 0.000 1.157 158 T CB -0.662 68.189 68.868 -0.030 0.000 0.856 158 T HN 0.460 nan 8.240 nan 0.000 0.443 159 N N 1.146 119.819 118.700 -0.045 0.000 2.025 159 N HA -0.069 4.671 4.740 -0.000 0.000 0.194 159 N C 1.900 177.379 175.510 -0.052 0.000 1.044 159 N CA 1.357 54.384 53.050 -0.038 0.000 0.851 159 N CB -0.722 37.745 38.487 -0.033 0.000 1.036 159 N HN 0.337 nan 8.380 nan 0.000 0.422 160 L N 1.222 122.403 121.223 -0.071 0.000 2.081 160 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 160 L C 2.084 178.910 176.870 -0.073 0.000 1.080 160 L CA 1.358 56.165 54.840 -0.054 0.000 0.754 160 L CB -0.674 41.333 42.059 -0.087 0.000 0.893 160 L HN -0.065 nan 8.230 nan 0.000 0.433 161 V N -0.021 119.758 119.914 -0.226 0.000 2.490 161 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 161 V C 2.486 178.190 176.094 -0.651 0.000 1.061 161 V CA 2.070 64.054 62.300 -0.526 0.000 1.064 161 V CB -0.620 30.780 31.823 -0.706 0.000 0.670 161 V HN 0.561 nan 8.190 nan 0.000 0.461 162 E N -1.729 118.272 120.200 -0.332 0.000 2.347 162 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 162 E C 1.840 178.429 176.600 -0.019 0.000 1.008 162 E CA 1.120 57.419 56.400 -0.168 0.000 0.852 162 E CB -0.065 29.550 29.700 -0.142 0.000 0.783 162 E HN 0.830 nan 8.360 nan 0.000 0.505 163 W N 1.176 122.372 121.300 -0.173 0.000 2.539 163 W HA 0.045 4.705 4.660 0.000 0.000 0.299 163 W C 1.732 178.204 176.519 -0.078 0.000 1.165 163 W CA 0.604 57.885 57.345 -0.107 0.000 1.400 163 W CB -0.257 29.141 29.460 -0.103 0.000 1.123 163 W HN -0.150 nan 8.180 nan 0.000 0.533 164 I N -0.044 120.507 120.570 -0.032 0.000 2.118 164 I HA -0.367 3.803 4.170 -0.000 0.000 0.241 164 I C 2.115 178.181 176.117 -0.085 0.000 1.070 164 I CA 1.668 62.847 61.300 -0.202 0.000 1.327 164 I CB -0.805 37.142 38.000 -0.087 0.000 1.034 164 I HN 0.077 nan 8.210 nan 0.000 0.405 165 W N 0.779 122.034 121.300 -0.076 0.000 2.465 165 W HA 0.118 4.778 4.660 0.000 0.000 0.268 165 W C 1.767 178.232 176.519 -0.090 0.000 1.242 165 W CA 1.183 58.508 57.345 -0.033 0.000 1.248 165 W CB -1.366 28.090 29.460 -0.006 0.000 1.118 165 W HN 0.365 nan 8.180 nan 0.000 0.587 166 G N 0.761 109.594 108.800 0.054 0.000 2.272 166 G HA2 0.146 4.105 3.960 -0.000 0.000 0.280 166 G HA3 0.146 4.105 3.960 -0.000 0.000 0.280 166 G C 0.496 175.398 174.900 0.004 0.000 1.067 166 G CA 0.455 45.534 45.100 -0.036 0.000 0.902 166 G HN 0.832 nan 8.290 nan 0.000 0.500 167 G N -2.083 106.712 108.800 -0.008 0.000 2.332 167 G HA2 0.424 4.384 3.960 -0.000 0.000 0.265 167 G HA3 0.424 4.384 3.960 -0.000 0.000 0.265 167 G C 0.109 174.952 174.900 -0.096 0.000 1.329 167 G CA 0.152 45.188 45.100 -0.106 0.000 0.949 167 G HN 0.577 nan 8.290 nan 0.000 0.476 168 F N 1.349 121.436 119.950 0.228 0.000 2.698 168 F HA 0.426 4.953 4.527 -0.000 0.000 0.295 168 F C 1.910 177.841 175.800 0.220 0.000 1.124 168 F CA 1.091 59.263 58.000 0.287 0.000 1.426 168 F CB 0.787 39.885 39.000 0.163 0.000 1.120 168 F HN 0.666 nan 8.300 nan 0.000 0.583 169 S N -1.103 114.638 115.700 0.069 0.000 3.728 169 S HA 0.493 4.963 4.470 -0.000 0.000 0.253 169 S C -0.158 173.964 174.600 -0.797 0.000 1.032 169 S CA -0.210 57.736 58.200 -0.424 0.000 1.323 169 S CB 0.989 64.099 63.200 -0.149 0.000 1.223 169 S HN -0.266 nan 8.310 nan 0.000 0.728 170 V N 2.282 121.839 119.914 -0.595 0.000 2.778 170 V HA 0.425 4.545 4.120 -0.000 0.000 0.356 170 V C -0.585 175.528 176.094 0.031 0.000 1.283 170 V CA -0.525 61.508 62.300 -0.446 0.000 1.247 170 V CB -0.234 31.118 31.823 -0.786 0.000 1.408 170 V HN 0.611 nan 8.190 nan 0.000 0.620 171 D N 0.813 121.238 120.400 0.043 0.000 2.356 171 D HA 0.168 4.808 4.640 -0.000 0.000 0.258 171 D C 1.393 177.662 176.300 -0.051 0.000 1.279 171 D CA -0.196 53.858 54.000 0.091 0.000 1.016 171 D CB 0.802 41.653 40.800 0.084 0.000 1.107 171 D HN 0.121 nan 8.370 nan 0.000 0.544 172 K N 0.475 120.809 120.400 -0.110 0.000 2.108 172 K HA -0.317 4.003 4.320 -0.000 0.000 0.219 172 K C 1.893 178.428 176.600 -0.109 0.000 1.054 172 K CA 2.336 58.516 56.287 -0.178 0.000 0.945 172 K CB -0.442 31.984 32.500 -0.123 0.000 0.728 172 K HN 0.403 nan 8.250 nan 0.000 0.462 173 A N 0.788 123.582 122.820 -0.043 0.000 1.896 173 A HA -0.308 4.012 4.320 -0.000 0.000 0.220 173 A C 2.399 180.001 177.584 0.029 0.000 1.206 173 A CA 2.679 54.709 52.037 -0.012 0.000 0.647 173 A CB -1.404 17.597 19.000 0.001 0.000 0.828 173 A HN 0.420 nan 8.150 nan 0.000 0.455 174 T N -0.835 113.765 114.554 0.078 0.000 2.833 174 T HA -0.079 4.271 4.350 -0.000 0.000 0.269 174 T C 1.752 176.684 174.700 0.386 0.000 1.054 174 T CA 1.463 63.720 62.100 0.262 0.000 1.135 174 T CB -0.308 68.809 68.868 0.414 0.000 0.869 174 T HN 0.369 nan 8.240 nan 0.000 0.466 175 L N 0.257 121.537 121.223 0.094 0.000 2.179 175 L HA 0.088 4.428 4.340 -0.000 0.000 0.208 175 L C 2.441 179.393 176.870 0.137 0.000 1.096 175 L CA 1.640 56.466 54.840 -0.025 0.000 0.779 175 L CB -0.655 41.027 42.059 -0.628 0.000 0.922 175 L HN 0.097 nan 8.230 nan 0.000 0.443 176 T N -0.983 113.623 114.554 0.087 0.000 2.978 176 T HA -0.043 4.307 4.350 -0.000 0.000 0.262 176 T C 1.990 176.815 174.700 0.208 0.000 1.063 176 T CA 0.813 62.994 62.100 0.135 0.000 1.140 176 T CB 0.030 68.918 68.868 0.034 0.000 0.886 176 T HN 0.255 nan 8.240 nan 0.000 0.470 177 R N 0.301 120.900 120.500 0.165 0.000 2.082 177 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 177 R C 2.040 178.537 176.300 0.327 0.000 1.136 177 R CA 1.857 58.073 56.100 0.193 0.000 0.935 177 R CB -0.534 29.770 30.300 0.006 0.000 0.842 177 R HN 0.372 nan 8.270 nan 0.000 0.430 178 F N -0.661 119.490 119.950 0.335 0.000 2.202 178 F HA -0.203 4.324 4.527 -0.000 0.000 0.301 178 F C 2.080 178.085 175.800 0.342 0.000 1.082 178 F CA 0.946 59.146 58.000 0.333 0.000 1.313 178 F CB -0.548 38.565 39.000 0.189 0.000 1.024 178 F HN 0.043 nan 8.300 nan 0.000 0.495 179 F N 0.898 121.040 119.950 0.320 0.000 2.171 179 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 179 F C 2.220 178.156 175.800 0.228 0.000 1.090 179 F CA 1.107 59.252 58.000 0.243 0.000 1.293 179 F CB -0.628 38.502 39.000 0.216 0.000 1.013 179 F HN -0.081 nan 8.300 nan 0.000 0.486 180 A N -0.132 122.719 122.820 0.053 0.000 1.874 180 A HA -0.050 4.269 4.320 -0.000 0.000 0.214 180 A C 2.041 179.492 177.584 -0.222 0.000 1.189 180 A CA 1.362 53.257 52.037 -0.236 0.000 0.615 180 A CB -1.457 17.316 19.000 -0.378 0.000 0.830 180 A HN 0.381 nan 8.150 nan 0.000 0.443 181 F N -0.559 119.418 119.950 0.046 0.000 2.171 181 F HA -0.126 4.401 4.527 -0.000 0.000 0.300 181 F C 2.265 178.153 175.800 0.147 0.000 1.090 181 F CA 1.576 59.620 58.000 0.074 0.000 1.293 181 F CB -0.862 38.157 39.000 0.031 0.000 1.013 181 F HN 0.453 nan 8.300 nan 0.000 0.486 182 H N -0.574 118.646 119.070 0.249 0.000 2.353 182 H HA -0.241 4.315 4.556 -0.000 0.000 0.300 182 H C 2.040 177.429 175.328 0.102 0.000 1.090 182 H CA 1.766 57.917 56.048 0.171 0.000 1.327 182 H CB -0.522 29.332 29.762 0.152 0.000 1.383 182 H HN 0.187 nan 8.280 nan 0.000 0.508 183 F N -0.065 119.849 119.950 -0.059 0.000 2.234 183 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 183 F C 2.210 178.055 175.800 0.076 0.000 1.087 183 F CA 1.167 59.100 58.000 -0.112 0.000 1.340 183 F CB -0.241 38.583 39.000 -0.294 0.000 1.031 183 F HN 0.320 nan 8.300 nan 0.000 0.500 184 I N -1.294 119.496 120.570 0.366 0.000 3.854 184 I HA -0.044 4.126 4.170 -0.000 0.000 0.312 184 I C 1.824 178.089 176.117 0.246 0.000 1.273 184 I CA 0.184 61.700 61.300 0.360 0.000 1.298 184 I CB -0.005 38.086 38.000 0.151 0.000 1.071 184 I HN 0.125 nan 8.210 nan 0.000 0.428 185 L N 2.584 123.894 121.223 0.146 0.000 1.961 185 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 185 L C -0.767 176.092 176.870 -0.019 0.000 1.072 185 L CA 2.536 57.421 54.840 0.076 0.000 0.749 185 L CB -1.763 40.346 42.059 0.084 0.000 0.889 185 L HN 0.041 nan 8.230 nan 0.000 0.432 186 P HA -0.192 nan 4.420 nan 0.000 0.216 186 P C 1.557 178.652 177.300 -0.341 0.000 1.150 186 P CA 1.680 64.577 63.100 -0.338 0.000 0.843 186 P CB -0.165 31.195 31.700 -0.566 0.000 0.787 187 F N -1.461 118.450 119.950 -0.065 0.000 2.146 187 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 187 F C 2.242 178.041 175.800 -0.001 0.000 1.096 187 F CA 1.062 59.048 58.000 -0.023 0.000 1.275 187 F CB -1.235 37.773 39.000 0.013 0.000 1.008 187 F HN -0.182 nan 8.300 nan 0.000 0.480 188 I N -0.159 120.502 120.570 0.152 0.000 2.202 188 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 188 I C 2.363 178.513 176.117 0.055 0.000 1.091 188 I CA 1.192 62.554 61.300 0.104 0.000 1.368 188 I CB -0.463 37.592 38.000 0.091 0.000 1.058 188 I HN 0.043 nan 8.210 nan 0.000 0.410 189 I N -0.261 120.318 120.570 0.015 0.000 2.248 189 I HA -0.382 3.788 4.170 -0.000 0.000 0.248 189 I C 2.609 178.727 176.117 0.001 0.000 1.107 189 I CA 1.554 62.849 61.300 -0.008 0.000 1.373 189 I CB -0.323 37.647 38.000 -0.050 0.000 1.055 189 I HN 0.333 nan 8.210 nan 0.000 0.418 190 M N 0.336 119.932 119.600 -0.007 0.000 2.149 190 M HA -0.247 4.232 4.480 -0.000 0.000 0.261 190 M C 2.422 178.748 176.300 0.045 0.000 1.064 190 M CA 2.131 57.441 55.300 0.016 0.000 1.102 190 M CB -0.167 32.439 32.600 0.010 0.000 1.369 190 M HN 0.329 nan 8.290 nan 0.000 0.408 191 A N 0.668 123.521 122.820 0.056 0.000 1.877 191 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 191 A C 1.726 179.343 177.584 0.055 0.000 1.186 191 A CA 1.488 53.560 52.037 0.059 0.000 0.620 191 A CB -0.700 18.338 19.000 0.063 0.000 0.822 191 A HN 0.482 nan 8.150 nan 0.000 0.443 192 I N 0.486 121.085 120.570 0.048 0.000 2.127 192 I HA -0.239 3.931 4.170 -0.000 0.000 0.241 192 I C 2.945 179.103 176.117 0.068 0.000 1.075 192 I CA 0.967 62.297 61.300 0.050 0.000 1.334 192 I CB -1.703 36.309 38.000 0.021 0.000 1.040 192 I HN 0.331 nan 8.210 nan 0.000 0.405 193 A N 0.341 123.193 122.820 0.053 0.000 1.884 193 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 193 A C 2.448 180.094 177.584 0.103 0.000 1.197 193 A CA 2.561 54.650 52.037 0.087 0.000 0.637 193 A CB -0.844 18.192 19.000 0.061 0.000 0.827 193 A HN 0.422 nan 8.150 nan 0.000 0.450 194 M N -1.051 118.585 119.600 0.059 0.000 2.108 194 M HA -0.149 4.330 4.480 -0.000 0.000 0.261 194 M C 2.122 178.430 176.300 0.013 0.000 1.066 194 M CA 1.495 56.809 55.300 0.024 0.000 1.107 194 M CB -0.390 32.228 32.600 0.031 0.000 1.356 194 M HN 0.279 nan 8.290 nan 0.000 0.406 195 V N -0.338 119.612 119.914 0.060 0.000 2.332 195 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 195 V C 2.240 178.438 176.094 0.173 0.000 1.055 195 V CA 2.439 64.792 62.300 0.090 0.000 1.038 195 V CB -0.962 30.942 31.823 0.134 0.000 0.651 195 V HN 0.555 nan 8.190 nan 0.000 0.450 196 H N -0.319 118.789 119.070 0.064 0.000 2.253 196 H HA -0.202 4.354 4.556 -0.000 0.000 0.296 196 H C 2.027 177.334 175.328 -0.036 0.000 1.074 196 H CA 2.302 58.381 56.048 0.052 0.000 1.263 196 H CB -0.438 29.329 29.762 0.009 0.000 1.363 196 H HN 0.195 nan 8.280 nan 0.000 0.489 197 L N 0.085 121.170 121.223 -0.231 0.000 2.034 197 L HA -0.203 4.137 4.340 -0.000 0.000 0.217 197 L C 2.730 179.281 176.870 -0.533 0.000 1.077 197 L CA 1.896 56.431 54.840 -0.509 0.000 0.769 197 L CB -1.206 40.609 42.059 -0.407 0.000 0.890 197 L HN 0.528 nan 8.230 nan 0.000 0.435 198 L N -1.675 119.383 121.223 -0.275 0.000 1.963 198 L HA -0.318 4.022 4.340 -0.000 0.000 0.220 198 L C 2.350 179.089 176.870 -0.219 0.000 1.076 198 L CA 1.996 56.695 54.840 -0.235 0.000 0.772 198 L CB -0.572 41.340 42.059 -0.245 0.000 0.892 198 L HN 0.152 nan 8.230 nan 0.000 0.435 199 F N -0.783 119.101 119.950 -0.111 0.000 2.120 199 F HA -0.281 4.246 4.527 -0.000 0.000 0.300 199 F C 2.266 178.005 175.800 -0.102 0.000 1.095 199 F CA 1.994 59.955 58.000 -0.066 0.000 1.249 199 F CB -0.750 38.237 39.000 -0.023 0.000 0.995 199 F HN 0.169 nan 8.300 nan 0.000 0.480 200 L N -0.590 120.587 121.223 -0.076 0.000 2.141 200 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 200 L C 2.159 178.994 176.870 -0.059 0.000 1.094 200 L CA 1.840 56.549 54.840 -0.218 0.000 0.763 200 L CB -0.785 41.002 42.059 -0.454 0.000 0.908 200 L HN 0.219 nan 8.230 nan 0.000 0.437 201 H N -1.056 117.936 119.070 -0.130 0.000 2.560 201 H HA -0.071 4.485 4.556 -0.000 0.000 0.283 201 H C 1.405 176.692 175.328 -0.068 0.000 1.028 201 H CA 0.703 56.676 56.048 -0.127 0.000 1.221 201 H CB 0.313 29.976 29.762 -0.166 0.000 1.363 201 H HN 0.543 nan 8.280 nan 0.000 0.594 202 E N -0.118 120.142 120.200 0.099 0.000 2.452 202 E HA -0.023 4.327 4.350 -0.000 0.000 0.197 202 E C 1.155 177.825 176.600 0.117 0.000 1.022 202 E CA 0.916 57.368 56.400 0.086 0.000 0.890 202 E CB 0.651 30.409 29.700 0.098 0.000 0.918 202 E HN 0.476 nan 8.360 nan 0.000 0.496 203 T N -3.606 111.045 114.554 0.162 0.000 3.186 203 T HA 0.334 4.684 4.350 -0.000 0.000 0.292 203 T C 0.747 175.589 174.700 0.238 0.000 0.915 203 T CA 0.073 62.312 62.100 0.231 0.000 0.902 203 T CB 0.956 70.060 68.868 0.395 0.000 1.192 203 T HN 0.187 nan 8.240 nan 0.000 0.563 204 G N 2.015 110.893 108.800 0.129 0.000 2.916 204 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.533 204 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.533 204 G C -0.299 174.664 174.900 0.106 0.000 1.516 204 G CA -0.532 44.613 45.100 0.074 0.000 0.944 204 G HN 1.004 nan 8.290 nan 0.000 0.555 205 S N 0.809 116.548 115.700 0.065 0.000 2.509 205 S HA 0.194 4.664 4.470 -0.000 0.000 0.287 205 S C 0.995 175.700 174.600 0.175 0.000 1.248 205 S CA 0.134 58.406 58.200 0.119 0.000 1.089 205 S CB 0.661 63.891 63.200 0.049 0.000 0.900 205 S HN 0.861 nan 8.310 nan 0.000 0.496 206 N N 2.448 121.371 118.700 0.373 0.000 2.288 206 N HA 0.057 4.797 4.740 -0.000 0.000 0.237 206 N C -0.348 175.210 175.510 0.080 0.000 1.311 206 N CA -0.276 52.946 53.050 0.286 0.000 0.909 206 N CB 0.333 39.067 38.487 0.411 0.000 1.167 206 N HN 0.762 nan 8.380 nan 0.000 0.476 207 N N -0.339 118.356 118.700 -0.010 0.000 2.509 207 N HA 0.415 5.155 4.740 -0.000 0.000 0.280 207 N C -2.584 172.857 175.510 -0.116 0.000 1.306 207 N CA -1.636 51.267 53.050 -0.246 0.000 0.782 207 N CB 0.800 39.180 38.487 -0.178 0.000 1.493 207 N HN 0.199 nan 8.380 nan 0.000 0.498 208 P HA -0.139 nan 4.420 nan 0.000 0.216 208 P C 1.008 178.302 177.300 -0.010 0.000 1.150 208 P CA 2.329 65.427 63.100 -0.005 0.000 0.843 208 P CB -0.135 31.613 31.700 0.079 0.000 0.787 209 T N -4.829 109.702 114.554 -0.038 0.000 2.867 209 T HA 0.092 4.442 4.350 -0.000 0.000 0.268 209 T C 1.818 176.532 174.700 0.024 0.000 1.057 209 T CA 1.199 63.287 62.100 -0.020 0.000 1.136 209 T CB -1.241 67.746 68.868 0.197 0.000 0.874 209 T HN 0.277 nan 8.240 nan 0.000 0.466 210 G N 1.136 109.961 108.800 0.041 0.000 2.217 210 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.246 210 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.246 210 G C 0.035 174.969 174.900 0.057 0.000 0.990 210 G CA 0.048 45.181 45.100 0.056 0.000 0.627 210 G HN 0.626 nan 8.290 nan 0.000 0.522 211 I N 1.656 122.277 120.570 0.085 0.000 2.612 211 I HA 0.489 4.659 4.170 -0.000 0.000 0.295 211 I C 1.287 177.419 176.117 0.026 0.000 1.011 211 I CA -0.389 60.946 61.300 0.059 0.000 1.326 211 I CB 1.538 39.595 38.000 0.096 0.000 1.427 211 I HN 0.064 nan 8.210 nan 0.000 0.537 212 S N 1.678 117.383 115.700 0.009 0.000 2.566 212 S HA 0.019 4.489 4.470 -0.000 0.000 0.280 212 S C 0.949 175.555 174.600 0.009 0.000 1.343 212 S CA 0.010 58.213 58.200 0.004 0.000 1.036 212 S CB 0.393 63.593 63.200 -0.001 0.000 0.866 212 S HN 0.781 nan 8.310 nan 0.000 0.526 213 S N 1.028 116.730 115.700 0.004 0.000 2.559 213 S HA 0.136 4.606 4.470 -0.000 0.000 0.226 213 S C 0.689 175.290 174.600 0.002 0.000 1.000 213 S CA -0.407 57.792 58.200 -0.002 0.000 0.948 213 S CB 0.072 63.261 63.200 -0.019 0.000 0.870 213 S HN 0.629 nan 8.310 nan 0.000 0.497 214 D N 2.761 123.164 120.400 0.006 0.000 2.239 214 D HA -0.127 4.513 4.640 -0.000 0.000 0.202 214 D C 2.075 178.379 176.300 0.007 0.000 0.993 214 D CA 1.547 55.551 54.000 0.007 0.000 0.874 214 D CB -0.348 40.457 40.800 0.008 0.000 0.922 214 D HN 0.581 nan 8.370 nan 0.000 0.464 215 V N -2.147 117.771 119.914 0.006 0.000 3.306 215 V HA 0.036 4.156 4.120 -0.000 0.000 0.264 215 V C 0.483 176.579 176.094 0.004 0.000 1.149 215 V CA 0.751 63.054 62.300 0.006 0.000 1.143 215 V CB 0.198 32.025 31.823 0.007 0.000 0.767 215 V HN -0.147 nan 8.190 nan 0.000 0.476 216 D N 1.440 121.841 120.400 0.001 0.000 2.408 216 D HA 0.353 4.993 4.640 -0.000 0.000 0.261 216 D C -0.768 175.532 176.300 -0.001 0.000 1.190 216 D CA -0.195 53.802 54.000 -0.004 0.000 0.910 216 D CB 0.896 41.689 40.800 -0.012 0.000 1.097 216 D HN 0.349 nan 8.370 nan 0.000 0.522 217 K N 2.660 123.067 120.400 0.012 0.000 2.375 217 K HA 0.586 4.906 4.320 -0.000 0.000 0.249 217 K C -0.141 176.494 176.600 0.057 0.000 0.942 217 K CA -0.754 55.551 56.287 0.031 0.000 0.806 217 K CB 2.668 35.186 32.500 0.030 0.000 1.227 217 K HN 0.362 nan 8.250 nan 0.000 0.430 218 I N 1.871 122.503 120.570 0.105 0.000 2.785 218 I HA 0.304 4.474 4.170 -0.000 0.000 0.302 218 I C -2.375 173.921 176.117 0.298 0.000 1.069 218 I CA -2.814 58.587 61.300 0.167 0.000 1.045 218 I CB 2.220 40.278 38.000 0.097 0.000 1.236 218 I HN 0.154 nan 8.210 nan 0.000 0.429 219 P HA -0.027 nan 4.420 nan 0.000 0.262 219 P C 0.196 177.774 177.300 0.463 0.000 1.199 219 P CA 0.409 63.727 63.100 0.363 0.000 0.763 219 P CB 0.170 32.045 31.700 0.292 0.000 0.790 220 F N 3.913 124.021 119.950 0.264 0.000 2.234 220 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 220 F C 2.335 178.294 175.800 0.265 0.000 1.087 220 F CA 1.626 59.821 58.000 0.325 0.000 1.340 220 F CB -0.288 38.806 39.000 0.157 0.000 1.031 220 F HN 0.441 nan 8.300 nan 0.000 0.500 221 H N 0.418 119.660 119.070 0.287 0.000 2.270 221 H HA -0.066 4.490 4.556 -0.000 0.000 0.299 221 H C -0.799 174.485 175.328 -0.074 0.000 1.077 221 H CA 2.403 58.529 56.048 0.130 0.000 1.294 221 H CB -1.526 28.294 29.762 0.097 0.000 1.371 221 H HN 0.066 nan 8.280 nan 0.000 0.491 222 P HA -0.194 nan 4.420 nan 0.000 0.215 222 P C 0.778 177.617 177.300 -0.768 0.000 1.163 222 P CA 1.966 64.692 63.100 -0.623 0.000 0.894 222 P CB -0.135 31.081 31.700 -0.808 0.000 0.791 223 Y N -3.517 116.622 120.300 -0.269 0.000 2.284 223 Y HA 0.064 4.614 4.550 -0.000 0.000 0.293 223 Y C 2.471 178.031 175.900 -0.567 0.000 1.140 223 Y CA 0.752 58.591 58.100 -0.435 0.000 1.153 223 Y CB -1.408 36.714 38.460 -0.564 0.000 1.114 223 Y HN -0.125 nan 8.280 nan 0.000 0.521 224 Y N 0.400 120.492 120.300 -0.346 0.000 2.509 224 Y HA -0.140 4.410 4.550 -0.000 0.000 0.293 224 Y C 2.679 178.194 175.900 -0.640 0.000 1.133 224 Y CA 1.217 58.922 58.100 -0.660 0.000 1.283 224 Y CB -0.972 36.700 38.460 -1.314 0.000 1.001 224 Y HN 0.254 nan 8.280 nan 0.000 0.555 225 T N -1.417 112.895 114.554 -0.403 0.000 2.746 225 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 225 T C 1.746 176.344 174.700 -0.170 0.000 1.039 225 T CA 1.626 63.603 62.100 -0.204 0.000 1.142 225 T CB -0.453 68.282 68.868 -0.220 0.000 0.866 225 T HN 0.189 nan 8.240 nan 0.000 0.444 226 I N 1.145 121.586 120.570 -0.215 0.000 2.286 226 I HA 0.046 4.216 4.170 -0.000 0.000 0.245 226 I C 2.584 178.632 176.117 -0.115 0.000 1.104 226 I CA 1.058 62.268 61.300 -0.150 0.000 1.397 226 I CB -1.347 36.561 38.000 -0.154 0.000 1.072 226 I HN 0.290 nan 8.210 nan 0.000 0.417 227 K N 1.043 121.361 120.400 -0.137 0.000 2.020 227 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 227 K C 1.827 178.403 176.600 -0.041 0.000 1.050 227 K CA 2.161 58.395 56.287 -0.088 0.000 0.929 227 K CB -0.139 32.319 32.500 -0.071 0.000 0.714 227 K HN 0.235 nan 8.250 nan 0.000 0.443 228 D N 0.456 120.845 120.400 -0.017 0.000 2.123 228 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 228 D C 1.818 178.119 176.300 0.003 0.000 0.992 228 D CA 1.030 55.046 54.000 0.026 0.000 0.833 228 D CB -0.154 40.703 40.800 0.095 0.000 0.954 228 D HN 0.102 nan 8.370 nan 0.000 0.455 229 I N 0.216 120.777 120.570 -0.015 0.000 2.226 229 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 229 I C 2.293 178.392 176.117 -0.030 0.000 1.100 229 I CA 0.530 61.818 61.300 -0.020 0.000 1.374 229 I CB -0.170 37.812 38.000 -0.030 0.000 1.057 229 I HN 0.003 nan 8.210 nan 0.000 0.413 230 L N 0.527 121.724 121.223 -0.043 0.000 1.989 230 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 230 L C 2.474 179.314 176.870 -0.050 0.000 1.071 230 L CA 2.246 57.058 54.840 -0.047 0.000 0.749 230 L CB -1.262 40.763 42.059 -0.057 0.000 0.890 230 L HN 0.268 nan 8.230 nan 0.000 0.431 231 G N -0.873 107.893 108.800 -0.057 0.000 2.513 231 G HA2 -0.395 3.564 3.960 -0.000 0.000 0.219 231 G HA3 -0.395 3.564 3.960 -0.000 0.000 0.219 231 G C 1.616 176.476 174.900 -0.066 0.000 1.160 231 G CA 1.231 46.281 45.100 -0.083 0.000 0.767 231 G HN 0.689 nan 8.290 nan 0.000 0.571 232 A N 0.427 123.225 122.820 -0.037 0.000 1.859 232 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 232 A C 2.408 179.981 177.584 -0.018 0.000 1.198 232 A CA 1.931 53.956 52.037 -0.020 0.000 0.629 232 A CB -0.695 18.301 19.000 -0.006 0.000 0.830 232 A HN 0.365 nan 8.150 nan 0.000 0.446 233 L N -0.171 121.039 121.223 -0.022 0.000 1.997 233 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 233 L C 2.543 179.404 176.870 -0.015 0.000 1.074 233 L CA 1.892 56.721 54.840 -0.017 0.000 0.763 233 L CB -0.927 41.118 42.059 -0.022 0.000 0.890 233 L HN 0.473 nan 8.230 nan 0.000 0.434 234 L N -1.870 119.337 121.223 -0.028 0.000 2.046 234 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 234 L C 2.415 179.277 176.870 -0.013 0.000 1.077 234 L CA 0.719 55.544 54.840 -0.026 0.000 0.747 234 L CB -0.748 41.282 42.059 -0.049 0.000 0.896 234 L HN 0.320 nan 8.230 nan 0.000 0.432 235 L N 0.414 121.625 121.223 -0.020 0.000 1.937 235 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 235 L C 2.491 179.376 176.870 0.026 0.000 1.077 235 L CA 1.778 56.620 54.840 0.003 0.000 0.758 235 L CB -0.720 41.337 42.059 -0.003 0.000 0.888 235 L HN 0.019 nan 8.230 nan 0.000 0.433 236 I N -0.188 120.395 120.570 0.023 0.000 2.178 236 I HA -0.388 3.782 4.170 -0.000 0.000 0.243 236 I C 2.669 178.808 176.117 0.038 0.000 1.019 236 I CA 2.373 63.691 61.300 0.030 0.000 1.294 236 I CB -1.714 36.295 38.000 0.016 0.000 0.996 236 I HN 0.542 nan 8.210 nan 0.000 0.415 237 L N 1.364 122.604 121.223 0.029 0.000 1.997 237 L HA -0.224 4.116 4.340 -0.000 0.000 0.216 237 L C 2.637 179.539 176.870 0.054 0.000 1.074 237 L CA 2.854 57.717 54.840 0.038 0.000 0.763 237 L CB -0.781 41.292 42.059 0.023 0.000 0.890 237 L HN 0.219 nan 8.230 nan 0.000 0.434 238 A N -0.552 122.296 122.820 0.046 0.000 1.877 238 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 238 A C 2.262 179.889 177.584 0.073 0.000 1.186 238 A CA 1.909 53.979 52.037 0.055 0.000 0.620 238 A CB -1.147 17.883 19.000 0.050 0.000 0.822 238 A HN 0.570 nan 8.150 nan 0.000 0.443 239 L N -1.460 119.809 121.223 0.076 0.000 2.131 239 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 239 L C 2.075 179.004 176.870 0.098 0.000 1.092 239 L CA 1.956 56.850 54.840 0.091 0.000 0.759 239 L CB -0.424 41.690 42.059 0.091 0.000 0.903 239 L HN 0.268 nan 8.230 nan 0.000 0.435 240 M N -1.731 117.924 119.600 0.091 0.000 2.435 240 M HA 0.024 4.504 4.480 -0.000 0.000 0.265 240 M C 1.997 178.384 176.300 0.146 0.000 1.104 240 M CA 0.824 56.184 55.300 0.099 0.000 1.140 240 M CB -0.924 31.724 32.600 0.080 0.000 1.372 240 M HN 0.240 nan 8.290 nan 0.000 0.456 241 L N -0.087 121.232 121.223 0.161 0.000 2.083 241 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 241 L C 2.160 179.166 176.870 0.225 0.000 1.083 241 L CA 1.483 56.457 54.840 0.224 0.000 0.752 241 L CB -1.085 41.047 42.059 0.123 0.000 0.899 241 L HN 0.180 nan 8.230 nan 0.000 0.433 242 L N -1.863 119.451 121.223 0.151 0.000 2.034 242 L HA -0.060 4.279 4.340 -0.000 0.000 0.203 242 L C 2.434 179.390 176.870 0.143 0.000 1.074 242 L CA 1.296 56.214 54.840 0.130 0.000 0.748 242 L CB -0.714 41.408 42.059 0.105 0.000 0.905 242 L HN 0.024 nan 8.230 nan 0.000 0.439 243 V N -1.053 118.948 119.914 0.144 0.000 2.759 243 V HA -0.191 3.929 4.120 -0.000 0.000 0.256 243 V C 2.028 178.183 176.094 0.101 0.000 1.080 243 V CA 1.425 63.818 62.300 0.154 0.000 1.101 243 V CB 0.079 31.996 31.823 0.158 0.000 0.698 243 V HN 0.357 nan 8.190 nan 0.000 0.477 244 L N -2.448 118.807 121.223 0.055 0.000 2.500 244 L HA 0.339 4.679 4.340 -0.000 0.000 0.219 244 L C 1.645 178.341 176.870 -0.291 0.000 1.057 244 L CA 1.431 56.200 54.840 -0.119 0.000 0.854 244 L CB -0.182 41.763 42.059 -0.190 0.000 1.078 244 L HN 0.276 nan 8.230 nan 0.000 0.480 245 F N -0.881 119.090 119.950 0.036 0.000 2.559 245 F HA 0.429 4.956 4.527 -0.000 0.000 0.286 245 F C 1.106 176.911 175.800 0.008 0.000 1.108 245 F CA 0.358 58.367 58.000 0.016 0.000 1.436 245 F CB 0.142 39.151 39.000 0.015 0.000 1.130 245 F HN -0.068 nan 8.300 nan 0.000 0.584 246 A N -0.322 122.601 122.820 0.171 0.000 3.409 246 A HA 0.473 4.793 4.320 -0.000 0.000 0.282 246 A C -2.121 175.525 177.584 0.103 0.000 1.064 246 A CA -0.806 51.300 52.037 0.115 0.000 0.889 246 A CB -0.190 18.880 19.000 0.116 0.000 1.251 246 A HN -0.044 nan 8.150 nan 0.000 0.538 247 P HA -0.112 nan 4.420 nan 0.000 0.217 247 P C 0.507 177.946 177.300 0.233 0.000 1.150 247 P CA 1.413 64.580 63.100 0.112 0.000 0.832 247 P CB 0.383 32.014 31.700 -0.116 0.000 0.787 248 D N -2.001 118.516 120.400 0.195 0.000 2.366 248 D HA 0.016 4.656 4.640 -0.000 0.000 0.205 248 D C 1.793 178.193 176.300 0.167 0.000 1.022 248 D CA 0.030 54.175 54.000 0.241 0.000 0.868 248 D CB -0.630 40.331 40.800 0.269 0.000 0.953 248 D HN -0.000 nan 8.370 nan 0.000 0.514 249 L N 0.790 122.085 121.223 0.120 0.000 1.976 249 L HA -0.228 4.112 4.340 -0.000 0.000 0.223 249 L C 2.028 178.936 176.870 0.065 0.000 1.081 249 L CA 1.550 56.439 54.840 0.082 0.000 0.784 249 L CB -0.513 41.582 42.059 0.059 0.000 0.896 249 L HN 0.043 nan 8.230 nan 0.000 0.438 250 L N -0.383 120.868 121.223 0.047 0.000 2.376 250 L HA 0.120 4.460 4.340 -0.000 0.000 0.219 250 L C 1.359 178.264 176.870 0.059 0.000 1.133 250 L CA 1.151 55.985 54.840 -0.010 0.000 0.816 250 L CB -0.953 41.062 42.059 -0.074 0.000 0.933 250 L HN 0.303 nan 8.230 nan 0.000 0.449 251 G N -0.715 108.156 108.800 0.118 0.000 3.343 251 G HA2 0.003 3.963 3.960 -0.000 0.000 0.279 251 G HA3 0.003 3.963 3.960 -0.000 0.000 0.279 251 G C 0.676 175.658 174.900 0.136 0.000 0.919 251 G CA -0.204 44.981 45.100 0.142 0.000 1.812 251 G HN 0.158 nan 8.290 nan 0.000 0.584 252 D N 2.371 122.845 120.400 0.123 0.000 2.355 252 D HA -0.138 4.502 4.640 -0.000 0.000 0.192 252 D C -1.146 175.233 176.300 0.132 0.000 1.014 252 D CA 1.115 55.185 54.000 0.117 0.000 0.862 252 D CB -0.726 40.142 40.800 0.113 0.000 0.986 252 D HN 0.266 nan 8.370 nan 0.000 0.456 253 P HA -0.048 nan 4.420 nan 0.000 0.257 253 P C -0.284 177.114 177.300 0.164 0.000 1.153 253 P CA 0.698 63.892 63.100 0.156 0.000 0.762 253 P CB 0.186 32.017 31.700 0.219 0.000 0.743 254 D N 0.746 121.254 120.400 0.181 0.000 2.398 254 D HA -0.003 4.637 4.640 -0.000 0.000 0.210 254 D C -0.023 176.459 176.300 0.303 0.000 1.094 254 D CA 0.331 54.492 54.000 0.268 0.000 0.839 254 D CB -0.174 40.754 40.800 0.212 0.000 0.963 254 D HN 0.252 nan 8.370 nan 0.000 0.506 255 N N 1.354 120.158 118.700 0.173 0.000 2.543 255 N HA -0.047 4.693 4.740 -0.000 0.000 0.289 255 N C -0.043 175.544 175.510 0.130 0.000 1.223 255 N CA 0.097 53.238 53.050 0.151 0.000 1.080 255 N CB -0.340 38.202 38.487 0.091 0.000 1.450 255 N HN 0.222 nan 8.380 nan 0.000 0.501 256 Y N -0.503 119.907 120.300 0.183 0.000 2.470 256 Y HA 0.006 4.556 4.550 -0.000 0.000 0.302 256 Y C 1.263 177.428 175.900 0.440 0.000 1.194 256 Y CA -0.230 58.042 58.100 0.287 0.000 1.271 256 Y CB -0.022 38.580 38.460 0.236 0.000 1.092 256 Y HN 0.140 nan 8.280 nan 0.000 0.513 257 T N -0.987 113.771 114.554 0.340 0.000 2.743 257 T HA 0.351 4.701 4.350 -0.000 0.000 0.293 257 T C -2.758 171.923 174.700 -0.032 0.000 0.945 257 T CA -2.695 59.467 62.100 0.103 0.000 1.030 257 T CB 1.302 70.185 68.868 0.026 0.000 0.912 257 T HN -0.151 nan 8.240 nan 0.000 0.483 258 P HA 0.197 nan 4.420 nan 0.000 0.263 258 P C -0.276 176.871 177.300 -0.255 0.000 1.175 258 P CA -0.052 62.768 63.100 -0.465 0.000 0.761 258 P CB 0.139 31.423 31.700 -0.693 0.000 0.794 259 A N 4.066 126.712 122.820 -0.290 0.000 2.451 259 A HA 0.159 4.479 4.320 -0.000 0.000 0.266 259 A C 0.183 177.482 177.584 -0.475 0.000 1.119 259 A CA -0.048 51.713 52.037 -0.460 0.000 0.786 259 A CB -0.464 17.999 19.000 -0.895 0.000 1.061 259 A HN 0.469 nan 8.150 nan 0.000 0.503 260 N N 4.613 123.117 118.700 -0.327 0.000 2.511 260 N HA 0.266 5.006 4.740 -0.000 0.000 0.249 260 N C -2.433 172.952 175.510 -0.208 0.000 0.971 260 N CA -1.440 51.462 53.050 -0.246 0.000 0.938 260 N CB 1.665 40.078 38.487 -0.123 0.000 1.131 260 N HN 0.264 nan 8.380 nan 0.000 0.505 261 P HA -0.112 nan 4.420 nan 0.000 0.223 261 P C 0.972 178.417 177.300 0.241 0.000 1.140 261 P CA 1.082 64.059 63.100 -0.206 0.000 0.783 261 P CB 0.333 31.913 31.700 -0.199 0.000 0.759 262 L N -3.308 118.005 121.223 0.150 0.000 2.463 262 L HA 0.171 4.511 4.340 -0.000 0.000 0.219 262 L C 1.171 178.083 176.870 0.070 0.000 1.088 262 L CA -0.027 54.902 54.840 0.148 0.000 0.849 262 L CB -0.815 41.275 42.059 0.052 0.000 1.012 262 L HN -0.109 nan 8.230 nan 0.000 0.468 263 N N 0.813 119.528 118.700 0.025 0.000 2.525 263 N HA 0.201 4.941 4.740 -0.000 0.000 0.271 263 N C -0.844 174.387 175.510 -0.465 0.000 1.194 263 N CA 0.392 53.358 53.050 -0.139 0.000 0.964 263 N CB 0.855 39.284 38.487 -0.096 0.000 1.126 263 N HN -0.059 nan 8.380 nan 0.000 0.452 264 T N 3.284 117.526 114.554 -0.520 0.000 3.071 264 T HA 0.349 4.698 4.350 -0.000 0.000 0.311 264 T C -2.820 171.623 174.700 -0.429 0.000 1.042 264 T CA -0.918 60.707 62.100 -0.793 0.000 1.028 264 T CB 1.896 70.289 68.868 -0.792 0.000 1.068 264 T HN 0.362 nan 8.240 nan 0.000 0.451 265 P HA 0.280 nan 4.420 nan 0.000 0.273 265 P C -1.998 175.221 177.300 -0.135 0.000 1.319 265 P CA -1.490 61.514 63.100 -0.161 0.000 0.885 265 P CB 0.322 31.971 31.700 -0.085 0.000 1.015 266 P HA -0.198 nan 4.420 nan 0.000 0.218 266 P C 0.379 177.686 177.300 0.012 0.000 1.147 266 P CA 1.572 64.645 63.100 -0.044 0.000 0.827 266 P CB -0.244 31.455 31.700 -0.002 0.000 0.778 267 H N -0.269 118.786 119.070 -0.025 0.000 2.820 267 H HA 0.290 4.846 4.556 -0.000 0.000 0.248 267 H C 0.024 175.354 175.328 0.005 0.000 1.714 267 H CA -0.436 55.615 56.048 0.006 0.000 1.334 267 H CB -1.428 28.344 29.762 0.017 0.000 1.693 267 H HN -0.006 nan 8.280 nan 0.000 0.548 268 I N 5.069 125.444 120.570 -0.325 0.000 2.342 268 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 268 I C -0.364 175.560 176.117 -0.322 0.000 1.010 268 I CA -0.353 60.826 61.300 -0.201 0.000 1.308 268 I CB 0.660 38.631 38.000 -0.047 0.000 1.400 268 I HN 0.529 nan 8.210 nan 0.000 0.488 269 K N 6.073 126.290 120.400 -0.305 0.000 2.572 269 K HA 0.583 4.903 4.320 -0.000 0.000 0.263 269 K C -3.188 173.205 176.600 -0.344 0.000 0.932 269 K CA -1.599 54.383 56.287 -0.508 0.000 0.838 269 K CB 1.478 33.752 32.500 -0.377 0.000 1.366 269 K HN 0.084 nan 8.250 nan 0.000 0.425 270 P HA -0.004 nan 4.420 nan 0.000 0.271 270 P C -0.717 176.418 177.300 -0.276 0.000 1.233 270 P CA -0.238 62.718 63.100 -0.239 0.000 0.789 270 P CB 0.403 32.004 31.700 -0.166 0.000 0.951 271 E N 1.476 121.402 120.200 -0.458 0.000 2.397 271 E HA -0.028 4.322 4.350 -0.000 0.000 0.254 271 E C 1.206 177.435 176.600 -0.619 0.000 1.231 271 E CA -0.618 55.465 56.400 -0.529 0.000 0.954 271 E CB 0.044 29.350 29.700 -0.657 0.000 1.024 271 E HN 0.564 nan 8.360 nan 0.000 0.481 272 W N 1.299 122.415 121.300 -0.306 0.000 2.292 272 W HA -0.329 4.331 4.660 -0.000 0.000 0.304 272 W C 1.411 177.845 176.519 -0.141 0.000 1.228 272 W CA 1.436 58.699 57.345 -0.138 0.000 1.241 272 W CB -1.424 28.030 29.460 -0.009 0.000 1.142 272 W HN 0.658 nan 8.180 nan 0.000 0.520 273 Y N -2.232 117.144 120.300 -1.539 0.000 2.616 273 Y HA 0.122 4.672 4.550 -0.000 0.000 0.296 273 Y C 1.533 177.032 175.900 -0.670 0.000 1.154 273 Y CA -0.061 57.196 58.100 -1.405 0.000 1.325 273 Y CB -1.878 35.178 38.460 -2.341 0.000 1.007 273 Y HN -0.179 nan 8.280 nan 0.000 0.542 274 F N -0.721 118.912 119.950 -0.529 0.000 2.724 274 F HA 0.264 4.791 4.527 -0.000 0.000 0.306 274 F C 1.791 177.458 175.800 -0.222 0.000 1.100 274 F CA -1.009 56.804 58.000 -0.312 0.000 1.255 274 F CB -0.360 38.400 39.000 -0.401 0.000 1.072 274 F HN 0.023 nan 8.300 nan 0.000 0.589 275 L N 0.050 121.285 121.223 0.019 0.000 1.978 275 L HA -0.303 4.037 4.340 -0.000 0.000 0.218 275 L C 2.701 179.630 176.870 0.099 0.000 1.075 275 L CA 2.205 57.088 54.840 0.073 0.000 0.767 275 L CB -1.224 40.894 42.059 0.099 0.000 0.890 275 L HN 0.242 nan 8.230 nan 0.000 0.434 276 F N 0.976 120.943 119.950 0.028 0.000 2.067 276 F HA -0.374 4.152 4.527 -0.000 0.000 0.295 276 F C 2.514 178.310 175.800 -0.008 0.000 1.142 276 F CA 1.280 59.270 58.000 -0.018 0.000 1.230 276 F CB -1.692 37.264 39.000 -0.073 0.000 0.941 276 F HN 0.009 nan 8.300 nan 0.000 0.518 277 A N -0.516 121.617 122.820 -1.145 0.000 1.917 277 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 277 A C 2.173 179.606 177.584 -0.252 0.000 1.182 277 A CA 1.894 53.481 52.037 -0.750 0.000 0.633 277 A CB -1.789 16.688 19.000 -0.872 0.000 0.819 277 A HN 0.702 nan 8.150 nan 0.000 0.448 278 Y N 0.161 120.299 120.300 -0.270 0.000 1.993 278 Y HA -0.241 4.309 4.550 -0.000 0.000 0.267 278 Y C 2.918 178.748 175.900 -0.117 0.000 1.155 278 Y CA 1.572 59.581 58.100 -0.153 0.000 1.105 278 Y CB -1.048 37.350 38.460 -0.103 0.000 0.960 278 Y HN 0.353 nan 8.280 nan 0.000 0.486 279 A N 0.300 123.133 122.820 0.021 0.000 1.881 279 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 279 A C 2.106 179.637 177.584 -0.088 0.000 1.215 279 A CA 2.765 54.775 52.037 -0.045 0.000 0.648 279 A CB -1.278 17.721 19.000 -0.001 0.000 0.832 279 A HN 0.505 nan 8.150 nan 0.000 0.455 280 I N -0.163 120.358 120.570 -0.082 0.000 2.248 280 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 280 I C 2.409 178.490 176.117 -0.060 0.000 1.107 280 I CA 1.616 62.886 61.300 -0.049 0.000 1.373 280 I CB -1.868 36.109 38.000 -0.038 0.000 1.055 280 I HN 0.488 nan 8.210 nan 0.000 0.418 281 L N 1.960 123.108 121.223 -0.125 0.000 1.976 281 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 281 L C 2.775 179.544 176.870 -0.169 0.000 1.071 281 L CA 1.738 56.489 54.840 -0.148 0.000 0.746 281 L CB -0.738 41.199 42.059 -0.204 0.000 0.890 281 L HN 0.169 nan 8.230 nan 0.000 0.432 282 R N 0.433 120.788 120.500 -0.241 0.000 2.113 282 R HA -0.197 4.143 4.340 -0.000 0.000 0.244 282 R C 2.329 178.560 176.300 -0.115 0.000 1.142 282 R CA 1.837 57.817 56.100 -0.200 0.000 0.953 282 R CB -1.670 28.501 30.300 -0.214 0.000 0.860 282 R HN 0.712 nan 8.270 nan 0.000 0.438 283 S N 1.137 116.785 115.700 -0.086 0.000 2.461 283 S HA -0.117 4.353 4.470 -0.000 0.000 0.246 283 S C 0.957 175.526 174.600 -0.052 0.000 1.007 283 S CA 0.788 58.956 58.200 -0.054 0.000 0.976 283 S CB -0.472 62.715 63.200 -0.021 0.000 0.763 283 S HN 0.195 nan 8.310 nan 0.000 0.508 284 I N 2.644 123.177 120.570 -0.061 0.000 2.321 284 I HA 0.341 4.511 4.170 -0.000 0.000 0.291 284 I C -1.357 174.727 176.117 -0.056 0.000 0.998 284 I CA -2.896 58.370 61.300 -0.057 0.000 1.227 284 I CB 0.357 38.322 38.000 -0.058 0.000 1.368 284 I HN -0.011 nan 8.210 nan 0.000 0.466 285 P HA -0.194 nan 4.420 nan 0.000 0.213 285 P C 0.563 177.840 177.300 -0.039 0.000 1.176 285 P CA 1.247 64.323 63.100 -0.040 0.000 0.919 285 P CB 0.067 31.748 31.700 -0.033 0.000 0.791 286 N N -0.042 118.635 118.700 -0.038 0.000 2.492 286 N HA -0.052 4.688 4.740 -0.000 0.000 0.260 286 N C 1.155 176.642 175.510 -0.037 0.000 1.215 286 N CA 0.213 53.243 53.050 -0.034 0.000 0.923 286 N CB 0.921 39.389 38.487 -0.033 0.000 1.092 286 N HN -0.049 nan 8.380 nan 0.000 0.448 287 K N 2.691 123.072 120.400 -0.031 0.000 1.985 287 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 287 K C 1.827 178.407 176.600 -0.033 0.000 1.047 287 K CA 1.078 57.346 56.287 -0.032 0.000 0.932 287 K CB -0.291 32.197 32.500 -0.021 0.000 0.716 287 K HN 0.484 nan 8.250 nan 0.000 0.439 288 L N 1.013 122.220 121.223 -0.026 0.000 2.083 288 L HA -0.029 4.311 4.340 -0.000 0.000 0.209 288 L C 2.133 178.987 176.870 -0.027 0.000 1.083 288 L CA 2.340 57.167 54.840 -0.023 0.000 0.752 288 L CB -1.123 40.927 42.059 -0.015 0.000 0.899 288 L HN 0.371 nan 8.230 nan 0.000 0.433 289 G N -1.184 107.595 108.800 -0.035 0.000 2.450 289 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 289 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 289 G C 1.471 176.344 174.900 -0.046 0.000 1.130 289 G CA 0.616 45.688 45.100 -0.047 0.000 0.760 289 G HN 0.601 nan 8.290 nan 0.000 0.557 290 G N -0.144 108.629 108.800 -0.045 0.000 2.408 290 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.215 290 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.215 290 G C 1.662 176.540 174.900 -0.037 0.000 1.156 290 G CA 0.869 45.940 45.100 -0.049 0.000 0.793 290 G HN 0.294 nan 8.290 nan 0.000 0.535 291 V N 0.588 120.483 119.914 -0.032 0.000 2.548 291 V HA -0.017 4.103 4.120 -0.000 0.000 0.249 291 V C 2.870 178.968 176.094 0.007 0.000 1.055 291 V CA 1.179 63.464 62.300 -0.024 0.000 1.065 291 V CB -0.129 31.677 31.823 -0.028 0.000 0.681 291 V HN 0.335 nan 8.190 nan 0.000 0.462 292 L N -0.095 121.135 121.223 0.012 0.000 2.027 292 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 292 L C 2.658 179.592 176.870 0.108 0.000 1.074 292 L CA 1.722 56.591 54.840 0.047 0.000 0.745 292 L CB -0.760 41.308 42.059 0.015 0.000 0.898 292 L HN 0.319 nan 8.230 nan 0.000 0.433 293 A N -0.411 122.448 122.820 0.065 0.000 2.015 293 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 293 A C 2.219 179.930 177.584 0.212 0.000 1.163 293 A CA 1.373 53.492 52.037 0.136 0.000 0.646 293 A CB -0.580 18.440 19.000 0.035 0.000 0.806 293 A HN 0.363 nan 8.150 nan 0.000 0.448 294 L N -0.577 120.699 121.223 0.087 0.000 2.072 294 L HA 0.011 4.351 4.340 -0.000 0.000 0.205 294 L C 2.678 179.595 176.870 0.078 0.000 1.079 294 L CA 1.897 56.759 54.840 0.037 0.000 0.752 294 L CB -0.498 41.534 42.059 -0.044 0.000 0.906 294 L HN 0.304 nan 8.230 nan 0.000 0.436 295 A N -0.655 122.222 122.820 0.095 0.000 1.883 295 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 295 A C 2.242 179.940 177.584 0.191 0.000 1.186 295 A CA 2.004 54.101 52.037 0.100 0.000 0.624 295 A CB -1.299 17.752 19.000 0.084 0.000 0.822 295 A HN 0.525 nan 8.150 nan 0.000 0.444 296 F N 0.823 120.866 119.950 0.157 0.000 2.250 296 F HA -0.150 4.377 4.527 -0.000 0.000 0.301 296 F C 2.746 178.747 175.800 0.335 0.000 1.077 296 F CA 1.303 59.461 58.000 0.263 0.000 1.348 296 F CB -0.228 38.958 39.000 0.311 0.000 1.040 296 F HN 0.281 nan 8.300 nan 0.000 0.509 297 S N 0.591 116.575 115.700 0.474 0.000 2.377 297 S HA -0.274 4.196 4.470 -0.000 0.000 0.224 297 S C 2.047 176.851 174.600 0.339 0.000 1.042 297 S CA 2.351 60.742 58.200 0.318 0.000 1.086 297 S CB -0.575 62.725 63.200 0.167 0.000 0.995 297 S HN 0.368 nan 8.310 nan 0.000 0.428 298 I N 0.952 121.687 120.570 0.275 0.000 2.277 298 I HA -0.011 4.159 4.170 -0.000 0.000 0.243 298 I C 2.222 178.387 176.117 0.080 0.000 1.094 298 I CA 0.722 62.163 61.300 0.234 0.000 1.393 298 I CB -0.222 37.898 38.000 0.200 0.000 1.078 298 I HN 0.309 nan 8.210 nan 0.000 0.417 299 L N 0.516 121.744 121.223 0.008 0.000 2.362 299 L HA -0.122 4.218 4.340 -0.000 0.000 0.219 299 L C 2.372 179.092 176.870 -0.249 0.000 1.134 299 L CA 1.315 56.092 54.840 -0.105 0.000 0.807 299 L CB -0.491 41.506 42.059 -0.103 0.000 0.927 299 L HN 0.363 nan 8.230 nan 0.000 0.447 300 I N -0.260 120.112 120.570 -0.329 0.000 2.567 300 I HA -0.304 3.866 4.170 -0.000 0.000 0.257 300 I C 2.296 178.350 176.117 -0.104 0.000 1.184 300 I CA 0.647 61.707 61.300 -0.400 0.000 1.451 300 I CB 0.200 38.121 38.000 -0.133 0.000 1.089 300 I HN 0.238 nan 8.210 nan 0.000 0.441 301 L N 1.071 122.294 121.223 -0.000 0.000 1.997 301 L HA -0.281 4.059 4.340 -0.000 0.000 0.216 301 L C 2.744 179.804 176.870 0.317 0.000 1.074 301 L CA 1.801 56.732 54.840 0.151 0.000 0.763 301 L CB -0.947 41.164 42.059 0.087 0.000 0.890 301 L HN 0.330 nan 8.230 nan 0.000 0.434 302 A N -0.417 122.518 122.820 0.193 0.000 2.178 302 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 302 A C 2.189 179.871 177.584 0.164 0.000 1.157 302 A CA 1.046 53.239 52.037 0.258 0.000 0.689 302 A CB -0.567 18.486 19.000 0.088 0.000 0.787 302 A HN 0.419 nan 8.150 nan 0.000 0.465 303 L N -1.089 120.171 121.223 0.061 0.000 2.056 303 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 303 L C 2.258 179.125 176.870 -0.006 0.000 1.078 303 L CA 0.971 55.829 54.840 0.030 0.000 0.749 303 L CB -0.670 41.409 42.059 0.033 0.000 0.901 303 L HN 0.271 nan 8.230 nan 0.000 0.433 304 I N -0.060 120.460 120.570 -0.083 0.000 2.181 304 I HA -0.278 3.892 4.170 -0.000 0.000 0.247 304 I C -0.402 175.563 176.117 -0.254 0.000 1.081 304 I CA 1.905 63.040 61.300 -0.275 0.000 1.340 304 I CB -1.514 36.142 38.000 -0.573 0.000 1.036 304 I HN 0.190 nan 8.210 nan 0.000 0.417 305 P HA -0.218 nan 4.420 nan 0.000 0.217 305 P C 1.868 179.236 177.300 0.114 0.000 1.162 305 P CA 1.764 64.955 63.100 0.153 0.000 0.901 305 P CB -0.150 31.597 31.700 0.079 0.000 0.793 306 L N -2.059 119.196 121.223 0.053 0.000 2.109 306 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 306 L C 2.535 179.434 176.870 0.048 0.000 1.086 306 L CA 1.109 55.976 54.840 0.045 0.000 0.760 306 L CB -1.142 40.940 42.059 0.038 0.000 0.910 306 L HN -0.045 nan 8.230 nan 0.000 0.437 307 L N -0.767 120.475 121.223 0.032 0.000 2.083 307 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 307 L C 1.213 178.108 176.870 0.042 0.000 1.083 307 L CA 0.452 55.301 54.840 0.015 0.000 0.752 307 L CB -1.002 41.040 42.059 -0.029 0.000 0.899 307 L HN 0.270 nan 8.230 nan 0.000 0.433 308 H N 0.114 119.184 119.070 -0.000 0.000 3.223 308 H HA -0.170 4.386 4.556 -0.000 0.000 0.287 308 H C 1.201 176.512 175.328 -0.029 0.000 0.910 308 H CA 0.979 57.040 56.048 0.020 0.000 1.406 308 H CB 0.639 30.456 29.762 0.091 0.000 1.377 308 H HN 0.005 nan 8.280 nan 0.000 0.556 309 T N 1.587 116.092 114.554 -0.083 0.000 2.978 309 T HA 0.067 4.417 4.350 -0.000 0.000 0.248 309 T C 0.913 175.596 174.700 -0.030 0.000 1.018 309 T CA 0.303 62.385 62.100 -0.029 0.000 1.026 309 T CB -0.026 68.798 68.868 -0.073 0.000 1.032 309 T HN 0.556 nan 8.240 nan 0.000 0.485 310 S N 0.320 115.941 115.700 -0.132 0.000 2.624 310 S HA 0.306 4.776 4.470 -0.000 0.000 0.263 310 S C 0.957 175.535 174.600 -0.037 0.000 1.287 310 S CA -0.419 57.718 58.200 -0.106 0.000 0.990 310 S CB 0.863 63.964 63.200 -0.165 0.000 0.950 310 S HN 0.444 nan 8.310 nan 0.000 0.561 311 K N 0.232 120.461 120.400 -0.284 0.000 2.361 311 K HA 0.097 4.417 4.320 -0.000 0.000 0.194 311 K C 0.010 176.373 176.600 -0.394 0.000 1.032 311 K CA 0.266 56.263 56.287 -0.483 0.000 1.048 311 K CB 0.108 31.971 32.500 -1.062 0.000 0.842 311 K HN 0.656 nan 8.250 nan 0.000 0.526 312 Q N 1.884 121.551 119.800 -0.222 0.000 2.509 312 Q HA 0.200 4.540 4.340 -0.000 0.000 0.230 312 Q C 0.496 176.500 176.000 0.007 0.000 1.089 312 Q CA -0.328 55.431 55.803 -0.074 0.000 0.901 312 Q CB 1.121 29.892 28.738 0.054 0.000 1.208 312 Q HN 0.154 nan 8.270 nan 0.000 0.529 313 R N 0.965 121.433 120.500 -0.053 0.000 2.294 313 R HA -0.133 4.207 4.340 -0.000 0.000 0.250 313 R C 0.014 176.294 176.300 -0.033 0.000 1.181 313 R CA 1.017 57.077 56.100 -0.067 0.000 1.016 313 R CB 0.157 30.282 30.300 -0.293 0.000 0.869 313 R HN 0.290 nan 8.270 nan 0.000 0.476 314 S N 0.116 115.790 115.700 -0.043 0.000 2.475 314 S HA 0.196 4.666 4.470 -0.000 0.000 0.281 314 S C 0.550 175.001 174.600 -0.248 0.000 1.198 314 S CA -0.659 57.470 58.200 -0.118 0.000 1.063 314 S CB 1.311 64.448 63.200 -0.105 0.000 0.972 314 S HN 0.394 nan 8.310 nan 0.000 0.486 315 M N 5.290 124.582 119.600 -0.515 0.000 2.349 315 M HA -0.012 4.468 4.480 -0.000 0.000 0.266 315 M C 2.005 177.959 176.300 -0.576 0.000 1.076 315 M CA 1.067 55.966 55.300 -0.669 0.000 1.126 315 M CB -0.200 31.730 32.600 -1.117 0.000 1.392 315 M HN 0.919 nan 8.290 nan 0.000 0.440 316 M N 0.111 119.343 119.600 -0.614 0.000 2.164 316 M HA -0.288 4.192 4.480 -0.000 0.000 0.251 316 M C 0.293 176.392 176.300 -0.336 0.000 1.087 316 M CA 2.074 57.102 55.300 -0.454 0.000 1.071 316 M CB -0.270 31.948 32.600 -0.637 0.000 1.347 316 M HN 0.264 nan 8.290 nan 0.000 0.399 317 F N 0.994 120.937 119.950 -0.012 0.000 2.660 317 F HA 0.273 4.800 4.527 -0.000 0.000 0.302 317 F C 0.178 175.989 175.800 0.020 0.000 1.103 317 F CA -0.188 57.831 58.000 0.031 0.000 1.340 317 F CB -0.134 38.903 39.000 0.061 0.000 1.048 317 F HN 0.165 nan 8.300 nan 0.000 0.551 318 R N -0.419 120.134 120.500 0.089 0.000 2.422 318 R HA 0.387 4.727 4.340 -0.000 0.000 0.307 318 R C -2.628 173.689 176.300 0.029 0.000 1.004 318 R CA -1.743 54.390 56.100 0.055 0.000 0.882 318 R CB 0.959 31.260 30.300 0.002 0.000 1.164 318 R HN -0.132 nan 8.270 nan 0.000 0.489 319 P HA -0.211 nan 4.420 nan 0.000 0.205 319 P C 1.239 178.583 177.300 0.073 0.000 1.181 319 P CA 1.059 64.212 63.100 0.088 0.000 0.933 319 P CB 0.145 31.899 31.700 0.090 0.000 0.775 320 L N -0.603 120.656 121.223 0.059 0.000 2.054 320 L HA -0.282 4.058 4.340 -0.000 0.000 0.220 320 L C 2.447 179.338 176.870 0.035 0.000 1.081 320 L CA 2.423 57.293 54.840 0.050 0.000 0.780 320 L CB -1.557 40.524 42.059 0.036 0.000 0.893 320 L HN 0.030 nan 8.230 nan 0.000 0.438 321 S N -1.307 114.389 115.700 -0.007 0.000 2.402 321 S HA -0.235 4.235 4.470 -0.000 0.000 0.229 321 S C 1.898 176.496 174.600 -0.004 0.000 1.021 321 S CA 1.042 59.223 58.200 -0.032 0.000 0.974 321 S CB -0.318 62.822 63.200 -0.100 0.000 0.800 321 S HN 0.435 nan 8.310 nan 0.000 0.484 322 Q N 0.072 119.875 119.800 0.005 0.000 2.181 322 Q HA -0.168 4.172 4.340 -0.000 0.000 0.205 322 Q C 1.988 178.120 176.000 0.220 0.000 0.980 322 Q CA 1.353 57.203 55.803 0.077 0.000 0.862 322 Q CB -0.281 28.556 28.738 0.165 0.000 0.905 322 Q HN 0.579 nan 8.270 nan 0.000 0.429 323 C N -0.260 119.170 119.300 0.217 0.000 2.475 323 C HA -0.040 4.420 4.460 -0.000 0.000 0.279 323 C C 2.368 177.479 174.990 0.202 0.000 1.322 323 C CA 0.374 59.547 59.018 0.260 0.000 1.734 323 C CB -0.716 27.127 27.740 0.171 0.000 2.005 323 C HN 0.513 nan 8.230 nan 0.000 0.495 324 L N -1.194 120.099 121.223 0.117 0.000 2.418 324 L HA 0.084 4.424 4.340 -0.000 0.000 0.218 324 L C 2.250 179.143 176.870 0.039 0.000 1.125 324 L CA 0.771 55.653 54.840 0.070 0.000 0.835 324 L CB -0.896 41.180 42.059 0.028 0.000 0.953 324 L HN 0.218 nan 8.230 nan 0.000 0.454 325 F N 0.904 120.780 119.950 -0.123 0.000 2.084 325 F HA -0.141 4.386 4.527 -0.000 0.000 0.296 325 F C 2.118 177.790 175.800 -0.214 0.000 1.111 325 F CA 1.426 59.279 58.000 -0.245 0.000 1.224 325 F CB -0.348 38.404 39.000 -0.413 0.000 0.991 325 F HN -0.058 nan 8.300 nan 0.000 0.471 326 W N 0.207 121.615 121.300 0.179 0.000 2.350 326 W HA -0.183 4.477 4.660 -0.000 0.000 0.289 326 W C 2.548 179.029 176.519 -0.064 0.000 1.215 326 W CA 1.098 58.466 57.345 0.038 0.000 1.236 326 W CB -0.632 28.879 29.460 0.085 0.000 1.130 326 W HN 0.126 nan 8.180 nan 0.000 0.541 327 A N -0.146 122.783 122.820 0.181 0.000 1.872 327 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 327 A C 1.823 179.418 177.584 0.018 0.000 1.187 327 A CA 1.382 53.480 52.037 0.102 0.000 0.614 327 A CB -1.035 18.018 19.000 0.088 0.000 0.826 327 A HN 0.239 nan 8.150 nan 0.000 0.442 328 L N 0.205 121.379 121.223 -0.082 0.000 1.956 328 L HA -0.185 4.155 4.340 -0.000 0.000 0.216 328 L C 2.390 179.176 176.870 -0.140 0.000 1.073 328 L CA 2.334 57.087 54.840 -0.145 0.000 0.762 328 L CB -0.733 41.124 42.059 -0.336 0.000 0.889 328 L HN 0.171 nan 8.230 nan 0.000 0.433 329 V N 0.225 119.977 119.914 -0.269 0.000 2.250 329 V HA -0.425 3.695 4.120 -0.000 0.000 0.253 329 V C 2.735 178.825 176.094 -0.007 0.000 1.065 329 V CA 2.213 64.424 62.300 -0.149 0.000 1.039 329 V CB -1.436 30.351 31.823 -0.060 0.000 0.647 329 V HN 0.693 nan 8.190 nan 0.000 0.446 330 A N -0.637 122.212 122.820 0.048 0.000 2.014 330 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 330 A C 1.991 179.615 177.584 0.067 0.000 1.163 330 A CA 1.709 53.783 52.037 0.061 0.000 0.652 330 A CB -0.548 18.494 19.000 0.068 0.000 0.808 330 A HN 0.634 nan 8.150 nan 0.000 0.449 331 D N -0.031 120.408 120.400 0.065 0.000 2.144 331 D HA -0.091 4.548 4.640 -0.000 0.000 0.200 331 D C 1.727 178.090 176.300 0.105 0.000 0.978 331 D CA 1.046 55.104 54.000 0.098 0.000 0.833 331 D CB -0.189 40.676 40.800 0.108 0.000 0.961 331 D HN 0.406 nan 8.370 nan 0.000 0.470 332 L N -0.186 121.079 121.223 0.069 0.000 2.093 332 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 332 L C 2.386 179.292 176.870 0.059 0.000 1.085 332 L CA 0.510 55.376 54.840 0.044 0.000 0.755 332 L CB -0.461 41.570 42.059 -0.047 0.000 0.904 332 L HN 0.162 nan 8.230 nan 0.000 0.435 333 L N -0.729 120.530 121.223 0.058 0.000 2.083 333 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 333 L C 2.444 179.404 176.870 0.149 0.000 1.083 333 L CA 1.981 56.870 54.840 0.082 0.000 0.752 333 L CB -0.678 41.413 42.059 0.054 0.000 0.899 333 L HN 0.150 nan 8.230 nan 0.000 0.433 334 T N -0.250 114.405 114.554 0.168 0.000 2.708 334 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 334 T C 1.946 176.826 174.700 0.300 0.000 1.037 334 T CA 1.821 64.093 62.100 0.286 0.000 1.146 334 T CB -0.328 68.682 68.868 0.237 0.000 0.865 334 T HN 0.274 nan 8.240 nan 0.000 0.435 335 L N 0.681 122.013 121.223 0.183 0.000 1.989 335 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 335 L C 2.923 179.879 176.870 0.144 0.000 1.071 335 L CA 1.501 56.418 54.840 0.128 0.000 0.749 335 L CB -1.138 40.982 42.059 0.101 0.000 0.890 335 L HN 0.289 nan 8.230 nan 0.000 0.431 336 T N -1.195 113.465 114.554 0.177 0.000 2.714 336 T HA -0.293 4.057 4.350 -0.000 0.000 0.268 336 T C 1.191 176.017 174.700 0.210 0.000 1.036 336 T CA 1.929 64.141 62.100 0.187 0.000 1.148 336 T CB -0.433 68.545 68.868 0.183 0.000 0.856 336 T HN 0.546 nan 8.240 nan 0.000 0.462 337 W N 1.808 123.119 121.300 0.017 0.000 2.381 337 W HA -0.071 4.589 4.660 -0.000 0.000 0.321 337 W C 1.651 178.121 176.519 -0.082 0.000 1.196 337 W CA 0.239 57.564 57.345 -0.033 0.000 1.304 337 W CB -1.136 28.298 29.460 -0.043 0.000 1.166 337 W HN 0.117 nan 8.180 nan 0.000 0.473 338 I N 2.211 122.559 120.570 -0.369 0.000 2.121 338 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 338 I C 2.822 178.799 176.117 -0.234 0.000 1.047 338 I CA 2.320 63.296 61.300 -0.540 0.000 1.308 338 I CB -1.641 36.159 38.000 -0.333 0.000 1.015 338 I HN 0.274 nan 8.210 nan 0.000 0.410 339 G N -0.317 108.470 108.800 -0.022 0.000 2.661 339 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.224 339 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.224 339 G C 1.543 176.523 174.900 0.133 0.000 1.114 339 G CA 1.202 46.365 45.100 0.104 0.000 0.751 339 G HN 0.610 nan 8.290 nan 0.000 0.609 340 G N -0.961 107.885 108.800 0.077 0.000 3.523 340 G HA2 0.412 4.372 3.960 -0.000 0.000 0.270 340 G HA3 0.412 4.372 3.960 -0.000 0.000 0.270 340 G C 0.254 175.101 174.900 -0.089 0.000 1.134 340 G CA -0.229 44.954 45.100 0.138 0.000 0.825 340 G HN 0.292 nan 8.290 nan 0.000 0.534 341 Q N 0.995 120.721 119.800 -0.124 0.000 2.293 341 Q HA 0.325 4.665 4.340 -0.000 0.000 0.261 341 Q C -2.555 173.502 176.000 0.096 0.000 0.960 341 Q CA -2.440 53.187 55.803 -0.293 0.000 0.882 341 Q CB 2.058 30.230 28.738 -0.943 0.000 1.275 341 Q HN 0.012 nan 8.270 nan 0.000 0.445 342 P HA -0.109 nan 4.420 nan 0.000 0.263 342 P C -0.297 177.155 177.300 0.254 0.000 1.162 342 P CA 0.256 63.498 63.100 0.237 0.000 0.758 342 P CB 0.278 32.091 31.700 0.189 0.000 0.773 343 V N 3.798 123.817 119.914 0.175 0.000 2.153 343 V HA 0.137 4.257 4.120 -0.000 0.000 0.250 343 V C 0.745 176.882 176.094 0.073 0.000 1.334 343 V CA 0.520 62.883 62.300 0.106 0.000 1.249 343 V CB -1.469 30.388 31.823 0.057 0.000 1.371 343 V HN 0.517 nan 8.190 nan 0.000 0.498 344 E N 0.082 120.326 120.200 0.074 0.000 2.431 344 E HA 0.363 4.713 4.350 -0.000 0.000 0.268 344 E C 0.546 177.147 176.600 0.001 0.000 0.953 344 E CA -0.931 55.486 56.400 0.029 0.000 0.810 344 E CB 1.628 31.329 29.700 0.003 0.000 1.369 344 E HN 0.502 nan 8.360 nan 0.000 0.440 345 H N 1.569 120.594 119.070 -0.074 0.000 2.261 345 H HA -0.153 4.403 4.556 -0.000 0.000 0.290 345 H C -1.013 174.253 175.328 -0.103 0.000 1.081 345 H CA 3.400 59.405 56.048 -0.072 0.000 1.196 345 H CB -0.811 28.911 29.762 -0.067 0.000 1.350 345 H HN 0.316 nan 8.280 nan 0.000 0.498 346 P HA -0.261 nan 4.420 nan 0.000 0.219 346 P C 1.019 178.218 177.300 -0.168 0.000 1.161 346 P CA 2.107 65.110 63.100 -0.161 0.000 0.909 346 P CB -0.314 31.099 31.700 -0.479 0.000 0.793 347 Y N -0.999 119.235 120.300 -0.109 0.000 2.184 347 Y HA -0.035 4.515 4.550 -0.000 0.000 0.290 347 Y C 2.748 178.539 175.900 -0.182 0.000 1.129 347 Y CA -0.274 57.696 58.100 -0.218 0.000 1.144 347 Y CB -1.683 36.628 38.460 -0.248 0.000 0.995 347 Y HN -0.138 nan 8.280 nan 0.000 0.513 348 I N -0.244 120.314 120.570 -0.020 0.000 2.053 348 I HA -0.440 3.730 4.170 -0.000 0.000 0.236 348 I C 2.249 178.302 176.117 -0.108 0.000 1.038 348 I CA 2.314 63.567 61.300 -0.080 0.000 1.304 348 I CB -0.931 36.996 38.000 -0.122 0.000 1.023 348 I HN 0.176 nan 8.210 nan 0.000 0.395 349 T N 1.084 115.519 114.554 -0.199 0.000 2.721 349 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 349 T C 1.779 176.446 174.700 -0.055 0.000 1.038 349 T CA 1.559 63.559 62.100 -0.167 0.000 1.145 349 T CB -0.324 68.381 68.868 -0.273 0.000 0.858 349 T HN 0.241 nan 8.240 nan 0.000 0.459 350 I N 0.620 121.177 120.570 -0.022 0.000 2.162 350 I HA -0.026 4.144 4.170 -0.000 0.000 0.238 350 I C 2.958 179.090 176.117 0.025 0.000 1.076 350 I CA 1.209 62.531 61.300 0.037 0.000 1.353 350 I CB -0.861 37.185 38.000 0.078 0.000 1.063 350 I HN 0.288 nan 8.210 nan 0.000 0.408 351 G N 0.426 109.217 108.800 -0.015 0.000 2.513 351 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 351 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 351 G C 1.505 176.412 174.900 0.012 0.000 1.160 351 G CA 0.975 46.067 45.100 -0.013 0.000 0.767 351 G HN 0.479 nan 8.290 nan 0.000 0.571 352 Q N -0.026 119.772 119.800 -0.004 0.000 2.096 352 Q HA -0.005 4.335 4.340 -0.000 0.000 0.204 352 Q C 2.634 178.657 176.000 0.039 0.000 0.982 352 Q CA 1.157 56.964 55.803 0.007 0.000 0.850 352 Q CB -0.352 28.377 28.738 -0.015 0.000 0.901 352 Q HN 0.484 nan 8.270 nan 0.000 0.422 353 L N 0.087 121.335 121.223 0.042 0.000 2.217 353 L HA -0.018 4.322 4.340 -0.000 0.000 0.211 353 L C 2.483 179.409 176.870 0.092 0.000 1.107 353 L CA 0.748 55.626 54.840 0.064 0.000 0.783 353 L CB -0.817 41.278 42.059 0.059 0.000 0.919 353 L HN 0.188 nan 8.230 nan 0.000 0.442 354 A N -0.037 122.840 122.820 0.095 0.000 1.898 354 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 354 A C 2.579 180.251 177.584 0.147 0.000 1.181 354 A CA 1.924 54.032 52.037 0.119 0.000 0.620 354 A CB -0.514 18.556 19.000 0.117 0.000 0.819 354 A HN 0.318 nan 8.150 nan 0.000 0.442 355 S N -0.494 115.285 115.700 0.131 0.000 2.382 355 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 355 S C 1.900 176.695 174.600 0.325 0.000 1.027 355 S CA 1.431 59.749 58.200 0.197 0.000 0.991 355 S CB -0.378 62.909 63.200 0.146 0.000 0.823 355 S HN 0.368 nan 8.310 nan 0.000 0.469 356 V N 1.830 121.875 119.914 0.220 0.000 2.407 356 V HA -0.120 4.000 4.120 -0.000 0.000 0.248 356 V C 2.235 178.464 176.094 0.225 0.000 1.055 356 V CA 1.301 63.729 62.300 0.214 0.000 1.049 356 V CB -0.702 31.188 31.823 0.112 0.000 0.662 356 V HN 0.381 nan 8.190 nan 0.000 0.455 357 L N -0.176 121.157 121.223 0.184 0.000 2.083 357 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 357 L C 2.299 179.270 176.870 0.168 0.000 1.083 357 L CA 2.101 57.030 54.840 0.149 0.000 0.752 357 L CB -1.040 41.091 42.059 0.121 0.000 0.899 357 L HN 0.495 nan 8.230 nan 0.000 0.433 358 Y N -0.855 119.482 120.300 0.061 0.000 2.163 358 Y HA -0.258 4.291 4.550 -0.000 0.000 0.288 358 Y C 2.142 178.014 175.900 -0.047 0.000 1.136 358 Y CA 1.914 59.992 58.100 -0.037 0.000 1.147 358 Y CB -0.558 37.837 38.460 -0.108 0.000 0.987 358 Y HN 0.170 nan 8.280 nan 0.000 0.509 359 F N -0.799 119.290 119.950 0.232 0.000 2.293 359 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 359 F C 2.029 177.835 175.800 0.011 0.000 1.086 359 F CA 0.771 58.835 58.000 0.107 0.000 1.375 359 F CB -0.543 38.553 39.000 0.160 0.000 1.045 359 F HN 0.152 nan 8.300 nan 0.000 0.516 360 L N -0.163 121.173 121.223 0.187 0.000 1.988 360 L HA -0.162 4.177 4.340 -0.000 0.000 0.207 360 L C 2.242 179.124 176.870 0.021 0.000 1.071 360 L CA 1.623 56.518 54.840 0.092 0.000 0.744 360 L CB -0.970 41.136 42.059 0.079 0.000 0.893 360 L HN 0.055 nan 8.230 nan 0.000 0.433 361 L N -1.051 120.162 121.223 -0.018 0.000 2.051 361 L HA -0.323 4.017 4.340 -0.000 0.000 0.214 361 L C 2.417 179.213 176.870 -0.123 0.000 1.076 361 L CA 1.558 56.352 54.840 -0.077 0.000 0.758 361 L CB -0.604 41.385 42.059 -0.117 0.000 0.890 361 L HN 0.299 nan 8.230 nan 0.000 0.433 362 I N -1.493 118.967 120.570 -0.184 0.000 2.400 362 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 362 I C 2.179 178.264 176.117 -0.053 0.000 1.109 362 I CA 0.700 61.889 61.300 -0.184 0.000 1.425 362 I CB -0.052 37.743 38.000 -0.341 0.000 1.094 362 I HN 0.224 nan 8.210 nan 0.000 0.425 363 L N -0.246 120.995 121.223 0.031 0.000 2.202 363 L HA 0.037 4.377 4.340 -0.000 0.000 0.205 363 L C 1.954 178.847 176.870 0.038 0.000 1.083 363 L CA 1.373 56.260 54.840 0.078 0.000 0.790 363 L CB -0.277 41.873 42.059 0.152 0.000 0.942 363 L HN 0.020 nan 8.230 nan 0.000 0.452 364 V N -2.076 117.852 119.914 0.025 0.000 3.161 364 V HA 0.050 4.170 4.120 -0.000 0.000 0.221 364 V C 2.055 178.150 176.094 0.002 0.000 1.296 364 V CA 0.097 62.407 62.300 0.016 0.000 1.306 364 V CB 0.415 32.254 31.823 0.026 0.000 1.171 364 V HN 0.056 nan 8.190 nan 0.000 0.513 365 L N -0.343 120.881 121.223 0.001 0.000 1.924 365 L HA -0.250 4.090 4.340 -0.000 0.000 0.222 365 L C 2.601 179.459 176.870 -0.020 0.000 1.081 365 L CA 2.227 57.065 54.840 -0.004 0.000 0.780 365 L CB -0.841 41.218 42.059 0.001 0.000 0.891 365 L HN 0.297 nan 8.230 nan 0.000 0.434 366 M N -0.355 119.222 119.600 -0.038 0.000 2.308 366 M HA -0.234 4.246 4.480 -0.000 0.000 0.257 366 M C 0.044 176.302 176.300 -0.069 0.000 1.070 366 M CA 2.528 57.792 55.300 -0.060 0.000 1.080 366 M CB -1.791 30.760 32.600 -0.082 0.000 1.274 366 M HN 0.133 nan 8.290 nan 0.000 0.434 367 P HA -0.174 nan 4.420 nan 0.000 0.218 367 P C 1.303 178.577 177.300 -0.044 0.000 1.154 367 P CA 1.773 64.837 63.100 -0.060 0.000 0.872 367 P CB -0.269 31.411 31.700 -0.033 0.000 0.790 368 T N -0.809 113.729 114.554 -0.027 0.000 2.668 368 T HA -0.088 4.262 4.350 -0.000 0.000 0.258 368 T C 1.887 176.578 174.700 -0.015 0.000 1.051 368 T CA 1.612 63.704 62.100 -0.014 0.000 1.155 368 T CB -1.175 67.691 68.868 -0.003 0.000 0.864 368 T HN 0.031 nan 8.240 nan 0.000 0.413 369 A N 1.553 124.364 122.820 -0.016 0.000 1.944 369 A HA -0.200 4.120 4.320 -0.000 0.000 0.222 369 A C 2.507 180.074 177.584 -0.027 0.000 1.237 369 A CA 2.569 54.597 52.037 -0.014 0.000 0.668 369 A CB -1.678 17.311 19.000 -0.020 0.000 0.830 369 A HN 0.564 nan 8.150 nan 0.000 0.471 370 G N -1.709 107.056 108.800 -0.060 0.000 2.545 370 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 370 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 370 G C 1.594 176.471 174.900 -0.038 0.000 1.218 370 G CA 1.900 46.950 45.100 -0.084 0.000 0.787 370 G HN 0.453 nan 8.290 nan 0.000 0.571 371 T N 1.382 115.920 114.554 -0.027 0.000 2.597 371 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 371 T C 2.316 177.030 174.700 0.024 0.000 1.053 371 T CA 1.462 63.562 62.100 -0.000 0.000 1.165 371 T CB -0.325 68.543 68.868 0.001 0.000 0.863 371 T HN 0.254 nan 8.240 nan 0.000 0.427 372 I N 0.870 121.451 120.570 0.020 0.000 2.065 372 I HA -0.309 3.861 4.170 -0.000 0.000 0.236 372 I C 2.671 178.819 176.117 0.051 0.000 1.028 372 I CA 1.913 63.232 61.300 0.032 0.000 1.299 372 I CB -0.543 37.472 38.000 0.025 0.000 1.015 372 I HN 0.413 nan 8.210 nan 0.000 0.396 373 E N 0.639 120.868 120.200 0.049 0.000 2.136 373 E HA -0.282 4.068 4.350 -0.000 0.000 0.202 373 E C 1.874 178.561 176.600 0.144 0.000 1.019 373 E CA 1.692 58.141 56.400 0.081 0.000 0.819 373 E CB -0.348 29.390 29.700 0.064 0.000 0.739 373 E HN 0.487 nan 8.360 nan 0.000 0.458 374 N N 0.699 119.485 118.700 0.143 0.000 2.205 374 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 374 N C 1.619 177.273 175.510 0.240 0.000 1.015 374 N CA 1.019 54.220 53.050 0.251 0.000 0.862 374 N CB -0.168 38.382 38.487 0.106 0.000 0.986 374 N HN 0.225 nan 8.380 nan 0.000 0.429 375 K N 1.012 121.491 120.400 0.130 0.000 2.243 375 K HA 0.039 4.358 4.320 -0.000 0.000 0.201 375 K C 1.787 178.427 176.600 0.067 0.000 1.051 375 K CA 0.303 56.646 56.287 0.093 0.000 0.970 375 K CB 0.042 32.578 32.500 0.061 0.000 0.755 375 K HN 0.066 nan 8.250 nan 0.000 0.465 376 L N 1.042 122.304 121.223 0.066 0.000 2.141 376 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 376 L C 2.056 178.933 176.870 0.011 0.000 1.094 376 L CA 0.712 55.574 54.840 0.037 0.000 0.763 376 L CB -0.218 41.864 42.059 0.039 0.000 0.908 376 L HN 0.076 nan 8.230 nan 0.000 0.437 377 L N -0.494 120.746 121.223 0.028 0.000 2.554 377 L HA -0.002 4.338 4.340 -0.000 0.000 0.226 377 L C 1.636 178.381 176.870 -0.207 0.000 1.137 377 L CA 0.474 55.247 54.840 -0.112 0.000 0.863 377 L CB -0.144 41.822 42.059 -0.154 0.000 0.985 377 L HN 0.261 nan 8.230 nan 0.000 0.451 378 K N -1.543 118.822 120.400 -0.058 0.000 3.509 378 K HA -0.216 4.104 4.320 -0.000 0.000 0.302 378 K C -0.018 176.592 176.600 0.018 0.000 1.355 378 K CA 0.143 56.406 56.287 -0.041 0.000 0.953 378 K CB -1.523 30.922 32.500 -0.092 0.000 1.321 378 K HN 0.274 nan 8.250 nan 0.000 0.461 379 W N 0.000 121.297 121.300 -0.006 0.000 2.388 379 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 379 W CA 0.000 57.342 57.345 -0.005 0.000 1.226 379 W CB 0.000 29.459 29.460 -0.003 0.000 1.126 379 W HN 0.000 nan 8.180 nan 0.000 0.535