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 2x15_1_A DATA FIRST_RESID 3 DATA SEQUENCE LSNKLTLDKL DVKGKRVVMR VDFNVPMKNN QITNNQRIKA AVPSIKFCLD DATA SEQUENCE NGAKSVVLMS HLGRPDGVPM PDKYSLEPVA VELKSLLGKD VLFLKDCVGP DATA SEQUENCE EVEKACANPA AGSVILLENL RFHVEEEGKG KXXXXXXXKA EPAKIEAFRA DATA SEQUENCE SLSKLGDVYV NDAFGTAHRA HSSMVGVNLP QKAGGFLMKK ELNYFAKALE DATA SEQUENCE SPERPFLAIL GGAKVADKIQ LINNMLDKVN EMIIGGGMAF TFLKVLNNME DATA SEQUENCE IGTSLFDEEG AKIVKDLMSK AEKNGVKITL PVDFVTADKF DENAKTGQAT DATA SEQUENCE VASGIPAGWM GLDCGPESSK KYAEAVTRAK QIVWNGPVGV FEWEAFARGT DATA SEQUENCE KALMDEVVKA TSRGCITIIG GGDTATCCAK WNTEDKVSHV STGGGASLEL DATA SEQUENCE LEGKVLPGVD ALSNI 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.889 176.870 0.032 0.000 1.165 3 L CA 0.000 54.866 54.840 0.043 0.000 0.813 3 L CB 0.000 42.087 42.059 0.047 0.000 0.961 4 S N 1.836 117.552 115.700 0.027 0.000 2.372 4 S HA -0.164 4.363 4.470 0.095 0.000 0.227 4 S C 1.288 175.900 174.600 0.021 0.000 1.044 4 S CA 2.365 60.577 58.200 0.020 0.000 1.050 4 S CB -0.308 62.901 63.200 0.016 0.000 0.901 4 S HN 0.707 nan 8.310 nan 0.000 0.447 5 N N 0.671 119.384 118.700 0.022 0.000 2.380 5 N HA 0.141 4.937 4.740 0.095 0.000 0.255 5 N C -0.705 174.820 175.510 0.025 0.000 1.158 5 N CA -0.201 52.862 53.050 0.021 0.000 0.878 5 N CB 0.169 38.667 38.487 0.018 0.000 1.138 5 N HN 0.029 nan 8.380 nan 0.000 0.509 6 K N 0.375 120.792 120.400 0.028 0.000 2.156 6 K HA 0.326 4.703 4.320 0.095 0.000 0.250 6 K C -0.426 176.191 176.600 0.029 0.000 0.955 6 K CA -1.032 55.274 56.287 0.031 0.000 0.855 6 K CB 2.018 34.541 32.500 0.037 0.000 1.101 6 K HN 0.118 nan 8.250 nan 0.000 0.434 7 L N 1.811 123.051 121.223 0.029 0.000 2.453 7 L HA 0.151 4.548 4.340 0.095 0.000 0.272 7 L C 0.064 176.943 176.870 0.015 0.000 1.182 7 L CA 0.831 55.686 54.840 0.025 0.000 0.858 7 L CB 0.375 42.451 42.059 0.028 0.000 1.120 7 L HN 0.809 nan 8.230 nan 0.000 0.474 8 T N 1.696 116.255 114.554 0.009 0.000 2.916 8 T HA 0.318 4.725 4.350 0.095 0.000 0.292 8 T C 0.781 175.448 174.700 -0.055 0.000 1.055 8 T CA -0.706 61.385 62.100 -0.014 0.000 1.009 8 T CB 1.085 69.970 68.868 0.028 0.000 1.118 8 T HN 0.543 nan 8.240 nan 0.000 0.497 9 L N 1.552 122.661 121.223 -0.190 0.000 2.089 9 L HA -0.120 4.276 4.340 0.095 0.000 0.213 9 L C 2.176 178.925 176.870 -0.202 0.000 1.079 9 L CA 2.438 57.080 54.840 -0.330 0.000 0.758 9 L CB -0.992 40.551 42.059 -0.860 0.000 0.891 9 L HN 0.908 nan 8.230 nan 0.000 0.433 10 D N -1.536 118.827 120.400 -0.061 0.000 2.351 10 D HA -0.196 4.501 4.640 0.095 0.000 0.216 10 D C 0.959 177.337 176.300 0.129 0.000 0.968 10 D CA 0.754 54.791 54.000 0.062 0.000 0.899 10 D CB -0.205 40.659 40.800 0.106 0.000 0.907 10 D HN 0.369 nan 8.370 nan 0.000 0.514 11 K N 0.014 120.465 120.400 0.084 0.000 2.414 11 K HA 0.197 4.574 4.320 0.095 0.000 0.204 11 K C 0.062 176.710 176.600 0.081 0.000 1.026 11 K CA -0.559 55.778 56.287 0.083 0.000 1.108 11 K CB 0.859 33.392 32.500 0.055 0.000 0.855 11 K HN 0.146 nan 8.250 nan 0.000 0.517 12 L N 2.210 123.492 121.223 0.098 0.000 2.287 12 L HA 0.309 4.706 4.340 0.095 0.000 0.287 12 L C -0.633 176.303 176.870 0.110 0.000 1.022 12 L CA -0.489 54.399 54.840 0.081 0.000 0.814 12 L CB 1.194 43.285 42.059 0.052 0.000 1.217 12 L HN -0.073 nan 8.230 nan 0.000 0.420 13 D N 3.615 124.060 120.400 0.075 0.000 2.344 13 D HA 0.083 4.780 4.640 0.095 0.000 0.253 13 D C 0.834 177.163 176.300 0.047 0.000 1.255 13 D CA 0.063 54.099 54.000 0.061 0.000 0.894 13 D CB 1.128 41.952 40.800 0.041 0.000 1.067 13 D HN 0.428 nan 8.370 nan 0.000 0.492 14 V N 1.816 121.757 119.914 0.045 0.000 3.621 14 V HA 0.241 4.418 4.120 0.095 0.000 0.285 14 V C 0.896 176.989 176.094 -0.001 0.000 1.346 14 V CA -0.449 61.866 62.300 0.025 0.000 1.104 14 V CB -0.770 31.075 31.823 0.037 0.000 0.913 14 V HN 0.308 nan 8.190 nan 0.000 0.432 15 K N 1.712 122.107 120.400 -0.008 0.000 2.412 15 K HA 0.419 4.796 4.320 0.095 0.000 0.284 15 K C 1.352 177.947 176.600 -0.009 0.000 1.046 15 K CA 1.056 57.332 56.287 -0.018 0.000 0.999 15 K CB 0.018 32.507 32.500 -0.020 0.000 0.941 15 K HN 0.713 nan 8.250 nan 0.000 0.474 16 G N 3.183 111.976 108.800 -0.012 0.000 2.189 16 G HA2 -0.255 3.762 3.960 0.095 0.000 0.267 16 G HA3 -0.255 3.762 3.960 0.095 0.000 0.267 16 G C -0.244 174.654 174.900 -0.003 0.000 0.975 16 G CA 0.271 45.366 45.100 -0.007 0.000 0.644 16 G HN 0.538 nan 8.290 nan 0.000 0.537 17 K N 0.499 120.899 120.400 -0.001 0.000 2.110 17 K HA 0.447 4.824 4.320 0.095 0.000 0.263 17 K C 0.630 177.232 176.600 0.002 0.000 0.975 17 K CA -0.739 55.550 56.287 0.003 0.000 0.895 17 K CB 1.129 33.635 32.500 0.009 0.000 1.060 17 K HN 0.314 nan 8.250 nan 0.000 0.448 18 R N 0.956 121.457 120.500 0.003 0.000 2.347 18 R HA 0.213 4.610 4.340 0.095 0.000 0.304 18 R C -0.272 176.032 176.300 0.006 0.000 1.072 18 R CA -0.398 55.703 56.100 0.002 0.000 0.980 18 R CB 0.543 30.842 30.300 -0.001 0.000 0.986 18 R HN 0.192 nan 8.270 nan 0.000 0.448 19 V N 4.728 124.642 119.914 0.001 0.000 2.347 19 V HA 0.167 4.344 4.120 0.095 0.000 0.280 19 V C -0.125 175.962 176.094 -0.011 0.000 1.021 19 V CA -0.699 61.599 62.300 -0.004 0.000 0.847 19 V CB 1.556 33.370 31.823 -0.015 0.000 0.990 19 V HN 0.477 nan 8.190 nan 0.000 0.444 20 V N 7.589 127.509 119.914 0.009 0.000 2.407 20 V HA 0.640 4.817 4.120 0.095 0.000 0.278 20 V C -0.260 175.802 176.094 -0.054 0.000 1.037 20 V CA -0.295 62.014 62.300 0.015 0.000 0.900 20 V CB 1.332 33.198 31.823 0.072 0.000 0.983 20 V HN 0.933 nan 8.190 nan 0.000 0.459 21 M N 7.603 127.135 119.600 -0.114 0.000 2.204 21 M HA 0.547 5.084 4.480 0.095 0.000 0.293 21 M C -0.808 175.359 176.300 -0.222 0.000 0.994 21 M CA -0.736 54.418 55.300 -0.244 0.000 0.925 21 M CB 1.266 33.750 32.600 -0.193 0.000 1.577 21 M HN 0.566 nan 8.290 nan 0.000 0.439 22 R N 3.644 123.980 120.500 -0.273 0.000 2.298 22 R HA 0.582 4.979 4.340 0.095 0.000 0.310 22 R C -1.209 174.964 176.300 -0.211 0.000 1.068 22 R CA 0.001 56.009 56.100 -0.153 0.000 0.957 22 R CB 0.588 30.874 30.300 -0.023 0.000 1.003 22 R HN 0.640 nan 8.270 nan 0.000 0.454 23 V N -0.088 119.655 119.914 -0.284 0.000 3.074 23 V HA 0.447 4.624 4.120 0.095 0.000 0.314 23 V C -0.368 175.566 176.094 -0.267 0.000 1.117 23 V CA -1.169 60.908 62.300 -0.372 0.000 1.014 23 V CB 2.334 33.640 31.823 -0.861 0.000 1.057 23 V HN 0.554 nan 8.190 nan 0.000 0.438 24 D N 1.584 121.918 120.400 -0.109 0.000 2.467 24 D HA 0.358 5.054 4.640 0.095 0.000 0.220 24 D C -0.581 175.828 176.300 0.183 0.000 1.103 24 D CA -0.431 53.575 54.000 0.010 0.000 0.886 24 D CB 0.711 41.567 40.800 0.093 0.000 1.025 24 D HN 0.441 nan 8.370 nan 0.000 0.514 25 F N 2.115 122.020 119.950 -0.075 0.000 2.730 25 F HA 0.176 4.729 4.527 0.044 0.000 0.295 25 F C 1.145 176.874 175.800 -0.118 0.000 1.143 25 F CA -0.842 57.117 58.000 -0.068 0.000 1.367 25 F CB -0.878 38.098 39.000 -0.039 0.000 0.970 25 F HN 0.258 nan 8.300 nan 0.000 0.514 26 N N 1.912 120.598 118.700 -0.024 0.000 3.050 26 N HA 0.109 4.906 4.740 0.095 0.000 0.289 26 N C -0.447 175.067 175.510 0.008 0.000 1.209 26 N CA 0.083 53.067 53.050 -0.110 0.000 1.154 26 N CB -0.038 38.276 38.487 -0.287 0.000 1.444 26 N HN 0.047 nan 8.380 nan 0.000 0.529 27 V N 0.620 120.547 119.914 0.022 0.000 2.644 27 V HA 0.707 4.884 4.120 0.095 0.000 0.295 27 V C -2.093 174.017 176.094 0.025 0.000 1.053 27 V CA -2.071 60.237 62.300 0.014 0.000 0.987 27 V CB 0.987 32.794 31.823 -0.027 0.000 1.006 27 V HN 0.283 nan 8.190 nan 0.000 0.472 28 P HA 0.345 nan 4.420 nan 0.000 0.271 28 P C -0.858 176.446 177.300 0.007 0.000 1.218 28 P CA -0.116 63.001 63.100 0.028 0.000 0.780 28 P CB 0.661 32.378 31.700 0.028 0.000 0.901 29 M N 1.932 121.538 119.600 0.011 0.000 2.457 29 M HA 0.466 5.002 4.480 0.095 0.000 0.300 29 M C -0.263 176.030 176.300 -0.011 0.000 1.141 29 M CA -0.497 54.801 55.300 -0.003 0.000 0.901 29 M CB 2.741 35.344 32.600 0.006 0.000 1.687 29 M HN 0.380 nan 8.290 nan 0.000 0.449 30 K N 1.707 122.097 120.400 -0.017 0.000 2.543 30 K HA 0.340 4.717 4.320 0.095 0.000 0.255 30 K C -0.829 175.767 176.600 -0.008 0.000 0.934 30 K CA -0.314 55.970 56.287 -0.005 0.000 0.810 30 K CB 1.303 33.795 32.500 -0.014 0.000 1.315 30 K HN 0.805 nan 8.250 nan 0.000 0.433 31 N N 3.583 122.284 118.700 0.001 0.000 2.707 31 N HA -0.255 4.541 4.740 0.095 0.000 0.253 31 N C -0.625 174.872 175.510 -0.022 0.000 0.998 31 N CA 0.864 53.908 53.050 -0.010 0.000 0.751 31 N CB -0.820 37.660 38.487 -0.011 0.000 0.920 31 N HN 0.826 nan 8.380 nan 0.000 0.539 32 N N -2.230 116.454 118.700 -0.028 0.000 2.863 32 N HA -0.196 4.601 4.740 0.095 0.000 0.245 32 N C -0.958 174.530 175.510 -0.036 0.000 1.001 32 N CA 1.339 54.368 53.050 -0.036 0.000 0.901 32 N CB -0.357 38.110 38.487 -0.034 0.000 1.124 32 N HN 0.594 nan 8.380 nan 0.000 0.582 33 Q N 0.268 120.048 119.800 -0.033 0.000 2.345 33 Q HA 0.487 4.884 4.340 0.095 0.000 0.268 33 Q C 0.387 176.364 176.000 -0.039 0.000 1.054 33 Q CA -0.602 55.179 55.803 -0.038 0.000 0.835 33 Q CB 1.914 30.631 28.738 -0.035 0.000 1.339 33 Q HN 0.222 nan 8.270 nan 0.000 0.447 34 I N 1.805 122.346 120.570 -0.047 0.000 2.471 34 I HA -0.027 4.200 4.170 0.095 0.000 0.286 34 I C 1.593 177.682 176.117 -0.046 0.000 1.079 34 I CA 0.266 61.537 61.300 -0.049 0.000 1.398 34 I CB 0.777 38.736 38.000 -0.068 0.000 1.403 34 I HN 0.751 nan 8.210 nan 0.000 0.530 35 T N 1.080 115.610 114.554 -0.041 0.000 3.057 35 T HA 0.059 4.465 4.350 0.095 0.000 0.254 35 T C 0.597 175.270 174.700 -0.044 0.000 1.094 35 T CA 0.106 62.179 62.100 -0.044 0.000 1.088 35 T CB -0.045 68.793 68.868 -0.050 0.000 0.934 35 T HN 0.524 nan 8.240 nan 0.000 0.497 36 N N 1.634 120.309 118.700 -0.042 0.000 2.542 36 N HA 0.222 5.019 4.740 0.095 0.000 0.288 36 N C -0.629 174.848 175.510 -0.054 0.000 1.115 36 N CA -0.516 52.508 53.050 -0.044 0.000 0.924 36 N CB 1.460 39.928 38.487 -0.032 0.000 1.526 36 N HN 0.181 nan 8.380 nan 0.000 0.515 37 N N 2.857 121.518 118.700 -0.065 0.000 2.322 37 N HA -0.046 4.750 4.740 0.095 0.000 0.194 37 N C 1.051 176.516 175.510 -0.074 0.000 1.126 37 N CA 0.164 53.161 53.050 -0.088 0.000 0.845 37 N CB 0.098 38.526 38.487 -0.097 0.000 0.976 37 N HN 0.701 nan 8.380 nan 0.000 0.475 38 Q N 1.273 121.043 119.800 -0.050 0.000 2.082 38 Q HA -0.213 4.184 4.340 0.095 0.000 0.211 38 Q C 1.527 177.523 176.000 -0.007 0.000 1.002 38 Q CA 1.738 57.520 55.803 -0.034 0.000 0.868 38 Q CB -0.065 28.651 28.738 -0.038 0.000 0.931 38 Q HN 0.451 nan 8.270 nan 0.000 0.414 39 R N -0.325 120.181 120.500 0.011 0.000 2.120 39 R HA -0.064 4.333 4.340 0.095 0.000 0.234 39 R C 2.391 178.756 176.300 0.108 0.000 1.123 39 R CA 1.372 57.522 56.100 0.083 0.000 0.975 39 R CB -0.173 30.194 30.300 0.111 0.000 0.866 39 R HN 0.404 nan 8.270 nan 0.000 0.446 40 I N 0.663 121.186 120.570 -0.079 0.000 2.233 40 I HA -0.239 3.987 4.170 0.095 0.000 0.243 40 I C 2.080 178.160 176.117 -0.061 0.000 1.093 40 I CA 1.248 62.376 61.300 -0.287 0.000 1.380 40 I CB -0.254 37.438 38.000 -0.514 0.000 1.067 40 I HN 0.040 nan 8.210 nan 0.000 0.413 41 K N 1.193 121.566 120.400 -0.044 0.000 2.103 41 K HA -0.165 4.212 4.320 0.095 0.000 0.207 41 K C 2.236 178.865 176.600 0.047 0.000 1.048 41 K CA 1.528 57.814 56.287 -0.002 0.000 0.930 41 K CB -0.300 32.191 32.500 -0.015 0.000 0.716 41 K HN 0.337 nan 8.250 nan 0.000 0.444 42 A N 1.385 124.244 122.820 0.065 0.000 1.972 42 A HA -0.095 4.282 4.320 0.095 0.000 0.219 42 A C 2.251 179.908 177.584 0.121 0.000 1.169 42 A CA 1.786 53.873 52.037 0.082 0.000 0.635 42 A CB -0.412 18.640 19.000 0.086 0.000 0.810 42 A HN 0.338 nan 8.150 nan 0.000 0.446 43 A N -0.895 122.032 122.820 0.178 0.000 2.169 43 A HA 0.278 4.655 4.320 0.095 0.000 0.212 43 A C 1.992 179.672 177.584 0.158 0.000 1.153 43 A CA 0.955 53.103 52.037 0.186 0.000 0.756 43 A CB -0.455 18.726 19.000 0.302 0.000 0.813 43 A HN 0.274 nan 8.150 nan 0.000 0.471 44 V N 0.914 120.912 119.914 0.141 0.000 2.332 44 V HA -0.164 4.013 4.120 0.095 0.000 0.248 44 V C -0.196 175.980 176.094 0.136 0.000 1.055 44 V CA 2.570 64.943 62.300 0.121 0.000 1.038 44 V CB -1.288 30.584 31.823 0.082 0.000 0.651 44 V HN 0.378 nan 8.190 nan 0.000 0.450 45 P HA -0.101 nan 4.420 nan 0.000 0.215 45 P C 1.991 179.478 177.300 0.313 0.000 1.153 45 P CA 1.701 64.933 63.100 0.220 0.000 0.853 45 P CB -0.087 31.738 31.700 0.208 0.000 0.788 46 S N -0.674 115.149 115.700 0.205 0.000 2.368 46 S HA -0.116 4.411 4.470 0.095 0.000 0.225 46 S C 1.898 176.543 174.600 0.076 0.000 1.030 46 S CA 1.106 59.309 58.200 0.006 0.000 0.999 46 S CB -1.099 62.010 63.200 -0.151 0.000 0.844 46 S HN 0.117 nan 8.310 nan 0.000 0.459 47 I N 1.359 121.984 120.570 0.092 0.000 2.179 47 I HA -0.220 4.007 4.170 0.095 0.000 0.242 47 I C 2.442 178.628 176.117 0.115 0.000 1.088 47 I CA 1.270 62.625 61.300 0.090 0.000 1.357 47 I CB -0.287 37.773 38.000 0.100 0.000 1.051 47 I HN 0.196 nan 8.210 nan 0.000 0.409 48 K N 0.179 120.664 120.400 0.143 0.000 2.057 48 K HA -0.190 4.187 4.320 0.095 0.000 0.207 48 K C 2.142 178.839 176.600 0.161 0.000 1.049 48 K CA 1.500 57.865 56.287 0.131 0.000 0.931 48 K CB -0.303 32.273 32.500 0.127 0.000 0.714 48 K HN 0.133 nan 8.250 nan 0.000 0.440 49 F N 1.579 121.593 119.950 0.107 0.000 2.091 49 F HA -0.359 4.221 4.527 0.087 0.000 0.299 49 F C 2.245 178.080 175.800 0.058 0.000 1.103 49 F CA 1.466 59.544 58.000 0.130 0.000 1.228 49 F CB -0.430 38.726 39.000 0.259 0.000 0.984 49 F HN 0.032 nan 8.300 nan 0.000 0.477 50 C N 0.478 119.887 119.300 0.181 0.000 2.413 50 C HA -0.171 4.346 4.460 0.095 0.000 0.276 50 C C 2.806 177.773 174.990 -0.040 0.000 1.236 50 C CA 1.194 60.245 59.018 0.056 0.000 1.735 50 C CB -1.405 26.374 27.740 0.066 0.000 2.031 50 C HN 0.514 nan 8.230 nan 0.000 0.474 51 L N 0.570 121.787 121.223 -0.010 0.000 2.027 51 L HA -0.131 4.266 4.340 0.095 0.000 0.206 51 L C 2.260 179.096 176.870 -0.057 0.000 1.074 51 L CA 1.468 56.295 54.840 -0.021 0.000 0.745 51 L CB -0.788 41.276 42.059 0.007 0.000 0.898 51 L HN 0.288 nan 8.230 nan 0.000 0.433 52 D N 0.094 120.446 120.400 -0.079 0.000 2.178 52 D HA -0.151 4.546 4.640 0.095 0.000 0.201 52 D C 1.407 177.602 176.300 -0.175 0.000 0.980 52 D CA 1.165 55.100 54.000 -0.108 0.000 0.842 52 D CB -0.365 40.374 40.800 -0.101 0.000 0.948 52 D HN 0.341 nan 8.370 nan 0.000 0.472 53 N N -0.689 117.843 118.700 -0.279 0.000 2.314 53 N HA 0.259 5.056 4.740 0.095 0.000 0.200 53 N C 0.726 176.146 175.510 -0.150 0.000 1.135 53 N CA 0.468 53.347 53.050 -0.285 0.000 0.835 53 N CB 0.890 39.057 38.487 -0.533 0.000 0.989 53 N HN 0.130 nan 8.380 nan 0.000 0.478 54 G N -0.394 108.345 108.800 -0.102 0.000 2.132 54 G HA2 -0.233 3.784 3.960 0.095 0.000 0.228 54 G HA3 -0.233 3.784 3.960 0.095 0.000 0.228 54 G C 0.188 175.064 174.900 -0.040 0.000 1.000 54 G CA -0.102 44.963 45.100 -0.058 0.000 0.693 54 G HN 0.522 nan 8.290 nan 0.000 0.515 55 A N -0.100 122.696 122.820 -0.039 0.000 2.540 55 A HA 0.558 4.935 4.320 0.095 0.000 0.239 55 A C 1.441 179.018 177.584 -0.012 0.000 1.061 55 A CA 1.445 53.471 52.037 -0.018 0.000 0.758 55 A CB 0.338 19.333 19.000 -0.009 0.000 0.991 55 A HN 0.687 nan 8.150 nan 0.000 0.502 56 K N 1.049 121.445 120.400 -0.007 0.000 2.057 56 K HA -0.077 4.300 4.320 0.095 0.000 0.207 56 K C 0.567 177.167 176.600 -0.001 0.000 1.049 56 K CA 1.627 57.912 56.287 -0.004 0.000 0.931 56 K CB -0.104 32.395 32.500 -0.003 0.000 0.714 56 K HN 0.952 nan 8.250 nan 0.000 0.440 57 S N -1.559 114.141 115.700 0.000 0.000 2.588 57 S HA 0.478 5.005 4.470 0.095 0.000 0.269 57 S C -1.137 173.466 174.600 0.004 0.000 1.157 57 S CA -1.178 57.024 58.200 0.004 0.000 0.824 57 S CB 2.275 65.476 63.200 0.003 0.000 1.126 57 S HN -0.137 nan 8.310 nan 0.000 0.464 58 V N 1.554 121.474 119.914 0.009 0.000 2.443 58 V HA 0.530 4.706 4.120 0.095 0.000 0.293 58 V C -0.747 175.352 176.094 0.008 0.000 1.021 58 V CA -0.656 61.647 62.300 0.005 0.000 0.848 58 V CB 1.443 33.274 31.823 0.013 0.000 0.998 58 V HN 0.809 nan 8.190 nan 0.000 0.424 59 V N 6.753 126.663 119.914 -0.006 0.000 2.350 59 V HA 0.435 4.612 4.120 0.095 0.000 0.276 59 V C -0.052 176.028 176.094 -0.024 0.000 1.028 59 V CA -0.321 61.975 62.300 -0.007 0.000 0.860 59 V CB 1.370 33.184 31.823 -0.015 0.000 0.990 59 V HN 0.649 nan 8.190 nan 0.000 0.453 60 L N 6.905 128.121 121.223 -0.012 0.000 2.307 60 L HA 0.704 5.101 4.340 0.095 0.000 0.282 60 L C 0.003 176.838 176.870 -0.058 0.000 1.051 60 L CA -0.232 54.570 54.840 -0.063 0.000 0.804 60 L CB 1.307 43.353 42.059 -0.022 0.000 1.197 60 L HN 0.679 nan 8.230 nan 0.000 0.431 61 M N 1.681 121.215 119.600 -0.109 0.000 2.457 61 M HA 0.805 5.342 4.480 0.095 0.000 0.300 61 M C -0.902 175.343 176.300 -0.092 0.000 1.141 61 M CA -0.362 54.903 55.300 -0.059 0.000 0.901 61 M CB 2.317 34.903 32.600 -0.024 0.000 1.687 61 M HN 0.465 nan 8.290 nan 0.000 0.449 62 S N 0.401 116.084 115.700 -0.028 0.000 2.625 62 S HA 0.614 5.141 4.470 0.095 0.000 0.271 62 S C -1.464 173.177 174.600 0.069 0.000 1.161 62 S CA -0.743 57.449 58.200 -0.013 0.000 0.820 62 S CB 1.542 64.686 63.200 -0.095 0.000 1.137 62 S HN 1.029 nan 8.310 nan 0.000 0.470 63 H N 1.162 120.251 119.070 0.032 0.000 2.570 63 H HA 0.858 5.472 4.556 0.096 0.000 0.342 63 H C -1.224 174.132 175.328 0.047 0.000 1.245 63 H CA -0.902 55.156 56.048 0.016 0.000 1.318 63 H CB 1.206 30.985 29.762 0.028 0.000 1.694 63 H HN 0.502 nan 8.280 nan 0.000 0.592 64 L N 0.551 121.775 121.223 0.002 0.000 2.562 64 L HA 0.474 4.871 4.340 0.095 0.000 0.266 64 L C 0.291 177.243 176.870 0.137 0.000 0.949 64 L CA 1.079 55.935 54.840 0.025 0.000 0.879 64 L CB 1.316 43.436 42.059 0.102 0.000 1.278 64 L HN 1.279 nan 8.230 nan 0.000 0.404 65 G N 4.242 113.139 108.800 0.163 0.000 2.645 65 G HA2 -0.221 3.796 3.960 0.095 0.000 0.246 65 G HA3 -0.221 3.796 3.960 0.095 0.000 0.246 65 G C -0.317 174.535 174.900 -0.080 0.000 1.322 65 G CA 0.046 45.182 45.100 0.060 0.000 0.898 65 G HN 0.791 nan 8.290 nan 0.000 0.573 66 R N 0.968 121.295 120.500 -0.290 0.000 2.564 66 R HA 0.328 4.725 4.340 0.095 0.000 0.282 66 R C -1.742 174.362 176.300 -0.327 0.000 1.573 66 R CA -1.160 54.813 56.100 -0.211 0.000 1.588 66 R CB 1.760 32.007 30.300 -0.087 0.000 1.154 66 R HN 0.392 nan 8.270 nan 0.000 0.606 67 P HA -0.032 nan 4.420 nan 0.000 0.233 67 P C -0.647 176.606 177.300 -0.079 0.000 1.167 67 P CA 0.427 63.396 63.100 -0.218 0.000 0.770 67 P CB 0.291 32.002 31.700 0.019 0.000 0.837 68 D N -0.617 119.733 120.400 -0.084 0.000 2.723 68 D HA -0.145 4.552 4.640 0.095 0.000 0.236 68 D C 1.233 177.493 176.300 -0.067 0.000 1.138 68 D CA 1.652 55.605 54.000 -0.078 0.000 0.676 68 D CB -1.930 38.829 40.800 -0.068 0.000 1.069 68 D HN 0.410 nan 8.370 nan 0.000 0.430 69 G N -2.572 106.199 108.800 -0.047 0.000 2.176 69 G HA2 -0.276 3.741 3.960 0.095 0.000 0.253 69 G HA3 -0.276 3.741 3.960 0.095 0.000 0.253 69 G C 0.344 175.205 174.900 -0.065 0.000 0.979 69 G CA 0.240 45.305 45.100 -0.058 0.000 0.641 69 G HN 0.675 nan 8.290 nan 0.000 0.530 70 V N 1.414 121.288 119.914 -0.067 0.000 2.532 70 V HA 0.565 4.742 4.120 0.095 0.000 0.295 70 V C -1.942 173.997 176.094 -0.259 0.000 1.041 70 V CA -1.973 60.249 62.300 -0.130 0.000 0.926 70 V CB 1.865 33.621 31.823 -0.113 0.000 0.992 70 V HN 0.067 nan 8.190 nan 0.000 0.457 71 P HA 0.356 nan 4.420 nan 0.000 0.271 71 P C -0.403 176.370 177.300 -0.877 0.000 1.220 71 P CA 0.116 62.715 63.100 -0.835 0.000 0.768 71 P CB 0.305 31.765 31.700 -0.399 0.000 0.848 72 M N 4.757 123.461 119.600 -1.495 0.000 3.951 72 M HA 0.176 4.713 4.480 0.095 0.000 0.444 72 M C -1.962 174.194 176.300 -0.240 0.000 1.957 72 M CA -1.222 53.751 55.300 -0.544 0.000 0.521 72 M CB 2.017 34.560 32.600 -0.096 0.000 1.436 72 M HN 0.160 nan 8.290 nan 0.000 0.525 73 P HA -0.113 nan 4.420 nan 0.000 0.221 73 P C 0.493 177.865 177.300 0.120 0.000 1.150 73 P CA 1.324 64.545 63.100 0.200 0.000 0.800 73 P CB 0.246 32.061 31.700 0.192 0.000 0.787 74 D N 0.485 120.901 120.400 0.027 0.000 2.133 74 D HA -0.166 4.530 4.640 0.095 0.000 0.195 74 D C 1.715 177.994 176.300 -0.035 0.000 0.997 74 D CA 1.568 55.566 54.000 -0.002 0.000 0.840 74 D CB -0.178 40.607 40.800 -0.024 0.000 0.947 74 D HN 0.238 nan 8.370 nan 0.000 0.452 75 K N -1.650 118.707 120.400 -0.072 0.000 2.387 75 K HA 0.135 4.512 4.320 0.095 0.000 0.197 75 K C 0.349 176.736 176.600 -0.354 0.000 1.127 75 K CA 0.248 56.362 56.287 -0.290 0.000 0.950 75 K CB 0.510 32.708 32.500 -0.504 0.000 1.017 75 K HN 0.096 nan 8.250 nan 0.000 0.519 76 Y N -0.078 120.354 120.300 0.219 0.000 2.715 76 Y HA 0.374 4.979 4.550 0.091 0.000 0.255 76 Y C 0.021 176.146 175.900 0.375 0.000 1.139 76 Y CA -0.832 57.451 58.100 0.304 0.000 1.151 76 Y CB 0.778 39.487 38.460 0.416 0.000 1.201 76 Y HN -0.194 nan 8.280 nan 0.000 0.556 77 S N 0.425 116.370 115.700 0.408 0.000 2.564 77 S HA 0.186 4.713 4.470 0.095 0.000 0.278 77 S C 1.019 175.698 174.600 0.130 0.000 1.333 77 S CA -0.278 58.112 58.200 0.317 0.000 1.048 77 S CB 0.535 63.884 63.200 0.250 0.000 0.900 77 S HN 0.542 nan 8.310 nan 0.000 0.505 78 L N 3.876 125.166 121.223 0.112 0.000 2.627 78 L HA 0.120 4.517 4.340 0.095 0.000 0.233 78 L C 2.231 178.882 176.870 -0.364 0.000 1.144 78 L CA 0.261 55.106 54.840 0.009 0.000 0.892 78 L CB -0.323 41.851 42.059 0.191 0.000 1.039 78 L HN 0.810 nan 8.230 nan 0.000 0.442 79 E N 1.312 121.106 120.200 -0.676 0.000 2.058 79 E HA -0.220 4.186 4.350 0.095 0.000 0.194 79 E C -0.662 175.638 176.600 -0.500 0.000 0.997 79 E CA 1.431 57.185 56.400 -1.077 0.000 0.801 79 E CB -0.410 28.892 29.700 -0.663 0.000 0.746 79 E HN 0.298 nan 8.360 nan 0.000 0.450 80 P HA -0.131 nan 4.420 nan 0.000 0.219 80 P C 1.257 178.455 177.300 -0.170 0.000 1.146 80 P CA 0.859 63.854 63.100 -0.174 0.000 0.808 80 P CB 0.098 31.730 31.700 -0.114 0.000 0.779 81 V N 0.123 119.928 119.914 -0.181 0.000 2.427 81 V HA -0.213 3.964 4.120 0.095 0.000 0.248 81 V C 2.473 178.467 176.094 -0.167 0.000 1.051 81 V CA 2.059 64.249 62.300 -0.184 0.000 1.048 81 V CB -1.658 30.079 31.823 -0.142 0.000 0.666 81 V HN 0.106 nan 8.190 nan 0.000 0.456 82 A N -0.004 122.724 122.820 -0.153 0.000 1.908 82 A HA -0.169 4.208 4.320 0.095 0.000 0.218 82 A C 2.393 179.935 177.584 -0.070 0.000 1.181 82 A CA 2.148 54.147 52.037 -0.064 0.000 0.627 82 A CB -0.689 18.278 19.000 -0.055 0.000 0.818 82 A HN 0.342 nan 8.150 nan 0.000 0.445 83 V N -0.096 119.753 119.914 -0.109 0.000 2.343 83 V HA -0.240 3.937 4.120 0.095 0.000 0.247 83 V C 2.590 178.639 176.094 -0.075 0.000 1.051 83 V CA 2.435 64.688 62.300 -0.078 0.000 1.036 83 V CB -0.711 31.061 31.823 -0.085 0.000 0.654 83 V HN 0.713 nan 8.190 nan 0.000 0.451 84 E N 0.211 120.348 120.200 -0.104 0.000 2.106 84 E HA -0.198 4.209 4.350 0.095 0.000 0.192 84 E C 1.922 178.454 176.600 -0.113 0.000 0.984 84 E CA 1.030 57.363 56.400 -0.112 0.000 0.806 84 E CB -0.392 29.221 29.700 -0.145 0.000 0.750 84 E HN 0.396 nan 8.360 nan 0.000 0.458 85 L N 1.024 122.169 121.223 -0.129 0.000 2.083 85 L HA -0.148 4.249 4.340 0.095 0.000 0.209 85 L C 1.809 178.658 176.870 -0.035 0.000 1.083 85 L CA 1.865 56.646 54.840 -0.098 0.000 0.752 85 L CB -0.401 41.621 42.059 -0.062 0.000 0.899 85 L HN 0.028 nan 8.230 nan 0.000 0.433 86 K N -0.665 119.721 120.400 -0.023 0.000 2.044 86 K HA -0.181 4.196 4.320 0.095 0.000 0.210 86 K C 1.988 178.582 176.600 -0.011 0.000 1.049 86 K CA 1.988 58.272 56.287 -0.006 0.000 0.927 86 K CB -0.386 32.112 32.500 -0.005 0.000 0.713 86 K HN 0.480 nan 8.250 nan 0.000 0.443 87 S N 1.653 117.339 115.700 -0.024 0.000 2.368 87 S HA -0.109 4.418 4.470 0.095 0.000 0.225 87 S C 2.075 176.664 174.600 -0.018 0.000 1.030 87 S CA 1.076 59.264 58.200 -0.021 0.000 0.999 87 S CB -0.412 62.771 63.200 -0.029 0.000 0.844 87 S HN 0.168 nan 8.310 nan 0.000 0.459 88 L N 0.607 121.814 121.223 -0.026 0.000 2.093 88 L HA 0.045 4.442 4.340 0.095 0.000 0.208 88 L C 2.382 179.253 176.870 0.002 0.000 1.085 88 L CA 0.960 55.788 54.840 -0.019 0.000 0.755 88 L CB -0.427 41.610 42.059 -0.036 0.000 0.904 88 L HN 0.267 nan 8.230 nan 0.000 0.435 89 L N -0.747 120.481 121.223 0.008 0.000 2.209 89 L HA 0.065 4.462 4.340 0.095 0.000 0.207 89 L C 1.528 178.410 176.870 0.020 0.000 1.094 89 L CA 0.790 55.644 54.840 0.024 0.000 0.790 89 L CB -0.440 41.640 42.059 0.035 0.000 0.932 89 L HN 0.510 nan 8.230 nan 0.000 0.447 90 G N 0.611 109.418 108.800 0.012 0.000 2.160 90 G HA2 -0.239 3.778 3.960 0.095 0.000 0.251 90 G HA3 -0.239 3.778 3.960 0.095 0.000 0.251 90 G C 0.163 175.072 174.900 0.014 0.000 1.008 90 G CA 0.170 45.276 45.100 0.011 0.000 0.724 90 G HN 0.227 nan 8.290 nan 0.000 0.514 91 K N -0.200 120.211 120.400 0.018 0.000 2.395 91 K HA 0.450 4.827 4.320 0.095 0.000 0.247 91 K C -0.694 175.921 176.600 0.024 0.000 0.973 91 K CA -0.912 55.387 56.287 0.021 0.000 0.828 91 K CB 1.519 34.035 32.500 0.027 0.000 1.272 91 K HN 0.057 nan 8.250 nan 0.000 0.439 92 D N 0.631 121.046 120.400 0.025 0.000 2.344 92 D HA 0.221 4.918 4.640 0.095 0.000 0.244 92 D C -0.842 175.484 176.300 0.044 0.000 1.134 92 D CA -0.076 53.943 54.000 0.031 0.000 0.930 92 D CB 1.169 41.986 40.800 0.030 0.000 1.175 92 D HN 0.100 nan 8.370 nan 0.000 0.437 93 V N 2.217 122.166 119.914 0.057 0.000 2.623 93 V HA 0.397 4.574 4.120 0.095 0.000 0.304 93 V C -1.419 174.738 176.094 0.103 0.000 1.054 93 V CA -0.948 61.400 62.300 0.081 0.000 0.882 93 V CB 1.664 33.545 31.823 0.097 0.000 1.002 93 V HN 0.374 nan 8.190 nan 0.000 0.424 94 L N 7.360 128.641 121.223 0.097 0.000 2.315 94 L HA 0.494 4.891 4.340 0.095 0.000 0.283 94 L C -0.629 176.332 176.870 0.152 0.000 1.089 94 L CA 0.293 55.194 54.840 0.102 0.000 0.833 94 L CB 0.551 42.643 42.059 0.055 0.000 1.170 94 L HN 0.716 nan 8.230 nan 0.000 0.442 95 F N 6.092 126.063 119.950 0.036 0.000 2.411 95 F HA 0.522 5.078 4.527 0.048 0.000 0.350 95 F C -0.781 175.046 175.800 0.044 0.000 1.114 95 F CA -0.623 57.403 58.000 0.043 0.000 1.135 95 F CB 0.609 39.636 39.000 0.045 0.000 1.120 95 F HN 0.330 nan 8.300 nan 0.000 0.495 96 L N 6.744 127.529 121.223 -0.731 0.000 2.334 96 L HA 0.392 4.789 4.340 0.095 0.000 0.275 96 L C 0.753 177.103 176.870 -0.867 0.000 1.036 96 L CA -0.820 53.679 54.840 -0.569 0.000 0.807 96 L CB 1.736 43.627 42.059 -0.280 0.000 1.231 96 L HN 0.647 nan 8.230 nan 0.000 0.438 97 K N 0.420 120.580 120.400 -0.400 0.000 2.444 97 K HA 0.091 4.467 4.320 0.095 0.000 0.193 97 K C -0.351 176.232 176.600 -0.029 0.000 1.024 97 K CA 0.203 56.380 56.287 -0.183 0.000 1.077 97 K CB 0.154 32.659 32.500 0.009 0.000 0.833 97 K HN 0.478 nan 8.250 nan 0.000 0.517 98 D N -1.688 118.675 120.400 -0.061 0.000 2.652 98 D HA 0.143 4.840 4.640 0.095 0.000 0.285 98 D C 0.023 176.326 176.300 0.005 0.000 1.173 98 D CA -0.603 53.441 54.000 0.074 0.000 0.981 98 D CB 1.597 42.472 40.800 0.126 0.000 1.440 98 D HN 0.061 nan 8.370 nan 0.000 0.485 99 C N -0.301 119.037 119.300 0.062 0.000 3.403 99 C HA 0.642 5.159 4.460 0.095 0.000 0.317 99 C C 0.483 175.395 174.990 -0.129 0.000 1.346 99 C CA 0.057 59.054 59.018 -0.035 0.000 1.743 99 C CB -0.851 26.894 27.740 0.009 0.000 2.308 99 C HN 0.367 nan 8.230 nan 0.000 0.675 100 V N -2.118 117.722 119.914 -0.124 0.000 3.206 100 V HA 0.990 5.167 4.120 0.095 0.000 0.305 100 V C 0.277 176.338 176.094 -0.054 0.000 1.257 100 V CA 0.351 62.553 62.300 -0.163 0.000 1.057 100 V CB 1.097 32.746 31.823 -0.289 0.000 1.075 100 V HN 0.328 nan 8.190 nan 0.000 0.443 101 G N -0.649 108.131 108.800 -0.033 0.000 2.478 101 G HA2 0.378 4.394 3.960 0.095 0.000 0.211 101 G HA3 0.378 4.394 3.960 0.095 0.000 0.211 101 G C -1.280 173.601 174.900 -0.032 0.000 1.726 101 G CA 0.444 45.512 45.100 -0.054 0.000 0.725 101 G HN 0.651 nan 8.290 nan 0.000 0.654 102 P HA -0.153 nan 4.420 nan 0.000 0.215 102 P C 1.717 179.010 177.300 -0.013 0.000 1.163 102 P CA 2.036 65.129 63.100 -0.011 0.000 0.894 102 P CB 0.013 31.713 31.700 -0.000 0.000 0.791 103 E N -0.798 119.397 120.200 -0.008 0.000 2.170 103 E HA -0.036 4.371 4.350 0.095 0.000 0.191 103 E C 2.081 178.668 176.600 -0.021 0.000 0.981 103 E CA 0.819 57.213 56.400 -0.010 0.000 0.830 103 E CB -1.363 28.335 29.700 -0.002 0.000 0.775 103 E HN 0.090 nan 8.360 nan 0.000 0.470 104 V N 2.152 122.049 119.914 -0.029 0.000 2.343 104 V HA -0.244 3.933 4.120 0.095 0.000 0.247 104 V C 2.295 178.361 176.094 -0.046 0.000 1.051 104 V CA 2.200 64.473 62.300 -0.046 0.000 1.036 104 V CB -0.557 31.230 31.823 -0.059 0.000 0.654 104 V HN 0.229 nan 8.190 nan 0.000 0.451 105 E N -0.111 120.062 120.200 -0.045 0.000 2.085 105 E HA -0.286 4.121 4.350 0.095 0.000 0.194 105 E C 2.289 178.871 176.600 -0.030 0.000 0.994 105 E CA 1.496 57.871 56.400 -0.042 0.000 0.801 105 E CB -0.179 29.496 29.700 -0.042 0.000 0.743 105 E HN 0.519 nan 8.360 nan 0.000 0.453 106 K N 0.750 121.136 120.400 -0.024 0.000 2.026 106 K HA -0.154 4.223 4.320 0.095 0.000 0.208 106 K C 2.157 178.747 176.600 -0.017 0.000 1.048 106 K CA 1.253 57.530 56.287 -0.017 0.000 0.929 106 K CB -0.133 32.360 32.500 -0.012 0.000 0.713 106 K HN 0.088 nan 8.250 nan 0.000 0.439 107 A N 0.375 123.183 122.820 -0.020 0.000 1.972 107 A HA -0.157 4.220 4.320 0.095 0.000 0.219 107 A C 2.137 179.711 177.584 -0.018 0.000 1.169 107 A CA 1.632 53.658 52.037 -0.018 0.000 0.635 107 A CB -0.595 18.390 19.000 -0.025 0.000 0.810 107 A HN 0.567 nan 8.150 nan 0.000 0.446 108 C N -1.438 117.848 119.300 -0.023 0.000 2.799 108 C HA 0.466 4.983 4.460 0.095 0.000 0.267 108 C C 2.953 177.933 174.990 -0.018 0.000 1.257 108 C CA -0.323 58.682 59.018 -0.021 0.000 1.702 108 C CB -1.020 26.703 27.740 -0.030 0.000 1.934 108 C HN 0.709 nan 8.230 nan 0.000 0.594 109 A N 1.324 124.134 122.820 -0.017 0.000 1.883 109 A HA -0.151 4.225 4.320 0.095 0.000 0.217 109 A C 1.213 178.790 177.584 -0.011 0.000 1.186 109 A CA 2.050 54.078 52.037 -0.015 0.000 0.624 109 A CB -0.244 18.747 19.000 -0.014 0.000 0.822 109 A HN 0.549 nan 8.150 nan 0.000 0.444 110 N N -0.696 117.999 118.700 -0.009 0.000 2.700 110 N HA 0.324 5.121 4.740 0.095 0.000 0.242 110 N C -3.187 172.321 175.510 -0.004 0.000 1.541 110 N CA -1.157 51.889 53.050 -0.006 0.000 0.764 110 N CB 0.541 39.025 38.487 -0.005 0.000 1.319 110 N HN 0.086 nan 8.380 nan 0.000 0.518 111 P HA 0.386 nan 4.420 nan 0.000 0.274 111 P C -0.407 176.894 177.300 0.001 0.000 1.246 111 P CA -0.560 62.539 63.100 -0.000 0.000 0.795 111 P CB 0.583 32.283 31.700 0.001 0.000 1.006 112 A N 1.127 123.948 122.820 0.003 0.000 2.448 112 A HA 0.436 4.812 4.320 0.095 0.000 0.239 112 A C 0.474 178.060 177.584 0.003 0.000 1.080 112 A CA 0.038 52.077 52.037 0.003 0.000 0.779 112 A CB -0.687 18.316 19.000 0.005 0.000 1.026 112 A HN 0.640 nan 8.150 nan 0.000 0.499 113 A N 0.503 123.324 122.820 0.001 0.000 2.545 113 A HA 0.475 4.852 4.320 0.095 0.000 0.253 113 A C 1.545 179.130 177.584 0.001 0.000 1.074 113 A CA 0.804 52.841 52.037 -0.001 0.000 0.760 113 A CB -1.105 17.893 19.000 -0.003 0.000 1.005 113 A HN 2.766 nan 8.150 nan 0.000 0.506 114 G N 2.210 111.010 108.800 0.001 0.000 2.141 114 G HA2 -0.194 3.823 3.960 0.095 0.000 0.242 114 G HA3 -0.194 3.823 3.960 0.095 0.000 0.242 114 G C 0.407 175.314 174.900 0.011 0.000 0.982 114 G CA 0.234 45.336 45.100 0.004 0.000 0.662 114 G HN 1.143 nan 8.290 nan 0.000 0.527 115 S N -0.354 115.352 115.700 0.011 0.000 2.537 115 S HA 0.440 4.967 4.470 0.095 0.000 0.286 115 S C 0.555 175.169 174.600 0.024 0.000 1.299 115 S CA 0.018 58.228 58.200 0.017 0.000 1.067 115 S CB 1.774 64.983 63.200 0.014 0.000 0.864 115 S HN 0.685 nan 8.310 nan 0.000 0.494 116 V N 5.671 125.606 119.914 0.034 0.000 2.417 116 V HA 0.519 4.696 4.120 0.095 0.000 0.291 116 V C -0.144 175.985 176.094 0.058 0.000 1.024 116 V CA -0.506 61.822 62.300 0.047 0.000 0.861 116 V CB 1.180 33.039 31.823 0.059 0.000 0.985 116 V HN 0.726 nan 8.190 nan 0.000 0.436 117 I N 5.460 126.064 120.570 0.057 0.000 2.533 117 I HA 0.467 4.693 4.170 0.095 0.000 0.290 117 I C -1.176 174.992 176.117 0.085 0.000 1.056 117 I CA -0.798 60.538 61.300 0.060 0.000 1.057 117 I CB 2.178 40.191 38.000 0.023 0.000 1.240 117 I HN 0.386 nan 8.210 nan 0.000 0.423 118 L N 7.236 128.541 121.223 0.138 0.000 2.305 118 L HA 0.579 4.976 4.340 0.095 0.000 0.284 118 L C -0.802 176.141 176.870 0.123 0.000 1.013 118 L CA -0.160 54.802 54.840 0.204 0.000 0.819 118 L CB 1.257 43.534 42.059 0.363 0.000 1.227 118 L HN 0.447 nan 8.230 nan 0.000 0.417 119 L N 2.373 123.626 121.223 0.050 0.000 2.439 119 L HA 0.474 4.871 4.340 0.095 0.000 0.259 119 L C 0.352 177.223 176.870 0.002 0.000 1.129 119 L CA -0.786 54.014 54.840 -0.067 0.000 0.803 119 L CB 0.827 42.858 42.059 -0.047 0.000 1.161 119 L HN 0.579 nan 8.230 nan 0.000 0.462 120 E N 1.022 121.158 120.200 -0.107 0.000 2.371 120 E HA -0.007 4.400 4.350 0.095 0.000 0.257 120 E C -0.186 176.378 176.600 -0.060 0.000 1.134 120 E CA -0.135 56.276 56.400 0.018 0.000 0.919 120 E CB 0.448 30.152 29.700 0.006 0.000 1.025 120 E HN 0.434 nan 8.360 nan 0.000 0.438 121 N N 2.440 120.979 118.700 -0.267 0.000 2.047 121 N HA -0.174 4.622 4.740 0.095 0.000 0.292 121 N C 0.799 176.139 175.510 -0.283 0.000 1.356 121 N CA -0.021 52.749 53.050 -0.467 0.000 0.836 121 N CB 0.151 37.876 38.487 -1.270 0.000 1.113 121 N HN 0.494 nan 8.380 nan 0.000 0.495 122 L N 3.173 124.393 121.223 -0.005 0.000 2.081 122 L HA -0.213 4.184 4.340 0.095 0.000 0.212 122 L C 2.141 179.114 176.870 0.171 0.000 1.080 122 L CA 1.359 56.305 54.840 0.177 0.000 0.754 122 L CB -0.207 41.980 42.059 0.214 0.000 0.893 122 L HN 0.605 nan 8.230 nan 0.000 0.433 123 R N -1.000 119.539 120.500 0.065 0.000 2.323 123 R HA -0.028 4.369 4.340 0.095 0.000 0.198 123 R C 1.570 177.981 176.300 0.185 0.000 0.988 123 R CA 0.121 56.256 56.100 0.058 0.000 1.041 123 R CB -0.016 30.294 30.300 0.016 0.000 0.926 123 R HN 0.199 nan 8.270 nan 0.000 0.476 124 F N 0.154 120.116 119.950 0.019 0.000 2.546 124 F HA -0.043 4.549 4.527 0.108 0.000 0.298 124 F C 0.921 176.545 175.800 -0.294 0.000 1.120 124 F CA 0.371 58.309 58.000 -0.102 0.000 1.456 124 F CB -0.464 38.482 39.000 -0.090 0.000 1.088 124 F HN 0.013 nan 8.300 nan 0.000 0.572 125 H N -1.001 118.118 119.070 0.082 0.000 2.466 125 H HA 0.187 4.799 4.556 0.092 0.000 0.338 125 H C 1.050 176.214 175.328 -0.272 0.000 1.091 125 H CA -0.343 55.632 56.048 -0.122 0.000 1.207 125 H CB 2.859 32.477 29.762 -0.241 0.000 1.466 125 H HN -0.167 nan 8.280 nan 0.000 0.493 126 V N 3.574 123.403 119.914 -0.142 0.000 2.720 126 V HA -0.206 3.971 4.120 0.095 0.000 0.256 126 V C 1.194 177.122 176.094 -0.277 0.000 1.082 126 V CA 1.853 64.047 62.300 -0.177 0.000 1.101 126 V CB -0.234 31.515 31.823 -0.123 0.000 0.693 126 V HN 0.638 nan 8.190 nan 0.000 0.479 127 E N 0.024 119.959 120.200 -0.443 0.000 2.347 127 E HA -0.164 4.243 4.350 0.095 0.000 0.196 127 E C 1.912 178.169 176.600 -0.571 0.000 1.008 127 E CA 0.952 57.030 56.400 -0.536 0.000 0.852 127 E CB -0.118 29.170 29.700 -0.687 0.000 0.783 127 E HN 0.763 nan 8.360 nan 0.000 0.505 128 E N 1.406 121.237 120.200 -0.615 0.000 2.047 128 E HA -0.181 4.226 4.350 0.095 0.000 0.191 128 E C 1.380 177.808 176.600 -0.286 0.000 0.987 128 E CA 1.474 57.733 56.400 -0.235 0.000 0.799 128 E CB 0.025 29.675 29.700 -0.083 0.000 0.752 128 E HN 0.311 nan 8.360 nan 0.000 0.449 129 E N -0.669 119.277 120.200 -0.422 0.000 2.299 129 E HA 0.066 4.472 4.350 0.095 0.000 0.193 129 E C 0.413 176.839 176.600 -0.290 0.000 0.998 129 E CA 0.608 56.647 56.400 -0.602 0.000 0.851 129 E CB 0.194 29.552 29.700 -0.569 0.000 0.795 129 E HN 0.236 nan 8.360 nan 0.000 0.492 130 G N 2.519 111.213 108.800 -0.177 0.000 3.058 130 G HA2 0.216 4.232 3.960 0.095 0.000 0.316 130 G HA3 0.216 4.232 3.960 0.095 0.000 0.316 130 G C -0.376 174.442 174.900 -0.138 0.000 0.951 130 G CA -0.361 44.629 45.100 -0.185 0.000 1.535 130 G HN 0.022 nan 8.290 nan 0.000 0.500 131 K N 0.559 120.870 120.400 -0.147 0.000 2.522 131 K HA 0.917 5.294 4.320 0.095 0.000 0.275 131 K C -0.076 176.454 176.600 -0.117 0.000 1.006 131 K CA -0.657 55.565 56.287 -0.109 0.000 0.890 131 K CB 1.961 34.411 32.500 -0.083 0.000 1.475 131 K HN 0.539 nan 8.250 nan 0.000 0.441 132 G N 0.108 108.855 108.800 -0.089 0.000 2.498 132 G HA2 0.272 4.288 3.960 0.095 0.000 0.181 132 G HA3 0.272 4.288 3.960 0.095 0.000 0.181 132 G C -1.789 173.074 174.900 -0.062 0.000 1.169 132 G CA -0.492 44.559 45.100 -0.082 0.000 0.992 132 G HN 0.790 nan 8.290 nan 0.000 0.490 142 A N 1.131 123.917 122.820 -0.056 0.000 2.325 142 A HA 0.582 4.959 4.320 0.095 0.000 0.333 142 A C -0.748 176.809 177.584 -0.044 0.000 1.155 142 A CA -0.393 51.609 52.037 -0.059 0.000 0.814 142 A CB 1.280 20.228 19.000 -0.087 0.000 1.206 142 A HN 0.219 nan 8.150 nan 0.000 0.482 143 E N 2.040 122.219 120.200 -0.035 0.000 2.259 143 E HA 0.391 4.798 4.350 0.095 0.000 0.281 143 E C -1.786 174.804 176.600 -0.017 0.000 1.027 143 E CA -1.851 54.535 56.400 -0.022 0.000 0.838 143 E CB 1.033 30.724 29.700 -0.015 0.000 1.066 143 E HN 0.322 nan 8.360 nan 0.000 0.401 144 P HA -0.217 nan 4.420 nan 0.000 0.215 144 P C 0.718 178.019 177.300 0.002 0.000 1.153 144 P CA 1.654 64.750 63.100 -0.006 0.000 0.853 144 P CB 0.098 31.795 31.700 -0.006 0.000 0.788 145 A N 0.409 123.230 122.820 0.002 0.000 1.908 145 A HA -0.237 4.139 4.320 0.095 0.000 0.218 145 A C 2.176 179.770 177.584 0.017 0.000 1.181 145 A CA 1.904 53.945 52.037 0.007 0.000 0.627 145 A CB -1.084 17.919 19.000 0.005 0.000 0.818 145 A HN 0.160 nan 8.150 nan 0.000 0.445 146 K N -0.660 119.749 120.400 0.016 0.000 2.097 146 K HA -0.003 4.374 4.320 0.095 0.000 0.205 146 K C 1.848 178.481 176.600 0.054 0.000 1.050 146 K CA 1.274 57.580 56.287 0.031 0.000 0.938 146 K CB -0.353 32.156 32.500 0.014 0.000 0.718 146 K HN 0.552 nan 8.250 nan 0.000 0.442 147 I N 1.469 122.057 120.570 0.029 0.000 2.163 147 I HA -0.300 3.927 4.170 0.095 0.000 0.243 147 I C 2.712 178.888 176.117 0.100 0.000 1.085 147 I CA 1.356 62.686 61.300 0.051 0.000 1.347 147 I CB -0.299 37.706 38.000 0.009 0.000 1.044 147 I HN 0.282 nan 8.210 nan 0.000 0.408 148 E N 1.392 121.624 120.200 0.053 0.000 2.058 148 E HA -0.290 4.117 4.350 0.095 0.000 0.194 148 E C 2.258 178.881 176.600 0.038 0.000 0.997 148 E CA 1.644 58.065 56.400 0.035 0.000 0.801 148 E CB -0.044 29.665 29.700 0.015 0.000 0.746 148 E HN 0.502 nan 8.360 nan 0.000 0.450 149 A N 0.667 123.518 122.820 0.051 0.000 1.902 149 A HA -0.169 4.207 4.320 0.095 0.000 0.217 149 A C 2.046 179.665 177.584 0.058 0.000 1.181 149 A CA 1.284 53.346 52.037 0.042 0.000 0.623 149 A CB -0.975 18.053 19.000 0.047 0.000 0.818 149 A HN 0.518 nan 8.150 nan 0.000 0.443 150 F N 0.555 120.471 119.950 -0.057 0.000 2.095 150 F HA -0.231 4.356 4.527 0.099 0.000 0.298 150 F C 2.515 178.268 175.800 -0.079 0.000 1.104 150 F CA 2.052 60.002 58.000 -0.084 0.000 1.232 150 F CB -0.089 38.865 39.000 -0.077 0.000 0.987 150 F HN 0.118 nan 8.300 nan 0.000 0.475 151 R N 0.142 120.636 120.500 -0.010 0.000 2.081 151 R HA -0.129 4.268 4.340 0.095 0.000 0.235 151 R C 2.476 178.686 176.300 -0.149 0.000 1.131 151 R CA 1.176 57.210 56.100 -0.111 0.000 0.960 151 R CB -0.867 29.422 30.300 -0.019 0.000 0.856 151 R HN 0.397 nan 8.270 nan 0.000 0.436 152 A N 0.448 123.210 122.820 -0.096 0.000 1.908 152 A HA -0.220 4.157 4.320 0.095 0.000 0.218 152 A C 2.216 179.727 177.584 -0.121 0.000 1.181 152 A CA 1.961 53.944 52.037 -0.090 0.000 0.627 152 A CB -0.727 18.241 19.000 -0.054 0.000 0.818 152 A HN 0.313 nan 8.150 nan 0.000 0.445 153 S N -0.412 115.195 115.700 -0.155 0.000 2.353 153 S HA -0.132 4.395 4.470 0.095 0.000 0.222 153 S C 1.959 176.429 174.600 -0.217 0.000 1.035 153 S CA 1.540 59.634 58.200 -0.177 0.000 1.025 153 S CB -0.548 62.532 63.200 -0.201 0.000 0.902 153 S HN 0.488 nan 8.310 nan 0.000 0.440 154 L N 1.066 122.093 121.223 -0.327 0.000 2.043 154 L HA -0.134 4.262 4.340 0.095 0.000 0.212 154 L C 2.681 179.453 176.870 -0.162 0.000 1.075 154 L CA 1.561 56.234 54.840 -0.279 0.000 0.752 154 L CB -0.800 41.051 42.059 -0.347 0.000 0.891 154 L HN 0.317 nan 8.230 nan 0.000 0.432 155 S N -0.492 115.115 115.700 -0.154 0.000 2.419 155 S HA -0.181 4.346 4.470 0.095 0.000 0.233 155 S C 1.910 176.465 174.600 -0.074 0.000 1.016 155 S CA 1.201 59.335 58.200 -0.110 0.000 0.974 155 S CB -0.134 62.999 63.200 -0.113 0.000 0.786 155 S HN 0.263 nan 8.310 nan 0.000 0.492 156 K N 1.309 121.661 120.400 -0.080 0.000 2.283 156 K HA 0.164 4.541 4.320 0.095 0.000 0.202 156 K C 1.452 178.023 176.600 -0.048 0.000 1.048 156 K CA 0.544 56.795 56.287 -0.059 0.000 0.948 156 K CB -0.250 32.214 32.500 -0.061 0.000 0.742 156 K HN 0.337 nan 8.250 nan 0.000 0.458 157 L N -0.733 120.456 121.223 -0.055 0.000 2.552 157 L HA 0.109 4.506 4.340 0.095 0.000 0.227 157 L C 0.983 177.841 176.870 -0.020 0.000 1.146 157 L CA 0.067 54.881 54.840 -0.043 0.000 0.858 157 L CB -0.216 41.809 42.059 -0.057 0.000 0.969 157 L HN 0.117 nan 8.230 nan 0.000 0.451 158 G N -1.658 107.136 108.800 -0.010 0.000 2.690 158 G HA2 0.307 4.323 3.960 0.095 0.000 0.291 158 G HA3 0.307 4.323 3.960 0.095 0.000 0.291 158 G C -0.645 174.260 174.900 0.008 0.000 1.403 158 G CA -0.378 44.726 45.100 0.007 0.000 0.864 158 G HN -0.179 nan 8.290 nan 0.000 0.480 159 D N -1.062 119.346 120.400 0.012 0.000 2.277 159 D HA 0.070 4.766 4.640 0.095 0.000 0.209 159 D C 1.359 177.674 176.300 0.026 0.000 0.970 159 D CA 1.182 55.189 54.000 0.012 0.000 0.874 159 D CB 1.001 41.806 40.800 0.008 0.000 0.982 159 D HN 0.448 nan 8.370 nan 0.000 0.504 160 V N -2.038 117.900 119.914 0.040 0.000 3.040 160 V HA 0.638 4.815 4.120 0.095 0.000 0.312 160 V C -1.345 174.814 176.094 0.108 0.000 1.115 160 V CA -1.138 61.200 62.300 0.062 0.000 0.998 160 V CB 2.406 34.254 31.823 0.042 0.000 1.042 160 V HN 0.020 nan 8.190 nan 0.000 0.433 161 Y N 1.624 121.907 120.300 -0.028 0.000 2.425 161 Y HA 0.837 5.444 4.550 0.094 0.000 0.344 161 Y C -1.127 174.749 175.900 -0.040 0.000 0.969 161 Y CA -0.846 57.232 58.100 -0.036 0.000 1.052 161 Y CB 2.222 40.660 38.460 -0.036 0.000 1.215 161 Y HN 0.685 nan 8.280 nan 0.000 0.451 162 V N 5.982 125.526 119.914 -0.617 0.000 2.588 162 V HA 0.348 4.525 4.120 0.095 0.000 0.304 162 V C -0.983 174.602 176.094 -0.849 0.000 1.042 162 V CA -1.030 60.933 62.300 -0.562 0.000 0.877 162 V CB 1.779 33.406 31.823 -0.327 0.000 0.996 162 V HN 0.796 nan 8.190 nan 0.000 0.425 163 N N 2.761 121.109 118.700 -0.587 0.000 2.501 163 N HA 0.295 5.092 4.740 0.095 0.000 0.245 163 N C -0.394 175.010 175.510 -0.177 0.000 0.974 163 N CA -0.160 52.667 53.050 -0.372 0.000 0.941 163 N CB 1.715 40.113 38.487 -0.150 0.000 1.122 163 N HN 0.676 nan 8.380 nan 0.000 0.507 164 D N 1.872 122.179 120.400 -0.155 0.000 2.440 164 D HA 0.242 4.939 4.640 0.095 0.000 0.216 164 D C 0.047 176.356 176.300 0.015 0.000 1.150 164 D CA -0.070 53.894 54.000 -0.061 0.000 0.832 164 D CB 0.295 41.045 40.800 -0.084 0.000 0.992 164 D HN 0.553 nan 8.370 nan 0.000 0.502 165 A N 0.640 123.464 122.820 0.006 0.000 3.063 165 A HA 0.110 4.487 4.320 0.095 0.000 0.263 165 A C 1.050 178.709 177.584 0.126 0.000 1.736 165 A CA -0.443 51.624 52.037 0.051 0.000 1.408 165 A CB -1.265 17.747 19.000 0.019 0.000 1.108 165 A HN 0.275 nan 8.150 nan 0.000 0.621 166 F N 1.527 121.506 119.950 0.047 0.000 2.161 166 F HA -0.107 4.474 4.527 0.091 0.000 0.300 166 F C 2.009 177.857 175.800 0.081 0.000 1.089 166 F CA 2.132 60.172 58.000 0.066 0.000 1.282 166 F CB -0.332 38.719 39.000 0.084 0.000 1.010 166 F HN 0.409 nan 8.300 nan 0.000 0.485 167 G N -1.621 107.209 108.800 0.050 0.000 2.498 167 G HA2 -0.157 3.860 3.960 0.095 0.000 0.219 167 G HA3 -0.157 3.860 3.960 0.095 0.000 0.219 167 G C 1.260 176.192 174.900 0.053 0.000 1.119 167 G CA 1.304 46.395 45.100 -0.015 0.000 0.766 167 G HN 0.420 nan 8.290 nan 0.000 0.552 168 T N 0.179 114.779 114.554 0.077 0.000 3.044 168 T HA 0.437 4.844 4.350 0.095 0.000 0.260 168 T C 2.300 177.010 174.700 0.016 0.000 1.019 168 T CA 0.366 62.523 62.100 0.095 0.000 0.921 168 T CB 0.711 69.657 68.868 0.129 0.000 1.053 168 T HN 0.276 nan 8.240 nan 0.000 0.533 169 A N 2.277 125.099 122.820 0.002 0.000 2.070 169 A HA -0.153 4.224 4.320 0.095 0.000 0.220 169 A C 1.999 179.578 177.584 -0.009 0.000 1.159 169 A CA 1.279 53.296 52.037 -0.033 0.000 0.656 169 A CB -0.673 18.276 19.000 -0.085 0.000 0.800 169 A HN 0.724 nan 8.150 nan 0.000 0.453 170 H N -0.777 118.161 119.070 -0.220 0.000 2.559 170 H HA 0.110 4.722 4.556 0.094 0.000 0.273 170 H C -0.168 175.034 175.328 -0.210 0.000 1.000 170 H CA 0.379 56.313 56.048 -0.189 0.000 1.195 170 H CB -0.287 29.365 29.762 -0.182 0.000 1.368 170 H HN 0.176 nan 8.280 nan 0.000 0.592 171 R N 1.288 121.500 120.500 -0.479 0.000 2.229 171 R HA 0.461 4.858 4.340 0.095 0.000 0.332 171 R C -0.210 175.798 176.300 -0.487 0.000 0.989 171 R CA -0.185 55.481 56.100 -0.723 0.000 0.842 171 R CB 1.180 30.736 30.300 -1.241 0.000 1.119 171 R HN 0.276 nan 8.270 nan 0.000 0.456 172 A N 4.789 127.428 122.820 -0.301 0.000 3.074 172 A HA 0.130 4.506 4.320 0.095 0.000 0.251 172 A C -0.139 177.461 177.584 0.026 0.000 1.695 172 A CA -0.138 51.837 52.037 -0.103 0.000 1.343 172 A CB -0.767 18.208 19.000 -0.042 0.000 1.078 172 A HN 0.703 nan 8.150 nan 0.000 0.644 173 H N -0.686 118.352 119.070 -0.053 0.000 2.517 173 H HA 0.239 4.851 4.556 0.092 0.000 0.346 173 H C 1.229 176.566 175.328 0.014 0.000 1.222 173 H CA -0.619 55.408 56.048 -0.035 0.000 1.314 173 H CB 1.249 30.974 29.762 -0.062 0.000 1.609 173 H HN 0.424 nan 8.280 nan 0.000 0.571 174 S N 0.497 116.310 115.700 0.189 0.000 2.374 174 S HA -0.235 4.292 4.470 0.095 0.000 0.227 174 S C 2.212 176.882 174.600 0.118 0.000 1.037 174 S CA 1.758 60.059 58.200 0.168 0.000 1.024 174 S CB -0.330 63.065 63.200 0.325 0.000 0.861 174 S HN 0.763 nan 8.310 nan 0.000 0.456 175 S N 0.527 116.324 115.700 0.162 0.000 2.481 175 S HA 0.107 4.634 4.470 0.095 0.000 0.231 175 S C 1.622 176.311 174.600 0.149 0.000 0.996 175 S CA 0.618 58.890 58.200 0.120 0.000 0.942 175 S CB -0.206 63.084 63.200 0.151 0.000 0.768 175 S HN 0.278 nan 8.310 nan 0.000 0.520 176 M N 1.191 120.866 119.600 0.125 0.000 2.545 176 M HA 0.267 4.803 4.480 0.095 0.000 0.264 176 M C 1.890 178.236 176.300 0.078 0.000 1.155 176 M CA 0.870 56.247 55.300 0.127 0.000 1.162 176 M CB -0.123 32.506 32.600 0.048 0.000 1.330 176 M HN 0.458 nan 8.290 nan 0.000 0.479 177 V N -4.324 115.602 119.914 0.020 0.000 3.398 177 V HA 0.535 4.712 4.120 0.095 0.000 0.298 177 V C 1.150 177.206 176.094 -0.064 0.000 1.496 177 V CA 0.619 62.909 62.300 -0.017 0.000 1.044 177 V CB -0.098 31.723 31.823 -0.004 0.000 0.880 177 V HN 0.304 nan 8.190 nan 0.000 0.443 178 G N 0.311 109.063 108.800 -0.080 0.000 3.651 178 G HA2 0.394 4.411 3.960 0.095 0.000 0.279 178 G HA3 0.394 4.411 3.960 0.095 0.000 0.279 178 G C 0.083 174.886 174.900 -0.162 0.000 1.024 178 G CA 0.102 45.151 45.100 -0.086 0.000 0.813 178 G HN 0.298 nan 8.290 nan 0.000 0.518 179 V N 1.853 121.579 119.914 -0.314 0.000 2.455 179 V HA 0.181 4.358 4.120 0.095 0.000 0.273 179 V C -0.067 175.831 176.094 -0.328 0.000 1.045 179 V CA -0.766 61.290 62.300 -0.405 0.000 0.976 179 V CB 1.262 32.608 31.823 -0.796 0.000 0.993 179 V HN 0.264 nan 8.190 nan 0.000 0.475 180 N N 6.359 124.937 118.700 -0.202 0.000 2.868 180 N HA 0.366 5.163 4.740 0.095 0.000 0.252 180 N C -0.969 174.476 175.510 -0.108 0.000 1.130 180 N CA 0.070 53.039 53.050 -0.134 0.000 1.026 180 N CB -0.133 38.299 38.487 -0.091 0.000 1.335 180 N HN 0.623 nan 8.380 nan 0.000 0.516 181 L N 2.381 123.540 121.223 -0.108 0.000 2.354 181 L HA 0.565 4.962 4.340 0.095 0.000 0.264 181 L C -1.247 175.609 176.870 -0.024 0.000 1.008 181 L CA -1.828 52.984 54.840 -0.047 0.000 0.819 181 L CB 2.552 44.604 42.059 -0.012 0.000 1.339 181 L HN 0.183 nan 8.230 nan 0.000 0.420 182 P HA -0.037 nan 4.420 nan 0.000 0.237 182 P C -0.386 176.925 177.300 0.018 0.000 1.178 182 P CA 0.786 63.888 63.100 0.002 0.000 0.766 182 P CB 0.496 32.197 31.700 0.003 0.000 0.876 183 Q N 0.314 120.135 119.800 0.036 0.000 2.303 183 Q HA 0.364 4.761 4.340 0.095 0.000 0.267 183 Q C -0.731 175.329 176.000 0.099 0.000 1.011 183 Q CA -0.389 55.446 55.803 0.053 0.000 0.740 183 Q CB 2.285 31.050 28.738 0.044 0.000 1.250 183 Q HN 0.030 nan 8.270 nan 0.000 0.458 184 K N 1.553 122.022 120.400 0.115 0.000 2.507 184 K HA 0.661 5.038 4.320 0.095 0.000 0.253 184 K C -1.119 175.561 176.600 0.132 0.000 0.969 184 K CA -0.326 56.097 56.287 0.228 0.000 0.908 184 K CB 1.808 34.441 32.500 0.221 0.000 1.127 184 K HN 0.508 nan 8.250 nan 0.000 0.437 185 A N 1.881 124.737 122.820 0.060 0.000 2.337 185 A HA 0.740 5.116 4.320 0.095 0.000 0.329 185 A C 0.072 177.612 177.584 -0.073 0.000 1.146 185 A CA -0.717 51.312 52.037 -0.014 0.000 0.800 185 A CB 1.215 20.188 19.000 -0.045 0.000 1.220 185 A HN 0.709 nan 8.150 nan 0.000 0.472 186 G N 0.724 109.495 108.800 -0.048 0.000 2.403 186 G HA2 0.489 4.506 3.960 0.095 0.000 0.259 186 G HA3 0.489 4.506 3.960 0.095 0.000 0.259 186 G C 0.482 175.303 174.900 -0.133 0.000 1.244 186 G CA 0.331 45.396 45.100 -0.058 0.000 0.849 186 G HN 1.088 nan 8.290 nan 0.000 0.532 187 G N 0.085 108.785 108.800 -0.167 0.000 2.563 187 G HA2 0.386 4.402 3.960 0.095 0.000 0.283 187 G HA3 0.386 4.402 3.960 0.095 0.000 0.283 187 G C 0.501 175.319 174.900 -0.136 0.000 1.309 187 G CA -0.527 44.398 45.100 -0.291 0.000 1.022 187 G HN 0.377 nan 8.290 nan 0.000 0.501 188 F N -0.783 119.113 119.950 -0.090 0.000 2.259 188 F HA 0.066 4.653 4.527 0.101 0.000 0.298 188 F C 2.365 178.135 175.800 -0.050 0.000 1.088 188 F CA 0.042 57.989 58.000 -0.088 0.000 1.358 188 F CB -0.706 38.229 39.000 -0.108 0.000 1.040 188 F HN 0.242 nan 8.300 nan 0.000 0.505 189 L N -0.270 121.036 121.223 0.138 0.000 2.056 189 L HA -0.152 4.245 4.340 0.095 0.000 0.207 189 L C 2.374 179.266 176.870 0.035 0.000 1.078 189 L CA 1.526 56.413 54.840 0.079 0.000 0.749 189 L CB -0.810 41.303 42.059 0.090 0.000 0.901 189 L HN 0.143 nan 8.230 nan 0.000 0.433 190 M N -0.144 119.500 119.600 0.073 0.000 2.080 190 M HA -0.260 4.277 4.480 0.095 0.000 0.260 190 M C 2.312 178.637 176.300 0.042 0.000 1.068 190 M CA 2.071 57.435 55.300 0.105 0.000 1.109 190 M CB -0.489 32.181 32.600 0.116 0.000 1.342 190 M HN 0.280 nan 8.290 nan 0.000 0.405 191 K N -0.150 120.284 120.400 0.057 0.000 2.009 191 K HA -0.269 4.108 4.320 0.095 0.000 0.210 191 K C 2.201 178.809 176.600 0.014 0.000 1.049 191 K CA 2.059 58.378 56.287 0.053 0.000 0.929 191 K CB -0.387 32.170 32.500 0.096 0.000 0.714 191 K HN 0.445 nan 8.250 nan 0.000 0.440 192 K N 0.511 120.915 120.400 0.007 0.000 2.032 192 K HA -0.198 4.179 4.320 0.095 0.000 0.209 192 K C 1.838 178.411 176.600 -0.046 0.000 1.048 192 K CA 1.828 58.109 56.287 -0.011 0.000 0.927 192 K CB -0.049 32.450 32.500 -0.000 0.000 0.712 192 K HN 0.192 nan 8.250 nan 0.000 0.441 193 E N 0.852 120.951 120.200 -0.168 0.000 2.051 193 E HA -0.184 4.222 4.350 0.095 0.000 0.192 193 E C 2.270 178.796 176.600 -0.123 0.000 0.991 193 E CA 1.188 57.380 56.400 -0.347 0.000 0.799 193 E CB -0.203 28.751 29.700 -1.243 0.000 0.748 193 E HN 0.393 nan 8.360 nan 0.000 0.449 194 L N 1.278 122.451 121.223 -0.083 0.000 2.056 194 L HA -0.179 4.218 4.340 0.095 0.000 0.207 194 L C 2.181 179.115 176.870 0.106 0.000 1.078 194 L CA 0.835 55.744 54.840 0.115 0.000 0.749 194 L CB -0.433 41.701 42.059 0.126 0.000 0.901 194 L HN 0.063 nan 8.230 nan 0.000 0.433 195 N N -0.592 118.133 118.700 0.042 0.000 2.104 195 N HA -0.252 4.545 4.740 0.095 0.000 0.190 195 N C 1.696 177.182 175.510 -0.040 0.000 1.024 195 N CA 1.370 54.424 53.050 0.006 0.000 0.853 195 N CB -0.449 38.033 38.487 -0.008 0.000 1.008 195 N HN 0.335 nan 8.380 nan 0.000 0.424 196 Y N 0.450 120.644 120.300 -0.176 0.000 2.114 196 Y HA -0.186 4.421 4.550 0.095 0.000 0.284 196 Y C 1.984 177.675 175.900 -0.348 0.000 1.143 196 Y CA 1.582 59.467 58.100 -0.358 0.000 1.135 196 Y CB -0.589 37.462 38.460 -0.682 0.000 0.980 196 Y HN -0.099 nan 8.280 nan 0.000 0.499 197 F N 0.143 120.084 119.950 -0.014 0.000 2.161 197 F HA -0.211 4.372 4.527 0.093 0.000 0.300 197 F C 2.610 178.363 175.800 -0.079 0.000 1.089 197 F CA 1.346 59.340 58.000 -0.009 0.000 1.282 197 F CB -1.226 37.848 39.000 0.123 0.000 1.010 197 F HN 0.189 nan 8.300 nan 0.000 0.485 198 A N 0.159 123.040 122.820 0.101 0.000 1.892 198 A HA -0.276 4.101 4.320 0.095 0.000 0.218 198 A C 2.285 179.830 177.584 -0.065 0.000 1.188 198 A CA 2.167 54.220 52.037 0.027 0.000 0.631 198 A CB -0.707 18.302 19.000 0.015 0.000 0.822 198 A HN 0.363 nan 8.150 nan 0.000 0.447 199 K N -0.709 119.587 120.400 -0.173 0.000 2.025 199 K HA -0.024 4.352 4.320 0.095 0.000 0.207 199 K C 2.352 178.781 176.600 -0.285 0.000 1.049 199 K CA 1.140 57.282 56.287 -0.241 0.000 0.933 199 K CB -0.343 31.960 32.500 -0.328 0.000 0.714 199 K HN 0.441 nan 8.250 nan 0.000 0.438 200 A N 1.131 123.702 122.820 -0.415 0.000 1.969 200 A HA -0.078 4.299 4.320 0.095 0.000 0.218 200 A C 1.959 179.418 177.584 -0.208 0.000 1.169 200 A CA 1.209 53.020 52.037 -0.376 0.000 0.635 200 A CB -0.377 18.334 19.000 -0.481 0.000 0.810 200 A HN 0.170 nan 8.150 nan 0.000 0.445 201 L N -1.202 119.978 121.223 -0.072 0.000 2.529 201 L HA 0.042 4.439 4.340 0.095 0.000 0.223 201 L C 2.244 179.110 176.870 -0.007 0.000 1.113 201 L CA 0.517 55.369 54.840 0.020 0.000 0.861 201 L CB -0.108 42.048 42.059 0.161 0.000 1.012 201 L HN 0.354 nan 8.230 nan 0.000 0.461 202 E N 1.811 121.983 120.200 -0.046 0.000 2.023 202 E HA -0.172 4.235 4.350 0.095 0.000 0.196 202 E C 0.811 177.386 176.600 -0.042 0.000 1.003 202 E CA 1.639 58.016 56.400 -0.038 0.000 0.809 202 E CB 0.115 29.780 29.700 -0.058 0.000 0.755 202 E HN 0.313 nan 8.360 nan 0.000 0.449 203 S N -0.106 115.547 115.700 -0.078 0.000 2.293 203 S HA 0.491 5.018 4.470 0.095 0.000 0.154 203 S C -2.740 171.785 174.600 -0.126 0.000 1.602 203 S CA -1.496 56.661 58.200 -0.073 0.000 1.260 203 S CB 1.054 64.219 63.200 -0.059 0.000 1.270 203 S HN -0.068 nan 8.310 nan 0.000 0.416 204 P HA 0.195 nan 4.420 nan 0.000 0.268 204 P C 0.041 177.200 177.300 -0.235 0.000 1.208 204 P CA 0.006 62.895 63.100 -0.353 0.000 0.777 204 P CB 0.447 31.723 31.700 -0.707 0.000 0.875 205 E N 2.178 122.233 120.200 -0.240 0.000 2.398 205 E HA 0.142 4.549 4.350 0.095 0.000 0.263 205 E C 0.169 176.724 176.600 -0.076 0.000 1.046 205 E CA 0.404 56.727 56.400 -0.127 0.000 0.908 205 E CB 0.514 30.152 29.700 -0.103 0.000 0.963 205 E HN 0.333 nan 8.360 nan 0.000 0.431 206 R N 2.007 122.499 120.500 -0.012 0.000 2.744 206 R HA 0.387 4.783 4.340 0.095 0.000 0.279 206 R C -2.374 173.949 176.300 0.038 0.000 0.977 206 R CA -1.967 54.159 56.100 0.044 0.000 0.906 206 R CB 1.548 31.878 30.300 0.050 0.000 1.197 206 R HN 0.235 nan 8.270 nan 0.000 0.463 207 P HA -0.032 nan 4.420 nan 0.000 0.268 207 P C -1.064 176.338 177.300 0.170 0.000 1.204 207 P CA 0.031 63.186 63.100 0.092 0.000 0.768 207 P CB 0.306 32.041 31.700 0.059 0.000 0.842 208 F N 5.214 125.166 119.950 0.003 0.000 2.361 208 F HA 0.415 4.998 4.527 0.094 0.000 0.364 208 F C -0.894 174.909 175.800 0.004 0.000 1.120 208 F CA -1.913 56.093 58.000 0.011 0.000 1.102 208 F CB 0.137 39.148 39.000 0.017 0.000 1.183 208 F HN 0.063 nan 8.300 nan 0.000 0.476 209 L N 6.485 127.829 121.223 0.202 0.000 2.282 209 L HA 0.789 5.186 4.340 0.095 0.000 0.288 209 L C -0.795 176.003 176.870 -0.120 0.000 1.033 209 L CA -0.263 54.561 54.840 -0.027 0.000 0.807 209 L CB 1.093 43.151 42.059 -0.002 0.000 1.209 209 L HN 0.663 nan 8.230 nan 0.000 0.423 210 A N 6.507 129.186 122.820 -0.236 0.000 2.290 210 A HA 0.731 5.107 4.320 0.095 0.000 0.310 210 A C -0.554 176.945 177.584 -0.142 0.000 1.202 210 A CA -0.477 51.453 52.037 -0.179 0.000 0.837 210 A CB 0.233 19.095 19.000 -0.230 0.000 1.139 210 A HN 0.725 nan 8.150 nan 0.000 0.509 211 I N 2.901 123.417 120.570 -0.090 0.000 2.382 211 I HA 0.327 4.554 4.170 0.095 0.000 0.286 211 I C -1.004 175.112 176.117 -0.001 0.000 1.002 211 I CA -0.587 60.603 61.300 -0.183 0.000 1.135 211 I CB 1.619 39.334 38.000 -0.474 0.000 1.288 211 I HN 0.497 nan 8.210 nan 0.000 0.448 212 L N 6.881 128.068 121.223 -0.060 0.000 2.343 212 L HA 0.854 5.251 4.340 0.095 0.000 0.278 212 L C -0.113 176.764 176.870 0.012 0.000 0.996 212 L CA 0.313 55.161 54.840 0.014 0.000 0.831 212 L CB 1.204 43.242 42.059 -0.035 0.000 1.232 212 L HN 0.657 nan 8.230 nan 0.000 0.413 213 G N 2.020 110.887 108.800 0.112 0.000 3.291 213 G HA2 0.754 4.771 3.960 0.095 0.000 0.173 213 G HA3 0.754 4.771 3.960 0.095 0.000 0.173 213 G C 0.023 175.004 174.900 0.136 0.000 1.099 213 G CA -0.184 44.990 45.100 0.123 0.000 0.794 213 G HN 1.300 nan 8.290 nan 0.000 0.651 214 G N -1.542 107.357 108.800 0.165 0.000 2.632 214 G HA2 0.366 4.383 3.960 0.095 0.000 0.224 214 G HA3 0.366 4.383 3.960 0.095 0.000 0.224 214 G C 0.654 175.637 174.900 0.139 0.000 1.341 214 G CA 0.893 46.080 45.100 0.145 0.000 0.880 214 G HN 1.955 nan 8.290 nan 0.000 0.566 215 A N -1.042 121.846 122.820 0.113 0.000 2.508 215 A HA 0.525 4.902 4.320 0.095 0.000 0.250 215 A C 1.029 178.655 177.584 0.070 0.000 1.208 215 A CA 0.962 53.056 52.037 0.094 0.000 0.960 215 A CB 0.268 19.314 19.000 0.076 0.000 1.099 215 A HN 0.496 nan 8.150 nan 0.000 0.542 216 K N 1.185 121.627 120.400 0.070 0.000 2.502 216 K HA 0.295 4.672 4.320 0.095 0.000 0.244 216 K C 0.615 177.246 176.600 0.051 0.000 1.249 216 K CA -0.266 56.054 56.287 0.055 0.000 1.193 216 K CB 0.419 32.955 32.500 0.060 0.000 1.674 216 K HN 0.196 nan 8.250 nan 0.000 0.302 217 V N 0.798 120.742 119.914 0.049 0.000 2.270 217 V HA -0.280 3.897 4.120 0.095 0.000 0.245 217 V C 2.371 178.475 176.094 0.016 0.000 1.043 217 V CA 2.201 64.530 62.300 0.048 0.000 1.014 217 V CB -0.467 31.388 31.823 0.054 0.000 0.645 217 V HN 0.665 nan 8.190 nan 0.000 0.447 218 A N 0.191 123.007 122.820 -0.007 0.000 1.892 218 A HA -0.311 4.066 4.320 0.095 0.000 0.218 218 A C 1.985 179.563 177.584 -0.010 0.000 1.188 218 A CA 2.446 54.467 52.037 -0.027 0.000 0.631 218 A CB -0.725 18.258 19.000 -0.029 0.000 0.822 218 A HN 0.559 nan 8.150 nan 0.000 0.447 219 D N -0.682 119.723 120.400 0.008 0.000 2.084 219 D HA -0.064 4.633 4.640 0.095 0.000 0.196 219 D C 1.987 178.303 176.300 0.027 0.000 0.985 219 D CA 1.461 55.472 54.000 0.019 0.000 0.826 219 D CB -0.245 40.576 40.800 0.035 0.000 0.978 219 D HN 0.498 nan 8.370 nan 0.000 0.456 220 K N 0.098 120.520 120.400 0.037 0.000 2.305 220 K HA 0.131 4.508 4.320 0.095 0.000 0.199 220 K C 2.133 178.763 176.600 0.051 0.000 1.047 220 K CA -0.104 56.207 56.287 0.041 0.000 0.976 220 K CB 0.256 32.783 32.500 0.044 0.000 0.765 220 K HN 0.077 nan 8.250 nan 0.000 0.474 221 I N 1.575 122.182 120.570 0.063 0.000 2.335 221 I HA -0.299 3.927 4.170 0.095 0.000 0.251 221 I C 1.587 177.735 176.117 0.052 0.000 1.129 221 I CA 1.314 62.666 61.300 0.088 0.000 1.402 221 I CB 0.187 38.220 38.000 0.056 0.000 1.069 221 I HN 0.212 nan 8.210 nan 0.000 0.424 222 Q N 0.029 119.842 119.800 0.022 0.000 2.482 222 Q HA 0.014 4.411 4.340 0.095 0.000 0.209 222 Q C 1.871 177.880 176.000 0.014 0.000 0.961 222 Q CA 0.723 56.532 55.803 0.010 0.000 0.945 222 Q CB 0.205 28.943 28.738 -0.001 0.000 1.012 222 Q HN 0.575 nan 8.270 nan 0.000 0.515 223 L N -0.803 120.432 121.223 0.020 0.000 2.477 223 L HA 0.097 4.493 4.340 0.095 0.000 0.220 223 L C 1.938 178.813 176.870 0.008 0.000 1.106 223 L CA 0.128 54.973 54.840 0.008 0.000 0.851 223 L CB -0.119 41.940 42.059 -0.001 0.000 0.994 223 L HN 0.118 nan 8.230 nan 0.000 0.462 224 I N 0.530 121.117 120.570 0.028 0.000 2.315 224 I HA -0.279 3.948 4.170 0.095 0.000 0.248 224 I C 2.353 178.482 176.117 0.020 0.000 1.117 224 I CA 1.182 62.499 61.300 0.029 0.000 1.404 224 I CB -0.347 37.703 38.000 0.084 0.000 1.071 224 I HN 0.342 nan 8.210 nan 0.000 0.419 225 N N 1.743 120.459 118.700 0.027 0.000 2.021 225 N HA -0.269 4.528 4.740 0.095 0.000 0.198 225 N C 1.444 176.958 175.510 0.007 0.000 1.041 225 N CA 2.330 55.391 53.050 0.019 0.000 0.862 225 N CB -0.392 38.103 38.487 0.014 0.000 1.048 225 N HN 0.354 nan 8.380 nan 0.000 0.427 226 N N -0.997 117.705 118.700 0.002 0.000 2.244 226 N HA -0.010 4.787 4.740 0.095 0.000 0.183 226 N C 1.652 177.157 175.510 -0.009 0.000 1.016 226 N CA 0.858 53.907 53.050 -0.001 0.000 0.866 226 N CB -0.076 38.410 38.487 -0.001 0.000 0.980 226 N HN 0.315 nan 8.380 nan 0.000 0.430 227 M N 0.408 119.996 119.600 -0.021 0.000 2.279 227 M HA -0.089 4.448 4.480 0.095 0.000 0.264 227 M C 1.455 177.721 176.300 -0.057 0.000 1.062 227 M CA 1.081 56.353 55.300 -0.048 0.000 1.099 227 M CB -0.127 32.433 32.600 -0.067 0.000 1.394 227 M HN 0.205 nan 8.290 nan 0.000 0.426 228 L N -0.359 120.844 121.223 -0.033 0.000 2.465 228 L HA -0.148 4.249 4.340 0.095 0.000 0.224 228 L C 1.159 178.019 176.870 -0.017 0.000 1.145 228 L CA 0.447 55.270 54.840 -0.030 0.000 0.834 228 L CB -0.479 41.575 42.059 -0.009 0.000 0.944 228 L HN 0.257 nan 8.230 nan 0.000 0.451 229 D N -0.240 120.155 120.400 -0.008 0.000 2.340 229 D HA -0.029 4.668 4.640 0.095 0.000 0.220 229 D C 1.689 177.999 176.300 0.017 0.000 1.039 229 D CA 0.528 54.532 54.000 0.006 0.000 0.866 229 D CB 0.464 41.272 40.800 0.012 0.000 0.913 229 D HN 0.259 nan 8.370 nan 0.000 0.523 230 K N 0.276 120.678 120.400 0.003 0.000 2.436 230 K HA 0.128 4.505 4.320 0.095 0.000 0.198 230 K C 0.983 177.598 176.600 0.025 0.000 1.174 230 K CA 0.210 56.521 56.287 0.041 0.000 0.951 230 K CB 1.366 33.896 32.500 0.051 0.000 1.040 230 K HN 0.081 nan 8.250 nan 0.000 0.536 231 V N -0.423 119.427 119.914 -0.106 0.000 2.975 231 V HA 0.435 4.611 4.120 0.095 0.000 0.318 231 V C 0.541 176.596 176.094 -0.064 0.000 1.077 231 V CA -0.789 61.388 62.300 -0.204 0.000 1.000 231 V CB 1.652 33.230 31.823 -0.409 0.000 1.066 231 V HN 0.002 nan 8.190 nan 0.000 0.452 232 N N 0.297 118.981 118.700 -0.027 0.000 2.368 232 N HA 0.222 5.018 4.740 0.095 0.000 0.178 232 N C 0.072 175.567 175.510 -0.026 0.000 1.076 232 N CA 0.254 53.306 53.050 0.002 0.000 0.889 232 N CB 0.927 39.442 38.487 0.047 0.000 1.040 232 N HN 0.811 nan 8.380 nan 0.000 0.463 233 E N 0.113 120.278 120.200 -0.059 0.000 2.408 233 E HA 0.452 4.859 4.350 0.095 0.000 0.275 233 E C -1.193 175.335 176.600 -0.120 0.000 0.935 233 E CA -0.517 55.839 56.400 -0.072 0.000 0.775 233 E CB 3.097 32.766 29.700 -0.052 0.000 1.277 233 E HN -0.101 nan 8.360 nan 0.000 0.455 234 M N 2.515 122.041 119.600 -0.124 0.000 2.224 234 M HA 0.423 4.960 4.480 0.095 0.000 0.281 234 M C -1.960 174.233 176.300 -0.180 0.000 1.025 234 M CA -0.445 54.758 55.300 -0.161 0.000 0.954 234 M CB 1.285 33.789 32.600 -0.160 0.000 1.639 234 M HN 0.522 nan 8.290 nan 0.000 0.461 235 I N 5.601 126.033 120.570 -0.230 0.000 2.395 235 I HA 0.300 4.527 4.170 0.095 0.000 0.289 235 I C -0.567 175.366 176.117 -0.308 0.000 1.023 235 I CA -0.210 60.905 61.300 -0.308 0.000 1.350 235 I CB 1.004 38.686 38.000 -0.531 0.000 1.409 235 I HN 0.630 nan 8.210 nan 0.000 0.507 236 I N 6.263 126.659 120.570 -0.289 0.000 2.405 236 I HA 0.434 4.661 4.170 0.095 0.000 0.280 236 I C 0.504 176.503 176.117 -0.198 0.000 1.027 236 I CA -0.054 61.070 61.300 -0.292 0.000 1.161 236 I CB 1.160 38.853 38.000 -0.511 0.000 1.300 236 I HN 0.689 nan 8.210 nan 0.000 0.463 237 G N 2.984 111.693 108.800 -0.151 0.000 3.251 237 G HA2 0.750 4.767 3.960 0.095 0.000 0.248 237 G HA3 0.750 4.767 3.960 0.095 0.000 0.248 237 G C 0.164 175.092 174.900 0.048 0.000 1.320 237 G CA -0.238 44.846 45.100 -0.028 0.000 0.982 237 G HN 0.822 nan 8.290 nan 0.000 0.575 238 G N -0.783 108.107 108.800 0.149 0.000 2.582 238 G HA2 0.110 4.127 3.960 0.095 0.000 0.288 238 G HA3 0.110 4.127 3.960 0.095 0.000 0.288 238 G C 1.421 176.450 174.900 0.215 0.000 1.247 238 G CA 0.985 46.213 45.100 0.214 0.000 0.972 238 G HN 1.888 nan 8.290 nan 0.000 0.557 239 G N -1.156 107.797 108.800 0.256 0.000 2.534 239 G HA2 0.125 4.142 3.960 0.095 0.000 0.217 239 G HA3 0.125 4.142 3.960 0.095 0.000 0.217 239 G C 1.833 176.897 174.900 0.272 0.000 1.128 239 G CA 1.623 46.925 45.100 0.337 0.000 0.784 239 G HN 0.484 nan 8.290 nan 0.000 0.542 240 M N 1.207 120.902 119.600 0.159 0.000 2.159 240 M HA 0.002 4.539 4.480 0.095 0.000 0.263 240 M C 2.956 179.355 176.300 0.164 0.000 1.063 240 M CA 1.297 56.688 55.300 0.151 0.000 1.110 240 M CB -0.926 31.724 32.600 0.083 0.000 1.374 240 M HN 0.323 nan 8.290 nan 0.000 0.411 241 A N -0.287 122.518 122.820 -0.024 0.000 1.972 241 A HA -0.138 4.239 4.320 0.095 0.000 0.219 241 A C 1.841 179.408 177.584 -0.029 0.000 1.169 241 A CA 1.247 53.223 52.037 -0.102 0.000 0.635 241 A CB -0.890 17.962 19.000 -0.247 0.000 0.810 241 A HN 0.381 nan 8.150 nan 0.000 0.446 242 F N 0.405 120.490 119.950 0.224 0.000 2.186 242 F HA -0.088 4.496 4.527 0.094 0.000 0.299 242 F C 2.671 178.637 175.800 0.277 0.000 1.090 242 F CA 1.592 59.702 58.000 0.184 0.000 1.307 242 F CB -1.192 37.872 39.000 0.107 0.000 1.019 242 F HN 0.095 nan 8.300 nan 0.000 0.489 243 T N 0.251 115.058 114.554 0.422 0.000 2.720 243 T HA -0.201 4.206 4.350 0.095 0.000 0.268 243 T C 1.824 176.621 174.700 0.162 0.000 1.037 243 T CA 1.578 63.830 62.100 0.252 0.000 1.144 243 T CB -0.648 68.174 68.868 -0.078 0.000 0.864 243 T HN 0.095 nan 8.240 nan 0.000 0.444 244 F N 0.825 120.837 119.950 0.105 0.000 2.113 244 F HA 0.068 4.651 4.527 0.094 0.000 0.297 244 F C 2.173 178.034 175.800 0.100 0.000 1.103 244 F CA 0.827 58.874 58.000 0.078 0.000 1.248 244 F CB -0.483 38.542 39.000 0.041 0.000 0.999 244 F HN 0.050 nan 8.300 nan 0.000 0.475 245 L N -0.001 121.408 121.223 0.309 0.000 2.083 245 L HA -0.225 4.172 4.340 0.095 0.000 0.209 245 L C 2.421 179.406 176.870 0.191 0.000 1.083 245 L CA 1.412 56.389 54.840 0.228 0.000 0.752 245 L CB -0.574 41.616 42.059 0.219 0.000 0.899 245 L HN 0.094 nan 8.230 nan 0.000 0.433 246 K N -0.031 120.495 120.400 0.212 0.000 2.057 246 K HA -0.140 4.237 4.320 0.095 0.000 0.206 246 K C 1.947 178.622 176.600 0.125 0.000 1.050 246 K CA 1.326 57.706 56.287 0.154 0.000 0.935 246 K CB 0.064 32.662 32.500 0.163 0.000 0.715 246 K HN 0.060 nan 8.250 nan 0.000 0.439 247 V N 1.346 121.344 119.914 0.139 0.000 2.323 247 V HA -0.193 3.983 4.120 0.095 0.000 0.244 247 V C 2.250 178.388 176.094 0.073 0.000 1.041 247 V CA 1.452 63.804 62.300 0.086 0.000 1.025 247 V CB -0.299 31.542 31.823 0.030 0.000 0.656 247 V HN 0.290 nan 8.190 nan 0.000 0.451 248 L N 0.398 121.678 121.223 0.096 0.000 2.068 248 L HA -0.016 4.380 4.340 0.095 0.000 0.204 248 L C 1.699 178.618 176.870 0.082 0.000 1.076 248 L CA 1.299 56.194 54.840 0.093 0.000 0.753 248 L CB -0.401 41.733 42.059 0.126 0.000 0.910 248 L HN 0.404 nan 8.230 nan 0.000 0.439 249 N N -0.651 118.105 118.700 0.094 0.000 2.187 249 N HA 0.040 4.837 4.740 0.095 0.000 0.212 249 N C -0.280 175.272 175.510 0.069 0.000 1.152 249 N CA 0.007 53.106 53.050 0.081 0.000 0.872 249 N CB 0.188 38.733 38.487 0.096 0.000 1.025 249 N HN 0.185 nan 8.380 nan 0.000 0.514 250 N N 0.961 119.700 118.700 0.065 0.000 2.721 250 N HA -0.207 4.590 4.740 0.095 0.000 0.249 250 N C -0.317 175.220 175.510 0.044 0.000 1.072 250 N CA 0.448 53.525 53.050 0.045 0.000 0.710 250 N CB -1.113 37.393 38.487 0.031 0.000 0.993 250 N HN 0.466 nan 8.380 nan 0.000 0.547 251 M N 0.868 120.509 119.600 0.069 0.000 2.219 251 M HA 0.041 4.578 4.480 0.095 0.000 0.353 251 M C 0.513 176.836 176.300 0.038 0.000 1.304 251 M CA 0.282 55.627 55.300 0.075 0.000 1.115 251 M CB 0.550 33.226 32.600 0.126 0.000 1.664 251 M HN -0.067 nan 8.290 nan 0.000 0.459 252 E N 4.974 125.185 120.200 0.018 0.000 2.376 252 E HA 0.051 4.458 4.350 0.095 0.000 0.266 252 E C 0.406 176.991 176.600 -0.026 0.000 1.009 252 E CA 0.277 56.666 56.400 -0.018 0.000 0.902 252 E CB 0.442 30.130 29.700 -0.020 0.000 0.972 252 E HN 0.740 nan 8.360 nan 0.000 0.439 253 I N 0.144 120.673 120.570 -0.068 0.000 4.154 253 I HA 0.310 4.537 4.170 0.095 0.000 0.334 253 I C 1.015 177.025 176.117 -0.178 0.000 1.371 253 I CA 0.059 61.287 61.300 -0.121 0.000 1.110 253 I CB 0.311 38.276 38.000 -0.058 0.000 1.085 253 I HN 0.565 nan 8.210 nan 0.000 0.398 254 G N 2.988 111.724 108.800 -0.107 0.000 2.611 254 G HA2 -0.412 3.605 3.960 0.095 0.000 0.301 254 G HA3 -0.412 3.605 3.960 0.095 0.000 0.301 254 G C 0.665 175.507 174.900 -0.096 0.000 1.233 254 G CA 1.085 46.146 45.100 -0.065 0.000 0.993 254 G HN 0.712 nan 8.290 nan 0.000 0.553 255 T N -1.630 112.876 114.554 -0.079 0.000 3.251 255 T HA 0.610 5.017 4.350 0.095 0.000 0.259 255 T C 0.824 175.441 174.700 -0.137 0.000 0.998 255 T CA 0.884 62.934 62.100 -0.085 0.000 0.905 255 T CB 0.047 68.887 68.868 -0.046 0.000 1.067 255 T HN 0.816 nan 8.240 nan 0.000 0.569 256 S N 1.690 117.236 115.700 -0.257 0.000 2.584 256 S HA 0.344 4.871 4.470 0.095 0.000 0.270 256 S C 0.573 175.069 174.600 -0.174 0.000 1.346 256 S CA -0.732 57.214 58.200 -0.423 0.000 1.018 256 S CB 0.272 62.769 63.200 -1.172 0.000 0.899 256 S HN 0.500 nan 8.310 nan 0.000 0.542 257 L N 2.316 123.497 121.223 -0.069 0.000 2.578 257 L HA 0.092 4.489 4.340 0.095 0.000 0.279 257 L C -0.363 176.656 176.870 0.248 0.000 1.227 257 L CA 0.560 55.455 54.840 0.092 0.000 0.900 257 L CB -0.327 41.809 42.059 0.127 0.000 1.144 257 L HN 0.557 nan 8.230 nan 0.000 0.496 258 F N 2.949 122.919 119.950 0.034 0.000 2.574 258 F HA 0.323 4.907 4.527 0.095 0.000 0.313 258 F C -0.765 175.050 175.800 0.025 0.000 1.130 258 F CA -1.099 56.929 58.000 0.048 0.000 0.936 258 F CB 1.737 40.748 39.000 0.020 0.000 1.219 258 F HN 0.362 nan 8.300 nan 0.000 0.445 259 D N 4.152 124.119 120.400 -0.722 0.000 2.381 259 D HA 0.200 4.897 4.640 0.095 0.000 0.235 259 D C 0.692 176.475 176.300 -0.862 0.000 1.068 259 D CA -0.113 53.552 54.000 -0.558 0.000 0.832 259 D CB 1.416 42.037 40.800 -0.298 0.000 1.101 259 D HN 0.741 nan 8.370 nan 0.000 0.515 260 E N 2.561 122.463 120.200 -0.496 0.000 2.072 260 E HA -0.194 4.213 4.350 0.095 0.000 0.191 260 E C 1.035 177.516 176.600 -0.198 0.000 0.985 260 E CA 0.992 57.236 56.400 -0.260 0.000 0.801 260 E CB 0.336 30.039 29.700 0.004 0.000 0.750 260 E HN 0.487 nan 8.360 nan 0.000 0.452 261 E N -0.114 119.985 120.200 -0.167 0.000 2.031 261 E HA -0.139 4.268 4.350 0.095 0.000 0.193 261 E C 2.123 178.630 176.600 -0.155 0.000 0.994 261 E CA 1.203 57.530 56.400 -0.122 0.000 0.800 261 E CB -0.714 28.932 29.700 -0.091 0.000 0.752 261 E HN 0.426 nan 8.360 nan 0.000 0.447 262 G N 1.297 109.974 108.800 -0.204 0.000 2.442 262 G HA2 -0.236 3.780 3.960 0.095 0.000 0.219 262 G HA3 -0.236 3.780 3.960 0.095 0.000 0.219 262 G C 1.750 176.477 174.900 -0.289 0.000 1.141 262 G CA 1.399 46.365 45.100 -0.222 0.000 0.763 262 G HN 0.380 nan 8.290 nan 0.000 0.554 263 A N 1.041 123.659 122.820 -0.338 0.000 1.948 263 A HA -0.115 4.262 4.320 0.095 0.000 0.220 263 A C 2.276 179.767 177.584 -0.156 0.000 1.177 263 A CA 2.068 53.950 52.037 -0.258 0.000 0.636 263 A CB -0.378 18.523 19.000 -0.164 0.000 0.815 263 A HN 0.434 nan 8.150 nan 0.000 0.449 264 K N -0.477 119.848 120.400 -0.124 0.000 2.283 264 K HA -0.034 4.342 4.320 0.095 0.000 0.202 264 K C 1.476 178.025 176.600 -0.085 0.000 1.048 264 K CA 1.501 57.741 56.287 -0.078 0.000 0.948 264 K CB -0.311 32.154 32.500 -0.059 0.000 0.742 264 K HN 0.861 nan 8.250 nan 0.000 0.458 265 I N -3.906 116.591 120.570 -0.121 0.000 4.018 265 I HA 0.055 4.281 4.170 0.095 0.000 0.337 265 I C 1.414 177.453 176.117 -0.130 0.000 1.327 265 I CA -0.122 61.118 61.300 -0.099 0.000 1.100 265 I CB 0.311 38.266 38.000 -0.076 0.000 1.025 265 I HN -0.276 nan 8.210 nan 0.000 0.396 266 V N 2.123 121.895 119.914 -0.238 0.000 2.282 266 V HA -0.273 3.904 4.120 0.095 0.000 0.249 266 V C 2.653 178.693 176.094 -0.090 0.000 1.057 266 V CA 2.163 64.264 62.300 -0.332 0.000 1.032 266 V CB -0.803 30.709 31.823 -0.518 0.000 0.645 266 V HN 0.474 nan 8.190 nan 0.000 0.447 267 K N -0.463 119.903 120.400 -0.056 0.000 2.097 267 K HA -0.178 4.199 4.320 0.095 0.000 0.205 267 K C 1.909 178.515 176.600 0.011 0.000 1.050 267 K CA 1.582 57.868 56.287 -0.002 0.000 0.938 267 K CB -0.382 32.117 32.500 -0.002 0.000 0.718 267 K HN 0.453 nan 8.250 nan 0.000 0.442 268 D N 1.265 121.663 120.400 -0.003 0.000 2.117 268 D HA -0.124 4.573 4.640 0.095 0.000 0.197 268 D C 1.975 178.291 176.300 0.027 0.000 0.987 268 D CA 0.931 54.935 54.000 0.007 0.000 0.829 268 D CB -0.205 40.593 40.800 -0.004 0.000 0.961 268 D HN 0.106 nan 8.370 nan 0.000 0.460 269 L N -0.081 121.167 121.223 0.042 0.000 2.056 269 L HA -0.134 4.263 4.340 0.095 0.000 0.207 269 L C 2.398 179.329 176.870 0.101 0.000 1.078 269 L CA 0.685 55.578 54.840 0.088 0.000 0.749 269 L CB -0.322 41.838 42.059 0.167 0.000 0.901 269 L HN 0.058 nan 8.230 nan 0.000 0.433 270 M N -0.758 118.910 119.600 0.114 0.000 2.175 270 M HA -0.120 4.417 4.480 0.095 0.000 0.264 270 M C 2.498 178.833 176.300 0.058 0.000 1.063 270 M CA 1.396 56.757 55.300 0.101 0.000 1.119 270 M CB -1.148 31.522 32.600 0.116 0.000 1.377 270 M HN 0.143 nan 8.290 nan 0.000 0.415 271 S N 0.496 116.223 115.700 0.045 0.000 2.368 271 S HA -0.153 4.374 4.470 0.095 0.000 0.225 271 S C 1.939 176.555 174.600 0.026 0.000 1.030 271 S CA 1.412 59.630 58.200 0.030 0.000 0.999 271 S CB -0.230 62.983 63.200 0.023 0.000 0.844 271 S HN 0.447 nan 8.310 nan 0.000 0.459 272 K N 1.414 121.831 120.400 0.028 0.000 2.057 272 K HA -0.010 4.367 4.320 0.095 0.000 0.206 272 K C 2.227 178.839 176.600 0.019 0.000 1.050 272 K CA 1.051 57.351 56.287 0.022 0.000 0.935 272 K CB -0.344 32.169 32.500 0.022 0.000 0.715 272 K HN 0.281 nan 8.250 nan 0.000 0.439 273 A N 1.316 124.151 122.820 0.025 0.000 1.883 273 A HA -0.240 4.137 4.320 0.095 0.000 0.217 273 A C 2.042 179.633 177.584 0.012 0.000 1.186 273 A CA 1.906 53.952 52.037 0.015 0.000 0.624 273 A CB -0.648 18.363 19.000 0.018 0.000 0.822 273 A HN 0.576 nan 8.150 nan 0.000 0.444 274 E N -0.325 119.886 120.200 0.018 0.000 2.077 274 E HA -0.238 4.169 4.350 0.095 0.000 0.193 274 E C 2.107 178.715 176.600 0.012 0.000 0.989 274 E CA 1.489 57.898 56.400 0.015 0.000 0.800 274 E CB -0.128 29.583 29.700 0.019 0.000 0.746 274 E HN 0.630 nan 8.360 nan 0.000 0.452 275 K N 0.162 120.570 120.400 0.013 0.000 2.097 275 K HA -0.127 4.250 4.320 0.095 0.000 0.206 275 K C 1.119 177.725 176.600 0.010 0.000 1.049 275 K CA 1.448 57.742 56.287 0.011 0.000 0.933 275 K CB 0.072 32.579 32.500 0.012 0.000 0.717 275 K HN 0.047 nan 8.250 nan 0.000 0.442 276 N N 0.033 118.739 118.700 0.009 0.000 2.322 276 N HA 0.069 4.866 4.740 0.095 0.000 0.194 276 N C 0.124 175.637 175.510 0.006 0.000 1.126 276 N CA 0.851 53.905 53.050 0.008 0.000 0.845 276 N CB 0.817 39.307 38.487 0.006 0.000 0.976 276 N HN 0.413 nan 8.380 nan 0.000 0.475 277 G N 0.234 109.037 108.800 0.006 0.000 2.305 277 G HA2 -0.260 3.757 3.960 0.095 0.000 0.287 277 G HA3 -0.260 3.757 3.960 0.095 0.000 0.287 277 G C -0.255 174.645 174.900 -0.001 0.000 1.036 277 G CA 0.269 45.372 45.100 0.004 0.000 0.887 277 G HN 0.185 nan 8.290 nan 0.000 0.505 278 V N 0.422 120.332 119.914 -0.006 0.000 2.348 278 V HA 0.320 4.497 4.120 0.095 0.000 0.270 278 V C 0.854 176.935 176.094 -0.022 0.000 1.037 278 V CA -0.649 61.639 62.300 -0.020 0.000 0.872 278 V CB 1.531 33.335 31.823 -0.031 0.000 1.002 278 V HN 0.446 nan 8.190 nan 0.000 0.464 279 K N 5.796 126.181 120.400 -0.024 0.000 2.378 279 K HA 0.261 4.638 4.320 0.095 0.000 0.288 279 K C -0.495 176.079 176.600 -0.043 0.000 1.057 279 K CA -0.464 55.809 56.287 -0.024 0.000 0.971 279 K CB 0.308 32.797 32.500 -0.018 0.000 0.975 279 K HN 0.480 nan 8.250 nan 0.000 0.475 280 I N 4.507 125.052 120.570 -0.041 0.000 2.325 280 I HA 0.095 4.322 4.170 0.095 0.000 0.291 280 I C 0.053 176.137 176.117 -0.053 0.000 1.019 280 I CA -0.233 61.026 61.300 -0.069 0.000 1.302 280 I CB 1.111 39.068 38.000 -0.071 0.000 1.401 280 I HN 0.579 nan 8.210 nan 0.000 0.485 281 T N 7.894 122.410 114.554 -0.063 0.000 2.770 281 T HA 0.576 4.982 4.350 0.095 0.000 0.297 281 T C 0.206 174.910 174.700 0.007 0.000 0.997 281 T CA -0.360 61.735 62.100 -0.008 0.000 0.949 281 T CB 0.911 69.799 68.868 0.035 0.000 0.941 281 T HN 0.257 nan 8.240 nan 0.000 0.457 282 L N 5.422 126.659 121.223 0.023 0.000 2.352 282 L HA 0.553 4.950 4.340 0.095 0.000 0.269 282 L C -1.777 175.146 176.870 0.088 0.000 1.034 282 L CA -2.430 52.436 54.840 0.043 0.000 0.806 282 L CB 1.163 43.231 42.059 0.014 0.000 1.244 282 L HN 0.371 nan 8.230 nan 0.000 0.447 283 P HA 0.048 nan 4.420 nan 0.000 0.274 283 P C 0.103 177.285 177.300 -0.195 0.000 1.237 283 P CA -0.200 62.822 63.100 -0.131 0.000 0.793 283 P CB 1.229 32.879 31.700 -0.083 0.000 0.977 284 V N -2.970 116.717 119.914 -0.377 0.000 3.604 284 V HA 0.267 4.444 4.120 0.095 0.000 0.277 284 V C 0.006 175.827 176.094 -0.455 0.000 1.399 284 V CA 0.246 62.377 62.300 -0.281 0.000 1.034 284 V CB -0.308 31.410 31.823 -0.175 0.000 0.824 284 V HN 0.583 nan 8.190 nan 0.000 0.439 285 D N -0.436 119.427 120.400 -0.896 0.000 2.615 285 D HA 0.626 5.322 4.640 0.095 0.000 0.267 285 D C -1.200 174.378 176.300 -1.203 0.000 1.236 285 D CA -0.625 52.892 54.000 -0.806 0.000 0.839 285 D CB 1.609 42.230 40.800 -0.299 0.000 1.380 285 D HN 0.054 nan 8.370 nan 0.000 0.433 286 F N -1.228 118.789 119.950 0.112 0.000 2.654 286 F HA 0.462 5.046 4.527 0.094 0.000 0.308 286 F C -0.505 175.412 175.800 0.196 0.000 1.108 286 F CA -1.232 56.879 58.000 0.185 0.000 0.957 286 F CB 2.077 41.239 39.000 0.270 0.000 1.309 286 F HN 0.121 nan 8.300 nan 0.000 0.446 287 V N 1.660 121.835 119.914 0.435 0.000 2.406 287 V HA 0.491 4.668 4.120 0.095 0.000 0.272 287 V C 0.152 176.535 176.094 0.481 0.000 1.043 287 V CA -0.484 62.073 62.300 0.429 0.000 0.915 287 V CB 1.087 33.186 31.823 0.459 0.000 0.988 287 V HN 0.883 nan 8.190 nan 0.000 0.466 288 T N 2.289 117.115 114.554 0.454 0.000 2.944 288 T HA 0.883 5.290 4.350 0.095 0.000 0.284 288 T C -0.300 174.739 174.700 0.564 0.000 1.010 288 T CA -0.496 61.879 62.100 0.458 0.000 1.025 288 T CB 2.070 71.206 68.868 0.446 0.000 1.079 288 T HN 1.053 nan 8.240 nan 0.000 0.516 289 A N 1.206 124.276 122.820 0.416 0.000 2.486 289 A HA 0.596 4.972 4.320 0.095 0.000 0.300 289 A C 0.543 177.967 177.584 -0.267 0.000 1.048 289 A CA -0.629 51.513 52.037 0.175 0.000 0.696 289 A CB 1.422 20.470 19.000 0.081 0.000 1.278 289 A HN 0.899 nan 8.150 nan 0.000 0.405 290 D N 1.222 121.051 120.400 -0.952 0.000 2.363 290 D HA 0.015 4.712 4.640 0.095 0.000 0.220 290 D C 0.326 176.274 176.300 -0.586 0.000 0.994 290 D CA 0.899 54.033 54.000 -1.443 0.000 0.890 290 D CB 0.005 39.799 40.800 -1.677 0.000 0.906 290 D HN 0.678 nan 8.370 nan 0.000 0.530 291 K N -2.050 118.172 120.400 -0.297 0.000 2.615 291 K HA 0.258 4.635 4.320 0.095 0.000 0.291 291 K C -1.530 175.089 176.600 0.031 0.000 1.017 291 K CA -0.990 55.233 56.287 -0.106 0.000 0.882 291 K CB 0.105 32.538 32.500 -0.111 0.000 1.522 291 K HN -0.152 nan 8.250 nan 0.000 0.412 292 F N 2.089 122.028 119.950 -0.019 0.000 2.605 292 F HA 0.323 4.906 4.527 0.094 0.000 0.352 292 F C -1.013 174.871 175.800 0.141 0.000 1.236 292 F CA 0.104 58.175 58.000 0.119 0.000 1.267 292 F CB -0.211 38.862 39.000 0.121 0.000 1.632 292 F HN 0.699 nan 8.300 nan 0.000 0.639 293 D N 1.572 121.776 120.400 -0.326 0.000 2.927 293 D HA 0.101 4.798 4.640 0.095 0.000 0.219 293 D C 0.741 176.367 176.300 -1.123 0.000 1.248 293 D CA -0.411 53.139 54.000 -0.751 0.000 0.861 293 D CB 1.348 41.935 40.800 -0.355 0.000 1.677 293 D HN 0.350 nan 8.370 nan 0.000 0.511 294 E N 1.477 120.517 120.200 -1.934 0.000 2.136 294 E HA -0.240 4.167 4.350 0.095 0.000 0.202 294 E C 0.298 176.582 176.600 -0.526 0.000 1.019 294 E CA 1.249 56.804 56.400 -1.409 0.000 0.819 294 E CB 0.132 29.067 29.700 -1.275 0.000 0.739 294 E HN 0.345 nan 8.360 nan 0.000 0.458 295 N N -0.030 118.418 118.700 -0.419 0.000 2.321 295 N HA 0.169 4.966 4.740 0.095 0.000 0.242 295 N C -0.720 174.692 175.510 -0.163 0.000 1.141 295 N CA 0.301 53.208 53.050 -0.238 0.000 0.864 295 N CB 0.889 39.254 38.487 -0.204 0.000 1.100 295 N HN 0.088 nan 8.380 nan 0.000 0.510 296 A N 0.999 123.744 122.820 -0.124 0.000 2.466 296 A HA 0.097 4.474 4.320 0.095 0.000 0.238 296 A C 0.552 178.115 177.584 -0.035 0.000 1.074 296 A CA -0.020 51.973 52.037 -0.073 0.000 0.774 296 A CB 0.425 19.425 19.000 -0.001 0.000 1.015 296 A HN 0.189 nan 8.150 nan 0.000 0.498 297 K N 0.907 121.255 120.400 -0.086 0.000 2.401 297 K HA 0.311 4.688 4.320 0.095 0.000 0.278 297 K C 0.500 177.148 176.600 0.080 0.000 1.018 297 K CA 0.602 56.883 56.287 -0.011 0.000 0.981 297 K CB 0.427 32.918 32.500 -0.014 0.000 0.933 297 K HN 0.847 nan 8.250 nan 0.000 0.477 298 T N -1.080 113.613 114.554 0.232 0.000 2.942 298 T HA 0.769 5.176 4.350 0.095 0.000 0.289 298 T C 0.225 175.209 174.700 0.475 0.000 1.044 298 T CA -0.833 61.497 62.100 0.384 0.000 1.023 298 T CB 2.050 71.065 68.868 0.245 0.000 1.123 298 T HN 0.617 nan 8.240 nan 0.000 0.512 299 G N 0.090 109.180 108.800 0.484 0.000 2.827 299 G HA2 0.615 4.632 3.960 0.095 0.000 0.296 299 G HA3 0.615 4.632 3.960 0.095 0.000 0.296 299 G C -2.023 173.008 174.900 0.218 0.000 1.362 299 G CA -1.025 44.237 45.100 0.270 0.000 0.809 299 G HN 0.762 nan 8.290 nan 0.000 0.522 300 Q N -1.169 118.705 119.800 0.123 0.000 2.375 300 Q HA 0.787 5.184 4.340 0.095 0.000 0.271 300 Q C -0.461 175.608 176.000 0.114 0.000 1.074 300 Q CA -0.442 55.443 55.803 0.136 0.000 0.808 300 Q CB 2.520 31.312 28.738 0.090 0.000 1.327 300 Q HN 1.025 nan 8.270 nan 0.000 0.441 301 A N 0.607 123.542 122.820 0.193 0.000 2.587 301 A HA 0.900 5.277 4.320 0.095 0.000 0.293 301 A C -0.788 176.959 177.584 0.271 0.000 1.087 301 A CA -0.537 51.626 52.037 0.210 0.000 0.692 301 A CB 1.518 20.660 19.000 0.237 0.000 1.291 301 A HN 0.713 nan 8.150 nan 0.000 0.407 302 T N -1.966 112.716 114.554 0.213 0.000 2.927 302 T HA 0.535 4.942 4.350 0.095 0.000 0.286 302 T C 0.927 175.805 174.700 0.297 0.000 1.040 302 T CA 0.013 62.218 62.100 0.175 0.000 1.010 302 T CB 0.849 69.754 68.868 0.062 0.000 1.177 302 T HN 0.736 nan 8.240 nan 0.000 0.546 303 V N 1.182 121.263 119.914 0.279 0.000 2.392 303 V HA -0.112 4.065 4.120 0.095 0.000 0.249 303 V C 3.108 179.297 176.094 0.158 0.000 1.059 303 V CA 2.447 64.914 62.300 0.279 0.000 1.051 303 V CB -1.561 30.389 31.823 0.213 0.000 0.658 303 V HN 1.058 nan 8.190 nan 0.000 0.455 304 A N 0.502 123.385 122.820 0.105 0.000 1.930 304 A HA -0.187 4.190 4.320 0.095 0.000 0.217 304 A C 2.528 180.148 177.584 0.059 0.000 1.175 304 A CA 2.171 54.248 52.037 0.067 0.000 0.627 304 A CB -0.619 18.407 19.000 0.043 0.000 0.815 304 A HN 0.682 nan 8.150 nan 0.000 0.443 305 S N -1.407 114.333 115.700 0.068 0.000 2.446 305 S HA 0.389 4.916 4.470 0.095 0.000 0.225 305 S C 1.247 175.872 174.600 0.042 0.000 1.016 305 S CA 1.078 59.304 58.200 0.045 0.000 0.943 305 S CB -0.881 62.343 63.200 0.040 0.000 0.786 305 S HN 2.125 nan 8.310 nan 0.000 0.508 306 G N 0.668 109.515 108.800 0.078 0.000 2.814 306 G HA2 -0.144 3.872 3.960 0.095 0.000 0.677 306 G HA3 -0.144 3.872 3.960 0.095 0.000 0.677 306 G C -0.701 174.220 174.900 0.035 0.000 1.429 306 G CA -0.348 44.786 45.100 0.056 0.000 0.868 306 G HN 0.592 nan 8.290 nan 0.000 0.553 307 I N 2.353 122.921 120.570 -0.003 0.000 2.336 307 I HA 0.342 4.568 4.170 0.095 0.000 0.292 307 I C -1.656 174.434 176.117 -0.045 0.000 0.991 307 I CA -2.087 59.198 61.300 -0.026 0.000 1.227 307 I CB 1.960 39.921 38.000 -0.064 0.000 1.366 307 I HN 0.319 nan 8.210 nan 0.000 0.466 308 P HA 0.097 nan 4.420 nan 0.000 0.273 308 P C -0.637 176.674 177.300 0.019 0.000 1.250 308 P CA -0.503 62.525 63.100 -0.120 0.000 0.793 308 P CB 0.449 31.938 31.700 -0.352 0.000 1.011 309 A N 1.009 123.850 122.820 0.036 0.000 2.548 309 A HA 0.386 4.763 4.320 0.095 0.000 0.247 309 A C 1.526 179.234 177.584 0.207 0.000 1.067 309 A CA 0.793 52.880 52.037 0.083 0.000 0.757 309 A CB -1.703 17.329 19.000 0.053 0.000 0.996 309 A HN 0.889 nan 8.150 nan 0.000 0.504 310 G N 0.998 109.891 108.800 0.155 0.000 2.184 310 G HA2 -0.266 3.751 3.960 0.095 0.000 0.264 310 G HA3 -0.266 3.751 3.960 0.095 0.000 0.264 310 G C -0.058 174.950 174.900 0.181 0.000 0.975 310 G CA 0.618 45.806 45.100 0.147 0.000 0.642 310 G HN 0.779 nan 8.290 nan 0.000 0.536 311 W N 0.703 121.986 121.300 -0.028 0.000 2.497 311 W HA 0.818 5.536 4.660 0.095 0.000 0.359 311 W C 0.720 177.194 176.519 -0.076 0.000 1.131 311 W CA -0.813 56.519 57.345 -0.022 0.000 1.280 311 W CB 0.774 30.235 29.460 0.002 0.000 1.319 311 W HN 0.295 nan 8.180 nan 0.000 0.626 312 M N 1.110 120.800 119.600 0.149 0.000 2.446 312 M HA 0.738 5.274 4.480 0.095 0.000 0.294 312 M C -0.022 176.247 176.300 -0.052 0.000 1.158 312 M CA -1.001 54.268 55.300 -0.052 0.000 0.899 312 M CB 1.873 34.430 32.600 -0.071 0.000 1.687 312 M HN 0.486 nan 8.290 nan 0.000 0.455 313 G N 2.652 111.287 108.800 -0.275 0.000 2.351 313 G HA2 0.533 4.549 3.960 0.095 0.000 0.287 313 G HA3 0.533 4.549 3.960 0.095 0.000 0.287 313 G C 0.032 175.011 174.900 0.131 0.000 1.159 313 G CA -0.635 44.458 45.100 -0.011 0.000 0.929 313 G HN 0.852 nan 8.290 nan 0.000 0.435 314 L N 1.419 122.737 121.223 0.158 0.000 2.766 314 L HA 0.335 4.732 4.340 0.095 0.000 0.242 314 L C 0.086 177.117 176.870 0.269 0.000 1.136 314 L CA 0.087 54.953 54.840 0.043 0.000 0.933 314 L CB 0.540 42.233 42.059 -0.610 0.000 1.241 314 L HN 0.401 nan 8.230 nan 0.000 0.522 315 D N -0.941 119.720 120.400 0.434 0.000 2.609 315 D HA 0.251 4.948 4.640 0.095 0.000 0.239 315 D C -0.802 175.773 176.300 0.459 0.000 1.229 315 D CA -0.444 53.826 54.000 0.451 0.000 0.808 315 D CB 2.000 43.079 40.800 0.466 0.000 1.448 315 D HN 0.046 nan 8.370 nan 0.000 0.433 316 C N 0.581 120.080 119.300 0.331 0.000 2.563 316 C HA 0.998 5.515 4.460 0.095 0.000 0.358 316 C C 1.117 176.131 174.990 0.040 0.000 1.336 316 C CA -0.125 58.966 59.018 0.121 0.000 2.454 316 C CB 0.190 27.920 27.740 -0.017 0.000 2.448 316 C HN 0.492 nan 8.230 nan 0.000 0.670 317 G N 0.422 109.147 108.800 -0.126 0.000 2.642 317 G HA2 0.633 4.650 3.960 0.095 0.000 0.291 317 G HA3 0.633 4.650 3.960 0.095 0.000 0.291 317 G C -1.727 173.094 174.900 -0.133 0.000 1.345 317 G CA -0.717 44.334 45.100 -0.081 0.000 1.043 317 G HN 0.548 nan 8.290 nan 0.000 0.528 318 P HA -0.032 nan 4.420 nan 0.000 0.219 318 P C 1.222 178.434 177.300 -0.146 0.000 1.150 318 P CA 0.924 63.964 63.100 -0.101 0.000 0.814 318 P CB 0.351 32.014 31.700 -0.062 0.000 0.787 319 E N -0.007 120.095 120.200 -0.164 0.000 2.150 319 E HA -0.062 4.345 4.350 0.095 0.000 0.193 319 E C 2.186 178.625 176.600 -0.268 0.000 0.985 319 E CA 0.888 57.181 56.400 -0.178 0.000 0.814 319 E CB -0.620 28.989 29.700 -0.152 0.000 0.752 319 E HN 0.245 nan 8.360 nan 0.000 0.466 320 S N 0.872 116.343 115.700 -0.382 0.000 2.355 320 S HA -0.088 4.439 4.470 0.095 0.000 0.222 320 S C 2.180 176.296 174.600 -0.808 0.000 1.031 320 S CA 0.961 58.773 58.200 -0.647 0.000 0.993 320 S CB -0.142 62.613 63.200 -0.743 0.000 0.859 320 S HN 0.155 nan 8.310 nan 0.000 0.453 321 S N 1.217 116.616 115.700 -0.501 0.000 2.387 321 S HA -0.157 4.370 4.470 0.095 0.000 0.230 321 S C 1.851 176.346 174.600 -0.175 0.000 1.035 321 S CA 1.321 59.354 58.200 -0.279 0.000 1.014 321 S CB -0.222 62.899 63.200 -0.132 0.000 0.836 321 S HN 0.480 nan 8.310 nan 0.000 0.466 322 K N 1.090 121.385 120.400 -0.175 0.000 2.025 322 K HA -0.073 4.304 4.320 0.095 0.000 0.207 322 K C 1.990 178.535 176.600 -0.092 0.000 1.049 322 K CA 0.993 57.215 56.287 -0.109 0.000 0.933 322 K CB -0.023 32.417 32.500 -0.101 0.000 0.714 322 K HN 0.105 nan 8.250 nan 0.000 0.438 323 K N 0.026 120.343 120.400 -0.138 0.000 2.063 323 K HA -0.169 4.208 4.320 0.095 0.000 0.208 323 K C 2.227 178.855 176.600 0.046 0.000 1.048 323 K CA 1.338 57.581 56.287 -0.073 0.000 0.928 323 K CB -0.415 32.017 32.500 -0.112 0.000 0.713 323 K HN 0.246 nan 8.250 nan 0.000 0.442 324 Y N 1.008 121.243 120.300 -0.108 0.000 2.145 324 Y HA -0.131 4.476 4.550 0.095 0.000 0.286 324 Y C 2.617 178.440 175.900 -0.129 0.000 1.145 324 Y CA 0.453 58.472 58.100 -0.136 0.000 1.148 324 Y CB -1.310 37.052 38.460 -0.163 0.000 0.981 324 Y HN 0.066 nan 8.280 nan 0.000 0.507 325 A N 0.141 122.992 122.820 0.051 0.000 1.940 325 A HA -0.226 4.151 4.320 0.095 0.000 0.219 325 A C 2.163 179.740 177.584 -0.012 0.000 1.176 325 A CA 1.832 53.866 52.037 -0.005 0.000 0.631 325 A CB -0.713 18.274 19.000 -0.021 0.000 0.814 325 A HN 0.530 nan 8.150 nan 0.000 0.446 326 E N -0.280 119.915 120.200 -0.007 0.000 2.058 326 E HA -0.130 4.277 4.350 0.095 0.000 0.194 326 E C 2.343 178.937 176.600 -0.010 0.000 0.997 326 E CA 1.085 57.478 56.400 -0.010 0.000 0.801 326 E CB -0.314 29.378 29.700 -0.012 0.000 0.746 326 E HN 0.628 nan 8.360 nan 0.000 0.450 327 A N 0.803 123.619 122.820 -0.008 0.000 1.902 327 A HA -0.154 4.223 4.320 0.095 0.000 0.217 327 A C 2.487 180.052 177.584 -0.030 0.000 1.181 327 A CA 1.259 53.282 52.037 -0.022 0.000 0.623 327 A CB -0.640 18.337 19.000 -0.038 0.000 0.818 327 A HN 0.133 nan 8.150 nan 0.000 0.443 328 V N -0.268 119.620 119.914 -0.042 0.000 2.515 328 V HA -0.199 3.978 4.120 0.095 0.000 0.250 328 V C 2.676 178.760 176.094 -0.016 0.000 1.058 328 V CA 2.339 64.614 62.300 -0.042 0.000 1.064 328 V CB -1.173 30.610 31.823 -0.068 0.000 0.675 328 V HN 0.605 nan 8.190 nan 0.000 0.461 329 T N -0.234 114.311 114.554 -0.014 0.000 2.788 329 T HA -0.161 4.245 4.350 0.095 0.000 0.268 329 T C 2.003 176.703 174.700 -0.001 0.000 1.044 329 T CA 1.268 63.364 62.100 -0.007 0.000 1.139 329 T CB -0.220 68.643 68.868 -0.009 0.000 0.867 329 T HN 0.454 nan 8.240 nan 0.000 0.454 330 R N 1.084 121.584 120.500 -0.001 0.000 2.189 330 R HA 0.258 4.655 4.340 0.095 0.000 0.218 330 R C 1.150 177.459 176.300 0.016 0.000 1.074 330 R CA 0.161 56.264 56.100 0.005 0.000 0.991 330 R CB -0.138 30.164 30.300 0.003 0.000 0.883 330 R HN 0.267 nan 8.270 nan 0.000 0.457 331 A N 1.509 124.341 122.820 0.020 0.000 2.425 331 A HA 0.090 4.467 4.320 0.095 0.000 0.249 331 A C 0.638 178.245 177.584 0.039 0.000 1.084 331 A CA -0.024 52.039 52.037 0.043 0.000 0.781 331 A CB 0.501 19.533 19.000 0.053 0.000 1.019 331 A HN 0.083 nan 8.150 nan 0.000 0.490 332 K N 0.242 120.669 120.400 0.045 0.000 2.354 332 K HA 0.116 4.493 4.320 0.095 0.000 0.194 332 K C 0.322 176.933 176.600 0.017 0.000 1.045 332 K CA 0.506 56.807 56.287 0.022 0.000 1.026 332 K CB 0.632 33.135 32.500 0.005 0.000 0.866 332 K HN 0.824 nan 8.250 nan 0.000 0.530 333 Q N 0.620 120.455 119.800 0.058 0.000 2.315 333 Q HA 0.465 4.862 4.340 0.095 0.000 0.273 333 Q C -1.706 174.451 176.000 0.260 0.000 1.053 333 Q CA -0.415 55.422 55.803 0.055 0.000 0.817 333 Q CB 1.902 30.517 28.738 -0.205 0.000 1.326 333 Q HN 0.011 nan 8.270 nan 0.000 0.423 334 I N 2.825 123.546 120.570 0.251 0.000 2.533 334 I HA 0.477 4.704 4.170 0.095 0.000 0.290 334 I C -0.937 175.398 176.117 0.363 0.000 1.056 334 I CA -1.108 60.366 61.300 0.291 0.000 1.057 334 I CB 2.277 40.377 38.000 0.166 0.000 1.240 334 I HN 0.311 nan 8.210 nan 0.000 0.423 335 V N 4.975 125.120 119.914 0.384 0.000 2.378 335 V HA 0.342 4.519 4.120 0.095 0.000 0.288 335 V C -1.324 174.960 176.094 0.317 0.000 1.016 335 V CA -0.382 62.143 62.300 0.376 0.000 0.840 335 V CB 1.818 33.888 31.823 0.412 0.000 0.994 335 V HN 0.647 nan 8.190 nan 0.000 0.431 336 W N 6.539 127.901 121.300 0.103 0.000 2.411 336 W HA 0.619 5.338 4.660 0.098 0.000 0.317 336 W C -0.746 175.799 176.519 0.042 0.000 1.030 336 W CA -1.511 55.857 57.345 0.038 0.000 1.239 336 W CB 1.373 30.846 29.460 0.022 0.000 1.304 336 W HN 0.595 nan 8.180 nan 0.000 0.437 337 N N 3.678 122.571 118.700 0.322 0.000 2.399 337 N HA 0.632 5.429 4.740 0.095 0.000 0.284 337 N C -0.523 175.078 175.510 0.151 0.000 1.025 337 N CA 0.411 53.512 53.050 0.086 0.000 0.885 337 N CB 1.668 40.193 38.487 0.063 0.000 1.339 337 N HN 0.833 nan 8.380 nan 0.000 0.487 338 G N 2.774 111.585 108.800 0.017 0.000 3.448 338 G HA2 -0.096 3.921 3.960 0.095 0.000 0.685 338 G HA3 -0.096 3.921 3.960 0.095 0.000 0.685 338 G C -3.064 171.992 174.900 0.261 0.000 1.151 338 G CA -1.081 44.088 45.100 0.116 0.000 1.023 338 G HN 0.495 nan 8.290 nan 0.000 0.499 339 P HA 0.271 nan 4.420 nan 0.000 0.268 339 P C 1.314 178.830 177.300 0.359 0.000 1.208 339 P CA 0.263 63.533 63.100 0.283 0.000 0.777 339 P CB 0.907 32.729 31.700 0.203 0.000 0.875 340 V N -0.762 119.391 119.914 0.397 0.000 3.649 340 V HA 0.460 4.637 4.120 0.095 0.000 0.275 340 V C 0.663 176.966 176.094 0.348 0.000 1.281 340 V CA 0.935 63.423 62.300 0.313 0.000 1.143 340 V CB -0.748 31.234 31.823 0.266 0.000 0.892 340 V HN 0.636 nan 8.190 nan 0.000 0.441 341 G N -0.901 108.126 108.800 0.378 0.000 2.663 341 G HA2 0.485 4.502 3.960 0.095 0.000 0.299 341 G HA3 0.485 4.502 3.960 0.095 0.000 0.299 341 G C -1.102 174.021 174.900 0.373 0.000 1.372 341 G CA -0.290 45.037 45.100 0.378 0.000 0.781 341 G HN 0.110 nan 8.290 nan 0.000 0.491 342 V N 2.338 122.425 119.914 0.288 0.000 2.157 342 V HA 0.103 4.280 4.120 0.095 0.000 0.241 342 V C 1.383 177.592 176.094 0.191 0.000 1.349 342 V CA 0.250 62.617 62.300 0.111 0.000 1.319 342 V CB -1.500 30.229 31.823 -0.156 0.000 1.421 342 V HN 0.625 nan 8.190 nan 0.000 0.501 343 F N 1.291 121.335 119.950 0.158 0.000 2.451 343 F HA -0.056 4.527 4.527 0.093 0.000 0.299 343 F C 1.610 177.485 175.800 0.126 0.000 1.101 343 F CA 0.924 59.068 58.000 0.240 0.000 1.436 343 F CB -0.194 38.991 39.000 0.309 0.000 1.074 343 F HN 0.363 nan 8.300 nan 0.000 0.553 344 E N -0.306 119.333 120.200 -0.935 0.000 2.268 344 E HA -0.092 4.315 4.350 0.095 0.000 0.195 344 E C -0.235 176.295 176.600 -0.116 0.000 0.995 344 E CA 0.749 56.676 56.400 -0.787 0.000 0.836 344 E CB -0.132 29.091 29.700 -0.795 0.000 0.763 344 E HN 0.387 nan 8.360 nan 0.000 0.491 345 W N 0.904 122.166 121.300 -0.063 0.000 2.417 345 W HA 0.295 5.011 4.660 0.095 0.000 0.315 345 W C 0.816 177.369 176.519 0.057 0.000 1.045 345 W CA -1.251 56.111 57.345 0.029 0.000 1.221 345 W CB 1.092 30.655 29.460 0.172 0.000 1.309 345 W HN -0.099 nan 8.180 nan 0.000 0.453 346 E N 2.066 122.384 120.200 0.197 0.000 2.160 346 E HA -0.161 4.246 4.350 0.095 0.000 0.195 346 E C 2.055 178.666 176.600 0.018 0.000 0.991 346 E CA 1.430 57.908 56.400 0.129 0.000 0.810 346 E CB -0.362 29.385 29.700 0.078 0.000 0.742 346 E HN 0.500 nan 8.360 nan 0.000 0.466 347 A N -0.028 122.665 122.820 -0.212 0.000 2.125 347 A HA -0.116 4.261 4.320 0.095 0.000 0.219 347 A C 1.061 178.317 177.584 -0.546 0.000 1.156 347 A CA 0.934 52.650 52.037 -0.535 0.000 0.671 347 A CB -0.404 18.011 19.000 -0.975 0.000 0.794 347 A HN 0.180 nan 8.150 nan 0.000 0.459 348 F N -2.410 117.689 119.950 0.248 0.000 2.791 348 F HA 0.485 5.068 4.527 0.094 0.000 0.316 348 F C 1.583 177.560 175.800 0.295 0.000 1.134 348 F CA -0.193 57.967 58.000 0.267 0.000 1.222 348 F CB -0.049 39.125 39.000 0.290 0.000 1.034 348 F HN 0.127 nan 8.300 nan 0.000 0.516 349 A N -0.308 122.751 122.820 0.400 0.000 2.195 349 A HA 0.125 4.502 4.320 0.095 0.000 0.210 349 A C 2.263 180.067 177.584 0.366 0.000 1.165 349 A CA 0.238 52.569 52.037 0.491 0.000 0.806 349 A CB -0.251 19.078 19.000 0.549 0.000 0.847 349 A HN 0.278 nan 8.150 nan 0.000 0.482 350 R N -0.149 120.496 120.500 0.242 0.000 2.066 350 R HA -0.085 4.312 4.340 0.095 0.000 0.232 350 R C 2.286 178.639 176.300 0.089 0.000 1.131 350 R CA 1.432 57.603 56.100 0.118 0.000 0.955 350 R CB -0.541 29.819 30.300 0.099 0.000 0.851 350 R HN 0.460 nan 8.270 nan 0.000 0.432 351 G N -0.707 108.187 108.800 0.157 0.000 2.469 351 G HA2 -0.267 3.750 3.960 0.095 0.000 0.219 351 G HA3 -0.267 3.750 3.960 0.095 0.000 0.219 351 G C 1.281 176.286 174.900 0.176 0.000 1.150 351 G CA 1.457 46.651 45.100 0.157 0.000 0.763 351 G HN 0.346 nan 8.290 nan 0.000 0.561 352 T N 0.375 115.081 114.554 0.254 0.000 2.857 352 T HA -0.022 4.385 4.350 0.095 0.000 0.266 352 T C 2.292 177.018 174.700 0.043 0.000 1.048 352 T CA 1.460 63.752 62.100 0.320 0.000 1.139 352 T CB -0.057 69.123 68.868 0.520 0.000 0.874 352 T HN 0.315 nan 8.240 nan 0.000 0.455 353 K N 2.289 122.498 120.400 -0.318 0.000 2.057 353 K HA 0.118 4.494 4.320 0.095 0.000 0.207 353 K C 2.235 178.598 176.600 -0.396 0.000 1.049 353 K CA 1.534 57.288 56.287 -0.888 0.000 0.931 353 K CB -0.828 31.142 32.500 -0.882 0.000 0.714 353 K HN 0.231 nan 8.250 nan 0.000 0.440 354 A N 0.510 123.219 122.820 -0.184 0.000 1.930 354 A HA -0.073 4.304 4.320 0.095 0.000 0.217 354 A C 2.092 179.634 177.584 -0.071 0.000 1.175 354 A CA 1.476 53.449 52.037 -0.106 0.000 0.627 354 A CB -0.691 18.274 19.000 -0.058 0.000 0.815 354 A HN 0.354 nan 8.150 nan 0.000 0.443 355 L N -1.124 120.072 121.223 -0.044 0.000 2.046 355 L HA -0.112 4.285 4.340 0.095 0.000 0.208 355 L C 2.383 179.213 176.870 -0.068 0.000 1.077 355 L CA 2.561 57.333 54.840 -0.113 0.000 0.747 355 L CB -0.660 41.246 42.059 -0.255 0.000 0.896 355 L HN 0.452 nan 8.230 nan 0.000 0.432 356 M N -0.317 119.340 119.600 0.095 0.000 2.080 356 M HA -0.218 4.319 4.480 0.095 0.000 0.260 356 M C 1.748 178.096 176.300 0.079 0.000 1.068 356 M CA 1.845 57.277 55.300 0.220 0.000 1.109 356 M CB -0.695 32.020 32.600 0.191 0.000 1.342 356 M HN 0.293 nan 8.290 nan 0.000 0.405 357 D N -0.044 120.342 120.400 -0.023 0.000 2.123 357 D HA -0.174 4.523 4.640 0.095 0.000 0.196 357 D C 1.962 178.258 176.300 -0.006 0.000 0.992 357 D CA 1.391 55.375 54.000 -0.026 0.000 0.833 357 D CB -0.410 40.352 40.800 -0.062 0.000 0.954 357 D HN 0.450 nan 8.370 nan 0.000 0.455 358 E N 0.469 120.656 120.200 -0.021 0.000 2.077 358 E HA -0.085 4.322 4.350 0.095 0.000 0.193 358 E C 2.471 179.069 176.600 -0.004 0.000 0.989 358 E CA 0.316 56.702 56.400 -0.022 0.000 0.800 358 E CB -0.287 29.386 29.700 -0.045 0.000 0.746 358 E HN 0.182 nan 8.360 nan 0.000 0.452 359 V N 1.071 120.994 119.914 0.015 0.000 2.427 359 V HA -0.180 3.996 4.120 0.095 0.000 0.248 359 V C 2.541 178.683 176.094 0.079 0.000 1.051 359 V CA 1.081 63.418 62.300 0.062 0.000 1.048 359 V CB -0.413 31.499 31.823 0.149 0.000 0.666 359 V HN 0.050 nan 8.190 nan 0.000 0.456 360 V N -0.275 119.686 119.914 0.078 0.000 2.307 360 V HA -0.259 3.918 4.120 0.095 0.000 0.245 360 V C 2.432 178.550 176.094 0.040 0.000 1.045 360 V CA 1.986 64.324 62.300 0.063 0.000 1.024 360 V CB -0.665 31.195 31.823 0.061 0.000 0.651 360 V HN 0.509 nan 8.190 nan 0.000 0.449 361 K N 0.343 120.759 120.400 0.027 0.000 2.044 361 K HA -0.217 4.159 4.320 0.095 0.000 0.210 361 K C 2.311 178.922 176.600 0.018 0.000 1.049 361 K CA 1.733 58.030 56.287 0.016 0.000 0.927 361 K CB -0.530 31.973 32.500 0.006 0.000 0.713 361 K HN 0.477 nan 8.250 nan 0.000 0.443 362 A N 0.839 123.671 122.820 0.021 0.000 1.908 362 A HA -0.193 4.184 4.320 0.095 0.000 0.218 362 A C 2.236 179.837 177.584 0.029 0.000 1.181 362 A CA 2.254 54.305 52.037 0.022 0.000 0.627 362 A CB -1.114 17.901 19.000 0.024 0.000 0.818 362 A HN 0.322 nan 8.150 nan 0.000 0.445 363 T N 0.276 114.854 114.554 0.040 0.000 2.720 363 T HA -0.133 4.274 4.350 0.095 0.000 0.268 363 T C 2.096 176.813 174.700 0.029 0.000 1.037 363 T CA 1.773 63.897 62.100 0.041 0.000 1.144 363 T CB -0.379 68.520 68.868 0.051 0.000 0.864 363 T HN 0.471 nan 8.240 nan 0.000 0.444 364 S N 1.367 117.082 115.700 0.025 0.000 2.474 364 S HA -0.072 4.454 4.470 0.095 0.000 0.235 364 S C 1.738 176.346 174.600 0.013 0.000 0.997 364 S CA 0.793 59.004 58.200 0.018 0.000 0.949 364 S CB -0.098 63.112 63.200 0.017 0.000 0.766 364 S HN 0.629 nan 8.310 nan 0.000 0.517 365 R N 0.133 120.641 120.500 0.013 0.000 2.546 365 R HA 0.518 4.915 4.340 0.095 0.000 0.320 365 R C 0.947 177.252 176.300 0.008 0.000 1.021 365 R CA 0.426 56.531 56.100 0.008 0.000 1.088 365 R CB -0.570 29.734 30.300 0.007 0.000 1.278 365 R HN 0.090 nan 8.270 nan 0.000 0.557 366 G N -0.482 108.324 108.800 0.010 0.000 2.148 366 G HA2 -0.275 3.742 3.960 0.095 0.000 0.203 366 G HA3 -0.275 3.742 3.960 0.095 0.000 0.203 366 G C 0.091 174.996 174.900 0.008 0.000 0.993 366 G CA -0.239 44.865 45.100 0.007 0.000 0.661 366 G HN 0.489 nan 8.290 nan 0.000 0.518 367 C N 1.300 120.610 119.300 0.017 0.000 2.637 367 C HA 0.574 5.091 4.460 0.095 0.000 0.418 367 C C 1.296 176.304 174.990 0.031 0.000 1.319 367 C CA -0.582 58.450 59.018 0.023 0.000 1.949 367 C CB -0.770 26.991 27.740 0.034 0.000 2.639 367 C HN 0.374 nan 8.230 nan 0.000 0.594 368 I N 6.282 126.865 120.570 0.022 0.000 2.337 368 I HA 0.238 4.465 4.170 0.095 0.000 0.291 368 I C 0.587 176.751 176.117 0.079 0.000 1.046 368 I CA 0.443 61.762 61.300 0.033 0.000 1.324 368 I CB 0.846 38.833 38.000 -0.021 0.000 1.409 368 I HN 0.785 nan 8.210 nan 0.000 0.494 369 T N 4.906 119.526 114.554 0.109 0.000 2.809 369 T HA 0.702 5.109 4.350 0.095 0.000 0.284 369 T C -0.559 174.244 174.700 0.171 0.000 0.992 369 T CA -0.626 61.563 62.100 0.148 0.000 0.957 369 T CB 1.134 70.082 68.868 0.134 0.000 0.942 369 T HN 0.298 nan 8.240 nan 0.000 0.439 370 I N 3.930 124.634 120.570 0.222 0.000 2.410 370 I HA 0.481 4.708 4.170 0.095 0.000 0.286 370 I C -0.556 175.708 176.117 0.245 0.000 1.009 370 I CA -0.990 60.449 61.300 0.231 0.000 1.111 370 I CB 1.681 39.857 38.000 0.293 0.000 1.262 370 I HN 0.572 nan 8.210 nan 0.000 0.443 371 I N 5.225 125.878 120.570 0.138 0.000 2.406 371 I HA 0.666 4.893 4.170 0.095 0.000 0.290 371 I C 0.293 176.406 176.117 -0.007 0.000 0.999 371 I CA -0.316 61.006 61.300 0.036 0.000 1.124 371 I CB 1.955 39.902 38.000 -0.089 0.000 1.289 371 I HN 0.667 nan 8.210 nan 0.000 0.441 372 G N 3.283 112.080 108.800 -0.004 0.000 2.612 372 G HA2 0.809 4.826 3.960 0.095 0.000 0.298 372 G HA3 0.809 4.826 3.960 0.095 0.000 0.298 372 G C -0.759 174.118 174.900 -0.039 0.000 1.336 372 G CA -0.725 44.399 45.100 0.039 0.000 0.953 372 G HN 0.981 nan 8.290 nan 0.000 0.482 373 G N -1.225 107.566 108.800 -0.015 0.000 2.375 373 G HA2 0.464 4.481 3.960 0.095 0.000 0.663 373 G HA3 0.464 4.481 3.960 0.095 0.000 0.663 373 G C 0.830 175.718 174.900 -0.020 0.000 1.391 373 G CA 0.144 45.230 45.100 -0.022 0.000 0.949 373 G HN 1.598 nan 8.290 nan 0.000 0.646 374 G N -0.417 108.392 108.800 0.016 0.000 2.459 374 G HA2 -0.082 3.934 3.960 0.095 0.000 0.217 374 G HA3 -0.082 3.934 3.960 0.095 0.000 0.217 374 G C 1.156 176.066 174.900 0.017 0.000 1.183 374 G CA 2.053 47.170 45.100 0.028 0.000 0.776 374 G HN 0.690 nan 8.290 nan 0.000 0.552 375 D N -0.060 120.358 120.400 0.031 0.000 2.162 375 D HA -0.036 4.661 4.640 0.095 0.000 0.203 375 D C 2.696 178.944 176.300 -0.086 0.000 0.967 375 D CA 1.304 55.351 54.000 0.078 0.000 0.840 375 D CB -0.392 40.504 40.800 0.159 0.000 0.972 375 D HN 0.233 nan 8.370 nan 0.000 0.482 376 T N 1.000 115.435 114.554 -0.199 0.000 2.867 376 T HA -0.032 4.375 4.350 0.095 0.000 0.268 376 T C 2.037 176.476 174.700 -0.435 0.000 1.057 376 T CA 1.112 62.945 62.100 -0.445 0.000 1.136 376 T CB -0.064 68.491 68.868 -0.521 0.000 0.874 376 T HN 0.150 nan 8.240 nan 0.000 0.466 377 A N 1.290 123.957 122.820 -0.255 0.000 2.066 377 A HA -0.029 4.348 4.320 0.095 0.000 0.218 377 A C 2.444 179.924 177.584 -0.175 0.000 1.157 377 A CA 1.395 53.312 52.037 -0.198 0.000 0.670 377 A CB -0.905 18.023 19.000 -0.120 0.000 0.804 377 A HN 0.444 nan 8.150 nan 0.000 0.453 378 T N -0.747 113.717 114.554 -0.150 0.000 2.904 378 T HA -0.140 4.267 4.350 0.095 0.000 0.267 378 T C 1.849 176.425 174.700 -0.207 0.000 1.059 378 T CA 1.327 63.378 62.100 -0.083 0.000 1.137 378 T CB -0.653 68.269 68.868 0.089 0.000 0.879 378 T HN 0.611 nan 8.240 nan 0.000 0.467 379 C N 1.131 120.120 119.300 -0.518 0.000 2.398 379 C HA -0.138 4.379 4.460 0.095 0.000 0.276 379 C C 3.064 177.903 174.990 -0.252 0.000 1.222 379 C CA 0.050 58.670 59.018 -0.664 0.000 1.746 379 C CB -1.528 25.838 27.740 -0.624 0.000 2.039 379 C HN 0.643 nan 8.230 nan 0.000 0.470 380 C N 0.956 120.157 119.300 -0.166 0.000 2.429 380 C HA -0.051 4.466 4.460 0.095 0.000 0.277 380 C C 3.156 178.123 174.990 -0.039 0.000 1.262 380 C CA 1.216 60.208 59.018 -0.043 0.000 1.733 380 C CB -1.572 26.121 27.740 -0.078 0.000 2.010 380 C HN 0.720 nan 8.230 nan 0.000 0.483 381 A N 0.577 123.341 122.820 -0.093 0.000 1.877 381 A HA -0.235 4.142 4.320 0.095 0.000 0.216 381 A C 2.200 179.723 177.584 -0.101 0.000 1.186 381 A CA 2.092 54.082 52.037 -0.078 0.000 0.620 381 A CB -0.618 18.335 19.000 -0.078 0.000 0.822 381 A HN 0.679 nan 8.150 nan 0.000 0.443 382 K N -1.631 118.639 120.400 -0.217 0.000 2.063 382 K HA -0.169 4.208 4.320 0.095 0.000 0.208 382 K C 1.051 177.459 176.600 -0.319 0.000 1.048 382 K CA 1.650 57.715 56.287 -0.369 0.000 0.928 382 K CB -0.176 31.907 32.500 -0.697 0.000 0.713 382 K HN 0.688 nan 8.250 nan 0.000 0.442 383 W N 0.878 122.210 121.300 0.054 0.000 3.123 383 W HA 0.220 4.939 4.660 0.097 0.000 0.383 383 W C 0.022 176.559 176.519 0.030 0.000 1.102 383 W CA -0.511 56.863 57.345 0.049 0.000 1.865 383 W CB -0.796 28.699 29.460 0.059 0.000 1.111 383 W HN 0.240 nan 8.180 nan 0.000 0.621 384 N N 1.175 119.965 118.700 0.151 0.000 2.738 384 N HA -0.208 4.589 4.740 0.095 0.000 0.249 384 N C 0.546 176.116 175.510 0.100 0.000 1.047 384 N CA 1.575 54.681 53.050 0.094 0.000 0.707 384 N CB -1.096 37.442 38.487 0.085 0.000 0.937 384 N HN 0.142 nan 8.380 nan 0.000 0.545 385 T N -4.212 110.407 114.554 0.108 0.000 3.092 385 T HA 0.224 4.631 4.350 0.095 0.000 0.258 385 T C 1.229 175.956 174.700 0.044 0.000 1.031 385 T CA 0.225 62.380 62.100 0.091 0.000 0.925 385 T CB 0.141 69.091 68.868 0.135 0.000 1.036 385 T HN 0.319 nan 8.240 nan 0.000 0.544 386 E N 1.769 121.978 120.200 0.015 0.000 2.130 386 E HA -0.160 4.247 4.350 0.095 0.000 0.196 386 E C 1.167 177.755 176.600 -0.021 0.000 0.998 386 E CA 1.439 57.826 56.400 -0.023 0.000 0.806 386 E CB -0.052 29.624 29.700 -0.040 0.000 0.738 386 E HN 0.522 nan 8.360 nan 0.000 0.459 387 D N -0.256 120.142 120.400 -0.003 0.000 2.340 387 D HA 0.005 4.702 4.640 0.095 0.000 0.220 387 D C 0.927 177.235 176.300 0.013 0.000 1.039 387 D CA 0.508 54.508 54.000 -0.001 0.000 0.866 387 D CB 0.267 41.069 40.800 0.003 0.000 0.913 387 D HN 0.123 nan 8.370 nan 0.000 0.523 388 K N 0.355 120.770 120.400 0.025 0.000 2.358 388 K HA 0.110 4.487 4.320 0.095 0.000 0.197 388 K C 0.842 177.470 176.600 0.046 0.000 1.025 388 K CA 0.034 56.343 56.287 0.037 0.000 1.104 388 K CB 1.487 34.016 32.500 0.049 0.000 0.855 388 K HN 0.015 nan 8.250 nan 0.000 0.531 389 V N -3.077 116.863 119.914 0.042 0.000 3.177 389 V HA 0.317 4.494 4.120 0.095 0.000 0.319 389 V C 1.102 177.222 176.094 0.043 0.000 1.125 389 V CA -0.708 61.625 62.300 0.056 0.000 1.029 389 V CB 1.806 33.673 31.823 0.073 0.000 1.119 389 V HN -0.113 nan 8.190 nan 0.000 0.452 390 S N -0.197 115.543 115.700 0.066 0.000 2.387 390 S HA 0.029 4.556 4.470 0.095 0.000 0.226 390 S C 0.349 174.986 174.600 0.062 0.000 1.026 390 S CA 1.768 60.015 58.200 0.079 0.000 0.972 390 S CB -0.424 62.848 63.200 0.119 0.000 0.814 390 S HN 1.033 nan 8.310 nan 0.000 0.477 391 H N -0.671 118.318 119.070 -0.136 0.000 3.137 391 H HA 0.465 5.078 4.556 0.095 0.000 0.336 391 H C -1.808 173.399 175.328 -0.203 0.000 1.055 391 H CA -0.510 55.343 56.048 -0.325 0.000 1.349 391 H CB 0.991 30.284 29.762 -0.781 0.000 1.939 391 H HN -0.108 nan 8.280 nan 0.000 0.487 392 V N 4.222 123.807 119.914 -0.550 0.000 2.347 392 V HA 0.424 4.601 4.120 0.095 0.000 0.280 392 V C 0.204 175.959 176.094 -0.565 0.000 1.021 392 V CA -0.489 61.578 62.300 -0.388 0.000 0.847 392 V CB 1.130 32.805 31.823 -0.247 0.000 0.990 392 V HN 0.775 nan 8.190 nan 0.000 0.444 393 S N 2.833 118.374 115.700 -0.266 0.000 2.565 393 S HA 0.332 4.859 4.470 0.095 0.000 0.290 393 S C 1.315 175.952 174.600 0.061 0.000 1.150 393 S CA 0.143 58.307 58.200 -0.060 0.000 1.058 393 S CB 1.706 65.136 63.200 0.383 0.000 1.032 393 S HN 0.986 nan 8.310 nan 0.000 0.510 394 T N 1.274 115.913 114.554 0.141 0.000 3.118 394 T HA 0.231 4.638 4.350 0.095 0.000 0.260 394 T C 0.811 175.655 174.700 0.240 0.000 1.139 394 T CA 0.311 62.514 62.100 0.171 0.000 1.085 394 T CB -0.444 68.541 68.868 0.194 0.000 0.934 394 T HN 0.672 nan 8.240 nan 0.000 0.518 395 G N -0.823 108.200 108.800 0.370 0.000 2.379 395 G HA2 0.589 4.606 3.960 0.095 0.000 0.327 395 G HA3 0.589 4.606 3.960 0.095 0.000 0.327 395 G C 0.431 175.364 174.900 0.055 0.000 1.145 395 G CA -0.341 44.844 45.100 0.141 0.000 0.905 395 G HN 0.313 nan 8.290 nan 0.000 0.466 396 G N 1.230 109.988 108.800 -0.069 0.000 2.495 396 G HA2 0.359 4.375 3.960 0.095 0.000 0.219 396 G HA3 0.359 4.375 3.960 0.095 0.000 0.219 396 G C 1.683 176.481 174.900 -0.171 0.000 1.875 396 G CA 0.928 45.987 45.100 -0.068 0.000 0.757 396 G HN 0.949 nan 8.290 nan 0.000 0.682 397 G N 1.307 109.975 108.800 -0.220 0.000 2.547 397 G HA2 -0.076 3.941 3.960 0.095 0.000 0.221 397 G HA3 -0.076 3.941 3.960 0.095 0.000 0.221 397 G C 2.025 176.470 174.900 -0.758 0.000 1.140 397 G CA 2.135 47.005 45.100 -0.384 0.000 0.760 397 G HN 0.821 nan 8.290 nan 0.000 0.583 398 A N 0.465 122.648 122.820 -1.062 0.000 1.902 398 A HA 0.024 4.400 4.320 0.095 0.000 0.217 398 A C 2.731 179.956 177.584 -0.598 0.000 1.181 398 A CA 2.302 53.774 52.037 -0.942 0.000 0.623 398 A CB -0.582 17.823 19.000 -0.992 0.000 0.818 398 A HN 0.345 nan 8.150 nan 0.000 0.443 399 S N 0.032 115.458 115.700 -0.457 0.000 2.368 399 S HA -0.076 4.451 4.470 0.095 0.000 0.224 399 S C 1.793 176.206 174.600 -0.311 0.000 1.029 399 S CA 1.394 59.328 58.200 -0.443 0.000 0.988 399 S CB -0.474 62.602 63.200 -0.206 0.000 0.838 399 S HN 0.516 nan 8.310 nan 0.000 0.462 400 L N 1.398 122.500 121.223 -0.202 0.000 2.131 400 L HA -0.130 4.267 4.340 0.095 0.000 0.210 400 L C 2.492 179.288 176.870 -0.123 0.000 1.092 400 L CA 1.218 55.986 54.840 -0.119 0.000 0.759 400 L CB -0.616 41.392 42.059 -0.085 0.000 0.903 400 L HN 0.372 nan 8.230 nan 0.000 0.435 401 E N 0.079 120.174 120.200 -0.175 0.000 2.152 401 E HA -0.139 4.268 4.350 0.095 0.000 0.192 401 E C 2.373 178.915 176.600 -0.098 0.000 0.983 401 E CA 0.723 57.053 56.400 -0.117 0.000 0.818 401 E CB -0.010 29.627 29.700 -0.106 0.000 0.758 401 E HN 0.508 nan 8.360 nan 0.000 0.467 402 L N 0.663 121.796 121.223 -0.151 0.000 2.046 402 L HA -0.191 4.206 4.340 0.095 0.000 0.208 402 L C 2.549 179.402 176.870 -0.028 0.000 1.077 402 L CA 0.499 55.279 54.840 -0.100 0.000 0.747 402 L CB -0.361 41.576 42.059 -0.202 0.000 0.896 402 L HN 0.192 nan 8.230 nan 0.000 0.432 403 L N 0.185 121.390 121.223 -0.030 0.000 2.079 403 L HA -0.223 4.174 4.340 0.095 0.000 0.210 403 L C 2.346 179.237 176.870 0.034 0.000 1.081 403 L CA 1.760 56.636 54.840 0.060 0.000 0.752 403 L CB -0.678 41.414 42.059 0.055 0.000 0.896 403 L HN 0.241 nan 8.230 nan 0.000 0.433 404 E N -0.592 119.605 120.200 -0.004 0.000 2.209 404 E HA -0.101 4.305 4.350 0.095 0.000 0.196 404 E C 1.370 177.978 176.600 0.013 0.000 0.993 404 E CA 0.832 57.231 56.400 -0.002 0.000 0.819 404 E CB -0.236 29.455 29.700 -0.014 0.000 0.745 404 E HN 0.717 nan 8.360 nan 0.000 0.477 405 G N 1.229 110.040 108.800 0.018 0.000 2.148 405 G HA2 -0.227 3.790 3.960 0.095 0.000 0.203 405 G HA3 -0.227 3.790 3.960 0.095 0.000 0.203 405 G C -0.072 174.838 174.900 0.017 0.000 0.993 405 G CA -0.088 45.028 45.100 0.026 0.000 0.661 405 G HN 0.101 nan 8.290 nan 0.000 0.518 406 K N 0.151 120.555 120.400 0.006 0.000 2.154 406 K HA 0.572 4.949 4.320 0.095 0.000 0.264 406 K C 0.565 177.170 176.600 0.009 0.000 1.008 406 K CA -0.632 55.657 56.287 0.003 0.000 0.937 406 K CB 1.911 34.407 32.500 -0.007 0.000 1.002 406 K HN 0.009 nan 8.250 nan 0.000 0.469 407 V N 4.056 123.978 119.914 0.013 0.000 2.530 407 V HA 0.100 4.276 4.120 0.095 0.000 0.282 407 V C 0.183 176.285 176.094 0.013 0.000 1.048 407 V CA -0.485 61.827 62.300 0.020 0.000 0.997 407 V CB 0.582 32.418 31.823 0.022 0.000 0.987 407 V HN 0.524 nan 8.190 nan 0.000 0.477 408 L N 7.577 128.811 121.223 0.018 0.000 2.331 408 L HA 0.243 4.640 4.340 0.095 0.000 0.278 408 L C -1.295 175.581 176.870 0.010 0.000 1.106 408 L CA -1.450 53.394 54.840 0.006 0.000 0.824 408 L CB 0.903 42.960 42.059 -0.003 0.000 1.142 408 L HN 0.445 nan 8.230 nan 0.000 0.443 409 P HA -0.183 nan 4.420 nan 0.000 0.216 409 P C 1.453 178.757 177.300 0.007 0.000 1.154 409 P CA 1.404 64.498 63.100 -0.009 0.000 0.865 409 P CB 0.207 31.884 31.700 -0.040 0.000 0.789 410 G N -0.894 107.912 108.800 0.009 0.000 2.443 410 G HA2 -0.180 3.837 3.960 0.095 0.000 0.219 410 G HA3 -0.180 3.837 3.960 0.095 0.000 0.219 410 G C 1.511 176.453 174.900 0.069 0.000 1.131 410 G CA 0.573 45.699 45.100 0.043 0.000 0.775 410 G HN 0.191 nan 8.290 nan 0.000 0.547 411 V N 0.821 120.773 119.914 0.064 0.000 2.446 411 V HA -0.076 4.101 4.120 0.095 0.000 0.244 411 V C 2.397 178.525 176.094 0.057 0.000 1.039 411 V CA 1.845 64.188 62.300 0.073 0.000 1.045 411 V CB -0.246 31.629 31.823 0.086 0.000 0.681 411 V HN 0.354 nan 8.190 nan 0.000 0.459 412 D N 1.018 121.443 120.400 0.043 0.000 2.149 412 D HA -0.164 4.533 4.640 0.095 0.000 0.198 412 D C 1.937 178.255 176.300 0.031 0.000 0.990 412 D CA 1.533 55.552 54.000 0.032 0.000 0.839 412 D CB -0.072 40.740 40.800 0.020 0.000 0.948 412 D HN 0.395 nan 8.370 nan 0.000 0.460 413 A N -0.333 122.509 122.820 0.036 0.000 2.206 413 A HA 0.149 4.526 4.320 0.095 0.000 0.211 413 A C 1.007 178.622 177.584 0.051 0.000 1.158 413 A CA -0.063 51.993 52.037 0.031 0.000 0.761 413 A CB -0.405 18.608 19.000 0.022 0.000 0.801 413 A HN 0.266 nan 8.150 nan 0.000 0.473 414 L N 0.683 121.949 121.223 0.072 0.000 2.467 414 L HA 0.104 4.501 4.340 0.095 0.000 0.270 414 L C 0.643 177.546 176.870 0.055 0.000 1.205 414 L CA -0.496 54.395 54.840 0.085 0.000 0.828 414 L CB 0.611 42.715 42.059 0.077 0.000 1.101 414 L HN 0.114 nan 8.230 nan 0.000 0.479 415 S N 1.306 117.040 115.700 0.056 0.000 2.568 415 S HA 0.061 4.588 4.470 0.095 0.000 0.282 415 S C 0.004 174.624 174.600 0.033 0.000 1.338 415 S CA -0.667 57.555 58.200 0.038 0.000 1.045 415 S CB 0.160 63.383 63.200 0.038 0.000 0.873 415 S HN 0.473 nan 8.310 nan 0.000 0.516 416 N N 1.789 120.505 118.700 0.025 0.000 2.530 416 N HA 0.263 5.060 4.740 0.095 0.000 0.277 416 N C 0.311 175.835 175.510 0.022 0.000 1.168 416 N CA -0.612 52.452 53.050 0.023 0.000 0.979 416 N CB 0.150 38.648 38.487 0.018 0.000 1.141 416 N HN 0.426 nan 8.380 nan 0.000 0.459 417 I N 0.000 120.583 120.570 0.022 0.000 2.984 417 I HA 0.000 4.227 4.170 0.095 0.000 0.288 417 I CA 0.000 61.313 61.300 0.021 0.000 1.566 417 I CB 0.000 38.013 38.000 0.021 0.000 1.214 417 I HN 0.000 nan 8.210 nan 0.000 0.494