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_E 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 IQF 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 0.012 0.000 0.831 26 M N 1.342 120.944 119.600 0.003 0.000 2.167 26 M HA 0.207 4.687 4.480 0.000 0.000 0.300 26 M C 1.042 177.342 176.300 0.001 0.000 1.171 26 M CA 0.229 55.526 55.300 -0.005 0.000 1.171 26 M CB 0.381 32.972 32.600 -0.014 0.000 1.396 26 M HN 1.024 nan 8.290 nan 0.000 0.466 27 c N 0.451 119.047 118.600 -0.007 0.000 2.403 27 c HA 0.670 5.240 4.570 0.000 0.000 0.361 27 c C -2.174 171.926 174.090 0.017 0.000 1.274 27 c CA -1.833 54.500 56.329 0.007 0.000 2.433 27 c CB -0.388 42.128 42.510 0.010 0.000 2.323 27 c HN 0.541 nan 8.230 nan 0.000 0.614 28 P HA 0.000 nan 4.420 nan 0.000 0.267 28 P C 0.436 177.799 177.300 0.104 0.000 1.195 28 P CA 0.226 63.371 63.100 0.075 0.000 0.773 28 P CB 0.146 31.887 31.700 0.067 0.000 0.837 29 F N 2.154 122.110 119.950 0.010 0.000 2.046 29 F HA -0.160 4.367 4.527 0.000 0.000 0.297 29 F C 2.323 178.136 175.800 0.022 0.000 1.123 29 F CA 2.689 60.696 58.000 0.012 0.000 1.199 29 F CB -0.935 38.069 39.000 0.007 0.000 0.972 29 F HN 0.406 nan 8.300 nan 0.000 0.474 30 G N -0.527 108.454 108.800 0.301 0.000 2.422 30 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 30 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 30 G C 0.441 175.388 174.900 0.078 0.000 1.140 30 G CA 0.653 45.866 45.100 0.188 0.000 0.775 30 G HN 0.402 nan 8.290 nan 0.000 0.545 31 c N 1.275 119.920 118.600 0.075 0.000 2.657 31 c HA 0.347 4.917 4.570 0.000 0.000 0.420 31 c C 0.436 174.568 174.090 0.071 0.000 1.323 31 c CA -0.805 55.569 56.329 0.075 0.000 1.894 31 c CB -0.337 42.214 42.510 0.068 0.000 2.681 31 c HN 0.534 nan 8.230 nan 0.000 0.613 32 H N 2.100 121.166 119.070 -0.006 0.000 2.538 32 H HA 0.650 5.206 4.556 0.000 0.000 0.353 32 H C -0.739 174.600 175.328 0.018 0.000 1.109 32 H CA -0.507 55.533 56.048 -0.013 0.000 1.192 32 H CB 1.627 31.378 29.762 -0.017 0.000 1.555 32 H HN 1.004 nan 8.280 nan 0.000 0.518 33 c N 3.483 121.876 118.600 -0.344 0.000 3.171 33 c HA 0.637 5.207 4.570 0.000 0.000 0.336 33 c C -1.520 172.500 174.090 -0.117 0.000 1.198 33 c CA -0.860 55.426 56.329 -0.071 0.000 1.319 33 c CB 0.934 43.450 42.510 0.010 0.000 1.682 33 c HN 1.030 nan 8.230 nan 0.000 0.497 34 H N 1.720 120.739 119.070 -0.085 0.000 3.083 34 H HA 0.580 5.136 4.556 0.000 0.000 0.339 34 H C -0.162 175.159 175.328 -0.012 0.000 1.020 34 H CA -0.850 55.158 56.048 -0.066 0.000 1.360 34 H CB 0.899 30.657 29.762 -0.006 0.000 1.811 34 H HN 1.139 nan 8.280 nan 0.000 0.493 35 L N 5.496 126.575 121.223 -0.240 0.000 3.713 35 L HA -0.368 3.972 4.340 0.000 0.000 0.499 35 L C 0.432 177.236 176.870 -0.110 0.000 1.281 35 L CA 0.995 55.685 54.840 -0.250 0.000 0.796 35 L CB -1.220 40.589 42.059 -0.416 0.000 1.535 35 L HN 0.937 nan 8.230 nan 0.000 0.851 36 R N -3.575 116.895 120.500 -0.050 0.000 3.954 36 R HA -0.161 4.179 4.340 0.000 0.000 0.422 36 R C -0.081 176.231 176.300 0.021 0.000 1.091 36 R CA 1.071 57.165 56.100 -0.010 0.000 1.168 36 R CB -1.750 28.536 30.300 -0.024 0.000 1.752 36 R HN 0.294 nan 8.270 nan 0.000 0.547 37 V N 1.428 121.361 119.914 0.032 0.000 2.417 37 V HA 0.488 4.608 4.120 0.000 0.000 0.291 37 V C 0.382 176.529 176.094 0.088 0.000 1.024 37 V CA -0.726 61.615 62.300 0.068 0.000 0.861 37 V CB 2.102 33.976 31.823 0.086 0.000 0.985 37 V HN -0.033 nan 8.190 nan 0.000 0.436 38 V N 4.455 124.421 119.914 0.087 0.000 2.378 38 V HA 0.433 4.553 4.120 0.000 0.000 0.288 38 V C -0.280 175.876 176.094 0.104 0.000 1.016 38 V CA -0.507 61.848 62.300 0.091 0.000 0.840 38 V CB 1.720 33.589 31.823 0.077 0.000 0.994 38 V HN 0.931 nan 8.190 nan 0.000 0.431 39 Q N 4.293 124.171 119.800 0.132 0.000 2.431 39 Q HA 0.384 4.724 4.340 0.000 0.000 0.249 39 Q C -0.803 175.257 176.000 0.100 0.000 1.025 39 Q CA -0.126 55.746 55.803 0.116 0.000 0.835 39 Q CB 0.929 29.748 28.738 0.135 0.000 1.207 39 Q HN 0.742 nan 8.270 nan 0.000 0.490 40 c N 3.453 122.103 118.600 0.083 0.000 2.878 40 c HA 0.588 5.158 4.570 0.000 0.000 0.313 40 c C -0.320 173.809 174.090 0.066 0.000 1.397 40 c CA -0.567 55.808 56.329 0.076 0.000 1.636 40 c CB -1.049 41.506 42.510 0.074 0.000 2.075 40 c HN 0.745 nan 8.230 nan 0.000 0.518 41 S N 0.997 116.732 115.700 0.058 0.000 2.549 41 S HA 0.506 4.976 4.470 0.000 0.000 0.297 41 S C 0.096 174.722 174.600 0.044 0.000 1.115 41 S CA -0.431 57.799 58.200 0.050 0.000 1.059 41 S CB 1.083 64.310 63.200 0.044 0.000 1.046 41 S HN 0.687 nan 8.310 nan 0.000 0.506 42 D N -0.117 120.307 120.400 0.041 0.000 3.079 42 D HA -0.138 4.502 4.640 0.000 0.000 0.214 42 D C 0.517 176.840 176.300 0.038 0.000 1.145 42 D CA 0.607 54.628 54.000 0.036 0.000 0.958 42 D CB -1.385 39.432 40.800 0.029 0.000 1.117 42 D HN 0.445 nan 8.370 nan 0.000 0.416 43 L N -0.146 121.104 121.223 0.045 0.000 2.446 43 L HA 0.174 4.514 4.340 0.000 0.000 0.219 43 L C 1.637 178.529 176.870 0.037 0.000 1.116 43 L CA 0.821 55.691 54.840 0.050 0.000 0.844 43 L CB -0.022 42.076 42.059 0.065 0.000 0.970 43 L HN 0.255 nan 8.230 nan 0.000 0.457 44 G N 1.708 110.527 108.800 0.032 0.000 2.367 44 G HA2 -0.258 3.702 3.960 0.000 0.000 0.295 44 G HA3 -0.258 3.702 3.960 0.000 0.000 0.295 44 G C -0.157 174.752 174.900 0.015 0.000 1.019 44 G CA -0.156 44.957 45.100 0.021 0.000 1.224 44 G HN 0.199 nan 8.290 nan 0.000 0.510 45 L N -0.177 121.056 121.223 0.018 0.000 2.334 45 L HA 0.384 4.724 4.340 0.000 0.000 0.277 45 L C 1.848 178.716 176.870 -0.003 0.000 1.075 45 L CA -0.508 54.338 54.840 0.009 0.000 0.804 45 L CB 1.106 43.174 42.059 0.016 0.000 1.174 45 L HN 0.533 nan 8.230 nan 0.000 0.438 46 K N 1.874 122.266 120.400 -0.013 0.000 2.057 46 K HA 0.132 4.452 4.320 0.000 0.000 0.207 46 K C 0.614 177.196 176.600 -0.030 0.000 1.049 46 K CA 1.157 57.431 56.287 -0.023 0.000 0.931 46 K CB 0.024 32.507 32.500 -0.027 0.000 0.714 46 K HN 0.615 nan 8.250 nan 0.000 0.440 47 A N 0.334 123.133 122.820 -0.035 0.000 2.567 47 A HA 0.522 4.842 4.320 0.000 0.000 0.289 47 A C -1.031 176.516 177.584 -0.061 0.000 1.177 47 A CA -0.894 51.111 52.037 -0.053 0.000 0.694 47 A CB 1.155 20.112 19.000 -0.072 0.000 1.292 47 A HN -0.042 nan 8.150 nan 0.000 0.425 48 V N 2.721 122.570 119.914 -0.108 0.000 2.599 48 V HA 0.236 4.356 4.120 0.000 0.000 0.300 48 V C -1.813 174.210 176.094 -0.119 0.000 1.034 48 V CA -0.294 61.923 62.300 -0.139 0.000 1.115 48 V CB -0.004 31.610 31.823 -0.348 0.000 0.934 48 V HN 0.754 nan 8.190 nan 0.000 0.485 49 P HA 0.281 nan 4.420 nan 0.000 0.278 49 P C 0.102 177.372 177.300 -0.051 0.000 1.238 49 P CA -0.601 62.477 63.100 -0.038 0.000 0.794 49 P CB 1.078 32.781 31.700 0.005 0.000 0.955 50 K N 0.418 120.793 120.400 -0.042 0.000 2.217 50 K HA -0.024 4.296 4.320 0.000 0.000 0.202 50 K C 0.473 177.061 176.600 -0.020 0.000 1.051 50 K CA 0.946 57.207 56.287 -0.043 0.000 0.952 50 K CB 0.075 32.553 32.500 -0.037 0.000 0.736 50 K HN 0.422 nan 8.250 nan 0.000 0.453 51 E N 1.500 121.699 120.200 -0.001 0.000 1.924 51 E HA 0.188 4.538 4.350 0.000 0.000 0.261 51 E C -0.680 175.931 176.600 0.018 0.000 1.088 51 E CA 0.166 56.572 56.400 0.010 0.000 0.909 51 E CB 0.044 29.755 29.700 0.019 0.000 1.112 51 E HN 0.236 nan 8.360 nan 0.000 0.425 52 I N 1.612 122.193 120.570 0.019 0.000 2.466 52 I HA 0.078 4.248 4.170 0.000 0.000 0.279 52 I C 0.473 176.614 176.117 0.040 0.000 1.033 52 I CA -0.770 60.552 61.300 0.036 0.000 1.123 52 I CB 1.560 39.590 38.000 0.051 0.000 1.237 52 I HN 0.102 nan 8.210 nan 0.000 0.460 53 S N 6.989 122.710 115.700 0.036 0.000 2.573 53 S HA 0.081 4.551 4.470 0.000 0.000 0.297 53 S C -1.492 173.138 174.600 0.049 0.000 1.280 53 S CA -0.381 57.840 58.200 0.035 0.000 1.061 53 S CB 0.778 63.995 63.200 0.029 0.000 0.812 53 S HN 0.397 nan 8.310 nan 0.000 0.500 54 P HA -0.011 nan 4.420 nan 0.000 0.220 54 P C 0.538 177.894 177.300 0.094 0.000 1.148 54 P CA 0.787 63.921 63.100 0.057 0.000 0.803 54 P CB 0.003 31.725 31.700 0.037 0.000 0.782 55 D N -1.359 119.093 120.400 0.086 0.000 2.354 55 D HA -0.077 4.563 4.640 0.000 0.000 0.216 55 D C 0.399 176.750 176.300 0.084 0.000 0.970 55 D CA 1.014 55.069 54.000 0.093 0.000 0.905 55 D CB -1.181 39.645 40.800 0.043 0.000 0.903 55 D HN 0.149 nan 8.370 nan 0.000 0.508 56 T N -0.200 114.404 114.554 0.083 0.000 2.902 56 T HA 0.084 4.434 4.350 0.000 0.000 0.301 56 T C 1.357 176.117 174.700 0.099 0.000 1.012 56 T CA 0.487 62.635 62.100 0.079 0.000 1.151 56 T CB 1.494 70.410 68.868 0.079 0.000 0.946 56 T HN 0.054 nan 8.240 nan 0.000 0.542 57 T N 2.978 117.582 114.554 0.084 0.000 3.026 57 T HA 0.301 4.651 4.350 0.000 0.000 0.245 57 T C 0.181 174.959 174.700 0.130 0.000 1.004 57 T CA 0.055 62.220 62.100 0.108 0.000 1.069 57 T CB 0.125 69.032 68.868 0.064 0.000 1.005 57 T HN 0.229 nan 8.240 nan 0.000 0.472 58 L N 2.004 123.285 121.223 0.096 0.000 2.346 58 L HA 0.610 4.950 4.340 0.000 0.000 0.276 58 L C -0.948 175.958 176.870 0.061 0.000 1.006 58 L CA -0.597 54.286 54.840 0.071 0.000 0.817 58 L CB 2.124 44.227 42.059 0.073 0.000 1.272 58 L HN 0.201 nan 8.230 nan 0.000 0.421 59 L N 3.467 124.715 121.223 0.042 0.000 2.377 59 L HA 0.424 4.764 4.340 0.000 0.000 0.270 59 L C -1.292 175.616 176.870 0.062 0.000 0.991 59 L CA -0.334 54.552 54.840 0.076 0.000 0.851 59 L CB 1.367 43.498 42.059 0.119 0.000 1.218 59 L HN 0.555 nan 8.230 nan 0.000 0.420 60 D N 6.530 126.970 120.400 0.068 0.000 2.467 60 D HA 0.287 4.927 4.640 0.000 0.000 0.220 60 D C -0.454 175.893 176.300 0.077 0.000 1.103 60 D CA -0.177 53.861 54.000 0.063 0.000 0.886 60 D CB 0.706 41.540 40.800 0.058 0.000 1.025 60 D HN 0.514 nan 8.370 nan 0.000 0.514 61 L N 1.661 122.937 121.223 0.088 0.000 2.457 61 L HA 0.543 4.883 4.340 0.000 0.000 0.252 61 L C -0.588 176.333 176.870 0.085 0.000 1.132 61 L CA -0.849 54.043 54.840 0.087 0.000 0.938 61 L CB 1.157 43.272 42.059 0.094 0.000 1.246 61 L HN 0.058 nan 8.230 nan 0.000 0.476 62 Q N 2.586 122.430 119.800 0.074 0.000 2.266 62 Q HA 0.297 4.637 4.340 0.000 0.000 0.261 62 Q C 0.092 176.127 176.000 0.059 0.000 0.985 62 Q CA -0.487 55.359 55.803 0.072 0.000 0.873 62 Q CB 1.522 30.301 28.738 0.069 0.000 1.306 62 Q HN 0.713 nan 8.270 nan 0.000 0.447 63 N N 2.160 120.896 118.700 0.059 0.000 2.671 63 N HA -0.208 4.532 4.740 0.000 0.000 0.261 63 N C -1.558 173.979 175.510 0.045 0.000 1.053 63 N CA 0.876 53.956 53.050 0.050 0.000 0.732 63 N CB -0.629 37.883 38.487 0.041 0.000 0.887 63 N HN 0.735 nan 8.380 nan 0.000 0.546 64 N N -0.067 118.660 118.700 0.046 0.000 3.223 64 N HA 0.320 5.060 4.740 0.000 0.000 0.350 64 N C -0.730 174.797 175.510 0.027 0.000 1.425 64 N CA -0.433 52.638 53.050 0.036 0.000 0.668 64 N CB 0.439 38.949 38.487 0.038 0.000 1.435 64 N HN 0.223 nan 8.380 nan 0.000 0.569 65 D N 0.716 121.125 120.400 0.015 0.000 2.650 65 D HA 0.333 4.973 4.640 0.000 0.000 0.265 65 D C -0.174 176.119 176.300 -0.012 0.000 1.339 65 D CA -0.047 53.952 54.000 -0.002 0.000 0.816 65 D CB 0.900 41.694 40.800 -0.010 0.000 1.091 65 D HN 0.322 nan 8.370 nan 0.000 0.483 66 I N 1.115 121.686 120.570 0.002 0.000 2.710 66 I HA -0.089 4.081 4.170 0.000 0.000 0.286 66 I C 1.391 177.499 176.117 -0.014 0.000 1.181 66 I CA 0.559 61.857 61.300 -0.003 0.000 1.430 66 I CB 0.995 39.007 38.000 0.020 0.000 1.367 66 I HN -0.132 nan 8.210 nan 0.000 0.577 67 S N 3.690 119.373 115.700 -0.029 0.000 2.613 67 S HA 0.127 4.597 4.470 0.000 0.000 0.235 67 S C 0.082 174.668 174.600 -0.024 0.000 1.073 67 S CA -0.369 57.805 58.200 -0.045 0.000 0.899 67 S CB 0.251 63.417 63.200 -0.057 0.000 0.818 67 S HN 0.812 nan 8.310 nan 0.000 0.484 68 E N 0.515 120.703 120.200 -0.020 0.000 2.456 68 E HA 0.625 4.975 4.350 0.000 0.000 0.276 68 E C -1.831 174.754 176.600 -0.025 0.000 0.981 68 E CA -1.107 55.286 56.400 -0.012 0.000 0.814 68 E CB 0.933 30.624 29.700 -0.014 0.000 1.382 68 E HN -0.141 nan 8.360 nan 0.000 0.459 69 L N 1.381 122.588 121.223 -0.028 0.000 2.356 69 L HA 0.503 4.843 4.340 0.000 0.000 0.277 69 L C -0.019 176.805 176.870 -0.076 0.000 0.996 69 L CA -0.675 54.121 54.840 -0.073 0.000 0.822 69 L CB 1.069 43.092 42.059 -0.061 0.000 1.256 69 L HN 0.591 nan 8.230 nan 0.000 0.413 70 R N 1.579 121.998 120.500 -0.135 0.000 2.573 70 R HA 0.275 4.615 4.340 0.000 0.000 0.272 70 R C 1.101 177.233 176.300 -0.279 0.000 1.009 70 R CA -0.659 55.360 56.100 -0.135 0.000 1.059 70 R CB 1.862 32.084 30.300 -0.131 0.000 1.112 70 R HN 0.541 nan 8.270 nan 0.000 0.517 71 K N 1.117 121.176 120.400 -0.568 0.000 2.049 71 K HA -0.234 4.086 4.320 0.000 0.000 0.219 71 K C 0.124 176.519 176.600 -0.342 0.000 1.056 71 K CA 2.190 57.986 56.287 -0.817 0.000 0.946 71 K CB 0.059 32.054 32.500 -0.843 0.000 0.723 71 K HN 0.493 nan 8.250 nan 0.000 0.453 72 D N 0.281 120.537 120.400 -0.240 0.000 2.388 72 D HA -0.006 4.634 4.640 0.000 0.000 0.221 72 D C 0.630 176.837 176.300 -0.154 0.000 1.133 72 D CA 0.010 53.923 54.000 -0.146 0.000 0.831 72 D CB 0.369 41.102 40.800 -0.111 0.000 0.962 72 D HN 0.239 nan 8.370 nan 0.000 0.502 73 D N 0.114 120.376 120.400 -0.229 0.000 2.133 73 D HA -0.153 4.487 4.640 0.000 0.000 0.195 73 D C 0.943 176.957 176.300 -0.476 0.000 0.997 73 D CA 1.015 54.779 54.000 -0.394 0.000 0.840 73 D CB 0.045 40.519 40.800 -0.543 0.000 0.947 73 D HN 0.252 nan 8.370 nan 0.000 0.452 74 F N -0.042 119.865 119.950 -0.072 0.000 2.639 74 F HA 0.230 4.757 4.527 0.000 0.000 0.302 74 F C 0.834 176.619 175.800 -0.026 0.000 1.097 74 F CA -0.607 57.374 58.000 -0.031 0.000 1.294 74 F CB 0.130 39.129 39.000 -0.002 0.000 1.027 74 F HN -0.356 nan 8.300 nan 0.000 0.550 75 K N 0.803 121.244 120.400 0.069 0.000 2.569 75 K HA 0.139 4.459 4.320 0.000 0.000 0.280 75 K C 1.294 177.920 176.600 0.044 0.000 0.984 75 K CA 1.211 57.522 56.287 0.039 0.000 1.064 75 K CB 0.048 32.543 32.500 -0.008 0.000 0.866 75 K HN 0.455 nan 8.250 nan 0.000 0.492 76 G N 3.160 111.978 108.800 0.030 0.000 2.198 76 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 76 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 76 G C -0.283 174.629 174.900 0.020 0.000 1.025 76 G CA 0.078 45.186 45.100 0.012 0.000 0.769 76 G HN 0.438 nan 8.290 nan 0.000 0.507 77 L N 0.516 121.767 121.223 0.047 0.000 2.843 77 L HA 0.356 4.696 4.340 0.000 0.000 0.234 77 L C 1.640 178.518 176.870 0.013 0.000 1.264 77 L CA 0.150 55.023 54.840 0.055 0.000 1.052 77 L CB 0.663 42.792 42.059 0.116 0.000 1.372 77 L HN 0.412 nan 8.230 nan 0.000 0.466 78 Q N -1.315 118.444 119.800 -0.068 0.000 2.482 78 Q HA -0.020 4.320 4.340 0.000 0.000 0.209 78 Q C 0.562 176.462 176.000 -0.167 0.000 0.961 78 Q CA 0.831 56.552 55.803 -0.136 0.000 0.945 78 Q CB 0.093 28.695 28.738 -0.227 0.000 1.012 78 Q HN 0.678 nan 8.270 nan 0.000 0.515 79 H N -0.708 118.380 119.070 0.030 0.000 2.594 79 H HA 0.131 4.687 4.556 0.000 0.000 0.279 79 H C -0.336 175.020 175.328 0.048 0.000 1.042 79 H CA -0.704 55.362 56.048 0.030 0.000 1.177 79 H CB 0.686 30.459 29.762 0.019 0.000 1.524 79 H HN 0.038 nan 8.280 nan 0.000 0.537 80 L N 1.684 122.985 121.223 0.129 0.000 2.534 80 L HA -0.120 4.220 4.340 0.000 0.000 0.271 80 L C 0.829 177.760 176.870 0.101 0.000 1.178 80 L CA 0.456 55.352 54.840 0.093 0.000 0.907 80 L CB 0.038 42.115 42.059 0.031 0.000 1.164 80 L HN 0.245 nan 8.230 nan 0.000 0.482 81 Y N 5.590 125.877 120.300 -0.023 0.000 2.239 81 Y HA 0.532 5.082 4.550 0.000 0.000 0.293 81 Y C 0.482 176.320 175.900 -0.103 0.000 1.126 81 Y CA 0.594 58.663 58.100 -0.051 0.000 1.128 81 Y CB 0.137 38.572 38.460 -0.042 0.000 1.066 81 Y HN 0.576 nan 8.280 nan 0.000 0.516 82 A N 1.323 123.872 122.820 -0.451 0.000 2.343 82 A HA 0.595 4.915 4.320 0.000 0.000 0.308 82 A C -2.086 175.305 177.584 -0.321 0.000 1.092 82 A CA -0.587 51.091 52.037 -0.599 0.000 0.751 82 A CB 0.970 19.505 19.000 -0.775 0.000 1.203 82 A HN 0.421 nan 8.150 nan 0.000 0.452 83 L N 3.398 124.431 121.223 -0.317 0.000 2.333 83 L HA 0.748 5.088 4.340 0.000 0.000 0.280 83 L C -1.188 175.589 176.870 -0.154 0.000 1.004 83 L CA -0.324 54.410 54.840 -0.176 0.000 0.820 83 L CB 1.938 43.893 42.059 -0.173 0.000 1.247 83 L HN 0.362 nan 8.230 nan 0.000 0.416 84 V N 7.415 127.299 119.914 -0.050 0.000 2.313 84 V HA 0.311 4.431 4.120 0.000 0.000 0.278 84 V C 0.641 176.794 176.094 0.097 0.000 1.017 84 V CA -0.136 62.179 62.300 0.026 0.000 0.823 84 V CB 1.067 32.915 31.823 0.041 0.000 1.010 84 V HN 0.817 nan 8.190 nan 0.000 0.443 85 L N 4.246 125.545 121.223 0.127 0.000 2.766 85 L HA 0.246 4.586 4.340 0.000 0.000 0.242 85 L C 0.575 177.524 176.870 0.132 0.000 1.136 85 L CA -0.014 54.913 54.840 0.145 0.000 0.933 85 L CB 0.896 43.066 42.059 0.185 0.000 1.241 85 L HN 0.459 nan 8.230 nan 0.000 0.522 86 V N 0.929 120.923 119.914 0.133 0.000 3.098 86 V HA -0.185 3.935 4.120 0.000 0.000 0.298 86 V C 1.196 177.344 176.094 0.091 0.000 1.200 86 V CA 0.543 62.909 62.300 0.110 0.000 1.321 86 V CB -0.204 31.676 31.823 0.094 0.000 0.947 86 V HN 0.722 nan 8.190 nan 0.000 0.513 87 N N 1.839 120.588 118.700 0.082 0.000 2.740 87 N HA -0.188 4.552 4.740 0.000 0.000 0.248 87 N C -0.333 175.224 175.510 0.079 0.000 1.062 87 N CA 1.032 54.127 53.050 0.074 0.000 0.704 87 N CB -1.009 37.511 38.487 0.056 0.000 0.968 87 N HN 0.916 nan 8.380 nan 0.000 0.547 88 N N 0.012 118.769 118.700 0.095 0.000 2.966 88 N HA 0.399 5.139 4.740 0.000 0.000 0.314 88 N C -0.352 175.223 175.510 0.109 0.000 1.397 88 N CA -0.502 52.599 53.050 0.084 0.000 0.776 88 N CB 0.780 39.315 38.487 0.079 0.000 1.576 88 N HN 0.265 nan 8.380 nan 0.000 0.592 89 K N 0.838 121.266 120.400 0.046 0.000 3.122 89 K HA 0.468 4.788 4.320 0.000 0.000 0.193 89 K C -0.350 176.210 176.600 -0.068 0.000 1.141 89 K CA -0.252 56.013 56.287 -0.036 0.000 0.975 89 K CB -0.020 32.302 32.500 -0.296 0.000 1.173 89 K HN 0.359 nan 8.250 nan 0.000 0.546 90 I N 1.931 122.539 120.570 0.064 0.000 2.575 90 I HA -0.052 4.118 4.170 0.000 0.000 0.285 90 I C 0.959 177.123 176.117 0.078 0.000 1.085 90 I CA 0.180 61.514 61.300 0.058 0.000 1.403 90 I CB 1.380 39.438 38.000 0.097 0.000 1.409 90 I HN 0.648 nan 8.210 nan 0.000 0.557 91 S N 3.612 119.338 115.700 0.043 0.000 2.733 91 S HA 0.315 4.785 4.470 0.000 0.000 0.270 91 S C 0.075 174.697 174.600 0.037 0.000 1.062 91 S CA -0.560 57.675 58.200 0.058 0.000 1.256 91 S CB 0.291 63.514 63.200 0.038 0.000 1.187 91 S HN 0.567 nan 8.310 nan 0.000 0.666 92 K N 1.228 121.643 120.400 0.025 0.000 2.565 92 K HA 0.580 4.900 4.320 0.000 0.000 0.249 92 K C -1.780 174.830 176.600 0.017 0.000 0.958 92 K CA -0.313 55.982 56.287 0.013 0.000 0.806 92 K CB 2.178 34.677 32.500 -0.000 0.000 1.194 92 K HN 0.224 nan 8.250 nan 0.000 0.434 93 I N 3.036 123.616 120.570 0.017 0.000 2.448 93 I HA 0.148 4.318 4.170 0.000 0.000 0.281 93 I C 0.138 176.266 176.117 0.018 0.000 1.027 93 I CA -0.895 60.409 61.300 0.006 0.000 1.111 93 I CB 1.016 39.027 38.000 0.018 0.000 1.236 93 I HN 0.622 nan 8.210 nan 0.000 0.452 94 H N 6.364 125.383 119.070 -0.084 0.000 3.058 94 H HA -0.032 4.524 4.556 0.000 0.000 0.347 94 H C 0.830 176.116 175.328 -0.070 0.000 1.087 94 H CA 1.290 57.295 56.048 -0.071 0.000 1.375 94 H CB 1.107 30.822 29.762 -0.078 0.000 1.312 94 H HN 0.658 nan 8.280 nan 0.000 0.607 95 E N 2.870 123.111 120.200 0.067 0.000 2.051 95 E HA -0.148 4.202 4.350 0.000 0.000 0.192 95 E C 1.213 177.943 176.600 0.215 0.000 0.991 95 E CA 0.888 57.359 56.400 0.119 0.000 0.799 95 E CB 0.199 29.902 29.700 0.004 0.000 0.748 95 E HN 0.443 nan 8.360 nan 0.000 0.449 96 K N 0.307 120.923 120.400 0.359 0.000 2.476 96 K HA 0.171 4.491 4.320 0.000 0.000 0.196 96 K C 1.394 177.991 176.600 -0.004 0.000 1.025 96 K CA 0.163 56.520 56.287 0.116 0.000 1.138 96 K CB 0.380 32.923 32.500 0.073 0.000 0.860 96 K HN 0.060 nan 8.250 nan 0.000 0.515 97 A N 0.376 123.174 122.820 -0.038 0.000 1.877 97 A HA -0.104 4.216 4.320 0.000 0.000 0.216 97 A C 1.757 179.242 177.584 -0.166 0.000 1.186 97 A CA 1.256 53.179 52.037 -0.190 0.000 0.620 97 A CB -0.555 18.237 19.000 -0.346 0.000 0.822 97 A HN 0.291 nan 8.150 nan 0.000 0.443 98 F N -0.126 119.861 119.950 0.062 0.000 2.743 98 F HA 0.015 4.542 4.527 0.000 0.000 0.297 98 F C 2.494 178.284 175.800 -0.017 0.000 1.131 98 F CA 0.486 58.476 58.000 -0.016 0.000 1.426 98 F CB 0.067 39.035 39.000 -0.053 0.000 1.116 98 F HN 0.091 nan 8.300 nan 0.000 0.583 99 S N 1.056 116.840 115.700 0.141 0.000 2.402 99 S HA -0.150 4.320 4.470 0.000 0.000 0.233 99 S C -0.460 174.177 174.600 0.060 0.000 1.030 99 S CA 1.353 59.605 58.200 0.088 0.000 1.003 99 S CB -1.279 61.958 63.200 0.061 0.000 0.813 99 S HN 0.306 nan 8.310 nan 0.000 0.477 100 P HA 0.004 nan 4.420 nan 0.000 0.231 100 P C 0.207 177.526 177.300 0.032 0.000 1.158 100 P CA 0.739 63.865 63.100 0.044 0.000 0.763 100 P CB -0.197 31.543 31.700 0.067 0.000 0.805 101 L N 0.306 121.552 121.223 0.039 0.000 3.035 101 L HA 0.265 4.605 4.340 0.000 0.000 0.232 101 L C 2.198 179.065 176.870 -0.004 0.000 1.341 101 L CA -0.348 54.496 54.840 0.007 0.000 1.177 101 L CB -0.338 41.712 42.059 -0.014 0.000 1.555 101 L HN -0.149 nan 8.230 nan 0.000 0.473 102 R N 0.851 121.350 120.500 -0.003 0.000 2.211 102 R HA -0.170 4.170 4.340 0.000 0.000 0.240 102 R C 1.143 177.450 176.300 0.011 0.000 1.144 102 R CA 1.453 57.553 56.100 0.000 0.000 0.992 102 R CB 0.230 30.526 30.300 -0.008 0.000 0.869 102 R HN 0.428 nan 8.270 nan 0.000 0.462 103 K N -0.127 120.287 120.400 0.023 0.000 2.438 103 K HA 0.178 4.498 4.320 0.000 0.000 0.206 103 K C 0.003 176.638 176.600 0.058 0.000 1.081 103 K CA -0.391 55.930 56.287 0.057 0.000 1.053 103 K CB 0.504 33.067 32.500 0.105 0.000 0.908 103 K HN 0.036 nan 8.250 nan 0.000 0.556 104 L N 2.704 123.928 121.223 0.001 0.000 2.771 104 L HA -0.145 4.195 4.340 0.000 0.000 0.278 104 L C 0.457 177.270 176.870 -0.095 0.000 1.175 104 L CA 1.410 56.207 54.840 -0.072 0.000 0.973 104 L CB 0.354 42.331 42.059 -0.138 0.000 1.286 104 L HN 0.416 nan 8.230 nan 0.000 0.481 105 Q N 3.649 123.371 119.800 -0.129 0.000 2.394 105 Q HA 0.147 4.487 4.340 0.000 0.000 0.218 105 Q C -0.104 175.738 176.000 -0.263 0.000 0.907 105 Q CA 0.469 56.192 55.803 -0.132 0.000 0.919 105 Q CB 0.723 29.474 28.738 0.021 0.000 1.051 105 Q HN 0.569 nan 8.270 nan 0.000 0.538 106 K N 1.245 121.356 120.400 -0.482 0.000 2.274 106 K HA 0.420 4.741 4.320 0.000 0.000 0.262 106 K C -1.521 174.788 176.600 -0.485 0.000 0.961 106 K CA -0.584 55.398 56.287 -0.509 0.000 0.833 106 K CB 1.927 33.962 32.500 -0.775 0.000 1.102 106 K HN -0.098 nan 8.250 nan 0.000 0.436 107 L N 4.035 125.070 121.223 -0.313 0.000 2.388 107 L HA 0.371 4.711 4.340 0.000 0.000 0.267 107 L C -1.823 175.063 176.870 0.026 0.000 0.995 107 L CA -0.485 54.217 54.840 -0.229 0.000 0.864 107 L CB 0.540 42.430 42.059 -0.281 0.000 1.216 107 L HN 0.413 nan 8.230 nan 0.000 0.430 108 Y N 6.379 126.629 120.300 -0.083 0.000 2.385 108 Y HA 0.457 5.007 4.550 0.000 0.000 0.341 108 Y C 0.820 176.723 175.900 0.005 0.000 0.965 108 Y CA -1.469 56.608 58.100 -0.038 0.000 1.180 108 Y CB 0.963 39.400 38.460 -0.039 0.000 1.139 108 Y HN 0.602 nan 8.280 nan 0.000 0.502 109 I N -0.777 119.901 120.570 0.180 0.000 3.326 109 I HA 0.424 4.594 4.170 0.000 0.000 0.336 109 I C -0.136 176.057 176.117 0.127 0.000 1.543 109 I CA -0.308 61.081 61.300 0.148 0.000 1.013 109 I CB 0.081 38.170 38.000 0.150 0.000 1.468 109 I HN 0.162 nan 8.210 nan 0.000 0.515 110 S N 1.401 117.168 115.700 0.111 0.000 2.617 110 S HA 0.226 4.696 4.470 0.000 0.000 0.259 110 S C 0.494 175.153 174.600 0.098 0.000 1.301 110 S CA -0.325 57.937 58.200 0.102 0.000 0.984 110 S CB 0.396 63.638 63.200 0.071 0.000 0.954 110 S HN 0.488 nan 8.310 nan 0.000 0.572 111 K N 0.983 121.443 120.400 0.100 0.000 3.419 111 K HA -0.201 4.119 4.320 0.000 0.000 0.272 111 K C -0.640 176.020 176.600 0.100 0.000 0.973 111 K CA 0.426 56.763 56.287 0.082 0.000 0.749 111 K CB -1.524 31.016 32.500 0.066 0.000 1.403 111 K HN 0.550 nan 8.250 nan 0.000 0.456 112 N N -0.970 117.791 118.700 0.103 0.000 2.697 112 N HA 0.204 4.944 4.740 0.000 0.000 0.272 112 N C -0.053 175.544 175.510 0.146 0.000 1.381 112 N CA -0.779 52.372 53.050 0.168 0.000 0.797 112 N CB 0.984 39.564 38.487 0.154 0.000 1.523 112 N HN 0.157 nan 8.380 nan 0.000 0.518 113 H N 0.229 119.321 119.070 0.036 0.000 2.543 113 H HA 0.282 4.838 4.556 0.000 0.000 0.269 113 H C 0.201 175.544 175.328 0.024 0.000 1.005 113 H CA 0.003 56.066 56.048 0.025 0.000 1.146 113 H CB -0.200 29.574 29.762 0.021 0.000 1.353 113 H HN 0.228 nan 8.280 nan 0.000 0.595 114 L N 0.929 122.227 121.223 0.126 0.000 2.581 114 L HA -0.115 4.225 4.340 0.000 0.000 0.299 114 L C 0.986 177.885 176.870 0.049 0.000 1.261 114 L CA 0.507 55.398 54.840 0.084 0.000 0.866 114 L CB 0.517 42.623 42.059 0.078 0.000 1.113 114 L HN 0.241 nan 8.230 nan 0.000 0.514 115 V N -1.468 118.467 119.914 0.035 0.000 3.199 115 V HA 0.500 4.620 4.120 0.000 0.000 0.331 115 V C -0.425 175.667 176.094 -0.004 0.000 1.446 115 V CA -0.155 62.153 62.300 0.012 0.000 1.120 115 V CB 0.572 32.403 31.823 0.014 0.000 1.051 115 V HN 0.860 nan 8.190 nan 0.000 0.495 116 E N 0.236 120.435 120.200 -0.001 0.000 2.419 116 E HA 0.371 4.721 4.350 0.000 0.000 0.285 116 E C -1.318 175.272 176.600 -0.016 0.000 1.079 116 E CA -0.694 55.695 56.400 -0.019 0.000 0.864 116 E CB 1.042 30.728 29.700 -0.024 0.000 1.216 116 E HN 0.088 nan 8.360 nan 0.000 0.428 117 I N 4.223 124.765 120.570 -0.046 0.000 2.668 117 I HA 0.164 4.334 4.170 0.000 0.000 0.285 117 I C -1.776 174.298 176.117 -0.072 0.000 1.168 117 I CA -1.370 59.890 61.300 -0.067 0.000 1.424 117 I CB -0.274 37.621 38.000 -0.175 0.000 1.377 117 I HN 0.456 nan 8.210 nan 0.000 0.560 118 P HA 0.126 nan 4.420 nan 0.000 0.266 118 P C -2.423 174.875 177.300 -0.004 0.000 1.195 118 P CA -0.494 62.642 63.100 0.061 0.000 0.768 118 P CB 0.099 31.920 31.700 0.201 0.000 0.838 119 P HA 0.310 nan 4.420 nan 0.000 0.287 119 P C -0.868 176.465 177.300 0.055 0.000 1.292 119 P CA -0.926 62.163 63.100 -0.019 0.000 0.879 119 P CB 0.525 32.208 31.700 -0.028 0.000 1.214 120 N N -1.972 116.739 118.700 0.018 0.000 2.754 120 N HA -0.168 4.572 4.740 0.000 0.000 0.248 120 N C -0.711 174.845 175.510 0.077 0.000 1.093 120 N CA 0.065 53.147 53.050 0.052 0.000 0.699 120 N CB -2.077 36.461 38.487 0.084 0.000 1.016 120 N HN 0.233 nan 8.380 nan 0.000 0.552 121 L N -0.311 120.914 121.223 0.003 0.000 2.452 121 L HA 0.347 4.687 4.340 0.000 0.000 0.267 121 L C -1.548 175.285 176.870 -0.062 0.000 1.188 121 L CA -1.365 53.418 54.840 -0.095 0.000 0.821 121 L CB -0.356 41.591 42.059 -0.188 0.000 1.102 121 L HN -0.094 nan 8.230 nan 0.000 0.470 122 P HA 0.014 nan 4.420 nan 0.000 0.261 122 P C 0.472 177.752 177.300 -0.034 0.000 1.183 122 P CA 0.380 63.450 63.100 -0.050 0.000 0.761 122 P CB 0.587 32.236 31.700 -0.084 0.000 0.785 123 S N 2.093 117.790 115.700 -0.006 0.000 2.402 123 S HA -0.175 4.295 4.470 0.000 0.000 0.233 123 S C 1.895 176.499 174.600 0.005 0.000 1.030 123 S CA 1.879 60.083 58.200 0.007 0.000 1.003 123 S CB -0.597 62.611 63.200 0.014 0.000 0.813 123 S HN 0.678 nan 8.310 nan 0.000 0.477 124 S N 1.114 116.813 115.700 -0.001 0.000 2.400 124 S HA -0.051 4.419 4.470 0.000 0.000 0.232 124 S C 0.773 175.371 174.600 -0.005 0.000 1.025 124 S CA 0.193 58.395 58.200 0.005 0.000 0.993 124 S CB -0.700 62.505 63.200 0.008 0.000 0.808 124 S HN 0.352 nan 8.310 nan 0.000 0.478 125 L N 3.213 124.416 121.223 -0.034 0.000 2.640 125 L HA 0.059 4.399 4.340 0.000 0.000 0.280 125 L C 1.167 178.026 176.870 -0.018 0.000 1.229 125 L CA 0.337 55.144 54.840 -0.055 0.000 0.919 125 L CB 0.783 42.794 42.059 -0.080 0.000 1.168 125 L HN 0.266 nan 8.230 nan 0.000 0.496 126 V N 0.963 120.864 119.914 -0.022 0.000 3.048 126 V HA 0.334 4.454 4.120 0.000 0.000 0.241 126 V C 0.583 176.681 176.094 0.007 0.000 1.129 126 V CA 0.346 62.648 62.300 0.003 0.000 1.128 126 V CB -0.143 31.689 31.823 0.014 0.000 0.849 126 V HN 0.808 nan 8.190 nan 0.000 0.475 127 E N 0.633 120.830 120.200 -0.005 0.000 2.210 127 E HA 0.580 4.930 4.350 0.000 0.000 0.266 127 E C -1.550 175.089 176.600 0.065 0.000 0.883 127 E CA -0.887 55.536 56.400 0.037 0.000 0.761 127 E CB 2.049 31.794 29.700 0.074 0.000 1.156 127 E HN 0.432 nan 8.360 nan 0.000 0.412 128 L N 4.683 125.962 121.223 0.093 0.000 2.427 128 L HA 0.465 4.805 4.340 0.000 0.000 0.264 128 L C -1.429 175.514 176.870 0.121 0.000 0.989 128 L CA -0.332 54.574 54.840 0.109 0.000 0.865 128 L CB 1.156 43.275 42.059 0.100 0.000 1.209 128 L HN 0.502 nan 8.230 nan 0.000 0.430 129 R N 5.348 125.948 120.500 0.165 0.000 2.202 129 R HA 0.464 4.804 4.340 0.000 0.000 0.334 129 R C -0.098 176.252 176.300 0.084 0.000 1.036 129 R CA -0.216 55.903 56.100 0.031 0.000 0.878 129 R CB 1.363 31.519 30.300 -0.241 0.000 1.067 129 R HN 0.791 nan 8.270 nan 0.000 0.457 130 I N 2.349 122.976 120.570 0.096 0.000 3.171 130 I HA 0.086 4.256 4.170 0.000 0.000 0.329 130 I C -0.234 175.941 176.117 0.095 0.000 1.522 130 I CA -0.421 60.940 61.300 0.102 0.000 0.948 130 I CB -0.039 38.023 38.000 0.103 0.000 1.527 130 I HN 0.644 nan 8.210 nan 0.000 0.547 131 H N 0.902 119.976 119.070 0.007 0.000 2.730 131 H HA 0.058 4.614 4.556 0.000 0.000 0.376 131 H C 0.355 175.681 175.328 -0.003 0.000 1.299 131 H CA 1.385 57.430 56.048 -0.005 0.000 1.447 131 H CB 0.568 30.307 29.762 -0.038 0.000 1.493 131 H HN 0.285 nan 8.280 nan 0.000 0.619 132 D N 0.440 120.829 120.400 -0.019 0.000 2.811 132 D HA -0.251 4.389 4.640 0.000 0.000 0.231 132 D C -0.470 175.826 176.300 -0.007 0.000 1.157 132 D CA 0.830 54.863 54.000 0.055 0.000 0.716 132 D CB -0.893 39.998 40.800 0.152 0.000 1.077 132 D HN 0.504 nan 8.370 nan 0.000 0.428 133 N N -0.548 118.129 118.700 -0.039 0.000 2.867 133 N HA 0.421 5.161 4.740 0.000 0.000 0.326 133 N C 0.818 176.295 175.510 -0.054 0.000 1.355 133 N CA -0.518 52.516 53.050 -0.028 0.000 0.830 133 N CB 0.713 39.206 38.487 0.009 0.000 1.152 133 N HN -0.032 nan 8.380 nan 0.000 0.569 134 R N 0.059 120.535 120.500 -0.040 0.000 2.629 134 R HA 0.418 4.758 4.340 0.000 0.000 0.408 134 R C -0.452 175.826 176.300 -0.037 0.000 1.057 134 R CA -0.220 55.852 56.100 -0.047 0.000 1.119 134 R CB 0.155 30.429 30.300 -0.044 0.000 1.403 134 R HN 0.425 nan 8.270 nan 0.000 0.576 135 I N 1.326 121.874 120.570 -0.037 0.000 2.581 135 I HA -0.017 4.153 4.170 0.000 0.000 0.285 135 I C 1.350 177.424 176.117 -0.072 0.000 1.129 135 I CA 0.450 61.724 61.300 -0.044 0.000 1.397 135 I CB 0.691 38.671 38.000 -0.034 0.000 1.399 135 I HN 0.089 nan 8.210 nan 0.000 0.537 136 R N 5.017 125.475 120.500 -0.071 0.000 2.189 136 R HA 0.116 4.456 4.340 0.000 0.000 0.203 136 R C -0.194 176.031 176.300 -0.126 0.000 1.012 136 R CA 0.550 56.598 56.100 -0.088 0.000 1.015 136 R CB 0.274 30.539 30.300 -0.059 0.000 0.938 136 R HN 0.602 nan 8.270 nan 0.000 0.472 137 K N -0.723 119.605 120.400 -0.120 0.000 2.527 137 K HA 0.389 4.709 4.320 0.000 0.000 0.260 137 K C -1.486 175.040 176.600 -0.123 0.000 0.937 137 K CA -0.887 55.314 56.287 -0.144 0.000 0.826 137 K CB 2.486 34.934 32.500 -0.086 0.000 1.359 137 K HN -0.190 nan 8.250 nan 0.000 0.434 138 V N 3.184 123.017 119.914 -0.136 0.000 2.378 138 V HA 0.425 4.545 4.120 0.000 0.000 0.288 138 V C -2.530 173.559 176.094 -0.009 0.000 1.016 138 V CA -2.065 60.203 62.300 -0.053 0.000 0.840 138 V CB 1.292 33.127 31.823 0.020 0.000 0.994 138 V HN 0.772 nan 8.190 nan 0.000 0.431 139 P HA 0.328 nan 4.420 nan 0.000 0.329 139 P C 0.165 177.462 177.300 -0.005 0.000 1.319 139 P CA -0.244 62.847 63.100 -0.015 0.000 0.742 139 P CB 0.667 32.345 31.700 -0.037 0.000 1.564 140 K N -0.937 119.461 120.400 -0.002 0.000 2.065 140 K HA 0.118 4.438 4.320 0.000 0.000 0.211 140 K C 2.031 178.637 176.600 0.011 0.000 1.025 140 K CA 0.948 57.244 56.287 0.015 0.000 0.948 140 K CB -1.482 31.032 32.500 0.023 0.000 0.798 140 K HN 0.344 nan 8.250 nan 0.000 0.450 141 G N 1.757 110.555 108.800 -0.003 0.000 2.843 141 G HA2 -0.012 3.948 3.960 0.000 0.000 0.205 141 G HA3 -0.012 3.948 3.960 0.000 0.000 0.205 141 G C 1.269 176.141 174.900 -0.047 0.000 1.160 141 G CA 0.276 45.373 45.100 -0.005 0.000 0.819 141 G HN 0.167 nan 8.290 nan 0.000 0.516 142 V N -0.467 119.377 119.914 -0.116 0.000 2.343 142 V HA -0.117 4.003 4.120 0.000 0.000 0.247 142 V C 1.949 177.757 176.094 -0.476 0.000 1.051 142 V CA 1.354 63.450 62.300 -0.340 0.000 1.036 142 V CB -0.648 30.850 31.823 -0.542 0.000 0.654 142 V HN 0.379 nan 8.190 nan 0.000 0.451 143 F N -0.508 119.411 119.950 -0.052 0.000 2.664 143 F HA 0.297 4.824 4.527 0.000 0.000 0.303 143 F C 2.312 178.111 175.800 -0.002 0.000 1.092 143 F CA 0.456 58.444 58.000 -0.021 0.000 1.305 143 F CB -0.246 38.749 39.000 -0.009 0.000 1.054 143 F HN -0.039 nan 8.300 nan 0.000 0.565 144 S N 0.760 116.529 115.700 0.115 0.000 2.380 144 S HA -0.205 4.265 4.470 0.000 0.000 0.229 144 S C 2.470 177.113 174.600 0.073 0.000 1.043 144 S CA 1.932 60.183 58.200 0.086 0.000 1.038 144 S CB -0.711 62.515 63.200 0.044 0.000 0.872 144 S HN 0.511 nan 8.310 nan 0.000 0.456 145 G N 2.258 111.089 108.800 0.052 0.000 2.604 145 G HA2 -0.024 3.936 3.960 0.000 0.000 0.216 145 G HA3 -0.024 3.936 3.960 0.000 0.000 0.216 145 G C 0.363 175.296 174.900 0.056 0.000 1.265 145 G CA 0.737 45.862 45.100 0.042 0.000 0.804 145 G HN 0.586 nan 8.290 nan 0.000 0.579 146 L N -0.269 120.997 121.223 0.071 0.000 2.640 146 L HA 0.076 4.416 4.340 0.000 0.000 0.300 146 L C 1.243 178.155 176.870 0.070 0.000 1.259 146 L CA 0.518 55.402 54.840 0.074 0.000 0.879 146 L CB 0.104 42.231 42.059 0.112 0.000 1.125 146 L HN 0.256 nan 8.230 nan 0.000 0.507 147 R N 1.333 121.864 120.500 0.050 0.000 2.544 147 R HA 0.195 4.535 4.340 0.000 0.000 0.426 147 R C 0.179 176.499 176.300 0.034 0.000 0.943 147 R CA -0.126 55.999 56.100 0.042 0.000 1.162 147 R CB 0.366 30.686 30.300 0.034 0.000 1.588 147 R HN 0.721 nan 8.270 nan 0.000 0.563 148 N N -0.126 118.595 118.700 0.035 0.000 2.160 148 N HA 0.126 4.867 4.740 0.000 0.000 0.226 148 N C -0.019 175.508 175.510 0.029 0.000 1.256 148 N CA -0.256 52.810 53.050 0.027 0.000 0.890 148 N CB 0.785 39.286 38.487 0.024 0.000 1.116 148 N HN -0.080 nan 8.380 nan 0.000 0.517 149 M N 1.847 121.471 119.600 0.040 0.000 2.198 149 M HA -0.011 4.469 4.480 0.000 0.000 0.292 149 M C 1.106 177.421 176.300 0.026 0.000 1.150 149 M CA 1.269 56.594 55.300 0.043 0.000 1.168 149 M CB -0.241 32.397 32.600 0.065 0.000 1.388 149 M HN 0.410 nan 8.290 nan 0.000 0.447 150 N N -1.944 116.771 118.700 0.026 0.000 1.926 150 N HA 0.025 4.765 4.740 0.000 0.000 0.236 150 N C -0.925 174.614 175.510 0.047 0.000 1.483 150 N CA -0.435 52.629 53.050 0.023 0.000 0.857 150 N CB -0.203 38.292 38.487 0.013 0.000 1.084 150 N HN 0.487 nan 8.380 nan 0.000 0.647 151 C N 1.283 120.605 119.300 0.037 0.000 2.727 151 C HA 0.690 5.150 4.460 0.000 0.000 0.369 151 C C -1.586 173.423 174.990 0.031 0.000 1.067 151 C CA -0.470 58.549 59.018 0.001 0.000 1.273 151 C CB -0.277 27.408 27.740 -0.091 0.000 1.778 151 C HN 0.405 nan 8.230 nan 0.000 0.467 152 I N 5.317 125.947 120.570 0.099 0.000 2.497 152 I HA 0.335 4.505 4.170 0.000 0.000 0.284 152 I C -0.546 175.653 176.117 0.137 0.000 1.060 152 I CA -0.179 61.188 61.300 0.113 0.000 1.071 152 I CB 1.539 39.607 38.000 0.113 0.000 1.216 152 I HN 0.532 nan 8.210 nan 0.000 0.442 153 E N 7.320 127.578 120.200 0.096 0.000 2.081 153 E HA 0.390 4.740 4.350 0.000 0.000 0.281 153 E C -0.077 176.602 176.600 0.131 0.000 0.986 153 E CA -0.215 56.253 56.400 0.115 0.000 0.796 153 E CB 1.618 31.348 29.700 0.050 0.000 1.085 153 E HN 0.590 nan 8.360 nan 0.000 0.398 154 M N 1.520 121.195 119.600 0.125 0.000 2.347 154 M HA 0.220 4.700 4.480 0.000 0.000 0.302 154 M C 0.991 177.260 176.300 -0.050 0.000 1.051 154 M CA -0.306 55.046 55.300 0.086 0.000 0.988 154 M CB 1.182 33.893 32.600 0.184 0.000 1.475 154 M HN 0.312 nan 8.290 nan 0.000 0.530 155 G N -0.213 108.503 108.800 -0.139 0.000 2.684 155 G HA2 0.390 4.350 3.960 0.000 0.000 0.255 155 G HA3 0.390 4.350 3.960 0.000 0.000 0.255 155 G C 0.960 175.352 174.900 -0.847 0.000 1.219 155 G CA 0.283 45.189 45.100 -0.324 0.000 0.901 155 G HN 0.565 nan 8.290 nan 0.000 0.548 156 G N -1.061 107.397 108.800 -0.570 0.000 2.153 156 G HA2 -0.267 3.693 3.960 0.000 0.000 0.252 156 G HA3 -0.267 3.693 3.960 0.000 0.000 0.252 156 G C 0.339 175.105 174.900 -0.223 0.000 0.994 156 G CA 0.458 45.316 45.100 -0.403 0.000 0.698 156 G HN 0.749 nan 8.290 nan 0.000 0.521 157 N N 0.252 118.847 118.700 -0.174 0.000 2.402 157 N HA 0.557 5.297 4.740 0.000 0.000 0.294 157 N C -3.027 172.440 175.510 -0.071 0.000 1.203 157 N CA -1.444 51.544 53.050 -0.103 0.000 0.838 157 N CB 2.782 41.217 38.487 -0.086 0.000 1.306 157 N HN -0.002 nan 8.380 nan 0.000 0.510 158 P HA 0.303 nan 4.420 nan 0.000 0.247 158 P C -1.222 176.035 177.300 -0.071 0.000 1.683 158 P CA -0.280 62.790 63.100 -0.050 0.000 1.143 158 P CB -0.014 31.660 31.700 -0.043 0.000 1.577 159 L N 0.075 121.251 121.223 -0.079 0.000 2.431 159 L HA 0.670 5.010 4.340 0.000 0.000 0.266 159 L C -0.260 176.562 176.870 -0.080 0.000 0.978 159 L CA -1.095 53.663 54.840 -0.137 0.000 0.822 159 L CB 2.653 44.535 42.059 -0.296 0.000 1.310 159 L HN 0.003 nan 8.230 nan 0.000 0.409 160 E N 1.339 121.503 120.200 -0.061 0.000 2.330 160 E HA 0.274 4.624 4.350 0.000 0.000 0.256 160 E C -0.047 176.589 176.600 0.059 0.000 1.146 160 E CA -0.411 55.997 56.400 0.014 0.000 0.945 160 E CB 1.142 30.851 29.700 0.015 0.000 1.182 160 E HN 0.735 nan 8.360 nan 0.000 0.480 161 N N -0.139 118.640 118.700 0.131 0.000 2.270 161 N HA -0.153 4.587 4.740 0.000 0.000 0.181 161 N C 1.689 177.317 175.510 0.196 0.000 1.016 161 N CA 1.154 54.348 53.050 0.240 0.000 0.870 161 N CB 0.121 38.717 38.487 0.182 0.000 0.979 161 N HN 0.359 nan 8.380 nan 0.000 0.431 162 S N -0.530 115.229 115.700 0.099 0.000 2.419 162 S HA -0.093 4.377 4.470 0.000 0.000 0.235 162 S C 2.127 176.750 174.600 0.039 0.000 1.019 162 S CA 1.133 59.375 58.200 0.069 0.000 0.982 162 S CB -0.923 62.300 63.200 0.038 0.000 0.789 162 S HN 0.370 nan 8.310 nan 0.000 0.490 163 G N 0.806 109.590 108.800 -0.026 0.000 2.422 163 G HA2 0.075 4.035 3.960 0.000 0.000 0.218 163 G HA3 0.075 4.035 3.960 0.000 0.000 0.218 163 G C 0.408 175.227 174.900 -0.136 0.000 1.146 163 G CA 0.174 45.198 45.100 -0.126 0.000 0.769 163 G HN 0.485 nan 8.290 nan 0.000 0.547 164 F N 0.040 120.025 119.950 0.058 0.000 2.426 164 F HA 0.486 5.013 4.527 0.000 0.000 0.309 164 F C 0.760 176.591 175.800 0.051 0.000 1.246 164 F CA -0.291 57.752 58.000 0.071 0.000 1.229 164 F CB 0.654 39.730 39.000 0.126 0.000 1.255 164 F HN 0.061 nan 8.300 nan 0.000 0.558 165 E N 1.335 121.701 120.200 0.277 0.000 2.352 165 E HA 0.284 4.634 4.350 0.000 0.000 0.280 165 E C -2.843 173.837 176.600 0.134 0.000 0.930 165 E CA -2.396 54.092 56.400 0.147 0.000 0.765 165 E CB 2.047 31.800 29.700 0.088 0.000 1.219 165 E HN 0.098 nan 8.360 nan 0.000 0.434 166 P HA -0.004 nan 4.420 nan 0.000 0.255 166 P C 0.423 177.767 177.300 0.075 0.000 1.161 166 P CA 1.510 64.657 63.100 0.078 0.000 0.768 166 P CB 0.048 31.780 31.700 0.054 0.000 0.746 167 G N 3.141 111.993 108.800 0.087 0.000 2.225 167 G HA2 -0.188 3.772 3.960 0.000 0.000 0.264 167 G HA3 -0.188 3.772 3.960 0.000 0.000 0.264 167 G C 0.968 175.916 174.900 0.080 0.000 1.060 167 G CA 0.142 45.292 45.100 0.084 0.000 0.833 167 G HN 0.698 nan 8.290 nan 0.000 0.498 168 A N -0.602 122.265 122.820 0.078 0.000 1.872 168 A HA 0.444 4.764 4.320 0.000 0.000 0.214 168 A C 1.643 179.143 177.584 -0.140 0.000 1.187 168 A CA 1.743 53.765 52.037 -0.026 0.000 0.614 168 A CB -0.184 18.787 19.000 -0.049 0.000 0.826 168 A HN 0.722 nan 8.150 nan 0.000 0.442 169 F N 0.769 120.771 119.950 0.086 0.000 2.692 169 F HA 0.178 4.705 4.527 0.000 0.000 0.303 169 F C 0.192 175.998 175.800 0.009 0.000 1.114 169 F CA -0.938 57.040 58.000 -0.037 0.000 1.361 169 F CB -0.585 38.319 39.000 -0.161 0.000 1.063 169 F HN 0.073 nan 8.300 nan 0.000 0.550 170 D N 1.027 121.518 120.400 0.152 0.000 2.658 170 D HA 0.208 4.848 4.640 0.000 0.000 0.230 170 D C 0.895 177.258 176.300 0.106 0.000 1.118 170 D CA 1.448 55.516 54.000 0.113 0.000 0.848 170 D CB 0.342 41.194 40.800 0.087 0.000 1.160 170 D HN 0.471 nan 8.370 nan 0.000 0.497 171 G N 3.155 112.004 108.800 0.081 0.000 2.274 171 G HA2 -0.097 3.863 3.960 0.000 0.000 0.251 171 G HA3 -0.097 3.863 3.960 0.000 0.000 0.251 171 G C -0.325 174.622 174.900 0.079 0.000 0.836 171 G CA 0.103 45.243 45.100 0.067 0.000 1.246 171 G HN 0.614 nan 8.290 nan 0.000 0.355 172 L N 1.708 122.971 121.223 0.067 0.000 2.422 172 L HA 0.375 4.715 4.340 0.000 0.000 0.263 172 L C 0.343 177.227 176.870 0.023 0.000 1.372 172 L CA -0.810 54.066 54.840 0.060 0.000 0.857 172 L CB 0.432 42.537 42.059 0.077 0.000 1.024 172 L HN 0.357 nan 8.230 nan 0.000 0.507 173 K N 3.811 124.222 120.400 0.018 0.000 2.163 173 K HA 0.357 4.677 4.320 0.000 0.000 0.267 173 K C -0.622 175.971 176.600 -0.012 0.000 1.098 173 K CA 0.084 56.370 56.287 -0.001 0.000 1.062 173 K CB -0.237 32.266 32.500 0.004 0.000 1.033 173 K HN 0.405 nan 8.250 nan 0.000 0.396 174 L N 0.150 121.351 121.223 -0.037 0.000 2.371 174 L HA 0.438 4.778 4.340 0.000 0.000 0.262 174 L C 0.111 176.942 176.870 -0.064 0.000 1.006 174 L CA -0.779 54.038 54.840 -0.039 0.000 0.818 174 L CB 1.300 43.338 42.059 -0.035 0.000 1.354 174 L HN 0.358 nan 8.230 nan 0.000 0.415 175 N N -0.499 118.178 118.700 -0.039 0.000 2.250 175 N HA 0.148 4.888 4.740 0.000 0.000 0.190 175 N C -0.248 175.237 175.510 -0.041 0.000 1.116 175 N CA 0.076 53.087 53.050 -0.065 0.000 0.881 175 N CB 0.092 38.538 38.487 -0.069 0.000 1.006 175 N HN 0.692 nan 8.380 nan 0.000 0.491 176 Y N -0.072 120.159 120.300 -0.116 0.000 2.602 176 Y HA 0.672 5.222 4.550 0.000 0.000 0.342 176 Y C -1.701 174.126 175.900 -0.121 0.000 1.029 176 Y CA -1.632 56.407 58.100 -0.103 0.000 1.080 176 Y CB 1.565 39.977 38.460 -0.080 0.000 1.284 176 Y HN -0.023 nan 8.280 nan 0.000 0.485 177 L N 4.523 125.575 121.223 -0.284 0.000 3.586 177 L HA 0.350 4.690 4.340 0.000 0.000 0.267 177 L C -2.202 174.570 176.870 -0.163 0.000 0.980 177 L CA -0.374 54.424 54.840 -0.070 0.000 1.199 177 L CB 1.321 43.216 42.059 -0.273 0.000 1.946 177 L HN 0.782 nan 8.230 nan 0.000 0.595 178 R N 6.397 126.962 120.500 0.108 0.000 2.422 178 R HA 0.633 4.973 4.340 0.000 0.000 0.307 178 R C -1.198 175.167 176.300 0.108 0.000 1.004 178 R CA -0.621 55.535 56.100 0.094 0.000 0.882 178 R CB 0.883 31.294 30.300 0.184 0.000 1.164 178 R HN 0.776 nan 8.270 nan 0.000 0.489 179 I N 4.569 125.189 120.570 0.082 0.000 2.373 179 I HA 0.098 4.268 4.170 0.000 0.000 0.287 179 I C 0.649 176.835 176.117 0.116 0.000 1.124 179 I CA -0.416 60.955 61.300 0.119 0.000 1.273 179 I CB 0.388 38.485 38.000 0.162 0.000 1.578 179 I HN 0.552 nan 8.210 nan 0.000 0.572 180 S N 1.986 117.757 115.700 0.119 0.000 2.634 180 S HA 0.196 4.666 4.470 0.000 0.000 0.261 180 S C 0.594 175.248 174.600 0.091 0.000 1.271 180 S CA -0.413 57.873 58.200 0.143 0.000 0.985 180 S CB 0.556 63.863 63.200 0.179 0.000 0.968 180 S HN 0.633 nan 8.310 nan 0.000 0.568 181 E N -0.882 119.396 120.200 0.130 0.000 2.202 181 E HA -0.233 4.117 4.350 0.000 0.000 0.214 181 E C 0.342 176.960 176.600 0.031 0.000 1.303 181 E CA 0.400 56.847 56.400 0.078 0.000 0.714 181 E CB -2.427 27.279 29.700 0.010 0.000 1.130 181 E HN 0.779 nan 8.360 nan 0.000 0.356 182 A N 0.952 123.807 122.820 0.059 0.000 3.936 182 A HA 0.549 4.869 4.320 0.000 0.000 0.160 182 A C 0.407 178.021 177.584 0.050 0.000 1.286 182 A CA -0.480 51.580 52.037 0.037 0.000 1.236 182 A CB 0.908 19.941 19.000 0.056 0.000 1.604 182 A HN 0.109 nan 8.150 nan 0.000 0.674 183 K N 0.533 120.963 120.400 0.050 0.000 2.792 183 K HA 0.321 4.641 4.320 0.000 0.000 0.207 183 K C -0.939 175.703 176.600 0.071 0.000 1.103 183 K CA -0.224 56.093 56.287 0.049 0.000 1.048 183 K CB 0.459 32.973 32.500 0.024 0.000 0.777 183 K HN 0.334 nan 8.250 nan 0.000 0.468 184 L N 1.407 122.689 121.223 0.099 0.000 2.455 184 L HA 0.015 4.355 4.340 0.000 0.000 0.272 184 L C 1.738 178.659 176.870 0.085 0.000 1.174 184 L CA 0.900 55.811 54.840 0.118 0.000 0.869 184 L CB 0.865 43.009 42.059 0.142 0.000 1.130 184 L HN 0.201 nan 8.230 nan 0.000 0.474 185 T N 1.049 115.651 114.554 0.079 0.000 3.037 185 T HA 0.242 4.592 4.350 0.000 0.000 0.252 185 T C 0.594 175.325 174.700 0.052 0.000 1.073 185 T CA 0.529 62.664 62.100 0.058 0.000 1.091 185 T CB 0.294 69.193 68.868 0.051 0.000 0.935 185 T HN 0.765 nan 8.240 nan 0.000 0.488 186 G N 0.222 109.058 108.800 0.060 0.000 2.708 186 G HA2 0.596 4.556 3.960 0.000 0.000 0.289 186 G HA3 0.596 4.556 3.960 0.000 0.000 0.289 186 G C -1.314 173.616 174.900 0.051 0.000 1.416 186 G CA -0.996 44.132 45.100 0.047 0.000 0.829 186 G HN 0.352 nan 8.290 nan 0.000 0.480 187 I N 1.912 122.505 120.570 0.037 0.000 2.533 187 I HA 0.143 4.313 4.170 0.000 0.000 0.284 187 I C -1.844 174.289 176.117 0.027 0.000 1.109 187 I CA -1.106 60.215 61.300 0.036 0.000 1.412 187 I CB 1.319 39.348 38.000 0.048 0.000 1.396 187 I HN 0.129 nan 8.210 nan 0.000 0.543 188 P HA 0.183 nan 4.420 nan 0.000 0.275 188 P C -0.284 177.026 177.300 0.016 0.000 1.228 188 P CA -0.327 62.742 63.100 -0.051 0.000 0.786 188 P CB 0.838 32.386 31.700 -0.253 0.000 0.927 189 K N 0.643 121.039 120.400 -0.007 0.000 2.313 189 K HA 0.033 4.353 4.320 0.000 0.000 0.197 189 K C 0.154 176.760 176.600 0.009 0.000 1.061 189 K CA 0.515 56.783 56.287 -0.031 0.000 0.980 189 K CB 0.193 32.638 32.500 -0.092 0.000 0.888 189 K HN 0.547 nan 8.250 nan 0.000 0.502 190 D N 1.695 122.108 120.400 0.021 0.000 2.943 190 D HA 0.105 4.745 4.640 0.000 0.000 0.249 190 D C -0.062 176.275 176.300 0.062 0.000 1.231 190 D CA -0.217 53.814 54.000 0.051 0.000 0.979 190 D CB 0.127 40.964 40.800 0.063 0.000 1.053 190 D HN -0.145 nan 8.370 nan 0.000 0.504 191 L N 0.478 121.727 121.223 0.044 0.000 2.578 191 L HA 0.533 4.873 4.340 0.000 0.000 0.259 191 L C -2.174 174.643 176.870 -0.088 0.000 1.082 191 L CA -2.477 52.224 54.840 -0.232 0.000 0.843 191 L CB 0.315 42.077 42.059 -0.496 0.000 1.535 191 L HN -0.039 nan 8.230 nan 0.000 0.510 192 P HA 0.209 nan 4.420 nan 0.000 0.282 192 P C -0.297 176.968 177.300 -0.060 0.000 1.262 192 P CA -0.158 62.877 63.100 -0.108 0.000 0.773 192 P CB 0.459 32.059 31.700 -0.166 0.000 0.879 193 E N 0.953 121.166 120.200 0.021 0.000 2.208 193 E HA -0.120 4.230 4.350 0.000 0.000 0.193 193 E C 1.259 177.867 176.600 0.013 0.000 0.988 193 E CA 1.406 57.846 56.400 0.066 0.000 0.828 193 E CB -0.389 29.337 29.700 0.043 0.000 0.763 193 E HN 0.573 nan 8.360 nan 0.000 0.478 194 T N -0.279 114.259 114.554 -0.026 0.000 3.163 194 T HA -0.021 4.329 4.350 0.000 0.000 0.260 194 T C 0.769 175.415 174.700 -0.089 0.000 1.156 194 T CA -0.201 61.873 62.100 -0.044 0.000 1.072 194 T CB -0.146 68.699 68.868 -0.039 0.000 0.937 194 T HN -0.106 nan 8.240 nan 0.000 0.528 195 L N 2.857 124.003 121.223 -0.129 0.000 2.628 195 L HA 0.117 4.457 4.340 0.000 0.000 0.274 195 L C 1.114 177.870 176.870 -0.190 0.000 1.209 195 L CA 0.256 54.973 54.840 -0.206 0.000 0.930 195 L CB -0.424 41.430 42.059 -0.342 0.000 1.183 195 L HN 0.226 nan 8.230 nan 0.000 0.492 196 N N 2.316 120.880 118.700 -0.226 0.000 2.499 196 N HA 0.100 4.840 4.740 0.000 0.000 0.182 196 N C -0.360 174.993 175.510 -0.262 0.000 1.034 196 N CA 0.238 53.108 53.050 -0.301 0.000 0.882 196 N CB 0.806 39.060 38.487 -0.389 0.000 1.125 196 N HN 0.639 nan 8.380 nan 0.000 0.436 197 E N 0.740 120.784 120.200 -0.260 0.000 2.256 197 E HA 0.469 4.819 4.350 0.000 0.000 0.267 197 E C -1.362 175.005 176.600 -0.389 0.000 0.892 197 E CA -0.694 55.540 56.400 -0.277 0.000 0.775 197 E CB 2.952 32.520 29.700 -0.220 0.000 1.207 197 E HN -0.048 nan 8.360 nan 0.000 0.420 198 L N 1.748 122.746 121.223 -0.375 0.000 2.562 198 L HA 0.334 4.674 4.340 0.000 0.000 0.266 198 L C -1.758 174.927 176.870 -0.309 0.000 0.949 198 L CA -0.199 54.435 54.840 -0.345 0.000 0.879 198 L CB 1.504 43.316 42.059 -0.411 0.000 1.278 198 L HN 0.572 nan 8.230 nan 0.000 0.404 199 H N 6.471 125.370 119.070 -0.285 0.000 2.492 199 H HA 0.556 5.112 4.556 0.000 0.000 0.345 199 H C -0.624 174.665 175.328 -0.065 0.000 1.136 199 H CA -0.875 55.093 56.048 -0.134 0.000 1.202 199 H CB 2.497 32.213 29.762 -0.076 0.000 1.524 199 H HN 0.507 nan 8.280 nan 0.000 0.506 200 L N 2.454 123.722 121.223 0.076 0.000 3.439 200 L HA 0.030 4.370 4.340 0.000 0.000 0.313 200 L C 0.510 177.452 176.870 0.121 0.000 1.292 200 L CA -0.098 54.789 54.840 0.078 0.000 1.020 200 L CB -0.357 41.718 42.059 0.028 0.000 1.424 200 L HN 0.746 nan 8.230 nan 0.000 0.612 201 D N -0.366 120.137 120.400 0.173 0.000 2.406 201 D HA -0.110 4.530 4.640 0.000 0.000 0.234 201 D C -0.245 176.222 176.300 0.279 0.000 1.196 201 D CA 0.162 54.285 54.000 0.205 0.000 0.881 201 D CB 0.326 41.308 40.800 0.304 0.000 1.205 201 D HN 0.278 nan 8.370 nan 0.000 0.453 202 H N -0.627 118.529 119.070 0.144 0.000 2.702 202 H HA -0.135 4.421 4.556 0.000 0.000 0.328 202 H C -0.324 175.059 175.328 0.091 0.000 1.111 202 H CA 0.887 57.005 56.048 0.116 0.000 1.109 202 H CB -1.345 28.453 29.762 0.059 0.000 1.606 202 H HN 0.398 nan 8.280 nan 0.000 0.399 203 N N 0.141 118.929 118.700 0.147 0.000 3.455 203 N HA 0.372 5.112 4.740 0.000 0.000 0.358 203 N C 0.368 175.929 175.510 0.085 0.000 1.580 203 N CA -0.775 52.343 53.050 0.114 0.000 0.692 203 N CB 0.935 39.483 38.487 0.101 0.000 1.978 203 N HN 0.232 nan 8.380 nan 0.000 0.651 204 K N 0.716 121.158 120.400 0.070 0.000 2.646 204 K HA 0.453 4.774 4.320 0.000 0.000 0.206 204 K C -0.303 176.323 176.600 0.044 0.000 1.069 204 K CA -0.168 56.150 56.287 0.053 0.000 1.067 204 K CB 0.185 32.714 32.500 0.049 0.000 0.807 204 K HN 0.407 nan 8.250 nan 0.000 0.482 205 I N 1.907 122.504 120.570 0.045 0.000 2.845 205 I HA -0.173 3.997 4.170 0.000 0.000 0.296 205 I C 1.463 177.594 176.117 0.023 0.000 1.216 205 I CA 0.269 61.591 61.300 0.037 0.000 1.438 205 I CB 0.586 38.607 38.000 0.036 0.000 1.342 205 I HN 0.209 nan 8.210 nan 0.000 0.577 206 Q N 4.729 124.542 119.800 0.021 0.000 2.165 206 Q HA 0.307 4.647 4.340 0.000 0.000 0.197 206 Q C 0.167 176.171 176.000 0.007 0.000 0.952 206 Q CA 0.694 56.505 55.803 0.013 0.000 0.848 206 Q CB 0.502 29.249 28.738 0.015 0.000 0.931 206 Q HN 0.829 nan 8.270 nan 0.000 0.470 207 A N 0.312 123.137 122.820 0.009 0.000 2.583 207 A HA 0.461 4.781 4.320 0.000 0.000 0.298 207 A C -1.437 176.152 177.584 0.009 0.000 1.055 207 A CA -0.728 51.312 52.037 0.005 0.000 0.714 207 A CB 0.547 19.548 19.000 0.003 0.000 1.277 207 A HN 0.218 nan 8.150 nan 0.000 0.406 208 I N 1.758 122.334 120.570 0.009 0.000 2.312 208 I HA 0.517 4.687 4.170 0.000 0.000 0.291 208 I C 0.063 176.190 176.117 0.018 0.000 1.031 208 I CA 0.004 61.314 61.300 0.016 0.000 1.293 208 I CB 0.664 38.677 38.000 0.022 0.000 1.403 208 I HN 0.817 nan 8.210 nan 0.000 0.484 209 E N 4.817 125.027 120.200 0.016 0.000 2.700 209 E HA 0.134 4.484 4.350 0.000 0.000 0.253 209 E C 0.534 177.155 176.600 0.035 0.000 1.175 209 E CA -0.731 55.679 56.400 0.018 0.000 1.010 209 E CB 0.933 30.637 29.700 0.006 0.000 1.284 209 E HN 0.655 nan 8.360 nan 0.000 0.557 210 L N 1.003 122.252 121.223 0.042 0.000 1.956 210 L HA -0.222 4.118 4.340 0.000 0.000 0.216 210 L C 1.382 178.301 176.870 0.082 0.000 1.073 210 L CA 2.119 57.015 54.840 0.093 0.000 0.762 210 L CB -0.453 41.653 42.059 0.079 0.000 0.889 210 L HN 0.490 nan 8.230 nan 0.000 0.433 211 E N -0.590 119.583 120.200 -0.045 0.000 2.489 211 E HA -0.042 4.308 4.350 0.000 0.000 0.193 211 E C 1.487 177.941 176.600 -0.243 0.000 1.057 211 E CA 0.372 56.646 56.400 -0.211 0.000 0.866 211 E CB -0.240 29.342 29.700 -0.197 0.000 0.916 211 E HN 0.471 nan 8.360 nan 0.000 0.500 212 D N 0.882 121.206 120.400 -0.127 0.000 2.156 212 D HA -0.182 4.458 4.640 0.000 0.000 0.190 212 D C 1.083 177.254 176.300 -0.215 0.000 0.998 212 D CA 1.174 55.104 54.000 -0.116 0.000 0.842 212 D CB -0.074 40.712 40.800 -0.024 0.000 0.974 212 D HN 0.216 nan 8.370 nan 0.000 0.447 213 L N 1.040 122.184 121.223 -0.131 0.000 2.672 213 L HA 0.098 4.438 4.340 0.000 0.000 0.236 213 L C 1.690 178.333 176.870 -0.379 0.000 1.186 213 L CA -0.423 54.330 54.840 -0.144 0.000 0.977 213 L CB -0.198 41.924 42.059 0.105 0.000 1.203 213 L HN 0.050 nan 8.230 nan 0.000 0.448 214 L N 1.683 122.540 121.223 -0.611 0.000 1.934 214 L HA -0.246 4.094 4.340 0.000 0.000 0.227 214 L C 2.729 179.239 176.870 -0.600 0.000 1.084 214 L CA 2.117 56.442 54.840 -0.859 0.000 0.790 214 L CB -0.361 41.221 42.059 -0.796 0.000 0.896 214 L HN 0.443 nan 8.230 nan 0.000 0.437 215 R N -1.572 118.558 120.500 -0.617 0.000 2.339 215 R HA -0.111 4.229 4.340 0.000 0.000 0.199 215 R C 0.672 176.888 176.300 -0.140 0.000 1.018 215 R CA 0.857 56.742 56.100 -0.359 0.000 1.036 215 R CB -1.026 29.102 30.300 -0.287 0.000 0.899 215 R HN 0.583 nan 8.270 nan 0.000 0.473 216 Y N 1.904 122.151 120.300 -0.089 0.000 2.775 216 Y HA 0.100 4.650 4.550 0.000 0.000 0.349 216 Y C 1.024 176.910 175.900 -0.023 0.000 1.094 216 Y CA -0.680 57.378 58.100 -0.070 0.000 1.467 216 Y CB 0.393 38.803 38.460 -0.084 0.000 1.272 216 Y HN 0.234 nan 8.280 nan 0.000 0.515 217 S N -0.529 115.245 115.700 0.123 0.000 2.795 217 S HA -0.060 4.410 4.470 0.000 0.000 0.236 217 S C 0.662 175.321 174.600 0.099 0.000 0.973 217 S CA 0.317 58.581 58.200 0.108 0.000 0.982 217 S CB -0.402 62.846 63.200 0.080 0.000 0.786 217 S HN 0.503 nan 8.310 nan 0.000 0.538 218 K N 0.722 121.180 120.400 0.098 0.000 2.860 218 K HA 0.367 4.687 4.320 0.000 0.000 0.204 218 K C -0.760 175.898 176.600 0.096 0.000 1.127 218 K CA -0.156 56.187 56.287 0.093 0.000 1.050 218 K CB 0.617 33.142 32.500 0.042 0.000 0.745 218 K HN 0.324 nan 8.250 nan 0.000 0.459 219 L N 0.594 121.890 121.223 0.121 0.000 2.357 219 L HA 0.340 4.680 4.340 0.000 0.000 0.273 219 L C 0.745 177.817 176.870 0.337 0.000 1.080 219 L CA -0.483 54.422 54.840 0.108 0.000 0.803 219 L CB 0.601 42.679 42.059 0.031 0.000 1.174 219 L HN 0.233 nan 8.230 nan 0.000 0.443 220 Y N 0.608 120.865 120.300 -0.071 0.000 2.539 220 Y HA 0.213 4.763 4.550 0.000 0.000 0.284 220 Y C 0.968 176.811 175.900 -0.096 0.000 1.134 220 Y CA -0.638 57.423 58.100 -0.066 0.000 1.251 220 Y CB 0.843 39.273 38.460 -0.051 0.000 1.260 220 Y HN 0.504 nan 8.280 nan 0.000 0.528 221 R N 0.487 121.008 120.500 0.036 0.000 2.902 221 R HA 0.589 4.929 4.340 0.000 0.000 0.258 221 R C -1.908 174.259 176.300 -0.221 0.000 1.071 221 R CA -0.886 55.140 56.100 -0.123 0.000 1.024 221 R CB 2.263 32.462 30.300 -0.168 0.000 1.184 221 R HN -0.010 nan 8.270 nan 0.000 0.492 222 L N 0.080 121.125 121.223 -0.295 0.000 2.727 222 L HA 0.463 4.803 4.340 0.000 0.000 0.255 222 L C -1.229 175.464 176.870 -0.295 0.000 0.983 222 L CA 0.029 54.695 54.840 -0.291 0.000 0.945 222 L CB 1.701 43.681 42.059 -0.132 0.000 1.242 222 L HN 0.695 nan 8.230 nan 0.000 0.449 223 G N 3.570 112.101 108.800 -0.448 0.000 2.356 223 G HA2 0.580 4.540 3.960 0.000 0.000 0.298 223 G HA3 0.580 4.540 3.960 0.000 0.000 0.298 223 G C -0.067 174.792 174.900 -0.068 0.000 1.145 223 G CA -0.394 44.573 45.100 -0.222 0.000 0.850 223 G HN 0.632 nan 8.290 nan 0.000 0.487 224 L N 2.323 123.556 121.223 0.017 0.000 3.410 224 L HA 0.251 4.591 4.340 0.000 0.000 0.309 224 L C 1.656 178.548 176.870 0.036 0.000 1.254 224 L CA -0.473 54.380 54.840 0.022 0.000 1.048 224 L CB 0.405 42.466 42.059 0.003 0.000 1.442 224 L HN 0.711 nan 8.230 nan 0.000 0.615 225 G N -0.903 107.946 108.800 0.083 0.000 2.905 225 G HA2 -0.122 3.838 3.960 0.000 0.000 0.233 225 G HA3 -0.122 3.838 3.960 0.000 0.000 0.233 225 G C -0.110 174.797 174.900 0.011 0.000 1.243 225 G CA 0.270 45.412 45.100 0.070 0.000 0.856 225 G HN 0.632 nan 8.290 nan 0.000 0.594 226 H N -0.332 118.623 119.070 -0.192 0.000 2.496 226 H HA -0.135 4.421 4.556 0.000 0.000 0.323 226 H C 0.762 175.990 175.328 -0.166 0.000 1.054 226 H CA 1.315 57.201 56.048 -0.271 0.000 1.095 226 H CB -1.000 28.330 29.762 -0.719 0.000 1.595 226 H HN 0.524 nan 8.280 nan 0.000 0.388 227 N N -0.025 118.647 118.700 -0.047 0.000 3.513 227 N HA 0.297 5.037 4.740 0.000 0.000 0.351 227 N C 0.023 175.519 175.510 -0.023 0.000 1.624 227 N CA -0.615 52.429 53.050 -0.009 0.000 0.712 227 N CB 1.133 39.621 38.487 0.001 0.000 2.106 227 N HN 0.365 nan 8.380 nan 0.000 0.649 228 Q N 0.892 120.687 119.800 -0.009 0.000 2.158 228 Q HA 0.417 4.757 4.340 0.000 0.000 0.306 228 Q C -0.661 175.330 176.000 -0.015 0.000 0.878 228 Q CA -0.129 55.667 55.803 -0.013 0.000 1.136 228 Q CB 0.621 29.361 28.738 0.003 0.000 1.253 228 Q HN 0.459 nan 8.270 nan 0.000 0.441 229 I N 0.837 121.393 120.570 -0.022 0.000 2.581 229 I HA -0.002 4.168 4.170 0.000 0.000 0.285 229 I C 1.368 177.470 176.117 -0.026 0.000 1.129 229 I CA 0.380 61.668 61.300 -0.020 0.000 1.397 229 I CB 0.582 38.570 38.000 -0.020 0.000 1.399 229 I HN 0.174 nan 8.210 nan 0.000 0.537 230 R N 6.068 126.556 120.500 -0.019 0.000 2.121 230 R HA 0.303 4.643 4.340 0.000 0.000 0.206 230 R C 0.035 176.323 176.300 -0.021 0.000 1.094 230 R CA 0.677 56.765 56.100 -0.021 0.000 1.055 230 R CB 0.387 30.678 30.300 -0.014 0.000 0.964 230 R HN 0.690 nan 8.270 nan 0.000 0.473 231 M N 0.868 120.458 119.600 -0.016 0.000 2.122 231 M HA 0.349 4.829 4.480 0.000 0.000 0.269 231 M C -1.027 175.266 176.300 -0.012 0.000 0.954 231 M CA -0.702 54.588 55.300 -0.016 0.000 0.998 231 M CB 2.292 34.884 32.600 -0.014 0.000 1.755 231 M HN -0.143 nan 8.290 nan 0.000 0.459 232 I N 2.979 123.541 120.570 -0.014 0.000 2.337 232 I HA 0.300 4.470 4.170 0.000 0.000 0.291 232 I C -0.296 175.818 176.117 -0.006 0.000 1.046 232 I CA 0.536 61.832 61.300 -0.006 0.000 1.324 232 I CB 1.024 39.021 38.000 -0.004 0.000 1.409 232 I HN 1.013 nan 8.210 nan 0.000 0.494 233 E N 7.040 127.241 120.200 0.003 0.000 2.338 233 E HA 0.089 4.439 4.350 0.000 0.000 0.272 233 E C -0.213 176.389 176.600 0.002 0.000 1.029 233 E CA -0.630 55.772 56.400 0.003 0.000 0.872 233 E CB 0.676 30.384 29.700 0.012 0.000 1.015 233 E HN 0.725 nan 8.360 nan 0.000 0.417 234 N N 3.284 121.977 118.700 -0.012 0.000 2.508 234 N HA 0.169 4.909 4.740 0.000 0.000 0.264 234 N C 0.837 176.329 175.510 -0.030 0.000 1.216 234 N CA 0.411 53.445 53.050 -0.027 0.000 0.943 234 N CB 1.216 39.680 38.487 -0.038 0.000 1.113 234 N HN 0.761 nan 8.380 nan 0.000 0.447 235 G N 0.211 108.969 108.800 -0.069 0.000 2.317 235 G HA2 -0.388 3.572 3.960 0.000 0.000 0.227 235 G HA3 -0.388 3.572 3.960 0.000 0.000 0.227 235 G C 1.098 175.901 174.900 -0.161 0.000 1.042 235 G CA 1.085 46.100 45.100 -0.141 0.000 0.623 235 G HN 1.103 nan 8.290 nan 0.000 0.509 236 S N 0.710 116.427 115.700 0.028 0.000 2.370 236 S HA 0.088 4.558 4.470 0.000 0.000 0.226 236 S C 2.154 176.844 174.600 0.151 0.000 1.033 236 S CA 1.535 59.850 58.200 0.192 0.000 1.011 236 S CB -0.388 62.891 63.200 0.130 0.000 0.852 236 S HN 0.635 nan 8.310 nan 0.000 0.457 237 L N 2.393 123.629 121.223 0.023 0.000 2.650 237 L HA 0.131 4.471 4.340 0.000 0.000 0.235 237 L C 2.651 179.479 176.870 -0.070 0.000 1.149 237 L CA 0.633 55.481 54.840 0.012 0.000 0.887 237 L CB -0.578 41.485 42.059 0.007 0.000 1.021 237 L HN 0.598 nan 8.230 nan 0.000 0.441 238 S N -0.177 115.376 115.700 -0.245 0.000 2.425 238 S HA -0.078 4.392 4.470 0.000 0.000 0.225 238 S C 1.619 176.003 174.600 -0.360 0.000 1.024 238 S CA 0.452 58.427 58.200 -0.376 0.000 0.951 238 S CB -0.370 62.473 63.200 -0.596 0.000 0.796 238 S HN 0.399 nan 8.310 nan 0.000 0.498 239 F N 1.083 121.019 119.950 -0.023 0.000 2.722 239 F HA 0.301 4.828 4.527 0.000 0.000 0.298 239 F C 0.339 176.133 175.800 -0.009 0.000 1.175 239 F CA -0.036 57.949 58.000 -0.025 0.000 1.462 239 F CB -0.162 38.811 39.000 -0.046 0.000 1.111 239 F HN 0.188 nan 8.300 nan 0.000 0.592 240 L N 0.939 122.235 121.223 0.121 0.000 2.923 240 L HA 0.272 4.612 4.340 0.000 0.000 0.231 240 L C -1.435 175.456 176.870 0.034 0.000 1.300 240 L CA -1.802 53.091 54.840 0.088 0.000 1.184 240 L CB -0.745 41.361 42.059 0.078 0.000 1.511 240 L HN -0.197 nan 8.230 nan 0.000 0.448 241 P HA -0.220 nan 4.420 nan 0.000 0.219 241 P C 1.304 178.588 177.300 -0.028 0.000 1.161 241 P CA 1.791 64.885 63.100 -0.010 0.000 0.909 241 P CB 0.034 31.735 31.700 0.002 0.000 0.793 242 T N -4.343 110.204 114.554 -0.012 0.000 3.188 242 T HA 0.176 4.526 4.350 0.000 0.000 0.250 242 T C 0.532 175.176 174.700 -0.094 0.000 1.077 242 T CA -0.452 61.604 62.100 -0.074 0.000 0.967 242 T CB -0.939 67.878 68.868 -0.085 0.000 1.006 242 T HN -0.150 nan 8.240 nan 0.000 0.552 243 L N 2.272 123.477 121.223 -0.030 0.000 2.601 243 L HA 0.195 4.535 4.340 0.000 0.000 0.277 243 L C 1.271 178.096 176.870 -0.075 0.000 1.219 243 L CA 0.442 55.270 54.840 -0.020 0.000 0.915 243 L CB 0.303 42.365 42.059 0.004 0.000 1.160 243 L HN 0.112 nan 8.230 nan 0.000 0.494 244 R N 2.646 123.095 120.500 -0.086 0.000 2.191 244 R HA 0.271 4.611 4.340 0.000 0.000 0.196 244 R C -0.316 175.948 176.300 -0.059 0.000 0.991 244 R CA 0.168 56.203 56.100 -0.108 0.000 1.075 244 R CB 0.527 30.732 30.300 -0.159 0.000 1.040 244 R HN 0.660 nan 8.270 nan 0.000 0.526 245 E N 0.994 121.165 120.200 -0.048 0.000 2.256 245 E HA 0.276 4.626 4.350 0.000 0.000 0.268 245 E C -1.713 174.852 176.600 -0.058 0.000 0.877 245 E CA -0.712 55.657 56.400 -0.053 0.000 0.757 245 E CB 2.675 32.313 29.700 -0.102 0.000 1.183 245 E HN -0.155 nan 8.360 nan 0.000 0.418 246 L N 3.177 124.402 121.223 0.002 0.000 2.427 246 L HA 0.289 4.629 4.340 0.000 0.000 0.264 246 L C -1.285 175.663 176.870 0.129 0.000 0.989 246 L CA -0.232 54.624 54.840 0.026 0.000 0.865 246 L CB 0.840 42.926 42.059 0.046 0.000 1.209 246 L HN 0.557 nan 8.230 nan 0.000 0.430 247 H N 5.590 124.607 119.070 -0.088 0.000 2.620 247 H HA 0.354 4.910 4.556 0.000 0.000 0.313 247 H C -0.261 175.063 175.328 -0.006 0.000 1.075 247 H CA -0.513 55.527 56.048 -0.013 0.000 1.397 247 H CB 1.979 31.750 29.762 0.016 0.000 1.446 247 H HN 0.525 nan 8.280 nan 0.000 0.493 248 L N 4.133 125.400 121.223 0.074 0.000 3.519 248 L HA 0.058 4.398 4.340 0.000 0.000 0.323 248 L C 0.231 177.031 176.870 -0.117 0.000 1.289 248 L CA -0.139 54.697 54.840 -0.007 0.000 1.039 248 L CB -0.042 42.021 42.059 0.005 0.000 1.438 248 L HN 0.683 nan 8.230 nan 0.000 0.619 249 D N -1.046 119.226 120.400 -0.213 0.000 2.371 249 D HA -0.013 4.627 4.640 0.000 0.000 0.242 249 D C -0.305 175.772 176.300 -0.372 0.000 1.218 249 D CA -0.141 53.564 54.000 -0.492 0.000 0.945 249 D CB 0.445 40.646 40.800 -0.998 0.000 1.137 249 D HN 0.223 nan 8.370 nan 0.000 0.464 250 N N 0.389 118.841 118.700 -0.414 0.000 2.738 250 N HA -0.135 4.605 4.740 0.000 0.000 0.249 250 N C -0.697 174.653 175.510 -0.266 0.000 1.047 250 N CA 0.316 53.136 53.050 -0.383 0.000 0.707 250 N CB -0.783 37.277 38.487 -0.712 0.000 0.937 250 N HN 0.496 nan 8.380 nan 0.000 0.545 251 N N 0.026 118.609 118.700 -0.194 0.000 3.294 251 N HA 0.316 5.056 4.740 0.000 0.000 0.355 251 N C 0.051 175.502 175.510 -0.098 0.000 1.497 251 N CA -0.581 52.394 53.050 -0.125 0.000 0.707 251 N CB 0.733 39.160 38.487 -0.100 0.000 1.732 251 N HN -0.020 nan 8.380 nan 0.000 0.640 252 K N 1.116 121.474 120.400 -0.069 0.000 2.498 252 K HA 0.376 4.696 4.320 0.000 0.000 0.207 252 K C 0.007 176.576 176.600 -0.050 0.000 1.033 252 K CA -0.191 56.065 56.287 -0.053 0.000 1.138 252 K CB -0.082 32.397 32.500 -0.035 0.000 0.860 252 K HN 0.391 nan 8.250 nan 0.000 0.490 253 L N 1.474 122.660 121.223 -0.063 0.000 2.483 253 L HA -0.042 4.298 4.340 0.000 0.000 0.276 253 L C 1.468 178.305 176.870 -0.055 0.000 1.213 253 L CA 0.275 55.081 54.840 -0.057 0.000 0.843 253 L CB 0.570 42.589 42.059 -0.067 0.000 1.107 253 L HN 0.180 nan 8.230 nan 0.000 0.487 254 S N 0.969 116.640 115.700 -0.048 0.000 2.559 254 S HA 0.180 4.650 4.470 0.000 0.000 0.226 254 S C 0.254 174.824 174.600 -0.051 0.000 1.030 254 S CA -0.643 57.531 58.200 -0.045 0.000 0.956 254 S CB 0.411 63.590 63.200 -0.035 0.000 0.900 254 S HN 0.762 nan 8.310 nan 0.000 0.510 255 R N 0.208 120.673 120.500 -0.059 0.000 2.643 255 R HA 0.581 4.921 4.340 0.000 0.000 0.269 255 R C -1.629 174.618 176.300 -0.089 0.000 1.037 255 R CA -0.822 55.233 56.100 -0.075 0.000 0.894 255 R CB 0.939 31.195 30.300 -0.072 0.000 1.238 255 R HN -0.031 nan 8.270 nan 0.000 0.459 256 V N 3.425 123.263 119.914 -0.127 0.000 2.584 256 V HA 0.053 4.173 4.120 0.000 0.000 0.303 256 V C -1.557 174.460 176.094 -0.127 0.000 1.035 256 V CA -0.499 61.709 62.300 -0.152 0.000 1.172 256 V CB -0.050 31.556 31.823 -0.362 0.000 0.896 256 V HN 0.697 nan 8.190 nan 0.000 0.486 257 P HA 0.129 nan 4.420 nan 0.000 0.263 257 P C -0.209 177.057 177.300 -0.057 0.000 1.195 257 P CA 0.025 63.097 63.100 -0.046 0.000 0.762 257 P CB 0.481 32.174 31.700 -0.012 0.000 0.799 258 A N 3.177 125.963 122.820 -0.057 0.000 2.520 258 A HA 0.435 4.756 4.320 0.000 0.000 0.245 258 A C 1.478 179.032 177.584 -0.048 0.000 1.072 258 A CA 0.846 52.845 52.037 -0.063 0.000 0.761 258 A CB -0.989 17.976 19.000 -0.058 0.000 1.004 258 A HN 0.859 nan 8.150 nan 0.000 0.499 259 G N 1.076 109.846 108.800 -0.049 0.000 2.380 259 G HA2 -0.222 3.738 3.960 0.000 0.000 0.197 259 G HA3 -0.222 3.738 3.960 0.000 0.000 0.197 259 G C 1.015 175.912 174.900 -0.005 0.000 1.001 259 G CA 0.157 45.234 45.100 -0.039 0.000 0.668 259 G HN 0.691 nan 8.290 nan 0.000 0.483 260 L N 1.057 122.297 121.223 0.028 0.000 2.064 260 L HA -0.235 4.105 4.340 0.000 0.000 0.234 260 L C 0.409 177.367 176.870 0.146 0.000 1.103 260 L CA 3.135 58.051 54.840 0.127 0.000 0.824 260 L CB -1.788 40.396 42.059 0.209 0.000 0.919 260 L HN 0.268 nan 8.230 nan 0.000 0.447 261 P HA -0.166 nan 4.420 nan 0.000 0.216 261 P C 0.840 178.152 177.300 0.020 0.000 1.154 261 P CA 1.634 64.790 63.100 0.093 0.000 0.865 261 P CB -0.093 31.637 31.700 0.051 0.000 0.789 262 D N -1.322 119.075 120.400 -0.006 0.000 2.371 262 D HA -0.020 4.621 4.640 0.000 0.000 0.221 262 D C 0.545 176.814 176.300 -0.051 0.000 0.986 262 D CA 0.557 54.534 54.000 -0.038 0.000 0.899 262 D CB -0.477 40.290 40.800 -0.055 0.000 0.902 262 D HN 0.221 nan 8.370 nan 0.000 0.530 263 L N 1.036 122.237 121.223 -0.038 0.000 2.328 263 L HA 0.169 4.509 4.340 0.000 0.000 0.280 263 L C 1.105 177.921 176.870 -0.090 0.000 1.111 263 L CA -0.388 54.420 54.840 -0.053 0.000 0.909 263 L CB 0.777 42.822 42.059 -0.023 0.000 1.277 263 L HN -0.310 nan 8.230 nan 0.000 0.433 264 K N 1.961 122.300 120.400 -0.101 0.000 2.362 264 K HA -0.137 4.183 4.320 0.000 0.000 0.202 264 K C 0.871 177.369 176.600 -0.169 0.000 1.045 264 K CA 1.225 57.433 56.287 -0.132 0.000 0.936 264 K CB -0.041 32.391 32.500 -0.114 0.000 0.747 264 K HN 0.382 nan 8.250 nan 0.000 0.467 265 L N -0.734 120.392 121.223 -0.161 0.000 3.135 265 L HA 0.230 4.570 4.340 0.000 0.000 0.279 265 L C -0.586 176.169 176.870 -0.191 0.000 1.200 265 L CA -0.274 54.453 54.840 -0.188 0.000 1.016 265 L CB 0.145 42.095 42.059 -0.181 0.000 1.391 265 L HN 0.026 nan 8.230 nan 0.000 0.588 266 L N 0.590 121.708 121.223 -0.175 0.000 2.700 266 L HA -0.089 4.251 4.340 0.000 0.000 0.272 266 L C 1.240 177.985 176.870 -0.207 0.000 1.176 266 L CA 1.211 55.976 54.840 -0.124 0.000 0.961 266 L CB 0.219 42.259 42.059 -0.031 0.000 1.249 266 L HN 0.371 nan 8.230 nan 0.000 0.487 267 Q N 3.101 122.836 119.800 -0.109 0.000 2.392 267 Q HA 0.241 4.581 4.340 0.000 0.000 0.219 267 Q C -0.556 175.478 176.000 0.056 0.000 0.895 267 Q CA 0.264 56.013 55.803 -0.090 0.000 0.929 267 Q CB 1.088 29.783 28.738 -0.071 0.000 1.077 267 Q HN 0.525 nan 8.270 nan 0.000 0.532 268 V N 0.376 120.346 119.914 0.092 0.000 2.555 268 V HA 0.396 4.516 4.120 0.000 0.000 0.283 268 V C -1.502 174.660 176.094 0.113 0.000 1.020 268 V CA -0.692 61.684 62.300 0.128 0.000 0.883 268 V CB 1.613 33.457 31.823 0.035 0.000 1.030 268 V HN -0.111 nan 8.190 nan 0.000 0.448 269 V N 8.269 128.293 119.914 0.182 0.000 2.481 269 V HA 0.597 4.717 4.120 0.000 0.000 0.286 269 V C -0.867 175.359 176.094 0.220 0.000 1.042 269 V CA -0.266 62.127 62.300 0.155 0.000 0.928 269 V CB 1.750 33.684 31.823 0.185 0.000 0.986 269 V HN 0.829 nan 8.190 nan 0.000 0.462 270 Y N 6.066 126.368 120.300 0.003 0.000 2.341 270 Y HA 0.479 5.029 4.550 0.000 0.000 0.337 270 Y C 0.642 176.439 175.900 -0.172 0.000 1.014 270 Y CA -0.936 57.118 58.100 -0.077 0.000 1.111 270 Y CB 1.986 40.347 38.460 -0.165 0.000 1.194 270 Y HN 0.476 nan 8.280 nan 0.000 0.462 271 L N 3.522 124.673 121.223 -0.120 0.000 3.386 271 L HA 0.072 4.412 4.340 0.000 0.000 0.307 271 L C 0.446 177.076 176.870 -0.400 0.000 1.235 271 L CA -0.301 54.406 54.840 -0.222 0.000 1.056 271 L CB 0.183 42.194 42.059 -0.079 0.000 1.453 271 L HN 0.693 nan 8.230 nan 0.000 0.615 272 H N -1.290 117.494 119.070 -0.477 0.000 2.822 272 H HA 0.022 4.578 4.556 0.000 0.000 0.373 272 H C 0.357 175.385 175.328 -0.501 0.000 1.223 272 H CA 0.727 56.307 56.048 -0.780 0.000 1.436 272 H CB 0.283 29.068 29.762 -1.628 0.000 1.439 272 H HN 0.019 nan 8.280 nan 0.000 0.618 273 T N 0.312 114.663 114.554 -0.339 0.000 4.386 273 T HA -0.212 4.138 4.350 0.000 0.000 0.320 273 T C 0.733 175.322 174.700 -0.184 0.000 0.916 273 T CA 1.261 63.252 62.100 -0.183 0.000 2.028 273 T CB -1.165 67.641 68.868 -0.104 0.000 1.935 273 T HN 0.694 nan 8.240 nan 0.000 0.894 274 N N 0.810 119.390 118.700 -0.200 0.000 2.379 274 N HA 0.307 5.047 4.740 0.000 0.000 0.284 274 N C 0.927 176.378 175.510 -0.097 0.000 1.330 274 N CA -0.090 52.870 53.050 -0.149 0.000 0.933 274 N CB 0.127 38.526 38.487 -0.148 0.000 1.078 274 N HN 0.359 nan 8.380 nan 0.000 0.490 275 N N -0.403 118.251 118.700 -0.078 0.000 2.475 275 N HA 0.293 5.033 4.740 0.000 0.000 0.272 275 N C -1.280 174.201 175.510 -0.048 0.000 1.482 275 N CA -0.107 52.912 53.050 -0.053 0.000 0.863 275 N CB 0.054 38.515 38.487 -0.044 0.000 1.400 275 N HN 0.333 nan 8.380 nan 0.000 0.489 276 I N 0.597 121.132 120.570 -0.058 0.000 2.517 276 I HA 0.002 4.172 4.170 0.000 0.000 0.285 276 I C 1.470 177.565 176.117 -0.036 0.000 1.106 276 I CA 0.271 61.540 61.300 -0.053 0.000 1.402 276 I CB 1.310 39.272 38.000 -0.063 0.000 1.399 276 I HN 0.239 nan 8.210 nan 0.000 0.535 277 T N 5.373 119.906 114.554 -0.034 0.000 3.045 277 T HA 0.055 4.405 4.350 0.000 0.000 0.239 277 T C 0.704 175.387 174.700 -0.028 0.000 1.008 277 T CA 0.424 62.508 62.100 -0.027 0.000 1.143 277 T CB 0.269 69.123 68.868 -0.024 0.000 0.894 277 T HN 0.543 nan 8.240 nan 0.000 0.451 278 K N 1.284 121.662 120.400 -0.036 0.000 2.270 278 K HA 0.579 4.899 4.320 0.000 0.000 0.255 278 K C -1.737 174.826 176.600 -0.061 0.000 0.936 278 K CA -0.658 55.605 56.287 -0.041 0.000 0.809 278 K CB 2.084 34.559 32.500 -0.042 0.000 1.131 278 K HN 0.069 nan 8.250 nan 0.000 0.427 279 V N 3.673 123.550 119.914 -0.061 0.000 2.266 279 V HA 0.283 4.403 4.120 0.000 0.000 0.271 279 V C 0.620 176.626 176.094 -0.146 0.000 1.032 279 V CA -0.922 61.314 62.300 -0.106 0.000 0.806 279 V CB 0.826 32.620 31.823 -0.048 0.000 1.052 279 V HN 0.960 nan 8.190 nan 0.000 0.449 280 G N 2.656 111.355 108.800 -0.168 0.000 2.474 280 G HA2 0.229 4.189 3.960 0.000 0.000 0.233 280 G HA3 0.229 4.189 3.960 0.000 0.000 0.233 280 G C 1.129 175.920 174.900 -0.183 0.000 1.278 280 G CA -0.072 44.935 45.100 -0.154 0.000 0.861 280 G HN 0.513 nan 8.290 nan 0.000 0.567 281 V N 1.844 121.679 119.914 -0.131 0.000 2.490 281 V HA -0.149 3.971 4.120 0.000 0.000 0.250 281 V C 1.526 177.557 176.094 -0.105 0.000 1.061 281 V CA 1.764 63.992 62.300 -0.120 0.000 1.064 281 V CB -0.417 31.366 31.823 -0.067 0.000 0.670 281 V HN 0.637 nan 8.190 nan 0.000 0.461 282 N N -0.014 118.627 118.700 -0.098 0.000 2.453 282 N HA 0.114 4.854 4.740 0.000 0.000 0.270 282 N C 0.395 175.830 175.510 -0.126 0.000 1.195 282 N CA 0.043 53.054 53.050 -0.064 0.000 0.902 282 N CB 0.449 38.917 38.487 -0.032 0.000 1.186 282 N HN 0.367 nan 8.380 nan 0.000 0.510 283 D N -0.889 119.356 120.400 -0.257 0.000 2.271 283 D HA 0.081 4.721 4.640 0.000 0.000 0.206 283 D C 0.774 176.767 176.300 -0.511 0.000 0.967 283 D CA 0.819 54.541 54.000 -0.463 0.000 0.867 283 D CB 0.231 40.581 40.800 -0.749 0.000 0.960 283 D HN 0.211 nan 8.370 nan 0.000 0.509 284 F N -0.197 119.739 119.950 -0.022 0.000 2.532 284 F HA 0.209 4.736 4.527 0.000 0.000 0.278 284 F C 1.235 177.159 175.800 0.207 0.000 0.975 284 F CA -0.338 57.681 58.000 0.033 0.000 1.292 284 F CB -0.316 38.598 39.000 -0.144 0.000 1.112 284 F HN -0.177 nan 8.300 nan 0.000 0.703 285 c N 1.811 120.603 118.600 0.321 0.000 2.500 285 c HA 0.456 5.026 4.570 0.000 0.000 0.367 285 c C -2.014 172.158 174.090 0.136 0.000 1.283 285 c CA -1.107 55.372 56.329 0.250 0.000 2.456 285 c CB 0.609 43.252 42.510 0.223 0.000 2.457 285 c HN 0.057 nan 8.230 nan 0.000 0.632 286 P HA 0.334 nan 4.420 nan 0.000 0.281 286 P C 0.383 177.733 177.300 0.084 0.000 1.264 286 P CA -0.388 62.742 63.100 0.049 0.000 0.824 286 P CB 0.485 32.185 31.700 0.001 0.000 1.092 287 V N 1.100 121.056 119.914 0.070 0.000 2.221 287 V HA -0.065 4.055 4.120 0.000 0.000 0.240 287 V C 1.776 177.951 176.094 0.135 0.000 1.041 287 V CA 2.263 64.615 62.300 0.087 0.000 0.991 287 V CB -1.644 30.207 31.823 0.047 0.000 0.634 287 V HN 0.797 nan 8.190 nan 0.000 0.450 288 G N -1.054 107.812 108.800 0.110 0.000 3.458 288 G HA2 0.311 4.271 3.960 0.000 0.000 0.256 288 G HA3 0.311 4.271 3.960 0.000 0.000 0.256 288 G C -0.033 174.992 174.900 0.208 0.000 0.938 288 G CA -0.580 44.600 45.100 0.134 0.000 1.890 288 G HN 0.338 nan 8.290 nan 0.000 0.639 289 F N -0.101 119.868 119.950 0.031 0.000 2.012 289 F HA -0.224 4.303 4.527 0.000 0.000 0.144 289 F C 1.621 177.433 175.800 0.020 0.000 0.995 289 F CA 0.102 58.125 58.000 0.039 0.000 0.675 289 F CB 0.059 39.088 39.000 0.048 0.000 0.768 289 F HN 0.493 nan 8.300 nan 0.000 0.761 290 G N 4.430 113.186 108.800 -0.074 0.000 2.202 290 G HA2 0.200 4.160 3.960 0.000 0.000 0.251 290 G HA3 0.200 4.160 3.960 0.000 0.000 0.251 290 G C 0.591 175.450 174.900 -0.069 0.000 1.219 290 G CA -0.400 44.651 45.100 -0.081 0.000 0.943 290 G HN 0.652 nan 8.290 nan 0.000 0.465 291 V N 1.725 121.620 119.914 -0.032 0.000 3.564 291 V HA 0.046 4.166 4.120 0.000 0.000 0.283 291 V C 1.203 177.266 176.094 -0.052 0.000 1.227 291 V CA 1.332 63.619 62.300 -0.021 0.000 1.217 291 V CB -1.179 30.644 31.823 -0.001 0.000 0.994 291 V HN 0.873 nan 8.190 nan 0.000 0.446 292 K N -2.030 118.314 120.400 -0.093 0.000 2.473 292 K HA 0.199 4.519 4.320 0.000 0.000 0.183 292 K C 0.576 177.056 176.600 -0.200 0.000 1.854 292 K CA -0.644 55.570 56.287 -0.122 0.000 1.084 292 K CB 0.122 32.560 32.500 -0.104 0.000 1.684 292 K HN -0.015 nan 8.250 nan 0.000 0.565 293 R N 2.734 123.098 120.500 -0.227 0.000 3.752 293 R HA -0.095 4.245 4.340 0.000 0.000 0.227 293 R C -0.395 175.623 176.300 -0.471 0.000 0.592 293 R CA 0.761 56.675 56.100 -0.310 0.000 0.981 293 R CB -0.943 29.170 30.300 -0.311 0.000 0.973 293 R HN 0.364 nan 8.270 nan 0.000 0.330 294 A N 6.170 128.744 122.820 -0.409 0.000 2.445 294 A HA 0.185 4.505 4.320 0.000 0.000 0.242 294 A C -0.402 176.914 177.584 -0.445 0.000 1.075 294 A CA -0.063 51.706 52.037 -0.446 0.000 0.777 294 A CB 0.231 19.030 19.000 -0.335 0.000 1.013 294 A HN 0.656 nan 8.150 nan 0.000 0.493 295 Y N 0.265 120.465 120.300 -0.167 0.000 2.299 295 Y HA 0.311 4.861 4.550 0.000 0.000 0.326 295 Y C -0.143 175.671 175.900 -0.144 0.000 1.164 295 Y CA -0.229 57.802 58.100 -0.115 0.000 1.234 295 Y CB 0.727 39.172 38.460 -0.025 0.000 1.219 295 Y HN 0.611 nan 8.280 nan 0.000 0.497 296 Y N 1.409 121.799 120.300 0.150 0.000 2.511 296 Y HA -0.082 4.468 4.550 0.000 0.000 0.332 296 Y C 1.217 177.145 175.900 0.047 0.000 1.177 296 Y CA 0.456 58.590 58.100 0.058 0.000 1.422 296 Y CB 0.290 38.754 38.460 0.007 0.000 1.271 296 Y HN 0.667 nan 8.280 nan 0.000 0.550 297 N N 0.837 119.645 118.700 0.180 0.000 2.205 297 N HA 0.243 4.983 4.740 0.000 0.000 0.201 297 N C -0.330 175.239 175.510 0.097 0.000 1.128 297 N CA 0.139 53.255 53.050 0.111 0.000 0.867 297 N CB 0.399 38.930 38.487 0.073 0.000 0.996 297 N HN 0.863 nan 8.380 nan 0.000 0.503 298 G N 0.955 109.825 108.800 0.116 0.000 2.433 298 G HA2 0.358 4.319 3.960 0.000 0.000 0.306 298 G HA3 0.358 4.319 3.960 0.000 0.000 0.306 298 G C -1.819 173.105 174.900 0.040 0.000 1.627 298 G CA -0.620 44.526 45.100 0.076 0.000 0.893 298 G HN 0.056 nan 8.290 nan 0.000 0.648 299 I N 1.715 122.223 120.570 -0.103 0.000 2.534 299 I HA 0.457 4.627 4.170 0.000 0.000 0.288 299 I C 0.249 176.252 176.117 -0.190 0.000 1.077 299 I CA -0.879 60.285 61.300 -0.227 0.000 1.051 299 I CB 2.523 40.148 38.000 -0.626 0.000 1.234 299 I HN 0.639 nan 8.210 nan 0.000 0.425 300 S N 5.873 121.504 115.700 -0.115 0.000 2.525 300 S HA 0.680 5.150 4.470 0.000 0.000 0.290 300 S C -0.245 174.206 174.600 -0.248 0.000 1.152 300 S CA -0.470 57.651 58.200 -0.132 0.000 1.072 300 S CB 2.578 65.682 63.200 -0.161 0.000 1.027 300 S HN 0.611 nan 8.310 nan 0.000 0.500 301 L N 1.196 122.246 121.223 -0.289 0.000 3.617 301 L HA 0.397 4.737 4.340 0.000 0.000 0.336 301 L C -0.032 176.690 176.870 -0.247 0.000 1.141 301 L CA -0.173 54.422 54.840 -0.407 0.000 1.225 301 L CB -0.339 41.211 42.059 -0.848 0.000 1.725 301 L HN 0.820 nan 8.230 nan 0.000 0.621 302 F N -0.055 119.934 119.950 0.064 0.000 2.640 302 F HA 0.147 4.674 4.527 0.000 0.000 0.329 302 F C 1.221 177.069 175.800 0.081 0.000 1.224 302 F CA -0.021 58.060 58.000 0.136 0.000 1.373 302 F CB -0.427 38.594 39.000 0.035 0.000 1.129 302 F HN 0.131 nan 8.300 nan 0.000 0.610 303 N N 1.157 120.003 118.700 0.244 0.000 2.725 303 N HA -0.267 4.473 4.740 0.000 0.000 0.251 303 N C -1.470 174.033 175.510 -0.012 0.000 1.031 303 N CA 0.915 54.030 53.050 0.108 0.000 0.720 303 N CB -1.318 37.254 38.487 0.142 0.000 0.930 303 N HN 0.767 nan 8.380 nan 0.000 0.543 304 N N -0.347 118.365 118.700 0.018 0.000 2.277 304 N HA 0.397 5.137 4.740 0.000 0.000 0.286 304 N C -2.685 172.837 175.510 0.020 0.000 1.140 304 N CA -1.136 51.908 53.050 -0.009 0.000 0.799 304 N CB 1.802 40.266 38.487 -0.038 0.000 1.596 304 N HN -0.114 nan 8.380 nan 0.000 0.473 305 P HA 0.172 nan 4.420 nan 0.000 0.268 305 P C -1.207 176.082 177.300 -0.018 0.000 1.485 305 P CA 0.049 63.144 63.100 -0.008 0.000 1.102 305 P CB 0.286 31.981 31.700 -0.009 0.000 1.501 306 V N 5.381 125.273 119.914 -0.036 0.000 2.925 306 V HA 0.186 4.306 4.120 0.000 0.000 0.244 306 V C -2.955 173.072 176.094 -0.111 0.000 1.801 306 V CA -1.149 61.114 62.300 -0.062 0.000 0.828 306 V CB 1.948 33.788 31.823 0.028 0.000 1.220 306 V HN 0.267 nan 8.190 nan 0.000 0.506 307 P HA 0.235 nan 4.420 nan 0.000 0.278 307 P C 0.366 177.303 177.300 -0.606 0.000 1.238 307 P CA -0.096 62.486 63.100 -0.863 0.000 0.794 307 P CB 0.839 31.117 31.700 -2.371 0.000 0.955 308 Y N 2.563 122.447 120.300 -0.694 0.000 2.283 308 Y HA -0.187 4.363 4.550 0.000 0.000 0.285 308 Y C 1.782 177.587 175.900 -0.159 0.000 1.176 308 Y CA 1.491 59.225 58.100 -0.609 0.000 1.229 308 Y CB -0.712 37.342 38.460 -0.677 0.000 0.975 308 Y HN 0.525 nan 8.280 nan 0.000 0.537 309 W N -0.050 121.167 121.300 -0.138 0.000 3.077 309 W HA 0.152 4.812 4.660 0.000 0.000 0.245 309 W C 1.359 177.828 176.519 -0.084 0.000 1.316 309 W CA 0.670 57.922 57.345 -0.155 0.000 1.537 309 W CB -0.606 28.802 29.460 -0.086 0.000 1.131 309 W HN 0.088 nan 8.180 nan 0.000 0.695 310 E N 0.679 120.744 120.200 -0.224 0.000 2.452 310 E HA 0.050 4.400 4.350 0.000 0.000 0.197 310 E C 0.010 176.591 176.600 -0.031 0.000 1.022 310 E CA 0.089 56.434 56.400 -0.091 0.000 0.890 310 E CB 0.433 30.016 29.700 -0.195 0.000 0.918 310 E HN 0.032 nan 8.360 nan 0.000 0.496 311 V N 1.813 121.714 119.914 -0.022 0.000 2.350 311 V HA 0.288 4.408 4.120 0.000 0.000 0.285 311 V C -0.666 175.399 176.094 -0.048 0.000 1.014 311 V CA -0.733 61.571 62.300 0.007 0.000 0.831 311 V CB 1.196 33.115 31.823 0.160 0.000 1.000 311 V HN 0.194 nan 8.190 nan 0.000 0.433 312 Q N 7.671 127.431 119.800 -0.067 0.000 2.333 312 Q HA 0.122 4.462 4.340 0.000 0.000 0.299 312 Q C -1.668 174.297 176.000 -0.059 0.000 1.067 312 Q CA -0.352 55.415 55.803 -0.060 0.000 0.943 312 Q CB 1.422 30.128 28.738 -0.052 0.000 1.233 312 Q HN 0.600 nan 8.270 nan 0.000 0.401 313 P HA -0.184 nan 4.420 nan 0.000 0.215 313 P C 0.564 177.907 177.300 0.072 0.000 1.153 313 P CA 1.838 64.979 63.100 0.068 0.000 0.853 313 P CB -0.075 31.664 31.700 0.066 0.000 0.788 314 A N -0.819 122.022 122.820 0.036 0.000 2.104 314 A HA -0.286 4.034 4.320 0.000 0.000 0.223 314 A C 2.186 179.779 177.584 0.015 0.000 1.164 314 A CA 2.461 54.523 52.037 0.041 0.000 0.659 314 A CB -2.063 16.949 19.000 0.020 0.000 0.808 314 A HN 0.202 nan 8.150 nan 0.000 0.465 315 T N -1.044 113.449 114.554 -0.102 0.000 2.759 315 T HA -0.093 4.257 4.350 0.000 0.000 0.269 315 T C 0.407 174.957 174.700 -0.250 0.000 1.042 315 T CA 1.373 63.306 62.100 -0.279 0.000 1.140 315 T CB -0.339 68.195 68.868 -0.558 0.000 0.864 315 T HN 0.460 nan 8.240 nan 0.000 0.455 316 F N 1.535 121.592 119.950 0.178 0.000 2.923 316 F HA 0.362 4.889 4.527 0.000 0.000 0.314 316 F C 1.565 177.452 175.800 0.145 0.000 1.196 316 F CA -1.298 56.794 58.000 0.153 0.000 1.320 316 F CB -0.294 38.783 39.000 0.128 0.000 0.953 316 F HN 0.056 nan 8.300 nan 0.000 0.505 317 R N -0.290 120.379 120.500 0.281 0.000 2.091 317 R HA -0.180 4.161 4.340 0.000 0.000 0.238 317 R C 1.778 178.223 176.300 0.241 0.000 1.136 317 R CA 2.001 58.250 56.100 0.250 0.000 0.959 317 R CB -1.519 28.938 30.300 0.261 0.000 0.856 317 R HN 0.509 nan 8.270 nan 0.000 0.437 318 c N -0.055 118.708 118.600 0.272 0.000 2.697 318 c HA 0.424 4.994 4.570 0.000 0.000 0.267 318 c C 1.416 175.641 174.090 0.224 0.000 1.278 318 c CA -1.158 55.315 56.329 0.240 0.000 1.708 318 c CB -0.804 41.871 42.510 0.275 0.000 1.860 318 c HN 0.305 nan 8.230 nan 0.000 0.589 319 V N 3.088 123.147 119.914 0.241 0.000 3.237 319 V HA 0.343 4.463 4.120 0.000 0.000 0.305 319 V C 1.585 177.691 176.094 0.020 0.000 1.096 319 V CA 1.450 63.855 62.300 0.176 0.000 1.130 319 V CB 1.356 33.241 31.823 0.103 0.000 1.048 319 V HN 0.736 nan 8.190 nan 0.000 0.484 320 T N 1.726 116.281 114.554 0.001 0.000 3.139 320 T HA 0.108 4.458 4.350 0.000 0.000 0.226 320 T C 0.881 175.561 174.700 -0.033 0.000 1.010 320 T CA 0.621 62.680 62.100 -0.068 0.000 1.487 320 T CB -0.485 68.358 68.868 -0.041 0.000 1.204 320 T HN 0.721 nan 8.240 nan 0.000 0.437 321 D N 0.046 120.435 120.400 -0.019 0.000 2.314 321 D HA 0.192 4.832 4.640 0.000 0.000 0.252 321 D C 1.353 177.639 176.300 -0.023 0.000 1.295 321 D CA -0.461 53.529 54.000 -0.017 0.000 0.995 321 D CB 0.570 41.360 40.800 -0.016 0.000 1.125 321 D HN 0.149 nan 8.370 nan 0.000 0.537 322 R N 0.037 120.522 120.500 -0.025 0.000 2.146 322 R HA 0.046 4.386 4.340 0.000 0.000 0.206 322 R C 1.683 177.934 176.300 -0.081 0.000 1.049 322 R CA 0.165 56.240 56.100 -0.041 0.000 1.029 322 R CB -0.509 29.784 30.300 -0.013 0.000 0.949 322 R HN 0.340 nan 8.270 nan 0.000 0.471 323 L N 1.182 122.369 121.223 -0.061 0.000 2.633 323 L HA 0.032 4.372 4.340 0.000 0.000 0.235 323 L C 1.794 178.621 176.870 -0.070 0.000 1.163 323 L CA 1.133 55.932 54.840 -0.068 0.000 0.859 323 L CB -1.494 40.538 42.059 -0.047 0.000 0.973 323 L HN 0.084 nan 8.230 nan 0.000 0.451 324 A N -0.813 121.962 122.820 -0.074 0.000 2.278 324 A HA 0.213 4.533 4.320 0.000 0.000 0.212 324 A C 1.115 178.614 177.584 -0.141 0.000 1.213 324 A CA 0.051 52.047 52.037 -0.067 0.000 0.840 324 A CB -0.239 18.743 19.000 -0.031 0.000 0.866 324 A HN 0.283 nan 8.150 nan 0.000 0.489 325 I N 0.964 121.418 120.570 -0.193 0.000 2.621 325 I HA 0.118 4.288 4.170 0.000 0.000 0.276 325 I C -0.464 175.549 176.117 -0.174 0.000 1.118 325 I CA -0.544 60.578 61.300 -0.296 0.000 1.159 325 I CB 0.999 38.688 38.000 -0.519 0.000 1.357 325 I HN 0.071 nan 8.210 nan 0.000 0.513 326 Q N 5.629 125.366 119.800 -0.104 0.000 2.283 326 Q HA 0.290 4.630 4.340 0.000 0.000 0.269 326 Q C -0.961 175.132 176.000 0.154 0.000 1.187 326 Q CA 1.021 56.817 55.803 -0.012 0.000 0.922 326 Q CB 0.644 29.391 28.738 0.015 0.000 1.323 326 Q HN 0.589 nan 8.270 nan 0.000 0.432 327 F N 0.000 119.872 119.950 -0.129 0.000 2.286 327 F HA 0.000 4.527 4.527 0.000 0.000 0.279 327 F CA 0.000 57.931 58.000 -0.116 0.000 1.383 327 F CB 0.000 38.874 39.000 -0.209 0.000 1.145 327 F HN 0.000 nan 8.300 nan 0.000 0.574