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 2ft3_1_D DATA FIRST_RESID 25 DATA SEQUENCE AMcPFGcHcH LRVVQcSDLG LKAVPKEISP DTTLLDLQNN DISELRKDDF DATA SEQUENCE KGLQHLYALV LVNNKISKIH EKAFSPLRKL QKLYISKNHL VEIPPNLPSS DATA SEQUENCE LVELRIHDNR IRKVPKGVFS GLRNMNCIEM GGNPLENSGF EPGAFDGLKL DATA SEQUENCE NYLRISEAKL TGIPKDLPET LNELHLDHNK IQAIELEDLL RYSKLYRLGL DATA SEQUENCE GHNQIRMIEN GSLSFLPTLR ELHLDNNKLS RVPAGLPDLK LLQVVYLHTN DATA SEQUENCE NITKVGVNDF cPVGFGVKRA YYNGISLFNN PVPYWEVQPA TFRcVTDRLA DATA SEQUENCE IQFG 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.589 177.584 0.009 0.000 1.274 25 A CA 0.000 52.043 52.037 0.010 0.000 0.836 25 A CB 0.000 19.007 19.000 0.011 0.000 0.831 26 M N 1.189 120.791 119.600 0.003 0.000 2.131 26 M HA 0.181 4.661 4.480 -0.000 0.000 0.283 26 M C 1.074 177.374 176.300 0.001 0.000 1.225 26 M CA 0.306 55.603 55.300 -0.004 0.000 1.153 26 M CB 0.261 32.853 32.600 -0.013 0.000 1.380 26 M HN 1.027 nan 8.290 nan 0.000 0.458 27 c N -0.064 118.531 118.600 -0.008 0.000 2.403 27 c HA 0.666 5.236 4.570 -0.000 0.000 0.361 27 c C -2.176 171.922 174.090 0.014 0.000 1.274 27 c CA -1.827 54.504 56.329 0.004 0.000 2.433 27 c CB -0.387 42.126 42.510 0.005 0.000 2.323 27 c HN 0.529 nan 8.230 nan 0.000 0.614 28 P HA 0.042 nan 4.420 nan 0.000 0.269 28 P C 0.519 177.872 177.300 0.088 0.000 1.211 28 P CA 0.105 63.247 63.100 0.069 0.000 0.781 28 P CB 0.178 31.916 31.700 0.063 0.000 0.877 29 F N 2.004 121.960 119.950 0.010 0.000 2.015 29 F HA -0.222 4.305 4.527 -0.000 0.000 0.297 29 F C 2.358 178.171 175.800 0.022 0.000 1.141 29 F CA 2.792 60.799 58.000 0.012 0.000 1.192 29 F CB -1.038 37.967 39.000 0.007 0.000 0.957 29 F HN 0.413 nan 8.300 nan 0.000 0.491 30 G N -0.576 108.365 108.800 0.236 0.000 2.448 30 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 30 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 30 G C 0.516 175.438 174.900 0.037 0.000 1.127 30 G CA 0.713 45.892 45.100 0.132 0.000 0.766 30 G HN 0.428 nan 8.290 nan 0.000 0.552 31 c N 0.714 119.342 118.600 0.047 0.000 2.703 31 c HA 0.375 4.945 4.570 -0.000 0.000 0.411 31 c C 0.447 174.575 174.090 0.063 0.000 1.290 31 c CA -0.683 55.683 56.329 0.061 0.000 2.054 31 c CB 0.026 42.570 42.510 0.057 0.000 2.732 31 c HN 0.552 nan 8.230 nan 0.000 0.650 32 H N 1.279 120.342 119.070 -0.012 0.000 2.637 32 H HA 0.633 5.189 4.556 -0.000 0.000 0.363 32 H C -0.865 174.471 175.328 0.013 0.000 1.131 32 H CA -0.482 55.555 56.048 -0.017 0.000 1.183 32 H CB 1.652 31.402 29.762 -0.021 0.000 1.637 32 H HN 0.997 nan 8.280 nan 0.000 0.531 33 c N 3.399 121.769 118.600 -0.383 0.000 3.171 33 c HA 0.645 5.215 4.570 -0.000 0.000 0.336 33 c C -1.480 172.532 174.090 -0.130 0.000 1.198 33 c CA -0.846 55.419 56.329 -0.105 0.000 1.319 33 c CB 0.986 43.496 42.510 -0.000 0.000 1.682 33 c HN 1.003 nan 8.230 nan 0.000 0.497 34 H N 1.705 120.725 119.070 -0.083 0.000 3.017 34 H HA 0.602 5.158 4.556 -0.000 0.000 0.340 34 H C -0.186 175.138 175.328 -0.008 0.000 1.014 34 H CA -0.889 55.126 56.048 -0.056 0.000 1.341 34 H CB 0.959 30.733 29.762 0.021 0.000 1.739 34 H HN 1.099 nan 8.280 nan 0.000 0.506 35 L N 5.549 126.638 121.223 -0.222 0.000 3.746 35 L HA -0.370 3.970 4.340 -0.000 0.000 0.542 35 L C 0.462 177.271 176.870 -0.102 0.000 1.268 35 L CA 0.946 55.642 54.840 -0.241 0.000 0.818 35 L CB -1.171 40.639 42.059 -0.415 0.000 1.472 35 L HN 0.929 nan 8.230 nan 0.000 0.843 36 R N -3.329 117.143 120.500 -0.046 0.000 3.922 36 R HA -0.175 4.165 4.340 -0.000 0.000 0.447 36 R C -0.011 176.304 176.300 0.024 0.000 1.035 36 R CA 1.140 57.236 56.100 -0.007 0.000 1.289 36 R CB -1.780 28.507 30.300 -0.022 0.000 1.906 36 R HN 0.322 nan 8.270 nan 0.000 0.540 37 V N 1.292 121.226 119.914 0.034 0.000 2.435 37 V HA 0.502 4.622 4.120 -0.000 0.000 0.290 37 V C 0.412 176.557 176.094 0.085 0.000 1.030 37 V CA -0.730 61.611 62.300 0.069 0.000 0.881 37 V CB 2.177 34.053 31.823 0.088 0.000 0.983 37 V HN -0.037 nan 8.190 nan 0.000 0.445 38 V N 4.252 124.216 119.914 0.084 0.000 2.376 38 V HA 0.392 4.512 4.120 -0.000 0.000 0.287 38 V C -0.300 175.852 176.094 0.098 0.000 1.015 38 V CA -0.491 61.861 62.300 0.086 0.000 0.834 38 V CB 1.630 33.497 31.823 0.072 0.000 1.001 38 V HN 0.932 nan 8.190 nan 0.000 0.428 39 Q N 4.209 124.084 119.800 0.126 0.000 2.430 39 Q HA 0.378 4.718 4.340 -0.000 0.000 0.245 39 Q C -0.747 175.311 176.000 0.096 0.000 1.021 39 Q CA -0.065 55.806 55.803 0.113 0.000 0.867 39 Q CB 0.889 29.707 28.738 0.133 0.000 1.210 39 Q HN 0.742 nan 8.270 nan 0.000 0.487 40 c N 3.488 122.136 118.600 0.079 0.000 3.075 40 c HA 0.587 5.157 4.570 -0.000 0.000 0.262 40 c C -0.416 173.713 174.090 0.064 0.000 1.371 40 c CA -0.557 55.815 56.329 0.072 0.000 1.594 40 c CB -0.888 41.665 42.510 0.072 0.000 1.849 40 c HN 0.733 nan 8.230 nan 0.000 0.475 41 S N 1.287 117.020 115.700 0.055 0.000 2.501 41 S HA 0.494 4.964 4.470 -0.000 0.000 0.301 41 S C 0.001 174.627 174.600 0.042 0.000 1.096 41 S CA -0.404 57.825 58.200 0.048 0.000 1.063 41 S CB 1.131 64.355 63.200 0.041 0.000 1.042 41 S HN 0.716 nan 8.310 nan 0.000 0.494 42 D N 0.276 120.701 120.400 0.041 0.000 3.076 42 D HA -0.137 4.503 4.640 -0.000 0.000 0.218 42 D C 0.488 176.812 176.300 0.040 0.000 1.156 42 D CA 0.604 54.626 54.000 0.036 0.000 0.921 42 D CB -1.353 39.465 40.800 0.029 0.000 1.113 42 D HN 0.439 nan 8.370 nan 0.000 0.418 43 L N -0.124 121.127 121.223 0.047 0.000 2.509 43 L HA 0.202 4.542 4.340 -0.000 0.000 0.222 43 L C 1.587 178.482 176.870 0.042 0.000 1.123 43 L CA 0.825 55.697 54.840 0.053 0.000 0.856 43 L CB 0.059 42.159 42.059 0.068 0.000 0.985 43 L HN 0.248 nan 8.230 nan 0.000 0.456 44 G N 1.738 110.560 108.800 0.036 0.000 2.374 44 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.289 44 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.289 44 G C -0.186 174.727 174.900 0.022 0.000 1.004 44 G CA -0.192 44.924 45.100 0.027 0.000 1.292 44 G HN 0.185 nan 8.290 nan 0.000 0.502 45 L N 0.214 121.451 121.223 0.024 0.000 2.350 45 L HA 0.360 4.700 4.340 -0.000 0.000 0.275 45 L C 1.885 178.757 176.870 0.003 0.000 1.099 45 L CA -0.467 54.382 54.840 0.016 0.000 0.808 45 L CB 1.059 43.131 42.059 0.022 0.000 1.149 45 L HN 0.589 nan 8.230 nan 0.000 0.442 46 K N 1.815 122.210 120.400 -0.007 0.000 2.097 46 K HA 0.137 4.457 4.320 -0.000 0.000 0.205 46 K C 0.605 177.191 176.600 -0.023 0.000 1.050 46 K CA 1.132 57.409 56.287 -0.017 0.000 0.938 46 K CB 0.017 32.504 32.500 -0.023 0.000 0.718 46 K HN 0.614 nan 8.250 nan 0.000 0.442 47 A N 0.318 123.120 122.820 -0.029 0.000 2.533 47 A HA 0.515 4.835 4.320 -0.000 0.000 0.293 47 A C -1.101 176.450 177.584 -0.055 0.000 1.228 47 A CA -0.899 51.110 52.037 -0.046 0.000 0.689 47 A CB 1.084 20.044 19.000 -0.067 0.000 1.303 47 A HN -0.052 nan 8.150 nan 0.000 0.444 48 V N 2.736 122.589 119.914 -0.101 0.000 2.585 48 V HA 0.277 4.397 4.120 -0.000 0.000 0.296 48 V C -1.803 174.222 176.094 -0.114 0.000 1.035 48 V CA -0.464 61.762 62.300 -0.123 0.000 1.084 48 V CB 0.112 31.755 31.823 -0.300 0.000 0.953 48 V HN 0.762 nan 8.190 nan 0.000 0.483 49 P HA 0.269 nan 4.420 nan 0.000 0.274 49 P C 0.039 177.309 177.300 -0.051 0.000 1.231 49 P CA -0.549 62.529 63.100 -0.035 0.000 0.790 49 P CB 1.119 32.824 31.700 0.008 0.000 0.951 50 K N 0.144 120.520 120.400 -0.041 0.000 2.296 50 K HA 0.014 4.334 4.320 -0.000 0.000 0.200 50 K C 0.419 177.006 176.600 -0.021 0.000 1.048 50 K CA 0.797 57.057 56.287 -0.043 0.000 0.966 50 K CB 0.157 32.634 32.500 -0.038 0.000 0.754 50 K HN 0.406 nan 8.250 nan 0.000 0.466 51 E N 1.554 121.753 120.200 -0.002 0.000 1.986 51 E HA 0.218 4.568 4.350 -0.000 0.000 0.264 51 E C -0.705 175.905 176.600 0.016 0.000 1.023 51 E CA 0.077 56.482 56.400 0.009 0.000 0.834 51 E CB 0.232 29.943 29.700 0.019 0.000 1.111 51 E HN 0.214 nan 8.360 nan 0.000 0.417 52 I N 1.468 122.048 120.570 0.016 0.000 2.476 52 I HA 0.106 4.276 4.170 -0.000 0.000 0.281 52 I C 0.452 176.591 176.117 0.036 0.000 1.040 52 I CA -0.838 60.481 61.300 0.032 0.000 1.094 52 I CB 1.758 39.786 38.000 0.046 0.000 1.219 52 I HN 0.115 nan 8.210 nan 0.000 0.450 53 S N 6.977 122.697 115.700 0.034 0.000 2.558 53 S HA 0.126 4.596 4.470 -0.000 0.000 0.291 53 S C -1.514 173.115 174.600 0.049 0.000 1.306 53 S CA -0.416 57.805 58.200 0.034 0.000 1.056 53 S CB 0.832 64.050 63.200 0.029 0.000 0.836 53 S HN 0.414 nan 8.310 nan 0.000 0.504 54 P HA -0.000 nan 4.420 nan 0.000 0.221 54 P C 0.559 177.921 177.300 0.103 0.000 1.150 54 P CA 0.770 63.907 63.100 0.062 0.000 0.800 54 P CB -0.002 31.724 31.700 0.043 0.000 0.787 55 D N -1.243 119.213 120.400 0.093 0.000 2.311 55 D HA -0.082 4.558 4.640 -0.000 0.000 0.212 55 D C 0.382 176.734 176.300 0.086 0.000 0.972 55 D CA 1.022 55.081 54.000 0.098 0.000 0.887 55 D CB -1.265 39.560 40.800 0.042 0.000 0.915 55 D HN 0.149 nan 8.370 nan 0.000 0.497 56 T N -0.146 114.459 114.554 0.085 0.000 2.867 56 T HA 0.072 4.422 4.350 -0.000 0.000 0.297 56 T C 1.380 176.143 174.700 0.104 0.000 0.989 56 T CA 0.522 62.670 62.100 0.080 0.000 1.159 56 T CB 1.446 70.361 68.868 0.078 0.000 0.928 56 T HN 0.074 nan 8.240 nan 0.000 0.538 57 T N 3.109 117.717 114.554 0.090 0.000 3.056 57 T HA 0.278 4.628 4.350 -0.000 0.000 0.241 57 T C 0.286 175.067 174.700 0.136 0.000 1.006 57 T CA 0.088 62.260 62.100 0.121 0.000 1.115 57 T CB 0.114 69.036 68.868 0.089 0.000 0.939 57 T HN 0.218 nan 8.240 nan 0.000 0.462 58 L N 1.920 123.202 121.223 0.099 0.000 2.334 58 L HA 0.604 4.944 4.340 -0.000 0.000 0.276 58 L C -0.775 176.126 176.870 0.052 0.000 1.014 58 L CA -0.588 54.288 54.840 0.060 0.000 0.815 58 L CB 2.013 44.110 42.059 0.062 0.000 1.268 58 L HN 0.211 nan 8.230 nan 0.000 0.428 59 L N 3.288 124.528 121.223 0.030 0.000 2.401 59 L HA 0.395 4.735 4.340 -0.000 0.000 0.263 59 L C -1.217 175.683 176.870 0.051 0.000 1.004 59 L CA -0.364 54.514 54.840 0.063 0.000 0.881 59 L CB 1.175 43.291 42.059 0.096 0.000 1.219 59 L HN 0.555 nan 8.230 nan 0.000 0.441 60 D N 6.346 126.780 120.400 0.057 0.000 2.428 60 D HA 0.293 4.933 4.640 -0.000 0.000 0.221 60 D C -0.418 175.924 176.300 0.071 0.000 1.123 60 D CA -0.121 53.911 54.000 0.054 0.000 0.869 60 D CB 0.691 41.522 40.800 0.051 0.000 1.032 60 D HN 0.512 nan 8.370 nan 0.000 0.506 61 L N 1.733 123.004 121.223 0.080 0.000 2.470 61 L HA 0.519 4.859 4.340 -0.000 0.000 0.253 61 L C -0.691 176.228 176.870 0.082 0.000 1.163 61 L CA -0.877 54.013 54.840 0.083 0.000 0.932 61 L CB 1.074 43.188 42.059 0.092 0.000 1.213 61 L HN 0.087 nan 8.230 nan 0.000 0.485 62 Q N 2.548 122.390 119.800 0.071 0.000 2.245 62 Q HA 0.313 4.653 4.340 -0.000 0.000 0.256 62 Q C 0.155 176.190 176.000 0.058 0.000 0.942 62 Q CA -0.353 55.491 55.803 0.068 0.000 0.896 62 Q CB 1.470 30.246 28.738 0.064 0.000 1.272 62 Q HN 0.703 nan 8.270 nan 0.000 0.442 63 N N 2.230 120.965 118.700 0.059 0.000 2.681 63 N HA -0.201 4.539 4.740 -0.000 0.000 0.259 63 N C -1.654 173.884 175.510 0.047 0.000 1.066 63 N CA 0.817 53.897 53.050 0.050 0.000 0.717 63 N CB -0.653 37.859 38.487 0.041 0.000 0.885 63 N HN 0.740 nan 8.380 nan 0.000 0.547 64 N N -0.126 118.603 118.700 0.049 0.000 3.255 64 N HA 0.341 5.081 4.740 -0.000 0.000 0.359 64 N C -0.726 174.805 175.510 0.034 0.000 1.463 64 N CA -0.454 52.620 53.050 0.041 0.000 0.695 64 N CB 0.525 39.038 38.487 0.043 0.000 1.581 64 N HN 0.215 nan 8.380 nan 0.000 0.622 65 D N 0.647 121.061 120.400 0.023 0.000 2.571 65 D HA 0.319 4.959 4.640 -0.000 0.000 0.239 65 D C 0.005 176.304 176.300 -0.002 0.000 1.267 65 D CA -0.073 53.932 54.000 0.008 0.000 0.823 65 D CB 1.002 41.801 40.800 -0.000 0.000 1.056 65 D HN 0.357 nan 8.370 nan 0.000 0.494 66 I N 1.250 121.827 120.570 0.011 0.000 2.845 66 I HA -0.142 4.028 4.170 -0.000 0.000 0.296 66 I C 1.390 177.505 176.117 -0.003 0.000 1.216 66 I CA 0.651 61.954 61.300 0.005 0.000 1.438 66 I CB 0.729 38.745 38.000 0.028 0.000 1.342 66 I HN -0.128 nan 8.210 nan 0.000 0.577 67 S N 3.395 119.084 115.700 -0.018 0.000 2.575 67 S HA 0.136 4.606 4.470 -0.000 0.000 0.230 67 S C 0.081 174.674 174.600 -0.012 0.000 1.062 67 S CA -0.418 57.763 58.200 -0.031 0.000 0.913 67 S CB 0.243 63.415 63.200 -0.047 0.000 0.837 67 S HN 0.823 nan 8.310 nan 0.000 0.487 68 E N 0.528 120.722 120.200 -0.009 0.000 2.458 68 E HA 0.639 4.989 4.350 -0.000 0.000 0.278 68 E C -1.823 174.769 176.600 -0.013 0.000 1.004 68 E CA -1.135 55.264 56.400 -0.000 0.000 0.823 68 E CB 0.872 30.569 29.700 -0.004 0.000 1.396 68 E HN -0.140 nan 8.360 nan 0.000 0.463 69 L N 1.322 122.537 121.223 -0.013 0.000 2.349 69 L HA 0.503 4.843 4.340 -0.000 0.000 0.278 69 L C -0.042 176.789 176.870 -0.064 0.000 0.996 69 L CA -0.537 54.267 54.840 -0.059 0.000 0.825 69 L CB 1.103 43.137 42.059 -0.042 0.000 1.243 69 L HN 0.603 nan 8.230 nan 0.000 0.412 70 R N 1.499 121.921 120.500 -0.131 0.000 2.536 70 R HA 0.281 4.621 4.340 -0.000 0.000 0.279 70 R C 1.089 177.227 176.300 -0.270 0.000 1.001 70 R CA -0.708 55.314 56.100 -0.131 0.000 1.027 70 R CB 1.970 32.194 30.300 -0.128 0.000 1.096 70 R HN 0.518 nan 8.270 nan 0.000 0.502 71 K N 1.212 121.303 120.400 -0.517 0.000 2.049 71 K HA -0.249 4.071 4.320 -0.000 0.000 0.219 71 K C 0.172 176.565 176.600 -0.345 0.000 1.056 71 K CA 2.155 57.981 56.287 -0.767 0.000 0.946 71 K CB 0.036 32.063 32.500 -0.787 0.000 0.723 71 K HN 0.526 nan 8.250 nan 0.000 0.453 72 D N 0.376 120.626 120.400 -0.250 0.000 2.427 72 D HA -0.008 4.632 4.640 -0.000 0.000 0.224 72 D C 0.591 176.782 176.300 -0.182 0.000 1.157 72 D CA 0.067 53.967 54.000 -0.166 0.000 0.828 72 D CB 0.359 41.084 40.800 -0.125 0.000 0.974 72 D HN 0.240 nan 8.370 nan 0.000 0.498 73 D N -0.113 120.127 120.400 -0.267 0.000 2.149 73 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 73 D C 0.957 176.912 176.300 -0.575 0.000 0.990 73 D CA 0.931 54.658 54.000 -0.454 0.000 0.839 73 D CB 0.075 40.515 40.800 -0.599 0.000 0.948 73 D HN 0.250 nan 8.370 nan 0.000 0.460 74 F N -0.042 119.853 119.950 -0.092 0.000 2.639 74 F HA 0.239 4.766 4.527 -0.000 0.000 0.302 74 F C 0.797 176.572 175.800 -0.041 0.000 1.097 74 F CA -0.611 57.357 58.000 -0.053 0.000 1.294 74 F CB 0.109 39.085 39.000 -0.040 0.000 1.027 74 F HN -0.369 nan 8.300 nan 0.000 0.550 75 K N 0.935 121.360 120.400 0.042 0.000 2.530 75 K HA 0.153 4.473 4.320 -0.000 0.000 0.280 75 K C 1.293 177.911 176.600 0.030 0.000 1.004 75 K CA 1.229 57.528 56.287 0.021 0.000 1.071 75 K CB -0.019 32.467 32.500 -0.023 0.000 0.876 75 K HN 0.469 nan 8.250 nan 0.000 0.487 76 G N 3.256 112.070 108.800 0.024 0.000 2.160 76 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.251 76 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.251 76 G C -0.222 174.690 174.900 0.020 0.000 1.008 76 G CA 0.061 45.167 45.100 0.010 0.000 0.724 76 G HN 0.469 nan 8.290 nan 0.000 0.514 77 L N 0.789 122.040 121.223 0.048 0.000 2.956 77 L HA 0.353 4.693 4.340 -0.000 0.000 0.232 77 L C 1.798 178.680 176.870 0.020 0.000 1.291 77 L CA 0.190 55.066 54.840 0.059 0.000 1.122 77 L CB 0.517 42.646 42.059 0.116 0.000 1.461 77 L HN 0.396 nan 8.230 nan 0.000 0.470 78 Q N -1.234 118.533 119.800 -0.056 0.000 2.364 78 Q HA -0.123 4.217 4.340 -0.000 0.000 0.207 78 Q C 0.708 176.630 176.000 -0.131 0.000 0.970 78 Q CA 1.234 56.963 55.803 -0.124 0.000 0.888 78 Q CB -0.002 28.599 28.738 -0.228 0.000 0.951 78 Q HN 0.688 nan 8.270 nan 0.000 0.469 79 H N -0.699 118.393 119.070 0.035 0.000 2.586 79 H HA 0.117 4.673 4.556 -0.000 0.000 0.273 79 H C -0.283 175.079 175.328 0.058 0.000 0.997 79 H CA -0.734 55.336 56.048 0.037 0.000 1.177 79 H CB 0.571 30.348 29.762 0.025 0.000 1.471 79 H HN 0.026 nan 8.280 nan 0.000 0.538 80 L N 1.834 123.142 121.223 0.143 0.000 2.562 80 L HA -0.134 4.206 4.340 -0.000 0.000 0.271 80 L C 0.826 177.765 176.870 0.115 0.000 1.167 80 L CA 0.449 55.350 54.840 0.102 0.000 0.917 80 L CB -0.098 41.984 42.059 0.037 0.000 1.187 80 L HN 0.250 nan 8.230 nan 0.000 0.482 81 Y N 5.695 125.987 120.300 -0.013 0.000 2.239 81 Y HA 0.505 5.055 4.550 -0.000 0.000 0.293 81 Y C 0.532 176.379 175.900 -0.088 0.000 1.126 81 Y CA 0.582 58.658 58.100 -0.039 0.000 1.128 81 Y CB 0.051 38.492 38.460 -0.032 0.000 1.066 81 Y HN 0.564 nan 8.280 nan 0.000 0.516 82 A N 1.436 123.917 122.820 -0.564 0.000 2.330 82 A HA 0.592 4.912 4.320 -0.000 0.000 0.313 82 A C -2.008 175.365 177.584 -0.352 0.000 1.124 82 A CA -0.594 51.037 52.037 -0.676 0.000 0.774 82 A CB 0.870 19.345 19.000 -0.876 0.000 1.198 82 A HN 0.422 nan 8.150 nan 0.000 0.465 83 L N 3.663 124.689 121.223 -0.329 0.000 2.305 83 L HA 0.700 5.040 4.340 -0.000 0.000 0.284 83 L C -1.107 175.660 176.870 -0.171 0.000 1.013 83 L CA -0.316 54.408 54.840 -0.193 0.000 0.819 83 L CB 1.767 43.711 42.059 -0.191 0.000 1.227 83 L HN 0.349 nan 8.230 nan 0.000 0.417 84 V N 7.501 127.372 119.914 -0.072 0.000 2.311 84 V HA 0.303 4.423 4.120 -0.000 0.000 0.275 84 V C 0.656 176.802 176.094 0.085 0.000 1.022 84 V CA -0.148 62.161 62.300 0.015 0.000 0.830 84 V CB 1.012 32.857 31.823 0.037 0.000 1.012 84 V HN 0.768 nan 8.190 nan 0.000 0.452 85 L N 4.790 126.082 121.223 0.115 0.000 2.910 85 L HA 0.277 4.617 4.340 -0.000 0.000 0.252 85 L C 0.352 177.297 176.870 0.125 0.000 1.195 85 L CA -0.056 54.864 54.840 0.133 0.000 1.003 85 L CB 0.903 43.062 42.059 0.167 0.000 1.328 85 L HN 0.431 nan 8.230 nan 0.000 0.540 86 V N 0.504 120.491 119.914 0.121 0.000 3.032 86 V HA -0.058 4.062 4.120 -0.000 0.000 0.307 86 V C 1.156 177.301 176.094 0.085 0.000 1.097 86 V CA 0.106 62.467 62.300 0.101 0.000 1.191 86 V CB 0.357 32.230 31.823 0.084 0.000 0.964 86 V HN 0.668 nan 8.190 nan 0.000 0.494 87 N N 2.340 121.087 118.700 0.078 0.000 2.738 87 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 87 N C -0.327 175.232 175.510 0.081 0.000 1.047 87 N CA 0.862 53.955 53.050 0.072 0.000 0.707 87 N CB -0.997 37.522 38.487 0.054 0.000 0.937 87 N HN 0.928 nan 8.380 nan 0.000 0.545 88 N N -0.014 118.746 118.700 0.100 0.000 2.966 88 N HA 0.395 5.135 4.740 -0.000 0.000 0.314 88 N C -0.396 175.196 175.510 0.135 0.000 1.397 88 N CA -0.546 52.562 53.050 0.096 0.000 0.776 88 N CB 0.822 39.361 38.487 0.087 0.000 1.576 88 N HN 0.246 nan 8.380 nan 0.000 0.592 89 K N 0.864 121.317 120.400 0.089 0.000 3.122 89 K HA 0.463 4.783 4.320 -0.000 0.000 0.193 89 K C -0.359 176.238 176.600 -0.005 0.000 1.141 89 K CA -0.259 56.072 56.287 0.074 0.000 0.975 89 K CB -0.002 32.376 32.500 -0.203 0.000 1.173 89 K HN 0.366 nan 8.250 nan 0.000 0.546 90 I N 1.909 122.536 120.570 0.094 0.000 2.634 90 I HA -0.069 4.101 4.170 -0.000 0.000 0.284 90 I C 0.999 177.170 176.117 0.090 0.000 1.124 90 I CA 0.295 61.640 61.300 0.074 0.000 1.417 90 I CB 1.294 39.356 38.000 0.105 0.000 1.396 90 I HN 0.677 nan 8.210 nan 0.000 0.571 91 S N 3.486 119.218 115.700 0.054 0.000 2.700 91 S HA 0.297 4.767 4.470 -0.000 0.000 0.272 91 S C 0.022 174.646 174.600 0.041 0.000 1.052 91 S CA -0.586 57.651 58.200 0.062 0.000 1.317 91 S CB 0.268 63.492 63.200 0.040 0.000 1.212 91 S HN 0.579 nan 8.310 nan 0.000 0.675 92 K N 1.260 121.679 120.400 0.031 0.000 2.535 92 K HA 0.585 4.905 4.320 -0.000 0.000 0.250 92 K C -1.744 174.875 176.600 0.032 0.000 0.948 92 K CA -0.341 55.960 56.287 0.023 0.000 0.796 92 K CB 2.168 34.673 32.500 0.007 0.000 1.216 92 K HN 0.245 nan 8.250 nan 0.000 0.432 93 I N 3.038 123.631 120.570 0.038 0.000 2.420 93 I HA 0.150 4.320 4.170 -0.000 0.000 0.282 93 I C 0.117 176.267 176.117 0.055 0.000 1.019 93 I CA -0.909 60.417 61.300 0.042 0.000 1.130 93 I CB 0.898 38.941 38.000 0.071 0.000 1.262 93 I HN 0.600 nan 8.210 nan 0.000 0.454 94 H N 6.502 125.542 119.070 -0.050 0.000 3.092 94 H HA -0.022 4.534 4.556 -0.000 0.000 0.332 94 H C 0.870 176.177 175.328 -0.036 0.000 1.029 94 H CA 1.219 57.240 56.048 -0.044 0.000 1.376 94 H CB 1.079 30.807 29.762 -0.057 0.000 1.329 94 H HN 0.666 nan 8.280 nan 0.000 0.598 95 E N 3.421 123.702 120.200 0.134 0.000 2.033 95 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 95 E C 1.193 177.939 176.600 0.244 0.000 1.011 95 E CA 1.018 57.514 56.400 0.161 0.000 0.815 95 E CB 0.144 29.870 29.700 0.042 0.000 0.755 95 E HN 0.461 nan 8.360 nan 0.000 0.451 96 K N 0.379 120.995 120.400 0.361 0.000 2.546 96 K HA 0.141 4.461 4.320 -0.000 0.000 0.198 96 K C 1.346 177.947 176.600 0.002 0.000 1.028 96 K CA 0.195 56.552 56.287 0.118 0.000 1.150 96 K CB 0.197 32.738 32.500 0.068 0.000 0.876 96 K HN 0.096 nan 8.250 nan 0.000 0.508 97 A N 0.165 122.979 122.820 -0.010 0.000 1.877 97 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 97 A C 1.707 179.189 177.584 -0.169 0.000 1.186 97 A CA 1.165 53.107 52.037 -0.159 0.000 0.620 97 A CB -0.466 18.376 19.000 -0.263 0.000 0.822 97 A HN 0.283 nan 8.150 nan 0.000 0.443 98 F N -0.078 119.912 119.950 0.067 0.000 2.754 98 F HA 0.033 4.560 4.527 -0.000 0.000 0.297 98 F C 2.458 178.255 175.800 -0.006 0.000 1.122 98 F CA 0.545 58.543 58.000 -0.004 0.000 1.400 98 F CB 0.074 39.046 39.000 -0.047 0.000 1.117 98 F HN 0.084 nan 8.300 nan 0.000 0.587 99 S N 1.050 116.836 115.700 0.144 0.000 2.387 99 S HA -0.159 4.311 4.470 -0.000 0.000 0.230 99 S C -0.393 174.243 174.600 0.060 0.000 1.035 99 S CA 1.436 59.689 58.200 0.088 0.000 1.014 99 S CB -1.299 61.937 63.200 0.061 0.000 0.836 99 S HN 0.316 nan 8.310 nan 0.000 0.466 100 P HA 0.049 nan 4.420 nan 0.000 0.234 100 P C 0.184 177.506 177.300 0.037 0.000 1.167 100 P CA 0.657 63.783 63.100 0.042 0.000 0.763 100 P CB -0.176 31.558 31.700 0.057 0.000 0.835 101 L N 0.373 121.626 121.223 0.049 0.000 3.035 101 L HA 0.265 4.605 4.340 -0.000 0.000 0.232 101 L C 2.178 179.055 176.870 0.012 0.000 1.341 101 L CA -0.350 54.506 54.840 0.026 0.000 1.177 101 L CB -0.304 41.769 42.059 0.023 0.000 1.555 101 L HN -0.145 nan 8.230 nan 0.000 0.473 102 R N 0.865 121.369 120.500 0.006 0.000 2.226 102 R HA -0.174 4.166 4.340 -0.000 0.000 0.246 102 R C 1.126 177.436 176.300 0.017 0.000 1.161 102 R CA 1.458 57.561 56.100 0.005 0.000 0.997 102 R CB 0.219 30.514 30.300 -0.007 0.000 0.870 102 R HN 0.422 nan 8.270 nan 0.000 0.465 103 K N -0.007 120.411 120.400 0.030 0.000 2.402 103 K HA 0.176 4.496 4.320 -0.000 0.000 0.204 103 K C 0.037 176.683 176.600 0.077 0.000 1.056 103 K CA -0.386 55.940 56.287 0.065 0.000 1.069 103 K CB 0.483 33.046 32.500 0.106 0.000 0.888 103 K HN 0.035 nan 8.250 nan 0.000 0.546 104 L N 2.683 123.921 121.223 0.026 0.000 2.700 104 L HA -0.103 4.237 4.340 -0.000 0.000 0.272 104 L C 0.466 177.302 176.870 -0.057 0.000 1.176 104 L CA 1.316 56.136 54.840 -0.034 0.000 0.961 104 L CB 0.396 42.401 42.059 -0.090 0.000 1.249 104 L HN 0.398 nan 8.230 nan 0.000 0.487 105 Q N 3.753 123.514 119.800 -0.066 0.000 2.349 105 Q HA 0.139 4.479 4.340 -0.000 0.000 0.209 105 Q C -0.090 175.787 176.000 -0.206 0.000 0.920 105 Q CA 0.562 56.326 55.803 -0.066 0.000 0.901 105 Q CB 0.711 29.522 28.738 0.122 0.000 1.021 105 Q HN 0.573 nan 8.270 nan 0.000 0.519 106 K N 1.190 121.335 120.400 -0.424 0.000 2.323 106 K HA 0.416 4.736 4.320 -0.000 0.000 0.259 106 K C -1.533 174.793 176.600 -0.457 0.000 0.947 106 K CA -0.603 55.397 56.287 -0.478 0.000 0.819 106 K CB 1.913 33.957 32.500 -0.760 0.000 1.109 106 K HN -0.106 nan 8.250 nan 0.000 0.429 107 L N 4.145 125.193 121.223 -0.291 0.000 2.454 107 L HA 0.342 4.682 4.340 -0.000 0.000 0.258 107 L C -1.843 175.042 176.870 0.024 0.000 1.025 107 L CA -0.485 54.230 54.840 -0.207 0.000 0.901 107 L CB 0.511 42.420 42.059 -0.249 0.000 1.210 107 L HN 0.412 nan 8.230 nan 0.000 0.457 108 Y N 6.231 126.483 120.300 -0.080 0.000 2.477 108 Y HA 0.460 5.010 4.550 -0.000 0.000 0.349 108 Y C 0.846 176.749 175.900 0.004 0.000 0.977 108 Y CA -1.421 56.656 58.100 -0.037 0.000 1.214 108 Y CB 0.597 39.032 38.460 -0.041 0.000 1.124 108 Y HN 0.563 nan 8.280 nan 0.000 0.521 109 I N -0.497 120.174 120.570 0.168 0.000 2.998 109 I HA 0.437 4.607 4.170 -0.000 0.000 0.338 109 I C -0.271 175.916 176.117 0.116 0.000 1.413 109 I CA -0.337 61.046 61.300 0.138 0.000 0.880 109 I CB 0.200 38.284 38.000 0.139 0.000 2.051 109 I HN 0.152 nan 8.210 nan 0.000 0.561 110 S N 1.674 117.436 115.700 0.103 0.000 2.603 110 S HA 0.312 4.782 4.470 -0.000 0.000 0.268 110 S C 0.350 175.001 174.600 0.086 0.000 1.317 110 S CA -0.350 57.906 58.200 0.093 0.000 1.012 110 S CB 0.731 63.967 63.200 0.060 0.000 0.926 110 S HN 0.528 nan 8.310 nan 0.000 0.539 111 K N 1.347 121.798 120.400 0.086 0.000 3.619 111 K HA -0.188 4.131 4.320 -0.000 0.000 0.275 111 K C -0.665 175.982 176.600 0.078 0.000 0.993 111 K CA 0.413 56.739 56.287 0.065 0.000 0.787 111 K CB -1.435 31.099 32.500 0.056 0.000 1.431 111 K HN 0.613 nan 8.250 nan 0.000 0.451 112 N N -0.963 117.780 118.700 0.072 0.000 2.774 112 N HA 0.223 4.963 4.740 -0.000 0.000 0.264 112 N C -0.269 175.295 175.510 0.090 0.000 1.415 112 N CA -0.798 52.332 53.050 0.134 0.000 0.815 112 N CB 1.009 39.580 38.487 0.140 0.000 1.514 112 N HN 0.190 nan 8.380 nan 0.000 0.523 113 H N 0.216 119.308 119.070 0.036 0.000 2.519 113 H HA 0.345 4.901 4.556 -0.000 0.000 0.289 113 H C 0.025 175.368 175.328 0.025 0.000 1.040 113 H CA -0.107 55.957 56.048 0.026 0.000 1.165 113 H CB -0.096 29.680 29.762 0.022 0.000 1.462 113 H HN 0.220 nan 8.280 nan 0.000 0.555 114 L N 1.152 122.445 121.223 0.118 0.000 2.605 114 L HA -0.103 4.236 4.340 -0.000 0.000 0.296 114 L C 0.927 177.825 176.870 0.047 0.000 1.255 114 L CA 0.332 55.220 54.840 0.080 0.000 0.879 114 L CB 0.560 42.662 42.059 0.072 0.000 1.124 114 L HN 0.240 nan 8.230 nan 0.000 0.507 115 V N -1.175 118.761 119.914 0.036 0.000 3.253 115 V HA 0.462 4.582 4.120 -0.000 0.000 0.320 115 V C -0.293 175.799 176.094 -0.003 0.000 1.442 115 V CA -0.104 62.204 62.300 0.014 0.000 1.097 115 V CB 0.307 32.141 31.823 0.017 0.000 1.008 115 V HN 0.861 nan 8.190 nan 0.000 0.463 116 E N 0.247 120.446 120.200 -0.002 0.000 2.472 116 E HA 0.326 4.676 4.350 -0.000 0.000 0.290 116 E C -1.150 175.438 176.600 -0.019 0.000 1.059 116 E CA -0.696 55.692 56.400 -0.019 0.000 0.861 116 E CB 0.864 30.550 29.700 -0.022 0.000 1.213 116 E HN 0.066 nan 8.360 nan 0.000 0.425 117 I N 4.359 124.901 120.570 -0.047 0.000 2.742 117 I HA 0.118 4.288 4.170 -0.000 0.000 0.287 117 I C -1.747 174.314 176.117 -0.094 0.000 1.186 117 I CA -1.153 60.098 61.300 -0.082 0.000 1.417 117 I CB -0.587 37.298 38.000 -0.191 0.000 1.377 117 I HN 0.472 nan 8.210 nan 0.000 0.556 118 P HA 0.095 nan 4.420 nan 0.000 0.266 118 P C -2.382 174.884 177.300 -0.056 0.000 1.195 118 P CA -0.426 62.687 63.100 0.022 0.000 0.768 118 P CB 0.044 31.825 31.700 0.136 0.000 0.838 119 P HA 0.299 nan 4.420 nan 0.000 0.287 119 P C -0.795 176.522 177.300 0.029 0.000 1.292 119 P CA -0.858 62.217 63.100 -0.041 0.000 0.879 119 P CB 0.464 32.148 31.700 -0.028 0.000 1.214 120 N N -2.232 116.467 118.700 -0.001 0.000 2.725 120 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 120 N C -0.681 174.855 175.510 0.043 0.000 1.103 120 N CA 0.174 53.245 53.050 0.035 0.000 0.707 120 N CB -2.136 36.398 38.487 0.078 0.000 1.043 120 N HN 0.238 nan 8.380 nan 0.000 0.553 121 L N -0.272 120.923 121.223 -0.048 0.000 2.483 121 L HA 0.288 4.628 4.340 -0.000 0.000 0.276 121 L C -1.509 175.307 176.870 -0.089 0.000 1.213 121 L CA -1.206 53.536 54.840 -0.163 0.000 0.843 121 L CB -0.404 41.505 42.059 -0.250 0.000 1.107 121 L HN -0.080 nan 8.230 nan 0.000 0.487 122 P HA 0.001 nan 4.420 nan 0.000 0.261 122 P C 0.470 177.750 177.300 -0.033 0.000 1.183 122 P CA 0.394 63.465 63.100 -0.048 0.000 0.761 122 P CB 0.583 32.241 31.700 -0.069 0.000 0.785 123 S N 1.999 117.695 115.700 -0.006 0.000 2.419 123 S HA -0.155 4.315 4.470 -0.000 0.000 0.235 123 S C 1.860 176.465 174.600 0.008 0.000 1.019 123 S CA 1.789 59.993 58.200 0.007 0.000 0.982 123 S CB -0.558 62.651 63.200 0.015 0.000 0.789 123 S HN 0.660 nan 8.310 nan 0.000 0.490 124 S N 1.108 116.811 115.700 0.005 0.000 2.399 124 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 124 S C 0.759 175.364 174.600 0.009 0.000 1.022 124 S CA 0.157 58.365 58.200 0.014 0.000 0.983 124 S CB -0.678 62.533 63.200 0.019 0.000 0.803 124 S HN 0.356 nan 8.310 nan 0.000 0.480 125 L N 3.287 124.499 121.223 -0.018 0.000 2.640 125 L HA 0.047 4.387 4.340 -0.000 0.000 0.280 125 L C 1.159 178.028 176.870 -0.002 0.000 1.229 125 L CA 0.304 55.123 54.840 -0.036 0.000 0.919 125 L CB 0.732 42.750 42.059 -0.069 0.000 1.168 125 L HN 0.256 nan 8.230 nan 0.000 0.496 126 V N 1.042 120.956 119.914 -0.000 0.000 3.048 126 V HA 0.334 4.454 4.120 -0.000 0.000 0.241 126 V C 0.572 176.679 176.094 0.022 0.000 1.129 126 V CA 0.384 62.696 62.300 0.020 0.000 1.128 126 V CB -0.134 31.710 31.823 0.035 0.000 0.849 126 V HN 0.807 nan 8.190 nan 0.000 0.475 127 E N 0.595 120.801 120.200 0.011 0.000 2.222 127 E HA 0.582 4.932 4.350 -0.000 0.000 0.267 127 E C -1.493 175.150 176.600 0.072 0.000 0.884 127 E CA -0.906 55.521 56.400 0.045 0.000 0.764 127 E CB 2.076 31.822 29.700 0.076 0.000 1.169 127 E HN 0.431 nan 8.360 nan 0.000 0.413 128 L N 4.564 125.841 121.223 0.091 0.000 2.415 128 L HA 0.475 4.815 4.340 -0.000 0.000 0.268 128 L C -1.372 175.566 176.870 0.113 0.000 0.984 128 L CA -0.345 54.558 54.840 0.105 0.000 0.853 128 L CB 1.183 43.299 42.059 0.095 0.000 1.215 128 L HN 0.513 nan 8.230 nan 0.000 0.419 129 R N 5.385 125.974 120.500 0.147 0.000 2.202 129 R HA 0.461 4.801 4.340 -0.000 0.000 0.334 129 R C -0.272 176.077 176.300 0.081 0.000 1.036 129 R CA -0.229 55.891 56.100 0.032 0.000 0.878 129 R CB 1.337 31.517 30.300 -0.200 0.000 1.067 129 R HN 0.792 nan 8.270 nan 0.000 0.457 130 I N 2.562 123.190 120.570 0.096 0.000 3.007 130 I HA 0.096 4.266 4.170 -0.000 0.000 0.333 130 I C -0.496 175.677 176.117 0.093 0.000 1.489 130 I CA -0.418 60.941 61.300 0.099 0.000 0.906 130 I CB -0.015 38.043 38.000 0.098 0.000 1.702 130 I HN 0.626 nan 8.210 nan 0.000 0.548 131 H N 1.289 120.363 119.070 0.007 0.000 2.603 131 H HA 0.143 4.699 4.556 -0.000 0.000 0.370 131 H C 0.257 175.581 175.328 -0.007 0.000 1.225 131 H CA 1.147 57.192 56.048 -0.005 0.000 1.410 131 H CB 0.638 30.378 29.762 -0.037 0.000 1.495 131 H HN 0.304 nan 8.280 nan 0.000 0.602 132 D N 0.884 121.248 120.400 -0.060 0.000 2.772 132 D HA -0.244 4.396 4.640 -0.000 0.000 0.233 132 D C -0.456 175.830 176.300 -0.024 0.000 1.143 132 D CA 0.749 54.763 54.000 0.024 0.000 0.700 132 D CB -0.873 40.006 40.800 0.132 0.000 1.076 132 D HN 0.548 nan 8.370 nan 0.000 0.430 133 N N -0.513 118.156 118.700 -0.051 0.000 2.867 133 N HA 0.413 5.153 4.740 -0.000 0.000 0.326 133 N C 0.825 176.298 175.510 -0.062 0.000 1.355 133 N CA -0.502 52.524 53.050 -0.039 0.000 0.830 133 N CB 0.690 39.177 38.487 -0.000 0.000 1.152 133 N HN -0.025 nan 8.380 nan 0.000 0.569 134 R N 0.072 120.546 120.500 -0.043 0.000 2.629 134 R HA 0.418 4.758 4.340 -0.000 0.000 0.408 134 R C -0.484 175.796 176.300 -0.033 0.000 1.057 134 R CA -0.221 55.853 56.100 -0.043 0.000 1.119 134 R CB 0.119 30.399 30.300 -0.034 0.000 1.403 134 R HN 0.410 nan 8.270 nan 0.000 0.576 135 I N 1.141 121.691 120.570 -0.035 0.000 2.505 135 I HA 0.019 4.189 4.170 -0.000 0.000 0.287 135 I C 1.412 177.489 176.117 -0.068 0.000 1.104 135 I CA 0.373 61.649 61.300 -0.040 0.000 1.387 135 I CB 0.768 38.750 38.000 -0.029 0.000 1.404 135 I HN 0.094 nan 8.210 nan 0.000 0.528 136 R N 4.926 125.385 120.500 -0.068 0.000 2.175 136 R HA 0.122 4.462 4.340 -0.000 0.000 0.202 136 R C -0.136 176.090 176.300 -0.125 0.000 1.018 136 R CA 0.542 56.591 56.100 -0.085 0.000 1.029 136 R CB 0.289 30.556 30.300 -0.056 0.000 0.959 136 R HN 0.591 nan 8.270 nan 0.000 0.480 137 K N -0.226 120.105 120.400 -0.115 0.000 2.464 137 K HA 0.411 4.731 4.320 -0.000 0.000 0.253 137 K C -1.341 175.188 176.600 -0.117 0.000 0.933 137 K CA -0.831 55.373 56.287 -0.138 0.000 0.801 137 K CB 2.732 35.183 32.500 -0.082 0.000 1.271 137 K HN -0.201 nan 8.250 nan 0.000 0.430 138 V N 3.292 123.126 119.914 -0.133 0.000 2.350 138 V HA 0.426 4.546 4.120 -0.000 0.000 0.285 138 V C -2.563 173.531 176.094 0.000 0.000 1.014 138 V CA -2.136 60.138 62.300 -0.043 0.000 0.831 138 V CB 1.267 33.108 31.823 0.030 0.000 1.000 138 V HN 0.767 nan 8.190 nan 0.000 0.433 139 P HA 0.332 nan 4.420 nan 0.000 0.318 139 P C 0.187 177.492 177.300 0.009 0.000 1.309 139 P CA -0.329 62.769 63.100 -0.005 0.000 0.736 139 P CB 0.678 32.362 31.700 -0.026 0.000 1.440 140 K N -0.797 119.610 120.400 0.012 0.000 2.025 140 K HA 0.083 4.402 4.320 -0.000 0.000 0.211 140 K C 1.973 178.591 176.600 0.029 0.000 1.029 140 K CA 1.099 57.401 56.287 0.026 0.000 0.948 140 K CB -1.544 30.973 32.500 0.028 0.000 0.768 140 K HN 0.365 nan 8.250 nan 0.000 0.446 141 G N 1.711 110.518 108.800 0.012 0.000 2.959 141 G HA2 0.015 3.975 3.960 -0.000 0.000 0.203 141 G HA3 0.015 3.975 3.960 -0.000 0.000 0.203 141 G C 1.247 176.133 174.900 -0.024 0.000 1.176 141 G CA 0.239 45.346 45.100 0.011 0.000 0.860 141 G HN 0.182 nan 8.290 nan 0.000 0.507 142 V N -0.550 119.324 119.914 -0.067 0.000 2.295 142 V HA -0.100 4.020 4.120 -0.000 0.000 0.246 142 V C 1.930 177.772 176.094 -0.420 0.000 1.049 142 V CA 1.311 63.444 62.300 -0.280 0.000 1.024 142 V CB -0.678 30.877 31.823 -0.448 0.000 0.648 142 V HN 0.356 nan 8.190 nan 0.000 0.447 143 F N -0.338 119.579 119.950 -0.055 0.000 2.664 143 F HA 0.321 4.848 4.527 -0.000 0.000 0.303 143 F C 2.316 178.115 175.800 -0.001 0.000 1.092 143 F CA 0.383 58.371 58.000 -0.021 0.000 1.305 143 F CB -0.366 38.632 39.000 -0.004 0.000 1.054 143 F HN -0.035 nan 8.300 nan 0.000 0.565 144 S N 0.854 116.633 115.700 0.133 0.000 2.372 144 S HA -0.228 4.242 4.470 -0.000 0.000 0.227 144 S C 2.512 177.157 174.600 0.074 0.000 1.044 144 S CA 2.038 60.293 58.200 0.091 0.000 1.050 144 S CB -0.731 62.499 63.200 0.049 0.000 0.901 144 S HN 0.519 nan 8.310 nan 0.000 0.447 145 G N 2.140 110.971 108.800 0.051 0.000 2.484 145 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.215 145 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.215 145 G C 0.407 175.338 174.900 0.053 0.000 1.219 145 G CA 0.701 45.825 45.100 0.040 0.000 0.791 145 G HN 0.568 nan 8.290 nan 0.000 0.550 146 L N -0.087 121.177 121.223 0.068 0.000 2.573 146 L HA 0.144 4.484 4.340 -0.000 0.000 0.290 146 L C 1.223 178.135 176.870 0.071 0.000 1.247 146 L CA 0.398 55.281 54.840 0.072 0.000 0.876 146 L CB 0.217 42.341 42.059 0.109 0.000 1.123 146 L HN 0.211 nan 8.230 nan 0.000 0.505 147 R N 1.630 122.161 120.500 0.052 0.000 2.569 147 R HA 0.207 4.547 4.340 -0.000 0.000 0.422 147 R C 0.156 176.479 176.300 0.037 0.000 0.980 147 R CA -0.109 56.018 56.100 0.044 0.000 1.164 147 R CB 0.375 30.696 30.300 0.036 0.000 1.520 147 R HN 0.720 nan 8.270 nan 0.000 0.567 148 N N -0.190 118.534 118.700 0.040 0.000 2.143 148 N HA 0.114 4.854 4.740 -0.000 0.000 0.229 148 N C 0.021 175.553 175.510 0.037 0.000 1.294 148 N CA -0.262 52.808 53.050 0.033 0.000 0.883 148 N CB 0.775 39.281 38.487 0.030 0.000 1.148 148 N HN -0.071 nan 8.380 nan 0.000 0.511 149 M N 1.930 121.560 119.600 0.050 0.000 2.162 149 M HA -0.046 4.434 4.480 -0.000 0.000 0.273 149 M C 1.157 177.480 176.300 0.039 0.000 1.189 149 M CA 1.398 56.732 55.300 0.057 0.000 1.132 149 M CB -0.324 32.329 32.600 0.088 0.000 1.358 149 M HN 0.437 nan 8.290 nan 0.000 0.430 150 N N -2.260 116.465 118.700 0.040 0.000 2.032 150 N HA 0.016 4.756 4.740 -0.000 0.000 0.240 150 N C -0.852 174.693 175.510 0.060 0.000 1.470 150 N CA -0.390 52.681 53.050 0.035 0.000 1.093 150 N CB -0.173 38.328 38.487 0.023 0.000 1.157 150 N HN 0.500 nan 8.380 nan 0.000 0.691 151 C N 1.231 120.562 119.300 0.050 0.000 2.599 151 C HA 0.738 5.198 4.460 -0.000 0.000 0.354 151 C C -1.602 173.420 174.990 0.053 0.000 1.092 151 C CA -0.462 58.567 59.018 0.018 0.000 1.280 151 C CB -0.083 27.600 27.740 -0.096 0.000 1.829 151 C HN 0.393 nan 8.230 nan 0.000 0.454 152 I N 5.420 126.063 120.570 0.121 0.000 2.529 152 I HA 0.313 4.483 4.170 -0.000 0.000 0.284 152 I C -0.653 175.560 176.117 0.159 0.000 1.088 152 I CA -0.187 61.195 61.300 0.136 0.000 1.062 152 I CB 1.561 39.649 38.000 0.147 0.000 1.218 152 I HN 0.540 nan 8.210 nan 0.000 0.442 153 E N 7.280 127.549 120.200 0.114 0.000 2.115 153 E HA 0.428 4.778 4.350 -0.000 0.000 0.282 153 E C -0.229 176.458 176.600 0.144 0.000 0.987 153 E CA -0.239 56.239 56.400 0.130 0.000 0.797 153 E CB 1.662 31.403 29.700 0.068 0.000 1.086 153 E HN 0.576 nan 8.360 nan 0.000 0.397 154 M N 1.611 121.292 119.600 0.135 0.000 2.414 154 M HA 0.233 4.713 4.480 -0.000 0.000 0.357 154 M C 0.832 177.116 176.300 -0.028 0.000 1.059 154 M CA -0.360 54.998 55.300 0.096 0.000 0.959 154 M CB 1.401 34.116 32.600 0.193 0.000 1.522 154 M HN 0.334 nan 8.290 nan 0.000 0.551 155 G N -0.309 108.422 108.800 -0.115 0.000 2.611 155 G HA2 0.416 4.376 3.960 -0.000 0.000 0.273 155 G HA3 0.416 4.376 3.960 -0.000 0.000 0.273 155 G C 0.966 175.407 174.900 -0.766 0.000 1.305 155 G CA 0.219 45.127 45.100 -0.320 0.000 1.010 155 G HN 0.585 nan 8.290 nan 0.000 0.509 156 G N -1.364 107.121 108.800 -0.526 0.000 2.168 156 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 156 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 156 G C 0.380 175.141 174.900 -0.232 0.000 0.997 156 G CA 0.517 45.384 45.100 -0.388 0.000 0.708 156 G HN 0.722 nan 8.290 nan 0.000 0.520 157 N N 0.355 118.946 118.700 -0.182 0.000 2.483 157 N HA 0.562 5.302 4.740 -0.000 0.000 0.285 157 N C -2.954 172.516 175.510 -0.066 0.000 1.210 157 N CA -1.395 51.593 53.050 -0.103 0.000 0.931 157 N CB 2.464 40.902 38.487 -0.082 0.000 1.220 157 N HN 0.031 nan 8.380 nan 0.000 0.542 158 P HA 0.306 nan 4.420 nan 0.000 0.241 158 P C -1.275 175.987 177.300 -0.065 0.000 1.696 158 P CA -0.297 62.775 63.100 -0.046 0.000 1.175 158 P CB 0.046 31.722 31.700 -0.040 0.000 1.551 159 L N -0.058 121.122 121.223 -0.071 0.000 2.436 159 L HA 0.665 5.005 4.340 -0.000 0.000 0.268 159 L C -0.309 176.519 176.870 -0.070 0.000 0.974 159 L CA -1.040 53.721 54.840 -0.132 0.000 0.826 159 L CB 2.691 44.574 42.059 -0.293 0.000 1.291 159 L HN -0.010 nan 8.230 nan 0.000 0.406 160 E N 1.612 121.781 120.200 -0.053 0.000 2.359 160 E HA 0.236 4.586 4.350 -0.000 0.000 0.255 160 E C 0.015 176.653 176.600 0.063 0.000 1.191 160 E CA -0.360 56.051 56.400 0.017 0.000 0.952 160 E CB 1.102 30.813 29.700 0.017 0.000 1.152 160 E HN 0.738 nan 8.360 nan 0.000 0.496 161 N N 0.084 118.870 118.700 0.143 0.000 2.166 161 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 161 N C 1.714 177.350 175.510 0.210 0.000 1.019 161 N CA 1.490 54.692 53.050 0.253 0.000 0.856 161 N CB 0.032 38.630 38.487 0.185 0.000 0.993 161 N HN 0.374 nan 8.380 nan 0.000 0.426 162 S N -0.608 115.155 115.700 0.105 0.000 2.440 162 S HA -0.097 4.373 4.470 -0.000 0.000 0.238 162 S C 2.107 176.732 174.600 0.042 0.000 1.010 162 S CA 1.105 59.348 58.200 0.071 0.000 0.972 162 S CB -0.939 62.285 63.200 0.040 0.000 0.774 162 S HN 0.402 nan 8.310 nan 0.000 0.501 163 G N 0.942 109.728 108.800 -0.022 0.000 2.402 163 G HA2 0.095 4.055 3.960 -0.000 0.000 0.216 163 G HA3 0.095 4.055 3.960 -0.000 0.000 0.216 163 G C 0.416 175.226 174.900 -0.150 0.000 1.162 163 G CA 0.108 45.127 45.100 -0.134 0.000 0.777 163 G HN 0.480 nan 8.290 nan 0.000 0.539 164 F N 0.260 120.244 119.950 0.058 0.000 2.472 164 F HA 0.432 4.959 4.527 -0.000 0.000 0.312 164 F C 0.799 176.628 175.800 0.047 0.000 1.256 164 F CA -0.119 57.921 58.000 0.067 0.000 1.275 164 F CB 0.571 39.643 39.000 0.120 0.000 1.228 164 F HN 0.080 nan 8.300 nan 0.000 0.567 165 E N 1.690 122.052 120.200 0.270 0.000 2.321 165 E HA 0.283 4.633 4.350 -0.000 0.000 0.278 165 E C -2.846 173.829 176.600 0.125 0.000 0.902 165 E CA -2.429 54.057 56.400 0.143 0.000 0.758 165 E CB 2.091 31.841 29.700 0.083 0.000 1.213 165 E HN 0.113 nan 8.360 nan 0.000 0.426 166 P HA -0.020 nan 4.420 nan 0.000 0.257 166 P C 0.468 177.810 177.300 0.069 0.000 1.162 166 P CA 1.538 64.683 63.100 0.075 0.000 0.762 166 P CB 0.116 31.848 31.700 0.053 0.000 0.753 167 G N 3.015 111.862 108.800 0.079 0.000 2.182 167 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.248 167 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.248 167 G C 0.979 175.920 174.900 0.068 0.000 1.042 167 G CA 0.208 45.353 45.100 0.074 0.000 0.775 167 G HN 0.702 nan 8.290 nan 0.000 0.501 168 A N -0.405 122.450 122.820 0.058 0.000 1.855 168 A HA 0.386 4.706 4.320 -0.000 0.000 0.215 168 A C 1.568 179.044 177.584 -0.181 0.000 1.191 168 A CA 1.774 53.777 52.037 -0.057 0.000 0.613 168 A CB -0.240 18.693 19.000 -0.111 0.000 0.829 168 A HN 0.770 nan 8.150 nan 0.000 0.442 169 F N 0.880 120.846 119.950 0.027 0.000 2.701 169 F HA 0.203 4.730 4.527 -0.000 0.000 0.295 169 F C 0.115 175.900 175.800 -0.026 0.000 1.165 169 F CA -0.957 56.981 58.000 -0.103 0.000 1.399 169 F CB -0.627 38.246 39.000 -0.213 0.000 0.996 169 F HN 0.078 nan 8.300 nan 0.000 0.513 170 D N 1.018 121.495 120.400 0.127 0.000 2.531 170 D HA 0.271 4.911 4.640 -0.000 0.000 0.239 170 D C 0.813 177.171 176.300 0.097 0.000 1.144 170 D CA 1.192 55.254 54.000 0.102 0.000 0.869 170 D CB 0.453 41.301 40.800 0.080 0.000 1.160 170 D HN 0.482 nan 8.370 nan 0.000 0.484 171 G N 3.250 112.095 108.800 0.076 0.000 2.269 171 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.237 171 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.237 171 G C -0.343 174.604 174.900 0.077 0.000 0.761 171 G CA 0.009 45.148 45.100 0.065 0.000 1.141 171 G HN 0.605 nan 8.290 nan 0.000 0.319 172 L N 1.902 123.163 121.223 0.064 0.000 2.367 172 L HA 0.353 4.693 4.340 -0.000 0.000 0.263 172 L C 0.409 177.294 176.870 0.026 0.000 1.473 172 L CA -0.826 54.051 54.840 0.061 0.000 0.807 172 L CB 0.345 42.449 42.059 0.076 0.000 0.968 172 L HN 0.406 nan 8.230 nan 0.000 0.520 173 K N 3.281 123.694 120.400 0.022 0.000 2.160 173 K HA 0.318 4.638 4.320 -0.000 0.000 0.263 173 K C -0.562 176.034 176.600 -0.005 0.000 1.120 173 K CA 0.169 56.459 56.287 0.004 0.000 1.115 173 K CB -0.271 32.234 32.500 0.008 0.000 0.971 173 K HN 0.393 nan 8.250 nan 0.000 0.400 174 L N 0.279 121.484 121.223 -0.030 0.000 2.388 174 L HA 0.410 4.750 4.340 -0.000 0.000 0.264 174 L C 0.154 176.989 176.870 -0.058 0.000 0.998 174 L CA -0.773 54.049 54.840 -0.031 0.000 0.817 174 L CB 1.350 43.395 42.059 -0.023 0.000 1.338 174 L HN 0.358 nan 8.230 nan 0.000 0.414 175 N N 0.162 118.842 118.700 -0.032 0.000 2.356 175 N HA 0.114 4.854 4.740 -0.000 0.000 0.178 175 N C -0.187 175.308 175.510 -0.025 0.000 1.075 175 N CA 0.178 53.195 53.050 -0.055 0.000 0.889 175 N CB 0.026 38.478 38.487 -0.058 0.000 0.999 175 N HN 0.694 nan 8.380 nan 0.000 0.464 176 Y N -0.123 120.113 120.300 -0.107 0.000 2.598 176 Y HA 0.656 5.206 4.550 -0.000 0.000 0.340 176 Y C -1.622 174.209 175.900 -0.115 0.000 1.038 176 Y CA -1.635 56.408 58.100 -0.095 0.000 1.100 176 Y CB 1.520 39.938 38.460 -0.070 0.000 1.281 176 Y HN -0.013 nan 8.280 nan 0.000 0.488 177 L N 5.084 126.120 121.223 -0.313 0.000 3.055 177 L HA 0.389 4.729 4.340 -0.000 0.000 0.261 177 L C -2.204 174.555 176.870 -0.185 0.000 0.939 177 L CA -0.427 54.350 54.840 -0.104 0.000 1.091 177 L CB 1.460 43.349 42.059 -0.282 0.000 1.690 177 L HN 0.782 nan 8.230 nan 0.000 0.520 178 R N 6.364 126.908 120.500 0.073 0.000 2.483 178 R HA 0.630 4.970 4.340 -0.000 0.000 0.303 178 R C -1.465 174.897 176.300 0.103 0.000 0.987 178 R CA -0.635 55.505 56.100 0.068 0.000 0.881 178 R CB 1.134 31.512 30.300 0.131 0.000 1.177 178 R HN 0.793 nan 8.270 nan 0.000 0.451 179 I N 4.645 125.263 120.570 0.080 0.000 2.661 179 I HA 0.104 4.274 4.170 -0.000 0.000 0.292 179 I C 0.630 176.817 176.117 0.116 0.000 1.189 179 I CA -0.451 60.918 61.300 0.115 0.000 1.123 179 I CB 0.692 38.785 38.000 0.156 0.000 1.709 179 I HN 0.579 nan 8.210 nan 0.000 0.566 180 S N 2.123 117.894 115.700 0.118 0.000 2.641 180 S HA 0.221 4.691 4.470 -0.000 0.000 0.261 180 S C 0.621 175.277 174.600 0.094 0.000 1.257 180 S CA -0.363 57.921 58.200 0.141 0.000 0.983 180 S CB 0.603 63.900 63.200 0.162 0.000 0.990 180 S HN 0.643 nan 8.310 nan 0.000 0.572 181 E N -1.074 119.205 120.200 0.132 0.000 2.294 181 E HA -0.249 4.101 4.350 -0.000 0.000 0.228 181 E C 0.351 176.972 176.600 0.036 0.000 1.253 181 E CA 0.424 56.873 56.400 0.082 0.000 0.716 181 E CB -2.469 27.234 29.700 0.004 0.000 1.184 181 E HN 0.777 nan 8.360 nan 0.000 0.374 182 A N 0.878 123.737 122.820 0.065 0.000 3.944 182 A HA 0.550 4.870 4.320 -0.000 0.000 0.151 182 A C 0.388 178.006 177.584 0.056 0.000 1.301 182 A CA -0.472 51.591 52.037 0.042 0.000 1.020 182 A CB 0.899 19.936 19.000 0.061 0.000 1.627 182 A HN 0.090 nan 8.150 nan 0.000 0.661 183 K N 0.563 120.998 120.400 0.057 0.000 2.792 183 K HA 0.322 4.642 4.320 -0.000 0.000 0.207 183 K C -0.959 175.686 176.600 0.076 0.000 1.103 183 K CA -0.221 56.099 56.287 0.054 0.000 1.048 183 K CB 0.453 32.970 32.500 0.028 0.000 0.777 183 K HN 0.328 nan 8.250 nan 0.000 0.468 184 L N 1.489 122.774 121.223 0.103 0.000 2.462 184 L HA 0.020 4.359 4.340 -0.000 0.000 0.272 184 L C 1.716 178.639 176.870 0.088 0.000 1.166 184 L CA 0.907 55.820 54.840 0.122 0.000 0.880 184 L CB 0.895 43.039 42.059 0.142 0.000 1.142 184 L HN 0.215 nan 8.230 nan 0.000 0.473 185 T N 0.997 115.600 114.554 0.082 0.000 3.015 185 T HA 0.246 4.595 4.350 -0.000 0.000 0.250 185 T C 0.582 175.315 174.700 0.055 0.000 1.057 185 T CA 0.493 62.630 62.100 0.061 0.000 1.066 185 T CB 0.340 69.240 68.868 0.054 0.000 0.959 185 T HN 0.739 nan 8.240 nan 0.000 0.488 186 G N 0.345 109.183 108.800 0.063 0.000 2.692 186 G HA2 0.593 4.553 3.960 -0.000 0.000 0.291 186 G HA3 0.593 4.553 3.960 -0.000 0.000 0.291 186 G C -1.196 173.735 174.900 0.051 0.000 1.423 186 G CA -1.007 44.123 45.100 0.049 0.000 0.843 186 G HN 0.370 nan 8.290 nan 0.000 0.486 187 I N 1.956 122.549 120.570 0.038 0.000 2.668 187 I HA 0.089 4.259 4.170 -0.000 0.000 0.285 187 I C -1.752 174.381 176.117 0.026 0.000 1.168 187 I CA -0.945 60.377 61.300 0.037 0.000 1.424 187 I CB 1.054 39.082 38.000 0.047 0.000 1.377 187 I HN 0.145 nan 8.210 nan 0.000 0.560 188 P HA 0.125 nan 4.420 nan 0.000 0.272 188 P C -0.200 177.109 177.300 0.015 0.000 1.223 188 P CA -0.198 62.872 63.100 -0.049 0.000 0.784 188 P CB 0.771 32.324 31.700 -0.244 0.000 0.923 189 K N 0.648 121.042 120.400 -0.009 0.000 2.329 189 K HA 0.030 4.350 4.320 -0.000 0.000 0.198 189 K C 0.188 176.794 176.600 0.011 0.000 1.085 189 K CA 0.531 56.798 56.287 -0.034 0.000 0.961 189 K CB 0.167 32.617 32.500 -0.083 0.000 0.971 189 K HN 0.558 nan 8.250 nan 0.000 0.502 190 D N 1.917 122.331 120.400 0.023 0.000 2.741 190 D HA 0.106 4.746 4.640 -0.000 0.000 0.233 190 D C -0.102 176.240 176.300 0.069 0.000 1.160 190 D CA -0.172 53.860 54.000 0.053 0.000 1.003 190 D CB 0.136 40.973 40.800 0.062 0.000 1.064 190 D HN -0.152 nan 8.370 nan 0.000 0.503 191 L N 0.582 121.840 121.223 0.058 0.000 2.492 191 L HA 0.528 4.868 4.340 -0.000 0.000 0.263 191 L C -2.187 174.633 176.870 -0.085 0.000 1.062 191 L CA -2.564 52.152 54.840 -0.207 0.000 0.817 191 L CB 0.395 42.153 42.059 -0.502 0.000 1.441 191 L HN -0.031 nan 8.230 nan 0.000 0.493 192 P HA 0.195 nan 4.420 nan 0.000 0.276 192 P C -0.175 177.085 177.300 -0.066 0.000 1.243 192 P CA -0.123 62.910 63.100 -0.111 0.000 0.768 192 P CB 0.462 32.061 31.700 -0.168 0.000 0.856 193 E N 1.047 121.257 120.200 0.017 0.000 2.204 193 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 193 E C 1.364 177.975 176.600 0.018 0.000 0.989 193 E CA 1.490 57.930 56.400 0.066 0.000 0.824 193 E CB -0.413 29.315 29.700 0.047 0.000 0.756 193 E HN 0.580 nan 8.360 nan 0.000 0.477 194 T N -0.061 114.480 114.554 -0.021 0.000 3.025 194 T HA -0.080 4.270 4.350 -0.000 0.000 0.270 194 T C 0.845 175.499 174.700 -0.076 0.000 1.126 194 T CA -0.080 61.998 62.100 -0.036 0.000 1.105 194 T CB -0.186 68.661 68.868 -0.034 0.000 0.884 194 T HN -0.093 nan 8.240 nan 0.000 0.522 195 L N 2.758 123.911 121.223 -0.118 0.000 2.640 195 L HA 0.087 4.427 4.340 -0.000 0.000 0.280 195 L C 1.112 177.881 176.870 -0.167 0.000 1.229 195 L CA 0.316 55.040 54.840 -0.193 0.000 0.919 195 L CB -0.345 41.508 42.059 -0.343 0.000 1.168 195 L HN 0.215 nan 8.230 nan 0.000 0.496 196 N N 2.254 120.834 118.700 -0.200 0.000 2.463 196 N HA 0.113 4.853 4.740 -0.000 0.000 0.183 196 N C -0.393 174.981 175.510 -0.227 0.000 1.064 196 N CA 0.159 53.054 53.050 -0.258 0.000 0.879 196 N CB 0.920 39.196 38.487 -0.351 0.000 1.148 196 N HN 0.646 nan 8.380 nan 0.000 0.451 197 E N 0.749 120.806 120.200 -0.237 0.000 2.288 197 E HA 0.453 4.803 4.350 -0.000 0.000 0.268 197 E C -1.379 174.995 176.600 -0.376 0.000 0.885 197 E CA -0.713 55.525 56.400 -0.269 0.000 0.767 197 E CB 2.997 32.557 29.700 -0.234 0.000 1.220 197 E HN -0.063 nan 8.360 nan 0.000 0.427 198 L N 1.917 122.920 121.223 -0.366 0.000 2.611 198 L HA 0.326 4.666 4.340 -0.000 0.000 0.263 198 L C -1.737 174.968 176.870 -0.276 0.000 0.969 198 L CA -0.138 54.499 54.840 -0.338 0.000 0.894 198 L CB 1.177 42.989 42.059 -0.412 0.000 1.229 198 L HN 0.570 nan 8.230 nan 0.000 0.416 199 H N 5.984 124.885 119.070 -0.281 0.000 2.529 199 H HA 0.585 5.141 4.556 -0.000 0.000 0.348 199 H C -0.607 174.681 175.328 -0.068 0.000 1.152 199 H CA -0.890 55.077 56.048 -0.135 0.000 1.202 199 H CB 2.550 32.260 29.762 -0.086 0.000 1.562 199 H HN 0.499 nan 8.280 nan 0.000 0.515 200 L N 1.996 123.284 121.223 0.109 0.000 3.519 200 L HA 0.028 4.368 4.340 -0.000 0.000 0.323 200 L C 0.417 177.373 176.870 0.144 0.000 1.289 200 L CA -0.095 54.804 54.840 0.097 0.000 1.039 200 L CB -0.395 41.690 42.059 0.042 0.000 1.438 200 L HN 0.737 nan 8.230 nan 0.000 0.619 201 D N -0.375 120.147 120.400 0.203 0.000 2.406 201 D HA -0.080 4.560 4.640 -0.000 0.000 0.234 201 D C -0.314 176.173 176.300 0.310 0.000 1.196 201 D CA 0.165 54.309 54.000 0.240 0.000 0.881 201 D CB 0.367 41.376 40.800 0.348 0.000 1.205 201 D HN 0.266 nan 8.370 nan 0.000 0.453 202 H N -0.782 118.375 119.070 0.145 0.000 2.794 202 H HA -0.123 4.433 4.556 -0.000 0.000 0.334 202 H C -0.466 174.919 175.328 0.095 0.000 1.154 202 H CA 0.836 56.954 56.048 0.117 0.000 1.129 202 H CB -1.390 28.405 29.762 0.056 0.000 1.600 202 H HN 0.413 nan 8.280 nan 0.000 0.410 203 N N 0.018 118.807 118.700 0.149 0.000 3.439 203 N HA 0.358 5.098 4.740 -0.000 0.000 0.343 203 N C 0.243 175.806 175.510 0.087 0.000 1.597 203 N CA -0.813 52.308 53.050 0.117 0.000 0.733 203 N CB 1.085 39.636 38.487 0.107 0.000 1.973 203 N HN 0.224 nan 8.380 nan 0.000 0.646 204 K N 0.780 121.224 120.400 0.073 0.000 2.726 204 K HA 0.454 4.774 4.320 -0.000 0.000 0.209 204 K C -0.239 176.390 176.600 0.048 0.000 1.082 204 K CA -0.164 56.156 56.287 0.056 0.000 1.081 204 K CB 0.148 32.679 32.500 0.051 0.000 0.830 204 K HN 0.413 nan 8.250 nan 0.000 0.470 205 I N 1.977 122.577 120.570 0.050 0.000 2.826 205 I HA -0.173 3.997 4.170 -0.000 0.000 0.295 205 I C 1.433 177.566 176.117 0.028 0.000 1.213 205 I CA 0.216 61.541 61.300 0.042 0.000 1.436 205 I CB 0.561 38.586 38.000 0.042 0.000 1.348 205 I HN 0.219 nan 8.210 nan 0.000 0.570 206 Q N 4.950 124.765 119.800 0.025 0.000 2.107 206 Q HA 0.291 4.630 4.340 -0.000 0.000 0.195 206 Q C 0.230 176.236 176.000 0.010 0.000 0.964 206 Q CA 0.832 56.645 55.803 0.016 0.000 0.833 206 Q CB 0.343 29.092 28.738 0.017 0.000 0.910 206 Q HN 0.835 nan 8.270 nan 0.000 0.465 207 A N 0.332 123.160 122.820 0.012 0.000 2.565 207 A HA 0.464 4.784 4.320 -0.000 0.000 0.298 207 A C -1.327 176.264 177.584 0.012 0.000 1.062 207 A CA -0.711 51.331 52.037 0.008 0.000 0.723 207 A CB 0.652 19.655 19.000 0.005 0.000 1.282 207 A HN 0.251 nan 8.150 nan 0.000 0.400 208 I N 2.118 122.696 120.570 0.013 0.000 2.337 208 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 208 I C 0.177 176.306 176.117 0.020 0.000 1.046 208 I CA 0.077 61.389 61.300 0.019 0.000 1.324 208 I CB 0.437 38.452 38.000 0.026 0.000 1.409 208 I HN 0.813 nan 8.210 nan 0.000 0.494 209 E N 4.780 124.991 120.200 0.018 0.000 2.790 209 E HA 0.092 4.442 4.350 -0.000 0.000 0.256 209 E C 0.572 177.194 176.600 0.038 0.000 1.246 209 E CA -0.687 55.725 56.400 0.020 0.000 1.041 209 E CB 0.863 30.568 29.700 0.008 0.000 1.272 209 E HN 0.667 nan 8.360 nan 0.000 0.603 210 L N 0.944 122.193 121.223 0.044 0.000 1.970 210 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 210 L C 1.387 178.314 176.870 0.095 0.000 1.071 210 L CA 2.095 56.993 54.840 0.097 0.000 0.751 210 L CB -0.402 41.706 42.059 0.082 0.000 0.889 210 L HN 0.461 nan 8.230 nan 0.000 0.432 211 E N -0.592 119.586 120.200 -0.036 0.000 2.479 211 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 211 E C 1.458 177.914 176.600 -0.241 0.000 1.049 211 E CA 0.306 56.584 56.400 -0.202 0.000 0.870 211 E CB -0.212 29.371 29.700 -0.194 0.000 0.944 211 E HN 0.445 nan 8.360 nan 0.000 0.492 212 D N 0.922 121.247 120.400 -0.125 0.000 2.205 212 D HA -0.194 4.446 4.640 -0.000 0.000 0.190 212 D C 1.210 177.370 176.300 -0.234 0.000 1.002 212 D CA 1.187 55.114 54.000 -0.121 0.000 0.848 212 D CB -0.104 40.680 40.800 -0.027 0.000 0.975 212 D HN 0.215 nan 8.370 nan 0.000 0.449 213 L N 0.915 122.049 121.223 -0.147 0.000 2.660 213 L HA 0.053 4.393 4.340 -0.000 0.000 0.238 213 L C 1.831 178.466 176.870 -0.391 0.000 1.161 213 L CA -0.387 54.352 54.840 -0.168 0.000 0.937 213 L CB -0.223 41.889 42.059 0.088 0.000 1.122 213 L HN 0.063 nan 8.230 nan 0.000 0.435 214 L N 1.680 122.532 121.223 -0.617 0.000 1.941 214 L HA -0.254 4.086 4.340 -0.000 0.000 0.224 214 L C 2.677 179.183 176.870 -0.607 0.000 1.081 214 L CA 2.181 56.483 54.840 -0.896 0.000 0.784 214 L CB -0.375 41.198 42.059 -0.811 0.000 0.894 214 L HN 0.420 nan 8.230 nan 0.000 0.436 215 R N -1.705 118.439 120.500 -0.592 0.000 2.328 215 R HA -0.065 4.275 4.340 -0.000 0.000 0.200 215 R C 0.540 176.763 176.300 -0.129 0.000 0.983 215 R CA 0.616 56.512 56.100 -0.340 0.000 1.062 215 R CB -0.973 29.165 30.300 -0.269 0.000 0.956 215 R HN 0.569 nan 8.270 nan 0.000 0.479 216 Y N 1.885 122.134 120.300 -0.085 0.000 2.881 216 Y HA 0.101 4.651 4.550 0.000 0.000 0.369 216 Y C 1.092 176.982 175.900 -0.017 0.000 1.066 216 Y CA -0.702 57.360 58.100 -0.063 0.000 1.616 216 Y CB 0.394 38.808 38.460 -0.077 0.000 1.436 216 Y HN 0.251 nan 8.280 nan 0.000 0.505 217 S N -0.538 115.238 115.700 0.128 0.000 2.711 217 S HA -0.075 4.395 4.470 -0.000 0.000 0.237 217 S C 0.657 175.319 174.600 0.104 0.000 0.971 217 S CA 0.357 58.622 58.200 0.108 0.000 0.964 217 S CB -0.370 62.877 63.200 0.078 0.000 0.775 217 S HN 0.522 nan 8.310 nan 0.000 0.540 218 K N 0.811 121.275 120.400 0.108 0.000 2.860 218 K HA 0.367 4.687 4.320 -0.000 0.000 0.204 218 K C -0.767 175.917 176.600 0.139 0.000 1.127 218 K CA -0.183 56.173 56.287 0.116 0.000 1.050 218 K CB 0.639 33.179 32.500 0.067 0.000 0.745 218 K HN 0.306 nan 8.250 nan 0.000 0.459 219 L N 0.748 122.057 121.223 0.145 0.000 2.395 219 L HA 0.287 4.627 4.340 -0.000 0.000 0.269 219 L C 0.742 177.823 176.870 0.351 0.000 1.133 219 L CA -0.274 54.650 54.840 0.140 0.000 0.812 219 L CB 0.405 42.495 42.059 0.053 0.000 1.125 219 L HN 0.252 nan 8.230 nan 0.000 0.452 220 Y N 0.748 121.010 120.300 -0.064 0.000 2.506 220 Y HA 0.200 4.750 4.550 -0.000 0.000 0.287 220 Y C 0.977 176.824 175.900 -0.088 0.000 1.147 220 Y CA -0.580 57.485 58.100 -0.058 0.000 1.241 220 Y CB 0.808 39.242 38.460 -0.042 0.000 1.279 220 Y HN 0.499 nan 8.280 nan 0.000 0.527 221 R N 0.598 121.125 120.500 0.046 0.000 2.832 221 R HA 0.559 4.899 4.340 -0.000 0.000 0.271 221 R C -1.834 174.329 176.300 -0.229 0.000 0.996 221 R CA -0.849 55.178 56.100 -0.122 0.000 0.977 221 R CB 2.263 32.466 30.300 -0.162 0.000 1.168 221 R HN -0.011 nan 8.270 nan 0.000 0.482 222 L N 0.499 121.547 121.223 -0.292 0.000 2.564 222 L HA 0.424 4.764 4.340 -0.000 0.000 0.259 222 L C -0.997 175.711 176.870 -0.269 0.000 1.101 222 L CA 0.006 54.682 54.840 -0.274 0.000 0.900 222 L CB 1.582 43.574 42.059 -0.112 0.000 1.110 222 L HN 0.722 nan 8.230 nan 0.000 0.468 223 G N 3.095 111.628 108.800 -0.445 0.000 2.370 223 G HA2 0.522 4.482 3.960 -0.000 0.000 0.272 223 G HA3 0.522 4.482 3.960 -0.000 0.000 0.272 223 G C 0.014 174.890 174.900 -0.040 0.000 1.208 223 G CA -0.325 44.659 45.100 -0.192 0.000 0.856 223 G HN 0.595 nan 8.290 nan 0.000 0.500 224 L N 2.671 123.920 121.223 0.043 0.000 3.333 224 L HA 0.256 4.596 4.340 -0.000 0.000 0.299 224 L C 1.659 178.568 176.870 0.065 0.000 1.256 224 L CA -0.513 54.356 54.840 0.048 0.000 1.037 224 L CB 0.390 42.464 42.059 0.023 0.000 1.423 224 L HN 0.697 nan 8.230 nan 0.000 0.605 225 G N -1.227 107.646 108.800 0.122 0.000 2.945 225 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.248 225 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.248 225 G C -0.065 174.868 174.900 0.056 0.000 1.250 225 G CA 0.071 45.236 45.100 0.108 0.000 0.886 225 G HN 0.616 nan 8.290 nan 0.000 0.609 226 H N -0.544 118.424 119.070 -0.169 0.000 2.284 226 H HA -0.134 4.422 4.556 -0.000 0.000 0.322 226 H C 0.734 175.970 175.328 -0.153 0.000 0.973 226 H CA 1.306 57.203 56.048 -0.253 0.000 1.076 226 H CB -1.052 28.310 29.762 -0.667 0.000 1.596 226 H HN 0.452 nan 8.280 nan 0.000 0.361 227 N N -0.150 118.537 118.700 -0.022 0.000 3.283 227 N HA 0.266 5.006 4.740 -0.000 0.000 0.338 227 N C 0.201 175.703 175.510 -0.012 0.000 1.517 227 N CA -0.654 52.399 53.050 0.005 0.000 0.733 227 N CB 1.151 39.649 38.487 0.018 0.000 1.797 227 N HN 0.340 nan 8.380 nan 0.000 0.637 228 Q N 0.791 120.591 119.800 0.001 0.000 2.182 228 Q HA 0.406 4.746 4.340 -0.000 0.000 0.270 228 Q C -0.446 175.549 176.000 -0.008 0.000 0.861 228 Q CA -0.199 55.601 55.803 -0.005 0.000 1.098 228 Q CB 0.449 29.192 28.738 0.008 0.000 1.188 228 Q HN 0.458 nan 8.270 nan 0.000 0.464 229 I N 0.988 121.549 120.570 -0.014 0.000 2.662 229 I HA -0.069 4.101 4.170 -0.000 0.000 0.285 229 I C 1.493 177.598 176.117 -0.020 0.000 1.161 229 I CA 0.534 61.827 61.300 -0.012 0.000 1.415 229 I CB 0.484 38.477 38.000 -0.012 0.000 1.385 229 I HN 0.195 nan 8.210 nan 0.000 0.552 230 R N 6.306 126.797 120.500 -0.014 0.000 2.103 230 R HA 0.265 4.605 4.340 -0.000 0.000 0.212 230 R C 0.094 176.383 176.300 -0.019 0.000 1.107 230 R CA 0.664 56.753 56.100 -0.018 0.000 1.025 230 R CB 0.370 30.663 30.300 -0.012 0.000 0.929 230 R HN 0.675 nan 8.270 nan 0.000 0.456 231 M N 0.884 120.476 119.600 -0.013 0.000 2.090 231 M HA 0.349 4.829 4.480 -0.000 0.000 0.277 231 M C -0.936 175.359 176.300 -0.009 0.000 0.935 231 M CA -0.610 54.681 55.300 -0.014 0.000 0.966 231 M CB 2.229 34.822 32.600 -0.013 0.000 1.635 231 M HN -0.157 nan 8.290 nan 0.000 0.446 232 I N 3.189 123.753 120.570 -0.011 0.000 2.322 232 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 232 I C -0.317 175.797 176.117 -0.005 0.000 1.060 232 I CA 0.545 61.843 61.300 -0.003 0.000 1.309 232 I CB 0.874 38.873 38.000 -0.001 0.000 1.415 232 I HN 1.011 nan 8.210 nan 0.000 0.492 233 E N 7.153 127.355 120.200 0.003 0.000 2.338 233 E HA 0.091 4.441 4.350 -0.000 0.000 0.272 233 E C -0.138 176.463 176.600 0.001 0.000 1.029 233 E CA -0.648 55.753 56.400 0.002 0.000 0.872 233 E CB 0.704 30.410 29.700 0.011 0.000 1.015 233 E HN 0.730 nan 8.360 nan 0.000 0.417 234 N N 3.316 122.008 118.700 -0.013 0.000 2.453 234 N HA 0.116 4.856 4.740 -0.000 0.000 0.253 234 N C 0.905 176.395 175.510 -0.034 0.000 1.252 234 N CA 0.496 53.529 53.050 -0.027 0.000 0.917 234 N CB 1.003 39.468 38.487 -0.038 0.000 1.117 234 N HN 0.772 nan 8.380 nan 0.000 0.442 235 G N -0.263 108.493 108.800 -0.074 0.000 2.320 235 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.242 235 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.242 235 G C 1.119 175.906 174.900 -0.189 0.000 1.033 235 G CA 1.339 46.348 45.100 -0.152 0.000 0.620 235 G HN 1.166 nan 8.290 nan 0.000 0.517 236 S N 0.598 116.300 115.700 0.004 0.000 2.356 236 S HA 0.080 4.550 4.470 -0.000 0.000 0.223 236 S C 2.200 176.878 174.600 0.130 0.000 1.032 236 S CA 1.557 59.859 58.200 0.169 0.000 1.005 236 S CB -0.414 62.863 63.200 0.127 0.000 0.867 236 S HN 0.656 nan 8.310 nan 0.000 0.449 237 L N 2.489 123.723 121.223 0.017 0.000 2.650 237 L HA 0.102 4.442 4.340 -0.000 0.000 0.235 237 L C 2.696 179.526 176.870 -0.067 0.000 1.149 237 L CA 0.686 55.534 54.840 0.014 0.000 0.887 237 L CB -0.622 41.445 42.059 0.013 0.000 1.021 237 L HN 0.608 nan 8.230 nan 0.000 0.441 238 S N -0.340 115.213 115.700 -0.244 0.000 2.436 238 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 238 S C 1.629 176.028 174.600 -0.335 0.000 1.014 238 S CA 0.453 58.442 58.200 -0.352 0.000 0.950 238 S CB -0.395 62.482 63.200 -0.539 0.000 0.784 238 S HN 0.404 nan 8.310 nan 0.000 0.504 239 F N 0.998 120.936 119.950 -0.019 0.000 2.699 239 F HA 0.301 4.828 4.527 -0.000 0.000 0.298 239 F C 0.381 176.177 175.800 -0.008 0.000 1.154 239 F CA -0.018 57.968 58.000 -0.023 0.000 1.457 239 F CB -0.116 38.858 39.000 -0.044 0.000 1.106 239 F HN 0.197 nan 8.300 nan 0.000 0.585 240 L N 1.148 122.439 121.223 0.114 0.000 2.923 240 L HA 0.261 4.601 4.340 -0.000 0.000 0.231 240 L C -1.448 175.444 176.870 0.037 0.000 1.300 240 L CA -2.015 52.878 54.840 0.088 0.000 1.184 240 L CB -0.910 41.196 42.059 0.078 0.000 1.511 240 L HN -0.192 nan 8.230 nan 0.000 0.448 241 P HA -0.210 nan 4.420 nan 0.000 0.219 241 P C 1.222 178.506 177.300 -0.026 0.000 1.158 241 P CA 1.721 64.819 63.100 -0.005 0.000 0.895 241 P CB 0.033 31.737 31.700 0.007 0.000 0.792 242 T N -4.556 109.988 114.554 -0.017 0.000 3.206 242 T HA 0.223 4.573 4.350 -0.000 0.000 0.253 242 T C 0.463 175.092 174.700 -0.119 0.000 1.042 242 T CA -0.536 61.511 62.100 -0.089 0.000 0.931 242 T CB -0.919 67.874 68.868 -0.125 0.000 1.029 242 T HN -0.157 nan 8.240 nan 0.000 0.564 243 L N 2.274 123.472 121.223 -0.042 0.000 2.601 243 L HA 0.211 4.551 4.340 -0.000 0.000 0.277 243 L C 1.201 178.023 176.870 -0.080 0.000 1.219 243 L CA 0.519 55.341 54.840 -0.030 0.000 0.915 243 L CB 0.291 42.353 42.059 0.004 0.000 1.160 243 L HN 0.148 nan 8.230 nan 0.000 0.494 244 R N 2.451 122.894 120.500 -0.094 0.000 2.221 244 R HA 0.288 4.628 4.340 -0.000 0.000 0.195 244 R C -0.312 175.955 176.300 -0.055 0.000 0.956 244 R CA 0.116 56.153 56.100 -0.107 0.000 1.064 244 R CB 0.487 30.691 30.300 -0.159 0.000 1.049 244 R HN 0.638 nan 8.270 nan 0.000 0.534 245 E N 1.008 121.180 120.200 -0.048 0.000 2.256 245 E HA 0.268 4.618 4.350 -0.000 0.000 0.268 245 E C -1.751 174.819 176.600 -0.051 0.000 0.877 245 E CA -0.747 55.620 56.400 -0.055 0.000 0.757 245 E CB 2.635 32.267 29.700 -0.112 0.000 1.183 245 E HN -0.167 nan 8.360 nan 0.000 0.418 246 L N 3.359 124.592 121.223 0.017 0.000 2.427 246 L HA 0.280 4.620 4.340 -0.000 0.000 0.264 246 L C -1.271 175.685 176.870 0.143 0.000 0.989 246 L CA -0.264 54.603 54.840 0.045 0.000 0.865 246 L CB 0.836 42.933 42.059 0.063 0.000 1.209 246 L HN 0.560 nan 8.230 nan 0.000 0.430 247 H N 5.713 124.748 119.070 -0.058 0.000 2.668 247 H HA 0.368 4.924 4.556 -0.000 0.000 0.303 247 H C -0.415 174.928 175.328 0.024 0.000 1.074 247 H CA -0.484 55.581 56.048 0.028 0.000 1.406 247 H CB 1.843 31.639 29.762 0.058 0.000 1.442 247 H HN 0.487 nan 8.280 nan 0.000 0.482 248 L N 4.787 126.063 121.223 0.088 0.000 3.425 248 L HA 0.062 4.402 4.340 -0.000 0.000 0.330 248 L C 0.118 176.932 176.870 -0.095 0.000 1.317 248 L CA -0.204 54.642 54.840 0.010 0.000 0.940 248 L CB -0.030 42.038 42.059 0.016 0.000 1.378 248 L HN 0.686 nan 8.230 nan 0.000 0.611 249 D N -1.222 119.065 120.400 -0.188 0.000 2.358 249 D HA 0.041 4.681 4.640 -0.000 0.000 0.244 249 D C -0.389 175.722 176.300 -0.315 0.000 1.163 249 D CA -0.217 53.517 54.000 -0.443 0.000 0.945 249 D CB 0.653 40.854 40.800 -0.998 0.000 1.152 249 D HN 0.232 nan 8.370 nan 0.000 0.451 250 N N 0.837 119.324 118.700 -0.355 0.000 2.708 250 N HA -0.135 4.605 4.740 -0.000 0.000 0.255 250 N C -0.765 174.612 175.510 -0.221 0.000 1.046 250 N CA 0.332 53.187 53.050 -0.325 0.000 0.715 250 N CB -0.799 37.321 38.487 -0.613 0.000 0.895 250 N HN 0.524 nan 8.380 nan 0.000 0.545 251 N N 0.023 118.623 118.700 -0.167 0.000 3.379 251 N HA 0.324 5.064 4.740 -0.000 0.000 0.350 251 N C -0.005 175.453 175.510 -0.087 0.000 1.553 251 N CA -0.603 52.382 53.050 -0.108 0.000 0.712 251 N CB 0.816 39.252 38.487 -0.084 0.000 1.880 251 N HN -0.005 nan 8.380 nan 0.000 0.648 252 K N 1.145 121.508 120.400 -0.061 0.000 2.514 252 K HA 0.375 4.695 4.320 -0.000 0.000 0.207 252 K C -0.059 176.513 176.600 -0.047 0.000 1.035 252 K CA -0.202 56.056 56.287 -0.048 0.000 1.113 252 K CB -0.014 32.466 32.500 -0.032 0.000 0.846 252 K HN 0.407 nan 8.250 nan 0.000 0.491 253 L N 1.680 122.868 121.223 -0.058 0.000 2.514 253 L HA -0.073 4.267 4.340 -0.000 0.000 0.280 253 L C 1.489 178.326 176.870 -0.055 0.000 1.223 253 L CA 0.333 55.140 54.840 -0.055 0.000 0.864 253 L CB 0.450 42.471 42.059 -0.063 0.000 1.118 253 L HN 0.193 nan 8.230 nan 0.000 0.494 254 S N 1.467 117.138 115.700 -0.049 0.000 2.520 254 S HA 0.182 4.652 4.470 -0.000 0.000 0.219 254 S C 0.294 174.861 174.600 -0.056 0.000 1.028 254 S CA -0.621 57.550 58.200 -0.048 0.000 0.921 254 S CB 0.413 63.589 63.200 -0.039 0.000 0.844 254 S HN 0.769 nan 8.310 nan 0.000 0.495 255 R N 0.022 120.485 120.500 -0.063 0.000 2.643 255 R HA 0.650 4.990 4.340 -0.000 0.000 0.269 255 R C -1.565 174.678 176.300 -0.095 0.000 1.037 255 R CA -0.995 55.056 56.100 -0.081 0.000 0.894 255 R CB 1.030 31.283 30.300 -0.079 0.000 1.238 255 R HN -0.064 nan 8.270 nan 0.000 0.459 256 V N 3.255 123.087 119.914 -0.136 0.000 2.583 256 V HA 0.037 4.157 4.120 -0.000 0.000 0.302 256 V C -1.539 174.476 176.094 -0.133 0.000 1.033 256 V CA -0.498 61.705 62.300 -0.162 0.000 1.194 256 V CB -0.436 31.164 31.823 -0.372 0.000 0.879 256 V HN 0.738 nan 8.190 nan 0.000 0.482 257 P HA 0.089 nan 4.420 nan 0.000 0.261 257 P C -0.163 177.105 177.300 -0.054 0.000 1.183 257 P CA 0.109 63.182 63.100 -0.045 0.000 0.761 257 P CB 0.456 32.152 31.700 -0.008 0.000 0.785 258 A N 3.209 125.996 122.820 -0.054 0.000 2.522 258 A HA 0.449 4.769 4.320 -0.000 0.000 0.256 258 A C 1.449 179.008 177.584 -0.043 0.000 1.086 258 A CA 0.779 52.781 52.037 -0.059 0.000 0.763 258 A CB -1.008 17.959 19.000 -0.055 0.000 1.024 258 A HN 0.846 nan 8.150 nan 0.000 0.502 259 G N 1.309 110.085 108.800 -0.039 0.000 2.421 259 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.188 259 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.188 259 G C 0.973 175.880 174.900 0.012 0.000 1.001 259 G CA 0.130 45.214 45.100 -0.027 0.000 0.693 259 G HN 0.602 nan 8.290 nan 0.000 0.479 260 L N 0.964 122.213 121.223 0.044 0.000 2.030 260 L HA -0.166 4.174 4.340 -0.000 0.000 0.222 260 L C 0.335 177.317 176.870 0.186 0.000 1.082 260 L CA 2.940 57.868 54.840 0.147 0.000 0.785 260 L CB -1.583 40.605 42.059 0.215 0.000 0.895 260 L HN 0.242 nan 8.230 nan 0.000 0.439 261 P HA -0.165 nan 4.420 nan 0.000 0.216 261 P C 0.791 178.136 177.300 0.074 0.000 1.153 261 P CA 1.514 64.704 63.100 0.149 0.000 0.858 261 P CB -0.100 31.656 31.700 0.095 0.000 0.789 262 D N -1.201 119.218 120.400 0.032 0.000 2.378 262 D HA -0.016 4.624 4.640 -0.000 0.000 0.227 262 D C 0.511 176.800 176.300 -0.019 0.000 1.012 262 D CA 0.531 54.527 54.000 -0.006 0.000 0.905 262 D CB -0.513 40.268 40.800 -0.033 0.000 0.895 262 D HN 0.235 nan 8.370 nan 0.000 0.532 263 L N 0.975 122.195 121.223 -0.004 0.000 2.358 263 L HA 0.173 4.513 4.340 -0.000 0.000 0.274 263 L C 1.101 177.935 176.870 -0.060 0.000 1.136 263 L CA -0.416 54.408 54.840 -0.026 0.000 0.970 263 L CB 0.684 42.742 42.059 -0.001 0.000 1.314 263 L HN -0.331 nan 8.230 nan 0.000 0.427 264 K N 1.795 122.156 120.400 -0.067 0.000 2.444 264 K HA -0.138 4.182 4.320 -0.000 0.000 0.200 264 K C 0.815 177.340 176.600 -0.124 0.000 1.045 264 K CA 1.214 57.448 56.287 -0.087 0.000 0.934 264 K CB -0.080 32.375 32.500 -0.076 0.000 0.756 264 K HN 0.380 nan 8.250 nan 0.000 0.477 265 L N -0.787 120.358 121.223 -0.129 0.000 3.184 265 L HA 0.230 4.570 4.340 -0.000 0.000 0.283 265 L C -0.633 176.139 176.870 -0.164 0.000 1.218 265 L CA -0.267 54.480 54.840 -0.155 0.000 1.028 265 L CB 0.241 42.208 42.059 -0.153 0.000 1.400 265 L HN 0.014 nan 8.230 nan 0.000 0.591 266 L N 0.623 121.751 121.223 -0.159 0.000 2.698 266 L HA -0.041 4.299 4.340 -0.000 0.000 0.272 266 L C 1.211 177.948 176.870 -0.221 0.000 1.154 266 L CA 1.196 55.964 54.840 -0.120 0.000 0.964 266 L CB 0.227 42.268 42.059 -0.030 0.000 1.272 266 L HN 0.359 nan 8.230 nan 0.000 0.483 267 Q N 3.145 122.879 119.800 -0.109 0.000 2.352 267 Q HA 0.253 4.593 4.340 -0.000 0.000 0.212 267 Q C -0.658 175.384 176.000 0.070 0.000 0.888 267 Q CA 0.160 55.918 55.803 -0.075 0.000 0.934 267 Q CB 1.140 29.845 28.738 -0.055 0.000 1.093 267 Q HN 0.518 nan 8.270 nan 0.000 0.523 268 V N -0.079 119.895 119.914 0.101 0.000 2.610 268 V HA 0.379 4.499 4.120 -0.000 0.000 0.288 268 V C -1.602 174.564 176.094 0.119 0.000 1.055 268 V CA -0.727 61.651 62.300 0.129 0.000 0.902 268 V CB 1.664 33.508 31.823 0.034 0.000 1.030 268 V HN -0.125 nan 8.190 nan 0.000 0.448 269 V N 8.173 128.200 119.914 0.188 0.000 2.472 269 V HA 0.605 4.725 4.120 -0.000 0.000 0.290 269 V C -0.951 175.280 176.094 0.229 0.000 1.037 269 V CA -0.294 62.107 62.300 0.168 0.000 0.908 269 V CB 1.824 33.761 31.823 0.190 0.000 0.985 269 V HN 0.849 nan 8.190 nan 0.000 0.454 270 Y N 6.417 126.713 120.300 -0.007 0.000 2.334 270 Y HA 0.446 4.996 4.550 -0.000 0.000 0.336 270 Y C 0.705 176.476 175.900 -0.215 0.000 0.960 270 Y CA -0.844 57.182 58.100 -0.124 0.000 1.164 270 Y CB 1.815 40.110 38.460 -0.275 0.000 1.155 270 Y HN 0.496 nan 8.280 nan 0.000 0.478 271 L N 4.036 125.169 121.223 -0.149 0.000 3.135 271 L HA 0.074 4.414 4.340 -0.000 0.000 0.279 271 L C 0.765 177.396 176.870 -0.398 0.000 1.200 271 L CA -0.247 54.458 54.840 -0.226 0.000 1.016 271 L CB 0.104 42.119 42.059 -0.074 0.000 1.391 271 L HN 0.685 nan 8.230 nan 0.000 0.588 272 H N -1.080 117.690 119.070 -0.500 0.000 2.913 272 H HA -0.027 4.529 4.556 -0.000 0.000 0.365 272 H C 0.180 175.215 175.328 -0.489 0.000 1.155 272 H CA 0.761 56.324 56.048 -0.809 0.000 1.417 272 H CB 0.361 29.043 29.762 -1.799 0.000 1.386 272 H HN 0.016 nan 8.280 nan 0.000 0.614 273 T N 1.014 115.394 114.554 -0.289 0.000 4.146 273 T HA -0.198 4.152 4.350 -0.000 0.000 0.336 273 T C 0.535 175.140 174.700 -0.159 0.000 0.762 273 T CA 1.147 63.159 62.100 -0.147 0.000 1.914 273 T CB -1.258 67.576 68.868 -0.057 0.000 1.897 273 T HN 0.714 nan 8.240 nan 0.000 0.862 274 N N 0.678 119.275 118.700 -0.171 0.000 2.577 274 N HA 0.398 5.138 4.740 -0.000 0.000 0.296 274 N C 0.878 176.334 175.510 -0.090 0.000 1.357 274 N CA -0.331 52.639 53.050 -0.134 0.000 0.896 274 N CB 0.286 38.690 38.487 -0.139 0.000 1.102 274 N HN 0.331 nan 8.380 nan 0.000 0.506 275 N N -0.354 118.300 118.700 -0.075 0.000 2.475 275 N HA 0.308 5.048 4.740 -0.000 0.000 0.272 275 N C -1.283 174.196 175.510 -0.052 0.000 1.482 275 N CA -0.098 52.919 53.050 -0.055 0.000 0.863 275 N CB 0.091 38.551 38.487 -0.045 0.000 1.400 275 N HN 0.345 nan 8.380 nan 0.000 0.489 276 I N 0.519 121.052 120.570 -0.061 0.000 2.533 276 I HA 0.015 4.185 4.170 -0.000 0.000 0.284 276 I C 1.438 177.526 176.117 -0.048 0.000 1.109 276 I CA 0.278 61.542 61.300 -0.060 0.000 1.412 276 I CB 1.379 39.338 38.000 -0.070 0.000 1.396 276 I HN 0.231 nan 8.210 nan 0.000 0.543 277 T N 5.274 119.800 114.554 -0.047 0.000 3.056 277 T HA 0.074 4.424 4.350 -0.000 0.000 0.241 277 T C 0.646 175.320 174.700 -0.043 0.000 1.006 277 T CA 0.322 62.398 62.100 -0.041 0.000 1.115 277 T CB 0.266 69.112 68.868 -0.036 0.000 0.939 277 T HN 0.546 nan 8.240 nan 0.000 0.462 278 K N 1.159 121.529 120.400 -0.051 0.000 2.270 278 K HA 0.591 4.911 4.320 -0.000 0.000 0.255 278 K C -1.690 174.863 176.600 -0.077 0.000 0.936 278 K CA -0.670 55.584 56.287 -0.055 0.000 0.809 278 K CB 2.158 34.626 32.500 -0.052 0.000 1.131 278 K HN 0.035 nan 8.250 nan 0.000 0.427 279 V N 3.683 123.550 119.914 -0.080 0.000 2.266 279 V HA 0.262 4.382 4.120 -0.000 0.000 0.266 279 V C 0.595 176.595 176.094 -0.157 0.000 1.036 279 V CA -0.864 61.358 62.300 -0.129 0.000 0.828 279 V CB 0.665 32.428 31.823 -0.099 0.000 1.081 279 V HN 0.993 nan 8.190 nan 0.000 0.449 280 G N 2.434 111.133 108.800 -0.167 0.000 2.497 280 G HA2 0.136 4.096 3.960 -0.000 0.000 0.228 280 G HA3 0.136 4.096 3.960 -0.000 0.000 0.228 280 G C 1.147 175.941 174.900 -0.176 0.000 1.190 280 G CA 0.234 45.241 45.100 -0.154 0.000 0.857 280 G HN 0.498 nan 8.290 nan 0.000 0.526 281 V N 1.807 121.647 119.914 -0.123 0.000 2.427 281 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 281 V C 1.677 177.707 176.094 -0.106 0.000 1.051 281 V CA 1.830 64.062 62.300 -0.112 0.000 1.048 281 V CB -0.401 31.384 31.823 -0.064 0.000 0.666 281 V HN 0.647 nan 8.190 nan 0.000 0.456 282 N N 0.146 118.788 118.700 -0.097 0.000 2.376 282 N HA 0.090 4.830 4.740 -0.000 0.000 0.249 282 N C 0.452 175.891 175.510 -0.119 0.000 1.140 282 N CA 0.087 53.097 53.050 -0.067 0.000 0.870 282 N CB 0.367 38.832 38.487 -0.037 0.000 1.124 282 N HN 0.394 nan 8.380 nan 0.000 0.505 283 D N -0.896 119.353 120.400 -0.251 0.000 2.249 283 D HA 0.067 4.707 4.640 -0.000 0.000 0.205 283 D C 0.767 176.767 176.300 -0.499 0.000 0.962 283 D CA 0.832 54.557 54.000 -0.458 0.000 0.860 283 D CB 0.209 40.556 40.800 -0.755 0.000 0.955 283 D HN 0.214 nan 8.370 nan 0.000 0.505 284 F N -0.333 119.590 119.950 -0.044 0.000 2.549 284 F HA 0.220 4.747 4.527 0.000 0.000 0.275 284 F C 1.097 177.020 175.800 0.205 0.000 0.990 284 F CA -0.382 57.606 58.000 -0.020 0.000 1.274 284 F CB -0.108 38.750 39.000 -0.236 0.000 1.064 284 F HN -0.174 nan 8.300 nan 0.000 0.715 285 c N 1.854 120.647 118.600 0.322 0.000 2.362 285 c HA 0.523 5.092 4.570 -0.000 0.000 0.363 285 c C -2.065 172.138 174.090 0.189 0.000 1.220 285 c CA -1.250 55.260 56.329 0.301 0.000 2.379 285 c CB 0.863 43.517 42.510 0.239 0.000 2.351 285 c HN 0.038 nan 8.230 nan 0.000 0.582 286 P HA 0.286 nan 4.420 nan 0.000 0.282 286 P C 0.469 177.833 177.300 0.107 0.000 1.259 286 P CA -0.308 62.865 63.100 0.121 0.000 0.826 286 P CB 0.489 32.261 31.700 0.120 0.000 1.064 287 V N 0.938 120.893 119.914 0.069 0.000 2.343 287 V HA -0.057 4.063 4.120 -0.000 0.000 0.247 287 V C 1.515 177.656 176.094 0.078 0.000 1.051 287 V CA 2.313 64.647 62.300 0.057 0.000 1.036 287 V CB -1.312 30.528 31.823 0.030 0.000 0.654 287 V HN 0.849 nan 8.190 nan 0.000 0.451 288 G N -0.836 108.013 108.800 0.081 0.000 4.519 288 G HA2 0.387 4.347 3.960 -0.000 0.000 0.336 288 G HA3 0.387 4.347 3.960 -0.000 0.000 0.336 288 G C -0.266 174.702 174.900 0.113 0.000 1.491 288 G CA -0.684 44.469 45.100 0.089 0.000 1.008 288 G HN 0.256 nan 8.290 nan 0.000 0.515 289 F N 1.838 121.810 119.950 0.037 0.000 2.216 289 F HA 0.031 4.558 4.527 -0.000 0.000 0.442 289 F C 0.680 176.490 175.800 0.017 0.000 0.870 289 F CA 0.690 58.714 58.000 0.040 0.000 1.084 289 F CB 0.724 39.766 39.000 0.070 0.000 0.839 289 F HN 0.374 nan 8.300 nan 0.000 0.524 290 G N 5.918 114.462 108.800 -0.427 0.000 2.544 290 G HA2 0.396 4.356 3.960 -0.000 0.000 0.313 290 G HA3 0.396 4.356 3.960 -0.000 0.000 0.313 290 G C 0.076 174.631 174.900 -0.574 0.000 1.316 290 G CA -0.302 44.452 45.100 -0.578 0.000 0.944 290 G HN 0.894 nan 8.290 nan 0.000 0.489 291 V N 2.836 122.354 119.914 -0.660 0.000 2.527 291 V HA -0.275 3.845 4.120 -0.000 0.000 0.255 291 V C 2.889 178.911 176.094 -0.120 0.000 1.081 291 V CA 3.194 65.339 62.300 -0.258 0.000 1.092 291 V CB -0.538 31.173 31.823 -0.186 0.000 0.673 291 V HN 0.917 nan 8.190 nan 0.000 0.470 292 K N 2.207 122.519 120.400 -0.147 0.000 2.044 292 K HA -0.266 4.054 4.320 -0.000 0.000 0.224 292 K C 1.293 177.836 176.600 -0.095 0.000 1.056 292 K CA 2.240 58.465 56.287 -0.104 0.000 0.962 292 K CB -0.867 31.573 32.500 -0.099 0.000 0.730 292 K HN 0.785 nan 8.250 nan 0.000 0.453 293 R N 0.802 121.250 120.500 -0.087 0.000 2.541 293 R HA 0.609 4.949 4.340 -0.000 0.000 0.263 293 R C -0.363 175.817 176.300 -0.200 0.000 1.112 293 R CA -0.486 55.543 56.100 -0.118 0.000 1.170 293 R CB 0.810 31.056 30.300 -0.091 0.000 1.167 293 R HN 0.238 nan 8.270 nan 0.000 0.582 294 A N 0.667 123.348 122.820 -0.232 0.000 2.264 294 A HA 0.382 4.702 4.320 -0.000 0.000 0.304 294 A C -0.973 176.419 177.584 -0.320 0.000 1.100 294 A CA -0.832 51.035 52.037 -0.283 0.000 0.839 294 A CB 0.215 19.096 19.000 -0.199 0.000 1.121 294 A HN 0.672 nan 8.150 nan 0.000 0.496 295 Y N -0.476 119.772 120.300 -0.087 0.000 2.304 295 Y HA 0.295 4.845 4.550 -0.000 0.000 0.327 295 Y C -0.231 175.619 175.900 -0.084 0.000 1.209 295 Y CA 0.132 58.197 58.100 -0.058 0.000 1.299 295 Y CB 0.603 39.056 38.460 -0.011 0.000 1.249 295 Y HN 0.583 nan 8.280 nan 0.000 0.519 296 Y N 1.117 121.521 120.300 0.172 0.000 2.411 296 Y HA -0.030 4.520 4.550 -0.000 0.000 0.333 296 Y C 1.173 177.103 175.900 0.049 0.000 1.186 296 Y CA 0.337 58.479 58.100 0.071 0.000 1.381 296 Y CB 0.433 38.901 38.460 0.015 0.000 1.273 296 Y HN 0.671 nan 8.280 nan 0.000 0.546 297 N N 0.394 119.207 118.700 0.189 0.000 2.197 297 N HA 0.231 4.971 4.740 -0.000 0.000 0.201 297 N C -0.380 175.188 175.510 0.097 0.000 1.148 297 N CA 0.106 53.222 53.050 0.110 0.000 0.883 297 N CB 0.495 39.026 38.487 0.074 0.000 1.012 297 N HN 0.833 nan 8.380 nan 0.000 0.507 298 G N 1.026 109.899 108.800 0.122 0.000 2.617 298 G HA2 0.403 4.363 3.960 -0.000 0.000 0.305 298 G HA3 0.403 4.363 3.960 -0.000 0.000 0.305 298 G C -1.720 173.215 174.900 0.058 0.000 1.436 298 G CA -0.519 44.640 45.100 0.097 0.000 1.036 298 G HN 0.053 nan 8.290 nan 0.000 0.589 299 I N 2.364 122.884 120.570 -0.084 0.000 2.500 299 I HA 0.349 4.519 4.170 -0.000 0.000 0.286 299 I C 0.350 176.373 176.117 -0.157 0.000 1.063 299 I CA -0.846 60.317 61.300 -0.229 0.000 1.062 299 I CB 2.269 39.878 38.000 -0.653 0.000 1.223 299 I HN 0.583 nan 8.210 nan 0.000 0.435 300 S N 6.000 121.674 115.700 -0.044 0.000 2.525 300 S HA 0.586 5.056 4.470 -0.000 0.000 0.278 300 S C -0.123 174.353 174.600 -0.206 0.000 1.234 300 S CA -0.451 57.713 58.200 -0.060 0.000 1.058 300 S CB 2.516 65.686 63.200 -0.049 0.000 0.983 300 S HN 0.598 nan 8.310 nan 0.000 0.495 301 L N 1.619 122.706 121.223 -0.227 0.000 3.316 301 L HA 0.416 4.756 4.340 -0.000 0.000 0.300 301 L C 0.072 176.861 176.870 -0.135 0.000 1.128 301 L CA -0.186 54.438 54.840 -0.359 0.000 1.111 301 L CB -0.366 41.138 42.059 -0.926 0.000 1.687 301 L HN 0.833 nan 8.230 nan 0.000 0.594 302 F N 0.146 120.231 119.950 0.224 0.000 2.668 302 F HA 0.112 4.639 4.527 0.000 0.000 0.338 302 F C 1.214 177.092 175.800 0.130 0.000 1.194 302 F CA 0.071 58.214 58.000 0.238 0.000 1.385 302 F CB -0.389 38.678 39.000 0.111 0.000 1.088 302 F HN 0.174 nan 8.300 nan 0.000 0.624 303 N N 0.827 119.674 118.700 0.245 0.000 2.754 303 N HA -0.261 4.479 4.740 -0.000 0.000 0.248 303 N C -1.477 174.031 175.510 -0.003 0.000 1.093 303 N CA 0.881 53.996 53.050 0.109 0.000 0.699 303 N CB -1.454 37.117 38.487 0.140 0.000 1.016 303 N HN 0.784 nan 8.380 nan 0.000 0.552 304 N N -0.055 118.658 118.700 0.022 0.000 2.249 304 N HA 0.380 5.120 4.740 -0.000 0.000 0.296 304 N C -2.603 172.911 175.510 0.006 0.000 1.051 304 N CA -1.212 51.834 53.050 -0.007 0.000 0.815 304 N CB 1.664 40.135 38.487 -0.026 0.000 1.487 304 N HN -0.107 nan 8.380 nan 0.000 0.475 305 P HA 0.098 nan 4.420 nan 0.000 0.264 305 P C -1.104 176.169 177.300 -0.045 0.000 1.537 305 P CA 0.197 63.278 63.100 -0.033 0.000 1.189 305 P CB 0.148 31.830 31.700 -0.030 0.000 1.687 306 V N 5.323 125.196 119.914 -0.069 0.000 3.230 306 V HA 0.186 4.306 4.120 -0.000 0.000 0.243 306 V C -2.862 173.132 176.094 -0.168 0.000 1.532 306 V CA -1.197 61.045 62.300 -0.096 0.000 0.923 306 V CB 1.943 33.759 31.823 -0.011 0.000 1.098 306 V HN 0.240 nan 8.190 nan 0.000 0.491 307 P HA 0.266 nan 4.420 nan 0.000 0.274 307 P C 0.823 177.586 177.300 -0.895 0.000 1.237 307 P CA 0.065 62.554 63.100 -1.019 0.000 0.793 307 P CB 0.669 31.105 31.700 -2.106 0.000 0.977 308 Y N 0.474 120.329 120.300 -0.742 0.000 2.081 308 Y HA -0.216 4.334 4.550 -0.000 0.000 0.280 308 Y C 2.151 177.956 175.900 -0.159 0.000 1.163 308 Y CA 1.024 58.837 58.100 -0.479 0.000 1.135 308 Y CB -1.915 36.314 38.460 -0.385 0.000 0.970 308 Y HN 0.439 nan 8.280 nan 0.000 0.498 309 W N 1.620 122.952 121.300 0.052 0.000 2.747 309 W HA 0.112 4.772 4.660 -0.000 0.000 0.244 309 W C 1.174 177.733 176.519 0.068 0.000 1.270 309 W CA 0.486 57.932 57.345 0.169 0.000 1.333 309 W CB -0.559 28.893 29.460 -0.013 0.000 1.139 309 W HN 0.184 nan 8.180 nan 0.000 0.662 310 E N 0.422 120.549 120.200 -0.122 0.000 2.460 310 E HA 0.051 4.401 4.350 -0.000 0.000 0.200 310 E C 0.100 176.725 176.600 0.042 0.000 1.011 310 E CA 0.063 56.443 56.400 -0.033 0.000 0.912 310 E CB 0.421 30.009 29.700 -0.186 0.000 0.953 310 E HN 0.047 nan 8.360 nan 0.000 0.494 311 V N 2.127 122.102 119.914 0.101 0.000 2.313 311 V HA 0.269 4.389 4.120 -0.000 0.000 0.278 311 V C -0.518 175.634 176.094 0.097 0.000 1.017 311 V CA -0.642 61.719 62.300 0.101 0.000 0.823 311 V CB 0.958 32.892 31.823 0.185 0.000 1.010 311 V HN 0.224 nan 8.190 nan 0.000 0.443 312 Q N 7.653 127.475 119.800 0.037 0.000 2.369 312 Q HA 0.075 4.415 4.340 -0.000 0.000 0.295 312 Q C -1.635 174.375 176.000 0.017 0.000 1.075 312 Q CA -0.223 55.603 55.803 0.038 0.000 0.941 312 Q CB 1.284 30.027 28.738 0.008 0.000 1.260 312 Q HN 0.589 nan 8.270 nan 0.000 0.417 313 P HA -0.144 nan 4.420 nan 0.000 0.215 313 P C 0.581 177.910 177.300 0.048 0.000 1.157 313 P CA 1.793 64.950 63.100 0.095 0.000 0.863 313 P CB -0.125 31.632 31.700 0.096 0.000 0.787 314 A N -0.761 122.072 122.820 0.022 0.000 2.117 314 A HA -0.283 4.037 4.320 -0.000 0.000 0.224 314 A C 2.184 179.750 177.584 -0.030 0.000 1.167 314 A CA 2.444 54.486 52.037 0.008 0.000 0.664 314 A CB -2.085 16.918 19.000 0.004 0.000 0.811 314 A HN 0.203 nan 8.150 nan 0.000 0.470 315 T N -1.059 113.416 114.554 -0.133 0.000 2.833 315 T HA -0.055 4.295 4.350 -0.000 0.000 0.269 315 T C 0.304 174.825 174.700 -0.298 0.000 1.054 315 T CA 1.179 63.105 62.100 -0.289 0.000 1.135 315 T CB -0.329 68.220 68.868 -0.531 0.000 0.869 315 T HN 0.446 nan 8.240 nan 0.000 0.466 316 F N 1.751 121.760 119.950 0.097 0.000 2.975 316 F HA 0.362 4.889 4.527 -0.000 0.000 0.311 316 F C 1.515 177.342 175.800 0.045 0.000 1.239 316 F CA -1.342 56.692 58.000 0.056 0.000 1.282 316 F CB -0.346 38.660 39.000 0.010 0.000 1.071 316 F HN 0.079 nan 8.300 nan 0.000 0.516 317 R N -0.390 120.208 120.500 0.163 0.000 2.066 317 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 317 R C 1.782 178.122 176.300 0.066 0.000 1.131 317 R CA 1.873 58.029 56.100 0.093 0.000 0.955 317 R CB -1.346 28.990 30.300 0.060 0.000 0.851 317 R HN 0.468 nan 8.270 nan 0.000 0.432 318 c N 0.264 118.958 118.600 0.157 0.000 2.626 318 c HA 0.430 5.000 4.570 -0.000 0.000 0.266 318 c C 1.288 175.535 174.090 0.262 0.000 1.317 318 c CA -1.265 55.191 56.329 0.212 0.000 1.716 318 c CB -0.995 41.735 42.510 0.368 0.000 1.819 318 c HN 0.331 nan 8.230 nan 0.000 0.578 319 V N 2.896 122.939 119.914 0.215 0.000 3.003 319 V HA 0.413 4.533 4.120 -0.000 0.000 0.305 319 V C 1.406 177.501 176.094 0.002 0.000 1.078 319 V CA 1.201 63.602 62.300 0.167 0.000 1.083 319 V CB 1.496 33.362 31.823 0.072 0.000 1.039 319 V HN 0.723 nan 8.190 nan 0.000 0.481 320 T N 1.900 116.453 114.554 -0.001 0.000 3.397 320 T HA 0.145 4.495 4.350 -0.000 0.000 0.197 320 T C 0.771 175.432 174.700 -0.065 0.000 0.837 320 T CA 0.416 62.467 62.100 -0.081 0.000 2.001 320 T CB -0.537 68.316 68.868 -0.025 0.000 1.845 320 T HN 0.710 nan 8.240 nan 0.000 0.444 321 D N 0.284 120.660 120.400 -0.039 0.000 2.325 321 D HA 0.092 4.732 4.640 -0.000 0.000 0.237 321 D C 1.348 177.619 176.300 -0.049 0.000 1.328 321 D CA -0.254 53.723 54.000 -0.039 0.000 0.918 321 D CB 0.499 41.284 40.800 -0.025 0.000 1.156 321 D HN 0.208 nan 8.370 nan 0.000 0.485 322 R N 0.561 121.032 120.500 -0.048 0.000 2.112 322 R HA 0.009 4.349 4.340 -0.000 0.000 0.216 322 R C 1.762 178.020 176.300 -0.069 0.000 1.080 322 R CA 0.310 56.375 56.100 -0.059 0.000 0.996 322 R CB -0.543 29.732 30.300 -0.042 0.000 0.902 322 R HN 0.383 nan 8.270 nan 0.000 0.449 323 L N 1.103 122.297 121.223 -0.049 0.000 2.549 323 L HA -0.011 4.329 4.340 -0.000 0.000 0.230 323 L C 1.910 178.757 176.870 -0.039 0.000 1.162 323 L CA 1.229 56.044 54.840 -0.041 0.000 0.834 323 L CB -1.556 40.486 42.059 -0.027 0.000 0.947 323 L HN 0.098 nan 8.230 nan 0.000 0.452 324 A N -0.679 122.111 122.820 -0.050 0.000 2.259 324 A HA 0.167 4.487 4.320 -0.000 0.000 0.208 324 A C 1.144 178.667 177.584 -0.102 0.000 1.201 324 A CA 0.135 52.147 52.037 -0.041 0.000 0.824 324 A CB -0.319 18.668 19.000 -0.022 0.000 0.838 324 A HN 0.304 nan 8.150 nan 0.000 0.485 325 I N 0.909 121.392 120.570 -0.145 0.000 2.555 325 I HA 0.114 4.284 4.170 -0.000 0.000 0.275 325 I C -0.513 175.556 176.117 -0.080 0.000 1.082 325 I CA -0.579 60.581 61.300 -0.233 0.000 1.167 325 I CB 1.001 38.727 38.000 -0.456 0.000 1.312 325 I HN 0.069 nan 8.210 nan 0.000 0.493 326 Q N 4.928 124.717 119.800 -0.018 0.000 2.256 326 Q HA 0.081 4.421 4.340 -0.000 0.000 0.281 326 Q C -0.084 176.088 176.000 0.286 0.000 1.162 326 Q CA 1.151 57.002 55.803 0.079 0.000 0.943 326 Q CB 0.533 29.312 28.738 0.069 0.000 1.195 326 Q HN 0.769 nan 8.270 nan 0.000 0.403 327 F N -0.105 119.859 119.950 0.024 0.000 2.961 327 F HA 0.217 4.744 4.527 -0.000 0.000 0.424 327 F C 0.495 176.340 175.800 0.075 0.000 0.965 327 F CA 0.323 58.368 58.000 0.076 0.000 0.868 327 F CB 0.656 39.665 39.000 0.014 0.000 1.461 327 F HN 0.687 nan 8.300 nan 0.000 0.535 328 G N 0.000 108.782 108.800 -0.030 0.000 5.446 328 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 328 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 328 G CA 0.000 45.023 45.100 -0.128 0.000 0.502 328 G HN 0.000 nan 8.290 nan 0.000 0.925