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 2pa4_1_D DATA FIRST_RESID 11 DATA SEQUENCE AVKTVVVPAA GLGTRFLPAT KTVPKELLPV VDTPGIELIA AEAAELGATR DATA SEQUENCE LAIITAPNKA GVLAHFERSS ELEETLMERX XXDQVEIIRR AADLIKAVPV DATA SEQUENCE TQDKPLGLGH AVGLAESVLD DDEDVVAVML PDDLVLPTGV MERMAQVRAE DATA SEQUENCE FGGSVLCAVE VSEADVSKYG IFEIEADTKD SDVKKVKGMV EKPAIEDAPS DATA SEQUENCE RLAATGRYLL DRKIFDALRR ITPGAGGELQ LTDAIDLLID EGHPVHIVIH DATA SEQUENCE QGKRHDLGNP GGYIPACVDF GLSHPVYGAQ LKDAIKQILA EHEAAERI 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.599 177.584 0.024 0.000 1.274 11 A CA 0.000 52.050 52.037 0.022 0.000 0.836 11 A CB 0.000 19.014 19.000 0.024 0.000 0.831 12 V N 2.332 122.263 119.914 0.027 0.000 2.681 12 V HA 0.044 4.164 4.120 -0.000 0.000 0.306 12 V C 1.293 177.403 176.094 0.026 0.000 1.077 12 V CA 1.923 64.240 62.300 0.030 0.000 1.224 12 V CB 0.737 32.580 31.823 0.033 0.000 0.879 12 V HN 0.744 nan 8.190 nan 0.000 0.494 13 K N 2.067 122.482 120.400 0.026 0.000 2.344 13 K HA 0.173 4.493 4.320 -0.000 0.000 0.200 13 K C 0.494 177.105 176.600 0.018 0.000 1.132 13 K CA 0.358 56.657 56.287 0.021 0.000 0.935 13 K CB 0.687 33.199 32.500 0.019 0.000 1.089 13 K HN 0.769 nan 8.250 nan 0.000 0.496 14 T N 0.892 115.459 114.554 0.021 0.000 2.829 14 T HA 0.446 4.796 4.350 -0.000 0.000 0.280 14 T C -1.258 173.456 174.700 0.024 0.000 0.999 14 T CA -0.617 61.493 62.100 0.017 0.000 0.983 14 T CB 2.223 71.102 68.868 0.019 0.000 0.968 14 T HN -0.201 nan 8.240 nan 0.000 0.446 15 V N 3.525 123.447 119.914 0.014 0.000 2.448 15 V HA 0.374 4.494 4.120 -0.000 0.000 0.295 15 V C -0.108 175.994 176.094 0.013 0.000 1.025 15 V CA -0.811 61.502 62.300 0.023 0.000 0.859 15 V CB 1.961 33.799 31.823 0.025 0.000 0.988 15 V HN 0.732 nan 8.190 nan 0.000 0.431 16 V N 6.034 125.964 119.914 0.027 0.000 2.455 16 V HA 0.261 4.381 4.120 -0.000 0.000 0.273 16 V C 0.039 176.144 176.094 0.019 0.000 1.045 16 V CA -0.219 62.092 62.300 0.019 0.000 0.976 16 V CB 1.411 33.252 31.823 0.029 0.000 0.993 16 V HN 0.606 nan 8.190 nan 0.000 0.475 17 V N 8.228 128.143 119.914 0.001 0.000 2.284 17 V HA 0.306 4.426 4.120 -0.000 0.000 0.274 17 V C -2.423 173.678 176.094 0.013 0.000 1.023 17 V CA -1.883 60.424 62.300 0.012 0.000 0.808 17 V CB 1.403 33.222 31.823 -0.007 0.000 1.035 17 V HN 0.723 nan 8.190 nan 0.000 0.445 18 P HA 0.359 nan 4.420 nan 0.000 0.276 18 P C 0.098 177.419 177.300 0.035 0.000 1.243 18 P CA 0.115 63.231 63.100 0.028 0.000 0.768 18 P CB 1.202 32.921 31.700 0.032 0.000 0.856 19 A N 3.144 125.982 122.820 0.030 0.000 2.524 19 A HA 0.514 4.834 4.320 -0.000 0.000 0.267 19 A C 0.986 178.588 177.584 0.029 0.000 0.881 19 A CA 0.223 52.279 52.037 0.032 0.000 1.077 19 A CB -0.307 18.712 19.000 0.031 0.000 1.220 19 A HN 0.407 nan 8.150 nan 0.000 0.488 20 A N -0.197 122.643 122.820 0.033 0.000 2.423 20 A HA 0.570 4.890 4.320 -0.000 0.000 0.246 20 A C 1.196 178.800 177.584 0.033 0.000 1.278 20 A CA 0.566 52.622 52.037 0.032 0.000 0.903 20 A CB -0.372 18.651 19.000 0.038 0.000 0.997 20 A HN 0.898 nan 8.150 nan 0.000 0.510 21 G N -1.019 107.803 108.800 0.035 0.000 2.653 21 G HA2 0.390 4.350 3.960 -0.000 0.000 0.265 21 G HA3 0.390 4.350 3.960 -0.000 0.000 0.265 21 G C 0.687 175.605 174.900 0.030 0.000 1.237 21 G CA -0.504 44.617 45.100 0.035 0.000 0.946 21 G HN 0.217 nan 8.290 nan 0.000 0.522 22 L N 0.321 121.562 121.223 0.030 0.000 2.446 22 L HA 0.197 4.537 4.340 -0.000 0.000 0.219 22 L C 2.099 178.994 176.870 0.041 0.000 1.116 22 L CA 0.587 55.443 54.840 0.027 0.000 0.844 22 L CB -0.293 41.778 42.059 0.020 0.000 0.970 22 L HN 0.856 nan 8.230 nan 0.000 0.457 23 G N 1.231 110.067 108.800 0.061 0.000 2.323 23 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.292 23 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.292 23 G C 1.039 176.004 174.900 0.109 0.000 1.040 23 G CA 0.688 45.856 45.100 0.112 0.000 0.942 23 G HN 0.454 nan 8.290 nan 0.000 0.506 24 T N -2.209 112.376 114.554 0.052 0.000 2.869 24 T HA -0.150 4.200 4.350 -0.000 0.000 0.270 24 T C 2.134 176.834 174.700 -0.001 0.000 1.082 24 T CA 1.532 63.647 62.100 0.025 0.000 1.123 24 T CB -0.227 68.644 68.868 0.004 0.000 0.856 24 T HN 0.594 nan 8.240 nan 0.000 0.499 25 R N -0.335 120.137 120.500 -0.047 0.000 2.280 25 R HA 0.143 4.483 4.340 -0.000 0.000 0.207 25 R C 1.048 177.176 176.300 -0.287 0.000 1.043 25 R CA 0.728 56.711 56.100 -0.195 0.000 1.006 25 R CB -0.296 29.823 30.300 -0.302 0.000 0.885 25 R HN 0.510 nan 8.270 nan 0.000 0.467 26 F N 0.341 120.270 119.950 -0.035 0.000 2.653 26 F HA 0.233 4.760 4.527 -0.000 0.000 0.304 26 F C 0.652 176.429 175.800 -0.038 0.000 1.092 26 F CA -0.510 57.461 58.000 -0.048 0.000 1.279 26 F CB 0.449 39.396 39.000 -0.089 0.000 1.044 26 F HN -0.187 nan 8.300 nan 0.000 0.564 27 L N 2.516 123.807 121.223 0.112 0.000 2.439 27 L HA 0.101 4.441 4.340 -0.000 0.000 0.269 27 L C -0.808 176.092 176.870 0.051 0.000 1.179 27 L CA -1.200 53.679 54.840 0.067 0.000 0.828 27 L CB 0.340 42.420 42.059 0.035 0.000 1.106 27 L HN -0.063 nan 8.230 nan 0.000 0.467 28 P HA 0.023 nan 4.420 nan 0.000 0.245 28 P C 0.979 178.297 177.300 0.030 0.000 1.206 28 P CA 0.391 63.510 63.100 0.031 0.000 0.781 28 P CB 0.334 32.046 31.700 0.020 0.000 0.994 29 A N 1.218 124.063 122.820 0.041 0.000 1.940 29 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 29 A C 2.047 179.624 177.584 -0.011 0.000 1.176 29 A CA 2.305 54.349 52.037 0.011 0.000 0.631 29 A CB -1.819 17.182 19.000 0.002 0.000 0.814 29 A HN 0.391 nan 8.150 nan 0.000 0.446 30 T N -1.981 112.581 114.554 0.014 0.000 3.284 30 T HA 0.075 4.425 4.350 -0.000 0.000 0.252 30 T C 1.389 176.091 174.700 0.003 0.000 1.144 30 T CA 0.925 63.024 62.100 -0.002 0.000 1.021 30 T CB -0.078 68.813 68.868 0.038 0.000 0.984 30 T HN 0.588 nan 8.240 nan 0.000 0.545 31 K N 1.859 122.262 120.400 0.005 0.000 2.057 31 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 31 K C 2.193 178.791 176.600 -0.004 0.000 1.049 31 K CA 1.865 58.154 56.287 0.004 0.000 0.931 31 K CB -0.158 32.345 32.500 0.004 0.000 0.714 31 K HN 0.555 nan 8.250 nan 0.000 0.440 32 T N -3.133 111.414 114.554 -0.012 0.000 2.958 32 T HA 0.213 4.563 4.350 -0.000 0.000 0.256 32 T C 0.278 174.962 174.700 -0.027 0.000 0.983 32 T CA -0.497 61.594 62.100 -0.015 0.000 0.924 32 T CB 0.501 69.362 68.868 -0.012 0.000 1.136 32 T HN -0.115 nan 8.240 nan 0.000 0.506 33 V N 4.051 123.939 119.914 -0.043 0.000 2.407 33 V HA 0.454 4.574 4.120 -0.000 0.000 0.278 33 V C -2.531 173.509 176.094 -0.088 0.000 1.037 33 V CA -2.095 60.161 62.300 -0.073 0.000 0.900 33 V CB 1.274 33.035 31.823 -0.104 0.000 0.983 33 V HN 0.230 nan 8.190 nan 0.000 0.459 34 P HA 0.174 nan 4.420 nan 0.000 0.276 34 P C 0.631 177.833 177.300 -0.163 0.000 1.235 34 P CA -0.473 62.575 63.100 -0.086 0.000 0.772 34 P CB 0.549 32.215 31.700 -0.057 0.000 0.871 35 K N 2.939 123.235 120.400 -0.173 0.000 2.211 35 K HA -0.200 4.120 4.320 -0.000 0.000 0.204 35 K C 0.607 177.049 176.600 -0.264 0.000 1.047 35 K CA 1.731 57.829 56.287 -0.316 0.000 0.935 35 K CB -0.235 32.162 32.500 -0.172 0.000 0.728 35 K HN 0.228 nan 8.250 nan 0.000 0.452 36 E N 0.795 120.911 120.200 -0.141 0.000 2.409 36 E HA -0.014 4.336 4.350 -0.000 0.000 0.198 36 E C 1.310 177.818 176.600 -0.153 0.000 1.024 36 E CA 0.671 57.010 56.400 -0.101 0.000 0.861 36 E CB 0.062 29.743 29.700 -0.032 0.000 0.788 36 E HN 0.364 nan 8.360 nan 0.000 0.521 37 L N 0.032 121.134 121.223 -0.201 0.000 2.693 37 L HA 0.222 4.562 4.340 -0.000 0.000 0.235 37 L C 0.101 176.826 176.870 -0.241 0.000 1.127 37 L CA -0.318 54.378 54.840 -0.241 0.000 0.914 37 L CB 0.205 42.138 42.059 -0.210 0.000 1.193 37 L HN 0.051 nan 8.230 nan 0.000 0.502 38 L N 2.557 123.599 121.223 -0.302 0.000 2.485 38 L HA 0.122 4.462 4.340 -0.000 0.000 0.275 38 L C -1.925 174.870 176.870 -0.124 0.000 1.207 38 L CA -1.519 53.129 54.840 -0.319 0.000 0.855 38 L CB -0.013 41.602 42.059 -0.741 0.000 1.114 38 L HN -0.151 nan 8.230 nan 0.000 0.485 39 P HA 0.076 nan 4.420 nan 0.000 0.280 39 P C -0.608 176.735 177.300 0.072 0.000 1.244 39 P CA -0.250 62.852 63.100 0.003 0.000 0.784 39 P CB 1.262 32.950 31.700 -0.020 0.000 0.913 40 V N 5.457 125.337 119.914 -0.057 0.000 2.258 40 V HA 0.062 4.182 4.120 -0.000 0.000 0.258 40 V C 1.325 177.307 176.094 -0.186 0.000 1.121 40 V CA 0.248 62.431 62.300 -0.195 0.000 0.942 40 V CB -0.225 31.352 31.823 -0.410 0.000 1.170 40 V HN 0.587 nan 8.190 nan 0.000 0.487 41 V N 2.965 122.794 119.914 -0.143 0.000 0.621 41 V HA -0.344 3.776 4.120 -0.000 0.000 0.092 41 V C 1.261 177.295 176.094 -0.100 0.000 1.583 41 V CA 2.054 64.281 62.300 -0.121 0.000 3.311 41 V CB -1.263 30.546 31.823 -0.023 0.000 0.582 41 V HN 0.955 nan 8.190 nan 0.000 0.594 42 D N -1.447 118.926 120.400 -0.044 0.000 2.490 42 D HA 0.251 4.891 4.640 -0.000 0.000 0.246 42 D C 0.306 176.596 176.300 -0.016 0.000 1.196 42 D CA 0.939 54.929 54.000 -0.017 0.000 0.812 42 D CB 0.518 41.339 40.800 0.036 0.000 1.191 42 D HN 0.605 nan 8.370 nan 0.000 0.531 43 T N 2.548 117.075 114.554 -0.045 0.000 2.779 43 T HA 0.529 4.879 4.350 -0.000 0.000 0.280 43 T C -2.791 171.845 174.700 -0.106 0.000 0.987 43 T CA -1.457 60.608 62.100 -0.059 0.000 0.966 43 T CB 2.197 71.036 68.868 -0.049 0.000 0.933 43 T HN -0.126 nan 8.240 nan 0.000 0.442 44 P HA 0.144 nan 4.420 nan 0.000 0.269 44 P C 1.211 178.437 177.300 -0.125 0.000 1.209 44 P CA -0.106 62.888 63.100 -0.177 0.000 0.776 44 P CB 0.437 31.930 31.700 -0.344 0.000 0.876 45 G N 2.056 110.800 108.800 -0.093 0.000 2.442 45 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 45 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 45 G C 1.373 176.272 174.900 -0.001 0.000 1.141 45 G CA 0.286 45.361 45.100 -0.041 0.000 0.763 45 G HN 0.544 nan 8.290 nan 0.000 0.554 46 I N -0.004 120.565 120.570 -0.001 0.000 2.361 46 I HA -0.098 4.072 4.170 -0.000 0.000 0.251 46 I C 2.585 178.824 176.117 0.204 0.000 1.133 46 I CA 1.628 62.995 61.300 0.110 0.000 1.413 46 I CB 0.003 38.096 38.000 0.155 0.000 1.073 46 I HN 0.353 nan 8.210 nan 0.000 0.424 47 E N 0.465 120.705 120.200 0.067 0.000 2.112 47 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 47 E C 2.274 178.928 176.600 0.092 0.000 0.979 47 E CA 0.781 57.233 56.400 0.088 0.000 0.814 47 E CB -0.002 29.704 29.700 0.010 0.000 0.762 47 E HN 0.525 nan 8.360 nan 0.000 0.460 48 L N 0.375 121.622 121.223 0.039 0.000 2.093 48 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 48 L C 2.358 179.271 176.870 0.072 0.000 1.085 48 L CA 0.500 55.363 54.840 0.039 0.000 0.755 48 L CB -0.273 41.777 42.059 -0.014 0.000 0.904 48 L HN 0.215 nan 8.230 nan 0.000 0.435 49 I N 0.305 120.925 120.570 0.082 0.000 2.315 49 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 49 I C 2.702 178.881 176.117 0.103 0.000 1.117 49 I CA 1.373 62.724 61.300 0.085 0.000 1.404 49 I CB -0.704 37.343 38.000 0.079 0.000 1.071 49 I HN 0.115 nan 8.210 nan 0.000 0.419 50 A N 0.139 123.053 122.820 0.157 0.000 1.940 50 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 50 A C 2.475 180.138 177.584 0.132 0.000 1.176 50 A CA 1.984 54.129 52.037 0.181 0.000 0.631 50 A CB -0.979 18.248 19.000 0.379 0.000 0.814 50 A HN 0.408 nan 8.150 nan 0.000 0.446 51 A N -0.759 122.130 122.820 0.116 0.000 1.970 51 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 51 A C 1.967 179.595 177.584 0.073 0.000 1.170 51 A CA 1.445 53.536 52.037 0.089 0.000 0.645 51 A CB -0.389 18.660 19.000 0.082 0.000 0.816 51 A HN 0.656 nan 8.150 nan 0.000 0.447 52 E N 0.149 120.393 120.200 0.072 0.000 2.106 52 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 52 E C 2.077 178.708 176.600 0.052 0.000 0.984 52 E CA 0.948 57.383 56.400 0.059 0.000 0.806 52 E CB -0.212 29.520 29.700 0.054 0.000 0.750 52 E HN 0.534 nan 8.360 nan 0.000 0.458 53 A N 1.336 124.190 122.820 0.056 0.000 1.858 53 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 53 A C 2.446 180.057 177.584 0.045 0.000 1.190 53 A CA 1.793 53.858 52.037 0.047 0.000 0.617 53 A CB -0.926 18.100 19.000 0.044 0.000 0.827 53 A HN 0.407 nan 8.150 nan 0.000 0.443 54 A N -0.616 122.236 122.820 0.052 0.000 1.940 54 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 54 A C 2.004 179.613 177.584 0.041 0.000 1.176 54 A CA 1.825 53.891 52.037 0.048 0.000 0.631 54 A CB -0.576 18.459 19.000 0.058 0.000 0.814 54 A HN 0.644 nan 8.150 nan 0.000 0.446 55 E N -0.762 119.464 120.200 0.043 0.000 2.153 55 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 55 E C 1.867 178.487 176.600 0.033 0.000 0.988 55 E CA 1.142 57.565 56.400 0.038 0.000 0.811 55 E CB -0.133 29.592 29.700 0.041 0.000 0.746 55 E HN 0.656 nan 8.360 nan 0.000 0.466 56 L N -1.514 119.728 121.223 0.033 0.000 2.418 56 L HA 0.050 4.390 4.340 -0.000 0.000 0.218 56 L C 1.352 178.238 176.870 0.027 0.000 1.125 56 L CA 1.207 56.065 54.840 0.030 0.000 0.835 56 L CB 0.319 42.397 42.059 0.032 0.000 0.953 56 L HN 0.337 nan 8.230 nan 0.000 0.454 57 G N -1.178 107.639 108.800 0.028 0.000 2.428 57 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.199 57 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.199 57 G C 0.509 175.424 174.900 0.024 0.000 1.005 57 G CA -0.120 44.995 45.100 0.025 0.000 0.671 57 G HN 0.653 nan 8.290 nan 0.000 0.485 58 A N 0.876 123.711 122.820 0.025 0.000 2.587 58 A HA 0.498 4.818 4.320 -0.000 0.000 0.233 58 A C 1.528 179.124 177.584 0.020 0.000 1.049 58 A CA 2.129 54.179 52.037 0.022 0.000 0.754 58 A CB 0.142 19.155 19.000 0.023 0.000 0.977 58 A HN 1.624 nan 8.150 nan 0.000 0.509 59 T N -0.620 113.943 114.554 0.015 0.000 3.040 59 T HA 0.384 4.734 4.350 -0.000 0.000 0.266 59 T C 0.535 175.238 174.700 0.005 0.000 1.005 59 T CA -0.022 62.086 62.100 0.013 0.000 0.906 59 T CB 0.067 68.942 68.868 0.013 0.000 1.082 59 T HN 0.653 nan 8.240 nan 0.000 0.531 60 R N -0.025 120.473 120.500 -0.003 0.000 2.673 60 R HA 0.712 5.052 4.340 -0.000 0.000 0.281 60 R C -2.212 174.066 176.300 -0.037 0.000 0.991 60 R CA -0.848 55.239 56.100 -0.021 0.000 0.896 60 R CB 1.979 32.269 30.300 -0.017 0.000 1.201 60 R HN 0.111 nan 8.270 nan 0.000 0.457 61 L N 2.290 123.467 121.223 -0.077 0.000 2.345 61 L HA 0.550 4.890 4.340 -0.000 0.000 0.274 61 L C -0.871 175.927 176.870 -0.120 0.000 0.999 61 L CA -0.113 54.660 54.840 -0.112 0.000 0.849 61 L CB 1.793 43.728 42.059 -0.207 0.000 1.220 61 L HN 0.800 nan 8.230 nan 0.000 0.422 62 A N 6.800 129.576 122.820 -0.073 0.000 2.666 62 A HA 0.513 4.833 4.320 -0.000 0.000 0.312 62 A C -0.058 177.486 177.584 -0.065 0.000 1.471 62 A CA -0.293 51.708 52.037 -0.061 0.000 1.134 62 A CB -0.751 18.231 19.000 -0.029 0.000 1.129 62 A HN 0.645 nan 8.150 nan 0.000 0.539 63 I N 4.167 124.680 120.570 -0.095 0.000 2.337 63 I HA 0.126 4.296 4.170 -0.000 0.000 0.291 63 I C -0.189 175.903 176.117 -0.041 0.000 1.046 63 I CA -0.436 60.814 61.300 -0.082 0.000 1.324 63 I CB 0.663 38.584 38.000 -0.131 0.000 1.409 63 I HN 0.405 nan 8.210 nan 0.000 0.494 64 I N 6.689 127.247 120.570 -0.019 0.000 2.396 64 I HA 0.184 4.354 4.170 -0.000 0.000 0.289 64 I C 0.675 176.796 176.117 0.007 0.000 1.056 64 I CA 0.262 61.558 61.300 -0.005 0.000 1.365 64 I CB 0.169 38.171 38.000 0.004 0.000 1.407 64 I HN 0.583 nan 8.210 nan 0.000 0.509 65 T N 3.219 117.778 114.554 0.009 0.000 2.910 65 T HA 0.874 5.224 4.350 -0.000 0.000 0.287 65 T C -0.189 174.524 174.700 0.022 0.000 1.050 65 T CA -0.901 61.210 62.100 0.018 0.000 1.011 65 T CB 2.297 71.177 68.868 0.019 0.000 1.195 65 T HN 0.653 nan 8.240 nan 0.000 0.540 66 A N 0.574 123.408 122.820 0.022 0.000 2.354 66 A HA 0.771 5.091 4.320 -0.000 0.000 0.321 66 A C -1.980 175.615 177.584 0.018 0.000 1.125 66 A CA -2.074 49.975 52.037 0.021 0.000 0.799 66 A CB 0.619 19.631 19.000 0.020 0.000 1.293 66 A HN 0.574 nan 8.150 nan 0.000 0.452 67 P HA -0.127 nan 4.420 nan 0.000 0.216 67 P C 0.584 177.891 177.300 0.012 0.000 1.150 67 P CA 1.337 64.444 63.100 0.013 0.000 0.843 67 P CB 0.187 31.893 31.700 0.010 0.000 0.787 68 N N -0.751 117.955 118.700 0.011 0.000 2.295 68 N HA 0.047 4.787 4.740 -0.000 0.000 0.221 68 N C 0.133 175.648 175.510 0.009 0.000 1.129 68 N CA 0.348 53.403 53.050 0.009 0.000 0.836 68 N CB 0.178 38.669 38.487 0.006 0.000 1.040 68 N HN 0.288 nan 8.380 nan 0.000 0.494 69 K N 0.007 120.415 120.400 0.014 0.000 3.084 69 K HA 0.338 4.658 4.320 -0.000 0.000 0.210 69 K C 0.863 177.479 176.600 0.026 0.000 1.137 69 K CA -0.238 56.058 56.287 0.015 0.000 1.010 69 K CB 0.951 33.461 32.500 0.015 0.000 0.806 69 K HN -0.072 nan 8.250 nan 0.000 0.460 70 A N 1.002 123.837 122.820 0.025 0.000 1.986 70 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 70 A C 2.163 179.776 177.584 0.049 0.000 1.171 70 A CA 2.212 54.269 52.037 0.033 0.000 0.640 70 A CB -0.817 18.198 19.000 0.025 0.000 0.811 70 A HN 0.553 nan 8.150 nan 0.000 0.451 71 G N -0.471 108.353 108.800 0.041 0.000 2.442 71 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.219 71 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.219 71 G C 1.502 176.457 174.900 0.093 0.000 1.141 71 G CA 1.262 46.394 45.100 0.053 0.000 0.763 71 G HN 0.349 nan 8.290 nan 0.000 0.554 72 V N 0.919 120.884 119.914 0.086 0.000 2.231 72 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 72 V C 2.691 178.950 176.094 0.276 0.000 1.054 72 V CA 2.045 64.429 62.300 0.141 0.000 1.015 72 V CB -0.644 31.238 31.823 0.098 0.000 0.638 72 V HN 0.413 nan 8.190 nan 0.000 0.444 73 L N 0.678 122.023 121.223 0.204 0.000 2.109 73 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 73 L C 2.420 179.443 176.870 0.255 0.000 1.086 73 L CA 2.181 57.160 54.840 0.232 0.000 0.760 73 L CB -0.888 41.235 42.059 0.106 0.000 0.910 73 L HN 0.198 nan 8.230 nan 0.000 0.437 74 A N -1.000 121.917 122.820 0.163 0.000 1.986 74 A HA -0.347 3.973 4.320 -0.000 0.000 0.220 74 A C 2.226 179.869 177.584 0.098 0.000 1.171 74 A CA 1.938 54.041 52.037 0.110 0.000 0.640 74 A CB -1.222 17.820 19.000 0.070 0.000 0.811 74 A HN 0.765 nan 8.150 nan 0.000 0.451 75 H N -1.836 117.247 119.070 0.022 0.000 2.422 75 H HA -0.105 4.451 4.556 -0.000 0.000 0.298 75 H C 0.963 176.120 175.328 -0.285 0.000 1.098 75 H CA 1.903 57.857 56.048 -0.155 0.000 1.315 75 H CB -0.213 29.392 29.762 -0.260 0.000 1.382 75 H HN 0.518 nan 8.280 nan 0.000 0.523 76 F N 0.177 120.147 119.950 0.033 0.000 2.727 76 F HA 0.257 4.783 4.527 -0.000 0.000 0.302 76 F C 0.774 176.558 175.800 -0.026 0.000 1.097 76 F CA -0.099 57.898 58.000 -0.004 0.000 1.330 76 F CB 0.342 39.370 39.000 0.047 0.000 1.084 76 F HN 0.108 nan 8.300 nan 0.000 0.578 77 E N 0.005 120.262 120.200 0.094 0.000 2.259 77 E HA 0.408 4.758 4.350 -0.000 0.000 0.257 77 E C 0.001 176.595 176.600 -0.010 0.000 0.998 77 E CA -1.095 55.335 56.400 0.051 0.000 0.866 77 E CB 1.101 30.834 29.700 0.055 0.000 1.220 77 E HN -0.152 nan 8.360 nan 0.000 0.415 78 R N 0.468 120.964 120.500 -0.006 0.000 2.390 78 R HA 0.263 4.603 4.340 -0.000 0.000 0.291 78 R C -0.549 175.736 176.300 -0.024 0.000 1.070 78 R CA -0.206 55.881 56.100 -0.022 0.000 1.014 78 R CB 1.078 31.371 30.300 -0.011 0.000 1.007 78 R HN 0.258 nan 8.270 nan 0.000 0.466 79 S N 1.301 116.979 115.700 -0.036 0.000 2.665 79 S HA 0.116 4.586 4.470 -0.000 0.000 0.230 79 S C 0.971 175.558 174.600 -0.022 0.000 1.326 79 S CA -0.289 57.894 58.200 -0.030 0.000 1.055 79 S CB 0.489 63.665 63.200 -0.041 0.000 1.178 79 S HN 0.506 nan 8.310 nan 0.000 0.489 80 S N 2.674 118.366 115.700 -0.014 0.000 2.345 80 S HA -0.110 4.360 4.470 -0.000 0.000 0.220 80 S C 1.908 176.503 174.600 -0.009 0.000 1.031 80 S CA 0.884 59.077 58.200 -0.010 0.000 0.996 80 S CB -0.136 63.060 63.200 -0.006 0.000 0.882 80 S HN 0.700 nan 8.310 nan 0.000 0.445 81 E N 0.918 121.113 120.200 -0.008 0.000 2.035 81 E HA -0.243 4.107 4.350 -0.000 0.000 0.204 81 E C 2.179 178.774 176.600 -0.008 0.000 1.025 81 E CA 1.514 57.910 56.400 -0.006 0.000 0.835 81 E CB -0.497 29.200 29.700 -0.005 0.000 0.764 81 E HN 0.327 nan 8.360 nan 0.000 0.457 82 L N 1.443 122.659 121.223 -0.011 0.000 2.131 82 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 82 L C 1.939 178.801 176.870 -0.014 0.000 1.092 82 L CA 1.727 56.560 54.840 -0.013 0.000 0.759 82 L CB -0.154 41.895 42.059 -0.017 0.000 0.903 82 L HN 0.053 nan 8.230 nan 0.000 0.435 83 E N -0.462 119.728 120.200 -0.016 0.000 2.107 83 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 83 E C 1.970 178.564 176.600 -0.010 0.000 0.982 83 E CA 1.199 57.589 56.400 -0.016 0.000 0.809 83 E CB -0.062 29.628 29.700 -0.017 0.000 0.756 83 E HN 0.611 nan 8.360 nan 0.000 0.459 84 E N -0.166 120.029 120.200 -0.008 0.000 2.338 84 E HA -0.090 4.260 4.350 -0.000 0.000 0.197 84 E C 1.492 178.089 176.600 -0.005 0.000 1.007 84 E CA 0.952 57.349 56.400 -0.006 0.000 0.849 84 E CB 0.182 29.880 29.700 -0.005 0.000 0.774 84 E HN 0.151 nan 8.360 nan 0.000 0.506 85 T N 0.495 115.046 114.554 -0.005 0.000 3.044 85 T HA 0.075 4.425 4.350 -0.000 0.000 0.255 85 T C 1.833 176.530 174.700 -0.003 0.000 1.073 85 T CA 0.167 62.264 62.100 -0.004 0.000 1.125 85 T CB 0.187 69.052 68.868 -0.004 0.000 0.908 85 T HN 0.048 nan 8.240 nan 0.000 0.480 86 L N 0.432 121.652 121.223 -0.005 0.000 2.049 86 L HA 0.049 4.389 4.340 -0.000 0.000 0.203 86 L C 2.730 179.599 176.870 -0.003 0.000 1.074 86 L CA 0.851 55.688 54.840 -0.004 0.000 0.749 86 L CB -0.382 41.673 42.059 -0.007 0.000 0.907 86 L HN 0.197 nan 8.230 nan 0.000 0.439 87 M N -0.340 119.258 119.600 -0.004 0.000 2.106 87 M HA -0.264 4.216 4.480 -0.000 0.000 0.259 87 M C 2.111 178.410 176.300 -0.002 0.000 1.068 87 M CA 1.744 57.042 55.300 -0.003 0.000 1.100 87 M CB -0.891 31.707 32.600 -0.003 0.000 1.351 87 M HN 0.296 nan 8.290 nan 0.000 0.404 88 E N 0.032 120.231 120.200 -0.002 0.000 2.169 88 E HA -0.213 4.137 4.350 -0.000 0.000 0.202 88 E C 0.560 177.160 176.600 0.000 0.000 1.016 88 E CA 1.238 57.637 56.400 -0.001 0.000 0.817 88 E CB -0.041 29.659 29.700 -0.001 0.000 0.736 88 E HN 0.531 nan 8.360 nan 0.000 0.462 94 Q N 0.398 120.199 119.800 0.002 0.000 2.369 94 Q HA 0.313 4.652 4.340 -0.000 0.000 0.254 94 Q C 1.946 177.940 176.000 -0.009 0.000 0.858 94 Q CA 0.553 56.357 55.803 0.002 0.000 0.961 94 Q CB 1.256 29.997 28.738 0.005 0.000 1.119 94 Q HN 0.100 nan 8.270 nan 0.000 0.538 95 V N 1.087 120.995 119.914 -0.010 0.000 2.548 95 V HA -0.203 3.917 4.120 -0.000 0.000 0.249 95 V C 1.606 177.687 176.094 -0.020 0.000 1.055 95 V CA 1.722 64.012 62.300 -0.018 0.000 1.065 95 V CB -0.385 31.430 31.823 -0.014 0.000 0.681 95 V HN 0.356 nan 8.190 nan 0.000 0.462 96 E N 0.333 120.526 120.200 -0.012 0.000 2.005 96 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 96 E C 2.320 178.910 176.600 -0.017 0.000 1.010 96 E CA 1.623 58.017 56.400 -0.010 0.000 0.825 96 E CB -0.263 29.435 29.700 -0.003 0.000 0.769 96 E HN 0.314 nan 8.360 nan 0.000 0.456 97 I N 1.646 122.210 120.570 -0.011 0.000 2.147 97 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 97 I C 2.698 178.788 176.117 -0.045 0.000 1.059 97 I CA 1.699 62.991 61.300 -0.013 0.000 1.320 97 I CB -0.928 37.076 38.000 0.007 0.000 1.021 97 I HN 0.289 nan 8.210 nan 0.000 0.415 98 I N -2.279 118.254 120.570 -0.061 0.000 3.111 98 I HA -0.092 4.078 4.170 -0.000 0.000 0.272 98 I C 2.152 178.183 176.117 -0.144 0.000 1.268 98 I CA 0.909 62.139 61.300 -0.116 0.000 1.467 98 I CB -0.334 37.605 38.000 -0.103 0.000 1.087 98 I HN 0.046 nan 8.210 nan 0.000 0.467 99 R N 0.908 121.354 120.500 -0.091 0.000 2.312 99 R HA 0.178 4.518 4.340 -0.000 0.000 0.205 99 R C 1.948 178.207 176.300 -0.069 0.000 0.904 99 R CA -0.061 55.992 56.100 -0.078 0.000 1.052 99 R CB -0.227 30.048 30.300 -0.042 0.000 1.014 99 R HN 0.444 nan 8.270 nan 0.000 0.503 100 R N 1.079 121.537 120.500 -0.070 0.000 2.132 100 R HA -0.170 4.170 4.340 -0.000 0.000 0.233 100 R C 1.981 178.264 176.300 -0.028 0.000 1.125 100 R CA 2.132 58.209 56.100 -0.039 0.000 0.914 100 R CB -0.307 29.980 30.300 -0.022 0.000 0.845 100 R HN 0.150 nan 8.270 nan 0.000 0.431 101 A N 0.506 123.270 122.820 -0.094 0.000 1.917 101 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 101 A C 2.333 179.976 177.584 0.098 0.000 1.182 101 A CA 2.114 54.111 52.037 -0.067 0.000 0.633 101 A CB -0.754 17.984 19.000 -0.436 0.000 0.819 101 A HN 0.584 nan 8.150 nan 0.000 0.448 102 A N 0.435 123.264 122.820 0.015 0.000 2.019 102 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 102 A C 1.775 179.417 177.584 0.096 0.000 1.164 102 A CA 1.993 54.100 52.037 0.117 0.000 0.644 102 A CB -0.486 18.539 19.000 0.042 0.000 0.805 102 A HN 0.688 nan 8.150 nan 0.000 0.449 103 D N -0.249 120.184 120.400 0.055 0.000 2.323 103 D HA -0.023 4.617 4.640 -0.000 0.000 0.209 103 D C 1.631 177.968 176.300 0.061 0.000 0.973 103 D CA 0.473 54.501 54.000 0.047 0.000 0.874 103 D CB -0.452 40.363 40.800 0.024 0.000 0.930 103 D HN 0.431 nan 8.370 nan 0.000 0.521 104 L N -0.465 120.809 121.223 0.086 0.000 2.056 104 L HA 0.182 4.522 4.340 -0.000 0.000 0.207 104 L C 1.341 178.266 176.870 0.091 0.000 1.078 104 L CA 0.772 55.667 54.840 0.092 0.000 0.749 104 L CB 0.086 42.218 42.059 0.123 0.000 0.901 104 L HN 0.109 nan 8.230 nan 0.000 0.433 105 I N -1.973 118.665 120.570 0.114 0.000 3.021 105 I HA 0.128 4.298 4.170 -0.000 0.000 0.305 105 I C -1.078 175.075 176.117 0.060 0.000 1.434 105 I CA -0.820 60.524 61.300 0.072 0.000 0.969 105 I CB 2.096 40.131 38.000 0.059 0.000 1.328 105 I HN -0.231 nan 8.210 nan 0.000 0.486 106 K N 4.154 124.564 120.400 0.016 0.000 2.284 106 K HA 0.620 4.940 4.320 -0.000 0.000 0.287 106 K C -0.600 175.961 176.600 -0.065 0.000 1.081 106 K CA -0.278 56.007 56.287 -0.004 0.000 0.910 106 K CB 1.015 33.514 32.500 -0.002 0.000 1.088 106 K HN 0.585 nan 8.250 nan 0.000 0.478 107 A N 3.898 126.658 122.820 -0.100 0.000 2.366 107 A HA 0.362 4.682 4.320 -0.000 0.000 0.272 107 A C -0.615 176.902 177.584 -0.111 0.000 1.135 107 A CA -0.585 51.324 52.037 -0.213 0.000 0.804 107 A CB 0.780 19.572 19.000 -0.346 0.000 1.064 107 A HN 0.497 nan 8.150 nan 0.000 0.499 108 V N 5.943 125.790 119.914 -0.111 0.000 2.378 108 V HA 0.376 4.496 4.120 -0.000 0.000 0.288 108 V C -2.329 173.725 176.094 -0.067 0.000 1.016 108 V CA -1.520 60.740 62.300 -0.066 0.000 0.840 108 V CB 1.568 33.360 31.823 -0.051 0.000 0.994 108 V HN 0.834 nan 8.190 nan 0.000 0.431 109 P HA 0.349 nan 4.420 nan 0.000 0.280 109 P C -0.891 176.392 177.300 -0.029 0.000 1.244 109 P CA -0.242 62.838 63.100 -0.033 0.000 0.784 109 P CB 1.597 33.289 31.700 -0.013 0.000 0.913 110 V N 3.583 123.481 119.914 -0.027 0.000 2.447 110 V HA 0.222 4.342 4.120 -0.000 0.000 0.292 110 V C 0.153 176.238 176.094 -0.014 0.000 1.021 110 V CA -0.355 61.929 62.300 -0.027 0.000 0.850 110 V CB 1.719 33.520 31.823 -0.036 0.000 1.005 110 V HN 0.488 nan 8.190 nan 0.000 0.426 111 T N 4.643 119.193 114.554 -0.007 0.000 2.869 111 T HA 0.338 4.688 4.350 -0.000 0.000 0.295 111 T C -0.161 174.550 174.700 0.019 0.000 0.987 111 T CA -0.099 62.005 62.100 0.007 0.000 1.109 111 T CB 1.054 69.927 68.868 0.008 0.000 0.932 111 T HN 0.723 nan 8.240 nan 0.000 0.518 112 Q N 2.730 122.552 119.800 0.037 0.000 2.401 112 Q HA 0.159 4.499 4.340 -0.000 0.000 0.260 112 Q C -0.080 175.957 176.000 0.061 0.000 1.034 112 Q CA -0.621 55.228 55.803 0.077 0.000 0.737 112 Q CB 0.777 29.577 28.738 0.104 0.000 1.227 112 Q HN 0.583 nan 8.270 nan 0.000 0.488 113 D N 2.874 123.307 120.400 0.055 0.000 2.123 113 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 113 D C -0.348 175.963 176.300 0.018 0.000 0.992 113 D CA 1.588 55.606 54.000 0.030 0.000 0.833 113 D CB 0.454 41.268 40.800 0.023 0.000 0.954 113 D HN 0.398 nan 8.370 nan 0.000 0.455 114 K N -0.116 120.291 120.400 0.011 0.000 2.375 114 K HA 0.328 4.648 4.320 -0.000 0.000 0.249 114 K C -2.586 174.005 176.600 -0.014 0.000 0.942 114 K CA -1.647 54.632 56.287 -0.014 0.000 0.806 114 K CB 2.853 35.328 32.500 -0.040 0.000 1.227 114 K HN -0.190 nan 8.250 nan 0.000 0.430 115 P HA 0.147 nan 4.420 nan 0.000 0.232 115 P C -0.152 177.132 177.300 -0.026 0.000 1.814 115 P CA -0.140 62.963 63.100 0.004 0.000 1.085 115 P CB 0.111 31.818 31.700 0.012 0.000 1.901 116 L N 0.739 121.914 121.223 -0.081 0.000 2.610 116 L HA 0.299 4.639 4.340 -0.000 0.000 0.232 116 L C 1.153 177.995 176.870 -0.047 0.000 1.149 116 L CA 0.479 55.231 54.840 -0.147 0.000 0.872 116 L CB -0.544 41.257 42.059 -0.430 0.000 0.992 116 L HN 0.453 nan 8.230 nan 0.000 0.447 117 G N -0.996 107.821 108.800 0.029 0.000 2.317 117 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.445 117 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.445 117 G C -0.388 174.562 174.900 0.084 0.000 1.486 117 G CA -0.479 44.654 45.100 0.055 0.000 0.991 117 G HN -0.186 nan 8.290 nan 0.000 0.660 118 L N 1.673 122.927 121.223 0.052 0.000 2.042 118 L HA 0.173 4.513 4.340 -0.000 0.000 0.210 118 L C 2.704 179.581 176.870 0.011 0.000 1.076 118 L CA 3.749 58.608 54.840 0.031 0.000 0.749 118 L CB -0.894 41.179 42.059 0.023 0.000 0.893 118 L HN 1.141 nan 8.230 nan 0.000 0.432 119 G N -1.730 107.079 108.800 0.016 0.000 2.421 119 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.216 119 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.216 119 G C 1.691 176.621 174.900 0.049 0.000 1.171 119 G CA 0.892 45.995 45.100 0.005 0.000 0.775 119 G HN 0.629 nan 8.290 nan 0.000 0.543 120 H N 1.239 120.309 119.070 0.000 0.000 2.319 120 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 120 H C 2.797 178.133 175.328 0.013 0.000 1.092 120 H CA 1.660 57.714 56.048 0.009 0.000 1.302 120 H CB -0.157 29.607 29.762 0.004 0.000 1.373 120 H HN 0.301 nan 8.280 nan 0.000 0.497 121 A N 0.551 123.411 122.820 0.065 0.000 1.883 121 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 121 A C 2.868 180.428 177.584 -0.040 0.000 1.186 121 A CA 1.778 53.818 52.037 0.005 0.000 0.624 121 A CB -1.014 18.012 19.000 0.045 0.000 0.822 121 A HN 0.317 nan 8.150 nan 0.000 0.444 122 V N -0.003 119.899 119.914 -0.019 0.000 2.392 122 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 122 V C 2.780 178.945 176.094 0.118 0.000 1.059 122 V CA 1.915 64.224 62.300 0.016 0.000 1.051 122 V CB -1.417 30.376 31.823 -0.050 0.000 0.658 122 V HN 0.644 nan 8.190 nan 0.000 0.455 123 G N -0.188 108.643 108.800 0.052 0.000 2.442 123 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 123 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 123 G C 1.522 176.341 174.900 -0.135 0.000 1.141 123 G CA 0.783 45.917 45.100 0.057 0.000 0.763 123 G HN 0.501 nan 8.290 nan 0.000 0.554 124 L N 0.561 121.667 121.223 -0.194 0.000 2.265 124 L HA -0.038 4.302 4.340 -0.000 0.000 0.215 124 L C 3.162 179.942 176.870 -0.150 0.000 1.117 124 L CA 0.713 55.438 54.840 -0.192 0.000 0.782 124 L CB -0.230 41.727 42.059 -0.170 0.000 0.914 124 L HN 0.323 nan 8.230 nan 0.000 0.441 125 A N -0.567 122.192 122.820 -0.102 0.000 2.123 125 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 125 A C 2.171 179.635 177.584 -0.200 0.000 1.152 125 A CA 0.766 52.756 52.037 -0.079 0.000 0.728 125 A CB -0.252 18.769 19.000 0.035 0.000 0.814 125 A HN 0.430 nan 8.150 nan 0.000 0.464 126 E N 0.940 120.834 120.200 -0.510 0.000 2.068 126 E HA -0.280 4.070 4.350 -0.000 0.000 0.207 126 E C 2.061 178.410 176.600 -0.419 0.000 1.032 126 E CA 2.191 58.048 56.400 -0.905 0.000 0.839 126 E CB -0.162 28.709 29.700 -1.381 0.000 0.758 126 E HN 0.724 nan 8.360 nan 0.000 0.457 127 S N -0.700 114.823 115.700 -0.296 0.000 2.500 127 S HA -0.071 4.399 4.470 -0.000 0.000 0.239 127 S C 1.806 176.333 174.600 -0.120 0.000 0.989 127 S CA 0.979 59.072 58.200 -0.178 0.000 0.951 127 S CB 0.311 63.428 63.200 -0.138 0.000 0.759 127 S HN 0.168 nan 8.310 nan 0.000 0.523 128 V N 0.895 120.741 119.914 -0.114 0.000 2.992 128 V HA 0.295 4.415 4.120 -0.000 0.000 0.250 128 V C 0.972 177.040 176.094 -0.044 0.000 1.090 128 V CA 0.300 62.559 62.300 -0.068 0.000 1.101 128 V CB -0.409 31.379 31.823 -0.058 0.000 0.743 128 V HN 0.454 nan 8.190 nan 0.000 0.468 129 L N 0.934 122.134 121.223 -0.039 0.000 2.426 129 L HA 0.202 4.542 4.340 -0.000 0.000 0.271 129 L C 0.162 177.028 176.870 -0.007 0.000 1.169 129 L CA -0.243 54.597 54.840 -0.001 0.000 0.836 129 L CB 0.073 42.159 42.059 0.045 0.000 1.112 129 L HN 0.148 nan 8.230 nan 0.000 0.465 130 D N 1.268 121.670 120.400 0.004 0.000 2.400 130 D HA -0.014 4.626 4.640 -0.000 0.000 0.238 130 D C 0.706 177.011 176.300 0.009 0.000 1.157 130 D CA -0.044 53.957 54.000 0.003 0.000 0.889 130 D CB 0.872 41.676 40.800 0.006 0.000 1.199 130 D HN 0.474 nan 8.370 nan 0.000 0.436 131 D N 0.102 120.505 120.400 0.004 0.000 2.178 131 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 131 D C 0.724 177.035 176.300 0.018 0.000 0.980 131 D CA 0.871 54.876 54.000 0.009 0.000 0.842 131 D CB 0.077 40.878 40.800 0.002 0.000 0.948 131 D HN 0.340 nan 8.370 nan 0.000 0.472 132 D N 0.618 121.029 120.400 0.017 0.000 2.363 132 D HA -0.025 4.615 4.640 -0.000 0.000 0.220 132 D C 0.150 176.466 176.300 0.027 0.000 0.994 132 D CA 0.388 54.400 54.000 0.020 0.000 0.890 132 D CB -0.182 40.627 40.800 0.015 0.000 0.906 132 D HN 0.370 nan 8.370 nan 0.000 0.530 133 E N 0.934 121.154 120.200 0.034 0.000 2.316 133 E HA 0.091 4.440 4.350 -0.000 0.000 0.275 133 E C -0.114 176.519 176.600 0.056 0.000 1.029 133 E CA -0.019 56.407 56.400 0.044 0.000 0.871 133 E CB 0.871 30.601 29.700 0.049 0.000 1.022 133 E HN 0.172 nan 8.360 nan 0.000 0.418 134 D N 0.625 121.057 120.400 0.052 0.000 2.469 134 D HA 0.097 4.737 4.640 -0.000 0.000 0.213 134 D C -0.167 176.165 176.300 0.053 0.000 1.135 134 D CA -0.098 53.935 54.000 0.055 0.000 0.834 134 D CB 0.495 41.322 40.800 0.045 0.000 1.009 134 D HN 0.051 nan 8.370 nan 0.000 0.507 135 V N -0.378 119.566 119.914 0.052 0.000 2.962 135 V HA 0.551 4.671 4.120 -0.000 0.000 0.313 135 V C -0.417 175.701 176.094 0.039 0.000 1.099 135 V CA -1.214 61.110 62.300 0.040 0.000 0.971 135 V CB 2.611 34.459 31.823 0.043 0.000 1.028 135 V HN -0.159 nan 8.190 nan 0.000 0.430 136 V N 2.508 122.424 119.914 0.003 0.000 2.275 136 V HA 0.672 4.792 4.120 -0.000 0.000 0.272 136 V C 0.541 176.642 176.094 0.012 0.000 1.028 136 V CA -0.362 61.935 62.300 -0.006 0.000 0.810 136 V CB 1.170 32.902 31.823 -0.153 0.000 1.043 136 V HN 1.071 nan 8.190 nan 0.000 0.453 137 A N 5.411 128.256 122.820 0.043 0.000 2.309 137 A HA 0.731 5.051 4.320 -0.000 0.000 0.290 137 A C -0.354 177.272 177.584 0.071 0.000 1.206 137 A CA -0.281 51.794 52.037 0.063 0.000 0.850 137 A CB 0.585 19.619 19.000 0.056 0.000 1.118 137 A HN 0.636 nan 8.150 nan 0.000 0.523 138 V N 4.234 124.220 119.914 0.118 0.000 2.448 138 V HA 0.514 4.634 4.120 -0.000 0.000 0.295 138 V C -0.071 176.158 176.094 0.225 0.000 1.025 138 V CA -0.193 62.188 62.300 0.135 0.000 0.859 138 V CB 1.350 33.203 31.823 0.051 0.000 0.988 138 V HN 0.939 nan 8.190 nan 0.000 0.431 139 M N 5.669 125.358 119.600 0.149 0.000 2.151 139 M HA 0.515 4.995 4.480 -0.000 0.000 0.290 139 M C -1.030 175.342 176.300 0.120 0.000 0.965 139 M CA -0.378 55.000 55.300 0.129 0.000 0.930 139 M CB 1.997 34.644 32.600 0.079 0.000 1.560 139 M HN 0.410 nan 8.290 nan 0.000 0.438 140 L N 5.364 126.672 121.223 0.143 0.000 2.410 140 L HA 0.239 4.579 4.340 -0.000 0.000 0.273 140 L C -1.296 175.627 176.870 0.087 0.000 1.152 140 L CA -1.332 53.582 54.840 0.123 0.000 0.855 140 L CB 0.270 42.420 42.059 0.152 0.000 1.129 140 L HN 0.431 nan 8.230 nan 0.000 0.463 141 P HA -0.037 nan 4.420 nan 0.000 0.249 141 P C 0.091 177.426 177.300 0.058 0.000 1.229 141 P CA 0.381 63.520 63.100 0.064 0.000 0.788 141 P CB 0.127 31.862 31.700 0.058 0.000 1.072 142 D N -1.637 118.809 120.400 0.076 0.000 2.501 142 D HA 0.153 4.793 4.640 -0.000 0.000 0.226 142 D C -0.527 175.843 176.300 0.116 0.000 1.198 142 D CA -0.288 53.770 54.000 0.095 0.000 0.830 142 D CB -0.203 40.667 40.800 0.116 0.000 1.014 142 D HN -0.102 nan 8.370 nan 0.000 0.496 143 D N 0.560 121.014 120.400 0.091 0.000 2.855 143 D HA 0.334 4.974 4.640 -0.000 0.000 0.241 143 D C -0.979 175.361 176.300 0.066 0.000 1.277 143 D CA -0.410 53.636 54.000 0.077 0.000 0.918 143 D CB 1.771 42.590 40.800 0.032 0.000 1.462 143 D HN 0.035 nan 8.370 nan 0.000 0.559 144 L N 2.556 123.841 121.223 0.103 0.000 2.307 144 L HA 0.572 4.912 4.340 -0.000 0.000 0.284 144 L C -0.314 176.579 176.870 0.038 0.000 1.023 144 L CA -1.053 53.855 54.840 0.113 0.000 0.810 144 L CB 2.034 44.242 42.059 0.248 0.000 1.231 144 L HN 0.079 nan 8.230 nan 0.000 0.423 145 V N 5.382 125.271 119.914 -0.040 0.000 2.350 145 V HA 0.444 4.564 4.120 -0.000 0.000 0.285 145 V C -0.099 175.904 176.094 -0.151 0.000 1.014 145 V CA -0.353 61.809 62.300 -0.229 0.000 0.831 145 V CB 1.536 33.146 31.823 -0.354 0.000 1.000 145 V HN 0.515 nan 8.190 nan 0.000 0.433 146 L N 7.580 128.764 121.223 -0.065 0.000 2.346 146 L HA 0.632 4.972 4.340 -0.000 0.000 0.276 146 L C -2.307 174.688 176.870 0.209 0.000 1.006 146 L CA -1.846 53.046 54.840 0.086 0.000 0.817 146 L CB 2.673 44.805 42.059 0.122 0.000 1.272 146 L HN 0.383 nan 8.230 nan 0.000 0.421 147 P HA 0.119 nan 4.420 nan 0.000 0.276 147 P C -0.418 176.924 177.300 0.069 0.000 1.252 147 P CA -0.434 62.721 63.100 0.092 0.000 0.802 147 P CB 0.602 32.345 31.700 0.070 0.000 1.035 148 T N -2.836 111.755 114.554 0.061 0.000 2.932 148 T HA 0.391 4.741 4.350 -0.000 0.000 0.312 148 T C 1.077 175.799 174.700 0.037 0.000 1.071 148 T CA 0.642 62.766 62.100 0.041 0.000 1.128 148 T CB -0.226 68.674 68.868 0.054 0.000 0.984 148 T HN 0.827 nan 8.240 nan 0.000 0.549 149 G N 0.731 109.546 108.800 0.024 0.000 2.370 149 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.174 149 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.174 149 G C 0.750 175.663 174.900 0.022 0.000 1.002 149 G CA 0.302 45.418 45.100 0.027 0.000 0.730 149 G HN 1.485 nan 8.290 nan 0.000 0.497 150 V N -0.513 119.403 119.914 0.004 0.000 2.490 150 V HA -0.088 4.032 4.120 -0.000 0.000 0.250 150 V C 2.755 178.851 176.094 0.003 0.000 1.061 150 V CA 2.172 64.475 62.300 0.004 0.000 1.064 150 V CB -0.791 31.009 31.823 -0.038 0.000 0.670 150 V HN 0.362 nan 8.190 nan 0.000 0.461 151 M N 0.158 119.760 119.600 0.003 0.000 2.279 151 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 151 M C 2.153 178.464 176.300 0.019 0.000 1.062 151 M CA 1.635 56.943 55.300 0.013 0.000 1.099 151 M CB -0.893 31.718 32.600 0.020 0.000 1.394 151 M HN 0.516 nan 8.290 nan 0.000 0.426 152 E N -0.061 120.150 120.200 0.019 0.000 2.106 152 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 152 E C 2.116 178.727 176.600 0.018 0.000 0.984 152 E CA 0.904 57.316 56.400 0.020 0.000 0.806 152 E CB 0.042 29.754 29.700 0.020 0.000 0.750 152 E HN 0.230 nan 8.360 nan 0.000 0.458 153 R N 0.775 121.286 120.500 0.018 0.000 2.062 153 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 153 R C 2.074 178.382 176.300 0.014 0.000 1.136 153 R CA 1.591 57.700 56.100 0.016 0.000 0.948 153 R CB -0.335 29.976 30.300 0.019 0.000 0.845 153 R HN 0.103 nan 8.270 nan 0.000 0.430 154 M N -0.138 119.469 119.600 0.012 0.000 2.106 154 M HA -0.176 4.304 4.480 -0.000 0.000 0.259 154 M C 2.223 178.538 176.300 0.025 0.000 1.068 154 M CA 2.157 57.465 55.300 0.013 0.000 1.100 154 M CB -0.400 32.207 32.600 0.011 0.000 1.351 154 M HN 0.337 nan 8.290 nan 0.000 0.404 155 A N -0.410 122.426 122.820 0.026 0.000 2.019 155 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 155 A C 1.990 179.591 177.584 0.027 0.000 1.164 155 A CA 1.577 53.632 52.037 0.030 0.000 0.644 155 A CB -0.593 18.423 19.000 0.027 0.000 0.805 155 A HN 0.603 nan 8.150 nan 0.000 0.449 156 Q N -0.736 119.077 119.800 0.022 0.000 2.049 156 Q HA -0.073 4.267 4.340 -0.000 0.000 0.198 156 Q C 2.119 178.138 176.000 0.031 0.000 0.971 156 Q CA 1.457 57.270 55.803 0.017 0.000 0.833 156 Q CB -0.249 28.496 28.738 0.012 0.000 0.896 156 Q HN 0.487 nan 8.270 nan 0.000 0.434 157 V N 0.922 120.863 119.914 0.045 0.000 2.392 157 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 157 V C 2.245 178.417 176.094 0.131 0.000 1.059 157 V CA 1.987 64.341 62.300 0.089 0.000 1.051 157 V CB -0.512 31.314 31.823 0.005 0.000 0.658 157 V HN 0.284 nan 8.190 nan 0.000 0.455 158 R N -0.073 120.476 120.500 0.081 0.000 2.115 158 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 158 R C 2.262 178.597 176.300 0.058 0.000 1.100 158 R CA 1.250 57.401 56.100 0.085 0.000 0.980 158 R CB -0.342 29.999 30.300 0.069 0.000 0.875 158 R HN 0.497 nan 8.270 nan 0.000 0.445 159 A N 0.430 123.267 122.820 0.028 0.000 1.969 159 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 159 A C 1.909 179.468 177.584 -0.042 0.000 1.169 159 A CA 1.499 53.535 52.037 -0.002 0.000 0.635 159 A CB -0.324 18.672 19.000 -0.008 0.000 0.810 159 A HN 0.546 nan 8.150 nan 0.000 0.445 160 E N -1.170 118.990 120.200 -0.067 0.000 2.014 160 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 160 E C 1.359 177.780 176.600 -0.298 0.000 0.980 160 E CA 0.984 57.244 56.400 -0.233 0.000 0.807 160 E CB -0.224 29.255 29.700 -0.368 0.000 0.770 160 E HN 0.536 nan 8.360 nan 0.000 0.451 161 F N 0.626 120.518 119.950 -0.098 0.000 2.743 161 F HA 0.278 4.805 4.527 -0.000 0.000 0.297 161 F C 1.387 177.176 175.800 -0.018 0.000 1.131 161 F CA 0.510 58.471 58.000 -0.065 0.000 1.426 161 F CB 0.297 39.203 39.000 -0.158 0.000 1.116 161 F HN 0.316 nan 8.300 nan 0.000 0.583 162 G N 0.338 109.219 108.800 0.136 0.000 2.692 162 G HA2 0.180 4.140 3.960 -0.000 0.000 0.248 162 G HA3 0.180 4.140 3.960 -0.000 0.000 0.248 162 G C 0.510 175.449 174.900 0.064 0.000 1.340 162 G CA -0.302 44.844 45.100 0.077 0.000 0.896 162 G HN 1.234 nan 8.290 nan 0.000 0.570 163 G N -2.167 106.610 108.800 -0.038 0.000 2.499 163 G HA2 0.315 4.275 3.960 -0.000 0.000 0.232 163 G HA3 0.315 4.275 3.960 -0.000 0.000 0.232 163 G C 0.082 174.991 174.900 0.015 0.000 1.251 163 G CA 0.655 45.595 45.100 -0.267 0.000 0.917 163 G HN 2.267 nan 8.290 nan 0.000 0.580 164 S N -1.075 114.660 115.700 0.059 0.000 2.526 164 S HA 0.713 5.183 4.470 -0.000 0.000 0.293 164 S C -0.282 174.383 174.600 0.109 0.000 1.092 164 S CA -0.224 58.077 58.200 0.169 0.000 0.980 164 S CB 2.055 65.419 63.200 0.273 0.000 1.048 164 S HN 1.275 nan 8.310 nan 0.000 0.483 165 V N 3.730 123.706 119.914 0.102 0.000 2.604 165 V HA 0.629 4.749 4.120 -0.000 0.000 0.305 165 V C -0.917 175.210 176.094 0.055 0.000 1.043 165 V CA -0.684 61.652 62.300 0.060 0.000 0.888 165 V CB 1.392 33.244 31.823 0.047 0.000 0.995 165 V HN 0.668 nan 8.190 nan 0.000 0.429 166 L N 3.256 124.474 121.223 -0.009 0.000 2.301 166 L HA 0.705 5.045 4.340 -0.000 0.000 0.264 166 L C -0.319 176.488 176.870 -0.106 0.000 1.016 166 L CA -0.203 54.620 54.840 -0.028 0.000 0.821 166 L CB 1.913 44.047 42.059 0.124 0.000 1.346 166 L HN 0.820 nan 8.230 nan 0.000 0.429 167 C N 1.298 120.529 119.300 -0.114 0.000 2.329 167 C HA 0.951 5.411 4.460 -0.000 0.000 0.329 167 C C 0.082 175.055 174.990 -0.029 0.000 1.275 167 C CA -0.262 58.701 59.018 -0.092 0.000 1.726 167 C CB -0.165 27.512 27.740 -0.106 0.000 2.291 167 C HN 0.917 nan 8.230 nan 0.000 0.514 168 A N 4.292 127.109 122.820 -0.005 0.000 2.435 168 A HA 0.958 5.278 4.320 -0.000 0.000 0.296 168 A C -0.628 176.988 177.584 0.053 0.000 1.147 168 A CA -0.014 52.075 52.037 0.087 0.000 0.775 168 A CB 1.593 20.671 19.000 0.130 0.000 1.340 168 A HN 2.162 nan 8.150 nan 0.000 0.427 169 V N -1.999 117.947 119.914 0.053 0.000 3.048 169 V HA 0.635 4.755 4.120 -0.000 0.000 0.303 169 V C -0.572 175.547 176.094 0.041 0.000 1.214 169 V CA -0.723 61.603 62.300 0.044 0.000 0.984 169 V CB 1.369 33.216 31.823 0.040 0.000 1.054 169 V HN 1.085 nan 8.190 nan 0.000 0.430 170 E N 1.405 121.627 120.200 0.035 0.000 2.383 170 E HA 0.613 4.963 4.350 -0.000 0.000 0.264 170 E C -1.155 175.475 176.600 0.050 0.000 1.050 170 E CA -0.157 56.269 56.400 0.043 0.000 0.896 170 E CB 1.775 31.492 29.700 0.028 0.000 0.982 170 E HN 0.704 nan 8.360 nan 0.000 0.424 171 V N 1.634 121.590 119.914 0.071 0.000 3.105 171 V HA 0.449 4.569 4.120 -0.000 0.000 0.311 171 V C -1.092 175.048 176.094 0.076 0.000 1.287 171 V CA -0.434 61.924 62.300 0.097 0.000 1.066 171 V CB 2.474 34.400 31.823 0.170 0.000 1.105 171 V HN 0.876 nan 8.190 nan 0.000 0.462 172 S N -0.961 114.784 115.700 0.074 0.000 2.536 172 S HA 0.467 4.937 4.470 -0.000 0.000 0.287 172 S C 0.403 175.022 174.600 0.031 0.000 1.101 172 S CA -0.402 57.825 58.200 0.045 0.000 0.950 172 S CB 1.729 64.950 63.200 0.034 0.000 1.056 172 S HN 0.747 nan 8.310 nan 0.000 0.481 173 E N 1.710 121.922 120.200 0.020 0.000 2.435 173 E HA -0.403 3.947 4.350 -0.000 0.000 0.242 173 E C 2.049 178.645 176.600 -0.007 0.000 1.125 173 E CA 2.091 58.495 56.400 0.006 0.000 1.067 173 E CB -0.691 29.011 29.700 0.004 0.000 0.903 173 E HN 0.868 nan 8.360 nan 0.000 0.466 174 A N 0.822 123.639 122.820 -0.006 0.000 1.969 174 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 174 A C 1.577 179.137 177.584 -0.040 0.000 1.169 174 A CA 1.435 53.460 52.037 -0.020 0.000 0.635 174 A CB 0.114 19.106 19.000 -0.013 0.000 0.810 174 A HN 0.080 nan 8.150 nan 0.000 0.445 175 D N -0.987 119.398 120.400 -0.026 0.000 2.388 175 D HA 0.186 4.826 4.640 -0.000 0.000 0.221 175 D C 1.362 177.616 176.300 -0.078 0.000 1.133 175 D CA 0.058 54.022 54.000 -0.060 0.000 0.831 175 D CB 0.776 41.597 40.800 0.036 0.000 0.962 175 D HN 0.156 nan 8.370 nan 0.000 0.502 176 V N 0.880 120.768 119.914 -0.044 0.000 2.488 176 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 176 V C 2.209 178.257 176.094 -0.077 0.000 1.046 176 V CA 1.882 64.173 62.300 -0.015 0.000 1.053 176 V CB -0.053 31.775 31.823 0.008 0.000 0.679 176 V HN 0.252 nan 8.190 nan 0.000 0.458 177 S N -1.019 114.614 115.700 -0.113 0.000 2.603 177 S HA -0.063 4.407 4.470 -0.000 0.000 0.229 177 S C 1.563 176.046 174.600 -0.195 0.000 0.972 177 S CA 0.682 58.809 58.200 -0.121 0.000 0.935 177 S CB -0.348 62.798 63.200 -0.089 0.000 0.769 177 S HN 0.634 nan 8.310 nan 0.000 0.536 178 K N -0.329 119.838 120.400 -0.388 0.000 2.379 178 K HA 0.258 4.578 4.320 -0.000 0.000 0.194 178 K C -0.336 175.960 176.600 -0.507 0.000 1.031 178 K CA 0.301 56.248 56.287 -0.566 0.000 1.037 178 K CB 0.238 32.139 32.500 -0.998 0.000 0.824 178 K HN 0.521 nan 8.250 nan 0.000 0.516 179 Y N -0.649 119.634 120.300 -0.029 0.000 2.686 179 Y HA 0.454 5.004 4.550 -0.000 0.000 0.330 179 Y C 0.759 176.608 175.900 -0.085 0.000 1.082 179 Y CA -1.797 56.276 58.100 -0.045 0.000 1.158 179 Y CB 1.143 39.577 38.460 -0.043 0.000 1.333 179 Y HN -0.177 nan 8.280 nan 0.000 0.519 180 G N 1.763 110.607 108.800 0.072 0.000 2.333 180 G HA2 0.483 4.443 3.960 -0.000 0.000 0.290 180 G HA3 0.483 4.443 3.960 -0.000 0.000 0.290 180 G C -0.919 173.803 174.900 -0.296 0.000 1.150 180 G CA -0.281 44.744 45.100 -0.125 0.000 0.895 180 G HN 0.260 nan 8.290 nan 0.000 0.444 181 I N 2.521 122.918 120.570 -0.287 0.000 2.404 181 I HA 0.370 4.540 4.170 -0.000 0.000 0.293 181 I C -0.283 175.643 176.117 -0.318 0.000 0.992 181 I CA -0.997 60.149 61.300 -0.257 0.000 1.149 181 I CB 1.304 39.263 38.000 -0.069 0.000 1.315 181 I HN 0.297 nan 8.210 nan 0.000 0.446 182 F N 3.462 123.424 119.950 0.021 0.000 2.371 182 F HA 0.281 4.808 4.527 -0.000 0.000 0.329 182 F C 0.991 176.793 175.800 0.003 0.000 1.107 182 F CA -0.420 57.584 58.000 0.007 0.000 1.137 182 F CB 0.908 39.905 39.000 -0.005 0.000 1.214 182 F HN 0.436 nan 8.300 nan 0.000 0.536 183 E N 3.454 123.780 120.200 0.210 0.000 2.073 183 E HA 0.261 4.611 4.350 -0.000 0.000 0.269 183 E C -0.873 175.780 176.600 0.090 0.000 0.917 183 E CA -0.731 55.733 56.400 0.108 0.000 0.757 183 E CB 0.580 30.321 29.700 0.068 0.000 1.111 183 E HN 0.339 nan 8.360 nan 0.000 0.410 184 I N 4.105 124.712 120.570 0.062 0.000 2.588 184 I HA -0.026 4.144 4.170 -0.000 0.000 0.283 184 I C 1.270 177.385 176.117 -0.003 0.000 1.119 184 I CA 0.661 61.971 61.300 0.016 0.000 1.419 184 I CB 0.968 38.973 38.000 0.008 0.000 1.394 184 I HN 0.787 nan 8.210 nan 0.000 0.562 185 E N 5.344 125.525 120.200 -0.031 0.000 2.152 185 E HA 0.363 4.713 4.350 -0.000 0.000 0.195 185 E C 0.089 176.673 176.600 -0.027 0.000 0.934 185 E CA 0.221 56.602 56.400 -0.032 0.000 0.869 185 E CB 0.602 30.269 29.700 -0.054 0.000 0.842 185 E HN 0.705 nan 8.360 nan 0.000 0.472 186 A N 0.647 123.444 122.820 -0.038 0.000 2.520 186 A HA 0.433 4.753 4.320 -0.000 0.000 0.298 186 A C -1.095 176.475 177.584 -0.023 0.000 1.051 186 A CA -0.825 51.199 52.037 -0.022 0.000 0.690 186 A CB 1.405 20.396 19.000 -0.014 0.000 1.281 186 A HN 0.177 nan 8.150 nan 0.000 0.402 187 D N 0.452 120.845 120.400 -0.012 0.000 2.132 187 D HA 0.554 5.194 4.640 -0.000 0.000 0.265 187 D C 0.916 177.213 176.300 -0.004 0.000 1.194 187 D CA 1.633 55.626 54.000 -0.012 0.000 0.988 187 D CB 0.390 41.186 40.800 -0.006 0.000 1.167 187 D HN 0.942 nan 8.370 nan 0.000 0.517 188 T N -4.218 110.338 114.554 0.003 0.000 2.660 188 T HA 0.140 4.489 4.350 -0.000 0.000 0.299 188 T C 0.604 175.319 174.700 0.025 0.000 1.763 188 T CA -0.799 61.314 62.100 0.022 0.000 0.959 188 T CB 1.621 70.495 68.868 0.009 0.000 1.935 188 T HN 0.233 nan 8.240 nan 0.000 0.470 189 K N 0.389 120.817 120.400 0.047 0.000 1.969 189 K HA -0.083 4.237 4.320 -0.000 0.000 0.216 189 K C -0.074 176.539 176.600 0.022 0.000 1.048 189 K CA 1.613 57.923 56.287 0.039 0.000 0.948 189 K CB -0.659 31.878 32.500 0.063 0.000 0.726 189 K HN 0.650 nan 8.250 nan 0.000 0.442 190 D N 0.986 121.401 120.400 0.025 0.000 2.417 190 D HA -0.029 4.611 4.640 -0.000 0.000 0.250 190 D C 1.098 177.396 176.300 -0.004 0.000 1.166 190 D CA 0.191 54.197 54.000 0.009 0.000 0.881 190 D CB 1.624 42.432 40.800 0.013 0.000 1.164 190 D HN 0.305 nan 8.370 nan 0.000 0.467 191 S N 1.821 117.516 115.700 -0.008 0.000 2.440 191 S HA -0.226 4.244 4.470 -0.000 0.000 0.238 191 S C 0.998 175.584 174.600 -0.023 0.000 1.010 191 S CA 0.969 59.160 58.200 -0.015 0.000 0.972 191 S CB -0.009 63.181 63.200 -0.016 0.000 0.774 191 S HN 0.581 nan 8.310 nan 0.000 0.501 192 D N 0.591 120.976 120.400 -0.025 0.000 2.363 192 D HA 0.161 4.801 4.640 -0.000 0.000 0.214 192 D C -0.115 176.158 176.300 -0.045 0.000 1.093 192 D CA -0.228 53.753 54.000 -0.032 0.000 0.837 192 D CB 0.008 40.792 40.800 -0.026 0.000 0.948 192 D HN 0.334 nan 8.370 nan 0.000 0.507 193 V N 0.520 120.405 119.914 -0.048 0.000 2.443 193 V HA 0.374 4.494 4.120 -0.000 0.000 0.293 193 V C -0.124 175.922 176.094 -0.080 0.000 1.021 193 V CA -0.828 61.426 62.300 -0.076 0.000 0.848 193 V CB 1.863 33.639 31.823 -0.078 0.000 0.998 193 V HN -0.078 nan 8.190 nan 0.000 0.424 194 K N 2.908 123.251 120.400 -0.095 0.000 2.328 194 K HA 0.619 4.938 4.320 -0.000 0.000 0.246 194 K C -0.805 175.743 176.600 -0.088 0.000 0.955 194 K CA -1.009 55.226 56.287 -0.086 0.000 0.817 194 K CB 3.020 35.460 32.500 -0.101 0.000 1.208 194 K HN 0.488 nan 8.250 nan 0.000 0.432 195 K N 1.446 121.782 120.400 -0.107 0.000 2.130 195 K HA 0.389 4.709 4.320 -0.000 0.000 0.268 195 K C -1.049 175.414 176.600 -0.229 0.000 0.983 195 K CA -0.584 55.535 56.287 -0.280 0.000 0.893 195 K CB 1.372 33.694 32.500 -0.296 0.000 1.066 195 K HN 0.248 nan 8.250 nan 0.000 0.450 196 V N 4.219 123.972 119.914 -0.268 0.000 2.628 196 V HA 0.276 4.395 4.120 -0.000 0.000 0.306 196 V C 0.340 176.384 176.094 -0.083 0.000 1.045 196 V CA -0.541 61.680 62.300 -0.132 0.000 0.905 196 V CB 1.687 33.444 31.823 -0.112 0.000 0.997 196 V HN 0.913 nan 8.190 nan 0.000 0.436 197 K N 2.202 122.591 120.400 -0.019 0.000 2.469 197 K HA 0.569 4.889 4.320 -0.000 0.000 0.204 197 K C 0.148 176.765 176.600 0.029 0.000 1.047 197 K CA 0.142 56.426 56.287 -0.006 0.000 1.072 197 K CB 1.240 33.734 32.500 -0.010 0.000 0.863 197 K HN 0.856 nan 8.250 nan 0.000 0.530 198 G N 1.210 110.050 108.800 0.067 0.000 2.519 198 G HA2 0.461 4.421 3.960 -0.000 0.000 0.292 198 G HA3 0.461 4.421 3.960 -0.000 0.000 0.292 198 G C -2.162 172.813 174.900 0.125 0.000 1.507 198 G CA -0.836 44.309 45.100 0.076 0.000 0.806 198 G HN 0.120 nan 8.290 nan 0.000 0.523 199 M N 1.578 121.216 119.600 0.063 0.000 2.296 199 M HA 0.549 5.029 4.480 -0.000 0.000 0.268 199 M C -1.980 174.291 176.300 -0.047 0.000 1.048 199 M CA -0.758 54.532 55.300 -0.016 0.000 0.966 199 M CB 1.949 34.554 32.600 0.008 0.000 1.912 199 M HN 0.892 nan 8.290 nan 0.000 0.484 200 V N 3.658 123.521 119.914 -0.085 0.000 2.680 200 V HA 0.641 4.761 4.120 -0.000 0.000 0.309 200 V C -1.167 174.885 176.094 -0.070 0.000 1.052 200 V CA -0.250 62.016 62.300 -0.056 0.000 0.908 200 V CB 2.239 34.042 31.823 -0.034 0.000 1.001 200 V HN 0.936 nan 8.190 nan 0.000 0.431 201 E N 4.786 124.960 120.200 -0.042 0.000 2.167 201 E HA 0.415 4.765 4.350 -0.000 0.000 0.284 201 E C -0.043 176.541 176.600 -0.027 0.000 1.016 201 E CA -0.015 56.366 56.400 -0.031 0.000 0.817 201 E CB 0.585 30.277 29.700 -0.012 0.000 1.080 201 E HN 0.616 nan 8.360 nan 0.000 0.397 202 K N 3.372 123.756 120.400 -0.027 0.000 3.278 202 K HA -0.144 4.176 4.320 -0.000 0.000 0.270 202 K C -2.254 174.322 176.600 -0.040 0.000 0.955 202 K CA 0.501 56.763 56.287 -0.042 0.000 0.723 202 K CB -1.390 31.083 32.500 -0.045 0.000 1.382 202 K HN 0.509 nan 8.250 nan 0.000 0.461 203 P HA 0.128 nan 4.420 nan 0.000 0.275 203 P C 0.019 177.302 177.300 -0.029 0.000 1.227 203 P CA -0.195 62.889 63.100 -0.028 0.000 0.781 203 P CB 1.003 32.690 31.700 -0.022 0.000 0.906 204 A N 2.699 125.503 122.820 -0.025 0.000 2.492 204 A HA 0.014 4.334 4.320 -0.000 0.000 0.236 204 A C 1.525 179.097 177.584 -0.020 0.000 1.078 204 A CA -0.081 51.941 52.037 -0.025 0.000 0.773 204 A CB -0.592 18.396 19.000 -0.020 0.000 1.023 204 A HN 0.466 nan 8.150 nan 0.000 0.504 205 I N 0.677 121.234 120.570 -0.020 0.000 2.236 205 I HA -0.284 3.886 4.170 -0.000 0.000 0.249 205 I C 2.221 178.334 176.117 -0.007 0.000 1.102 205 I CA 1.974 63.265 61.300 -0.014 0.000 1.365 205 I CB -0.894 37.098 38.000 -0.014 0.000 1.051 205 I HN 0.722 nan 8.210 nan 0.000 0.420 206 E N 0.951 121.147 120.200 -0.008 0.000 2.017 206 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 206 E C 1.665 178.264 176.600 -0.002 0.000 0.997 206 E CA 1.679 58.076 56.400 -0.004 0.000 0.804 206 E CB -0.891 28.805 29.700 -0.005 0.000 0.757 206 E HN 0.566 nan 8.360 nan 0.000 0.448 207 D N 1.578 121.975 120.400 -0.004 0.000 2.309 207 D HA -0.016 4.624 4.640 -0.000 0.000 0.212 207 D C 0.484 176.784 176.300 0.000 0.000 0.968 207 D CA 0.771 54.769 54.000 -0.003 0.000 0.882 207 D CB -0.158 40.638 40.800 -0.006 0.000 0.918 207 D HN 0.092 nan 8.370 nan 0.000 0.503 208 A N 2.906 125.726 122.820 0.001 0.000 2.524 208 A HA 0.067 4.387 4.320 -0.000 0.000 0.271 208 A C -1.058 176.536 177.584 0.016 0.000 1.097 208 A CA -0.714 51.327 52.037 0.007 0.000 0.791 208 A CB 0.206 19.213 19.000 0.011 0.000 1.028 208 A HN 0.010 nan 8.150 nan 0.000 0.518 209 P HA -0.053 nan 4.420 nan 0.000 0.236 209 P C 0.303 177.629 177.300 0.044 0.000 1.172 209 P CA 1.471 64.589 63.100 0.031 0.000 0.759 209 P CB -0.284 31.438 31.700 0.037 0.000 0.843 210 S N -1.634 114.094 115.700 0.046 0.000 2.647 210 S HA 0.344 4.814 4.470 -0.000 0.000 0.276 210 S C -0.239 174.395 174.600 0.056 0.000 1.184 210 S CA -0.935 57.298 58.200 0.056 0.000 1.025 210 S CB 0.657 63.904 63.200 0.079 0.000 1.238 210 S HN -0.075 nan 8.310 nan 0.000 0.472 211 R N -0.182 120.358 120.500 0.066 0.000 2.629 211 R HA 0.448 4.788 4.340 -0.000 0.000 0.408 211 R C -0.980 175.374 176.300 0.092 0.000 1.057 211 R CA -0.079 56.062 56.100 0.069 0.000 1.119 211 R CB 0.306 30.638 30.300 0.053 0.000 1.403 211 R HN 0.496 nan 8.270 nan 0.000 0.576 212 L N 1.526 122.823 121.223 0.125 0.000 2.262 212 L HA 0.524 4.864 4.340 -0.000 0.000 0.288 212 L C -0.021 176.990 176.870 0.235 0.000 1.035 212 L CA -0.632 54.318 54.840 0.183 0.000 0.820 212 L CB 1.539 43.717 42.059 0.198 0.000 1.204 212 L HN 0.034 nan 8.230 nan 0.000 0.424 213 A N 3.035 125.946 122.820 0.152 0.000 2.324 213 A HA 0.840 5.160 4.320 -0.000 0.000 0.330 213 A C 0.019 177.618 177.584 0.025 0.000 1.165 213 A CA -0.532 51.530 52.037 0.042 0.000 0.813 213 A CB 1.304 20.332 19.000 0.047 0.000 1.197 213 A HN 0.722 nan 8.150 nan 0.000 0.484 214 A N 1.412 124.167 122.820 -0.109 0.000 2.409 214 A HA 0.553 4.873 4.320 -0.000 0.000 0.262 214 A C 0.725 178.198 177.584 -0.185 0.000 1.113 214 A CA 0.564 52.574 52.037 -0.046 0.000 0.790 214 A CB -0.082 18.825 19.000 -0.155 0.000 1.046 214 A HN 1.231 nan 8.150 nan 0.000 0.496 215 T N 1.004 115.446 114.554 -0.187 0.000 2.852 215 T HA 0.490 4.840 4.350 -0.000 0.000 0.281 215 T C 1.008 175.542 174.700 -0.277 0.000 0.993 215 T CA 0.193 62.153 62.100 -0.233 0.000 0.933 215 T CB 0.728 69.480 68.868 -0.193 0.000 1.187 215 T HN 1.020 nan 8.240 nan 0.000 0.559 216 G N 2.066 110.760 108.800 -0.177 0.000 3.581 216 G HA2 0.357 4.317 3.960 -0.000 0.000 0.255 216 G HA3 0.357 4.317 3.960 -0.000 0.000 0.255 216 G C -0.086 174.731 174.900 -0.138 0.000 1.121 216 G CA -0.391 44.652 45.100 -0.095 0.000 1.739 216 G HN 0.467 nan 8.290 nan 0.000 0.646 217 R N 0.430 120.681 120.500 -0.415 0.000 2.515 217 R HA 0.399 4.739 4.340 -0.000 0.000 0.291 217 R C -1.772 174.321 176.300 -0.345 0.000 1.046 217 R CA -0.606 55.366 56.100 -0.213 0.000 0.914 217 R CB 1.774 31.998 30.300 -0.128 0.000 1.191 217 R HN 0.279 nan 8.270 nan 0.000 0.435 218 Y N 1.514 121.830 120.300 0.026 0.000 2.534 218 Y HA 0.542 5.092 4.550 -0.000 0.000 0.345 218 Y C -0.183 175.728 175.900 0.019 0.000 1.031 218 Y CA -0.943 57.175 58.100 0.030 0.000 1.022 218 Y CB 2.226 40.702 38.460 0.027 0.000 1.292 218 Y HN 0.326 nan 8.280 nan 0.000 0.459 219 L N 4.210 125.542 121.223 0.181 0.000 2.427 219 L HA 0.551 4.891 4.340 -0.000 0.000 0.264 219 L C -1.320 175.613 176.870 0.105 0.000 0.989 219 L CA -0.263 54.643 54.840 0.110 0.000 0.865 219 L CB 1.033 43.140 42.059 0.079 0.000 1.209 219 L HN 0.497 nan 8.230 nan 0.000 0.430 220 L N 1.984 123.242 121.223 0.057 0.000 2.334 220 L HA 0.503 4.843 4.340 -0.000 0.000 0.273 220 L C -0.032 176.827 176.870 -0.018 0.000 1.013 220 L CA -0.773 54.078 54.840 0.018 0.000 0.816 220 L CB 2.112 44.117 42.059 -0.091 0.000 1.278 220 L HN 0.473 nan 8.230 nan 0.000 0.431 221 D N 1.529 121.947 120.400 0.029 0.000 2.382 221 D HA 0.032 4.672 4.640 -0.000 0.000 0.245 221 D C 0.914 177.135 176.300 -0.132 0.000 1.120 221 D CA -0.125 53.888 54.000 0.022 0.000 0.890 221 D CB 1.178 42.084 40.800 0.176 0.000 1.201 221 D HN 0.468 nan 8.370 nan 0.000 0.433 222 R N 2.272 122.723 120.500 -0.081 0.000 2.332 222 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 222 R C 1.786 178.011 176.300 -0.126 0.000 1.160 222 R CA 0.953 56.992 56.100 -0.100 0.000 1.020 222 R CB 0.122 30.486 30.300 0.107 0.000 0.859 222 R HN 0.435 nan 8.270 nan 0.000 0.478 223 K N 0.255 120.571 120.400 -0.141 0.000 2.280 223 K HA -0.138 4.182 4.320 -0.000 0.000 0.202 223 K C 1.783 178.262 176.600 -0.203 0.000 1.047 223 K CA 0.694 56.894 56.287 -0.147 0.000 0.942 223 K CB -0.104 32.255 32.500 -0.235 0.000 0.739 223 K HN 0.100 nan 8.250 nan 0.000 0.457 224 I N 0.750 121.119 120.570 -0.334 0.000 2.423 224 I HA -0.266 3.904 4.170 -0.000 0.000 0.254 224 I C 1.339 177.306 176.117 -0.249 0.000 1.151 224 I CA 1.359 62.452 61.300 -0.344 0.000 1.421 224 I CB -0.100 37.636 38.000 -0.440 0.000 1.079 224 I HN -0.016 nan 8.210 nan 0.000 0.431 225 F N 1.029 120.938 119.950 -0.067 0.000 2.113 225 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 225 F C 2.277 178.047 175.800 -0.050 0.000 1.103 225 F CA 1.456 59.422 58.000 -0.058 0.000 1.248 225 F CB -1.297 37.673 39.000 -0.051 0.000 0.999 225 F HN 0.196 nan 8.300 nan 0.000 0.475 226 D N 0.224 120.697 120.400 0.121 0.000 2.117 226 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 226 D C 2.298 178.611 176.300 0.020 0.000 0.982 226 D CA 1.342 55.376 54.000 0.056 0.000 0.828 226 D CB -1.040 39.778 40.800 0.029 0.000 0.967 226 D HN 0.229 nan 8.370 nan 0.000 0.464 227 A N 0.683 123.493 122.820 -0.017 0.000 1.933 227 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 227 A C 2.295 179.874 177.584 -0.009 0.000 1.175 227 A CA 0.827 52.845 52.037 -0.031 0.000 0.628 227 A CB -0.849 18.105 19.000 -0.076 0.000 0.814 227 A HN 0.208 nan 8.150 nan 0.000 0.444 228 L N -1.366 119.861 121.223 0.007 0.000 2.201 228 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 228 L C 2.652 179.546 176.870 0.041 0.000 1.105 228 L CA 1.063 55.920 54.840 0.028 0.000 0.775 228 L CB -0.247 41.843 42.059 0.052 0.000 0.913 228 L HN 0.306 nan 8.230 nan 0.000 0.440 229 R N -0.889 119.636 120.500 0.043 0.000 2.275 229 R HA 0.020 4.360 4.340 -0.000 0.000 0.199 229 R C 2.089 178.404 176.300 0.025 0.000 0.989 229 R CA 0.418 56.540 56.100 0.037 0.000 1.016 229 R CB 0.089 30.409 30.300 0.034 0.000 0.918 229 R HN 0.260 nan 8.270 nan 0.000 0.473 230 R N 0.465 120.976 120.500 0.018 0.000 2.223 230 R HA 0.133 4.473 4.340 -0.000 0.000 0.198 230 R C 1.027 177.333 176.300 0.011 0.000 0.984 230 R CA 0.136 56.243 56.100 0.012 0.000 1.018 230 R CB 0.077 30.380 30.300 0.006 0.000 0.945 230 R HN 0.201 nan 8.270 nan 0.000 0.479 231 I N -0.518 120.059 120.570 0.012 0.000 3.079 231 I HA 0.220 4.390 4.170 -0.000 0.000 0.295 231 I C 0.349 176.474 176.117 0.014 0.000 1.094 231 I CA -0.495 60.811 61.300 0.010 0.000 1.295 231 I CB 1.191 39.196 38.000 0.008 0.000 1.443 231 I HN -0.161 nan 8.210 nan 0.000 0.607 232 T N 0.631 115.191 114.554 0.009 0.000 2.930 232 T HA 0.659 5.009 4.350 -0.000 0.000 0.290 232 T C -2.663 172.040 174.700 0.004 0.000 1.052 232 T CA -1.944 60.160 62.100 0.007 0.000 1.017 232 T CB 1.276 70.145 68.868 0.003 0.000 1.137 232 T HN 0.538 nan 8.240 nan 0.000 0.511 233 P HA 0.339 nan 4.420 nan 0.000 0.265 233 P C 0.345 177.643 177.300 -0.003 0.000 1.187 233 P CA 0.173 63.271 63.100 -0.004 0.000 0.766 233 P CB 0.327 32.021 31.700 -0.011 0.000 0.820 234 G N 0.690 109.488 108.800 -0.003 0.000 3.392 234 G HA2 0.420 4.380 3.960 -0.000 0.000 0.185 234 G HA3 0.420 4.380 3.960 -0.000 0.000 0.185 234 G C 1.087 175.983 174.900 -0.007 0.000 1.206 234 G CA 0.184 45.282 45.100 -0.004 0.000 0.776 234 G HN 0.435 nan 8.290 nan 0.000 0.697 235 A N -0.262 122.553 122.820 -0.007 0.000 1.906 235 A HA 0.016 4.336 4.320 -0.000 0.000 0.222 235 A C 2.076 179.653 177.584 -0.011 0.000 1.282 235 A CA 2.915 54.946 52.037 -0.010 0.000 0.675 235 A CB -1.210 17.784 19.000 -0.011 0.000 0.838 235 A HN 1.616 nan 8.150 nan 0.000 0.469 236 G N -3.300 105.495 108.800 -0.009 0.000 4.222 236 G HA2 0.486 4.446 3.960 -0.000 0.000 0.301 236 G HA3 0.486 4.446 3.960 -0.000 0.000 0.301 236 G C 0.983 175.876 174.900 -0.012 0.000 1.171 236 G CA 0.658 45.751 45.100 -0.011 0.000 0.937 236 G HN 1.764 nan 8.290 nan 0.000 0.557 237 G N -0.106 108.687 108.800 -0.012 0.000 2.155 237 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 237 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 237 G C 0.111 175.001 174.900 -0.017 0.000 0.983 237 G CA 0.507 45.597 45.100 -0.015 0.000 0.676 237 G HN 0.582 nan 8.290 nan 0.000 0.528 238 E N -0.979 119.215 120.200 -0.011 0.000 2.222 238 E HA 0.616 4.965 4.350 -0.000 0.000 0.267 238 E C 0.144 176.745 176.600 0.001 0.000 0.963 238 E CA -1.045 55.350 56.400 -0.008 0.000 0.837 238 E CB 1.338 31.039 29.700 0.002 0.000 1.183 238 E HN 0.158 nan 8.360 nan 0.000 0.403 239 L N 3.208 124.438 121.223 0.012 0.000 2.334 239 L HA 0.088 4.428 4.340 -0.000 0.000 0.286 239 L C 0.001 176.891 176.870 0.033 0.000 1.108 239 L CA -0.339 54.520 54.840 0.031 0.000 0.875 239 L CB 0.039 42.138 42.059 0.067 0.000 1.246 239 L HN 0.229 nan 8.230 nan 0.000 0.439 240 Q N 2.859 122.670 119.800 0.017 0.000 2.288 240 Q HA 0.037 4.377 4.340 -0.000 0.000 0.258 240 Q C 0.958 176.957 176.000 -0.002 0.000 0.957 240 Q CA -0.315 55.495 55.803 0.011 0.000 0.919 240 Q CB 2.104 30.847 28.738 0.009 0.000 1.185 240 Q HN 0.551 nan 8.270 nan 0.000 0.408 241 L N 3.401 124.612 121.223 -0.019 0.000 2.191 241 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 241 L C 1.756 178.604 176.870 -0.036 0.000 1.103 241 L CA 1.980 56.781 54.840 -0.066 0.000 0.769 241 L CB -0.313 41.648 42.059 -0.163 0.000 0.908 241 L HN 0.615 nan 8.230 nan 0.000 0.438 242 T N -0.293 114.264 114.554 0.005 0.000 2.652 242 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 242 T C 1.455 176.161 174.700 0.011 0.000 1.039 242 T CA 1.655 63.769 62.100 0.024 0.000 1.153 242 T CB -0.370 68.502 68.868 0.008 0.000 0.863 242 T HN 0.431 nan 8.240 nan 0.000 0.428 243 D N 1.346 121.747 120.400 0.002 0.000 2.133 243 D HA -0.080 4.560 4.640 -0.000 0.000 0.195 243 D C 2.301 178.600 176.300 -0.002 0.000 0.997 243 D CA 1.355 55.355 54.000 0.001 0.000 0.840 243 D CB -0.481 40.319 40.800 0.001 0.000 0.947 243 D HN 0.429 nan 8.370 nan 0.000 0.452 244 A N 0.559 123.371 122.820 -0.013 0.000 1.930 244 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 244 A C 2.398 179.965 177.584 -0.029 0.000 1.175 244 A CA 0.747 52.768 52.037 -0.027 0.000 0.627 244 A CB -0.618 18.354 19.000 -0.046 0.000 0.815 244 A HN 0.192 nan 8.150 nan 0.000 0.443 245 I N -0.332 120.233 120.570 -0.010 0.000 2.179 245 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 245 I C 2.301 178.446 176.117 0.047 0.000 1.088 245 I CA 1.914 63.231 61.300 0.029 0.000 1.357 245 I CB -0.433 37.620 38.000 0.089 0.000 1.051 245 I HN 0.352 nan 8.210 nan 0.000 0.409 246 D N 0.912 121.336 120.400 0.040 0.000 2.123 246 D HA -0.218 4.422 4.640 -0.000 0.000 0.196 246 D C 2.029 178.345 176.300 0.027 0.000 0.992 246 D CA 1.075 55.098 54.000 0.039 0.000 0.833 246 D CB -0.017 40.798 40.800 0.025 0.000 0.954 246 D HN 0.146 nan 8.370 nan 0.000 0.455 247 L N 0.354 121.584 121.223 0.011 0.000 2.012 247 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 247 L C 2.077 178.950 176.870 0.006 0.000 1.073 247 L CA 1.622 56.465 54.840 0.004 0.000 0.748 247 L CB -0.763 41.292 42.059 -0.007 0.000 0.891 247 L HN 0.202 nan 8.230 nan 0.000 0.431 248 L N -1.083 120.136 121.223 -0.007 0.000 2.083 248 L HA -0.240 4.100 4.340 -0.000 0.000 0.209 248 L C 2.535 179.453 176.870 0.080 0.000 1.083 248 L CA 1.439 56.273 54.840 -0.009 0.000 0.752 248 L CB -0.510 41.483 42.059 -0.110 0.000 0.899 248 L HN 0.320 nan 8.230 nan 0.000 0.433 249 I N -0.160 120.454 120.570 0.072 0.000 2.163 249 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 249 I C 1.936 178.079 176.117 0.043 0.000 1.081 249 I CA 1.233 62.572 61.300 0.064 0.000 1.353 249 I CB -0.378 37.654 38.000 0.053 0.000 1.054 249 I HN 0.189 nan 8.210 nan 0.000 0.407 250 D N 0.583 121.003 120.400 0.034 0.000 2.311 250 D HA -0.190 4.450 4.640 -0.000 0.000 0.212 250 D C 1.583 177.899 176.300 0.025 0.000 0.972 250 D CA 1.117 55.132 54.000 0.024 0.000 0.887 250 D CB -0.146 40.665 40.800 0.019 0.000 0.915 250 D HN 0.412 nan 8.370 nan 0.000 0.497 251 E N -1.318 118.903 120.200 0.035 0.000 2.501 251 E HA 0.259 4.609 4.350 -0.000 0.000 0.200 251 E C 0.859 177.490 176.600 0.052 0.000 1.016 251 E CA 0.064 56.487 56.400 0.037 0.000 0.921 251 E CB 0.510 30.228 29.700 0.031 0.000 1.034 251 E HN 0.212 nan 8.360 nan 0.000 0.468 252 G N 1.574 110.406 108.800 0.053 0.000 2.176 252 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.253 252 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.253 252 G C 0.044 174.985 174.900 0.067 0.000 0.979 252 G CA 0.491 45.619 45.100 0.047 0.000 0.641 252 G HN 0.528 nan 8.290 nan 0.000 0.530 253 H N 2.569 121.637 119.070 -0.003 0.000 2.886 253 H HA 0.484 5.040 4.556 -0.000 0.000 0.329 253 H C -1.930 173.389 175.328 -0.015 0.000 1.044 253 H CA -0.506 55.542 56.048 0.002 0.000 1.456 253 H CB 1.016 30.778 29.762 0.001 0.000 1.464 253 H HN 0.197 nan 8.280 nan 0.000 0.573 254 P HA 0.113 nan 4.420 nan 0.000 0.280 254 P C -1.150 175.957 177.300 -0.322 0.000 1.244 254 P CA -0.278 62.649 63.100 -0.289 0.000 0.784 254 P CB 1.315 32.936 31.700 -0.132 0.000 0.913 255 V N 4.530 124.247 119.914 -0.328 0.000 2.569 255 V HA 0.343 4.463 4.120 -0.000 0.000 0.301 255 V C -0.231 175.586 176.094 -0.462 0.000 1.044 255 V CA -0.489 61.681 62.300 -0.216 0.000 0.874 255 V CB 1.556 33.359 31.823 -0.035 0.000 1.002 255 V HN 0.638 nan 8.190 nan 0.000 0.424 256 H N 4.586 123.538 119.070 -0.198 0.000 2.679 256 H HA 0.666 5.222 4.556 -0.000 0.000 0.367 256 H C -0.600 174.555 175.328 -0.288 0.000 1.162 256 H CA -0.524 55.352 56.048 -0.287 0.000 1.181 256 H CB 2.904 32.440 29.762 -0.378 0.000 1.693 256 H HN 0.699 nan 8.280 nan 0.000 0.538 257 I N -0.756 119.668 120.570 -0.243 0.000 2.474 257 I HA 0.468 4.638 4.170 -0.000 0.000 0.294 257 I C -0.629 175.372 176.117 -0.194 0.000 1.005 257 I CA -1.069 60.028 61.300 -0.339 0.000 1.113 257 I CB 1.895 39.506 38.000 -0.647 0.000 1.289 257 I HN 0.063 nan 8.210 nan 0.000 0.436 258 V N 6.892 126.725 119.914 -0.135 0.000 2.364 258 V HA 0.369 4.489 4.120 -0.000 0.000 0.272 258 V C 0.395 176.454 176.094 -0.059 0.000 1.036 258 V CA -0.396 61.860 62.300 -0.074 0.000 0.880 258 V CB 1.365 33.166 31.823 -0.036 0.000 0.991 258 V HN 0.528 nan 8.190 nan 0.000 0.460 259 I N 4.939 125.482 120.570 -0.044 0.000 2.352 259 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 259 I C 0.118 176.253 176.117 0.031 0.000 1.036 259 I CA -0.445 60.846 61.300 -0.015 0.000 1.336 259 I CB 0.480 38.460 38.000 -0.032 0.000 1.407 259 I HN 0.629 nan 8.210 nan 0.000 0.497 260 H N 6.492 125.533 119.070 -0.047 0.000 2.668 260 H HA 0.153 4.709 4.556 -0.000 0.000 0.303 260 H C 0.456 175.761 175.328 -0.038 0.000 1.074 260 H CA 0.141 56.164 56.048 -0.041 0.000 1.406 260 H CB 1.041 30.776 29.762 -0.045 0.000 1.442 260 H HN 0.497 nan 8.280 nan 0.000 0.482 261 Q N 3.304 122.830 119.800 -0.458 0.000 2.396 261 Q HA 0.143 4.483 4.340 -0.000 0.000 0.209 261 Q C 1.138 176.854 176.000 -0.474 0.000 0.906 261 Q CA 0.462 56.060 55.803 -0.342 0.000 0.927 261 Q CB 0.943 29.567 28.738 -0.190 0.000 1.069 261 Q HN 0.874 nan 8.270 nan 0.000 0.523 262 G N 1.414 109.621 108.800 -0.989 0.000 2.468 262 G HA2 0.103 4.063 3.960 -0.000 0.000 0.264 262 G HA3 0.103 4.063 3.960 -0.000 0.000 0.264 262 G C -0.161 174.639 174.900 -0.166 0.000 1.460 262 G CA -0.304 44.446 45.100 -0.582 0.000 1.060 262 G HN -0.018 nan 8.290 nan 0.000 0.543 263 K N -0.263 120.224 120.400 0.145 0.000 2.144 263 K HA 0.439 4.759 4.320 -0.000 0.000 0.270 263 K C -0.037 176.630 176.600 0.111 0.000 1.005 263 K CA -0.487 55.838 56.287 0.064 0.000 0.932 263 K CB 0.850 33.325 32.500 -0.043 0.000 1.021 263 K HN 0.463 nan 8.250 nan 0.000 0.462 264 R N 3.178 123.621 120.500 -0.095 0.000 2.651 264 R HA 0.319 4.659 4.340 -0.000 0.000 0.278 264 R C -1.508 174.641 176.300 -0.252 0.000 1.010 264 R CA -0.437 55.597 56.100 -0.110 0.000 0.896 264 R CB 1.050 31.327 30.300 -0.040 0.000 1.211 264 R HN 0.823 nan 8.270 nan 0.000 0.456 265 H N 1.725 120.851 119.070 0.093 0.000 2.667 265 H HA 0.174 4.730 4.556 -0.000 0.000 0.353 265 H C -1.111 174.284 175.328 0.111 0.000 1.072 265 H CA -0.686 55.434 56.048 0.120 0.000 1.214 265 H CB 2.395 32.261 29.762 0.172 0.000 1.600 265 H HN 0.502 nan 8.280 nan 0.000 0.527 266 D N 3.929 124.485 120.400 0.259 0.000 2.411 266 D HA 0.104 4.744 4.640 -0.000 0.000 0.225 266 D C 0.810 177.270 176.300 0.268 0.000 1.156 266 D CA -0.284 53.853 54.000 0.229 0.000 0.874 266 D CB 0.448 41.408 40.800 0.266 0.000 1.034 266 D HN 0.479 nan 8.370 nan 0.000 0.502 267 L N 2.553 123.931 121.223 0.259 0.000 2.599 267 L HA 0.201 4.541 4.340 -0.000 0.000 0.230 267 L C 2.257 179.333 176.870 0.343 0.000 1.141 267 L CA 0.121 55.153 54.840 0.321 0.000 0.877 267 L CB 0.117 42.322 42.059 0.245 0.000 1.009 267 L HN 0.415 nan 8.230 nan 0.000 0.447 268 G N 1.099 110.066 108.800 0.277 0.000 2.625 268 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.214 268 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.214 268 G C 0.381 175.408 174.900 0.211 0.000 1.132 268 G CA 0.406 45.669 45.100 0.273 0.000 0.782 268 G HN 0.632 nan 8.290 nan 0.000 0.538 269 N N -2.619 116.129 118.700 0.080 0.000 2.591 269 N HA 0.428 5.168 4.740 -0.000 0.000 0.263 269 N C -2.538 172.797 175.510 -0.292 0.000 1.308 269 N CA -1.684 51.134 53.050 -0.387 0.000 0.837 269 N CB 1.773 40.131 38.487 -0.216 0.000 1.548 269 N HN -0.293 nan 8.380 nan 0.000 0.493 270 P HA -0.068 nan 4.420 nan 0.000 0.215 270 P C 1.398 178.752 177.300 0.089 0.000 1.157 270 P CA 2.167 65.246 63.100 -0.035 0.000 0.874 270 P CB -0.171 31.474 31.700 -0.092 0.000 0.790 271 G N -0.989 107.817 108.800 0.010 0.000 2.479 271 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.220 271 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.220 271 G C 1.602 176.558 174.900 0.094 0.000 1.115 271 G CA 1.016 46.140 45.100 0.039 0.000 0.757 271 G HN 0.432 nan 8.290 nan 0.000 0.560 272 G N -0.876 108.007 108.800 0.139 0.000 2.608 272 G HA2 0.028 3.988 3.960 -0.000 0.000 0.210 272 G HA3 0.028 3.988 3.960 -0.000 0.000 0.210 272 G C 1.475 176.522 174.900 0.246 0.000 1.139 272 G CA 0.682 45.902 45.100 0.201 0.000 0.812 272 G HN 0.361 nan 8.290 nan 0.000 0.529 273 Y N 1.511 121.909 120.300 0.163 0.000 2.163 273 Y HA 0.033 4.583 4.550 -0.000 0.000 0.288 273 Y C 2.444 178.393 175.900 0.081 0.000 1.136 273 Y CA 1.138 59.332 58.100 0.158 0.000 1.147 273 Y CB -0.208 38.444 38.460 0.321 0.000 0.987 273 Y HN 0.140 nan 8.280 nan 0.000 0.509 274 I N 0.758 121.316 120.570 -0.021 0.000 2.118 274 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 274 I C -0.593 175.438 176.117 -0.143 0.000 1.070 274 I CA 1.676 62.890 61.300 -0.144 0.000 1.327 274 I CB -1.621 36.377 38.000 -0.004 0.000 1.034 274 I HN 0.213 nan 8.210 nan 0.000 0.405 275 P HA -0.118 nan 4.420 nan 0.000 0.218 275 P C 1.386 178.632 177.300 -0.089 0.000 1.149 275 P CA 1.577 64.676 63.100 -0.000 0.000 0.817 275 P CB -0.034 31.727 31.700 0.102 0.000 0.785 276 A N -1.065 121.615 122.820 -0.233 0.000 1.930 276 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 276 A C 2.339 179.779 177.584 -0.240 0.000 1.175 276 A CA 1.596 53.287 52.037 -0.576 0.000 0.627 276 A CB -1.707 17.034 19.000 -0.432 0.000 0.815 276 A HN 0.204 nan 8.150 nan 0.000 0.443 277 C N -1.347 117.773 119.300 -0.301 0.000 2.446 277 C HA -0.043 4.417 4.460 -0.000 0.000 0.277 277 C C 2.741 177.678 174.990 -0.088 0.000 1.275 277 C CA 0.973 59.843 59.018 -0.248 0.000 1.727 277 C CB -1.198 26.279 27.740 -0.437 0.000 2.010 277 C HN 0.458 nan 8.230 nan 0.000 0.486 278 V N 1.131 120.992 119.914 -0.089 0.000 2.287 278 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 278 V C 2.297 178.402 176.094 0.019 0.000 1.053 278 V CA 2.558 64.842 62.300 -0.027 0.000 1.027 278 V CB -0.762 31.050 31.823 -0.019 0.000 0.646 278 V HN 0.482 nan 8.190 nan 0.000 0.447 279 D N -0.259 120.154 120.400 0.021 0.000 2.106 279 D HA -0.203 4.437 4.640 -0.000 0.000 0.191 279 D C 1.901 178.193 176.300 -0.014 0.000 0.997 279 D CA 1.798 55.809 54.000 0.019 0.000 0.834 279 D CB -0.243 40.598 40.800 0.069 0.000 0.956 279 D HN 0.404 nan 8.370 nan 0.000 0.448 280 F N 0.300 120.234 119.950 -0.027 0.000 2.259 280 F HA 0.128 4.655 4.527 -0.000 0.000 0.298 280 F C 2.550 178.397 175.800 0.079 0.000 1.088 280 F CA 1.105 59.122 58.000 0.028 0.000 1.358 280 F CB -0.682 38.324 39.000 0.010 0.000 1.040 280 F HN 0.051 nan 8.300 nan 0.000 0.505 281 G N 0.142 109.065 108.800 0.206 0.000 2.418 281 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 281 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 281 G C 1.734 176.738 174.900 0.174 0.000 1.158 281 G CA 0.720 45.916 45.100 0.160 0.000 0.771 281 G HN 0.318 nan 8.290 nan 0.000 0.545 282 L N 0.797 122.085 121.223 0.108 0.000 2.141 282 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 282 L C 2.739 179.659 176.870 0.083 0.000 1.094 282 L CA 0.996 55.885 54.840 0.082 0.000 0.763 282 L CB -0.111 41.974 42.059 0.044 0.000 0.908 282 L HN 0.135 nan 8.230 nan 0.000 0.437 283 S N -2.597 113.150 115.700 0.079 0.000 2.593 283 S HA -0.009 4.461 4.470 -0.000 0.000 0.217 283 S C 0.718 175.370 174.600 0.087 0.000 0.966 283 S CA -0.181 58.047 58.200 0.048 0.000 0.914 283 S CB -0.391 62.803 63.200 -0.011 0.000 0.776 283 S HN 0.314 nan 8.310 nan 0.000 0.523 284 H N 2.825 121.947 119.070 0.086 0.000 2.975 284 H HA 0.082 4.638 4.556 -0.000 0.000 0.303 284 H C -1.923 173.433 175.328 0.046 0.000 1.023 284 H CA -1.311 54.800 56.048 0.104 0.000 1.473 284 H CB 1.247 31.132 29.762 0.205 0.000 1.498 284 H HN 0.028 nan 8.280 nan 0.000 0.549 285 P HA -0.147 nan 4.420 nan 0.000 0.219 285 P C 1.300 178.606 177.300 0.011 0.000 1.146 285 P CA 0.653 63.719 63.100 -0.057 0.000 0.808 285 P CB 0.499 32.120 31.700 -0.131 0.000 0.779 286 V N -2.696 117.286 119.914 0.113 0.000 2.581 286 V HA -0.068 4.052 4.120 -0.000 0.000 0.240 286 V C 1.940 177.909 176.094 -0.208 0.000 1.054 286 V CA 1.286 63.490 62.300 -0.159 0.000 1.076 286 V CB -1.132 30.398 31.823 -0.488 0.000 0.748 286 V HN 0.017 nan 8.190 nan 0.000 0.474 287 Y N 1.087 121.493 120.300 0.178 0.000 2.503 287 Y HA 0.270 4.820 4.550 -0.000 0.000 0.278 287 Y C 2.518 178.456 175.900 0.063 0.000 1.111 287 Y CA 0.516 58.644 58.100 0.048 0.000 1.270 287 Y CB -0.666 37.739 38.460 -0.092 0.000 1.063 287 Y HN 0.242 nan 8.280 nan 0.000 0.548 288 G N 1.098 110.035 108.800 0.227 0.000 2.649 288 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.220 288 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.220 288 G C 1.927 176.885 174.900 0.097 0.000 1.189 288 G CA 1.641 46.829 45.100 0.147 0.000 0.777 288 G HN 0.459 nan 8.290 nan 0.000 0.602 289 A N -0.109 122.757 122.820 0.077 0.000 1.865 289 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 289 A C 2.384 180.002 177.584 0.057 0.000 1.191 289 A CA 2.145 54.215 52.037 0.054 0.000 0.623 289 A CB -0.555 18.469 19.000 0.039 0.000 0.826 289 A HN 0.493 nan 8.150 nan 0.000 0.444 290 Q N -1.316 118.527 119.800 0.071 0.000 2.119 290 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 290 Q C 2.122 178.161 176.000 0.065 0.000 0.972 290 Q CA 1.260 57.104 55.803 0.069 0.000 0.847 290 Q CB -0.234 28.555 28.738 0.086 0.000 0.903 290 Q HN 0.594 nan 8.270 nan 0.000 0.433 291 L N 1.203 122.473 121.223 0.078 0.000 2.027 291 L HA -0.207 4.133 4.340 -0.000 0.000 0.206 291 L C 2.433 179.329 176.870 0.042 0.000 1.074 291 L CA 1.677 56.550 54.840 0.055 0.000 0.745 291 L CB -0.325 41.771 42.059 0.061 0.000 0.898 291 L HN 0.053 nan 8.230 nan 0.000 0.433 292 K N -0.460 119.968 120.400 0.047 0.000 2.001 292 K HA -0.251 4.069 4.320 -0.000 0.000 0.214 292 K C 1.767 178.386 176.600 0.032 0.000 1.050 292 K CA 2.204 58.513 56.287 0.037 0.000 0.934 292 K CB -0.261 32.261 32.500 0.036 0.000 0.718 292 K HN 0.379 nan 8.250 nan 0.000 0.443 293 D N 0.242 120.662 120.400 0.033 0.000 2.104 293 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 293 D C 1.881 178.198 176.300 0.028 0.000 0.994 293 D CA 1.497 55.514 54.000 0.028 0.000 0.830 293 D CB -0.460 40.356 40.800 0.027 0.000 0.959 293 D HN 0.404 nan 8.370 nan 0.000 0.452 294 A N 0.990 123.827 122.820 0.030 0.000 1.883 294 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 294 A C 2.440 180.042 177.584 0.030 0.000 1.186 294 A CA 1.260 53.314 52.037 0.027 0.000 0.624 294 A CB -0.881 18.134 19.000 0.024 0.000 0.822 294 A HN 0.200 nan 8.150 nan 0.000 0.444 295 I N -0.797 119.791 120.570 0.029 0.000 2.226 295 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 295 I C 2.482 178.621 176.117 0.038 0.000 1.100 295 I CA 1.647 62.965 61.300 0.031 0.000 1.374 295 I CB -0.239 37.774 38.000 0.022 0.000 1.057 295 I HN 0.260 nan 8.210 nan 0.000 0.413 296 K N 0.386 120.806 120.400 0.032 0.000 2.057 296 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 296 K C 2.192 178.813 176.600 0.035 0.000 1.049 296 K CA 1.460 57.766 56.287 0.031 0.000 0.931 296 K CB -0.124 32.391 32.500 0.025 0.000 0.714 296 K HN 0.381 nan 8.250 nan 0.000 0.440 297 Q N 0.261 120.080 119.800 0.032 0.000 2.079 297 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 297 Q C 2.163 178.188 176.000 0.041 0.000 0.974 297 Q CA 1.157 56.977 55.803 0.029 0.000 0.840 297 Q CB -0.076 28.674 28.738 0.020 0.000 0.898 297 Q HN 0.307 nan 8.270 nan 0.000 0.430 298 I N 0.731 121.337 120.570 0.061 0.000 2.208 298 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 298 I C 2.171 178.404 176.117 0.194 0.000 1.097 298 I CA 1.125 62.493 61.300 0.113 0.000 1.363 298 I CB -0.226 37.849 38.000 0.125 0.000 1.051 298 I HN 0.190 nan 8.210 nan 0.000 0.413 299 L N 0.355 121.656 121.223 0.130 0.000 1.989 299 L HA -0.269 4.071 4.340 -0.000 0.000 0.211 299 L C 2.857 179.795 176.870 0.114 0.000 1.071 299 L CA 1.627 56.540 54.840 0.121 0.000 0.749 299 L CB -0.797 41.299 42.059 0.061 0.000 0.890 299 L HN 0.270 nan 8.230 nan 0.000 0.431 300 A N -0.173 122.687 122.820 0.067 0.000 1.908 300 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 300 A C 2.142 179.742 177.584 0.027 0.000 1.181 300 A CA 2.001 54.063 52.037 0.041 0.000 0.627 300 A CB -0.570 18.445 19.000 0.026 0.000 0.818 300 A HN 0.510 nan 8.150 nan 0.000 0.445 301 E N -1.279 118.924 120.200 0.005 0.000 2.118 301 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 301 E C 1.884 178.415 176.600 -0.114 0.000 0.992 301 E CA 1.541 57.898 56.400 -0.072 0.000 0.804 301 E CB -0.292 29.325 29.700 -0.139 0.000 0.741 301 E HN 0.854 nan 8.360 nan 0.000 0.458 302 H N 0.482 119.555 119.070 0.006 0.000 2.299 302 H HA -0.053 4.503 4.556 -0.000 0.000 0.302 302 H C 2.048 177.379 175.328 0.005 0.000 1.078 302 H CA 1.454 57.506 56.048 0.005 0.000 1.323 302 H CB 0.080 29.846 29.762 0.006 0.000 1.381 302 H HN 0.103 nan 8.280 nan 0.000 0.498 303 E N 0.360 120.632 120.200 0.120 0.000 2.048 303 E HA -0.296 4.054 4.350 -0.000 0.000 0.202 303 E C 2.414 179.038 176.600 0.039 0.000 1.021 303 E CA 1.244 57.683 56.400 0.066 0.000 0.825 303 E CB -0.217 29.512 29.700 0.048 0.000 0.756 303 E HN 0.516 nan 8.360 nan 0.000 0.454 304 A N 1.080 123.912 122.820 0.020 0.000 1.917 304 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 304 A C 2.382 179.965 177.584 -0.002 0.000 1.182 304 A CA 2.123 54.161 52.037 0.003 0.000 0.633 304 A CB -0.915 18.079 19.000 -0.010 0.000 0.819 304 A HN 0.345 nan 8.150 nan 0.000 0.448 305 A N -0.516 122.296 122.820 -0.013 0.000 1.933 305 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 305 A C 1.937 179.529 177.584 0.012 0.000 1.175 305 A CA 1.661 53.689 52.037 -0.015 0.000 0.628 305 A CB -0.473 18.501 19.000 -0.043 0.000 0.814 305 A HN 0.677 nan 8.150 nan 0.000 0.444 306 E N -0.469 119.750 120.200 0.032 0.000 2.028 306 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 306 E C 2.398 179.010 176.600 0.020 0.000 0.988 306 E CA 1.042 57.462 56.400 0.034 0.000 0.799 306 E CB -0.173 29.554 29.700 0.045 0.000 0.755 306 E HN 0.559 nan 8.360 nan 0.000 0.447 307 R N 0.643 121.153 120.500 0.017 0.000 2.075 307 R HA -0.054 4.286 4.340 -0.000 0.000 0.230 307 R C 1.561 177.866 176.300 0.008 0.000 1.140 307 R CA 0.736 56.842 56.100 0.011 0.000 0.928 307 R CB -0.615 29.691 30.300 0.010 0.000 0.834 307 R HN 0.077 nan 8.270 nan 0.000 0.429 308 I N 0.000 120.573 120.570 0.005 0.000 2.984 308 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 308 I CA 0.000 61.300 61.300 0.001 0.000 1.566 308 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 308 I HN 0.000 nan 8.210 nan 0.000 0.494