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 2r7a_1_A DATA FIRST_RESID 23 DATA SEQUENCE AERIVVAGGS LTELIYAMGA GERVVGVDET TSYPPETAKL PHIGYWKQLS DATA SEQUENCE SEGILSLRPD SVITWQDAGP QIVLDQLRAQ KVNVVTLPRV PATLEQMYAN DATA SEQUENCE IRQLAKTLQV PEQGDALVTQ INQRLERVQQ NVAAKKAPVK AMFILSAGGS DATA SEQUENCE APQVAGKGSV ADAILSLAGA ENVATHQQYK SYSAESLIAA NPEVIVVTSQ DATA SEQUENCE MVDGDINRLR SIAGITHTAA WKNQRIITVD QNLILGMGPR IADVVESLHQ DATA SEQUENCE QLWPQ 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.557 177.584 -0.045 0.000 1.274 23 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 23 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 24 E N 0.370 120.546 120.200 -0.039 0.000 2.099 24 E HA 0.114 4.460 4.350 -0.008 0.000 0.191 24 E C 0.425 176.999 176.600 -0.043 0.000 0.962 24 E CA 0.101 56.477 56.400 -0.039 0.000 0.826 24 E CB 0.282 29.963 29.700 -0.030 0.000 0.788 24 E HN 0.489 nan 8.360 nan 0.000 0.461 25 R N 1.099 121.577 120.500 -0.037 0.000 2.288 25 R HA 0.478 4.814 4.340 -0.008 0.000 0.326 25 R C -0.775 175.502 176.300 -0.039 0.000 0.959 25 R CA -0.293 55.786 56.100 -0.035 0.000 0.834 25 R CB 1.539 31.825 30.300 -0.024 0.000 1.157 25 R HN 0.105 nan 8.270 nan 0.000 0.470 26 I N 2.677 123.218 120.570 -0.048 0.000 2.474 26 I HA 0.378 4.544 4.170 -0.008 0.000 0.294 26 I C -0.356 175.733 176.117 -0.046 0.000 1.005 26 I CA -1.239 60.029 61.300 -0.053 0.000 1.113 26 I CB 2.283 40.240 38.000 -0.072 0.000 1.289 26 I HN 0.175 nan 8.210 nan 0.000 0.436 27 V N 6.661 126.548 119.914 -0.045 0.000 2.417 27 V HA 0.410 4.525 4.120 -0.008 0.000 0.291 27 V C -0.221 175.836 176.094 -0.062 0.000 1.024 27 V CA -0.585 61.690 62.300 -0.042 0.000 0.861 27 V CB 2.093 33.900 31.823 -0.028 0.000 0.985 27 V HN 0.408 nan 8.190 nan 0.000 0.436 28 V N 3.993 123.865 119.914 -0.069 0.000 2.448 28 V HA 0.770 4.885 4.120 -0.008 0.000 0.295 28 V C 0.245 176.275 176.094 -0.108 0.000 1.025 28 V CA -0.637 61.600 62.300 -0.106 0.000 0.859 28 V CB 1.670 33.434 31.823 -0.098 0.000 0.988 28 V HN 0.930 nan 8.190 nan 0.000 0.431 29 A N 3.534 126.267 122.820 -0.145 0.000 2.399 29 A HA 0.870 5.186 4.320 -0.008 0.000 0.327 29 A C 0.358 177.782 177.584 -0.267 0.000 1.367 29 A CA 0.049 52.031 52.037 -0.091 0.000 0.842 29 A CB 0.468 19.475 19.000 0.011 0.000 1.142 29 A HN 1.768 nan 8.150 nan 0.000 0.495 30 G N 0.916 109.576 108.800 -0.234 0.000 2.141 30 G HA2 0.438 4.393 3.960 -0.008 0.000 0.177 30 G HA3 0.438 4.393 3.960 -0.008 0.000 0.177 30 G C 0.631 175.442 174.900 -0.148 0.000 1.510 30 G CA 0.004 44.883 45.100 -0.369 0.000 1.082 30 G HN 1.327 nan 8.290 nan 0.000 0.622 31 G N 1.829 110.640 108.800 0.018 0.000 2.599 31 G HA2 -0.198 3.758 3.960 -0.008 0.000 0.219 31 G HA3 -0.198 3.758 3.960 -0.008 0.000 0.219 31 G C 2.327 177.263 174.900 0.059 0.000 1.193 31 G CA 2.417 47.559 45.100 0.069 0.000 0.778 31 G HN 1.911 nan 8.290 nan 0.000 0.589 32 S N 0.341 116.098 115.700 0.096 0.000 2.447 32 S HA 0.100 4.565 4.470 -0.008 0.000 0.233 32 S C 2.313 176.935 174.600 0.037 0.000 1.006 32 S CA 1.028 59.290 58.200 0.104 0.000 0.957 32 S CB -0.240 63.063 63.200 0.171 0.000 0.773 32 S HN 0.322 nan 8.310 nan 0.000 0.507 33 L N 1.139 122.304 121.223 -0.097 0.000 2.072 33 L HA -0.063 4.272 4.340 -0.008 0.000 0.205 33 L C 2.918 179.730 176.870 -0.097 0.000 1.079 33 L CA 1.506 56.211 54.840 -0.225 0.000 0.752 33 L CB -1.218 40.512 42.059 -0.547 0.000 0.906 33 L HN 0.349 nan 8.230 nan 0.000 0.436 34 T N -0.751 113.771 114.554 -0.054 0.000 2.746 34 T HA -0.191 4.155 4.350 -0.008 0.000 0.267 34 T C 1.717 176.506 174.700 0.148 0.000 1.039 34 T CA 1.289 63.420 62.100 0.052 0.000 1.142 34 T CB -0.148 68.735 68.868 0.024 0.000 0.866 34 T HN 0.374 nan 8.240 nan 0.000 0.444 35 E N 0.718 120.977 120.200 0.098 0.000 2.077 35 E HA -0.060 4.285 4.350 -0.008 0.000 0.193 35 E C 2.263 178.951 176.600 0.147 0.000 0.989 35 E CA 0.847 57.330 56.400 0.138 0.000 0.800 35 E CB -0.299 29.494 29.700 0.156 0.000 0.746 35 E HN 0.426 nan 8.360 nan 0.000 0.452 36 L N 0.725 122.004 121.223 0.094 0.000 2.046 36 L HA -0.206 4.129 4.340 -0.008 0.000 0.208 36 L C 2.494 179.398 176.870 0.058 0.000 1.077 36 L CA 0.962 55.843 54.840 0.069 0.000 0.747 36 L CB -0.364 41.715 42.059 0.034 0.000 0.896 36 L HN 0.168 nan 8.230 nan 0.000 0.432 37 I N -1.521 119.078 120.570 0.048 0.000 2.226 37 I HA -0.333 3.833 4.170 -0.008 0.000 0.245 37 I C 2.370 178.475 176.117 -0.021 0.000 1.100 37 I CA 1.577 62.872 61.300 -0.008 0.000 1.374 37 I CB -0.265 37.709 38.000 -0.043 0.000 1.057 37 I HN 0.164 nan 8.210 nan 0.000 0.413 38 Y N 0.432 120.714 120.300 -0.031 0.000 2.263 38 Y HA -0.099 4.447 4.550 -0.006 0.000 0.292 38 Y C 2.564 178.455 175.900 -0.015 0.000 1.130 38 Y CA 1.155 59.236 58.100 -0.031 0.000 1.179 38 Y CB -0.502 37.931 38.460 -0.046 0.000 0.998 38 Y HN 0.097 nan 8.280 nan 0.000 0.532 39 A N -0.571 122.342 122.820 0.155 0.000 2.067 39 A HA -0.122 4.193 4.320 -0.008 0.000 0.219 39 A C 1.924 179.538 177.584 0.049 0.000 1.158 39 A CA 1.224 53.321 52.037 0.099 0.000 0.661 39 A CB -0.614 18.445 19.000 0.099 0.000 0.801 39 A HN 0.434 nan 8.150 nan 0.000 0.452 40 M N -1.300 118.314 119.600 0.023 0.000 2.431 40 M HA 0.195 4.670 4.480 -0.008 0.000 0.237 40 M C 1.248 177.532 176.300 -0.028 0.000 1.130 40 M CA 0.671 55.968 55.300 -0.005 0.000 1.002 40 M CB 0.335 32.926 32.600 -0.015 0.000 1.524 40 M HN 0.587 nan 8.290 nan 0.000 0.482 41 G N 0.750 109.530 108.800 -0.034 0.000 2.143 41 G HA2 -0.260 3.695 3.960 -0.008 0.000 0.249 41 G HA3 -0.260 3.695 3.960 -0.008 0.000 0.249 41 G C 0.555 175.388 174.900 -0.112 0.000 0.981 41 G CA 0.295 45.360 45.100 -0.058 0.000 0.665 41 G HN 0.591 nan 8.290 nan 0.000 0.528 42 A N 0.258 122.982 122.820 -0.160 0.000 2.423 42 A HA 0.659 4.974 4.320 -0.008 0.000 0.246 42 A C 2.178 179.538 177.584 -0.374 0.000 1.278 42 A CA 1.355 53.269 52.037 -0.204 0.000 0.903 42 A CB -0.214 18.694 19.000 -0.154 0.000 0.997 42 A HN 1.451 nan 8.150 nan 0.000 0.510 43 G N 1.130 109.571 108.800 -0.599 0.000 2.527 43 G HA2 -0.224 3.732 3.960 -0.008 0.000 0.219 43 G HA3 -0.224 3.732 3.960 -0.008 0.000 0.219 43 G C 1.243 175.729 174.900 -0.689 0.000 1.117 43 G CA 1.036 45.330 45.100 -1.344 0.000 0.759 43 G HN 0.831 nan 8.290 nan 0.000 0.556 44 E N 0.636 120.631 120.200 -0.341 0.000 2.106 44 E HA -0.122 4.224 4.350 -0.008 0.000 0.192 44 E C 2.160 178.672 176.600 -0.146 0.000 0.984 44 E CA 0.539 56.834 56.400 -0.176 0.000 0.806 44 E CB -0.288 29.342 29.700 -0.117 0.000 0.750 44 E HN 0.421 nan 8.360 nan 0.000 0.458 45 R N 1.105 121.503 120.500 -0.170 0.000 2.313 45 R HA 0.152 4.487 4.340 -0.008 0.000 0.199 45 R C 0.019 176.256 176.300 -0.106 0.000 0.958 45 R CA 0.028 56.056 56.100 -0.119 0.000 1.047 45 R CB 0.291 30.525 30.300 -0.110 0.000 0.955 45 R HN 0.001 nan 8.270 nan 0.000 0.481 46 V N 2.314 122.148 119.914 -0.133 0.000 2.455 46 V HA 0.002 4.117 4.120 -0.008 0.000 0.273 46 V C 1.270 177.357 176.094 -0.013 0.000 1.045 46 V CA -0.044 62.217 62.300 -0.063 0.000 0.976 46 V CB 1.433 33.243 31.823 -0.022 0.000 0.993 46 V HN 0.120 nan 8.190 nan 0.000 0.475 47 V N 2.067 121.973 119.914 -0.014 0.000 3.621 47 V HA 0.665 4.780 4.120 -0.008 0.000 0.263 47 V C 0.709 176.802 176.094 -0.001 0.000 1.272 47 V CA 0.811 63.109 62.300 -0.003 0.000 1.080 47 V CB 0.294 32.112 31.823 -0.008 0.000 0.816 47 V HN 0.842 nan 8.190 nan 0.000 0.451 48 G N 0.047 108.837 108.800 -0.017 0.000 2.733 48 G HA2 0.646 4.602 3.960 -0.008 0.000 0.297 48 G HA3 0.646 4.602 3.960 -0.008 0.000 0.297 48 G C -1.336 173.519 174.900 -0.076 0.000 1.422 48 G CA 0.071 45.149 45.100 -0.037 0.000 0.942 48 G HN 1.091 nan 8.290 nan 0.000 0.510 49 V N -1.369 118.446 119.914 -0.165 0.000 3.167 49 V HA 0.877 4.992 4.120 -0.008 0.000 0.310 49 V C -0.687 175.296 176.094 -0.186 0.000 1.207 49 V CA -0.939 61.241 62.300 -0.199 0.000 1.059 49 V CB 2.017 33.667 31.823 -0.289 0.000 1.079 49 V HN 0.911 nan 8.190 nan 0.000 0.446 50 D N -0.385 119.968 120.400 -0.078 0.000 2.466 50 D HA 0.209 4.844 4.640 -0.008 0.000 0.262 50 D C 0.766 177.170 176.300 0.173 0.000 1.177 50 D CA 0.000 54.037 54.000 0.062 0.000 1.035 50 D CB 1.811 42.686 40.800 0.125 0.000 1.105 50 D HN 0.842 nan 8.370 nan 0.000 0.551 51 E N -0.856 119.508 120.200 0.273 0.000 2.160 51 E HA -0.202 4.144 4.350 -0.008 0.000 0.195 51 E C 1.532 178.332 176.600 0.332 0.000 0.991 51 E CA 1.726 58.327 56.400 0.335 0.000 0.810 51 E CB -0.097 29.791 29.700 0.314 0.000 0.742 51 E HN 0.652 nan 8.360 nan 0.000 0.466 52 T N -2.095 112.659 114.554 0.334 0.000 3.160 52 T HA 0.028 4.373 4.350 -0.008 0.000 0.257 52 T C 0.719 175.555 174.700 0.227 0.000 1.147 52 T CA 0.185 62.475 62.100 0.316 0.000 1.064 52 T CB 0.015 69.111 68.868 0.380 0.000 0.949 52 T HN -0.144 nan 8.240 nan 0.000 0.526 53 T N 2.913 117.584 114.554 0.196 0.000 2.749 53 T HA 0.438 4.783 4.350 -0.008 0.000 0.295 53 T C 0.827 175.649 174.700 0.204 0.000 0.936 53 T CA -0.159 62.021 62.100 0.135 0.000 1.060 53 T CB 1.102 69.974 68.868 0.007 0.000 0.904 53 T HN 0.482 nan 8.240 nan 0.000 0.500 54 S N 2.261 118.063 115.700 0.171 0.000 2.993 54 S HA 0.286 4.751 4.470 -0.008 0.000 0.257 54 S C -0.518 174.199 174.600 0.194 0.000 0.997 54 S CA -0.578 57.727 58.200 0.176 0.000 1.191 54 S CB 0.058 63.352 63.200 0.157 0.000 1.143 54 S HN 0.641 nan 8.310 nan 0.000 0.655 55 Y N 1.931 122.216 120.300 -0.025 0.000 2.558 55 Y HA 0.577 5.123 4.550 -0.007 0.000 0.333 55 Y C -3.006 172.783 175.900 -0.184 0.000 1.125 55 Y CA -1.427 56.626 58.100 -0.078 0.000 1.039 55 Y CB 1.969 40.407 38.460 -0.036 0.000 1.331 55 Y HN -0.038 nan 8.280 nan 0.000 0.456 56 P HA 0.258 nan 4.420 nan 0.000 0.277 56 P C -2.517 174.370 177.300 -0.688 0.000 1.276 56 P CA -1.147 61.155 63.100 -1.330 0.000 0.788 56 P CB 0.849 31.934 31.700 -1.025 0.000 1.114 57 P HA -0.177 nan 4.420 nan 0.000 0.216 57 P C 1.192 178.391 177.300 -0.168 0.000 1.150 57 P CA 1.714 64.679 63.100 -0.224 0.000 0.843 57 P CB -0.220 31.392 31.700 -0.146 0.000 0.787 58 E N -1.135 118.942 120.200 -0.206 0.000 2.267 58 E HA -0.153 4.192 4.350 -0.008 0.000 0.197 58 E C 1.797 178.346 176.600 -0.085 0.000 0.998 58 E CA 1.732 58.069 56.400 -0.105 0.000 0.830 58 E CB -1.224 28.456 29.700 -0.033 0.000 0.751 58 E HN 0.426 nan 8.360 nan 0.000 0.491 59 T N -2.250 112.192 114.554 -0.186 0.000 3.085 59 T HA 0.171 4.517 4.350 -0.008 0.000 0.263 59 T C 1.918 176.665 174.700 0.078 0.000 1.127 59 T CA 0.518 62.563 62.100 -0.091 0.000 1.103 59 T CB 0.011 68.761 68.868 -0.197 0.000 0.921 59 T HN 0.161 nan 8.240 nan 0.000 0.510 60 A N 2.935 125.791 122.820 0.059 0.000 2.019 60 A HA -0.049 4.266 4.320 -0.008 0.000 0.219 60 A C 2.290 179.935 177.584 0.102 0.000 1.164 60 A CA 1.447 53.545 52.037 0.102 0.000 0.644 60 A CB -0.551 18.467 19.000 0.029 0.000 0.805 60 A HN 0.807 nan 8.150 nan 0.000 0.449 61 K N -0.552 119.893 120.400 0.075 0.000 2.444 61 K HA 0.273 4.589 4.320 -0.008 0.000 0.193 61 K C 0.102 176.757 176.600 0.092 0.000 1.024 61 K CA -0.112 56.214 56.287 0.065 0.000 1.077 61 K CB -0.267 32.258 32.500 0.040 0.000 0.833 61 K HN 0.397 nan 8.250 nan 0.000 0.517 62 L N 2.108 123.409 121.223 0.130 0.000 2.399 62 L HA 0.342 4.677 4.340 -0.008 0.000 0.266 62 L C -2.259 174.734 176.870 0.205 0.000 1.114 62 L CA -2.672 52.236 54.840 0.113 0.000 0.804 62 L CB 0.542 42.628 42.059 0.045 0.000 1.146 62 L HN -0.138 nan 8.230 nan 0.000 0.451 63 P HA 0.104 nan 4.420 nan 0.000 0.271 63 P C -1.080 176.325 177.300 0.176 0.000 1.216 63 P CA 0.123 63.318 63.100 0.158 0.000 0.771 63 P CB 0.354 32.102 31.700 0.080 0.000 0.864 64 H N 2.668 121.761 119.070 0.038 0.000 2.457 64 H HA 0.320 4.872 4.556 -0.008 0.000 0.335 64 H C 0.292 175.651 175.328 0.053 0.000 1.115 64 H CA -0.858 55.219 56.048 0.049 0.000 1.219 64 H CB 1.356 31.151 29.762 0.056 0.000 1.471 64 H HN 0.218 nan 8.280 nan 0.000 0.491 65 I N 0.927 121.579 120.570 0.137 0.000 3.514 65 I HA 0.180 4.346 4.170 -0.008 0.000 0.300 65 I C 1.643 177.843 176.117 0.139 0.000 1.194 65 I CA -0.522 60.844 61.300 0.110 0.000 0.968 65 I CB 0.365 38.409 38.000 0.074 0.000 1.418 65 I HN 0.648 nan 8.210 nan 0.000 0.614 66 G N -0.292 108.580 108.800 0.121 0.000 2.590 66 G HA2 0.010 3.966 3.960 -0.008 0.000 0.276 66 G HA3 0.010 3.966 3.960 -0.008 0.000 0.276 66 G C -0.703 174.317 174.900 0.200 0.000 1.337 66 G CA 0.009 45.195 45.100 0.144 0.000 1.030 66 G HN 0.448 nan 8.290 nan 0.000 0.534 67 Y N 0.663 120.987 120.300 0.039 0.000 2.550 67 Y HA 0.076 4.621 4.550 -0.008 0.000 0.343 67 Y C 1.730 177.650 175.900 0.033 0.000 1.245 67 Y CA -0.740 57.364 58.100 0.006 0.000 1.462 67 Y CB 0.475 38.857 38.460 -0.130 0.000 1.340 67 Y HN 0.585 nan 8.280 nan 0.000 0.604 68 W N 3.468 124.568 121.300 -0.333 0.000 2.480 68 W HA -0.087 4.568 4.660 -0.009 0.000 0.257 68 W C 0.409 176.887 176.519 -0.069 0.000 1.235 68 W CA 1.047 58.288 57.345 -0.174 0.000 1.218 68 W CB -0.461 28.911 29.460 -0.147 0.000 1.131 68 W HN 0.540 nan 8.180 nan 0.000 0.606 69 K N 0.387 120.543 120.400 -0.407 0.000 2.352 69 K HA 0.049 4.364 4.320 -0.008 0.000 0.194 69 K C 0.902 177.497 176.600 -0.008 0.000 1.038 69 K CA 0.417 56.584 56.287 -0.200 0.000 1.023 69 K CB 0.166 32.463 32.500 -0.338 0.000 0.840 69 K HN 0.186 nan 8.250 nan 0.000 0.519 70 Q N 1.379 121.212 119.800 0.056 0.000 2.324 70 Q HA 0.186 4.521 4.340 -0.008 0.000 0.373 70 Q C -1.027 175.020 176.000 0.077 0.000 0.909 70 Q CA -0.450 55.394 55.803 0.068 0.000 1.135 70 Q CB 0.594 29.376 28.738 0.074 0.000 1.313 70 Q HN -0.009 nan 8.270 nan 0.000 0.417 71 L N 1.237 122.506 121.223 0.076 0.000 2.485 71 L HA 0.050 4.386 4.340 -0.008 0.000 0.275 71 L C 0.485 177.390 176.870 0.060 0.000 1.207 71 L CA 0.787 55.673 54.840 0.078 0.000 0.855 71 L CB 1.247 43.355 42.059 0.082 0.000 1.114 71 L HN 0.131 nan 8.230 nan 0.000 0.485 72 S N 0.707 116.441 115.700 0.057 0.000 2.448 72 S HA 0.255 4.721 4.470 -0.008 0.000 0.320 72 S C 1.164 175.787 174.600 0.038 0.000 1.071 72 S CA -0.136 58.091 58.200 0.045 0.000 1.113 72 S CB 0.637 63.864 63.200 0.046 0.000 0.972 72 S HN 0.753 nan 8.310 nan 0.000 0.465 73 S N 4.236 119.955 115.700 0.033 0.000 2.383 73 S HA -0.136 4.330 4.470 -0.008 0.000 0.229 73 S C 1.398 176.012 174.600 0.024 0.000 1.030 73 S CA 0.957 59.173 58.200 0.027 0.000 1.002 73 S CB -0.509 62.705 63.200 0.024 0.000 0.829 73 S HN 0.828 nan 8.310 nan 0.000 0.467 74 E N 1.504 121.718 120.200 0.024 0.000 2.047 74 E HA -0.053 4.292 4.350 -0.008 0.000 0.191 74 E C 2.423 179.038 176.600 0.024 0.000 0.987 74 E CA 1.065 57.478 56.400 0.021 0.000 0.799 74 E CB -0.835 28.878 29.700 0.021 0.000 0.752 74 E HN 0.699 nan 8.360 nan 0.000 0.449 75 G N 1.679 110.498 108.800 0.030 0.000 2.440 75 G HA2 -0.237 3.718 3.960 -0.008 0.000 0.218 75 G HA3 -0.237 3.718 3.960 -0.008 0.000 0.218 75 G C 1.690 176.607 174.900 0.030 0.000 1.154 75 G CA 0.669 45.790 45.100 0.035 0.000 0.767 75 G HN 0.120 nan 8.290 nan 0.000 0.552 76 I N 0.239 120.825 120.570 0.027 0.000 2.193 76 I HA -0.074 4.092 4.170 -0.008 0.000 0.240 76 I C 2.717 178.842 176.117 0.013 0.000 1.084 76 I CA 0.626 61.937 61.300 0.019 0.000 1.365 76 I CB -0.256 37.755 38.000 0.019 0.000 1.064 76 I HN 0.098 nan 8.210 nan 0.000 0.410 77 L N 0.621 121.852 121.223 0.014 0.000 2.127 77 L HA -0.205 4.130 4.340 -0.008 0.000 0.211 77 L C 2.746 179.622 176.870 0.010 0.000 1.089 77 L CA 1.634 56.480 54.840 0.010 0.000 0.757 77 L CB -0.760 41.306 42.059 0.011 0.000 0.899 77 L HN 0.395 nan 8.230 nan 0.000 0.434 78 S N -0.060 115.647 115.700 0.013 0.000 2.469 78 S HA -0.117 4.348 4.470 -0.008 0.000 0.238 78 S C 1.682 176.289 174.600 0.011 0.000 0.998 78 S CA 0.812 59.020 58.200 0.013 0.000 0.957 78 S CB -0.513 62.697 63.200 0.017 0.000 0.764 78 S HN 0.457 nan 8.310 nan 0.000 0.514 79 L N 0.243 121.472 121.223 0.010 0.000 2.591 79 L HA 0.304 4.640 4.340 -0.008 0.000 0.228 79 L C 0.416 177.287 176.870 0.002 0.000 1.133 79 L CA -0.271 54.573 54.840 0.007 0.000 0.880 79 L CB -0.534 41.530 42.059 0.007 0.000 1.033 79 L HN 0.197 nan 8.230 nan 0.000 0.450 80 R N -0.378 120.123 120.500 0.002 0.000 3.127 80 R HA -0.143 4.193 4.340 -0.008 0.000 0.247 80 R C -2.376 173.920 176.300 -0.006 0.000 0.896 80 R CA -0.168 55.931 56.100 -0.001 0.000 0.624 80 R CB -1.721 28.579 30.300 -0.001 0.000 1.154 80 R HN 0.272 nan 8.270 nan 0.000 0.474 81 P HA 0.119 nan 4.420 nan 0.000 0.286 81 P C -0.263 177.028 177.300 -0.015 0.000 1.261 81 P CA -0.383 62.709 63.100 -0.014 0.000 0.821 81 P CB 1.001 32.692 31.700 -0.015 0.000 1.013 82 D N -0.040 120.348 120.400 -0.020 0.000 2.240 82 D HA 0.002 4.637 4.640 -0.008 0.000 0.206 82 D C 0.690 176.977 176.300 -0.022 0.000 0.963 82 D CA 1.273 55.261 54.000 -0.020 0.000 0.863 82 D CB 0.353 41.139 40.800 -0.023 0.000 0.973 82 D HN 0.501 nan 8.370 nan 0.000 0.501 83 S N -0.604 115.079 115.700 -0.028 0.000 2.556 83 S HA 0.587 5.053 4.470 -0.008 0.000 0.271 83 S C -0.886 173.692 174.600 -0.038 0.000 1.135 83 S CA -0.881 57.300 58.200 -0.032 0.000 0.858 83 S CB 2.652 65.829 63.200 -0.039 0.000 1.114 83 S HN -0.167 nan 8.310 nan 0.000 0.468 84 V N 2.120 122.011 119.914 -0.039 0.000 2.540 84 V HA 0.568 4.683 4.120 -0.008 0.000 0.302 84 V C -0.810 175.243 176.094 -0.068 0.000 1.035 84 V CA -0.629 61.643 62.300 -0.046 0.000 0.873 84 V CB 1.456 33.263 31.823 -0.027 0.000 0.992 84 V HN 0.906 nan 8.190 nan 0.000 0.428 85 I N 4.010 124.519 120.570 -0.102 0.000 2.418 85 I HA 0.662 4.827 4.170 -0.008 0.000 0.287 85 I C -0.054 175.925 176.117 -0.231 0.000 1.008 85 I CA 0.082 61.289 61.300 -0.154 0.000 1.104 85 I CB 2.066 39.966 38.000 -0.166 0.000 1.264 85 I HN 0.727 nan 8.210 nan 0.000 0.438 86 T N 3.883 118.280 114.554 -0.262 0.000 2.665 86 T HA 0.414 4.759 4.350 -0.008 0.000 0.303 86 T C -1.789 172.700 174.700 -0.352 0.000 1.334 86 T CA -0.502 61.370 62.100 -0.380 0.000 1.011 86 T CB 0.715 69.494 68.868 -0.148 0.000 1.573 86 T HN 0.418 nan 8.240 nan 0.000 0.492 87 W N 1.504 122.705 121.300 -0.164 0.000 2.161 87 W HA 0.369 5.024 4.660 -0.008 0.000 0.344 87 W C 1.884 178.385 176.519 -0.032 0.000 1.262 87 W CA -0.515 56.726 57.345 -0.172 0.000 1.270 87 W CB 0.504 29.717 29.460 -0.412 0.000 1.126 87 W HN 0.705 nan 8.180 nan 0.000 0.598 88 Q N 0.749 120.724 119.800 0.292 0.000 2.224 88 Q HA -0.169 4.166 4.340 -0.008 0.000 0.203 88 Q C 1.131 177.255 176.000 0.206 0.000 0.970 88 Q CA 1.137 57.052 55.803 0.187 0.000 0.865 88 Q CB -0.108 28.712 28.738 0.136 0.000 0.922 88 Q HN 0.528 nan 8.270 nan 0.000 0.445 89 D N -0.281 120.282 120.400 0.272 0.000 2.336 89 D HA 0.141 4.777 4.640 -0.008 0.000 0.228 89 D C -0.055 176.525 176.300 0.467 0.000 1.120 89 D CA -0.122 54.064 54.000 0.311 0.000 0.839 89 D CB -0.038 40.939 40.800 0.295 0.000 0.932 89 D HN 0.036 nan 8.370 nan 0.000 0.509 90 A N -0.278 122.826 122.820 0.472 0.000 2.316 90 A HA 0.723 5.039 4.320 -0.008 0.000 0.284 90 A C 0.624 178.357 177.584 0.247 0.000 1.115 90 A CA 0.119 52.460 52.037 0.507 0.000 0.812 90 A CB 1.009 20.289 19.000 0.467 0.000 1.064 90 A HN 0.367 nan 8.150 nan 0.000 0.489 91 G N 0.170 109.072 108.800 0.171 0.000 2.634 91 G HA2 0.619 4.574 3.960 -0.008 0.000 0.309 91 G HA3 0.619 4.574 3.960 -0.008 0.000 0.309 91 G C -3.436 171.507 174.900 0.072 0.000 1.299 91 G CA -0.925 44.237 45.100 0.102 0.000 0.798 91 G HN 0.492 nan 8.290 nan 0.000 0.490 92 P HA 0.178 nan 4.420 nan 0.000 0.270 92 P C 0.359 177.691 177.300 0.053 0.000 1.223 92 P CA -0.082 63.046 63.100 0.047 0.000 0.785 92 P CB 1.039 32.760 31.700 0.035 0.000 0.923 93 Q N 2.648 122.478 119.800 0.050 0.000 2.096 93 Q HA -0.177 4.158 4.340 -0.008 0.000 0.204 93 Q C 1.677 177.701 176.000 0.039 0.000 0.982 93 Q CA 1.764 57.596 55.803 0.048 0.000 0.850 93 Q CB -1.202 27.562 28.738 0.043 0.000 0.901 93 Q HN 0.502 nan 8.270 nan 0.000 0.422 94 I N -0.578 120.012 120.570 0.033 0.000 2.335 94 I HA -0.252 3.913 4.170 -0.008 0.000 0.251 94 I C 1.537 177.671 176.117 0.028 0.000 1.129 94 I CA 1.006 62.322 61.300 0.027 0.000 1.402 94 I CB 0.001 38.016 38.000 0.023 0.000 1.069 94 I HN 0.153 nan 8.210 nan 0.000 0.424 95 V N 1.393 121.327 119.914 0.033 0.000 2.343 95 V HA -0.296 3.820 4.120 -0.008 0.000 0.247 95 V C 2.408 178.522 176.094 0.032 0.000 1.051 95 V CA 1.845 64.165 62.300 0.033 0.000 1.036 95 V CB -0.552 31.295 31.823 0.040 0.000 0.654 95 V HN 0.433 nan 8.190 nan 0.000 0.451 96 L N -0.124 121.122 121.223 0.038 0.000 2.083 96 L HA -0.183 4.153 4.340 -0.008 0.000 0.209 96 L C 2.333 179.219 176.870 0.026 0.000 1.083 96 L CA 1.490 56.351 54.840 0.035 0.000 0.752 96 L CB -0.827 41.258 42.059 0.044 0.000 0.899 96 L HN 0.359 nan 8.230 nan 0.000 0.433 97 D N -0.176 120.239 120.400 0.026 0.000 2.117 97 D HA -0.187 4.449 4.640 -0.008 0.000 0.198 97 D C 2.274 178.584 176.300 0.018 0.000 0.982 97 D CA 1.018 55.030 54.000 0.021 0.000 0.828 97 D CB -0.163 40.649 40.800 0.021 0.000 0.967 97 D HN 0.348 nan 8.370 nan 0.000 0.464 98 Q N -0.125 119.686 119.800 0.019 0.000 2.124 98 Q HA -0.049 4.286 4.340 -0.008 0.000 0.202 98 Q C 2.376 178.384 176.000 0.014 0.000 0.977 98 Q CA 0.688 56.501 55.803 0.016 0.000 0.850 98 Q CB -0.017 28.732 28.738 0.018 0.000 0.901 98 Q HN 0.321 nan 8.270 nan 0.000 0.429 99 L N -0.158 121.074 121.223 0.015 0.000 2.056 99 L HA -0.165 4.170 4.340 -0.008 0.000 0.207 99 L C 2.387 179.262 176.870 0.008 0.000 1.078 99 L CA 1.184 56.031 54.840 0.011 0.000 0.749 99 L CB -0.361 41.705 42.059 0.012 0.000 0.901 99 L HN 0.153 nan 8.230 nan 0.000 0.433 100 R N 0.232 120.738 120.500 0.010 0.000 2.096 100 R HA -0.108 4.227 4.340 -0.008 0.000 0.235 100 R C 2.459 178.763 176.300 0.007 0.000 1.127 100 R CA 1.241 57.346 56.100 0.007 0.000 0.968 100 R CB -0.565 29.741 30.300 0.010 0.000 0.861 100 R HN 0.330 nan 8.270 nan 0.000 0.440 101 A N 1.067 123.892 122.820 0.008 0.000 1.940 101 A HA -0.165 4.151 4.320 -0.008 0.000 0.219 101 A C 1.792 179.380 177.584 0.006 0.000 1.176 101 A CA 1.207 53.248 52.037 0.008 0.000 0.631 101 A CB -0.187 18.819 19.000 0.009 0.000 0.814 101 A HN 0.182 nan 8.150 nan 0.000 0.446 102 Q N -0.732 119.072 119.800 0.006 0.000 2.373 102 Q HA 0.031 4.367 4.340 -0.008 0.000 0.206 102 Q C -0.345 175.657 176.000 0.002 0.000 0.942 102 Q CA 0.227 56.033 55.803 0.004 0.000 0.953 102 Q CB 0.223 28.964 28.738 0.005 0.000 1.022 102 Q HN 0.506 nan 8.270 nan 0.000 0.502 103 K N -0.953 119.448 120.400 0.002 0.000 3.192 103 K HA -0.123 4.193 4.320 -0.008 0.000 0.278 103 K C -0.660 175.939 176.600 -0.002 0.000 1.164 103 K CA 0.231 56.518 56.287 -0.000 0.000 0.816 103 K CB -2.623 29.876 32.500 -0.001 0.000 1.256 103 K HN 0.052 nan 8.250 nan 0.000 0.497 104 V N 1.377 121.290 119.914 -0.002 0.000 2.465 104 V HA 0.159 4.275 4.120 -0.008 0.000 0.279 104 V C 1.084 177.174 176.094 -0.006 0.000 1.045 104 V CA -0.734 61.563 62.300 -0.005 0.000 0.938 104 V CB 1.552 33.373 31.823 -0.004 0.000 0.986 104 V HN 0.329 nan 8.190 nan 0.000 0.467 105 N N 3.758 122.452 118.700 -0.011 0.000 2.452 105 N HA 0.233 4.968 4.740 -0.008 0.000 0.266 105 N C -0.919 174.581 175.510 -0.017 0.000 1.175 105 N CA -0.413 52.629 53.050 -0.013 0.000 0.945 105 N CB 0.877 39.354 38.487 -0.017 0.000 1.063 105 N HN 0.449 nan 8.380 nan 0.000 0.472 106 V N 4.684 124.591 119.914 -0.012 0.000 2.328 106 V HA 0.232 4.347 4.120 -0.008 0.000 0.278 106 V C -0.012 176.072 176.094 -0.017 0.000 1.021 106 V CA -0.739 61.553 62.300 -0.014 0.000 0.838 106 V CB 1.304 33.127 31.823 -0.001 0.000 0.999 106 V HN 0.370 nan 8.190 nan 0.000 0.447 107 V N 4.838 124.731 119.914 -0.035 0.000 2.370 107 V HA 0.561 4.676 4.120 -0.008 0.000 0.279 107 V C 0.433 176.497 176.094 -0.051 0.000 1.029 107 V CA -0.319 61.957 62.300 -0.041 0.000 0.870 107 V CB 1.709 33.498 31.823 -0.057 0.000 0.984 107 V HN 0.991 nan 8.190 nan 0.000 0.451 108 T N 3.493 118.035 114.554 -0.021 0.000 2.829 108 T HA 0.850 5.195 4.350 -0.008 0.000 0.280 108 T C -0.942 173.773 174.700 0.026 0.000 0.999 108 T CA -0.717 61.382 62.100 -0.002 0.000 0.983 108 T CB 1.667 70.562 68.868 0.045 0.000 0.968 108 T HN 0.188 nan 8.240 nan 0.000 0.446 109 L N 2.965 124.224 121.223 0.060 0.000 2.354 109 L HA 0.619 4.954 4.340 -0.008 0.000 0.269 109 L C -2.621 174.429 176.870 0.300 0.000 1.005 109 L CA -2.455 52.469 54.840 0.141 0.000 0.819 109 L CB 1.611 43.724 42.059 0.090 0.000 1.311 109 L HN 0.440 nan 8.230 nan 0.000 0.423 110 P HA 0.224 nan 4.420 nan 0.000 0.271 110 P C -0.068 177.275 177.300 0.071 0.000 1.226 110 P CA -0.130 63.042 63.100 0.121 0.000 0.765 110 P CB 0.931 32.670 31.700 0.064 0.000 0.835 111 R N 3.252 123.661 120.500 -0.152 0.000 2.142 111 R HA 0.143 4.478 4.340 -0.008 0.000 0.204 111 R C 0.293 176.351 176.300 -0.404 0.000 1.059 111 R CA 0.725 56.433 56.100 -0.654 0.000 1.055 111 R CB 0.376 29.926 30.300 -1.250 0.000 0.976 111 R HN 0.419 nan 8.270 nan 0.000 0.483 112 V N -0.103 119.676 119.914 -0.225 0.000 3.001 112 V HA 0.622 4.738 4.120 -0.008 0.000 0.314 112 V C -2.562 173.490 176.094 -0.069 0.000 1.099 112 V CA -2.186 60.033 62.300 -0.136 0.000 0.989 112 V CB 1.511 33.279 31.823 -0.092 0.000 1.040 112 V HN 0.104 nan 8.190 nan 0.000 0.434 113 P HA 0.407 nan 4.420 nan 0.000 0.271 113 P C -0.297 176.950 177.300 -0.088 0.000 1.218 113 P CA 0.016 63.078 63.100 -0.063 0.000 0.780 113 P CB 1.126 32.799 31.700 -0.045 0.000 0.901 114 A N 2.431 125.191 122.820 -0.100 0.000 2.395 114 A HA 0.516 4.832 4.320 -0.008 0.000 0.286 114 A C 0.708 178.231 177.584 -0.102 0.000 1.193 114 A CA 0.054 52.021 52.037 -0.116 0.000 0.852 114 A CB -0.683 18.246 19.000 -0.119 0.000 1.118 114 A HN 0.701 nan 8.150 nan 0.000 0.524 115 T N -0.121 114.366 114.554 -0.112 0.000 2.883 115 T HA 0.521 4.867 4.350 -0.008 0.000 0.296 115 T C 0.814 175.401 174.700 -0.188 0.000 1.117 115 T CA -0.757 61.268 62.100 -0.123 0.000 1.006 115 T CB 0.837 69.645 68.868 -0.100 0.000 1.191 115 T HN 0.259 nan 8.240 nan 0.000 0.508 116 L N 0.363 121.435 121.223 -0.251 0.000 2.141 116 L HA -0.001 4.335 4.340 -0.008 0.000 0.209 116 L C 2.890 179.369 176.870 -0.653 0.000 1.094 116 L CA 1.573 56.111 54.840 -0.502 0.000 0.763 116 L CB -0.340 41.423 42.059 -0.494 0.000 0.908 116 L HN 0.921 nan 8.230 nan 0.000 0.437 117 E N -0.118 119.890 120.200 -0.320 0.000 2.051 117 E HA -0.320 4.026 4.350 -0.008 0.000 0.192 117 E C 2.118 178.661 176.600 -0.096 0.000 0.991 117 E CA 1.441 57.746 56.400 -0.158 0.000 0.799 117 E CB 0.110 29.778 29.700 -0.054 0.000 0.748 117 E HN 0.306 nan 8.360 nan 0.000 0.449 118 Q N 0.413 120.154 119.800 -0.097 0.000 2.167 118 Q HA -0.132 4.203 4.340 -0.008 0.000 0.202 118 Q C 2.034 178.026 176.000 -0.014 0.000 0.970 118 Q CA 1.617 57.398 55.803 -0.037 0.000 0.855 118 Q CB -0.217 28.496 28.738 -0.043 0.000 0.911 118 Q HN 0.372 nan 8.270 nan 0.000 0.438 119 M N -1.225 118.322 119.600 -0.089 0.000 2.132 119 M HA -0.191 4.284 4.480 -0.008 0.000 0.263 119 M C 1.337 177.705 176.300 0.113 0.000 1.065 119 M CA 1.597 56.885 55.300 -0.020 0.000 1.122 119 M CB -0.167 32.366 32.600 -0.112 0.000 1.365 119 M HN 0.387 nan 8.290 nan 0.000 0.411 120 Y N -0.257 120.058 120.300 0.024 0.000 2.242 120 Y HA -0.161 4.384 4.550 -0.008 0.000 0.291 120 Y C 2.596 178.506 175.900 0.017 0.000 1.137 120 Y CA 0.378 58.488 58.100 0.017 0.000 1.181 120 Y CB -0.384 38.082 38.460 0.010 0.000 0.989 120 Y HN 0.431 nan 8.280 nan 0.000 0.527 121 A N 0.739 123.662 122.820 0.173 0.000 1.930 121 A HA -0.185 4.130 4.320 -0.008 0.000 0.217 121 A C 1.857 179.492 177.584 0.085 0.000 1.175 121 A CA 1.690 53.790 52.037 0.104 0.000 0.627 121 A CB -0.557 18.487 19.000 0.073 0.000 0.815 121 A HN 0.385 nan 8.150 nan 0.000 0.443 122 N N 0.281 119.037 118.700 0.095 0.000 2.142 122 N HA -0.074 4.661 4.740 -0.008 0.000 0.186 122 N C 1.595 177.141 175.510 0.060 0.000 1.023 122 N CA 1.423 54.522 53.050 0.082 0.000 0.852 122 N CB -0.476 38.088 38.487 0.127 0.000 0.998 122 N HN 0.554 nan 8.380 nan 0.000 0.424 123 I N 0.927 121.550 120.570 0.089 0.000 2.208 123 I HA -0.241 3.924 4.170 -0.008 0.000 0.245 123 I C 2.303 178.442 176.117 0.037 0.000 1.097 123 I CA 1.095 62.434 61.300 0.066 0.000 1.363 123 I CB -0.104 37.955 38.000 0.098 0.000 1.051 123 I HN 0.094 nan 8.210 nan 0.000 0.413 124 R N 0.027 120.554 120.500 0.045 0.000 2.090 124 R HA -0.176 4.160 4.340 -0.008 0.000 0.228 124 R C 2.285 178.592 176.300 0.011 0.000 1.110 124 R CA 1.081 57.194 56.100 0.022 0.000 0.973 124 R CB -0.281 30.035 30.300 0.026 0.000 0.869 124 R HN 0.478 nan 8.270 nan 0.000 0.440 125 Q N 1.008 120.818 119.800 0.016 0.000 2.046 125 Q HA -0.140 4.196 4.340 -0.008 0.000 0.200 125 Q C 2.151 178.142 176.000 -0.014 0.000 0.975 125 Q CA 1.235 57.040 55.803 0.003 0.000 0.836 125 Q CB 0.008 28.751 28.738 0.009 0.000 0.896 125 Q HN 0.318 nan 8.270 nan 0.000 0.428 126 L N 0.277 121.488 121.223 -0.020 0.000 2.012 126 L HA -0.216 4.119 4.340 -0.008 0.000 0.210 126 L C 2.598 179.447 176.870 -0.034 0.000 1.073 126 L CA 1.249 56.065 54.840 -0.040 0.000 0.748 126 L CB -0.651 41.380 42.059 -0.048 0.000 0.891 126 L HN 0.317 nan 8.230 nan 0.000 0.431 127 A N -0.318 122.488 122.820 -0.022 0.000 1.972 127 A HA -0.258 4.057 4.320 -0.008 0.000 0.219 127 A C 2.370 179.940 177.584 -0.024 0.000 1.169 127 A CA 1.981 54.004 52.037 -0.023 0.000 0.635 127 A CB -0.416 18.575 19.000 -0.016 0.000 0.810 127 A HN 0.361 nan 8.150 nan 0.000 0.446 128 K N -0.969 119.419 120.400 -0.019 0.000 2.031 128 K HA -0.097 4.218 4.320 -0.008 0.000 0.205 128 K C 1.972 178.558 176.600 -0.023 0.000 1.049 128 K CA 1.730 58.006 56.287 -0.018 0.000 0.939 128 K CB -0.275 32.218 32.500 -0.012 0.000 0.717 128 K HN 0.405 nan 8.250 nan 0.000 0.438 129 T N 1.496 116.033 114.554 -0.028 0.000 2.788 129 T HA -0.064 4.282 4.350 -0.008 0.000 0.268 129 T C 1.437 176.113 174.700 -0.039 0.000 1.044 129 T CA 1.013 63.093 62.100 -0.034 0.000 1.139 129 T CB 0.008 68.851 68.868 -0.041 0.000 0.867 129 T HN 0.176 nan 8.240 nan 0.000 0.454 130 L N 0.589 121.785 121.223 -0.044 0.000 2.612 130 L HA 0.203 4.539 4.340 -0.008 0.000 0.230 130 L C 0.549 177.393 176.870 -0.043 0.000 1.140 130 L CA 0.148 54.958 54.840 -0.050 0.000 0.896 130 L CB -0.466 41.557 42.059 -0.061 0.000 1.065 130 L HN 0.295 nan 8.230 nan 0.000 0.447 131 Q N 0.208 119.987 119.800 -0.035 0.000 2.453 131 Q HA -0.166 4.170 4.340 -0.008 0.000 0.294 131 Q C -0.097 175.885 176.000 -0.030 0.000 1.295 131 Q CA 0.639 56.424 55.803 -0.030 0.000 0.853 131 Q CB -1.437 27.283 28.738 -0.029 0.000 1.193 131 Q HN 0.471 nan 8.270 nan 0.000 0.461 132 V N -4.641 115.255 119.914 -0.030 0.000 2.656 132 V HA 0.205 4.321 4.120 -0.008 0.000 0.312 132 V C -1.418 174.661 176.094 -0.024 0.000 1.181 132 V CA -0.759 61.524 62.300 -0.029 0.000 1.250 132 V CB 0.548 32.350 31.823 -0.035 0.000 1.468 132 V HN -0.026 nan 8.190 nan 0.000 0.651 133 P HA -0.252 nan 4.420 nan 0.000 0.216 133 P C 1.508 178.796 177.300 -0.021 0.000 1.153 133 P CA 2.407 65.495 63.100 -0.019 0.000 0.858 133 P CB 0.401 32.091 31.700 -0.018 0.000 0.789 134 E N 0.453 120.640 120.200 -0.021 0.000 2.110 134 E HA -0.230 4.116 4.350 -0.008 0.000 0.193 134 E C 2.050 178.637 176.600 -0.022 0.000 0.988 134 E CA 0.926 57.314 56.400 -0.021 0.000 0.804 134 E CB -0.798 28.890 29.700 -0.019 0.000 0.745 134 E HN 0.189 nan 8.360 nan 0.000 0.458 135 Q N 0.859 120.647 119.800 -0.020 0.000 2.119 135 Q HA 0.002 4.337 4.340 -0.008 0.000 0.201 135 Q C 2.260 178.249 176.000 -0.017 0.000 0.972 135 Q CA 1.664 57.456 55.803 -0.018 0.000 0.847 135 Q CB -0.410 28.317 28.738 -0.018 0.000 0.903 135 Q HN 0.502 nan 8.270 nan 0.000 0.433 136 G N 0.677 109.466 108.800 -0.019 0.000 2.404 136 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.215 136 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.215 136 G C 0.944 175.824 174.900 -0.032 0.000 1.174 136 G CA 0.968 46.058 45.100 -0.017 0.000 0.780 136 G HN 0.236 nan 8.290 nan 0.000 0.537 137 D N 1.040 121.417 120.400 -0.039 0.000 2.144 137 D HA -0.051 4.584 4.640 -0.008 0.000 0.199 137 D C 2.782 179.042 176.300 -0.067 0.000 0.984 137 D CA 1.206 55.171 54.000 -0.059 0.000 0.834 137 D CB -0.350 40.422 40.800 -0.048 0.000 0.955 137 D HN 0.313 nan 8.370 nan 0.000 0.465 138 A N 0.566 123.359 122.820 -0.046 0.000 1.969 138 A HA -0.107 4.208 4.320 -0.008 0.000 0.218 138 A C 2.106 179.665 177.584 -0.041 0.000 1.169 138 A CA 0.728 52.740 52.037 -0.041 0.000 0.635 138 A CB -0.487 18.498 19.000 -0.025 0.000 0.810 138 A HN 0.217 nan 8.150 nan 0.000 0.445 139 L N -0.082 121.121 121.223 -0.033 0.000 2.027 139 L HA -0.071 4.265 4.340 -0.008 0.000 0.206 139 L C 2.380 179.220 176.870 -0.049 0.000 1.074 139 L CA 1.817 56.646 54.840 -0.018 0.000 0.745 139 L CB -0.654 41.409 42.059 0.007 0.000 0.898 139 L HN 0.144 nan 8.230 nan 0.000 0.433 140 V N -0.491 119.356 119.914 -0.111 0.000 2.332 140 V HA -0.318 3.797 4.120 -0.008 0.000 0.248 140 V C 2.477 178.393 176.094 -0.297 0.000 1.055 140 V CA 2.250 64.374 62.300 -0.293 0.000 1.038 140 V CB -1.150 30.420 31.823 -0.421 0.000 0.651 140 V HN 0.552 nan 8.190 nan 0.000 0.450 141 T N -0.824 113.618 114.554 -0.188 0.000 2.708 141 T HA -0.292 4.053 4.350 -0.008 0.000 0.266 141 T C 1.902 176.552 174.700 -0.083 0.000 1.037 141 T CA 1.887 63.907 62.100 -0.135 0.000 1.146 141 T CB -0.265 68.549 68.868 -0.090 0.000 0.865 141 T HN 0.518 nan 8.240 nan 0.000 0.435 142 Q N 0.236 120.003 119.800 -0.055 0.000 2.050 142 Q HA -0.085 4.250 4.340 -0.008 0.000 0.202 142 Q C 2.378 178.374 176.000 -0.006 0.000 0.980 142 Q CA 1.333 57.123 55.803 -0.023 0.000 0.840 142 Q CB -0.265 28.468 28.738 -0.009 0.000 0.898 142 Q HN 0.534 nan 8.270 nan 0.000 0.424 143 I N 0.766 121.339 120.570 0.004 0.000 2.179 143 I HA -0.285 3.880 4.170 -0.008 0.000 0.242 143 I C 2.224 178.383 176.117 0.070 0.000 1.088 143 I CA 1.371 62.705 61.300 0.056 0.000 1.357 143 I CB -0.372 37.706 38.000 0.130 0.000 1.051 143 I HN 0.304 nan 8.210 nan 0.000 0.409 144 N N 0.541 119.265 118.700 0.040 0.000 2.166 144 N HA -0.226 4.509 4.740 -0.008 0.000 0.186 144 N C 1.901 177.428 175.510 0.028 0.000 1.019 144 N CA 1.366 54.458 53.050 0.071 0.000 0.856 144 N CB 0.017 38.488 38.487 -0.027 0.000 0.993 144 N HN 0.293 nan 8.380 nan 0.000 0.426 145 Q N -0.408 119.389 119.800 -0.004 0.000 2.061 145 Q HA -0.125 4.210 4.340 -0.008 0.000 0.204 145 Q C 1.993 177.991 176.000 -0.005 0.000 0.984 145 Q CA 1.139 56.937 55.803 -0.008 0.000 0.846 145 Q CB -0.012 28.716 28.738 -0.016 0.000 0.902 145 Q HN 0.375 nan 8.270 nan 0.000 0.421 146 R N 0.379 120.880 120.500 0.002 0.000 2.073 146 R HA -0.088 4.247 4.340 -0.008 0.000 0.234 146 R C 2.346 178.641 176.300 -0.009 0.000 1.134 146 R CA 0.987 57.085 56.100 -0.003 0.000 0.952 146 R CB -0.652 29.652 30.300 0.006 0.000 0.850 146 R HN 0.324 nan 8.270 nan 0.000 0.433 147 L N 0.791 122.021 121.223 0.012 0.000 2.093 147 L HA -0.134 4.202 4.340 -0.008 0.000 0.208 147 L C 2.448 179.311 176.870 -0.012 0.000 1.085 147 L CA 1.094 55.938 54.840 0.007 0.000 0.755 147 L CB -0.417 41.668 42.059 0.043 0.000 0.904 147 L HN 0.091 nan 8.230 nan 0.000 0.435 148 E N 0.216 120.415 120.200 -0.002 0.000 2.110 148 E HA -0.230 4.115 4.350 -0.008 0.000 0.193 148 E C 2.201 178.776 176.600 -0.041 0.000 0.988 148 E CA 0.961 57.353 56.400 -0.014 0.000 0.804 148 E CB -0.132 29.565 29.700 -0.004 0.000 0.745 148 E HN 0.355 nan 8.360 nan 0.000 0.458 149 R N 0.503 120.976 120.500 -0.045 0.000 2.120 149 R HA -0.082 4.253 4.340 -0.008 0.000 0.234 149 R C 2.184 178.417 176.300 -0.111 0.000 1.123 149 R CA 0.857 56.918 56.100 -0.064 0.000 0.975 149 R CB 0.016 30.285 30.300 -0.051 0.000 0.866 149 R HN -0.024 nan 8.270 nan 0.000 0.446 150 V N 0.728 120.563 119.914 -0.131 0.000 2.379 150 V HA -0.195 3.920 4.120 -0.008 0.000 0.245 150 V C 2.190 178.149 176.094 -0.226 0.000 1.044 150 V CA 1.447 63.600 62.300 -0.245 0.000 1.036 150 V CB -0.358 31.342 31.823 -0.206 0.000 0.664 150 V HN 0.353 nan 8.190 nan 0.000 0.453 151 Q N -0.002 119.726 119.800 -0.121 0.000 2.124 151 Q HA -0.216 4.119 4.340 -0.008 0.000 0.202 151 Q C 2.236 178.180 176.000 -0.093 0.000 0.977 151 Q CA 1.617 57.368 55.803 -0.086 0.000 0.850 151 Q CB -0.443 28.268 28.738 -0.045 0.000 0.901 151 Q HN 0.711 nan 8.270 nan 0.000 0.429 152 Q N 0.265 120.010 119.800 -0.091 0.000 2.020 152 Q HA -0.113 4.223 4.340 -0.008 0.000 0.202 152 Q C 1.851 177.789 176.000 -0.104 0.000 0.982 152 Q CA 1.131 56.885 55.803 -0.080 0.000 0.838 152 Q CB -0.105 28.593 28.738 -0.066 0.000 0.899 152 Q HN 0.410 nan 8.270 nan 0.000 0.423 153 N N 0.163 118.780 118.700 -0.139 0.000 2.166 153 N HA -0.123 4.612 4.740 -0.008 0.000 0.186 153 N C 1.904 177.314 175.510 -0.167 0.000 1.019 153 N CA 0.995 53.956 53.050 -0.148 0.000 0.856 153 N CB -0.297 38.079 38.487 -0.184 0.000 0.993 153 N HN 0.050 nan 8.380 nan 0.000 0.426 154 V N 1.782 121.582 119.914 -0.191 0.000 2.343 154 V HA -0.183 3.933 4.120 -0.008 0.000 0.247 154 V C 2.278 178.249 176.094 -0.205 0.000 1.051 154 V CA 1.772 63.957 62.300 -0.191 0.000 1.036 154 V CB -0.932 30.829 31.823 -0.103 0.000 0.654 154 V HN 0.303 nan 8.190 nan 0.000 0.451 155 A N -0.505 122.237 122.820 -0.130 0.000 2.248 155 A HA 0.161 4.477 4.320 -0.008 0.000 0.210 155 A C 2.005 179.525 177.584 -0.106 0.000 1.174 155 A CA 1.372 53.351 52.037 -0.097 0.000 0.750 155 A CB -0.425 18.537 19.000 -0.064 0.000 0.780 155 A HN 0.590 nan 8.150 nan 0.000 0.478 156 A N -0.937 121.799 122.820 -0.140 0.000 2.387 156 A HA 0.271 4.586 4.320 -0.008 0.000 0.234 156 A C 0.506 177.987 177.584 -0.172 0.000 1.253 156 A CA -0.187 51.775 52.037 -0.125 0.000 0.894 156 A CB 0.117 19.055 19.000 -0.103 0.000 0.963 156 A HN 0.173 nan 8.150 nan 0.000 0.508 157 K N 0.841 121.080 120.400 -0.268 0.000 2.205 157 K HA 0.290 4.605 4.320 -0.008 0.000 0.279 157 K C 0.195 176.715 176.600 -0.134 0.000 1.027 157 K CA -0.225 55.850 56.287 -0.353 0.000 0.932 157 K CB 1.321 33.331 32.500 -0.817 0.000 1.032 157 K HN 0.234 nan 8.250 nan 0.000 0.466 158 K N 0.553 120.926 120.400 -0.046 0.000 2.228 158 K HA 0.039 4.354 4.320 -0.008 0.000 0.202 158 K C 0.493 177.136 176.600 0.071 0.000 1.051 158 K CA 0.608 56.906 56.287 0.017 0.000 0.960 158 K CB 0.372 32.889 32.500 0.029 0.000 0.743 158 K HN 0.596 nan 8.250 nan 0.000 0.458 159 A N 2.363 125.277 122.820 0.156 0.000 2.393 159 A HA 0.450 4.766 4.320 -0.008 0.000 0.306 159 A C -2.622 175.150 177.584 0.314 0.000 1.050 159 A CA -1.606 50.546 52.037 0.192 0.000 0.724 159 A CB 0.968 20.066 19.000 0.164 0.000 1.248 159 A HN -0.109 nan 8.150 nan 0.000 0.424 160 P HA 0.450 nan 4.420 nan 0.000 0.274 160 P C -0.843 176.556 177.300 0.165 0.000 1.246 160 P CA -0.194 63.054 63.100 0.247 0.000 0.795 160 P CB 1.183 32.967 31.700 0.140 0.000 1.006 161 V N 2.017 121.994 119.914 0.104 0.000 2.443 161 V HA 0.229 4.345 4.120 -0.008 0.000 0.293 161 V C 0.034 176.097 176.094 -0.051 0.000 1.021 161 V CA -0.694 61.554 62.300 -0.088 0.000 0.848 161 V CB 1.488 33.063 31.823 -0.414 0.000 0.998 161 V HN 0.421 nan 8.190 nan 0.000 0.424 162 K N 3.910 124.285 120.400 -0.041 0.000 2.284 162 K HA 0.733 5.048 4.320 -0.008 0.000 0.287 162 K C 0.093 176.673 176.600 -0.033 0.000 1.081 162 K CA 0.312 56.588 56.287 -0.018 0.000 0.910 162 K CB 1.185 33.685 32.500 -0.001 0.000 1.088 162 K HN 0.884 nan 8.250 nan 0.000 0.478 163 A N 2.967 125.771 122.820 -0.026 0.000 2.389 163 A HA 0.905 5.220 4.320 -0.008 0.000 0.293 163 A C -1.111 176.475 177.584 0.003 0.000 1.186 163 A CA -0.795 51.230 52.037 -0.020 0.000 0.828 163 A CB 1.366 20.347 19.000 -0.032 0.000 1.369 163 A HN 0.685 nan 8.150 nan 0.000 0.446 164 M N 0.084 119.696 119.600 0.020 0.000 2.465 164 M HA 0.620 5.095 4.480 -0.008 0.000 0.284 164 M C -2.426 173.930 176.300 0.092 0.000 1.212 164 M CA -0.486 54.826 55.300 0.021 0.000 0.910 164 M CB 1.855 34.438 32.600 -0.028 0.000 1.725 164 M HN 0.769 nan 8.290 nan 0.000 0.477 165 F N 5.265 125.179 119.950 -0.061 0.000 2.467 165 F HA 0.728 5.249 4.527 -0.010 0.000 0.336 165 F C -1.733 174.065 175.800 -0.003 0.000 1.123 165 F CA -0.710 57.278 58.000 -0.019 0.000 0.964 165 F CB 1.086 40.084 39.000 -0.002 0.000 1.136 165 F HN 0.452 nan 8.300 nan 0.000 0.447 166 I N 7.324 127.423 120.570 -0.785 0.000 2.433 166 I HA 0.428 4.593 4.170 -0.008 0.000 0.292 166 I C -1.362 174.274 176.117 -0.801 0.000 1.001 166 I CA -1.049 59.908 61.300 -0.572 0.000 1.119 166 I CB 1.904 39.729 38.000 -0.292 0.000 1.289 166 I HN 0.507 nan 8.210 nan 0.000 0.438 167 L N 4.902 125.880 121.223 -0.408 0.000 2.381 167 L HA 0.542 4.878 4.340 -0.008 0.000 0.268 167 L C -0.377 176.426 176.870 -0.110 0.000 0.997 167 L CA 0.278 54.976 54.840 -0.236 0.000 0.818 167 L CB 2.254 44.314 42.059 0.002 0.000 1.310 167 L HN 0.479 nan 8.230 nan 0.000 0.416 168 S N 4.003 119.652 115.700 -0.085 0.000 2.143 168 S HA 0.568 5.033 4.470 -0.008 0.000 0.188 168 S C -0.077 174.489 174.600 -0.057 0.000 1.431 168 S CA -0.264 57.897 58.200 -0.065 0.000 1.253 168 S CB 0.487 63.656 63.200 -0.052 0.000 1.137 168 S HN 0.825 nan 8.310 nan 0.000 0.457 169 A N 1.466 124.241 122.820 -0.076 0.000 2.444 169 A HA 0.638 4.953 4.320 -0.008 0.000 0.273 169 A C 1.328 178.851 177.584 -0.102 0.000 1.136 169 A CA 0.542 52.537 52.037 -0.070 0.000 0.799 169 A CB -0.829 18.121 19.000 -0.083 0.000 1.081 169 A HN 1.109 nan 8.150 nan 0.000 0.509 170 G N 2.662 111.409 108.800 -0.088 0.000 2.523 170 G HA2 -0.009 3.947 3.960 -0.008 0.000 0.271 170 G HA3 -0.009 3.947 3.960 -0.008 0.000 0.271 170 G C 0.976 175.821 174.900 -0.091 0.000 1.146 170 G CA 0.298 45.328 45.100 -0.116 0.000 0.961 170 G HN 1.920 nan 8.290 nan 0.000 0.549 171 G N 0.461 109.199 108.800 -0.104 0.000 3.605 171 G HA2 0.599 4.554 3.960 -0.008 0.000 0.277 171 G HA3 0.599 4.554 3.960 -0.008 0.000 0.277 171 G C 0.684 175.541 174.900 -0.071 0.000 1.093 171 G CA 1.638 46.691 45.100 -0.078 0.000 0.821 171 G HN 1.764 nan 8.290 nan 0.000 0.532 172 S N -0.184 115.470 115.700 -0.078 0.000 2.669 172 S HA 0.778 5.243 4.470 -0.008 0.000 0.270 172 S C 0.546 175.116 174.600 -0.050 0.000 1.225 172 S CA -0.046 58.115 58.200 -0.065 0.000 0.991 172 S CB 1.848 65.002 63.200 -0.076 0.000 0.987 172 S HN 0.577 nan 8.310 nan 0.000 0.552 173 A N 1.268 124.065 122.820 -0.038 0.000 2.313 173 A HA 0.628 4.943 4.320 -0.008 0.000 0.261 173 A C -2.558 175.009 177.584 -0.029 0.000 1.090 173 A CA -1.733 50.286 52.037 -0.030 0.000 0.807 173 A CB -1.042 17.945 19.000 -0.021 0.000 1.055 173 A HN 0.710 nan 8.150 nan 0.000 0.492 174 P HA 0.193 nan 4.420 nan 0.000 0.267 174 P C -0.821 176.473 177.300 -0.010 0.000 1.205 174 P CA 0.413 63.491 63.100 -0.037 0.000 0.765 174 P CB 0.458 32.129 31.700 -0.048 0.000 0.828 175 Q N 1.066 120.875 119.800 0.015 0.000 2.413 175 Q HA 0.501 4.836 4.340 -0.008 0.000 0.276 175 Q C -1.016 175.046 176.000 0.104 0.000 1.099 175 Q CA -1.202 54.659 55.803 0.098 0.000 0.814 175 Q CB 2.442 31.307 28.738 0.211 0.000 1.379 175 Q HN 0.126 nan 8.270 nan 0.000 0.436 176 V N 1.246 121.154 119.914 -0.011 0.000 2.465 176 V HA 0.408 4.523 4.120 -0.008 0.000 0.279 176 V C -0.016 176.021 176.094 -0.094 0.000 1.045 176 V CA -0.598 61.615 62.300 -0.144 0.000 0.938 176 V CB 1.244 32.719 31.823 -0.581 0.000 0.986 176 V HN 0.857 nan 8.190 nan 0.000 0.467 177 A N 4.128 126.799 122.820 -0.249 0.000 2.454 177 A HA 0.674 4.990 4.320 -0.008 0.000 0.260 177 A C 0.717 178.048 177.584 -0.422 0.000 1.106 177 A CA 0.510 52.138 52.037 -0.682 0.000 0.780 177 A CB 0.123 18.986 19.000 -0.228 0.000 1.044 177 A HN 1.060 nan 8.150 nan 0.000 0.498 178 G N 1.481 109.959 108.800 -0.536 0.000 2.990 178 G HA2 0.486 4.441 3.960 -0.008 0.000 0.208 178 G HA3 0.486 4.441 3.960 -0.008 0.000 0.208 178 G C -0.406 174.282 174.900 -0.354 0.000 1.334 178 G CA -0.920 43.784 45.100 -0.659 0.000 1.024 178 G HN 0.741 nan 8.290 nan 0.000 0.574 179 K N -0.078 120.151 120.400 -0.286 0.000 2.436 179 K HA 0.366 4.682 4.320 -0.008 0.000 0.275 179 K C 1.076 177.614 176.600 -0.104 0.000 0.999 179 K CA 1.033 57.229 56.287 -0.152 0.000 0.980 179 K CB 0.779 33.215 32.500 -0.108 0.000 0.919 179 K HN 1.054 nan 8.250 nan 0.000 0.484 180 G N 1.233 109.986 108.800 -0.080 0.000 2.225 180 G HA2 -0.321 3.634 3.960 -0.008 0.000 0.254 180 G HA3 -0.321 3.634 3.960 -0.008 0.000 0.254 180 G C 0.211 175.083 174.900 -0.047 0.000 0.988 180 G CA 0.435 45.502 45.100 -0.055 0.000 0.625 180 G HN 0.724 nan 8.290 nan 0.000 0.527 181 S N -0.337 115.327 115.700 -0.060 0.000 2.617 181 S HA 0.628 5.093 4.470 -0.008 0.000 0.269 181 S C 1.503 176.085 174.600 -0.029 0.000 1.292 181 S CA 0.035 58.231 58.200 -0.006 0.000 1.010 181 S CB 2.113 65.278 63.200 -0.059 0.000 0.944 181 S HN 0.733 nan 8.310 nan 0.000 0.536 182 V N 1.980 121.896 119.914 0.002 0.000 2.358 182 V HA -0.137 3.978 4.120 -0.008 0.000 0.246 182 V C 2.970 179.014 176.094 -0.083 0.000 1.047 182 V CA 2.212 64.483 62.300 -0.049 0.000 1.035 182 V CB -1.791 30.008 31.823 -0.041 0.000 0.658 182 V HN 1.032 nan 8.190 nan 0.000 0.452 183 A N 0.354 123.124 122.820 -0.083 0.000 1.892 183 A HA -0.378 3.937 4.320 -0.008 0.000 0.218 183 A C 2.053 179.533 177.584 -0.173 0.000 1.188 183 A CA 2.592 54.481 52.037 -0.247 0.000 0.631 183 A CB -0.879 17.962 19.000 -0.265 0.000 0.822 183 A HN 0.653 nan 8.150 nan 0.000 0.447 184 D N -0.738 119.593 120.400 -0.115 0.000 2.117 184 D HA -0.026 4.610 4.640 -0.008 0.000 0.197 184 D C 2.031 178.283 176.300 -0.080 0.000 0.987 184 D CA 1.643 55.585 54.000 -0.097 0.000 0.829 184 D CB -0.185 40.546 40.800 -0.115 0.000 0.961 184 D HN 0.375 nan 8.370 nan 0.000 0.460 185 A N 0.156 122.927 122.820 -0.082 0.000 1.883 185 A HA -0.137 4.178 4.320 -0.008 0.000 0.217 185 A C 2.370 179.917 177.584 -0.063 0.000 1.186 185 A CA 1.299 53.293 52.037 -0.071 0.000 0.624 185 A CB -0.835 18.116 19.000 -0.080 0.000 0.822 185 A HN 0.403 nan 8.150 nan 0.000 0.444 186 I N -0.614 119.909 120.570 -0.079 0.000 2.252 186 I HA -0.230 3.935 4.170 -0.008 0.000 0.245 186 I C 2.434 178.525 176.117 -0.043 0.000 1.102 186 I CA 0.946 62.205 61.300 -0.068 0.000 1.385 186 I CB -0.286 37.651 38.000 -0.104 0.000 1.064 186 I HN 0.298 nan 8.210 nan 0.000 0.414 187 L N -0.016 121.172 121.223 -0.059 0.000 2.042 187 L HA -0.241 4.095 4.340 -0.008 0.000 0.210 187 L C 2.701 179.584 176.870 0.022 0.000 1.076 187 L CA 1.401 56.230 54.840 -0.019 0.000 0.749 187 L CB -0.358 41.686 42.059 -0.024 0.000 0.893 187 L HN 0.228 nan 8.230 nan 0.000 0.432 188 S N -0.110 115.593 115.700 0.006 0.000 2.355 188 S HA -0.143 4.322 4.470 -0.008 0.000 0.222 188 S C 1.914 176.540 174.600 0.043 0.000 1.031 188 S CA 1.075 59.290 58.200 0.025 0.000 0.993 188 S CB -0.298 62.901 63.200 -0.002 0.000 0.859 188 S HN 0.295 nan 8.310 nan 0.000 0.453 189 L N 1.147 122.383 121.223 0.021 0.000 2.127 189 L HA -0.151 4.184 4.340 -0.008 0.000 0.211 189 L C 2.573 179.483 176.870 0.066 0.000 1.089 189 L CA 1.156 56.010 54.840 0.024 0.000 0.757 189 L CB -0.567 41.492 42.059 0.000 0.000 0.899 189 L HN 0.335 nan 8.230 nan 0.000 0.434 190 A N -0.866 122.018 122.820 0.107 0.000 2.168 190 A HA 0.183 4.499 4.320 -0.008 0.000 0.215 190 A C 1.859 179.676 177.584 0.388 0.000 1.152 190 A CA 1.078 53.247 52.037 0.219 0.000 0.716 190 A CB -0.362 18.748 19.000 0.184 0.000 0.794 190 A HN 0.561 nan 8.150 nan 0.000 0.465 191 G N -2.524 106.444 108.800 0.281 0.000 2.201 191 G HA2 0.141 4.096 3.960 -0.008 0.000 0.212 191 G HA3 0.141 4.096 3.960 -0.008 0.000 0.212 191 G C 0.441 175.570 174.900 0.382 0.000 0.994 191 G CA 0.211 45.527 45.100 0.359 0.000 0.644 191 G HN 1.511 nan 8.290 nan 0.000 0.508 192 A N 0.105 123.068 122.820 0.237 0.000 2.304 192 A HA 0.692 5.008 4.320 -0.008 0.000 0.271 192 A C 0.327 177.958 177.584 0.078 0.000 1.091 192 A CA 0.409 52.514 52.037 0.114 0.000 0.812 192 A CB 0.679 19.678 19.000 -0.001 0.000 1.056 192 A HN 0.560 nan 8.150 nan 0.000 0.489 193 E N 1.187 121.418 120.200 0.052 0.000 2.174 193 E HA 0.134 4.479 4.350 -0.008 0.000 0.282 193 E C -0.541 176.066 176.600 0.013 0.000 0.992 193 E CA -0.346 56.075 56.400 0.035 0.000 0.803 193 E CB 0.491 30.214 29.700 0.039 0.000 1.090 193 E HN 0.727 nan 8.360 nan 0.000 0.396 194 N N 3.718 122.418 118.700 0.001 0.000 2.430 194 N HA 0.015 4.750 4.740 -0.008 0.000 0.265 194 N C 1.168 176.674 175.510 -0.007 0.000 1.100 194 N CA -0.316 52.726 53.050 -0.013 0.000 0.961 194 N CB 1.036 39.499 38.487 -0.040 0.000 1.075 194 N HN 0.413 nan 8.380 nan 0.000 0.478 195 V N 1.645 121.562 119.914 0.005 0.000 3.217 195 V HA 0.212 4.328 4.120 -0.008 0.000 0.264 195 V C 0.823 176.946 176.094 0.049 0.000 1.135 195 V CA 0.386 62.703 62.300 0.028 0.000 1.142 195 V CB -0.818 31.029 31.823 0.040 0.000 0.754 195 V HN 0.587 nan 8.190 nan 0.000 0.484 196 A N 1.319 124.151 122.820 0.021 0.000 2.320 196 A HA 0.579 4.894 4.320 -0.008 0.000 0.287 196 A C 1.074 178.622 177.584 -0.060 0.000 1.181 196 A CA 0.387 52.456 52.037 0.053 0.000 0.831 196 A CB 0.524 19.510 19.000 -0.024 0.000 1.102 196 A HN 0.684 nan 8.150 nan 0.000 0.513 197 T N -0.565 113.994 114.554 0.009 0.000 3.044 197 T HA 0.196 4.541 4.350 -0.008 0.000 0.260 197 T C 0.605 175.273 174.700 -0.053 0.000 1.019 197 T CA 0.477 62.553 62.100 -0.040 0.000 0.921 197 T CB -0.799 68.080 68.868 0.018 0.000 1.053 197 T HN 0.890 nan 8.240 nan 0.000 0.533 198 H N 0.823 119.929 119.070 0.059 0.000 2.703 198 H HA 0.555 5.107 4.556 -0.008 0.000 0.377 198 H C 0.083 175.425 175.328 0.024 0.000 1.392 198 H CA -0.677 55.400 56.048 0.048 0.000 1.458 198 H CB 0.306 30.121 29.762 0.088 0.000 1.529 198 H HN -0.079 nan 8.280 nan 0.000 0.619 199 Q N 1.703 121.592 119.800 0.149 0.000 2.267 199 Q HA 0.118 4.453 4.340 -0.008 0.000 0.255 199 Q C 0.247 176.336 176.000 0.148 0.000 0.923 199 Q CA -0.368 55.478 55.803 0.073 0.000 0.925 199 Q CB 1.540 30.325 28.738 0.077 0.000 1.195 199 Q HN 0.737 nan 8.270 nan 0.000 0.417 200 Q N 0.368 120.183 119.800 0.024 0.000 1.802 200 Q HA -0.314 4.022 4.340 -0.008 0.000 0.387 200 Q C -0.590 175.449 176.000 0.065 0.000 0.822 200 Q CA 1.697 57.537 55.803 0.060 0.000 0.840 200 Q CB -1.264 27.580 28.738 0.177 0.000 3.553 200 Q HN 0.670 nan 8.270 nan 0.000 0.735 201 Y N 0.948 121.375 120.300 0.213 0.000 2.360 201 Y HA 0.577 5.122 4.550 -0.009 0.000 0.337 201 Y C 0.436 176.414 175.900 0.131 0.000 1.039 201 Y CA -0.214 58.017 58.100 0.219 0.000 1.109 201 Y CB 1.671 40.211 38.460 0.132 0.000 1.201 201 Y HN 0.138 nan 8.280 nan 0.000 0.458 202 K N 1.204 121.704 120.400 0.167 0.000 2.527 202 K HA 0.438 4.753 4.320 -0.008 0.000 0.260 202 K C -1.204 175.444 176.600 0.079 0.000 0.937 202 K CA -0.905 55.391 56.287 0.015 0.000 0.826 202 K CB 2.367 34.727 32.500 -0.232 0.000 1.359 202 K HN 0.484 nan 8.250 nan 0.000 0.434 203 S N 1.577 117.323 115.700 0.078 0.000 2.505 203 S HA 0.255 4.720 4.470 -0.008 0.000 0.276 203 S C -0.904 173.806 174.600 0.183 0.000 1.274 203 S CA -0.281 57.979 58.200 0.099 0.000 1.053 203 S CB -0.001 63.222 63.200 0.040 0.000 0.919 203 S HN 0.248 nan 8.310 nan 0.000 0.490 204 Y N 2.175 122.429 120.300 -0.077 0.000 2.330 204 Y HA 0.336 4.882 4.550 -0.006 0.000 0.336 204 Y C 1.092 176.952 175.900 -0.067 0.000 1.036 204 Y CA -1.340 56.715 58.100 -0.076 0.000 1.125 204 Y CB 1.014 39.439 38.460 -0.059 0.000 1.194 204 Y HN 0.712 nan 8.280 nan 0.000 0.469 205 S N 1.191 116.894 115.700 0.006 0.000 2.634 205 S HA 0.433 4.899 4.470 -0.008 0.000 0.261 205 S C 1.312 175.906 174.600 -0.011 0.000 1.271 205 S CA -0.267 57.917 58.200 -0.026 0.000 0.985 205 S CB 1.088 64.247 63.200 -0.068 0.000 0.968 205 S HN 0.805 nan 8.310 nan 0.000 0.568 206 A N 0.654 123.443 122.820 -0.053 0.000 1.908 206 A HA -0.082 4.233 4.320 -0.008 0.000 0.218 206 A C 2.019 179.558 177.584 -0.075 0.000 1.181 206 A CA 1.824 53.811 52.037 -0.083 0.000 0.627 206 A CB -1.212 17.691 19.000 -0.162 0.000 0.818 206 A HN 0.864 nan 8.150 nan 0.000 0.445 207 E N 0.177 120.330 120.200 -0.080 0.000 2.077 207 E HA -0.087 4.258 4.350 -0.008 0.000 0.193 207 E C 2.325 178.899 176.600 -0.042 0.000 0.989 207 E CA 1.447 57.806 56.400 -0.067 0.000 0.800 207 E CB -0.402 29.256 29.700 -0.072 0.000 0.746 207 E HN 0.533 nan 8.360 nan 0.000 0.452 208 S N 0.375 116.037 115.700 -0.063 0.000 2.368 208 S HA -0.122 4.344 4.470 -0.008 0.000 0.225 208 S C 1.759 176.427 174.600 0.113 0.000 1.030 208 S CA 0.823 58.964 58.200 -0.100 0.000 0.999 208 S CB -0.254 62.717 63.200 -0.381 0.000 0.844 208 S HN 0.153 nan 8.310 nan 0.000 0.459 209 L N 1.690 123.035 121.223 0.204 0.000 2.093 209 L HA 0.117 4.452 4.340 -0.008 0.000 0.208 209 L C 1.802 178.741 176.870 0.115 0.000 1.085 209 L CA 1.467 56.444 54.840 0.228 0.000 0.755 209 L CB -0.491 41.645 42.059 0.128 0.000 0.904 209 L HN 0.287 nan 8.230 nan 0.000 0.435 210 I N -0.729 119.877 120.570 0.059 0.000 2.439 210 I HA -0.212 3.954 4.170 -0.008 0.000 0.251 210 I C 2.479 178.625 176.117 0.048 0.000 1.139 210 I CA 0.950 62.276 61.300 0.044 0.000 1.438 210 I CB -0.511 37.493 38.000 0.008 0.000 1.085 210 I HN 0.319 nan 8.210 nan 0.000 0.427 211 A N 0.783 123.628 122.820 0.043 0.000 1.930 211 A HA -0.079 4.236 4.320 -0.008 0.000 0.217 211 A C 2.558 180.181 177.584 0.064 0.000 1.175 211 A CA 1.515 53.574 52.037 0.037 0.000 0.627 211 A CB -0.691 18.314 19.000 0.009 0.000 0.815 211 A HN 0.394 nan 8.150 nan 0.000 0.443 212 A N -0.399 122.488 122.820 0.111 0.000 1.940 212 A HA -0.138 4.177 4.320 -0.008 0.000 0.219 212 A C 1.229 178.862 177.584 0.083 0.000 1.176 212 A CA 1.668 53.785 52.037 0.133 0.000 0.631 212 A CB -0.615 18.513 19.000 0.214 0.000 0.814 212 A HN 0.868 nan 8.150 nan 0.000 0.446 213 N N -1.373 117.370 118.700 0.073 0.000 2.714 213 N HA -0.103 4.632 4.740 -0.008 0.000 0.253 213 N C -2.462 173.074 175.510 0.045 0.000 1.024 213 N CA 0.860 53.944 53.050 0.055 0.000 0.726 213 N CB -1.052 37.462 38.487 0.045 0.000 0.908 213 N HN 0.455 nan 8.380 nan 0.000 0.542 214 P HA 0.084 nan 4.420 nan 0.000 0.275 214 P C 0.173 177.485 177.300 0.020 0.000 1.227 214 P CA 0.048 63.163 63.100 0.026 0.000 0.781 214 P CB 0.720 32.432 31.700 0.020 0.000 0.906 215 E N 0.557 120.756 120.200 -0.002 0.000 2.170 215 E HA 0.066 4.411 4.350 -0.008 0.000 0.191 215 E C 0.213 176.795 176.600 -0.030 0.000 0.981 215 E CA 0.594 56.984 56.400 -0.016 0.000 0.830 215 E CB 0.145 29.821 29.700 -0.039 0.000 0.775 215 E HN 0.217 nan 8.360 nan 0.000 0.470 216 V N 1.699 121.589 119.914 -0.040 0.000 2.789 216 V HA 0.374 4.489 4.120 -0.008 0.000 0.311 216 V C -0.600 175.486 176.094 -0.013 0.000 1.073 216 V CA -0.683 61.589 62.300 -0.047 0.000 0.921 216 V CB 2.309 34.070 31.823 -0.104 0.000 1.009 216 V HN 0.071 nan 8.190 nan 0.000 0.426 217 I N 3.708 124.282 120.570 0.008 0.000 2.465 217 I HA 0.558 4.724 4.170 -0.008 0.000 0.291 217 I C -0.827 175.317 176.117 0.046 0.000 1.014 217 I CA -0.863 60.455 61.300 0.030 0.000 1.093 217 I CB 2.257 40.286 38.000 0.049 0.000 1.267 217 I HN 0.277 nan 8.210 nan 0.000 0.431 218 V N 6.668 126.638 119.914 0.093 0.000 2.513 218 V HA 0.646 4.761 4.120 -0.008 0.000 0.299 218 V C -0.048 176.132 176.094 0.143 0.000 1.035 218 V CA -0.551 61.857 62.300 0.180 0.000 0.889 218 V CB 1.886 33.898 31.823 0.315 0.000 0.988 218 V HN 0.574 nan 8.190 nan 0.000 0.440 219 V N 0.841 120.831 119.914 0.127 0.000 3.182 219 V HA 0.839 4.955 4.120 -0.008 0.000 0.308 219 V C -0.079 176.112 176.094 0.162 0.000 1.240 219 V CA -0.555 61.741 62.300 -0.006 0.000 1.063 219 V CB 1.965 33.768 31.823 -0.032 0.000 1.076 219 V HN 0.895 nan 8.190 nan 0.000 0.446 220 T N -0.884 113.740 114.554 0.116 0.000 2.913 220 T HA 0.377 4.722 4.350 -0.008 0.000 0.287 220 T C 1.256 176.009 174.700 0.088 0.000 1.008 220 T CA 0.259 62.453 62.100 0.156 0.000 1.067 220 T CB 1.141 70.100 68.868 0.151 0.000 0.996 220 T HN 1.579 nan 8.240 nan 0.000 0.513 221 S N 1.401 117.149 115.700 0.079 0.000 2.423 221 S HA -0.180 4.285 4.470 -0.008 0.000 0.231 221 S C 1.835 176.461 174.600 0.043 0.000 1.014 221 S CA 0.617 58.848 58.200 0.052 0.000 0.965 221 S CB -0.612 62.614 63.200 0.043 0.000 0.785 221 S HN 0.731 nan 8.310 nan 0.000 0.495 222 Q N 1.266 121.094 119.800 0.048 0.000 2.124 222 Q HA 0.145 4.481 4.340 -0.008 0.000 0.202 222 Q C 2.192 178.208 176.000 0.028 0.000 0.977 222 Q CA 1.544 57.368 55.803 0.036 0.000 0.850 222 Q CB -0.649 28.113 28.738 0.040 0.000 0.901 222 Q HN 0.608 nan 8.270 nan 0.000 0.429 223 M N -0.926 118.690 119.600 0.028 0.000 2.132 223 M HA -0.144 4.331 4.480 -0.008 0.000 0.263 223 M C 1.885 178.201 176.300 0.027 0.000 1.065 223 M CA 1.106 56.417 55.300 0.018 0.000 1.122 223 M CB -0.071 32.532 32.600 0.006 0.000 1.365 223 M HN 0.061 nan 8.290 nan 0.000 0.411 224 V N -0.549 119.385 119.914 0.033 0.000 2.407 224 V HA -0.191 3.925 4.120 -0.008 0.000 0.245 224 V C 0.598 176.709 176.094 0.027 0.000 1.041 224 V CA 1.198 63.518 62.300 0.035 0.000 1.040 224 V CB -0.787 31.054 31.823 0.030 0.000 0.671 224 V HN 0.568 nan 8.190 nan 0.000 0.455 225 D N 0.518 120.933 120.400 0.024 0.000 2.745 225 D HA -0.164 4.472 4.640 -0.008 0.000 0.225 225 D C 1.153 177.463 176.300 0.017 0.000 1.212 225 D CA 1.309 55.321 54.000 0.020 0.000 0.632 225 D CB -1.240 39.571 40.800 0.018 0.000 0.994 225 D HN 0.788 nan 8.370 nan 0.000 0.407 226 G N 0.499 109.308 108.800 0.014 0.000 2.179 226 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.260 226 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.260 226 G C -0.019 174.887 174.900 0.009 0.000 0.977 226 G CA 0.242 45.348 45.100 0.009 0.000 0.641 226 G HN 0.731 nan 8.290 nan 0.000 0.533 227 D N -0.121 120.289 120.400 0.016 0.000 2.319 227 D HA 0.317 4.952 4.640 -0.008 0.000 0.237 227 D C 1.447 177.772 176.300 0.041 0.000 1.353 227 D CA -0.743 53.271 54.000 0.022 0.000 0.992 227 D CB 0.030 40.846 40.800 0.027 0.000 1.368 227 D HN -0.072 nan 8.370 nan 0.000 0.564 228 I N 2.408 122.995 120.570 0.028 0.000 2.657 228 I HA -0.185 3.980 4.170 -0.008 0.000 0.261 228 I C 1.423 177.652 176.117 0.186 0.000 1.212 228 I CA 0.806 62.138 61.300 0.054 0.000 1.453 228 I CB -0.764 37.189 38.000 -0.077 0.000 1.092 228 I HN 0.391 nan 8.210 nan 0.000 0.452 229 N N 0.760 119.552 118.700 0.154 0.000 2.459 229 N HA -0.095 4.640 4.740 -0.008 0.000 0.181 229 N C 1.738 177.338 175.510 0.149 0.000 1.046 229 N CA 0.272 53.445 53.050 0.205 0.000 0.904 229 N CB -0.023 38.541 38.487 0.128 0.000 0.964 229 N HN 0.307 nan 8.380 nan 0.000 0.444 230 R N 0.467 121.031 120.500 0.107 0.000 2.237 230 R HA 0.016 4.351 4.340 -0.008 0.000 0.219 230 R C 1.386 177.726 176.300 0.066 0.000 1.080 230 R CA 0.615 56.755 56.100 0.066 0.000 0.995 230 R CB -0.080 30.248 30.300 0.048 0.000 0.875 230 R HN 0.299 nan 8.270 nan 0.000 0.462 231 L N -0.090 121.208 121.223 0.125 0.000 2.552 231 L HA -0.010 4.325 4.340 -0.008 0.000 0.227 231 L C 1.849 178.704 176.870 -0.026 0.000 1.146 231 L CA 0.570 55.470 54.840 0.100 0.000 0.858 231 L CB -0.206 42.007 42.059 0.257 0.000 0.969 231 L HN 0.099 nan 8.230 nan 0.000 0.451 232 R N 0.148 120.621 120.500 -0.044 0.000 2.293 232 R HA -0.099 4.237 4.340 -0.008 0.000 0.219 232 R C 2.202 178.428 176.300 -0.123 0.000 1.091 232 R CA 1.339 57.340 56.100 -0.165 0.000 1.004 232 R CB -0.193 30.051 30.300 -0.093 0.000 0.865 232 R HN 0.414 nan 8.270 nan 0.000 0.469 233 S N -0.062 115.596 115.700 -0.070 0.000 2.603 233 S HA 0.113 4.578 4.470 -0.008 0.000 0.220 233 S C 0.768 175.328 174.600 -0.066 0.000 0.967 233 S CA -0.044 58.121 58.200 -0.059 0.000 0.920 233 S CB -0.025 63.153 63.200 -0.036 0.000 0.773 233 S HN 0.103 nan 8.310 nan 0.000 0.529 234 I N 2.766 123.286 120.570 -0.083 0.000 2.337 234 I HA 0.331 4.496 4.170 -0.008 0.000 0.291 234 I C 0.706 176.768 176.117 -0.093 0.000 1.046 234 I CA -0.660 60.594 61.300 -0.076 0.000 1.324 234 I CB 0.860 38.818 38.000 -0.071 0.000 1.409 234 I HN 0.193 nan 8.210 nan 0.000 0.494 235 A N 5.141 127.919 122.820 -0.070 0.000 2.561 235 A HA 0.355 4.671 4.320 -0.008 0.000 0.251 235 A C 1.422 178.957 177.584 -0.081 0.000 1.062 235 A CA 0.726 52.718 52.037 -0.076 0.000 0.761 235 A CB -0.485 18.483 19.000 -0.053 0.000 0.986 235 A HN 1.234 nan 8.150 nan 0.000 0.510 236 G N 2.100 110.827 108.800 -0.121 0.000 2.245 236 G HA2 -0.349 3.606 3.960 -0.008 0.000 0.264 236 G HA3 -0.349 3.606 3.960 -0.008 0.000 0.264 236 G C 1.054 175.913 174.900 -0.068 0.000 0.985 236 G CA 0.684 45.709 45.100 -0.124 0.000 0.625 236 G HN 1.115 nan 8.290 nan 0.000 0.536 237 I N 1.590 122.087 120.570 -0.121 0.000 2.208 237 I HA -0.193 3.972 4.170 -0.008 0.000 0.245 237 I C 3.015 178.959 176.117 -0.288 0.000 1.097 237 I CA 2.790 64.004 61.300 -0.144 0.000 1.363 237 I CB -0.160 37.742 38.000 -0.164 0.000 1.051 237 I HN 0.478 nan 8.210 nan 0.000 0.413 238 T N -3.207 110.999 114.554 -0.580 0.000 3.051 238 T HA -0.182 4.163 4.350 -0.008 0.000 0.269 238 T C 1.346 175.867 174.700 -0.299 0.000 1.127 238 T CA 1.218 62.755 62.100 -0.940 0.000 1.107 238 T CB -0.634 67.684 68.868 -0.917 0.000 0.898 238 T HN 0.456 nan 8.240 nan 0.000 0.517 239 H N 0.599 119.559 119.070 -0.182 0.000 2.539 239 H HA 0.352 4.904 4.556 -0.007 0.000 0.269 239 H C 0.662 175.995 175.328 0.009 0.000 0.980 239 H CA 0.085 56.099 56.048 -0.057 0.000 1.152 239 H CB -0.058 29.671 29.762 -0.054 0.000 1.407 239 H HN 0.298 nan 8.280 nan 0.000 0.564 240 T N -0.131 114.507 114.554 0.139 0.000 2.904 240 T HA 0.303 4.648 4.350 -0.008 0.000 0.290 240 T C 1.554 176.346 174.700 0.153 0.000 1.018 240 T CA 0.212 62.395 62.100 0.138 0.000 1.075 240 T CB 1.517 70.466 68.868 0.135 0.000 0.986 240 T HN 0.385 nan 8.240 nan 0.000 0.523 241 A N 2.098 124.980 122.820 0.104 0.000 1.969 241 A HA 0.097 4.413 4.320 -0.008 0.000 0.218 241 A C 2.489 180.120 177.584 0.079 0.000 1.169 241 A CA 1.631 53.715 52.037 0.078 0.000 0.635 241 A CB -1.026 18.003 19.000 0.047 0.000 0.810 241 A HN 0.916 nan 8.150 nan 0.000 0.445 242 A N -0.965 121.908 122.820 0.089 0.000 1.883 242 A HA -0.211 4.105 4.320 -0.008 0.000 0.217 242 A C 2.116 179.755 177.584 0.093 0.000 1.186 242 A CA 1.472 53.550 52.037 0.068 0.000 0.624 242 A CB -0.888 18.156 19.000 0.073 0.000 0.822 242 A HN 0.854 nan 8.150 nan 0.000 0.444 243 W N 0.946 122.237 121.300 -0.014 0.000 2.378 243 W HA -0.152 4.509 4.660 0.002 0.000 0.313 243 W C 1.927 178.434 176.519 -0.021 0.000 1.197 243 W CA 2.038 59.374 57.345 -0.015 0.000 1.304 243 W CB -0.407 29.049 29.460 -0.007 0.000 1.148 243 W HN 0.347 nan 8.180 nan 0.000 0.494 244 K N -0.026 120.509 120.400 0.224 0.000 2.063 244 K HA -0.201 4.114 4.320 -0.008 0.000 0.208 244 K C 1.315 177.906 176.600 -0.015 0.000 1.048 244 K CA 1.713 58.062 56.287 0.104 0.000 0.928 244 K CB -0.438 32.126 32.500 0.105 0.000 0.713 244 K HN 0.063 nan 8.250 nan 0.000 0.442 245 N N 1.147 119.836 118.700 -0.018 0.000 2.398 245 N HA -0.028 4.707 4.740 -0.008 0.000 0.188 245 N C -0.595 174.859 175.510 -0.094 0.000 1.122 245 N CA 0.313 53.334 53.050 -0.048 0.000 0.866 245 N CB 0.512 38.981 38.487 -0.030 0.000 0.970 245 N HN 0.178 nan 8.380 nan 0.000 0.462 246 Q N -0.113 119.594 119.800 -0.155 0.000 2.463 246 Q HA -0.193 4.143 4.340 -0.008 0.000 0.299 246 Q C -0.610 175.298 176.000 -0.153 0.000 1.353 246 Q CA 0.462 56.134 55.803 -0.218 0.000 0.828 246 Q CB -1.173 27.444 28.738 -0.202 0.000 1.157 246 Q HN 0.288 nan 8.270 nan 0.000 0.436 247 R N 0.800 121.232 120.500 -0.113 0.000 3.463 247 R HA 0.376 4.712 4.340 -0.008 0.000 0.303 247 R C -0.361 175.898 176.300 -0.068 0.000 1.370 247 R CA -0.140 55.907 56.100 -0.089 0.000 1.524 247 R CB 0.380 30.633 30.300 -0.079 0.000 1.389 247 R HN 0.264 nan 8.270 nan 0.000 0.640 248 I N 2.499 123.020 120.570 -0.082 0.000 2.382 248 I HA 0.391 4.556 4.170 -0.008 0.000 0.286 248 I C 0.135 176.230 176.117 -0.035 0.000 1.002 248 I CA -0.693 60.582 61.300 -0.042 0.000 1.135 248 I CB 1.725 39.695 38.000 -0.051 0.000 1.288 248 I HN 0.087 nan 8.210 nan 0.000 0.448 249 I N 4.629 125.196 120.570 -0.005 0.000 2.498 249 I HA 0.358 4.523 4.170 -0.008 0.000 0.301 249 I C 0.286 176.429 176.117 0.044 0.000 0.984 249 I CA -0.368 60.936 61.300 0.007 0.000 1.204 249 I CB 2.110 40.113 38.000 0.006 0.000 1.362 249 I HN 0.440 nan 8.210 nan 0.000 0.471 250 T N 4.761 119.339 114.554 0.041 0.000 2.856 250 T HA 0.721 5.067 4.350 -0.008 0.000 0.283 250 T C -0.985 173.757 174.700 0.071 0.000 1.008 250 T CA -0.389 61.749 62.100 0.064 0.000 0.997 250 T CB 1.160 70.052 68.868 0.040 0.000 0.992 250 T HN 0.290 nan 8.240 nan 0.000 0.454 251 V N 3.845 123.822 119.914 0.105 0.000 2.888 251 V HA 0.385 4.500 4.120 -0.008 0.000 0.309 251 V C -0.482 175.666 176.094 0.089 0.000 1.114 251 V CA -1.190 61.159 62.300 0.082 0.000 0.940 251 V CB 2.164 34.030 31.823 0.071 0.000 1.021 251 V HN 0.907 nan 8.190 nan 0.000 0.426 252 D N 2.622 123.053 120.400 0.051 0.000 2.450 252 D HA 0.016 4.652 4.640 -0.008 0.000 0.247 252 D C 1.283 177.624 176.300 0.068 0.000 1.162 252 D CA 0.327 54.356 54.000 0.049 0.000 0.879 252 D CB 1.525 42.333 40.800 0.014 0.000 1.163 252 D HN 0.794 nan 8.370 nan 0.000 0.472 253 Q N 3.425 123.284 119.800 0.099 0.000 2.181 253 Q HA -0.247 4.088 4.340 -0.008 0.000 0.205 253 Q C 0.744 176.803 176.000 0.099 0.000 0.980 253 Q CA 1.611 57.492 55.803 0.130 0.000 0.862 253 Q CB -0.232 28.589 28.738 0.138 0.000 0.905 253 Q HN 0.403 nan 8.270 nan 0.000 0.429 254 N N 0.297 119.043 118.700 0.076 0.000 2.381 254 N HA -0.047 4.688 4.740 -0.008 0.000 0.182 254 N C 1.111 176.642 175.510 0.035 0.000 1.025 254 N CA 0.869 53.962 53.050 0.071 0.000 0.888 254 N CB 0.078 38.603 38.487 0.064 0.000 0.965 254 N HN 0.205 nan 8.380 nan 0.000 0.438 255 L N -0.381 120.845 121.223 0.005 0.000 2.446 255 L HA 0.187 4.522 4.340 -0.008 0.000 0.219 255 L C 1.314 178.160 176.870 -0.040 0.000 1.116 255 L CA 0.706 55.531 54.840 -0.026 0.000 0.844 255 L CB -0.363 41.670 42.059 -0.043 0.000 0.970 255 L HN 0.216 nan 8.230 nan 0.000 0.457 256 I N -1.240 119.303 120.570 -0.045 0.000 4.082 256 I HA 0.046 4.211 4.170 -0.008 0.000 0.337 256 I C 1.545 177.606 176.117 -0.093 0.000 1.352 256 I CA 0.688 61.901 61.300 -0.144 0.000 1.097 256 I CB 0.360 38.164 38.000 -0.325 0.000 1.048 256 I HN 0.002 nan 8.210 nan 0.000 0.393 257 L N 0.048 121.280 121.223 0.015 0.000 2.616 257 L HA 0.472 4.808 4.340 -0.008 0.000 0.229 257 L C 0.843 177.746 176.870 0.055 0.000 1.110 257 L CA 0.060 54.944 54.840 0.073 0.000 0.884 257 L CB -0.024 42.120 42.059 0.141 0.000 1.115 257 L HN 0.276 nan 8.230 nan 0.000 0.481 258 G N -0.047 108.774 108.800 0.036 0.000 2.660 258 G HA2 0.596 4.551 3.960 -0.008 0.000 0.294 258 G HA3 0.596 4.551 3.960 -0.008 0.000 0.294 258 G C -0.993 173.924 174.900 0.027 0.000 1.369 258 G CA -0.575 44.550 45.100 0.041 0.000 0.912 258 G HN -0.129 nan 8.290 nan 0.000 0.479 259 M N 2.241 121.865 119.600 0.039 0.000 2.289 259 M HA 0.406 4.881 4.480 -0.008 0.000 0.354 259 M C 0.605 176.949 176.300 0.075 0.000 1.210 259 M CA -0.307 55.012 55.300 0.031 0.000 1.174 259 M CB 1.086 33.686 32.600 -0.001 0.000 1.297 259 M HN 0.605 nan 8.290 nan 0.000 0.423 260 G N 1.919 110.757 108.800 0.064 0.000 3.016 260 G HA2 0.570 4.525 3.960 -0.008 0.000 0.270 260 G HA3 0.570 4.525 3.960 -0.008 0.000 0.270 260 G C -2.170 172.772 174.900 0.071 0.000 1.352 260 G CA -0.950 44.197 45.100 0.078 0.000 1.060 260 G HN 0.345 nan 8.290 nan 0.000 0.538 261 P HA -0.052 nan 4.420 nan 0.000 0.228 261 P C 0.880 178.214 177.300 0.056 0.000 1.151 261 P CA 0.716 63.863 63.100 0.078 0.000 0.770 261 P CB 0.325 32.082 31.700 0.095 0.000 0.786 262 R N -0.839 119.680 120.500 0.032 0.000 2.388 262 R HA 0.255 4.591 4.340 -0.008 0.000 0.247 262 R C 2.117 178.414 176.300 -0.005 0.000 0.931 262 R CA -0.291 55.806 56.100 -0.005 0.000 1.082 262 R CB -0.469 29.787 30.300 -0.074 0.000 1.135 262 R HN 0.205 nan 8.270 nan 0.000 0.525 263 I N 0.875 121.454 120.570 0.014 0.000 2.208 263 I HA -0.302 3.864 4.170 -0.008 0.000 0.245 263 I C 2.142 178.265 176.117 0.009 0.000 1.097 263 I CA 1.467 62.772 61.300 0.008 0.000 1.363 263 I CB 0.022 38.033 38.000 0.018 0.000 1.051 263 I HN 0.205 nan 8.210 nan 0.000 0.413 264 A N 0.212 123.043 122.820 0.020 0.000 1.930 264 A HA -0.230 4.086 4.320 -0.008 0.000 0.217 264 A C 1.958 179.549 177.584 0.011 0.000 1.175 264 A CA 1.934 53.981 52.037 0.017 0.000 0.627 264 A CB -0.670 18.343 19.000 0.022 0.000 0.815 264 A HN 0.502 nan 8.150 nan 0.000 0.443 265 D N -0.021 120.383 120.400 0.006 0.000 2.117 265 D HA -0.113 4.522 4.640 -0.008 0.000 0.197 265 D C 2.073 178.375 176.300 0.004 0.000 0.987 265 D CA 1.700 55.701 54.000 0.002 0.000 0.829 265 D CB -0.305 40.488 40.800 -0.012 0.000 0.961 265 D HN 0.286 nan 8.370 nan 0.000 0.460 266 V N 1.118 121.029 119.914 -0.006 0.000 2.427 266 V HA -0.163 3.953 4.120 -0.008 0.000 0.248 266 V C 2.724 178.826 176.094 0.014 0.000 1.051 266 V CA 0.843 63.139 62.300 -0.006 0.000 1.048 266 V CB -0.448 31.359 31.823 -0.026 0.000 0.666 266 V HN 0.027 nan 8.190 nan 0.000 0.456 267 V N 0.181 120.106 119.914 0.018 0.000 2.358 267 V HA -0.245 3.871 4.120 -0.008 0.000 0.246 267 V C 2.442 178.586 176.094 0.084 0.000 1.047 267 V CA 2.023 64.348 62.300 0.042 0.000 1.035 267 V CB -0.624 31.214 31.823 0.024 0.000 0.658 267 V HN 0.613 nan 8.190 nan 0.000 0.452 268 E N -0.095 120.140 120.200 0.059 0.000 2.072 268 E HA -0.190 4.156 4.350 -0.008 0.000 0.191 268 E C 2.404 179.078 176.600 0.123 0.000 0.985 268 E CA 1.448 57.896 56.400 0.081 0.000 0.801 268 E CB -0.278 29.445 29.700 0.039 0.000 0.750 268 E HN 0.532 nan 8.360 nan 0.000 0.452 269 S N 0.827 116.574 115.700 0.078 0.000 2.348 269 S HA -0.168 4.298 4.470 -0.008 0.000 0.221 269 S C 2.025 176.673 174.600 0.080 0.000 1.033 269 S CA 0.966 59.206 58.200 0.067 0.000 1.010 269 S CB -0.201 63.020 63.200 0.035 0.000 0.891 269 S HN 0.190 nan 8.310 nan 0.000 0.442 270 L N 2.225 123.496 121.223 0.079 0.000 2.046 270 L HA -0.090 4.246 4.340 -0.008 0.000 0.208 270 L C 2.417 179.356 176.870 0.115 0.000 1.077 270 L CA 2.497 57.379 54.840 0.070 0.000 0.747 270 L CB -1.250 40.842 42.059 0.054 0.000 0.896 270 L HN 0.582 nan 8.230 nan 0.000 0.432 271 H N -0.708 118.429 119.070 0.113 0.000 2.387 271 H HA -0.197 4.355 4.556 -0.007 0.000 0.299 271 H C 2.065 177.545 175.328 0.252 0.000 1.099 271 H CA 2.157 58.343 56.048 0.231 0.000 1.315 271 H CB 0.214 30.088 29.762 0.188 0.000 1.380 271 H HN 0.545 nan 8.280 nan 0.000 0.513 272 Q N 0.029 119.940 119.800 0.184 0.000 2.084 272 Q HA -0.155 4.180 4.340 -0.008 0.000 0.202 272 Q C 2.383 178.408 176.000 0.041 0.000 0.978 272 Q CA 1.490 57.365 55.803 0.120 0.000 0.844 272 Q CB 0.125 28.931 28.738 0.113 0.000 0.898 272 Q HN 0.672 nan 8.270 nan 0.000 0.426 273 Q N -0.210 119.597 119.800 0.011 0.000 2.311 273 Q HA -0.038 4.298 4.340 -0.008 0.000 0.203 273 Q C 2.013 177.939 176.000 -0.123 0.000 0.954 273 Q CA 0.537 56.318 55.803 -0.038 0.000 0.885 273 Q CB 0.197 28.919 28.738 -0.028 0.000 0.963 273 Q HN 0.365 nan 8.270 nan 0.000 0.471 274 L N -1.044 120.064 121.223 -0.192 0.000 2.109 274 L HA -0.044 4.292 4.340 -0.008 0.000 0.207 274 L C 0.791 177.259 176.870 -0.669 0.000 1.086 274 L CA 0.593 55.131 54.840 -0.504 0.000 0.760 274 L CB 0.128 41.766 42.059 -0.702 0.000 0.910 274 L HN 0.327 nan 8.230 nan 0.000 0.437 275 W N 1.348 122.530 121.300 -0.197 0.000 2.104 275 W HA 0.305 4.961 4.660 -0.007 0.000 0.291 275 W C -2.219 174.232 176.519 -0.113 0.000 0.936 275 W CA -1.794 55.454 57.345 -0.162 0.000 1.856 275 W CB 0.077 29.400 29.460 -0.229 0.000 2.036 275 W HN -0.080 nan 8.180 nan 0.000 0.393 276 P HA -0.048 nan 4.420 nan 0.000 0.272 276 P C 0.496 177.830 177.300 0.057 0.000 1.254 276 P CA 0.608 63.734 63.100 0.043 0.000 0.795 276 P CB 0.930 32.631 31.700 0.001 0.000 1.022 277 Q N 0.000 119.825 119.800 0.041 0.000 2.315 277 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 277 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 277 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 277 Q HN 0.000 nan 8.270 nan 0.000 0.481