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 1gg1_1_C DATA FIRST_RESID 8 DATA SEQUENCE LRIKEIKELL PPVALLEKFP ATENAANTVA HARKAIHKIL KGNDDRLLVV DATA SEQUENCE IGPCSIHDPV AAKEYATRLL ALREELKDEL EIVMRVYFEK PRTTVGWKGL DATA SEQUENCE INDPHMDNSF QINDGLRIAR KLLLDINDSG LPAAGEFLDM ITPQYLADLM DATA SEQUENCE SWGAIGARTT ESQVHRELAS GLSCPVGFKN GTDGTIKVAI DAINAAGAPH DATA SEQUENCE CFLSVTKWGH SAIVNTSGNG DCHIILRGGK EPNYSAKHVA EVKEGLNKAG DATA SEQUENCE LPAQVMIDFS HANSSKQFKK QMDVCADVCQ QIAGGEKAII GVMVESHLVE DATA SEQUENCE GNQSLXXXEP LAYGKSITDA CIGWEDTDAL LRQLANAVKA RR 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.870 176.870 0.000 0.000 1.165 8 L CA 0.000 54.841 54.840 0.001 0.000 0.813 8 L CB 0.000 42.060 42.059 0.001 0.000 0.961 9 R N 2.689 123.188 120.500 -0.002 0.000 2.586 9 R HA 0.442 4.782 4.340 0.000 0.000 0.336 9 R C -0.713 175.582 176.300 -0.009 0.000 1.060 9 R CA -0.293 55.805 56.100 -0.004 0.000 1.079 9 R CB 0.416 30.713 30.300 -0.004 0.000 1.317 9 R HN 0.218 nan 8.270 nan 0.000 0.568 10 I N 1.779 122.344 120.570 -0.008 0.000 2.330 10 I HA 0.153 4.323 4.170 0.000 0.000 0.286 10 I C 1.370 177.482 176.117 -0.008 0.000 1.025 10 I CA -0.097 61.196 61.300 -0.011 0.000 1.197 10 I CB 1.000 38.995 38.000 -0.009 0.000 1.358 10 I HN 0.110 nan 8.210 nan 0.000 0.467 11 K N 5.395 125.788 120.400 -0.012 0.000 1.991 11 K HA 0.222 4.542 4.320 0.000 0.000 0.207 11 K C 0.863 177.463 176.600 -0.001 0.000 1.045 11 K CA 1.801 58.086 56.287 -0.004 0.000 0.937 11 K CB -0.326 32.172 32.500 -0.004 0.000 0.720 11 K HN 0.740 nan 8.250 nan 0.000 0.438 12 E N -0.907 119.290 120.200 -0.006 0.000 2.429 12 E HA 0.753 5.103 4.350 0.000 0.000 0.276 12 E C -1.276 175.321 176.600 -0.005 0.000 0.953 12 E CA -0.423 55.977 56.400 0.001 0.000 0.787 12 E CB 1.483 31.189 29.700 0.009 0.000 1.307 12 E HN 0.412 nan 8.360 nan 0.000 0.458 13 I N 1.174 121.746 120.570 0.002 0.000 2.533 13 I HA 0.498 4.668 4.170 0.000 0.000 0.290 13 I C -0.466 175.658 176.117 0.011 0.000 1.056 13 I CA -0.812 60.489 61.300 0.003 0.000 1.057 13 I CB 2.207 40.211 38.000 0.006 0.000 1.240 13 I HN 0.447 nan 8.210 nan 0.000 0.423 14 K N 3.290 123.697 120.400 0.012 0.000 2.443 14 K HA 0.609 4.929 4.320 0.000 0.000 0.251 14 K C -0.232 176.382 176.600 0.024 0.000 0.972 14 K CA -0.687 55.611 56.287 0.020 0.000 0.833 14 K CB 1.891 34.405 32.500 0.023 0.000 1.317 14 K HN 0.656 nan 8.250 nan 0.000 0.441 15 E N 1.452 121.670 120.200 0.029 0.000 2.413 15 E HA 0.186 4.536 4.350 0.000 0.000 0.263 15 E C -0.962 175.659 176.600 0.036 0.000 1.015 15 E CA -0.056 56.365 56.400 0.036 0.000 0.916 15 E CB 0.382 30.105 29.700 0.037 0.000 0.947 15 E HN 0.385 nan 8.360 nan 0.000 0.440 16 L N 2.630 123.881 121.223 0.047 0.000 2.381 16 L HA 0.483 4.823 4.340 0.000 0.000 0.274 16 L C -0.512 176.407 176.870 0.082 0.000 0.988 16 L CA -0.592 54.280 54.840 0.053 0.000 0.824 16 L CB 1.838 43.933 42.059 0.060 0.000 1.263 16 L HN 0.678 nan 8.230 nan 0.000 0.410 17 L N 6.860 128.137 121.223 0.089 0.000 2.453 17 L HA 0.306 4.646 4.340 0.000 0.000 0.272 17 L C -1.821 175.156 176.870 0.179 0.000 1.182 17 L CA -1.441 53.465 54.840 0.110 0.000 0.858 17 L CB 0.288 42.413 42.059 0.110 0.000 1.120 17 L HN 0.517 nan 8.230 nan 0.000 0.474 18 P HA 0.198 nan 4.420 nan 0.000 0.276 18 P C -2.391 174.792 177.300 -0.196 0.000 1.244 18 P CA -1.807 61.263 63.100 -0.050 0.000 0.801 18 P CB 0.700 32.341 31.700 -0.099 0.000 1.006 19 P HA -0.182 nan 4.420 nan 0.000 0.216 19 P C 1.612 178.643 177.300 -0.448 0.000 1.154 19 P CA 1.574 64.166 63.100 -0.848 0.000 0.865 19 P CB -0.430 30.711 31.700 -0.931 0.000 0.789 20 V N -2.722 116.899 119.914 -0.489 0.000 2.568 20 V HA -0.220 3.900 4.120 0.000 0.000 0.253 20 V C 2.159 178.108 176.094 -0.243 0.000 1.072 20 V CA 1.933 63.960 62.300 -0.455 0.000 1.084 20 V CB -2.113 29.298 31.823 -0.686 0.000 0.676 20 V HN 0.047 nan 8.190 nan 0.000 0.469 21 A N 0.372 123.097 122.820 -0.157 0.000 1.929 21 A HA 0.092 4.412 4.320 0.000 0.000 0.216 21 A C 2.191 179.749 177.584 -0.044 0.000 1.176 21 A CA 1.598 53.589 52.037 -0.076 0.000 0.628 21 A CB -0.438 18.547 19.000 -0.023 0.000 0.816 21 A HN 0.444 nan 8.150 nan 0.000 0.444 22 L N -0.494 120.744 121.223 0.025 0.000 2.179 22 L HA -0.004 4.336 4.340 0.000 0.000 0.208 22 L C 2.374 179.302 176.870 0.097 0.000 1.096 22 L CA 1.165 56.087 54.840 0.138 0.000 0.779 22 L CB -1.200 41.023 42.059 0.274 0.000 0.922 22 L HN 0.388 nan 8.230 nan 0.000 0.443 23 L N -0.872 120.342 121.223 -0.016 0.000 2.156 23 L HA -0.133 4.207 4.340 0.000 0.000 0.208 23 L C 2.599 179.441 176.870 -0.046 0.000 1.095 23 L CA 0.785 55.605 54.840 -0.033 0.000 0.770 23 L CB -0.279 41.709 42.059 -0.118 0.000 0.914 23 L HN 0.219 nan 8.230 nan 0.000 0.439 24 E N 0.283 120.430 120.200 -0.089 0.000 2.072 24 E HA -0.207 4.143 4.350 0.000 0.000 0.190 24 E C 2.066 178.584 176.600 -0.136 0.000 0.982 24 E CA 0.914 57.256 56.400 -0.096 0.000 0.803 24 E CB 0.011 29.652 29.700 -0.098 0.000 0.755 24 E HN 0.368 nan 8.360 nan 0.000 0.453 25 K N -0.160 120.104 120.400 -0.227 0.000 2.103 25 K HA -0.052 4.268 4.320 0.000 0.000 0.204 25 K C 0.202 176.449 176.600 -0.589 0.000 1.052 25 K CA 0.764 56.762 56.287 -0.481 0.000 0.945 25 K CB 0.129 32.190 32.500 -0.732 0.000 0.722 25 K HN -0.036 nan 8.250 nan 0.000 0.443 26 F N 2.532 122.471 119.950 -0.018 0.000 2.471 26 F HA 0.339 4.866 4.527 0.000 0.000 0.318 26 F C -2.221 173.570 175.800 -0.015 0.000 1.308 26 F CA -2.464 55.528 58.000 -0.013 0.000 1.162 26 F CB 1.063 40.055 39.000 -0.014 0.000 1.383 26 F HN -0.034 nan 8.300 nan 0.000 0.552 27 P HA 0.152 nan 4.420 nan 0.000 0.273 27 P C -0.386 176.956 177.300 0.070 0.000 1.250 27 P CA -0.274 62.863 63.100 0.060 0.000 0.793 27 P CB 1.108 32.822 31.700 0.022 0.000 1.011 28 A N 1.297 124.145 122.820 0.047 0.000 2.362 28 A HA 0.443 4.763 4.320 0.000 0.000 0.276 28 A C 0.863 178.471 177.584 0.040 0.000 1.153 28 A CA -0.179 51.885 52.037 0.046 0.000 0.813 28 A CB -0.722 18.300 19.000 0.036 0.000 1.081 28 A HN 0.617 nan 8.150 nan 0.000 0.507 29 T N -0.184 114.396 114.554 0.043 0.000 2.860 29 T HA 0.483 4.833 4.350 0.000 0.000 0.299 29 T C 1.362 176.081 174.700 0.032 0.000 1.045 29 T CA 0.307 62.429 62.100 0.037 0.000 1.071 29 T CB 0.779 69.670 68.868 0.039 0.000 0.985 29 T HN 0.948 nan 8.240 nan 0.000 0.537 30 E N 1.628 121.844 120.200 0.027 0.000 2.118 30 E HA -0.220 4.130 4.350 0.000 0.000 0.195 30 E C 1.985 178.601 176.600 0.027 0.000 0.992 30 E CA 1.781 58.196 56.400 0.024 0.000 0.804 30 E CB -1.027 28.685 29.700 0.021 0.000 0.741 30 E HN 0.729 nan 8.360 nan 0.000 0.458 31 N N 0.387 119.104 118.700 0.028 0.000 2.028 31 N HA -0.054 4.686 4.740 0.000 0.000 0.194 31 N C 2.279 177.809 175.510 0.034 0.000 1.050 31 N CA 2.016 55.084 53.050 0.029 0.000 0.848 31 N CB -0.876 37.628 38.487 0.029 0.000 1.038 31 N HN 0.504 nan 8.380 nan 0.000 0.423 32 A N 1.253 124.095 122.820 0.037 0.000 1.903 32 A HA -0.174 4.146 4.320 0.000 0.000 0.219 32 A C 2.381 179.991 177.584 0.042 0.000 1.191 32 A CA 2.658 54.720 52.037 0.042 0.000 0.638 32 A CB -1.131 17.896 19.000 0.044 0.000 0.823 32 A HN 0.388 nan 8.150 nan 0.000 0.451 33 A N -0.481 122.361 122.820 0.037 0.000 1.940 33 A HA -0.212 4.108 4.320 0.000 0.000 0.219 33 A C 1.995 179.600 177.584 0.035 0.000 1.176 33 A CA 1.775 53.833 52.037 0.035 0.000 0.631 33 A CB -0.563 18.454 19.000 0.029 0.000 0.814 33 A HN 0.634 nan 8.150 nan 0.000 0.446 34 N N -1.051 117.669 118.700 0.034 0.000 2.395 34 N HA -0.061 4.679 4.740 0.000 0.000 0.175 34 N C 1.467 177.000 175.510 0.039 0.000 1.029 34 N CA 1.421 54.491 53.050 0.033 0.000 0.897 34 N CB -0.148 38.356 38.487 0.029 0.000 0.991 34 N HN 0.460 nan 8.380 nan 0.000 0.441 35 T N 0.714 115.292 114.554 0.041 0.000 2.821 35 T HA -0.035 4.315 4.350 0.000 0.000 0.267 35 T C 2.147 176.880 174.700 0.055 0.000 1.046 35 T CA 0.743 62.871 62.100 0.046 0.000 1.139 35 T CB 0.007 68.903 68.868 0.046 0.000 0.871 35 T HN -0.024 nan 8.240 nan 0.000 0.454 36 V N 1.328 121.276 119.914 0.058 0.000 2.446 36 V HA 0.019 4.139 4.120 0.000 0.000 0.244 36 V C 2.855 178.989 176.094 0.066 0.000 1.039 36 V CA 1.323 63.664 62.300 0.069 0.000 1.045 36 V CB -1.060 30.805 31.823 0.069 0.000 0.681 36 V HN 0.482 nan 8.190 nan 0.000 0.459 37 A N -0.392 122.459 122.820 0.052 0.000 1.902 37 A HA -0.249 4.071 4.320 0.000 0.000 0.217 37 A C 2.211 179.824 177.584 0.049 0.000 1.181 37 A CA 2.429 54.493 52.037 0.046 0.000 0.623 37 A CB -1.109 17.911 19.000 0.034 0.000 0.818 37 A HN 0.749 nan 8.150 nan 0.000 0.443 38 H N -1.596 117.503 119.070 0.049 0.000 2.326 38 H HA 0.191 4.747 4.556 0.000 0.000 0.301 38 H C 2.549 177.914 175.328 0.061 0.000 1.081 38 H CA 2.288 58.366 56.048 0.050 0.000 1.334 38 H CB -0.947 28.841 29.762 0.043 0.000 1.385 38 H HN 0.737 nan 8.280 nan 0.000 0.504 39 A N 0.781 123.641 122.820 0.067 0.000 1.908 39 A HA -0.158 4.162 4.320 0.000 0.000 0.218 39 A C 2.519 180.165 177.584 0.103 0.000 1.181 39 A CA 1.695 53.779 52.037 0.078 0.000 0.627 39 A CB -0.552 18.498 19.000 0.083 0.000 0.818 39 A HN 0.651 nan 8.150 nan 0.000 0.445 40 R N -0.585 119.979 120.500 0.107 0.000 2.073 40 R HA -0.113 4.227 4.340 0.000 0.000 0.234 40 R C 2.648 179.028 176.300 0.133 0.000 1.134 40 R CA 1.920 58.095 56.100 0.125 0.000 0.952 40 R CB -0.452 29.903 30.300 0.093 0.000 0.850 40 R HN 0.546 nan 8.270 nan 0.000 0.433 41 K N 0.959 121.420 120.400 0.102 0.000 2.097 41 K HA -0.025 4.295 4.320 0.000 0.000 0.206 41 K C 2.097 178.790 176.600 0.156 0.000 1.049 41 K CA 1.578 57.935 56.287 0.117 0.000 0.933 41 K CB -0.903 31.642 32.500 0.075 0.000 0.717 41 K HN 0.371 nan 8.250 nan 0.000 0.442 42 A N 0.917 123.804 122.820 0.113 0.000 1.855 42 A HA 0.031 4.351 4.320 0.000 0.000 0.215 42 A C 2.444 180.085 177.584 0.095 0.000 1.191 42 A CA 1.521 53.611 52.037 0.088 0.000 0.613 42 A CB -0.299 18.738 19.000 0.061 0.000 0.829 42 A HN 0.483 nan 8.150 nan 0.000 0.442 43 I N -1.013 119.630 120.570 0.121 0.000 2.208 43 I HA -0.301 3.869 4.170 0.000 0.000 0.245 43 I C 2.531 178.743 176.117 0.158 0.000 1.097 43 I CA 1.936 63.318 61.300 0.135 0.000 1.363 43 I CB -0.521 37.605 38.000 0.210 0.000 1.051 43 I HN 0.645 nan 8.210 nan 0.000 0.413 44 H N 1.774 120.901 119.070 0.096 0.000 2.267 44 H HA -0.207 4.350 4.556 0.000 0.000 0.297 44 H C 2.335 177.702 175.328 0.065 0.000 1.080 44 H CA 3.021 59.120 56.048 0.086 0.000 1.278 44 H CB -0.338 29.466 29.762 0.071 0.000 1.365 44 H HN 0.127 nan 8.280 nan 0.000 0.489 45 K N 1.152 121.547 120.400 -0.009 0.000 2.127 45 K HA -0.160 4.160 4.320 0.000 0.000 0.208 45 K C 2.396 178.941 176.600 -0.092 0.000 1.047 45 K CA 2.069 58.314 56.287 -0.070 0.000 0.927 45 K CB -1.284 31.245 32.500 0.048 0.000 0.716 45 K HN 0.598 nan 8.250 nan 0.000 0.450 46 I N 0.071 120.614 120.570 -0.045 0.000 2.233 46 I HA -0.165 4.005 4.170 0.000 0.000 0.243 46 I C 2.532 178.613 176.117 -0.059 0.000 1.093 46 I CA 1.050 62.325 61.300 -0.041 0.000 1.380 46 I CB -0.208 37.778 38.000 -0.024 0.000 1.067 46 I HN 0.200 nan 8.210 nan 0.000 0.413 47 L N 1.240 122.430 121.223 -0.055 0.000 2.127 47 L HA -0.227 4.113 4.340 0.000 0.000 0.211 47 L C 2.883 179.707 176.870 -0.076 0.000 1.089 47 L CA 1.650 56.470 54.840 -0.033 0.000 0.757 47 L CB -0.872 41.215 42.059 0.046 0.000 0.899 47 L HN 0.267 nan 8.230 nan 0.000 0.434 48 K N 0.187 120.477 120.400 -0.185 0.000 2.459 48 K HA 0.246 4.566 4.320 0.000 0.000 0.193 48 K C 1.404 177.952 176.600 -0.087 0.000 1.030 48 K CA 0.718 56.902 56.287 -0.171 0.000 1.026 48 K CB -0.669 31.634 32.500 -0.329 0.000 0.809 48 K HN 0.509 nan 8.250 nan 0.000 0.504 49 G N -2.028 106.731 108.800 -0.068 0.000 2.182 49 G HA2 -0.109 3.851 3.960 0.000 0.000 0.248 49 G HA3 -0.109 3.851 3.960 0.000 0.000 0.248 49 G C 0.420 175.302 174.900 -0.030 0.000 1.042 49 G CA 0.966 46.044 45.100 -0.037 0.000 0.775 49 G HN 1.383 nan 8.290 nan 0.000 0.501 50 N N -0.978 117.699 118.700 -0.039 0.000 2.235 50 N HA 0.602 5.342 4.740 0.000 0.000 0.231 50 N C 0.317 175.819 175.510 -0.012 0.000 1.177 50 N CA 1.588 54.626 53.050 -0.020 0.000 0.874 50 N CB 0.286 38.763 38.487 -0.017 0.000 1.097 50 N HN 1.683 nan 8.380 nan 0.000 0.518 51 D N 0.145 120.535 120.400 -0.017 0.000 2.977 51 D HA 0.414 5.054 4.640 0.000 0.000 0.220 51 D C -0.545 175.747 176.300 -0.013 0.000 1.267 51 D CA 0.188 54.182 54.000 -0.010 0.000 0.884 51 D CB 0.892 41.687 40.800 -0.009 0.000 1.667 51 D HN 0.241 nan 8.370 nan 0.000 0.536 52 D N -0.133 120.263 120.400 -0.008 0.000 2.369 52 D HA 0.046 4.686 4.640 0.000 0.000 0.211 52 D C 0.516 176.809 176.300 -0.011 0.000 1.077 52 D CA -0.138 53.857 54.000 -0.009 0.000 0.842 52 D CB 0.219 41.016 40.800 -0.004 0.000 0.947 52 D HN 0.380 nan 8.370 nan 0.000 0.509 53 R N -0.181 120.311 120.500 -0.013 0.000 2.726 53 R HA 0.430 4.770 4.340 0.000 0.000 0.272 53 R C -0.462 175.822 176.300 -0.027 0.000 1.097 53 R CA -0.712 55.378 56.100 -0.016 0.000 1.198 53 R CB 0.784 31.076 30.300 -0.014 0.000 1.114 53 R HN 0.102 nan 8.270 nan 0.000 0.550 54 L N 2.103 123.305 121.223 -0.035 0.000 2.333 54 L HA 0.291 4.631 4.340 0.000 0.000 0.280 54 L C -1.194 175.628 176.870 -0.080 0.000 1.004 54 L CA -0.742 54.066 54.840 -0.052 0.000 0.820 54 L CB 1.468 43.503 42.059 -0.039 0.000 1.247 54 L HN 0.370 nan 8.230 nan 0.000 0.416 55 L N 6.589 127.745 121.223 -0.112 0.000 2.410 55 L HA 0.449 4.789 4.340 0.000 0.000 0.273 55 L C -0.922 175.823 176.870 -0.208 0.000 1.144 55 L CA 0.418 55.160 54.840 -0.163 0.000 0.863 55 L CB 0.863 42.795 42.059 -0.212 0.000 1.140 55 L HN 0.426 nan 8.230 nan 0.000 0.463 56 V N 6.261 126.054 119.914 -0.202 0.000 2.407 56 V HA 0.370 4.490 4.120 0.000 0.000 0.291 56 V C -0.313 175.631 176.094 -0.250 0.000 1.018 56 V CA -0.726 61.440 62.300 -0.224 0.000 0.842 56 V CB 1.573 33.300 31.823 -0.159 0.000 0.996 56 V HN 0.498 nan 8.190 nan 0.000 0.426 57 V N 6.968 126.685 119.914 -0.328 0.000 2.294 57 V HA 0.520 4.640 4.120 0.000 0.000 0.272 57 V C -0.214 175.749 176.094 -0.219 0.000 1.027 57 V CA -0.210 61.904 62.300 -0.310 0.000 0.823 57 V CB 1.189 32.696 31.823 -0.527 0.000 1.030 57 V HN 0.772 nan 8.190 nan 0.000 0.457 58 I N 3.760 124.247 120.570 -0.138 0.000 2.582 58 I HA 0.949 5.119 4.170 0.000 0.000 0.292 58 I C 0.146 176.221 176.117 -0.069 0.000 1.066 58 I CA 0.108 61.348 61.300 -0.101 0.000 1.053 58 I CB 2.075 40.041 38.000 -0.057 0.000 1.241 58 I HN 0.722 nan 8.210 nan 0.000 0.421 59 G N 5.517 114.218 108.800 -0.165 0.000 2.327 59 G HA2 0.235 4.195 3.960 0.000 0.000 0.291 59 G HA3 0.235 4.195 3.960 0.000 0.000 0.291 59 G C -3.395 171.217 174.900 -0.480 0.000 1.290 59 G CA -0.809 44.024 45.100 -0.445 0.000 0.857 59 G HN 0.356 nan 8.290 nan 0.000 0.520 60 P HA 0.225 nan 4.420 nan 0.000 0.270 60 P C 1.181 178.279 177.300 -0.337 0.000 1.223 60 P CA -0.113 62.684 63.100 -0.504 0.000 0.785 60 P CB 1.076 32.386 31.700 -0.649 0.000 0.923 61 C N 1.504 120.691 119.300 -0.188 0.000 2.432 61 C HA -0.023 4.437 4.460 0.000 0.000 0.277 61 C C 0.914 175.828 174.990 -0.125 0.000 1.249 61 C CA 1.690 60.611 59.018 -0.162 0.000 1.725 61 C CB -1.396 26.329 27.740 -0.025 0.000 2.028 61 C HN 0.721 nan 8.230 nan 0.000 0.477 62 S N -0.172 115.536 115.700 0.012 0.000 2.549 62 S HA 0.676 5.146 4.470 0.000 0.000 0.280 62 S C -1.031 173.676 174.600 0.178 0.000 1.109 62 S CA -0.719 57.566 58.200 0.143 0.000 0.905 62 S CB 1.092 64.502 63.200 0.350 0.000 1.081 62 S HN 0.333 nan 8.310 nan 0.000 0.477 63 I N 4.125 124.789 120.570 0.157 0.000 2.315 63 I HA 0.309 4.479 4.170 0.000 0.000 0.291 63 I C 0.774 177.140 176.117 0.416 0.000 1.006 63 I CA -0.324 61.067 61.300 0.152 0.000 1.265 63 I CB 0.785 38.774 38.000 -0.018 0.000 1.387 63 I HN 1.016 nan 8.210 nan 0.000 0.475 64 H N 3.771 122.965 119.070 0.208 0.000 3.367 64 H HA 0.299 4.855 4.556 0.000 0.000 0.257 64 H C -0.946 174.426 175.328 0.073 0.000 1.201 64 H CA -0.276 55.879 56.048 0.178 0.000 1.102 64 H CB 0.925 30.618 29.762 -0.116 0.000 1.656 64 H HN 0.525 nan 8.280 nan 0.000 0.662 65 D N 1.498 121.713 120.400 -0.309 0.000 2.354 65 D HA 0.200 4.840 4.640 0.000 0.000 0.230 65 D C -2.357 173.881 176.300 -0.104 0.000 1.361 65 D CA -1.444 52.394 54.000 -0.271 0.000 0.992 65 D CB 2.309 42.812 40.800 -0.496 0.000 1.409 65 D HN -0.068 nan 8.370 nan 0.000 0.573 66 P HA -0.114 nan 4.420 nan 0.000 0.219 66 P C 1.549 178.858 177.300 0.016 0.000 1.146 66 P CA 0.523 63.632 63.100 0.015 0.000 0.808 66 P CB 0.638 32.353 31.700 0.025 0.000 0.779 67 V N 0.373 120.301 119.914 0.022 0.000 2.239 67 V HA -0.198 3.922 4.120 0.000 0.000 0.242 67 V C 2.485 178.636 176.094 0.096 0.000 1.038 67 V CA 2.277 64.622 62.300 0.075 0.000 1.002 67 V CB -1.734 30.165 31.823 0.127 0.000 0.641 67 V HN 0.079 nan 8.190 nan 0.000 0.449 68 A N -0.113 122.724 122.820 0.029 0.000 2.024 68 A HA -0.116 4.204 4.320 0.000 0.000 0.220 68 A C 2.323 179.905 177.584 -0.002 0.000 1.164 68 A CA 2.092 54.053 52.037 -0.128 0.000 0.643 68 A CB -0.695 17.958 19.000 -0.579 0.000 0.806 68 A HN 0.602 nan 8.150 nan 0.000 0.451 69 A N -0.612 122.199 122.820 -0.015 0.000 1.929 69 A HA 0.131 4.451 4.320 0.000 0.000 0.216 69 A C 2.343 179.946 177.584 0.032 0.000 1.176 69 A CA 2.318 54.345 52.037 -0.017 0.000 0.628 69 A CB -0.685 18.294 19.000 -0.034 0.000 0.816 69 A HN 0.656 nan 8.150 nan 0.000 0.444 70 K N 0.114 120.536 120.400 0.037 0.000 2.103 70 K HA -0.024 4.296 4.320 0.000 0.000 0.204 70 K C 1.849 178.467 176.600 0.030 0.000 1.052 70 K CA 1.539 57.848 56.287 0.036 0.000 0.945 70 K CB -0.677 31.842 32.500 0.030 0.000 0.722 70 K HN 0.714 nan 8.250 nan 0.000 0.443 71 E N -1.216 119.009 120.200 0.041 0.000 2.051 71 E HA -0.183 4.167 4.350 0.000 0.000 0.192 71 E C 1.949 178.500 176.600 -0.082 0.000 0.991 71 E CA 1.328 57.724 56.400 -0.007 0.000 0.799 71 E CB -0.252 29.482 29.700 0.057 0.000 0.748 71 E HN 0.687 nan 8.360 nan 0.000 0.449 72 Y N 0.498 120.710 120.300 -0.146 0.000 2.145 72 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 72 Y C 2.159 177.960 175.900 -0.164 0.000 1.145 72 Y CA 1.776 59.755 58.100 -0.200 0.000 1.148 72 Y CB -0.300 38.098 38.460 -0.103 0.000 0.981 72 Y HN 0.143 nan 8.280 nan 0.000 0.507 73 A N -0.818 122.135 122.820 0.221 0.000 1.978 73 A HA -0.220 4.100 4.320 0.000 0.000 0.220 73 A C 2.181 179.783 177.584 0.029 0.000 1.170 73 A CA 2.266 54.394 52.037 0.151 0.000 0.636 73 A CB -1.288 17.765 19.000 0.087 0.000 0.810 73 A HN 0.537 nan 8.150 nan 0.000 0.448 74 T N -0.636 113.891 114.554 -0.044 0.000 2.701 74 T HA -0.101 4.249 4.350 0.000 0.000 0.263 74 T C 2.123 176.724 174.700 -0.164 0.000 1.040 74 T CA 1.536 63.584 62.100 -0.087 0.000 1.147 74 T CB -0.182 68.631 68.868 -0.091 0.000 0.865 74 T HN 0.564 nan 8.240 nan 0.000 0.426 75 R N 0.325 120.603 120.500 -0.370 0.000 2.075 75 R HA 0.053 4.393 4.340 0.000 0.000 0.232 75 R C 2.364 178.523 176.300 -0.236 0.000 1.126 75 R CA 0.903 56.667 56.100 -0.560 0.000 0.963 75 R CB -0.592 28.825 30.300 -1.472 0.000 0.858 75 R HN 0.209 nan 8.270 nan 0.000 0.435 76 L N 1.266 122.392 121.223 -0.163 0.000 2.131 76 L HA -0.107 4.233 4.340 0.000 0.000 0.210 76 L C 2.023 178.980 176.870 0.144 0.000 1.092 76 L CA 1.301 56.290 54.840 0.247 0.000 0.759 76 L CB -0.439 41.793 42.059 0.288 0.000 0.903 76 L HN 0.124 nan 8.230 nan 0.000 0.435 77 L N -0.255 121.009 121.223 0.069 0.000 2.083 77 L HA -0.091 4.249 4.340 0.000 0.000 0.209 77 L C 2.453 179.354 176.870 0.051 0.000 1.083 77 L CA 2.000 56.873 54.840 0.056 0.000 0.752 77 L CB -1.081 40.997 42.059 0.032 0.000 0.899 77 L HN 0.264 nan 8.230 nan 0.000 0.433 78 A N -0.457 122.390 122.820 0.046 0.000 1.845 78 A HA -0.188 4.132 4.320 0.000 0.000 0.215 78 A C 2.107 179.730 177.584 0.064 0.000 1.195 78 A CA 1.997 54.063 52.037 0.048 0.000 0.616 78 A CB -1.065 17.962 19.000 0.044 0.000 0.832 78 A HN 0.400 nan 8.150 nan 0.000 0.443 79 L N -0.005 121.280 121.223 0.103 0.000 2.129 79 L HA -0.178 4.162 4.340 0.000 0.000 0.212 79 L C 2.554 179.453 176.870 0.048 0.000 1.087 79 L CA 2.173 57.060 54.840 0.079 0.000 0.757 79 L CB -1.003 41.113 42.059 0.094 0.000 0.896 79 L HN 0.568 nan 8.230 nan 0.000 0.434 80 R N -0.566 119.968 120.500 0.056 0.000 2.073 80 R HA -0.150 4.190 4.340 0.000 0.000 0.234 80 R C 2.100 178.417 176.300 0.028 0.000 1.134 80 R CA 1.255 57.378 56.100 0.038 0.000 0.952 80 R CB -0.070 30.257 30.300 0.045 0.000 0.850 80 R HN 0.261 nan 8.270 nan 0.000 0.433 81 E N 0.495 120.713 120.200 0.031 0.000 2.152 81 E HA -0.191 4.159 4.350 0.000 0.000 0.192 81 E C 1.663 178.275 176.600 0.020 0.000 0.983 81 E CA 1.014 57.428 56.400 0.024 0.000 0.818 81 E CB 0.098 29.812 29.700 0.023 0.000 0.758 81 E HN 0.518 nan 8.360 nan 0.000 0.467 82 E N 0.284 120.497 120.200 0.022 0.000 2.033 82 E HA -0.081 4.269 4.350 0.000 0.000 0.189 82 E C 1.263 177.869 176.600 0.011 0.000 0.979 82 E CA 0.469 56.879 56.400 0.018 0.000 0.802 82 E CB 0.114 29.828 29.700 0.023 0.000 0.763 82 E HN 0.141 nan 8.360 nan 0.000 0.449 83 L N 1.904 123.132 121.223 0.009 0.000 2.805 83 L HA 0.165 4.505 4.340 0.000 0.000 0.237 83 L C 1.572 178.441 176.870 -0.000 0.000 1.252 83 L CA -0.137 54.703 54.840 0.000 0.000 1.064 83 L CB -0.003 42.051 42.059 -0.008 0.000 1.361 83 L HN 0.099 nan 8.230 nan 0.000 0.474 84 K N -1.948 118.455 120.400 0.005 0.000 2.365 84 K HA -0.083 4.237 4.320 0.000 0.000 0.199 84 K C 0.726 177.327 176.600 0.003 0.000 1.045 84 K CA 0.905 57.195 56.287 0.005 0.000 0.962 84 K CB 0.075 32.581 32.500 0.010 0.000 0.759 84 K HN 0.082 nan 8.250 nan 0.000 0.469 85 D N 1.105 121.506 120.400 0.002 0.000 2.347 85 D HA -0.050 4.590 4.640 0.000 0.000 0.213 85 D C 1.278 177.576 176.300 -0.002 0.000 0.985 85 D CA 0.657 54.658 54.000 0.002 0.000 0.879 85 D CB 0.379 41.181 40.800 0.003 0.000 0.919 85 D HN 0.412 nan 8.370 nan 0.000 0.526 86 E N -0.388 119.809 120.200 -0.005 0.000 2.306 86 E HA 0.139 4.489 4.350 0.000 0.000 0.201 86 E C 0.720 177.311 176.600 -0.015 0.000 0.874 86 E CA 0.225 56.619 56.400 -0.009 0.000 0.972 86 E CB 0.907 30.602 29.700 -0.009 0.000 0.957 86 E HN 0.172 nan 8.360 nan 0.000 0.492 87 L N 1.500 122.713 121.223 -0.017 0.000 2.362 87 L HA 0.482 4.822 4.340 0.000 0.000 0.271 87 L C -0.313 176.542 176.870 -0.025 0.000 1.002 87 L CA -1.029 53.794 54.840 -0.027 0.000 0.818 87 L CB 2.111 44.150 42.059 -0.034 0.000 1.298 87 L HN -0.164 nan 8.230 nan 0.000 0.420 88 E N 3.168 123.345 120.200 -0.038 0.000 2.079 88 E HA 0.378 4.728 4.350 0.000 0.000 0.252 88 E C -0.810 175.760 176.600 -0.050 0.000 0.992 88 E CA -0.185 56.195 56.400 -0.032 0.000 0.829 88 E CB 0.249 29.929 29.700 -0.033 0.000 1.158 88 E HN 0.399 nan 8.360 nan 0.000 0.435 89 I N 3.973 124.526 120.570 -0.029 0.000 2.471 89 I HA 0.186 4.356 4.170 0.000 0.000 0.286 89 I C -0.466 175.644 176.117 -0.012 0.000 1.079 89 I CA -0.610 60.674 61.300 -0.028 0.000 1.398 89 I CB 0.908 38.910 38.000 0.003 0.000 1.403 89 I HN 0.178 nan 8.210 nan 0.000 0.530 90 V N 7.403 127.294 119.914 -0.037 0.000 2.531 90 V HA 0.325 4.445 4.120 0.000 0.000 0.301 90 V C 0.007 176.099 176.094 -0.003 0.000 1.034 90 V CA -0.691 61.602 62.300 -0.013 0.000 0.865 90 V CB 1.901 33.698 31.823 -0.043 0.000 0.995 90 V HN 0.713 nan 8.190 nan 0.000 0.424 91 M N 4.569 124.190 119.600 0.035 0.000 2.217 91 M HA 0.411 4.891 4.480 0.000 0.000 0.354 91 M C 0.266 176.561 176.300 -0.009 0.000 1.225 91 M CA -0.262 55.049 55.300 0.019 0.000 1.137 91 M CB 0.452 33.074 32.600 0.037 0.000 1.576 91 M HN 0.575 nan 8.290 nan 0.000 0.461 92 R N 3.971 124.427 120.500 -0.074 0.000 2.309 92 R HA 0.226 4.566 4.340 0.000 0.000 0.331 92 R C -0.984 175.278 176.300 -0.063 0.000 1.116 92 R CA -0.199 55.890 56.100 -0.018 0.000 0.970 92 R CB -0.227 29.923 30.300 -0.250 0.000 1.024 92 R HN 0.503 nan 8.270 nan 0.000 0.472 93 V N 5.335 125.246 119.914 -0.005 0.000 2.204 93 V HA 0.123 4.243 4.120 0.000 0.000 0.264 93 V C -0.733 175.080 176.094 -0.469 0.000 1.106 93 V CA -0.716 61.403 62.300 -0.302 0.000 0.947 93 V CB -0.389 31.243 31.823 -0.318 0.000 1.164 93 V HN 0.529 nan 8.190 nan 0.000 0.461 94 Y N 2.382 122.354 120.300 -0.547 0.000 2.452 94 Y HA 0.410 4.960 4.550 0.000 0.000 0.348 94 Y C 0.800 176.435 175.900 -0.442 0.000 0.985 94 Y CA -1.148 56.703 58.100 -0.416 0.000 1.214 94 Y CB 0.604 38.946 38.460 -0.196 0.000 1.136 94 Y HN 0.481 nan 8.280 nan 0.000 0.523 95 F N 0.564 120.473 119.950 -0.068 0.000 2.746 95 F HA 0.142 4.669 4.527 0.000 0.000 0.297 95 F C 0.393 176.078 175.800 -0.191 0.000 1.113 95 F CA -0.073 57.861 58.000 -0.111 0.000 1.367 95 F CB 0.572 39.485 39.000 -0.145 0.000 1.111 95 F HN 0.350 nan 8.300 nan 0.000 0.590 96 E N 0.688 120.857 120.200 -0.051 0.000 2.292 96 E HA 0.438 4.788 4.350 0.000 0.000 0.272 96 E C -1.154 175.391 176.600 -0.093 0.000 0.881 96 E CA -1.139 55.185 56.400 -0.128 0.000 0.754 96 E CB 2.273 31.900 29.700 -0.121 0.000 1.201 96 E HN -0.171 nan 8.360 nan 0.000 0.425 97 K N 2.572 122.894 120.400 -0.131 0.000 2.426 97 K HA 0.423 4.743 4.320 0.000 0.000 0.254 97 K C -2.631 173.944 176.600 -0.042 0.000 0.936 97 K CA -2.267 53.991 56.287 -0.049 0.000 0.801 97 K CB 2.328 34.806 32.500 -0.037 0.000 1.139 97 K HN 0.455 nan 8.250 nan 0.000 0.424 98 P HA 0.288 nan 4.420 nan 0.000 0.287 98 P C -0.608 176.697 177.300 0.008 0.000 1.281 98 P CA -0.597 62.495 63.100 -0.013 0.000 0.781 98 P CB 0.947 32.633 31.700 -0.023 0.000 0.903 99 R N 2.205 122.713 120.500 0.012 0.000 2.486 99 R HA 0.316 4.656 4.340 0.000 0.000 0.286 99 R C 1.368 177.684 176.300 0.027 0.000 0.999 99 R CA -0.567 55.553 56.100 0.032 0.000 0.993 99 R CB -0.446 29.881 30.300 0.044 0.000 1.084 99 R HN 0.387 nan 8.270 nan 0.000 0.487 100 T N 0.529 115.104 114.554 0.035 0.000 2.759 100 T HA -0.164 4.186 4.350 0.000 0.000 0.269 100 T C 1.388 176.103 174.700 0.025 0.000 1.042 100 T CA 2.367 64.484 62.100 0.029 0.000 1.140 100 T CB 0.091 68.981 68.868 0.035 0.000 0.864 100 T HN 0.836 nan 8.240 nan 0.000 0.455 101 T N -1.345 113.228 114.554 0.031 0.000 3.451 101 T HA 0.441 4.791 4.350 0.000 0.000 0.201 101 T C 0.311 175.031 174.700 0.033 0.000 0.965 101 T CA 0.240 62.358 62.100 0.029 0.000 1.088 101 T CB -0.005 68.881 68.868 0.030 0.000 1.251 101 T HN 0.256 nan 8.240 nan 0.000 0.325 102 V N -1.084 118.857 119.914 0.045 0.000 3.160 102 V HA 0.980 5.100 4.120 0.000 0.000 0.310 102 V C 0.024 176.165 176.094 0.079 0.000 1.181 102 V CA -0.148 62.187 62.300 0.058 0.000 1.047 102 V CB 1.037 32.897 31.823 0.061 0.000 1.068 102 V HN 1.576 nan 8.190 nan 0.000 0.441 103 G N -0.479 108.385 108.800 0.106 0.000 2.359 103 G HA2 0.254 4.214 3.960 0.000 0.000 0.293 103 G HA3 0.254 4.214 3.960 0.000 0.000 0.293 103 G C -2.026 172.996 174.900 0.204 0.000 1.300 103 G CA -0.353 44.835 45.100 0.146 0.000 0.888 103 G HN 1.826 nan 8.290 nan 0.000 0.541 104 W N 1.948 123.272 121.300 0.039 0.000 2.469 104 W HA 0.539 5.199 4.660 -0.000 0.000 0.321 104 W C 1.193 177.747 176.519 0.058 0.000 1.415 104 W CA -0.057 57.314 57.345 0.043 0.000 1.308 104 W CB 0.620 30.082 29.460 0.003 0.000 1.368 104 W HN 0.475 nan 8.180 nan 0.000 0.546 105 K N 5.144 125.337 120.400 -0.345 0.000 2.487 105 K HA 0.313 4.633 4.320 0.000 0.000 0.192 105 K C 0.745 176.901 176.600 -0.741 0.000 1.027 105 K CA 0.623 56.675 56.287 -0.392 0.000 1.054 105 K CB -0.172 32.211 32.500 -0.196 0.000 0.824 105 K HN 0.714 nan 8.250 nan 0.000 0.510 106 G N 0.372 108.114 108.800 -1.763 0.000 2.381 106 G HA2 -0.185 3.775 3.960 0.000 0.000 0.672 106 G HA3 -0.185 3.775 3.960 0.000 0.000 0.672 106 G C -0.043 174.202 174.900 -1.091 0.000 1.324 106 G CA -0.654 43.487 45.100 -1.597 0.000 0.975 106 G HN 0.078 nan 8.290 nan 0.000 0.593 107 L N 0.194 121.271 121.223 -0.244 0.000 2.012 107 L HA 0.035 4.375 4.340 0.000 0.000 0.210 107 L C 2.867 179.743 176.870 0.010 0.000 1.073 107 L CA 2.071 57.037 54.840 0.210 0.000 0.748 107 L CB -0.425 41.857 42.059 0.372 0.000 0.891 107 L HN 0.665 nan 8.230 nan 0.000 0.431 108 I N -0.059 120.459 120.570 -0.087 0.000 2.179 108 I HA -0.341 3.829 4.170 0.000 0.000 0.242 108 I C 2.361 178.404 176.117 -0.123 0.000 1.088 108 I CA 1.695 62.901 61.300 -0.156 0.000 1.357 108 I CB -0.595 37.285 38.000 -0.200 0.000 1.051 108 I HN 0.440 nan 8.210 nan 0.000 0.409 109 N N 0.120 118.743 118.700 -0.129 0.000 2.381 109 N HA -0.168 4.572 4.740 0.000 0.000 0.182 109 N C 0.001 175.589 175.510 0.131 0.000 1.025 109 N CA 1.270 54.306 53.050 -0.024 0.000 0.888 109 N CB 0.280 38.728 38.487 -0.065 0.000 0.965 109 N HN 0.267 nan 8.380 nan 0.000 0.438 110 D N -1.226 119.199 120.400 0.042 0.000 3.361 110 D HA 0.131 4.771 4.640 0.000 0.000 0.246 110 D C -2.020 174.402 176.300 0.203 0.000 1.395 110 D CA -0.865 53.175 54.000 0.067 0.000 0.839 110 D CB 0.779 41.593 40.800 0.024 0.000 1.469 110 D HN 0.025 nan 8.370 nan 0.000 0.636 111 P HA -0.181 nan 4.420 nan 0.000 0.217 111 P C 0.708 178.035 177.300 0.044 0.000 1.148 111 P CA 1.304 64.417 63.100 0.022 0.000 0.828 111 P CB -0.008 31.573 31.700 -0.199 0.000 0.783 112 H N -1.129 117.999 119.070 0.097 0.000 2.533 112 H HA 0.300 4.856 4.556 0.000 0.000 0.271 112 H C 1.046 176.365 175.328 -0.015 0.000 1.000 112 H CA -0.293 55.772 56.048 0.028 0.000 1.149 112 H CB -0.635 29.129 29.762 0.002 0.000 1.375 112 H HN -0.090 nan 8.280 nan 0.000 0.582 113 M N 1.404 121.049 119.600 0.077 0.000 2.642 113 M HA -0.232 4.248 4.480 0.000 0.000 0.184 113 M C -0.319 175.934 176.300 -0.078 0.000 0.572 113 M CA 1.001 56.257 55.300 -0.073 0.000 0.537 113 M CB -0.784 31.625 32.600 -0.318 0.000 1.960 113 M HN 0.507 nan 8.290 nan 0.000 0.659 114 D N -1.433 118.933 120.400 -0.057 0.000 2.538 114 D HA 0.157 4.797 4.640 0.000 0.000 0.231 114 D C 0.062 176.264 176.300 -0.163 0.000 1.229 114 D CA -0.289 53.664 54.000 -0.077 0.000 0.828 114 D CB -0.040 40.745 40.800 -0.025 0.000 1.035 114 D HN 0.388 nan 8.370 nan 0.000 0.495 115 N N 0.576 119.072 118.700 -0.340 0.000 2.735 115 N HA -0.189 4.551 4.740 0.000 0.000 0.248 115 N C 0.744 175.867 175.510 -0.646 0.000 1.083 115 N CA 1.118 53.726 53.050 -0.737 0.000 0.703 115 N CB -1.651 36.663 38.487 -0.289 0.000 1.005 115 N HN 0.525 nan 8.380 nan 0.000 0.550 116 S N -1.541 113.896 115.700 -0.438 0.000 2.503 116 S HA 0.162 4.632 4.470 0.000 0.000 0.215 116 S C 0.650 175.248 174.600 -0.004 0.000 1.003 116 S CA -0.119 58.013 58.200 -0.113 0.000 0.910 116 S CB -0.262 62.953 63.200 0.026 0.000 0.790 116 S HN 0.316 nan 8.310 nan 0.000 0.514 117 F N 1.955 121.928 119.950 0.039 0.000 2.943 117 F HA -0.148 4.379 4.527 -0.000 0.000 0.258 117 F C 0.225 176.009 175.800 -0.027 0.000 0.995 117 F CA 0.104 58.102 58.000 -0.003 0.000 0.896 117 F CB -1.844 37.156 39.000 -0.001 0.000 0.821 117 F HN 0.262 nan 8.300 nan 0.000 0.828 118 Q N 1.222 121.045 119.800 0.039 0.000 3.184 118 Q HA 0.248 4.588 4.340 0.000 0.000 0.288 118 Q C 1.584 177.560 176.000 -0.041 0.000 1.412 118 Q CA 0.092 55.904 55.803 0.016 0.000 0.991 118 Q CB -0.125 28.630 28.738 0.027 0.000 1.688 118 Q HN 0.704 nan 8.270 nan 0.000 0.554 119 I N -0.323 120.245 120.570 -0.004 0.000 2.335 119 I HA -0.325 3.845 4.170 0.000 0.000 0.251 119 I C 1.711 177.769 176.117 -0.099 0.000 1.129 119 I CA 0.747 62.009 61.300 -0.062 0.000 1.402 119 I CB -0.144 37.819 38.000 -0.061 0.000 1.069 119 I HN 0.366 nan 8.210 nan 0.000 0.424 120 N N 0.867 119.536 118.700 -0.053 0.000 2.166 120 N HA -0.173 4.567 4.740 0.000 0.000 0.186 120 N C 1.415 176.906 175.510 -0.030 0.000 1.019 120 N CA 1.391 54.415 53.050 -0.043 0.000 0.856 120 N CB -0.259 38.230 38.487 0.004 0.000 0.993 120 N HN 0.401 nan 8.380 nan 0.000 0.426 121 D N 0.274 120.666 120.400 -0.013 0.000 2.149 121 D HA -0.036 4.604 4.640 0.000 0.000 0.201 121 D C 1.937 178.201 176.300 -0.060 0.000 0.972 121 D CA 0.730 54.736 54.000 0.010 0.000 0.835 121 D CB -0.412 40.435 40.800 0.079 0.000 0.966 121 D HN 0.267 nan 8.370 nan 0.000 0.476 122 G N 1.270 109.997 108.800 -0.121 0.000 2.476 122 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 122 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 122 G C 1.814 176.578 174.900 -0.227 0.000 1.164 122 G CA 0.431 45.433 45.100 -0.162 0.000 0.768 122 G HN 0.251 nan 8.290 nan 0.000 0.560 123 L N -0.437 120.645 121.223 -0.236 0.000 2.093 123 L HA -0.022 4.318 4.340 0.000 0.000 0.208 123 L C 3.213 179.956 176.870 -0.212 0.000 1.085 123 L CA 0.963 55.627 54.840 -0.294 0.000 0.755 123 L CB -0.330 41.516 42.059 -0.356 0.000 0.904 123 L HN 0.163 nan 8.230 nan 0.000 0.435 124 R N 0.131 120.578 120.500 -0.089 0.000 2.070 124 R HA -0.124 4.216 4.340 0.000 0.000 0.233 124 R C 2.293 178.427 176.300 -0.278 0.000 1.137 124 R CA 1.409 57.507 56.100 -0.003 0.000 0.945 124 R CB -0.428 29.982 30.300 0.183 0.000 0.845 124 R HN 0.270 nan 8.270 nan 0.000 0.430 125 I N 0.764 121.222 120.570 -0.187 0.000 2.127 125 I HA -0.313 3.857 4.170 0.000 0.000 0.241 125 I C 2.693 178.627 176.117 -0.305 0.000 1.075 125 I CA 1.452 62.637 61.300 -0.192 0.000 1.334 125 I CB -0.552 37.398 38.000 -0.084 0.000 1.040 125 I HN 0.231 nan 8.210 nan 0.000 0.405 126 A N 0.703 123.259 122.820 -0.439 0.000 1.873 126 A HA -0.286 4.034 4.320 0.000 0.000 0.218 126 A C 2.452 179.628 177.584 -0.680 0.000 1.193 126 A CA 2.174 53.691 52.037 -0.867 0.000 0.629 126 A CB -0.752 17.428 19.000 -1.368 0.000 0.826 126 A HN 0.389 nan 8.150 nan 0.000 0.447 127 R N -1.009 119.186 120.500 -0.508 0.000 2.115 127 R HA -0.131 4.209 4.340 0.000 0.000 0.230 127 R C 2.197 178.262 176.300 -0.391 0.000 1.111 127 R CA 1.543 57.436 56.100 -0.344 0.000 0.976 127 R CB -0.111 30.070 30.300 -0.199 0.000 0.870 127 R HN 0.308 nan 8.270 nan 0.000 0.445 128 K N 1.192 121.194 120.400 -0.663 0.000 2.001 128 K HA -0.143 4.177 4.320 0.000 0.000 0.208 128 K C 1.932 178.381 176.600 -0.251 0.000 1.048 128 K CA 1.388 57.284 56.287 -0.651 0.000 0.932 128 K CB -0.797 31.228 32.500 -0.792 0.000 0.715 128 K HN 0.217 nan 8.250 nan 0.000 0.437 129 L N 0.886 122.008 121.223 -0.170 0.000 2.012 129 L HA -0.129 4.211 4.340 0.000 0.000 0.210 129 L C 2.290 179.190 176.870 0.050 0.000 1.073 129 L CA 1.575 56.406 54.840 -0.016 0.000 0.748 129 L CB -0.835 41.270 42.059 0.076 0.000 0.891 129 L HN 0.276 nan 8.230 nan 0.000 0.431 130 L N -1.037 120.242 121.223 0.093 0.000 2.046 130 L HA -0.169 4.171 4.340 0.000 0.000 0.208 130 L C 2.302 179.207 176.870 0.059 0.000 1.077 130 L CA 1.881 56.807 54.840 0.144 0.000 0.747 130 L CB -0.792 41.387 42.059 0.201 0.000 0.896 130 L HN 0.444 nan 8.230 nan 0.000 0.432 131 L N -0.642 120.583 121.223 0.003 0.000 2.017 131 L HA -0.186 4.154 4.340 0.000 0.000 0.208 131 L C 2.084 178.968 176.870 0.023 0.000 1.073 131 L CA 1.932 56.780 54.840 0.013 0.000 0.745 131 L CB -1.017 41.042 42.059 -0.001 0.000 0.894 131 L HN 0.305 nan 8.230 nan 0.000 0.432 132 D N -0.044 120.362 120.400 0.010 0.000 2.104 132 D HA -0.212 4.428 4.640 0.000 0.000 0.194 132 D C 2.334 178.653 176.300 0.030 0.000 0.994 132 D CA 2.120 56.132 54.000 0.020 0.000 0.830 132 D CB -0.206 40.601 40.800 0.011 0.000 0.959 132 D HN 0.465 nan 8.370 nan 0.000 0.452 133 I N 1.265 121.857 120.570 0.037 0.000 2.163 133 I HA -0.264 3.906 4.170 0.000 0.000 0.243 133 I C 2.229 178.373 176.117 0.046 0.000 1.085 133 I CA 0.889 62.215 61.300 0.043 0.000 1.347 133 I CB -0.354 37.675 38.000 0.049 0.000 1.044 133 I HN -0.006 nan 8.210 nan 0.000 0.408 134 N N 0.662 119.392 118.700 0.049 0.000 2.166 134 N HA -0.226 4.514 4.740 0.000 0.000 0.186 134 N C 1.526 177.062 175.510 0.044 0.000 1.019 134 N CA 1.790 54.871 53.050 0.051 0.000 0.856 134 N CB -0.285 38.236 38.487 0.056 0.000 0.993 134 N HN 0.402 nan 8.380 nan 0.000 0.426 135 D N 0.420 120.844 120.400 0.040 0.000 2.117 135 D HA -0.097 4.543 4.640 0.000 0.000 0.197 135 D C 1.917 178.237 176.300 0.032 0.000 0.987 135 D CA 1.373 55.394 54.000 0.036 0.000 0.829 135 D CB -0.092 40.729 40.800 0.035 0.000 0.961 135 D HN 0.193 nan 8.370 nan 0.000 0.460 136 S N -1.605 114.114 115.700 0.031 0.000 2.547 136 S HA 0.125 4.595 4.470 0.000 0.000 0.235 136 S C 1.800 176.418 174.600 0.030 0.000 0.980 136 S CA 1.038 59.255 58.200 0.028 0.000 0.941 136 S CB 0.001 63.216 63.200 0.026 0.000 0.763 136 S HN 0.530 nan 8.310 nan 0.000 0.532 137 G N -0.161 108.659 108.800 0.035 0.000 2.201 137 G HA2 -0.177 3.783 3.960 0.000 0.000 0.212 137 G HA3 -0.177 3.783 3.960 0.000 0.000 0.212 137 G C -0.268 174.657 174.900 0.041 0.000 0.994 137 G CA -0.052 45.069 45.100 0.036 0.000 0.644 137 G HN 0.662 nan 8.290 nan 0.000 0.508 138 L N 2.819 124.070 121.223 0.046 0.000 2.260 138 L HA 0.706 5.046 4.340 0.000 0.000 0.289 138 L C -2.020 174.884 176.870 0.057 0.000 1.057 138 L CA -2.439 52.433 54.840 0.053 0.000 0.811 138 L CB 0.765 42.861 42.059 0.061 0.000 1.184 138 L HN -0.099 nan 8.230 nan 0.000 0.429 139 P HA 0.318 nan 4.420 nan 0.000 0.270 139 P C -1.364 175.980 177.300 0.074 0.000 1.223 139 P CA -0.207 62.935 63.100 0.069 0.000 0.785 139 P CB 0.800 32.542 31.700 0.069 0.000 0.923 140 A N 1.069 123.945 122.820 0.093 0.000 2.380 140 A HA 0.841 5.161 4.320 0.000 0.000 0.315 140 A C -1.065 176.606 177.584 0.146 0.000 1.101 140 A CA -0.524 51.567 52.037 0.090 0.000 0.771 140 A CB 1.471 20.513 19.000 0.071 0.000 1.287 140 A HN 0.516 nan 8.150 nan 0.000 0.436 141 A N -0.024 122.888 122.820 0.154 0.000 2.498 141 A HA 0.985 5.305 4.320 0.000 0.000 0.298 141 A C -0.112 177.539 177.584 0.112 0.000 1.075 141 A CA -0.112 52.095 52.037 0.283 0.000 0.714 141 A CB 1.762 21.028 19.000 0.442 0.000 1.299 141 A HN 2.384 nan 8.150 nan 0.000 0.407 142 G N -0.417 108.327 108.800 -0.093 0.000 2.623 142 G HA2 0.519 4.479 3.960 0.000 0.000 0.290 142 G HA3 0.519 4.479 3.960 0.000 0.000 0.290 142 G C -1.614 172.786 174.900 -0.833 0.000 1.437 142 G CA -0.471 44.141 45.100 -0.813 0.000 0.798 142 G HN 0.809 nan 8.290 nan 0.000 0.488 143 E N 0.047 119.561 120.200 -1.142 0.000 2.200 143 E HA 0.440 4.790 4.350 0.000 0.000 0.283 143 E C -0.971 175.407 176.600 -0.370 0.000 1.015 143 E CA -0.629 55.466 56.400 -0.510 0.000 0.819 143 E CB 0.671 30.184 29.700 -0.313 0.000 1.081 143 E HN 0.173 nan 8.360 nan 0.000 0.397 144 F N 5.566 125.370 119.950 -0.245 0.000 2.423 144 F HA 0.107 4.634 4.527 0.000 0.000 0.356 144 F C 0.740 176.520 175.800 -0.033 0.000 1.170 144 F CA -0.306 57.609 58.000 -0.141 0.000 1.163 144 F CB 0.669 39.576 39.000 -0.154 0.000 1.318 144 F HN 0.547 nan 8.300 nan 0.000 0.569 145 L N 1.297 122.561 121.223 0.068 0.000 2.347 145 L HA 0.226 4.566 4.340 0.000 0.000 0.196 145 L C 0.780 177.754 176.870 0.174 0.000 1.072 145 L CA 1.019 55.944 54.840 0.142 0.000 0.817 145 L CB -0.214 41.856 42.059 0.020 0.000 1.029 145 L HN 0.340 nan 8.230 nan 0.000 0.478 146 D N -0.247 120.181 120.400 0.047 0.000 2.341 146 D HA 0.038 4.678 4.640 0.000 0.000 0.245 146 D C 0.929 177.233 176.300 0.007 0.000 1.106 146 D CA -0.192 53.817 54.000 0.015 0.000 0.905 146 D CB 1.352 42.140 40.800 -0.020 0.000 1.202 146 D HN 0.129 nan 8.370 nan 0.000 0.426 147 M N 3.186 122.774 119.600 -0.020 0.000 2.514 147 M HA 0.043 4.523 4.480 0.000 0.000 0.258 147 M C 1.664 177.993 176.300 0.049 0.000 1.119 147 M CA 0.487 55.776 55.300 -0.018 0.000 1.111 147 M CB -0.049 32.522 32.600 -0.049 0.000 1.390 147 M HN 0.492 nan 8.290 nan 0.000 0.475 148 I N -0.444 120.164 120.570 0.063 0.000 3.172 148 I HA -0.109 4.061 4.170 0.000 0.000 0.278 148 I C 2.327 178.570 176.117 0.211 0.000 1.174 148 I CA 0.997 62.368 61.300 0.118 0.000 1.445 148 I CB -0.319 37.747 38.000 0.110 0.000 1.175 148 I HN 0.255 nan 8.210 nan 0.000 0.447 149 T N -0.634 113.999 114.554 0.131 0.000 2.803 149 T HA -0.062 4.288 4.350 0.000 0.000 0.269 149 T C -0.505 174.329 174.700 0.222 0.000 1.052 149 T CA 0.838 63.019 62.100 0.135 0.000 1.136 149 T CB -1.773 67.060 68.868 -0.059 0.000 0.864 149 T HN 0.119 nan 8.240 nan 0.000 0.467 150 P HA -0.131 nan 4.420 nan 0.000 0.216 150 P C 1.891 179.285 177.300 0.157 0.000 1.154 150 P CA 1.189 64.406 63.100 0.195 0.000 0.865 150 P CB -0.189 31.677 31.700 0.278 0.000 0.789 151 Q N -2.086 117.767 119.800 0.088 0.000 2.291 151 Q HA -0.156 4.184 4.340 0.000 0.000 0.206 151 Q C 1.780 177.688 176.000 -0.153 0.000 0.976 151 Q CA 1.440 57.191 55.803 -0.087 0.000 0.875 151 Q CB -0.592 27.998 28.738 -0.247 0.000 0.927 151 Q HN 0.500 nan 8.270 nan 0.000 0.450 152 Y N -1.428 118.841 120.300 -0.051 0.000 2.448 152 Y HA -0.049 4.501 4.550 -0.000 0.000 0.289 152 Y C 1.679 177.543 175.900 -0.061 0.000 1.114 152 Y CA 0.424 58.484 58.100 -0.067 0.000 1.235 152 Y CB 0.398 38.806 38.460 -0.087 0.000 1.045 152 Y HN 0.011 nan 8.280 nan 0.000 0.554 153 L N -1.703 119.588 121.223 0.114 0.000 2.803 153 L HA 0.376 4.716 4.340 0.000 0.000 0.246 153 L C 2.226 179.141 176.870 0.076 0.000 1.100 153 L CA 0.428 55.301 54.840 0.054 0.000 0.919 153 L CB -1.239 40.822 42.059 0.003 0.000 1.285 153 L HN 0.065 nan 8.230 nan 0.000 0.522 154 A N 0.968 123.858 122.820 0.118 0.000 1.958 154 A HA -0.261 4.059 4.320 0.000 0.000 0.221 154 A C 1.803 179.465 177.584 0.130 0.000 1.178 154 A CA 2.180 54.333 52.037 0.194 0.000 0.642 154 A CB -0.683 18.447 19.000 0.216 0.000 0.816 154 A HN 0.612 nan 8.150 nan 0.000 0.453 155 D N -0.218 120.228 120.400 0.077 0.000 2.350 155 D HA -0.076 4.564 4.640 0.000 0.000 0.216 155 D C 1.201 177.542 176.300 0.068 0.000 0.968 155 D CA 0.737 54.771 54.000 0.057 0.000 0.894 155 D CB -0.342 40.476 40.800 0.029 0.000 0.909 155 D HN 0.530 nan 8.370 nan 0.000 0.520 156 L N -0.536 120.735 121.223 0.081 0.000 2.857 156 L HA 0.237 4.577 4.340 0.000 0.000 0.249 156 L C 0.281 177.214 176.870 0.105 0.000 1.172 156 L CA -0.219 54.671 54.840 0.084 0.000 0.980 156 L CB 0.172 42.276 42.059 0.075 0.000 1.299 156 L HN -0.136 nan 8.230 nan 0.000 0.535 157 M N -0.660 119.018 119.600 0.131 0.000 2.268 157 M HA 0.285 4.765 4.480 0.000 0.000 0.344 157 M C 0.783 177.189 176.300 0.177 0.000 1.106 157 M CA 0.063 55.462 55.300 0.166 0.000 1.010 157 M CB 1.563 34.303 32.600 0.233 0.000 1.649 157 M HN -0.170 nan 8.290 nan 0.000 0.443 158 S N 1.697 117.514 115.700 0.195 0.000 2.503 158 S HA 0.132 4.602 4.470 0.000 0.000 0.215 158 S C -0.395 174.391 174.600 0.310 0.000 1.003 158 S CA -0.034 58.288 58.200 0.204 0.000 0.910 158 S CB 0.384 63.688 63.200 0.172 0.000 0.790 158 S HN 0.733 nan 8.310 nan 0.000 0.514 159 W N -0.331 121.029 121.300 0.100 0.000 3.571 159 W HA 0.544 5.204 4.660 -0.000 0.000 0.294 159 W C -0.872 175.730 176.519 0.138 0.000 1.257 159 W CA -0.604 56.799 57.345 0.097 0.000 1.206 159 W CB 0.547 30.064 29.460 0.096 0.000 1.325 159 W HN -0.016 nan 8.180 nan 0.000 0.546 160 G N 1.582 110.076 108.800 -0.509 0.000 2.605 160 G HA2 0.863 4.823 3.960 0.000 0.000 0.296 160 G HA3 0.863 4.823 3.960 0.000 0.000 0.296 160 G C -1.891 172.297 174.900 -1.186 0.000 1.304 160 G CA -0.435 44.444 45.100 -0.367 0.000 0.941 160 G HN 1.041 nan 8.290 nan 0.000 0.475 161 A N 0.427 122.879 122.820 -0.613 0.000 2.414 161 A HA 0.734 5.054 4.320 0.000 0.000 0.306 161 A C -0.882 176.499 177.584 -0.338 0.000 1.054 161 A CA -0.583 51.103 52.037 -0.586 0.000 0.724 161 A CB 1.333 20.245 19.000 -0.148 0.000 1.267 161 A HN 0.535 nan 8.150 nan 0.000 0.418 162 I N 2.464 122.774 120.570 -0.433 0.000 2.336 162 I HA 0.328 4.498 4.170 0.000 0.000 0.292 162 I C 1.246 177.284 176.117 -0.132 0.000 0.991 162 I CA -0.086 61.045 61.300 -0.282 0.000 1.227 162 I CB 0.574 38.329 38.000 -0.408 0.000 1.366 162 I HN 0.823 nan 8.210 nan 0.000 0.466 163 G N 4.027 112.765 108.800 -0.103 0.000 2.630 163 G HA2 0.220 4.180 3.960 0.000 0.000 0.236 163 G HA3 0.220 4.180 3.960 0.000 0.000 0.236 163 G C 0.993 175.859 174.900 -0.058 0.000 1.248 163 G CA 0.242 45.298 45.100 -0.073 0.000 0.844 163 G HN 0.816 nan 8.290 nan 0.000 0.588 164 A N 0.951 123.744 122.820 -0.045 0.000 1.972 164 A HA -0.062 4.258 4.320 0.000 0.000 0.219 164 A C 2.346 179.910 177.584 -0.034 0.000 1.169 164 A CA 1.305 53.329 52.037 -0.022 0.000 0.635 164 A CB -0.173 18.813 19.000 -0.023 0.000 0.810 164 A HN 0.669 nan 8.150 nan 0.000 0.446 165 R N -0.604 119.860 120.500 -0.060 0.000 2.313 165 R HA 0.017 4.357 4.340 0.000 0.000 0.199 165 R C 0.965 177.194 176.300 -0.117 0.000 0.958 165 R CA 1.254 57.314 56.100 -0.068 0.000 1.047 165 R CB -0.058 30.206 30.300 -0.060 0.000 0.955 165 R HN 0.673 nan 8.270 nan 0.000 0.481 166 T N -5.552 108.899 114.554 -0.173 0.000 3.087 166 T HA 0.100 4.450 4.350 0.000 0.000 0.283 166 T C 1.434 176.038 174.700 -0.160 0.000 0.956 166 T CA -0.241 61.669 62.100 -0.316 0.000 0.894 166 T CB 0.588 68.956 68.868 -0.834 0.000 1.160 166 T HN -0.181 nan 8.240 nan 0.000 0.532 167 T N 2.334 116.871 114.554 -0.029 0.000 2.803 167 T HA -0.064 4.286 4.350 0.000 0.000 0.269 167 T C 1.561 176.274 174.700 0.022 0.000 1.052 167 T CA 1.560 63.725 62.100 0.108 0.000 1.136 167 T CB -0.181 68.762 68.868 0.125 0.000 0.864 167 T HN 0.556 nan 8.240 nan 0.000 0.467 168 E N 0.680 120.869 120.200 -0.017 0.000 2.442 168 E HA 0.078 4.428 4.350 0.000 0.000 0.195 168 E C 0.675 177.262 176.600 -0.021 0.000 1.030 168 E CA -0.210 56.170 56.400 -0.033 0.000 0.869 168 E CB 0.202 29.886 29.700 -0.028 0.000 0.857 168 E HN 0.231 nan 8.360 nan 0.000 0.505 169 S N 0.806 116.506 115.700 -0.000 0.000 2.498 169 S HA -0.054 4.416 4.470 0.000 0.000 0.281 169 S C 0.888 175.515 174.600 0.044 0.000 1.265 169 S CA -0.141 58.087 58.200 0.046 0.000 1.071 169 S CB 1.213 64.489 63.200 0.128 0.000 0.894 169 S HN 0.332 nan 8.310 nan 0.000 0.491 170 Q N 4.001 123.798 119.800 -0.004 0.000 2.170 170 Q HA -0.113 4.227 4.340 0.000 0.000 0.203 170 Q C 1.845 177.760 176.000 -0.140 0.000 0.976 170 Q CA 2.020 57.783 55.803 -0.067 0.000 0.858 170 Q CB -0.206 28.501 28.738 -0.051 0.000 0.907 170 Q HN 0.908 nan 8.270 nan 0.000 0.433 171 V N -2.172 117.680 119.914 -0.103 0.000 2.515 171 V HA -0.204 3.916 4.120 0.000 0.000 0.250 171 V C 1.441 177.331 176.094 -0.340 0.000 1.058 171 V CA 2.036 64.186 62.300 -0.250 0.000 1.064 171 V CB -0.790 30.908 31.823 -0.207 0.000 0.675 171 V HN 0.358 nan 8.190 nan 0.000 0.461 172 H N 0.639 119.623 119.070 -0.143 0.000 2.436 172 H HA 0.169 4.725 4.556 0.000 0.000 0.294 172 H C 2.501 177.766 175.328 -0.104 0.000 1.048 172 H CA 1.742 57.728 56.048 -0.105 0.000 1.353 172 H CB -0.139 29.604 29.762 -0.032 0.000 1.414 172 H HN 0.362 nan 8.280 nan 0.000 0.536 173 R N 0.555 121.053 120.500 -0.003 0.000 2.115 173 R HA -0.091 4.249 4.340 0.000 0.000 0.230 173 R C 1.893 177.996 176.300 -0.328 0.000 1.111 173 R CA 1.244 57.308 56.100 -0.060 0.000 0.976 173 R CB 0.002 30.210 30.300 -0.154 0.000 0.870 173 R HN 0.513 nan 8.270 nan 0.000 0.445 174 E N 0.699 120.563 120.200 -0.560 0.000 2.031 174 E HA -0.212 4.138 4.350 0.000 0.000 0.193 174 E C 1.943 178.167 176.600 -0.626 0.000 0.994 174 E CA 1.033 56.877 56.400 -0.928 0.000 0.800 174 E CB -0.159 28.665 29.700 -1.459 0.000 0.752 174 E HN 0.082 nan 8.360 nan 0.000 0.447 175 L N 1.382 122.316 121.223 -0.482 0.000 1.990 175 L HA -0.224 4.116 4.340 0.000 0.000 0.213 175 L C 2.275 179.037 176.870 -0.181 0.000 1.072 175 L CA 2.309 57.021 54.840 -0.215 0.000 0.755 175 L CB -0.834 41.101 42.059 -0.206 0.000 0.889 175 L HN 0.074 nan 8.230 nan 0.000 0.432 176 A N -0.795 121.904 122.820 -0.203 0.000 1.917 176 A HA -0.276 4.044 4.320 0.000 0.000 0.219 176 A C 2.462 179.979 177.584 -0.112 0.000 1.182 176 A CA 2.429 54.342 52.037 -0.206 0.000 0.633 176 A CB -1.333 17.626 19.000 -0.068 0.000 0.819 176 A HN 0.729 nan 8.150 nan 0.000 0.448 177 S N -1.070 114.595 115.700 -0.059 0.000 2.469 177 S HA 0.092 4.562 4.470 0.000 0.000 0.238 177 S C 1.522 176.156 174.600 0.057 0.000 0.998 177 S CA 1.318 59.536 58.200 0.030 0.000 0.957 177 S CB -0.494 62.766 63.200 0.099 0.000 0.764 177 S HN 0.793 nan 8.310 nan 0.000 0.514 178 G N 0.247 109.073 108.800 0.044 0.000 3.192 178 G HA2 0.426 4.386 3.960 0.000 0.000 0.239 178 G HA3 0.426 4.386 3.960 0.000 0.000 0.239 178 G C 0.182 175.064 174.900 -0.030 0.000 1.084 178 G CA -0.525 44.606 45.100 0.053 0.000 0.784 178 G HN 0.426 nan 8.290 nan 0.000 0.540 179 L N 1.215 122.365 121.223 -0.122 0.000 2.397 179 L HA 0.180 4.520 4.340 0.000 0.000 0.271 179 L C 1.315 178.106 176.870 -0.131 0.000 1.148 179 L CA -0.393 54.324 54.840 -0.205 0.000 0.825 179 L CB 1.551 43.331 42.059 -0.464 0.000 1.117 179 L HN -0.001 nan 8.230 nan 0.000 0.456 180 S N 0.266 115.911 115.700 -0.091 0.000 2.603 180 S HA 0.006 4.476 4.470 0.000 0.000 0.220 180 S C 0.314 174.892 174.600 -0.037 0.000 0.967 180 S CA -0.262 57.912 58.200 -0.044 0.000 0.920 180 S CB -0.332 62.860 63.200 -0.013 0.000 0.773 180 S HN 0.787 nan 8.310 nan 0.000 0.529 181 C N 0.078 119.333 119.300 -0.076 0.000 2.595 181 C HA 0.767 5.227 4.460 0.000 0.000 0.338 181 C C -3.114 171.819 174.990 -0.094 0.000 1.219 181 C CA -3.148 55.849 59.018 -0.036 0.000 1.811 181 C CB 0.775 28.524 27.740 0.014 0.000 2.313 181 C HN 0.025 nan 8.230 nan 0.000 0.499 182 P HA 0.328 nan 4.420 nan 0.000 0.267 182 P C -0.818 176.252 177.300 -0.384 0.000 1.200 182 P CA 0.143 63.230 63.100 -0.022 0.000 0.772 182 P CB 0.468 32.324 31.700 0.261 0.000 0.855 183 V N 2.073 121.710 119.914 -0.462 0.000 2.656 183 V HA 0.716 4.836 4.120 0.000 0.000 0.307 183 V C 0.464 176.021 176.094 -0.894 0.000 1.051 183 V CA -0.576 61.226 62.300 -0.830 0.000 0.893 183 V CB 2.127 33.509 31.823 -0.734 0.000 0.999 183 V HN 0.689 nan 8.190 nan 0.000 0.426 184 G N 2.299 110.426 108.800 -1.122 0.000 2.416 184 G HA2 0.705 4.665 3.960 0.000 0.000 0.324 184 G HA3 0.705 4.665 3.960 0.000 0.000 0.324 184 G C -1.409 173.150 174.900 -0.568 0.000 1.194 184 G CA -0.355 44.272 45.100 -0.788 0.000 0.922 184 G HN 0.390 nan 8.290 nan 0.000 0.467 185 F N 1.550 121.371 119.950 -0.214 0.000 2.411 185 F HA 0.405 4.932 4.527 0.000 0.000 0.352 185 F C 0.922 176.711 175.800 -0.018 0.000 1.123 185 F CA -0.698 57.236 58.000 -0.109 0.000 1.044 185 F CB 2.107 41.048 39.000 -0.097 0.000 1.135 185 F HN 0.117 nan 8.300 nan 0.000 0.461 186 K N 3.396 123.886 120.400 0.149 0.000 2.154 186 K HA 0.180 4.500 4.320 0.000 0.000 0.264 186 K C 0.168 176.837 176.600 0.114 0.000 1.008 186 K CA -0.690 55.671 56.287 0.124 0.000 0.937 186 K CB 0.700 33.240 32.500 0.068 0.000 1.002 186 K HN 0.716 nan 8.250 nan 0.000 0.469 187 N N 0.019 118.780 118.700 0.102 0.000 2.399 187 N HA 0.036 4.776 4.740 0.000 0.000 0.250 187 N C 0.282 175.824 175.510 0.054 0.000 1.272 187 N CA -0.570 52.527 53.050 0.078 0.000 0.928 187 N CB 0.409 38.946 38.487 0.083 0.000 1.158 187 N HN 0.521 nan 8.380 nan 0.000 0.463 188 G N -0.464 108.359 108.800 0.038 0.000 2.664 188 G HA2 0.030 3.990 3.960 0.000 0.000 0.242 188 G HA3 0.030 3.990 3.960 0.000 0.000 0.242 188 G C 0.874 175.790 174.900 0.027 0.000 1.225 188 G CA -0.316 44.798 45.100 0.024 0.000 0.849 188 G HN 0.641 nan 8.290 nan 0.000 0.581 189 T N 0.433 114.998 114.554 0.018 0.000 2.737 189 T HA -0.179 4.171 4.350 0.000 0.000 0.269 189 T C 1.958 176.676 174.700 0.030 0.000 1.040 189 T CA 1.857 63.970 62.100 0.022 0.000 1.142 189 T CB -0.170 68.707 68.868 0.015 0.000 0.861 189 T HN 0.788 nan 8.240 nan 0.000 0.456 190 D N 0.337 120.753 120.400 0.026 0.000 2.349 190 D HA 0.134 4.774 4.640 0.000 0.000 0.224 190 D C 1.533 177.854 176.300 0.035 0.000 1.029 190 D CA 0.866 54.883 54.000 0.028 0.000 0.879 190 D CB -0.328 40.484 40.800 0.021 0.000 0.906 190 D HN 0.533 nan 8.370 nan 0.000 0.528 191 G N 0.134 108.958 108.800 0.041 0.000 2.176 191 G HA2 -0.253 3.707 3.960 0.000 0.000 0.232 191 G HA3 -0.253 3.707 3.960 0.000 0.000 0.232 191 G C 0.415 175.345 174.900 0.050 0.000 0.986 191 G CA 0.141 45.272 45.100 0.053 0.000 0.643 191 G HN 0.401 nan 8.290 nan 0.000 0.522 192 T N 2.193 116.768 114.554 0.036 0.000 2.866 192 T HA 0.253 4.603 4.350 0.000 0.000 0.293 192 T C 1.876 176.596 174.700 0.033 0.000 1.005 192 T CA 0.394 62.511 62.100 0.028 0.000 1.162 192 T CB 0.774 69.651 68.868 0.015 0.000 0.968 192 T HN 0.176 nan 8.240 nan 0.000 0.530 193 I N 3.064 123.654 120.570 0.033 0.000 2.494 193 I HA 0.007 4.177 4.170 0.000 0.000 0.250 193 I C 2.367 178.494 176.117 0.015 0.000 1.112 193 I CA 1.024 62.346 61.300 0.036 0.000 1.438 193 I CB -0.901 37.123 38.000 0.041 0.000 1.111 193 I HN 0.676 nan 8.210 nan 0.000 0.431 194 K N 1.641 122.044 120.400 0.004 0.000 2.059 194 K HA -0.212 4.108 4.320 0.000 0.000 0.212 194 K C 2.127 178.708 176.600 -0.032 0.000 1.050 194 K CA 2.537 58.817 56.287 -0.013 0.000 0.927 194 K CB -0.104 32.389 32.500 -0.012 0.000 0.714 194 K HN 0.283 nan 8.250 nan 0.000 0.447 195 V N -1.507 118.390 119.914 -0.028 0.000 2.380 195 V HA -0.221 3.899 4.120 0.000 0.000 0.251 195 V C 2.214 178.257 176.094 -0.086 0.000 1.063 195 V CA 1.969 64.240 62.300 -0.048 0.000 1.055 195 V CB -1.235 30.572 31.823 -0.027 0.000 0.657 195 V HN 0.381 nan 8.190 nan 0.000 0.455 196 A N 0.465 123.254 122.820 -0.052 0.000 1.898 196 A HA 0.110 4.430 4.320 0.000 0.000 0.214 196 A C 2.204 179.710 177.584 -0.130 0.000 1.183 196 A CA 1.637 53.632 52.037 -0.069 0.000 0.622 196 A CB -0.554 18.471 19.000 0.043 0.000 0.824 196 A HN 0.544 nan 8.150 nan 0.000 0.444 197 I N -0.005 120.524 120.570 -0.069 0.000 2.226 197 I HA -0.228 3.942 4.170 0.000 0.000 0.245 197 I C 1.763 177.810 176.117 -0.116 0.000 1.100 197 I CA 1.414 62.676 61.300 -0.064 0.000 1.374 197 I CB -0.382 37.602 38.000 -0.026 0.000 1.057 197 I HN 0.244 nan 8.210 nan 0.000 0.413 198 D N 1.043 121.369 120.400 -0.123 0.000 2.144 198 D HA -0.126 4.514 4.640 0.000 0.000 0.200 198 D C 2.265 178.425 176.300 -0.232 0.000 0.978 198 D CA 1.480 55.400 54.000 -0.134 0.000 0.833 198 D CB -0.137 40.603 40.800 -0.100 0.000 0.961 198 D HN 0.325 nan 8.370 nan 0.000 0.470 199 A N 0.848 123.441 122.820 -0.378 0.000 1.908 199 A HA -0.155 4.165 4.320 0.000 0.000 0.218 199 A C 2.374 179.445 177.584 -0.855 0.000 1.181 199 A CA 0.930 52.533 52.037 -0.723 0.000 0.627 199 A CB -0.707 17.599 19.000 -1.156 0.000 0.818 199 A HN 0.209 nan 8.150 nan 0.000 0.445 200 I N -0.079 120.107 120.570 -0.640 0.000 2.226 200 I HA -0.255 3.915 4.170 0.000 0.000 0.245 200 I C 2.124 178.153 176.117 -0.146 0.000 1.100 200 I CA 1.201 62.310 61.300 -0.318 0.000 1.374 200 I CB -0.485 37.450 38.000 -0.108 0.000 1.057 200 I HN 0.329 nan 8.210 nan 0.000 0.413 201 N N 1.056 119.680 118.700 -0.127 0.000 2.188 201 N HA -0.092 4.648 4.740 0.000 0.000 0.184 201 N C 1.902 177.393 175.510 -0.031 0.000 1.018 201 N CA 1.521 54.538 53.050 -0.055 0.000 0.858 201 N CB -0.191 38.268 38.487 -0.047 0.000 0.989 201 N HN 0.343 nan 8.380 nan 0.000 0.426 202 A N 1.074 123.853 122.820 -0.068 0.000 1.873 202 A HA 0.082 4.402 4.320 0.000 0.000 0.215 202 A C 2.301 179.946 177.584 0.102 0.000 1.186 202 A CA 1.688 53.741 52.037 0.027 0.000 0.616 202 A CB -0.752 18.223 19.000 -0.041 0.000 0.823 202 A HN 0.284 nan 8.150 nan 0.000 0.442 203 A N -0.662 122.141 122.820 -0.028 0.000 2.125 203 A HA 0.168 4.488 4.320 0.000 0.000 0.219 203 A C 2.097 179.737 177.584 0.094 0.000 1.156 203 A CA 1.609 53.670 52.037 0.040 0.000 0.671 203 A CB -0.931 18.159 19.000 0.151 0.000 0.794 203 A HN 0.745 nan 8.150 nan 0.000 0.459 204 G N -1.358 107.489 108.800 0.078 0.000 2.985 204 G HA2 0.420 4.380 3.960 0.000 0.000 0.209 204 G HA3 0.420 4.380 3.960 0.000 0.000 0.209 204 G C 0.532 175.480 174.900 0.080 0.000 1.165 204 G CA 0.668 45.813 45.100 0.075 0.000 0.776 204 G HN 0.763 nan 8.290 nan 0.000 0.541 205 A N 0.208 123.095 122.820 0.113 0.000 2.294 205 A HA 0.797 5.117 4.320 0.000 0.000 0.330 205 A C -2.696 174.934 177.584 0.077 0.000 1.133 205 A CA -1.547 50.520 52.037 0.049 0.000 0.836 205 A CB 1.302 20.285 19.000 -0.028 0.000 1.190 205 A HN 0.051 nan 8.150 nan 0.000 0.492 206 P HA 0.310 nan 4.420 nan 0.000 0.275 206 P C -0.713 176.506 177.300 -0.135 0.000 1.228 206 P CA 0.364 63.474 63.100 0.016 0.000 0.786 206 P CB 0.473 32.166 31.700 -0.012 0.000 0.927 207 H N -0.157 118.990 119.070 0.127 0.000 2.928 207 H HA 0.448 5.004 4.556 0.000 0.000 0.371 207 H C -0.960 174.509 175.328 0.235 0.000 1.186 207 H CA -0.549 55.619 56.048 0.199 0.000 1.134 207 H CB 2.076 31.994 29.762 0.260 0.000 1.824 207 H HN 0.396 nan 8.280 nan 0.000 0.554 208 C N 4.478 123.991 119.300 0.356 0.000 2.397 208 C HA 0.692 5.152 4.460 0.000 0.000 0.325 208 C C -1.134 174.042 174.990 0.311 0.000 1.201 208 C CA -0.465 58.660 59.018 0.178 0.000 1.377 208 C CB -1.656 26.128 27.740 0.072 0.000 2.038 208 C HN 0.702 nan 8.230 nan 0.000 0.457 209 F N 3.575 123.551 119.950 0.044 0.000 2.831 209 F HA 0.748 5.275 4.527 0.000 0.000 0.318 209 F C -1.703 174.107 175.800 0.017 0.000 1.174 209 F CA -1.462 56.556 58.000 0.030 0.000 0.918 209 F CB 0.716 39.731 39.000 0.024 0.000 1.364 209 F HN 0.316 nan 8.300 nan 0.000 0.475 210 L N 1.832 123.181 121.223 0.210 0.000 2.325 210 L HA 0.726 5.066 4.340 0.000 0.000 0.279 210 L C -0.004 176.954 176.870 0.146 0.000 1.054 210 L CA -0.539 54.353 54.840 0.086 0.000 0.804 210 L CB 1.396 43.509 42.059 0.090 0.000 1.200 210 L HN 0.846 nan 8.230 nan 0.000 0.436 211 S N 1.453 117.175 115.700 0.037 0.000 2.643 211 S HA 0.647 5.117 4.470 0.000 0.000 0.270 211 S C -1.292 173.332 174.600 0.040 0.000 1.166 211 S CA -0.522 57.719 58.200 0.069 0.000 0.815 211 S CB 1.943 65.165 63.200 0.037 0.000 1.139 211 S HN 0.202 nan 8.310 nan 0.000 0.472 212 V N 2.857 122.801 119.914 0.049 0.000 2.472 212 V HA 0.573 4.693 4.120 0.000 0.000 0.290 212 V C 1.012 177.116 176.094 0.017 0.000 1.037 212 V CA -0.242 62.087 62.300 0.048 0.000 0.908 212 V CB 1.169 33.023 31.823 0.052 0.000 0.985 212 V HN 1.056 nan 8.190 nan 0.000 0.454 213 T N 1.512 116.089 114.554 0.038 0.000 2.814 213 T HA 0.434 4.784 4.350 0.000 0.000 0.284 213 T C 1.381 176.010 174.700 -0.119 0.000 0.998 213 T CA 0.175 62.289 62.100 0.024 0.000 0.935 213 T CB 0.913 69.895 68.868 0.189 0.000 1.167 213 T HN 0.764 nan 8.240 nan 0.000 0.545 214 K N -0.867 119.388 120.400 -0.241 0.000 2.362 214 K HA 0.025 4.345 4.320 0.000 0.000 0.200 214 K C 1.494 177.636 176.600 -0.764 0.000 1.046 214 K CA 1.204 57.151 56.287 -0.566 0.000 0.952 214 K CB -1.257 30.826 32.500 -0.695 0.000 0.753 214 K HN 0.870 nan 8.250 nan 0.000 0.466 215 W N -0.444 120.680 121.300 -0.293 0.000 3.290 215 W HA 0.385 5.045 4.660 -0.000 0.000 0.287 215 W C 1.372 177.537 176.519 -0.591 0.000 1.288 215 W CA 0.053 57.123 57.345 -0.458 0.000 1.725 215 W CB -0.188 28.925 29.460 -0.578 0.000 1.103 215 W HN 0.427 nan 8.180 nan 0.000 0.670 216 G N 0.684 109.345 108.800 -0.232 0.000 2.160 216 G HA2 -0.295 3.665 3.960 0.000 0.000 0.244 216 G HA3 -0.295 3.665 3.960 0.000 0.000 0.244 216 G C -0.257 174.677 174.900 0.057 0.000 1.022 216 G CA -0.103 44.942 45.100 -0.091 0.000 0.741 216 G HN 0.547 nan 8.290 nan 0.000 0.508 217 H N 0.300 119.432 119.070 0.102 0.000 2.466 217 H HA 0.556 5.112 4.556 -0.000 0.000 0.338 217 H C 0.666 176.027 175.328 0.054 0.000 1.091 217 H CA -0.424 55.670 56.048 0.077 0.000 1.207 217 H CB 1.453 31.264 29.762 0.083 0.000 1.466 217 H HN 0.361 nan 8.280 nan 0.000 0.493 218 S N 2.237 118.033 115.700 0.159 0.000 2.562 218 S HA 0.568 5.038 4.470 0.000 0.000 0.281 218 S C 0.204 174.847 174.600 0.071 0.000 1.333 218 S CA -0.501 57.752 58.200 0.089 0.000 1.052 218 S CB 1.203 64.439 63.200 0.060 0.000 0.884 218 S HN 0.771 nan 8.310 nan 0.000 0.506 219 A N 2.125 124.967 122.820 0.038 0.000 2.602 219 A HA 0.721 5.041 4.320 0.000 0.000 0.290 219 A C -0.929 176.634 177.584 -0.037 0.000 1.114 219 A CA -1.045 50.997 52.037 0.008 0.000 0.683 219 A CB 0.837 19.850 19.000 0.021 0.000 1.281 219 A HN 0.818 nan 8.150 nan 0.000 0.416 220 I N 0.977 121.514 120.570 -0.054 0.000 2.353 220 I HA 0.481 4.651 4.170 0.000 0.000 0.293 220 I C -0.709 175.315 176.117 -0.155 0.000 0.992 220 I CA -0.550 60.695 61.300 -0.091 0.000 1.268 220 I CB 1.523 39.488 38.000 -0.058 0.000 1.387 220 I HN 0.314 nan 8.210 nan 0.000 0.478 221 V N 5.467 125.201 119.914 -0.300 0.000 2.823 221 V HA 0.399 4.519 4.120 0.000 0.000 0.312 221 V C -0.620 175.248 176.094 -0.377 0.000 1.072 221 V CA -0.866 61.218 62.300 -0.360 0.000 0.937 221 V CB 2.201 33.718 31.823 -0.510 0.000 1.013 221 V HN 0.680 nan 8.190 nan 0.000 0.430 222 N N 1.298 119.874 118.700 -0.206 0.000 2.372 222 N HA 0.661 5.401 4.740 0.000 0.000 0.285 222 N C -0.317 175.162 175.510 -0.051 0.000 1.008 222 N CA -0.516 52.476 53.050 -0.097 0.000 0.880 222 N CB 1.971 40.431 38.487 -0.046 0.000 1.239 222 N HN 0.893 nan 8.380 nan 0.000 0.484 223 T N -2.156 112.428 114.554 0.049 0.000 2.936 223 T HA 0.394 4.744 4.350 0.000 0.000 0.282 223 T C 1.016 175.768 174.700 0.087 0.000 1.003 223 T CA -0.670 61.487 62.100 0.094 0.000 1.005 223 T CB 1.380 70.381 68.868 0.222 0.000 1.097 223 T HN 0.386 nan 8.240 nan 0.000 0.532 224 S N -0.840 114.901 115.700 0.069 0.000 2.517 224 S HA 0.532 5.002 4.470 0.000 0.000 0.214 224 S C 1.197 175.838 174.600 0.068 0.000 0.991 224 S CA 0.025 58.256 58.200 0.052 0.000 0.906 224 S CB -0.755 62.463 63.200 0.030 0.000 0.789 224 S HN 2.058 nan 8.310 nan 0.000 0.513 225 G N 1.297 110.157 108.800 0.099 0.000 2.788 225 G HA2 -0.013 3.947 3.960 0.000 0.000 0.686 225 G HA3 -0.013 3.947 3.960 0.000 0.000 0.686 225 G C -1.235 173.707 174.900 0.069 0.000 1.147 225 G CA -0.618 44.546 45.100 0.108 0.000 0.755 225 G HN 0.465 nan 8.290 nan 0.000 0.634 226 N N 0.657 119.396 118.700 0.066 0.000 2.479 226 N HA 0.582 5.322 4.740 0.000 0.000 0.261 226 N C 1.260 176.809 175.510 0.065 0.000 0.979 226 N CA 0.385 53.462 53.050 0.045 0.000 0.930 226 N CB 1.355 39.848 38.487 0.010 0.000 1.172 226 N HN 1.016 nan 8.380 nan 0.000 0.499 227 G N 1.440 110.284 108.800 0.073 0.000 2.623 227 G HA2 -0.090 3.870 3.960 0.000 0.000 0.214 227 G HA3 -0.090 3.870 3.960 0.000 0.000 0.214 227 G C 0.249 175.221 174.900 0.120 0.000 1.138 227 G CA 0.061 45.216 45.100 0.092 0.000 0.794 227 G HN 0.569 nan 8.290 nan 0.000 0.535 228 D N 0.796 121.272 120.400 0.126 0.000 3.032 228 D HA 0.203 4.843 4.640 0.000 0.000 0.241 228 D C 0.014 176.397 176.300 0.138 0.000 1.196 228 D CA 0.108 54.207 54.000 0.165 0.000 0.927 228 D CB -0.119 40.790 40.800 0.182 0.000 1.129 228 D HN 0.042 nan 8.370 nan 0.000 0.458 229 C N 0.338 119.721 119.300 0.140 0.000 2.454 229 C HA 0.715 5.175 4.460 0.000 0.000 0.336 229 C C 0.167 175.277 174.990 0.199 0.000 1.189 229 C CA -0.664 58.423 59.018 0.116 0.000 1.877 229 C CB 1.053 28.919 27.740 0.211 0.000 2.348 229 C HN 0.640 nan 8.230 nan 0.000 0.508 230 H N -0.704 118.497 119.070 0.218 0.000 2.948 230 H HA 0.694 5.250 4.556 0.000 0.000 0.315 230 H C -1.213 174.261 175.328 0.244 0.000 1.360 230 H CA -0.902 55.267 56.048 0.202 0.000 1.125 230 H CB 0.495 30.369 29.762 0.188 0.000 1.844 230 H HN 0.658 nan 8.280 nan 0.000 0.529 231 I N 0.922 121.720 120.570 0.379 0.000 2.677 231 I HA 0.488 4.658 4.170 0.000 0.000 0.305 231 I C -0.873 175.491 176.117 0.411 0.000 0.988 231 I CA -1.163 60.320 61.300 0.305 0.000 1.260 231 I CB 0.648 38.774 38.000 0.210 0.000 1.410 231 I HN 0.579 nan 8.210 nan 0.000 0.523 232 I N 7.117 127.865 120.570 0.298 0.000 2.468 232 I HA 0.272 4.442 4.170 0.000 0.000 0.285 232 I C -0.944 175.300 176.117 0.211 0.000 1.039 232 I CA -0.535 60.940 61.300 0.291 0.000 1.074 232 I CB 1.683 39.862 38.000 0.299 0.000 1.228 232 I HN 0.370 nan 8.210 nan 0.000 0.436 233 L N 6.959 128.302 121.223 0.200 0.000 2.278 233 L HA 0.385 4.725 4.340 0.000 0.000 0.287 233 L C 0.733 177.715 176.870 0.186 0.000 1.072 233 L CA -0.353 54.592 54.840 0.175 0.000 0.819 233 L CB 0.466 42.628 42.059 0.172 0.000 1.176 233 L HN 0.690 nan 8.230 nan 0.000 0.435 234 R N 1.319 121.917 120.500 0.162 0.000 2.572 234 R HA 0.485 4.825 4.340 0.000 0.000 0.370 234 R C 0.269 176.664 176.300 0.157 0.000 1.005 234 R CA -0.098 56.108 56.100 0.176 0.000 1.146 234 R CB 0.307 30.689 30.300 0.136 0.000 1.390 234 R HN 0.617 nan 8.270 nan 0.000 0.553 235 G N -1.106 107.770 108.800 0.127 0.000 2.758 235 G HA2 0.173 4.133 3.960 0.000 0.000 0.686 235 G HA3 0.173 4.133 3.960 0.000 0.000 0.686 235 G C 0.002 174.950 174.900 0.079 0.000 1.389 235 G CA -0.515 44.642 45.100 0.095 0.000 0.845 235 G HN 0.665 nan 8.290 nan 0.000 0.572 236 G N -0.818 108.019 108.800 0.061 0.000 3.324 236 G HA2 0.779 4.739 3.960 0.000 0.000 0.188 236 G HA3 0.779 4.739 3.960 0.000 0.000 0.188 236 G C 1.473 176.401 174.900 0.047 0.000 1.384 236 G CA 1.376 46.509 45.100 0.054 0.000 0.841 236 G HN 1.797 nan 8.290 nan 0.000 0.758 237 K N -0.611 119.813 120.400 0.040 0.000 2.155 237 K HA 0.538 4.858 4.320 0.000 0.000 0.203 237 K C 1.071 177.689 176.600 0.031 0.000 1.052 237 K CA 2.172 58.479 56.287 0.034 0.000 0.948 237 K CB -0.834 31.684 32.500 0.029 0.000 0.728 237 K HN 1.210 nan 8.250 nan 0.000 0.448 238 E N 0.386 120.603 120.200 0.030 0.000 2.367 238 E HA 0.604 4.954 4.350 0.000 0.000 0.273 238 E C -3.076 173.514 176.600 -0.017 0.000 0.903 238 E CA -2.245 54.162 56.400 0.012 0.000 0.764 238 E CB 1.320 31.032 29.700 0.019 0.000 1.252 238 E HN 0.188 nan 8.360 nan 0.000 0.446 239 P HA 0.161 nan 4.420 nan 0.000 0.267 239 P C -0.394 176.663 177.300 -0.405 0.000 1.200 239 P CA 0.248 63.284 63.100 -0.108 0.000 0.772 239 P CB 0.476 32.155 31.700 -0.036 0.000 0.855 240 N N 0.539 119.029 118.700 -0.349 0.000 2.517 240 N HA 0.034 4.774 4.740 0.000 0.000 0.285 240 N C -0.014 175.298 175.510 -0.330 0.000 1.528 240 N CA -0.472 52.232 53.050 -0.578 0.000 0.892 240 N CB -0.758 37.697 38.487 -0.055 0.000 1.356 240 N HN 0.390 nan 8.380 nan 0.000 0.495 241 Y N -1.407 118.751 120.300 -0.237 0.000 2.478 241 Y HA 0.420 4.970 4.550 0.000 0.000 0.261 241 Y C 0.716 176.587 175.900 -0.049 0.000 1.127 241 Y CA -0.777 57.276 58.100 -0.078 0.000 1.288 241 Y CB -0.668 37.755 38.460 -0.062 0.000 1.084 241 Y HN 0.115 nan 8.280 nan 0.000 0.530 242 S N 0.945 116.379 115.700 -0.443 0.000 2.576 242 S HA 0.305 4.775 4.470 0.000 0.000 0.272 242 S C 1.651 176.302 174.600 0.084 0.000 1.352 242 S CA -0.187 57.949 58.200 -0.107 0.000 1.021 242 S CB 1.267 64.388 63.200 -0.132 0.000 0.887 242 S HN 0.607 nan 8.310 nan 0.000 0.542 243 A N 1.701 124.567 122.820 0.077 0.000 2.032 243 A HA -0.146 4.174 4.320 0.000 0.000 0.221 243 A C 2.184 179.806 177.584 0.064 0.000 1.165 243 A CA 1.880 53.958 52.037 0.068 0.000 0.645 243 A CB -0.865 18.163 19.000 0.046 0.000 0.807 243 A HN 0.956 nan 8.150 nan 0.000 0.453 244 K N -1.047 119.397 120.400 0.072 0.000 1.973 244 K HA -0.238 4.082 4.320 0.000 0.000 0.212 244 K C 1.962 178.540 176.600 -0.037 0.000 1.047 244 K CA 1.942 58.228 56.287 -0.001 0.000 0.937 244 K CB -0.340 32.125 32.500 -0.058 0.000 0.721 244 K HN 0.615 nan 8.250 nan 0.000 0.440 245 H N 0.004 119.049 119.070 -0.042 0.000 2.352 245 H HA -0.109 4.447 4.556 0.000 0.000 0.299 245 H C 2.074 177.406 175.328 0.007 0.000 1.097 245 H CA 1.534 57.568 56.048 -0.023 0.000 1.311 245 H CB -0.544 29.193 29.762 -0.042 0.000 1.377 245 H HN -0.014 nan 8.280 nan 0.000 0.504 246 V N 0.886 120.888 119.914 0.147 0.000 2.332 246 V HA -0.308 3.812 4.120 0.000 0.000 0.248 246 V C 2.619 178.751 176.094 0.064 0.000 1.055 246 V CA 1.800 64.162 62.300 0.103 0.000 1.038 246 V CB -1.157 30.723 31.823 0.096 0.000 0.651 246 V HN 0.620 nan 8.190 nan 0.000 0.450 247 A N -0.210 122.635 122.820 0.042 0.000 1.877 247 A HA -0.253 4.067 4.320 0.000 0.000 0.216 247 A C 2.172 179.762 177.584 0.009 0.000 1.186 247 A CA 1.980 54.029 52.037 0.019 0.000 0.620 247 A CB -0.467 18.535 19.000 0.004 0.000 0.822 247 A HN 0.662 nan 8.150 nan 0.000 0.443 248 E N -0.301 119.895 120.200 -0.006 0.000 2.031 248 E HA -0.131 4.220 4.350 0.000 0.000 0.193 248 E C 1.950 178.558 176.600 0.012 0.000 0.994 248 E CA 1.379 57.770 56.400 -0.014 0.000 0.800 248 E CB -0.400 29.270 29.700 -0.049 0.000 0.752 248 E HN 0.373 nan 8.360 nan 0.000 0.447 249 V N 1.937 121.872 119.914 0.035 0.000 2.469 249 V HA -0.257 3.863 4.120 0.000 0.000 0.251 249 V C 2.142 178.264 176.094 0.047 0.000 1.064 249 V CA 1.670 64.001 62.300 0.052 0.000 1.066 249 V CB -0.475 31.398 31.823 0.082 0.000 0.667 249 V HN 0.210 nan 8.190 nan 0.000 0.461 250 K N 0.176 120.602 120.400 0.043 0.000 2.057 250 K HA -0.157 4.163 4.320 0.000 0.000 0.206 250 K C 2.494 179.110 176.600 0.027 0.000 1.050 250 K CA 1.681 57.990 56.287 0.038 0.000 0.935 250 K CB -0.297 32.223 32.500 0.034 0.000 0.715 250 K HN 0.655 nan 8.250 nan 0.000 0.439 251 E N 1.032 121.243 120.200 0.018 0.000 2.072 251 E HA -0.100 4.250 4.350 0.000 0.000 0.191 251 E C 2.153 178.760 176.600 0.012 0.000 0.985 251 E CA 1.380 57.787 56.400 0.011 0.000 0.801 251 E CB -1.377 28.325 29.700 0.003 0.000 0.750 251 E HN 0.494 nan 8.360 nan 0.000 0.452 252 G N 0.392 109.200 108.800 0.013 0.000 2.450 252 G HA2 -0.143 3.817 3.960 0.000 0.000 0.220 252 G HA3 -0.143 3.817 3.960 0.000 0.000 0.220 252 G C 1.850 176.760 174.900 0.016 0.000 1.130 252 G CA 1.053 46.161 45.100 0.013 0.000 0.760 252 G HN 0.445 nan 8.290 nan 0.000 0.557 253 L N 0.326 121.564 121.223 0.025 0.000 2.027 253 L HA -0.060 4.280 4.340 0.000 0.000 0.206 253 L C 2.753 179.636 176.870 0.021 0.000 1.074 253 L CA 0.840 55.697 54.840 0.028 0.000 0.745 253 L CB -0.462 41.622 42.059 0.043 0.000 0.898 253 L HN 0.150 nan 8.230 nan 0.000 0.433 254 N N 0.329 119.041 118.700 0.020 0.000 2.104 254 N HA -0.234 4.506 4.740 0.000 0.000 0.190 254 N C 1.822 177.339 175.510 0.011 0.000 1.024 254 N CA 1.308 54.367 53.050 0.016 0.000 0.853 254 N CB -0.149 38.346 38.487 0.014 0.000 1.008 254 N HN 0.331 nan 8.380 nan 0.000 0.424 255 K N 0.882 121.287 120.400 0.008 0.000 2.103 255 K HA -0.045 4.275 4.320 0.000 0.000 0.207 255 K C 1.575 178.176 176.600 0.003 0.000 1.048 255 K CA 1.201 57.491 56.287 0.004 0.000 0.930 255 K CB -0.030 32.471 32.500 0.002 0.000 0.716 255 K HN 0.107 nan 8.250 nan 0.000 0.444 256 A N -0.117 122.705 122.820 0.004 0.000 2.238 256 A HA 0.170 4.490 4.320 0.000 0.000 0.208 256 A C 1.118 178.704 177.584 0.004 0.000 1.177 256 A CA 0.834 52.871 52.037 0.000 0.000 0.804 256 A CB -0.274 18.724 19.000 -0.003 0.000 0.823 256 A HN 0.488 nan 8.150 nan 0.000 0.482 257 G N -1.196 107.609 108.800 0.008 0.000 2.160 257 G HA2 -0.220 3.740 3.960 0.000 0.000 0.251 257 G HA3 -0.220 3.740 3.960 0.000 0.000 0.251 257 G C -0.026 174.884 174.900 0.017 0.000 1.008 257 G CA 0.552 45.658 45.100 0.011 0.000 0.724 257 G HN 0.469 nan 8.290 nan 0.000 0.514 258 L N -0.170 121.065 121.223 0.021 0.000 2.334 258 L HA 0.541 4.881 4.340 0.000 0.000 0.272 258 L C -1.917 174.975 176.870 0.036 0.000 1.020 258 L CA -2.617 52.241 54.840 0.031 0.000 0.812 258 L CB 1.613 43.692 42.059 0.034 0.000 1.264 258 L HN -0.163 nan 8.230 nan 0.000 0.439 259 P HA 0.013 nan 4.420 nan 0.000 0.265 259 P C -0.860 176.469 177.300 0.047 0.000 1.193 259 P CA -0.190 62.934 63.100 0.042 0.000 0.765 259 P CB 0.585 32.313 31.700 0.046 0.000 0.823 260 A N 4.253 127.096 122.820 0.038 0.000 2.805 260 A HA 0.220 4.540 4.320 0.000 0.000 0.301 260 A C -0.023 177.587 177.584 0.043 0.000 1.557 260 A CA 0.140 52.201 52.037 0.041 0.000 1.254 260 A CB -0.754 18.265 19.000 0.031 0.000 1.114 260 A HN 0.529 nan 8.150 nan 0.000 0.553 261 Q N 0.408 120.244 119.800 0.059 0.000 2.416 261 Q HA 0.683 5.023 4.340 0.000 0.000 0.281 261 Q C -0.918 175.129 176.000 0.078 0.000 1.067 261 Q CA -0.973 54.861 55.803 0.052 0.000 0.809 261 Q CB 2.677 31.440 28.738 0.041 0.000 1.418 261 Q HN 0.789 nan 8.270 nan 0.000 0.411 262 V N -1.719 118.229 119.914 0.056 0.000 3.147 262 V HA 0.786 4.906 4.120 0.000 0.000 0.306 262 V C -1.429 174.695 176.094 0.051 0.000 1.209 262 V CA -0.991 61.367 62.300 0.096 0.000 1.023 262 V CB 2.350 34.243 31.823 0.117 0.000 1.059 262 V HN 0.931 nan 8.190 nan 0.000 0.435 263 M N 3.473 123.147 119.600 0.122 0.000 2.321 263 M HA 0.715 5.195 4.480 0.000 0.000 0.315 263 M C -1.951 174.441 176.300 0.154 0.000 1.052 263 M CA -0.658 54.697 55.300 0.091 0.000 0.936 263 M CB 1.787 34.482 32.600 0.158 0.000 1.639 263 M HN 0.776 nan 8.290 nan 0.000 0.433 264 I N 3.563 124.216 120.570 0.138 0.000 2.362 264 I HA 0.279 4.449 4.170 0.000 0.000 0.289 264 I C -0.879 175.342 176.117 0.174 0.000 0.994 264 I CA -0.715 60.719 61.300 0.223 0.000 1.158 264 I CB 1.664 39.866 38.000 0.336 0.000 1.315 264 I HN 0.635 nan 8.210 nan 0.000 0.451 265 D N 5.828 126.348 120.400 0.200 0.000 2.280 265 D HA 0.206 4.846 4.640 0.000 0.000 0.243 265 D C 0.461 176.950 176.300 0.314 0.000 1.129 265 D CA -0.194 53.894 54.000 0.146 0.000 0.848 265 D CB 0.788 41.714 40.800 0.211 0.000 1.107 265 D HN 0.219 nan 8.370 nan 0.000 0.471 266 F N 1.633 121.576 119.950 -0.013 0.000 2.661 266 F HA 0.089 4.616 4.527 0.000 0.000 0.298 266 F C 1.714 177.466 175.800 -0.080 0.000 1.137 266 F CA -0.159 57.789 58.000 -0.086 0.000 1.454 266 F CB -0.959 37.967 39.000 -0.123 0.000 1.103 266 F HN 0.247 nan 8.300 nan 0.000 0.577 267 S N -2.047 113.716 115.700 0.105 0.000 2.521 267 S HA 0.446 4.916 4.470 0.000 0.000 0.278 267 S C 0.206 174.780 174.600 -0.043 0.000 1.140 267 S CA 0.205 58.353 58.200 -0.087 0.000 1.028 267 S CB 0.250 63.235 63.200 -0.359 0.000 1.203 267 S HN 0.457 nan 8.310 nan 0.000 0.491 268 H N -0.416 118.696 119.070 0.070 0.000 1.452 268 H HA -0.291 4.265 4.556 0.000 0.000 0.090 268 H C 1.457 176.826 175.328 0.067 0.000 0.740 268 H CA 1.531 57.619 56.048 0.066 0.000 1.901 268 H CB -1.643 28.158 29.762 0.065 0.000 2.257 268 H HN 0.642 nan 8.280 nan 0.000 0.961 269 A N 0.088 123.046 122.820 0.230 0.000 2.016 269 A HA -0.076 4.244 4.320 0.000 0.000 0.217 269 A C 1.985 179.649 177.584 0.132 0.000 1.162 269 A CA 1.558 53.681 52.037 0.143 0.000 0.662 269 A CB -0.216 18.857 19.000 0.121 0.000 0.812 269 A HN 0.551 nan 8.150 nan 0.000 0.450 270 N N 0.385 119.186 118.700 0.168 0.000 2.396 270 N HA -0.082 4.658 4.740 0.000 0.000 0.180 270 N C 1.546 177.141 175.510 0.143 0.000 1.028 270 N CA 1.496 54.673 53.050 0.211 0.000 0.893 270 N CB -0.080 38.563 38.487 0.261 0.000 0.967 270 N HN 0.581 nan 8.380 nan 0.000 0.440 271 S N -1.595 114.146 115.700 0.069 0.000 2.554 271 S HA 0.206 4.676 4.470 0.000 0.000 0.226 271 S C 0.477 175.084 174.600 0.010 0.000 0.980 271 S CA -0.295 57.907 58.200 0.004 0.000 0.939 271 S CB 0.296 63.483 63.200 -0.022 0.000 0.832 271 S HN 0.014 nan 8.310 nan 0.000 0.486 272 S N 0.910 116.636 115.700 0.045 0.000 3.587 272 S HA -0.161 4.309 4.470 0.000 0.000 0.337 272 S C 0.714 175.329 174.600 0.025 0.000 1.119 272 S CA 1.466 59.687 58.200 0.035 0.000 0.976 272 S CB -2.558 60.654 63.200 0.020 0.000 0.922 272 S HN 1.962 nan 8.310 nan 0.000 0.503 273 K N -1.219 119.200 120.400 0.032 0.000 3.167 273 K HA -0.229 4.091 4.320 0.000 0.000 0.272 273 K C -0.237 176.379 176.600 0.026 0.000 1.137 273 K CA 1.928 58.238 56.287 0.038 0.000 0.800 273 K CB -2.473 30.058 32.500 0.053 0.000 1.253 273 K HN 0.844 nan 8.250 nan 0.000 0.497 274 Q N -0.403 119.386 119.800 -0.018 0.000 2.695 274 Q HA 0.430 4.770 4.340 0.000 0.000 0.246 274 Q C 1.016 176.914 176.000 -0.170 0.000 0.961 274 Q CA -0.226 55.508 55.803 -0.117 0.000 0.708 274 Q CB 0.323 28.962 28.738 -0.165 0.000 1.282 274 Q HN 0.760 nan 8.270 nan 0.000 0.482 275 F N 2.203 122.132 119.950 -0.036 0.000 2.106 275 F HA -0.392 4.135 4.527 0.000 0.000 0.299 275 F C 1.604 177.385 175.800 -0.033 0.000 1.082 275 F CA 1.750 59.726 58.000 -0.040 0.000 1.244 275 F CB -0.754 38.229 39.000 -0.028 0.000 0.997 275 F HN 0.255 nan 8.300 nan 0.000 0.486 276 K N 0.770 120.693 120.400 -0.796 0.000 2.034 276 K HA -0.212 4.108 4.320 0.000 0.000 0.214 276 K C 1.842 178.288 176.600 -0.256 0.000 1.051 276 K CA 1.881 57.811 56.287 -0.595 0.000 0.931 276 K CB -0.700 31.313 32.500 -0.812 0.000 0.715 276 K HN 0.248 nan 8.250 nan 0.000 0.446 277 K N 1.475 121.735 120.400 -0.234 0.000 2.442 277 K HA -0.110 4.210 4.320 0.000 0.000 0.198 277 K C 2.008 178.516 176.600 -0.153 0.000 1.044 277 K CA 1.070 57.260 56.287 -0.162 0.000 0.948 277 K CB -0.072 32.351 32.500 -0.128 0.000 0.762 277 K HN 0.415 nan 8.250 nan 0.000 0.472 278 Q N -0.265 119.477 119.800 -0.096 0.000 2.226 278 Q HA -0.067 4.273 4.340 0.000 0.000 0.204 278 Q C 1.851 177.780 176.000 -0.119 0.000 0.975 278 Q CA 0.963 56.734 55.803 -0.054 0.000 0.866 278 Q CB -0.070 28.718 28.738 0.084 0.000 0.915 278 Q HN 0.223 nan 8.270 nan 0.000 0.440 279 M N 0.589 120.128 119.600 -0.102 0.000 2.175 279 M HA -0.120 4.360 4.480 0.000 0.000 0.264 279 M C 1.244 177.430 176.300 -0.190 0.000 1.063 279 M CA 1.248 56.480 55.300 -0.113 0.000 1.119 279 M CB -0.763 31.791 32.600 -0.076 0.000 1.377 279 M HN 0.110 nan 8.290 nan 0.000 0.415 280 D N 0.567 120.843 120.400 -0.205 0.000 2.077 280 D HA -0.089 4.551 4.640 0.000 0.000 0.196 280 D C 2.317 178.397 176.300 -0.368 0.000 0.986 280 D CA 1.138 55.007 54.000 -0.219 0.000 0.829 280 D CB -0.502 40.199 40.800 -0.167 0.000 0.983 280 D HN 0.146 nan 8.370 nan 0.000 0.453 281 V N 1.090 120.666 119.914 -0.564 0.000 2.380 281 V HA -0.303 3.817 4.120 0.000 0.000 0.251 281 V C 2.770 178.253 176.094 -1.018 0.000 1.063 281 V CA 1.590 63.275 62.300 -1.026 0.000 1.055 281 V CB -0.759 30.404 31.823 -1.101 0.000 0.657 281 V HN 0.360 nan 8.190 nan 0.000 0.455 282 C N 0.311 119.072 119.300 -0.899 0.000 2.413 282 C HA -0.149 4.311 4.460 0.000 0.000 0.276 282 C C 3.089 177.848 174.990 -0.384 0.000 1.248 282 C CA 0.966 59.542 59.018 -0.736 0.000 1.742 282 C CB -1.279 26.297 27.740 -0.273 0.000 2.017 282 C HN 0.602 nan 8.230 nan 0.000 0.481 283 A N -0.006 122.645 122.820 -0.282 0.000 1.851 283 A HA -0.228 4.092 4.320 0.000 0.000 0.216 283 A C 2.132 179.630 177.584 -0.144 0.000 1.195 283 A CA 2.232 54.170 52.037 -0.164 0.000 0.622 283 A CB -1.139 17.785 19.000 -0.126 0.000 0.831 283 A HN 0.722 nan 8.150 nan 0.000 0.444 284 D N -0.072 120.228 120.400 -0.167 0.000 2.106 284 D HA -0.147 4.493 4.640 0.000 0.000 0.191 284 D C 2.019 178.282 176.300 -0.063 0.000 0.997 284 D CA 1.994 55.953 54.000 -0.068 0.000 0.834 284 D CB -0.228 40.593 40.800 0.034 0.000 0.956 284 D HN 0.173 nan 8.370 nan 0.000 0.448 285 V N 0.570 120.388 119.914 -0.160 0.000 2.392 285 V HA -0.277 3.843 4.120 0.000 0.000 0.249 285 V C 2.962 179.041 176.094 -0.023 0.000 1.059 285 V CA 1.505 63.762 62.300 -0.071 0.000 1.051 285 V CB -0.629 31.127 31.823 -0.112 0.000 0.658 285 V HN 0.381 nan 8.190 nan 0.000 0.455 286 C N -0.415 118.851 119.300 -0.057 0.000 2.440 286 C HA -0.145 4.315 4.460 0.000 0.000 0.278 286 C C 3.351 178.333 174.990 -0.014 0.000 1.295 286 C CA 1.356 60.361 59.018 -0.022 0.000 1.738 286 C CB -1.231 26.488 27.740 -0.036 0.000 1.987 286 C HN 0.726 nan 8.230 nan 0.000 0.492 287 Q N 0.165 119.953 119.800 -0.021 0.000 2.050 287 Q HA -0.257 4.083 4.340 0.000 0.000 0.202 287 Q C 1.807 177.810 176.000 0.006 0.000 0.980 287 Q CA 2.015 57.813 55.803 -0.008 0.000 0.840 287 Q CB -0.750 27.984 28.738 -0.007 0.000 0.898 287 Q HN 0.838 nan 8.270 nan 0.000 0.424 288 Q N -0.248 119.561 119.800 0.015 0.000 2.050 288 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 288 Q C 2.315 178.329 176.000 0.023 0.000 0.980 288 Q CA 1.555 57.374 55.803 0.026 0.000 0.840 288 Q CB -0.290 28.475 28.738 0.044 0.000 0.898 288 Q HN 0.744 nan 8.270 nan 0.000 0.424 289 I N 0.694 121.278 120.570 0.023 0.000 2.226 289 I HA -0.255 3.915 4.170 0.000 0.000 0.245 289 I C 2.446 178.570 176.117 0.012 0.000 1.100 289 I CA 0.949 62.261 61.300 0.021 0.000 1.374 289 I CB -0.463 37.552 38.000 0.024 0.000 1.057 289 I HN 0.154 nan 8.210 nan 0.000 0.413 290 A N 0.965 123.790 122.820 0.008 0.000 1.972 290 A HA -0.103 4.217 4.320 0.000 0.000 0.219 290 A C 2.387 179.974 177.584 0.005 0.000 1.169 290 A CA 1.759 53.798 52.037 0.004 0.000 0.635 290 A CB -1.284 17.716 19.000 -0.001 0.000 0.810 290 A HN 0.476 nan 8.150 nan 0.000 0.446 291 G N -1.798 107.007 108.800 0.007 0.000 2.509 291 G HA2 0.291 4.251 3.960 0.000 0.000 0.218 291 G HA3 0.291 4.251 3.960 0.000 0.000 0.218 291 G C 1.108 176.013 174.900 0.008 0.000 1.124 291 G CA 0.827 45.931 45.100 0.007 0.000 0.776 291 G HN 1.698 nan 8.290 nan 0.000 0.547 292 G N -0.554 108.252 108.800 0.010 0.000 2.183 292 G HA2 -0.171 3.789 3.960 0.000 0.000 0.168 292 G HA3 -0.171 3.789 3.960 0.000 0.000 0.168 292 G C 0.010 174.917 174.900 0.012 0.000 1.008 292 G CA 0.196 45.301 45.100 0.009 0.000 0.677 292 G HN 0.525 nan 8.290 nan 0.000 0.498 293 E N 1.256 121.466 120.200 0.017 0.000 2.161 293 E HA 0.557 4.907 4.350 0.000 0.000 0.263 293 E C 1.375 177.986 176.600 0.019 0.000 1.185 293 E CA 0.960 57.373 56.400 0.021 0.000 0.938 293 E CB 0.347 30.065 29.700 0.030 0.000 1.023 293 E HN 0.597 nan 8.360 nan 0.000 0.433 294 K N 3.413 123.822 120.400 0.016 0.000 2.487 294 K HA 0.244 4.564 4.320 0.000 0.000 0.192 294 K C 1.549 178.156 176.600 0.012 0.000 1.027 294 K CA 0.890 57.184 56.287 0.011 0.000 1.054 294 K CB -0.099 32.405 32.500 0.008 0.000 0.824 294 K HN 0.571 nan 8.250 nan 0.000 0.510 295 A N 0.791 123.623 122.820 0.020 0.000 1.898 295 A HA 0.253 4.573 4.320 0.000 0.000 0.214 295 A C 1.215 178.812 177.584 0.023 0.000 1.183 295 A CA 0.301 52.353 52.037 0.025 0.000 0.622 295 A CB -0.053 18.969 19.000 0.036 0.000 0.824 295 A HN 0.487 nan 8.150 nan 0.000 0.444 296 I N 2.081 122.669 120.570 0.031 0.000 2.705 296 I HA -0.072 4.098 4.170 0.000 0.000 0.291 296 I C 0.847 176.962 176.117 -0.002 0.000 1.146 296 I CA -0.061 61.259 61.300 0.032 0.000 1.383 296 I CB 0.377 38.411 38.000 0.057 0.000 1.454 296 I HN 0.465 nan 8.210 nan 0.000 0.581 297 I N 2.508 123.056 120.570 -0.037 0.000 3.728 297 I HA 0.470 4.640 4.170 0.000 0.000 0.307 297 I C 0.879 176.929 176.117 -0.111 0.000 1.276 297 I CA 0.004 61.260 61.300 -0.073 0.000 1.285 297 I CB -0.277 37.665 38.000 -0.097 0.000 1.038 297 I HN 0.426 nan 8.210 nan 0.000 0.445 298 G N 0.101 108.834 108.800 -0.111 0.000 2.576 298 G HA2 0.638 4.598 3.960 0.000 0.000 0.290 298 G HA3 0.638 4.598 3.960 0.000 0.000 0.290 298 G C -1.476 173.351 174.900 -0.122 0.000 1.442 298 G CA -0.074 44.937 45.100 -0.149 0.000 0.792 298 G HN 0.474 nan 8.290 nan 0.000 0.491 299 V N -2.391 117.398 119.914 -0.209 0.000 3.159 299 V HA 0.924 5.044 4.120 0.000 0.000 0.308 299 V C -0.487 175.358 176.094 -0.415 0.000 1.190 299 V CA -1.131 60.976 62.300 -0.321 0.000 1.037 299 V CB 2.011 33.539 31.823 -0.491 0.000 1.060 299 V HN 1.195 nan 8.190 nan 0.000 0.437 300 M N 2.689 121.994 119.600 -0.491 0.000 2.326 300 M HA 0.840 5.320 4.480 0.000 0.000 0.292 300 M C -2.277 173.760 176.300 -0.440 0.000 1.081 300 M CA -0.441 54.646 55.300 -0.355 0.000 0.919 300 M CB 2.070 34.590 32.600 -0.134 0.000 1.634 300 M HN 0.680 nan 8.290 nan 0.000 0.451 301 V N 3.686 123.397 119.914 -0.337 0.000 2.709 301 V HA 0.429 4.549 4.120 0.000 0.000 0.308 301 V C -0.842 175.158 176.094 -0.156 0.000 1.062 301 V CA -0.721 61.431 62.300 -0.247 0.000 0.901 301 V CB 2.225 33.909 31.823 -0.233 0.000 1.003 301 V HN 0.838 nan 8.190 nan 0.000 0.425 302 E N 2.844 122.970 120.200 -0.122 0.000 2.046 302 E HA 0.524 4.874 4.350 0.000 0.000 0.279 302 E C -0.301 176.267 176.600 -0.054 0.000 0.989 302 E CA -0.098 56.224 56.400 -0.130 0.000 0.798 302 E CB 1.470 31.069 29.700 -0.167 0.000 1.086 302 E HN 0.813 nan 8.360 nan 0.000 0.399 303 S N 2.930 118.610 115.700 -0.035 0.000 2.704 303 S HA 0.592 5.062 4.470 0.000 0.000 0.296 303 S C -0.681 174.012 174.600 0.155 0.000 1.138 303 S CA -0.751 57.508 58.200 0.099 0.000 0.875 303 S CB 2.431 65.739 63.200 0.180 0.000 1.151 303 S HN 0.518 nan 8.310 nan 0.000 0.500 304 H N -0.903 118.328 119.070 0.268 0.000 2.905 304 H HA 0.473 5.029 4.556 0.000 0.000 0.280 304 H C 0.467 176.026 175.328 0.384 0.000 1.445 304 H CA -0.539 55.689 56.048 0.300 0.000 1.165 304 H CB 0.872 30.665 29.762 0.051 0.000 1.857 304 H HN 0.581 nan 8.280 nan 0.000 0.567 305 L N 0.151 121.740 121.223 0.609 0.000 2.044 305 L HA 0.058 4.398 4.340 0.000 0.000 0.205 305 L C 0.425 177.416 176.870 0.203 0.000 1.075 305 L CA 0.983 56.020 54.840 0.327 0.000 0.747 305 L CB 0.059 42.227 42.059 0.182 0.000 0.903 305 L HN 0.033 nan 8.230 nan 0.000 0.435 306 V N 0.593 120.547 119.914 0.067 0.000 2.448 306 V HA 0.140 4.260 4.120 0.000 0.000 0.295 306 V C 0.162 176.212 176.094 -0.074 0.000 1.025 306 V CA -1.046 61.254 62.300 -0.001 0.000 0.859 306 V CB 1.539 33.333 31.823 -0.048 0.000 0.988 306 V HN 0.291 nan 8.190 nan 0.000 0.431 307 E N 4.095 124.239 120.200 -0.093 0.000 2.435 307 E HA 0.465 4.815 4.350 0.000 0.000 0.256 307 E C 0.578 176.905 176.600 -0.454 0.000 1.245 307 E CA 0.342 56.564 56.400 -0.297 0.000 0.989 307 E CB 0.450 30.004 29.700 -0.243 0.000 0.983 307 E HN 1.269 nan 8.360 nan 0.000 0.480 308 G N 0.695 108.917 108.800 -0.963 0.000 2.632 308 G HA2 -0.174 3.786 3.960 0.000 0.000 0.224 308 G HA3 -0.174 3.786 3.960 0.000 0.000 0.224 308 G C -0.928 173.738 174.900 -0.391 0.000 1.341 308 G CA -0.128 44.551 45.100 -0.701 0.000 0.880 308 G HN 1.252 nan 8.290 nan 0.000 0.566 309 N N -0.498 118.080 118.700 -0.203 0.000 2.710 309 N HA 0.556 5.296 4.740 0.000 0.000 0.257 309 N C -0.707 174.744 175.510 -0.098 0.000 1.327 309 N CA -0.072 52.898 53.050 -0.134 0.000 0.861 309 N CB 1.733 40.173 38.487 -0.078 0.000 1.532 309 N HN 1.371 nan 8.380 nan 0.000 0.499 310 Q N -0.669 119.065 119.800 -0.110 0.000 2.484 310 Q HA 0.710 5.050 4.340 0.000 0.000 0.285 310 Q C -1.288 174.646 176.000 -0.111 0.000 1.097 310 Q CA -0.911 54.833 55.803 -0.098 0.000 0.802 310 Q CB 1.937 30.611 28.738 -0.105 0.000 1.444 310 Q HN 0.729 nan 8.270 nan 0.000 0.429 311 S N 0.547 116.192 115.700 -0.092 0.000 2.600 311 S HA 0.706 5.176 4.470 0.000 0.000 0.300 311 S C -0.726 173.808 174.600 -0.109 0.000 1.087 311 S CA -0.668 57.476 58.200 -0.094 0.000 0.965 311 S CB 1.218 64.388 63.200 -0.051 0.000 1.089 311 S HN 0.472 nan 8.310 nan 0.000 0.496 317 P HA 0.104 nan 4.420 nan 0.000 0.266 317 P C -0.538 176.750 177.300 -0.019 0.000 1.193 317 P CA -0.290 62.799 63.100 -0.018 0.000 0.770 317 P CB 0.414 32.107 31.700 -0.012 0.000 0.836 318 L N 1.338 122.556 121.223 -0.009 0.000 2.334 318 L HA 0.575 4.915 4.340 0.000 0.000 0.272 318 L C 0.786 177.666 176.870 0.017 0.000 1.020 318 L CA -1.357 53.478 54.840 -0.008 0.000 0.812 318 L CB 0.524 42.580 42.059 -0.005 0.000 1.264 318 L HN 0.530 nan 8.230 nan 0.000 0.439 319 A N 1.236 124.057 122.820 0.002 0.000 2.425 319 A HA 0.210 4.530 4.320 0.000 0.000 0.242 319 A C -0.743 176.873 177.584 0.054 0.000 1.077 319 A CA 0.058 52.108 52.037 0.021 0.000 0.781 319 A CB -0.237 18.755 19.000 -0.013 0.000 1.020 319 A HN 0.592 nan 8.150 nan 0.000 0.494 320 Y N 0.740 121.007 120.300 -0.054 0.000 2.301 320 Y HA 0.425 4.975 4.550 0.000 0.000 0.325 320 Y C 1.345 177.179 175.900 -0.110 0.000 1.203 320 Y CA 0.519 58.580 58.100 -0.065 0.000 1.255 320 Y CB 0.813 39.241 38.460 -0.053 0.000 1.232 320 Y HN 1.409 nan 8.280 nan 0.000 0.501 321 G N 3.981 112.254 108.800 -0.879 0.000 2.269 321 G HA2 -0.356 3.604 3.960 0.000 0.000 0.277 321 G HA3 -0.356 3.604 3.960 0.000 0.000 0.277 321 G C 0.016 174.412 174.900 -0.840 0.000 1.008 321 G CA 0.663 45.247 45.100 -0.859 0.000 0.774 321 G HN 0.629 nan 8.290 nan 0.000 0.511 322 K N 0.459 120.539 120.400 -0.534 0.000 2.358 322 K HA 0.522 4.842 4.320 0.000 0.000 0.260 322 K C 0.687 177.116 176.600 -0.286 0.000 0.956 322 K CA -0.275 55.781 56.287 -0.385 0.000 0.834 322 K CB 1.121 33.498 32.500 -0.206 0.000 1.102 322 K HN 0.152 nan 8.250 nan 0.000 0.431 323 S N 3.248 118.827 115.700 -0.201 0.000 2.561 323 S HA -0.037 4.433 4.470 0.000 0.000 0.294 323 S C 1.147 175.644 174.600 -0.172 0.000 1.294 323 S CA -0.124 58.048 58.200 -0.048 0.000 1.055 323 S CB 0.118 63.332 63.200 0.023 0.000 0.819 323 S HN 0.598 nan 8.310 nan 0.000 0.503 324 I N 1.593 121.995 120.570 -0.280 0.000 4.018 324 I HA 0.235 4.405 4.170 0.000 0.000 0.337 324 I C 0.893 176.930 176.117 -0.133 0.000 1.327 324 I CA -0.188 60.912 61.300 -0.332 0.000 1.100 324 I CB -0.306 37.285 38.000 -0.680 0.000 1.025 324 I HN 0.654 nan 8.210 nan 0.000 0.396 325 T N -2.451 112.087 114.554 -0.027 0.000 1.594 325 T HA 0.289 4.639 4.350 0.000 0.000 0.179 325 T C 0.086 174.810 174.700 0.039 0.000 0.686 325 T CA -0.313 61.823 62.100 0.061 0.000 1.183 325 T CB -0.299 68.660 68.868 0.150 0.000 3.378 325 T HN -0.041 nan 8.240 nan 0.000 0.412 326 D N 2.218 122.651 120.400 0.055 0.000 2.414 326 D HA 0.529 5.169 4.640 0.000 0.000 0.242 326 D C 0.116 176.417 176.300 0.001 0.000 1.129 326 D CA 0.063 54.086 54.000 0.038 0.000 0.885 326 D CB 1.009 41.828 40.800 0.033 0.000 1.198 326 D HN 0.786 nan 8.370 nan 0.000 0.437 327 A N 1.895 124.723 122.820 0.013 0.000 2.462 327 A HA 0.353 4.673 4.320 0.000 0.000 0.243 327 A C 0.065 177.610 177.584 -0.064 0.000 1.076 327 A CA -0.265 51.741 52.037 -0.053 0.000 0.773 327 A CB 0.190 19.240 19.000 0.083 0.000 1.010 327 A HN 0.667 nan 8.150 nan 0.000 0.493 328 C N 1.055 120.223 119.300 -0.221 0.000 2.822 328 C HA 0.714 5.174 4.460 0.000 0.000 0.341 328 C C 0.414 175.274 174.990 -0.216 0.000 1.301 328 C CA -0.613 58.341 59.018 -0.107 0.000 1.706 328 C CB 0.984 28.714 27.740 -0.017 0.000 2.178 328 C HN 0.867 nan 8.230 nan 0.000 0.481 329 I N 0.797 121.392 120.570 0.041 0.000 2.713 329 I HA 0.695 4.865 4.170 0.000 0.000 0.300 329 I C 0.642 176.794 176.117 0.058 0.000 1.009 329 I CA 0.056 61.429 61.300 0.123 0.000 1.305 329 I CB 0.215 38.310 38.000 0.160 0.000 1.430 329 I HN 0.709 nan 8.210 nan 0.000 0.546 330 G N 2.390 111.229 108.800 0.065 0.000 2.588 330 G HA2 0.003 3.963 3.960 0.000 0.000 0.278 330 G HA3 0.003 3.963 3.960 0.000 0.000 0.278 330 G C 0.106 175.088 174.900 0.138 0.000 1.307 330 G CA -0.606 44.558 45.100 0.106 0.000 1.016 330 G HN 1.027 nan 8.290 nan 0.000 0.503 331 W N -0.409 120.906 121.300 0.024 0.000 2.436 331 W HA -0.054 4.606 4.660 0.000 0.000 0.284 331 W C 1.915 178.420 176.519 -0.023 0.000 1.225 331 W CA 1.400 58.730 57.345 -0.025 0.000 1.271 331 W CB 0.122 29.543 29.460 -0.064 0.000 1.114 331 W HN 0.861 nan 8.180 nan 0.000 0.559 332 E N 0.550 120.750 120.200 0.001 0.000 2.038 332 E HA -0.252 4.098 4.350 0.000 0.000 0.195 332 E C 1.720 178.218 176.600 -0.170 0.000 1.000 332 E CA 1.958 58.319 56.400 -0.066 0.000 0.803 332 E CB -0.315 29.402 29.700 0.028 0.000 0.750 332 E HN 0.110 nan 8.360 nan 0.000 0.448 333 D N -0.225 120.110 120.400 -0.109 0.000 2.149 333 D HA -0.137 4.504 4.640 0.000 0.000 0.198 333 D C 1.953 178.133 176.300 -0.199 0.000 0.990 333 D CA 1.509 55.448 54.000 -0.102 0.000 0.839 333 D CB -0.335 40.453 40.800 -0.019 0.000 0.948 333 D HN 0.237 nan 8.370 nan 0.000 0.460 334 T N 1.139 115.492 114.554 -0.335 0.000 2.652 334 T HA -0.189 4.161 4.350 0.000 0.000 0.267 334 T C 1.597 175.953 174.700 -0.574 0.000 1.039 334 T CA 1.455 63.260 62.100 -0.491 0.000 1.153 334 T CB -0.359 68.027 68.868 -0.804 0.000 0.863 334 T HN 0.217 nan 8.240 nan 0.000 0.428 335 D N 1.125 121.063 120.400 -0.770 0.000 2.104 335 D HA -0.143 4.497 4.640 0.000 0.000 0.194 335 D C 2.312 178.459 176.300 -0.254 0.000 0.994 335 D CA 1.519 55.217 54.000 -0.503 0.000 0.830 335 D CB -0.119 40.451 40.800 -0.384 0.000 0.959 335 D HN 0.382 nan 8.370 nan 0.000 0.452 336 A N 1.249 123.946 122.820 -0.204 0.000 1.855 336 A HA -0.116 4.204 4.320 0.000 0.000 0.215 336 A C 2.518 180.041 177.584 -0.102 0.000 1.191 336 A CA 1.400 53.366 52.037 -0.119 0.000 0.613 336 A CB -1.045 17.900 19.000 -0.090 0.000 0.829 336 A HN 0.410 nan 8.150 nan 0.000 0.442 337 L N -0.312 120.845 121.223 -0.111 0.000 2.013 337 L HA -0.200 4.140 4.340 0.000 0.000 0.212 337 L C 2.358 179.193 176.870 -0.058 0.000 1.073 337 L CA 1.880 56.682 54.840 -0.062 0.000 0.753 337 L CB -0.307 41.726 42.059 -0.044 0.000 0.890 337 L HN 0.418 nan 8.230 nan 0.000 0.432 338 L N -0.538 120.616 121.223 -0.114 0.000 2.127 338 L HA -0.216 4.124 4.340 0.000 0.000 0.211 338 L C 2.819 179.650 176.870 -0.065 0.000 1.089 338 L CA 1.447 56.228 54.840 -0.098 0.000 0.757 338 L CB -0.441 41.531 42.059 -0.144 0.000 0.899 338 L HN 0.293 nan 8.230 nan 0.000 0.434 339 R N -0.866 119.593 120.500 -0.068 0.000 2.093 339 R HA -0.092 4.248 4.340 0.000 0.000 0.224 339 R C 2.272 178.553 176.300 -0.032 0.000 1.101 339 R CA 0.704 56.777 56.100 -0.045 0.000 0.979 339 R CB -0.191 30.081 30.300 -0.047 0.000 0.877 339 R HN 0.433 nan 8.270 nan 0.000 0.441 340 Q N 0.666 120.447 119.800 -0.033 0.000 2.096 340 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 340 Q C 2.159 178.154 176.000 -0.009 0.000 0.982 340 Q CA 1.361 57.150 55.803 -0.023 0.000 0.850 340 Q CB -0.079 28.643 28.738 -0.026 0.000 0.901 340 Q HN 0.363 nan 8.270 nan 0.000 0.422 341 L N -0.294 120.930 121.223 0.002 0.000 2.072 341 L HA -0.122 4.218 4.340 0.000 0.000 0.205 341 L C 2.536 179.406 176.870 0.000 0.000 1.079 341 L CA 0.863 55.713 54.840 0.016 0.000 0.752 341 L CB -0.639 41.436 42.059 0.027 0.000 0.906 341 L HN 0.167 nan 8.230 nan 0.000 0.436 342 A N 0.409 123.222 122.820 -0.012 0.000 1.902 342 A HA -0.212 4.108 4.320 0.000 0.000 0.217 342 A C 2.115 179.694 177.584 -0.009 0.000 1.181 342 A CA 1.855 53.884 52.037 -0.013 0.000 0.623 342 A CB -0.585 18.405 19.000 -0.017 0.000 0.818 342 A HN 0.439 nan 8.150 nan 0.000 0.443 343 N N 0.505 119.199 118.700 -0.010 0.000 2.058 343 N HA -0.156 4.584 4.740 0.000 0.000 0.191 343 N C 2.013 177.519 175.510 -0.005 0.000 1.037 343 N CA 1.689 54.734 53.050 -0.008 0.000 0.848 343 N CB -0.699 37.782 38.487 -0.011 0.000 1.021 343 N HN 0.451 nan 8.380 nan 0.000 0.422 344 A N 1.205 124.023 122.820 -0.004 0.000 1.927 344 A HA -0.156 4.164 4.320 0.000 0.000 0.220 344 A C 2.567 180.152 177.584 0.002 0.000 1.185 344 A CA 1.825 53.861 52.037 -0.000 0.000 0.639 344 A CB -0.923 18.080 19.000 0.005 0.000 0.820 344 A HN 0.143 nan 8.150 nan 0.000 0.451 345 V N 0.093 120.007 119.914 0.001 0.000 2.295 345 V HA -0.249 3.871 4.120 0.000 0.000 0.246 345 V C 3.134 179.227 176.094 -0.001 0.000 1.049 345 V CA 2.842 65.142 62.300 -0.001 0.000 1.024 345 V CB -1.481 30.339 31.823 -0.004 0.000 0.648 345 V HN 0.758 nan 8.190 nan 0.000 0.447 346 K N 0.366 120.765 120.400 -0.002 0.000 2.063 346 K HA -0.115 4.205 4.320 0.000 0.000 0.208 346 K C 2.294 178.893 176.600 -0.001 0.000 1.048 346 K CA 2.080 58.366 56.287 -0.002 0.000 0.928 346 K CB -1.307 31.192 32.500 -0.003 0.000 0.713 346 K HN 0.614 nan 8.250 nan 0.000 0.442 347 A N 0.963 123.782 122.820 -0.001 0.000 1.858 347 A HA -0.175 4.145 4.320 0.000 0.000 0.216 347 A C 2.363 179.947 177.584 0.001 0.000 1.190 347 A CA 2.094 54.130 52.037 -0.001 0.000 0.617 347 A CB -0.546 18.453 19.000 -0.001 0.000 0.827 347 A HN 0.599 nan 8.150 nan 0.000 0.443 348 R N -0.267 120.234 120.500 0.002 0.000 2.139 348 R HA -0.140 4.200 4.340 0.000 0.000 0.243 348 R C 1.585 177.886 176.300 0.002 0.000 1.145 348 R CA 1.234 57.336 56.100 0.003 0.000 0.976 348 R CB -0.206 30.097 30.300 0.005 0.000 0.866 348 R HN 0.575 nan 8.270 nan 0.000 0.449 349 R N 0.000 120.501 120.500 0.001 0.000 2.786 349 R HA 0.000 4.340 4.340 0.000 0.000 0.208 349 R CA 0.000 56.101 56.100 0.001 0.000 0.921 349 R CB 0.000 30.300 30.300 0.000 0.000 0.687 349 R HN 0.000 nan 8.270 nan 0.000 0.535