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 1ieg_1_A DATA FIRST_RESID 9 DATA SEQUENCE QAVAPVYVGG FLARYDQSPD EAELLLPRDV VEHWLXXXXX XXXXXXXALP DATA SEQUENCE LNINHDDTAV VGHVAAMQSV RDGLFCLGCV TSPRFLEIVR RASEKSELVS DATA SEQUENCE RGPVSPLQPD KVVEFLSGSY AGLSLAXXXX XXXXXXXXXX XXXXXPFKAV DATA SEQUENCE ALCSVGRRRG TLAVYGRDPE WVTQRFPDLT AADRDGLRAQ WQXXXXXXXX DATA SEQUENCE XXGDPFRSDS YGLLGNSVDA LYIRERLPKL RYDKQLVGVT ERESYVKA 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.964 176.000 -0.060 0.000 1.003 9 Q CA 0.000 55.777 55.803 -0.044 0.000 1.022 9 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 10 A N 2.597 125.373 122.820 -0.074 0.000 1.898 10 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 10 A C 1.228 178.749 177.584 -0.104 0.000 1.181 10 A CA 1.811 53.789 52.037 -0.098 0.000 0.620 10 A CB -0.477 18.456 19.000 -0.112 0.000 0.819 10 A HN 1.228 nan 8.150 nan 0.000 0.442 11 V N -2.863 116.995 119.914 -0.094 0.000 3.563 11 V HA 0.589 4.709 4.120 -0.000 0.000 0.299 11 V C 0.874 176.930 176.094 -0.063 0.000 1.290 11 V CA -0.357 61.887 62.300 -0.093 0.000 1.201 11 V CB -1.821 29.949 31.823 -0.090 0.000 1.045 11 V HN 0.554 nan 8.190 nan 0.000 0.425 12 A N 1.158 123.946 122.820 -0.053 0.000 2.327 12 A HA 0.665 4.985 4.320 -0.000 0.000 0.255 12 A C -2.040 175.524 177.584 -0.035 0.000 1.099 12 A CA -1.244 50.775 52.037 -0.030 0.000 0.801 12 A CB -0.436 18.554 19.000 -0.017 0.000 1.062 12 A HN 0.463 nan 8.150 nan 0.000 0.496 13 P HA 0.300 nan 4.420 nan 0.000 0.269 13 P C -1.034 176.222 177.300 -0.074 0.000 1.215 13 P CA 0.005 63.059 63.100 -0.077 0.000 0.780 13 P CB 0.563 32.196 31.700 -0.111 0.000 0.898 14 V N 3.008 122.853 119.914 -0.116 0.000 2.531 14 V HA 0.311 4.431 4.120 -0.000 0.000 0.301 14 V C -0.643 175.398 176.094 -0.087 0.000 1.034 14 V CA -0.506 61.785 62.300 -0.014 0.000 0.865 14 V CB 1.037 32.894 31.823 0.056 0.000 0.995 14 V HN 0.400 nan 8.190 nan 0.000 0.424 15 Y N 2.884 123.218 120.300 0.056 0.000 2.376 15 Y HA 0.687 5.237 4.550 -0.000 0.000 0.325 15 Y C 0.198 176.122 175.900 0.040 0.000 1.199 15 Y CA -0.357 57.743 58.100 -0.001 0.000 1.206 15 Y CB 1.960 40.374 38.460 -0.077 0.000 1.229 15 Y HN 0.419 nan 8.280 nan 0.000 0.480 16 V N 2.165 122.113 119.914 0.057 0.000 2.686 16 V HA 0.912 5.032 4.120 -0.000 0.000 0.306 16 V C -0.631 175.354 176.094 -0.181 0.000 1.065 16 V CA -0.204 61.978 62.300 -0.196 0.000 0.894 16 V CB 1.595 33.146 31.823 -0.454 0.000 1.004 16 V HN 0.856 nan 8.190 nan 0.000 0.424 17 G N 3.063 111.765 108.800 -0.164 0.000 2.574 17 G HA2 0.929 4.888 3.960 -0.000 0.000 0.299 17 G HA3 0.929 4.888 3.960 -0.000 0.000 0.299 17 G C -0.321 174.328 174.900 -0.417 0.000 1.298 17 G CA -0.324 44.602 45.100 -0.290 0.000 0.952 17 G HN 1.691 nan 8.290 nan 0.000 0.477 18 G N -1.214 106.836 108.800 -1.250 0.000 2.321 18 G HA2 0.444 4.404 3.960 -0.000 0.000 0.298 18 G HA3 0.444 4.404 3.960 -0.000 0.000 0.298 18 G C -1.547 172.661 174.900 -1.152 0.000 1.385 18 G CA -0.998 43.547 45.100 -0.924 0.000 0.856 18 G HN 0.526 nan 8.290 nan 0.000 0.584 19 F N 0.348 120.018 119.950 -0.466 0.000 2.396 19 F HA 0.483 5.010 4.527 -0.000 0.000 0.343 19 F C 1.707 177.373 175.800 -0.223 0.000 1.104 19 F CA -0.536 57.286 58.000 -0.297 0.000 1.161 19 F CB 1.518 40.448 39.000 -0.117 0.000 1.146 19 F HN 0.243 nan 8.300 nan 0.000 0.522 20 L N 2.403 123.593 121.223 -0.056 0.000 2.477 20 L HA 0.381 4.721 4.340 -0.000 0.000 0.220 20 L C 0.516 177.406 176.870 0.033 0.000 1.106 20 L CA 0.166 54.983 54.840 -0.039 0.000 0.851 20 L CB -0.155 41.854 42.059 -0.084 0.000 0.994 20 L HN 0.694 nan 8.230 nan 0.000 0.462 21 A N -0.211 122.638 122.820 0.048 0.000 2.594 21 A HA 0.614 4.934 4.320 -0.000 0.000 0.296 21 A C -1.100 176.425 177.584 -0.097 0.000 1.056 21 A CA -0.660 51.388 52.037 0.017 0.000 0.693 21 A CB 1.355 20.389 19.000 0.057 0.000 1.278 21 A HN -0.049 nan 8.150 nan 0.000 0.408 22 R N 2.031 122.474 120.500 -0.094 0.000 2.337 22 R HA 0.310 4.650 4.340 -0.000 0.000 0.319 22 R C -0.234 176.044 176.300 -0.037 0.000 0.954 22 R CA -0.436 55.554 56.100 -0.183 0.000 0.840 22 R CB 0.588 30.801 30.300 -0.145 0.000 1.164 22 R HN 0.829 nan 8.270 nan 0.000 0.472 23 Y N 1.025 121.344 120.300 0.033 0.000 2.241 23 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 23 Y C 2.001 177.916 175.900 0.024 0.000 1.166 23 Y CA 1.523 59.646 58.100 0.038 0.000 1.203 23 Y CB -0.163 38.323 38.460 0.043 0.000 0.977 23 Y HN 0.553 nan 8.280 nan 0.000 0.529 24 D N -0.432 120.059 120.400 0.151 0.000 2.349 24 D HA -0.070 4.570 4.640 -0.000 0.000 0.224 24 D C 0.190 176.535 176.300 0.076 0.000 1.029 24 D CA 0.174 54.230 54.000 0.093 0.000 0.879 24 D CB -0.214 40.618 40.800 0.055 0.000 0.906 24 D HN 0.211 nan 8.370 nan 0.000 0.528 25 Q N 0.510 120.358 119.800 0.080 0.000 2.296 25 Q HA 0.298 4.638 4.340 -0.000 0.000 0.257 25 Q C -0.988 175.060 176.000 0.080 0.000 0.942 25 Q CA -0.339 55.514 55.803 0.083 0.000 0.939 25 Q CB 1.461 30.252 28.738 0.088 0.000 1.198 25 Q HN -0.012 nan 8.270 nan 0.000 0.429 26 S N 5.778 121.518 115.700 0.065 0.000 2.430 26 S HA 0.501 4.971 4.470 -0.000 0.000 0.289 26 S C -2.209 172.417 174.600 0.042 0.000 1.143 26 S CA -1.344 56.888 58.200 0.053 0.000 1.067 26 S CB 0.341 63.566 63.200 0.041 0.000 0.964 26 S HN 0.514 nan 8.310 nan 0.000 0.485 27 P HA 0.288 nan 4.420 nan 0.000 0.276 27 P C -0.087 177.227 177.300 0.024 0.000 1.244 27 P CA -0.444 62.677 63.100 0.036 0.000 0.801 27 P CB 0.783 32.513 31.700 0.049 0.000 1.006 28 D N 0.501 120.910 120.400 0.014 0.000 2.123 28 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 28 D C -0.078 176.231 176.300 0.016 0.000 0.976 28 D CA 1.356 55.361 54.000 0.009 0.000 0.831 28 D CB -0.682 40.118 40.800 -0.000 0.000 0.974 28 D HN 0.360 nan 8.370 nan 0.000 0.469 29 E N -0.235 119.978 120.200 0.021 0.000 2.200 29 E HA 0.542 4.892 4.350 -0.000 0.000 0.283 29 E C 0.686 177.305 176.600 0.031 0.000 1.015 29 E CA -0.061 56.353 56.400 0.024 0.000 0.819 29 E CB 1.631 31.345 29.700 0.024 0.000 1.081 29 E HN 0.177 nan 8.360 nan 0.000 0.397 30 A N 3.604 126.442 122.820 0.029 0.000 2.076 30 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 30 A C 1.883 179.492 177.584 0.043 0.000 1.160 30 A CA 1.695 53.752 52.037 0.035 0.000 0.653 30 A CB -0.386 18.632 19.000 0.029 0.000 0.801 30 A HN 0.779 nan 8.150 nan 0.000 0.455 31 E N -0.158 120.065 120.200 0.039 0.000 2.333 31 E HA -0.100 4.250 4.350 -0.000 0.000 0.198 31 E C 1.237 177.870 176.600 0.055 0.000 1.007 31 E CA 0.684 57.109 56.400 0.043 0.000 0.845 31 E CB -0.156 29.562 29.700 0.030 0.000 0.766 31 E HN 0.670 nan 8.360 nan 0.000 0.507 32 L N 1.175 122.432 121.223 0.057 0.000 2.607 32 L HA 0.137 4.477 4.340 -0.000 0.000 0.228 32 L C 0.304 177.227 176.870 0.089 0.000 1.123 32 L CA -0.502 54.380 54.840 0.071 0.000 0.890 32 L CB 0.183 42.279 42.059 0.062 0.000 1.103 32 L HN 0.134 nan 8.230 nan 0.000 0.468 33 L N 1.704 122.978 121.223 0.085 0.000 2.455 33 L HA 0.040 4.380 4.340 -0.000 0.000 0.272 33 L C -0.156 176.790 176.870 0.126 0.000 1.174 33 L CA 0.576 55.473 54.840 0.096 0.000 0.869 33 L CB 0.969 43.073 42.059 0.075 0.000 1.130 33 L HN 0.052 nan 8.230 nan 0.000 0.474 34 L N 6.905 128.219 121.223 0.153 0.000 2.470 34 L HA 0.486 4.826 4.340 -0.000 0.000 0.256 34 L C -2.333 174.662 176.870 0.209 0.000 1.357 34 L CA -1.204 53.755 54.840 0.199 0.000 0.902 34 L CB 1.120 43.320 42.059 0.236 0.000 1.121 34 L HN 0.345 nan 8.230 nan 0.000 0.507 35 P HA 0.175 nan 4.420 nan 0.000 0.269 35 P C 0.591 177.798 177.300 -0.156 0.000 1.217 35 P CA -0.133 62.951 63.100 -0.027 0.000 0.783 35 P CB 0.707 32.374 31.700 -0.055 0.000 0.898 36 R N 2.429 122.615 120.500 -0.522 0.000 2.083 36 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 36 R C 1.625 177.757 176.300 -0.279 0.000 1.137 36 R CA 2.272 57.906 56.100 -0.778 0.000 0.951 36 R CB -0.671 29.064 30.300 -0.941 0.000 0.851 36 R HN 0.650 nan 8.270 nan 0.000 0.434 37 D N -0.105 120.164 120.400 -0.218 0.000 2.149 37 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 37 D C 1.867 178.073 176.300 -0.157 0.000 0.990 37 D CA 1.312 55.219 54.000 -0.156 0.000 0.839 37 D CB -0.404 40.298 40.800 -0.163 0.000 0.948 37 D HN 0.214 nan 8.370 nan 0.000 0.460 38 V N 1.037 120.844 119.914 -0.178 0.000 2.287 38 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 38 V C 2.994 179.016 176.094 -0.119 0.000 1.053 38 V CA 1.453 63.587 62.300 -0.277 0.000 1.027 38 V CB -0.448 31.278 31.823 -0.161 0.000 0.646 38 V HN 0.129 nan 8.190 nan 0.000 0.447 39 V N -0.058 119.907 119.914 0.085 0.000 2.307 39 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 39 V C 2.402 178.629 176.094 0.222 0.000 1.045 39 V CA 2.087 64.547 62.300 0.268 0.000 1.024 39 V CB -0.710 31.326 31.823 0.356 0.000 0.651 39 V HN 0.615 nan 8.190 nan 0.000 0.449 40 E N -0.625 119.648 120.200 0.121 0.000 2.153 40 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 40 E C 2.121 178.779 176.600 0.097 0.000 0.988 40 E CA 1.423 57.888 56.400 0.108 0.000 0.811 40 E CB -0.246 29.486 29.700 0.053 0.000 0.746 40 E HN 0.750 nan 8.360 nan 0.000 0.466 41 H N 0.363 119.373 119.070 -0.100 0.000 2.256 41 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 41 H C 0.893 176.189 175.328 -0.055 0.000 1.071 41 H CA 1.424 57.361 56.048 -0.184 0.000 1.280 41 H CB -0.191 29.288 29.762 -0.472 0.000 1.370 41 H HN 0.168 nan 8.280 nan 0.000 0.490 42 W N 0.794 121.949 121.300 -0.242 0.000 3.468 42 W HA 0.257 4.917 4.660 -0.000 0.000 0.327 42 W C -0.269 176.157 176.519 -0.155 0.000 1.259 42 W CA -0.173 56.934 57.345 -0.398 0.000 1.706 42 W CB -1.361 27.795 29.460 -0.507 0.000 1.007 42 W HN 0.116 nan 8.180 nan 0.000 0.764 57 L N 3.441 124.711 121.223 0.078 0.000 2.490 57 L HA 0.269 4.609 4.340 -0.000 0.000 0.274 57 L C -1.605 175.298 176.870 0.054 0.000 1.201 57 L CA -1.051 53.823 54.840 0.057 0.000 0.869 57 L CB 0.346 42.415 42.059 0.016 0.000 1.123 57 L HN 0.539 nan 8.230 nan 0.000 0.484 58 P HA 0.123 nan 4.420 nan 0.000 0.274 58 P C -1.054 176.236 177.300 -0.016 0.000 1.237 58 P CA -0.534 62.582 63.100 0.027 0.000 0.793 58 P CB 1.522 33.232 31.700 0.016 0.000 0.977 59 L N 3.027 124.223 121.223 -0.044 0.000 2.319 59 L HA 0.445 4.784 4.340 -0.000 0.000 0.281 59 L C -0.394 176.395 176.870 -0.135 0.000 1.005 59 L CA -0.326 54.450 54.840 -0.106 0.000 0.828 59 L CB 0.398 42.375 42.059 -0.137 0.000 1.227 59 L HN 0.445 nan 8.230 nan 0.000 0.415 60 N N 4.660 123.265 118.700 -0.158 0.000 2.653 60 N HA 0.569 5.309 4.740 -0.000 0.000 0.294 60 N C -1.247 174.106 175.510 -0.262 0.000 1.305 60 N CA -0.816 52.127 53.050 -0.178 0.000 0.827 60 N CB 1.032 39.455 38.487 -0.107 0.000 1.415 60 N HN 0.277 nan 8.380 nan 0.000 0.546 61 I N 0.939 121.360 120.570 -0.249 0.000 2.315 61 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 61 I C 0.699 176.716 176.117 -0.167 0.000 1.006 61 I CA -0.058 61.062 61.300 -0.299 0.000 1.265 61 I CB -0.277 37.557 38.000 -0.276 0.000 1.387 61 I HN 0.901 nan 8.210 nan 0.000 0.475 62 N N 6.216 124.808 118.700 -0.179 0.000 2.708 62 N HA -0.246 4.494 4.740 -0.000 0.000 0.251 62 N C 0.015 175.507 175.510 -0.031 0.000 1.017 62 N CA 0.554 53.546 53.050 -0.096 0.000 0.742 62 N CB -0.609 37.913 38.487 0.058 0.000 0.943 62 N HN 0.743 nan 8.380 nan 0.000 0.539 63 H N -2.679 116.383 119.070 -0.013 0.000 2.992 63 H HA -0.186 4.370 4.556 -0.000 0.000 0.266 63 H C -0.335 174.985 175.328 -0.014 0.000 1.200 63 H CA 1.434 57.476 56.048 -0.010 0.000 1.135 63 H CB -1.484 28.280 29.762 0.005 0.000 1.282 63 H HN 0.524 nan 8.280 nan 0.000 0.351 64 D N 1.764 122.189 120.400 0.041 0.000 2.359 64 D HA 0.128 4.768 4.640 -0.000 0.000 0.230 64 D C 0.844 177.133 176.300 -0.019 0.000 1.118 64 D CA -0.281 53.728 54.000 0.015 0.000 0.844 64 D CB 0.610 41.410 40.800 -0.002 0.000 1.059 64 D HN 0.279 nan 8.370 nan 0.000 0.493 65 D N 1.126 121.520 120.400 -0.009 0.000 2.378 65 D HA -0.130 4.510 4.640 -0.000 0.000 0.227 65 D C 1.190 177.457 176.300 -0.055 0.000 1.012 65 D CA 0.484 54.471 54.000 -0.023 0.000 0.905 65 D CB -0.402 40.394 40.800 -0.006 0.000 0.895 65 D HN 0.327 nan 8.370 nan 0.000 0.532 66 T N -3.934 110.570 114.554 -0.084 0.000 3.186 66 T HA 0.551 4.901 4.350 -0.000 0.000 0.257 66 T C 0.827 175.367 174.700 -0.266 0.000 1.029 66 T CA -0.197 61.818 62.100 -0.142 0.000 0.916 66 T CB 0.119 68.910 68.868 -0.128 0.000 1.041 66 T HN 0.172 nan 8.240 nan 0.000 0.562 67 A N 0.858 123.563 122.820 -0.191 0.000 2.992 67 A HA 0.640 4.960 4.320 -0.000 0.000 0.263 67 A C -0.033 177.563 177.584 0.019 0.000 0.928 67 A CA -0.448 51.476 52.037 -0.189 0.000 1.061 67 A CB 0.266 19.221 19.000 -0.074 0.000 1.173 67 A HN 0.357 nan 8.150 nan 0.000 0.482 68 V N 1.364 121.290 119.914 0.020 0.000 2.508 68 V HA 0.152 4.272 4.120 -0.000 0.000 0.281 68 V C 1.442 177.574 176.094 0.064 0.000 1.041 68 V CA 0.773 63.080 62.300 0.012 0.000 1.016 68 V CB 1.276 33.105 31.823 0.010 0.000 0.984 68 V HN 0.760 nan 8.190 nan 0.000 0.478 69 V N 1.887 121.728 119.914 -0.121 0.000 3.477 69 V HA 0.814 4.934 4.120 -0.000 0.000 0.297 69 V C 0.616 176.639 176.094 -0.117 0.000 1.433 69 V CA 0.938 63.095 62.300 -0.239 0.000 1.052 69 V CB -0.027 31.322 31.823 -0.790 0.000 0.895 69 V HN 1.042 nan 8.190 nan 0.000 0.438 70 G N 0.280 109.041 108.800 -0.066 0.000 2.441 70 G HA2 0.439 4.399 3.960 -0.000 0.000 0.225 70 G HA3 0.439 4.399 3.960 -0.000 0.000 0.225 70 G C -1.216 173.710 174.900 0.043 0.000 1.200 70 G CA -0.043 45.049 45.100 -0.013 0.000 0.947 70 G HN 1.033 nan 8.290 nan 0.000 0.484 71 H N -1.577 117.458 119.070 -0.060 0.000 2.990 71 H HA 0.694 5.250 4.556 -0.000 0.000 0.343 71 H C -1.336 173.968 175.328 -0.041 0.000 1.270 71 H CA -0.799 55.225 56.048 -0.041 0.000 1.118 71 H CB 1.223 30.977 29.762 -0.014 0.000 1.861 71 H HN 0.535 nan 8.280 nan 0.000 0.544 72 V N 1.473 121.388 119.914 0.002 0.000 2.455 72 V HA 0.274 4.394 4.120 -0.000 0.000 0.273 72 V C 1.285 177.433 176.094 0.091 0.000 1.045 72 V CA 0.477 62.751 62.300 -0.043 0.000 0.976 72 V CB 0.451 32.248 31.823 -0.044 0.000 0.993 72 V HN 0.983 nan 8.190 nan 0.000 0.475 73 A N 4.183 127.035 122.820 0.054 0.000 2.147 73 A HA 0.748 5.068 4.320 -0.000 0.000 0.211 73 A C 0.935 178.666 177.584 0.245 0.000 1.160 73 A CA 0.809 52.985 52.037 0.233 0.000 0.781 73 A CB 0.194 19.363 19.000 0.281 0.000 0.842 73 A HN 1.233 nan 8.150 nan 0.000 0.475 74 A N -1.152 121.768 122.820 0.168 0.000 2.594 74 A HA 0.729 5.049 4.320 -0.000 0.000 0.296 74 A C -1.083 176.544 177.584 0.071 0.000 1.061 74 A CA -0.283 51.853 52.037 0.165 0.000 0.689 74 A CB 0.804 19.987 19.000 0.305 0.000 1.280 74 A HN 0.176 nan 8.150 nan 0.000 0.406 75 M N 1.195 120.829 119.600 0.057 0.000 2.277 75 M HA 0.458 4.938 4.480 -0.000 0.000 0.282 75 M C -1.219 175.114 176.300 0.054 0.000 1.074 75 M CA -0.277 55.026 55.300 0.006 0.000 0.954 75 M CB 2.574 35.130 32.600 -0.073 0.000 1.672 75 M HN 0.830 nan 8.290 nan 0.000 0.471 76 Q N 1.269 121.109 119.800 0.066 0.000 2.305 76 Q HA 0.489 4.829 4.340 -0.000 0.000 0.271 76 Q C -1.302 174.756 176.000 0.098 0.000 1.046 76 Q CA -0.259 55.592 55.803 0.079 0.000 0.798 76 Q CB 2.576 31.350 28.738 0.060 0.000 1.286 76 Q HN 0.608 nan 8.270 nan 0.000 0.435 77 S N 3.209 118.988 115.700 0.132 0.000 2.430 77 S HA 0.626 5.096 4.470 -0.000 0.000 0.289 77 S C -0.193 174.518 174.600 0.184 0.000 1.143 77 S CA -0.322 58.000 58.200 0.204 0.000 1.067 77 S CB -0.346 63.001 63.200 0.244 0.000 0.964 77 S HN 0.522 nan 8.310 nan 0.000 0.485 78 V N 4.060 124.094 119.914 0.200 0.000 3.284 78 V HA 0.624 4.744 4.120 -0.000 0.000 0.309 78 V C 1.691 177.926 176.094 0.234 0.000 1.190 78 V CA -0.952 61.450 62.300 0.170 0.000 1.038 78 V CB 0.796 32.689 31.823 0.117 0.000 1.198 78 V HN 0.872 nan 8.190 nan 0.000 0.465 79 R N -0.247 120.357 120.500 0.172 0.000 2.112 79 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 79 R C 1.525 177.950 176.300 0.209 0.000 1.137 79 R CA 2.732 58.931 56.100 0.166 0.000 0.944 79 R CB -0.372 29.989 30.300 0.101 0.000 0.857 79 R HN 0.920 nan 8.270 nan 0.000 0.435 80 D N -1.136 119.351 120.400 0.144 0.000 2.349 80 D HA 0.154 4.794 4.640 -0.000 0.000 0.215 80 D C 0.810 177.003 176.300 -0.178 0.000 1.016 80 D CA 1.067 55.075 54.000 0.014 0.000 0.870 80 D CB 1.077 41.787 40.800 -0.150 0.000 0.917 80 D HN 0.510 nan 8.370 nan 0.000 0.524 81 G N 0.279 108.957 108.800 -0.203 0.000 2.367 81 G HA2 0.218 4.177 3.960 -0.000 0.000 0.272 81 G HA3 0.218 4.177 3.960 -0.000 0.000 0.272 81 G C -2.093 172.636 174.900 -0.284 0.000 1.271 81 G CA -0.858 43.684 45.100 -0.931 0.000 0.893 81 G HN 0.079 nan 8.290 nan 0.000 0.485 82 L N 1.065 122.188 121.223 -0.166 0.000 2.264 82 L HA 0.821 5.161 4.340 -0.000 0.000 0.287 82 L C -0.933 175.897 176.870 -0.067 0.000 1.039 82 L CA -1.028 53.817 54.840 0.009 0.000 0.829 82 L CB 0.474 42.559 42.059 0.043 0.000 1.211 82 L HN 0.485 nan 8.230 nan 0.000 0.427 83 F N 5.594 125.341 119.950 -0.338 0.000 2.399 83 F HA 0.607 5.134 4.527 -0.000 0.000 0.334 83 F C -0.079 175.492 175.800 -0.382 0.000 1.097 83 F CA -0.126 57.489 58.000 -0.642 0.000 1.076 83 F CB 1.139 39.622 39.000 -0.863 0.000 1.162 83 F HN 0.706 nan 8.300 nan 0.000 0.495 84 C N 8.076 126.792 119.300 -0.973 0.000 2.797 84 C HA 0.755 5.215 4.460 -0.000 0.000 0.306 84 C C -2.074 172.553 174.990 -0.605 0.000 1.207 84 C CA -0.806 57.886 59.018 -0.544 0.000 1.507 84 C CB 1.176 28.662 27.740 -0.424 0.000 2.028 84 C HN 0.820 nan 8.230 nan 0.000 0.475 85 L N 4.902 125.997 121.223 -0.215 0.000 2.406 85 L HA 0.795 5.135 4.340 -0.000 0.000 0.272 85 L C 0.102 176.928 176.870 -0.074 0.000 0.980 85 L CA 0.385 55.162 54.840 -0.106 0.000 0.831 85 L CB 0.989 43.091 42.059 0.072 0.000 1.253 85 L HN 1.104 nan 8.230 nan 0.000 0.406 86 G N 2.911 111.639 108.800 -0.119 0.000 2.511 86 G HA2 0.560 4.520 3.960 -0.000 0.000 0.318 86 G HA3 0.560 4.520 3.960 -0.000 0.000 0.318 86 G C -1.452 173.306 174.900 -0.236 0.000 1.210 86 G CA -0.407 44.586 45.100 -0.179 0.000 0.969 86 G HN 0.673 nan 8.290 nan 0.000 0.484 87 C N 1.311 120.337 119.300 -0.456 0.000 2.346 87 C HA 0.608 5.068 4.460 -0.000 0.000 0.326 87 C C -0.192 174.547 174.990 -0.419 0.000 1.224 87 C CA -0.483 58.159 59.018 -0.626 0.000 1.408 87 C CB 0.042 27.316 27.740 -0.777 0.000 2.089 87 C HN 0.500 nan 8.230 nan 0.000 0.456 88 V N 6.986 126.736 119.914 -0.273 0.000 2.389 88 V HA 0.346 4.466 4.120 -0.000 0.000 0.264 88 V C 1.313 177.350 176.094 -0.096 0.000 1.049 88 V CA 0.692 62.925 62.300 -0.112 0.000 0.932 88 V CB 1.053 32.899 31.823 0.038 0.000 1.011 88 V HN 1.029 nan 8.190 nan 0.000 0.475 89 T N -0.250 114.275 114.554 -0.048 0.000 2.958 89 T HA 0.089 4.439 4.350 -0.000 0.000 0.256 89 T C 1.008 175.721 174.700 0.021 0.000 0.983 89 T CA 0.434 62.526 62.100 -0.013 0.000 0.924 89 T CB 0.283 69.165 68.868 0.024 0.000 1.136 89 T HN 0.512 nan 8.240 nan 0.000 0.506 90 S N 3.352 119.075 115.700 0.038 0.000 2.555 90 S HA 0.163 4.633 4.470 -0.000 0.000 0.293 90 S C -1.467 173.154 174.600 0.036 0.000 1.248 90 S CA -0.935 57.298 58.200 0.055 0.000 1.096 90 S CB 0.762 64.001 63.200 0.064 0.000 0.881 90 S HN 0.122 nan 8.310 nan 0.000 0.498 91 P HA -0.074 nan 4.420 nan 0.000 0.216 91 P C 1.556 178.843 177.300 -0.021 0.000 1.153 91 P CA 0.781 63.877 63.100 -0.005 0.000 0.848 91 P CB 0.081 31.786 31.700 0.008 0.000 0.787 92 R N -1.178 119.339 120.500 0.029 0.000 2.073 92 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 92 R C 2.160 178.412 176.300 -0.080 0.000 1.134 92 R CA 1.489 57.619 56.100 0.050 0.000 0.952 92 R CB -0.958 29.470 30.300 0.214 0.000 0.850 92 R HN 0.080 nan 8.270 nan 0.000 0.433 93 F N 1.187 120.871 119.950 -0.443 0.000 2.113 93 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 93 F C 1.784 177.348 175.800 -0.393 0.000 1.103 93 F CA 1.390 58.923 58.000 -0.778 0.000 1.248 93 F CB -0.374 38.013 39.000 -1.022 0.000 0.999 93 F HN -0.020 nan 8.300 nan 0.000 0.475 94 L N 0.121 121.133 121.223 -0.352 0.000 2.127 94 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 94 L C 2.409 179.069 176.870 -0.350 0.000 1.089 94 L CA 1.709 56.321 54.840 -0.379 0.000 0.757 94 L CB -0.742 41.216 42.059 -0.168 0.000 0.899 94 L HN 0.199 nan 8.230 nan 0.000 0.434 95 E N 0.936 120.981 120.200 -0.258 0.000 2.072 95 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 95 E C 2.082 178.522 176.600 -0.266 0.000 0.982 95 E CA 1.254 57.528 56.400 -0.211 0.000 0.803 95 E CB -0.174 29.449 29.700 -0.129 0.000 0.755 95 E HN 0.394 nan 8.360 nan 0.000 0.453 96 I N -0.184 120.207 120.570 -0.300 0.000 2.163 96 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 96 I C 2.229 178.080 176.117 -0.443 0.000 1.085 96 I CA 1.001 62.118 61.300 -0.305 0.000 1.347 96 I CB -0.275 37.581 38.000 -0.240 0.000 1.044 96 I HN 0.056 nan 8.210 nan 0.000 0.408 97 V N 0.772 120.320 119.914 -0.610 0.000 2.343 97 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 97 V C 2.627 178.351 176.094 -0.616 0.000 1.051 97 V CA 2.016 63.890 62.300 -0.709 0.000 1.036 97 V CB -0.825 30.569 31.823 -0.716 0.000 0.654 97 V HN 0.429 nan 8.190 nan 0.000 0.451 98 R N 0.011 120.253 120.500 -0.430 0.000 2.080 98 R HA -0.178 4.162 4.340 -0.000 0.000 0.236 98 R C 2.581 178.693 176.300 -0.313 0.000 1.137 98 R CA 1.750 57.658 56.100 -0.319 0.000 0.943 98 R CB -0.227 29.934 30.300 -0.232 0.000 0.846 98 R HN 0.401 nan 8.270 nan 0.000 0.431 99 R N -0.184 120.137 120.500 -0.299 0.000 2.081 99 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 99 R C 2.308 178.427 176.300 -0.302 0.000 1.131 99 R CA 1.386 57.336 56.100 -0.250 0.000 0.960 99 R CB -0.391 29.786 30.300 -0.205 0.000 0.856 99 R HN 0.312 nan 8.270 nan 0.000 0.436 100 A N 1.230 123.782 122.820 -0.447 0.000 1.930 100 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 100 A C 2.248 179.498 177.584 -0.556 0.000 1.175 100 A CA 1.864 53.584 52.037 -0.528 0.000 0.627 100 A CB -0.532 17.993 19.000 -0.792 0.000 0.815 100 A HN 0.462 nan 8.150 nan 0.000 0.443 101 S N -0.094 115.202 115.700 -0.673 0.000 2.419 101 S HA -0.155 4.315 4.470 -0.000 0.000 0.233 101 S C 1.365 175.868 174.600 -0.162 0.000 1.016 101 S CA 1.361 59.345 58.200 -0.359 0.000 0.974 101 S CB -0.353 62.677 63.200 -0.283 0.000 0.786 101 S HN 0.554 nan 8.310 nan 0.000 0.492 102 E N 0.991 121.084 120.200 -0.177 0.000 2.418 102 E HA 0.081 4.431 4.350 -0.000 0.000 0.197 102 E C 0.713 177.266 176.600 -0.079 0.000 1.026 102 E CA 0.552 56.886 56.400 -0.111 0.000 0.862 102 E CB 0.008 29.640 29.700 -0.113 0.000 0.799 102 E HN 0.486 nan 8.360 nan 0.000 0.518 103 K N 0.568 120.918 120.400 -0.083 0.000 2.618 103 K HA 0.164 4.484 4.320 -0.000 0.000 0.207 103 K C -0.006 176.590 176.600 -0.007 0.000 1.058 103 K CA -0.101 56.158 56.287 -0.046 0.000 1.086 103 K CB 0.938 33.405 32.500 -0.055 0.000 0.827 103 K HN -0.144 nan 8.250 nan 0.000 0.481 104 S N 0.585 116.292 115.700 0.013 0.000 2.456 104 S HA 0.237 4.706 4.470 -0.000 0.000 0.316 104 S C 0.853 175.471 174.600 0.030 0.000 1.089 104 S CA -0.473 57.761 58.200 0.056 0.000 1.101 104 S CB 1.284 64.574 63.200 0.151 0.000 0.995 104 S HN 0.182 nan 8.310 nan 0.000 0.468 105 E N 2.954 123.166 120.200 0.020 0.000 2.072 105 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 105 E C 1.627 178.234 176.600 0.011 0.000 0.985 105 E CA 0.882 57.288 56.400 0.010 0.000 0.801 105 E CB -0.139 29.564 29.700 0.005 0.000 0.750 105 E HN 0.644 nan 8.360 nan 0.000 0.452 106 L N 0.951 122.181 121.223 0.011 0.000 2.012 106 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 106 L C 2.272 179.153 176.870 0.018 0.000 1.073 106 L CA 1.493 56.336 54.840 0.005 0.000 0.748 106 L CB -0.384 41.665 42.059 -0.016 0.000 0.891 106 L HN -0.055 nan 8.230 nan 0.000 0.431 107 V N -1.207 118.727 119.914 0.034 0.000 2.343 107 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 107 V C 2.554 178.661 176.094 0.021 0.000 1.051 107 V CA 1.818 64.140 62.300 0.037 0.000 1.036 107 V CB -0.685 31.174 31.823 0.060 0.000 0.654 107 V HN 0.488 nan 8.190 nan 0.000 0.451 108 S N -0.535 115.174 115.700 0.014 0.000 2.400 108 S HA -0.207 4.263 4.470 -0.000 0.000 0.232 108 S C 2.067 176.673 174.600 0.010 0.000 1.025 108 S CA 1.389 59.592 58.200 0.006 0.000 0.993 108 S CB -0.342 62.859 63.200 0.001 0.000 0.808 108 S HN 0.529 nan 8.310 nan 0.000 0.478 109 R N 0.676 121.184 120.500 0.014 0.000 2.152 109 R HA 0.098 4.438 4.340 -0.000 0.000 0.232 109 R C 1.364 177.679 176.300 0.024 0.000 1.117 109 R CA 0.536 56.645 56.100 0.015 0.000 0.981 109 R CB -0.443 29.866 30.300 0.014 0.000 0.870 109 R HN 0.461 nan 8.270 nan 0.000 0.451 110 G N 0.698 109.519 108.800 0.036 0.000 2.828 110 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.463 110 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.463 110 G C -2.539 172.408 174.900 0.077 0.000 1.394 110 G CA -0.643 44.490 45.100 0.056 0.000 0.862 110 G HN 0.093 nan 8.290 nan 0.000 0.540 111 P HA 0.536 nan 4.420 nan 0.000 0.279 111 P C 0.148 177.467 177.300 0.031 0.000 1.282 111 P CA -0.448 62.710 63.100 0.097 0.000 0.788 111 P CB 0.759 32.535 31.700 0.127 0.000 1.139 112 V N 0.554 120.466 119.914 -0.002 0.000 2.649 112 V HA 0.032 4.152 4.120 -0.000 0.000 0.292 112 V C 1.930 178.013 176.094 -0.019 0.000 1.055 112 V CA 0.980 63.274 62.300 -0.011 0.000 1.023 112 V CB 0.169 31.981 31.823 -0.018 0.000 0.992 112 V HN 0.984 nan 8.190 nan 0.000 0.480 113 S N 4.271 119.965 115.700 -0.010 0.000 2.659 113 S HA -0.318 4.152 4.470 -0.000 0.000 0.489 113 S C 0.123 174.717 174.600 -0.010 0.000 1.066 113 S CA 2.149 60.343 58.200 -0.009 0.000 2.859 113 S CB -2.756 60.438 63.200 -0.010 0.000 2.084 113 S HN 0.853 nan 8.310 nan 0.000 0.507 114 P HA 0.432 nan 4.420 nan 0.000 0.236 114 P C 0.591 177.877 177.300 -0.023 0.000 1.174 114 P CA -0.039 63.054 63.100 -0.012 0.000 0.840 114 P CB -0.044 31.654 31.700 -0.004 0.000 0.947 115 L N 1.522 122.713 121.223 -0.052 0.000 2.514 115 L HA 0.022 4.362 4.340 -0.000 0.000 0.280 115 L C 1.039 177.897 176.870 -0.021 0.000 1.223 115 L CA 0.177 54.957 54.840 -0.100 0.000 0.864 115 L CB 0.043 41.921 42.059 -0.303 0.000 1.118 115 L HN 0.152 nan 8.230 nan 0.000 0.494 116 Q N 4.914 124.721 119.800 0.012 0.000 2.314 116 Q HA 0.227 4.567 4.340 -0.000 0.000 0.258 116 Q C -2.278 173.814 176.000 0.153 0.000 0.954 116 Q CA -1.562 54.275 55.803 0.056 0.000 0.890 116 Q CB 1.160 29.909 28.738 0.019 0.000 1.210 116 Q HN 0.289 nan 8.270 nan 0.000 0.410 117 P HA 0.009 nan 4.420 nan 0.000 0.268 117 P C -1.281 176.036 177.300 0.028 0.000 1.205 117 P CA 0.341 63.500 63.100 0.098 0.000 0.771 117 P CB 0.501 32.226 31.700 0.041 0.000 0.858 118 D N 2.071 122.438 120.400 -0.055 0.000 2.351 118 D HA 0.055 4.695 4.640 -0.000 0.000 0.235 118 D C 0.593 176.775 176.300 -0.197 0.000 1.331 118 D CA -0.327 53.565 54.000 -0.180 0.000 0.959 118 D CB 0.630 41.218 40.800 -0.353 0.000 1.432 118 D HN 0.070 nan 8.370 nan 0.000 0.544 119 K N 0.481 120.808 120.400 -0.121 0.000 2.059 119 K HA -0.131 4.189 4.320 -0.000 0.000 0.212 119 K C 1.844 178.379 176.600 -0.108 0.000 1.050 119 K CA 1.369 57.597 56.287 -0.097 0.000 0.927 119 K CB 0.175 32.620 32.500 -0.092 0.000 0.714 119 K HN 0.203 nan 8.250 nan 0.000 0.447 120 V N 1.032 120.856 119.914 -0.150 0.000 2.295 120 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 120 V C 2.303 178.301 176.094 -0.159 0.000 1.049 120 V CA 1.557 63.761 62.300 -0.160 0.000 1.024 120 V CB -0.270 31.446 31.823 -0.179 0.000 0.648 120 V HN 0.118 nan 8.190 nan 0.000 0.447 121 V N -0.279 119.495 119.914 -0.233 0.000 2.343 121 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 121 V C 2.378 178.296 176.094 -0.292 0.000 1.051 121 V CA 2.039 64.159 62.300 -0.300 0.000 1.036 121 V CB -0.610 30.923 31.823 -0.483 0.000 0.654 121 V HN 0.622 nan 8.190 nan 0.000 0.451 122 E N -0.791 119.252 120.200 -0.262 0.000 2.106 122 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 122 E C 2.016 178.570 176.600 -0.076 0.000 0.984 122 E CA 1.319 57.649 56.400 -0.116 0.000 0.806 122 E CB -0.177 29.497 29.700 -0.043 0.000 0.750 122 E HN 0.632 nan 8.360 nan 0.000 0.458 123 F N 1.335 121.167 119.950 -0.196 0.000 2.146 123 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 123 F C 1.884 177.538 175.800 -0.244 0.000 1.096 123 F CA 1.141 59.025 58.000 -0.195 0.000 1.275 123 F CB -0.019 38.863 39.000 -0.197 0.000 1.008 123 F HN -0.090 nan 8.300 nan 0.000 0.480 124 L N -0.686 120.429 121.223 -0.180 0.000 2.046 124 L HA -0.236 4.103 4.340 -0.000 0.000 0.208 124 L C 2.517 179.063 176.870 -0.541 0.000 1.077 124 L CA 1.448 56.049 54.840 -0.398 0.000 0.747 124 L CB -0.948 40.685 42.059 -0.710 0.000 0.896 124 L HN 0.069 nan 8.230 nan 0.000 0.432 125 S N 0.023 115.497 115.700 -0.377 0.000 2.368 125 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 125 S C 1.985 176.557 174.600 -0.047 0.000 1.030 125 S CA 1.307 59.514 58.200 0.011 0.000 0.999 125 S CB -0.583 62.709 63.200 0.154 0.000 0.844 125 S HN 0.622 nan 8.310 nan 0.000 0.459 126 G N 0.928 109.603 108.800 -0.207 0.000 2.394 126 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.215 126 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.215 126 G C 1.564 176.232 174.900 -0.386 0.000 1.165 126 G CA 0.911 45.857 45.100 -0.257 0.000 0.784 126 G HN 0.526 nan 8.290 nan 0.000 0.535 127 S N -0.293 114.999 115.700 -0.680 0.000 2.357 127 S HA 0.042 4.512 4.470 -0.000 0.000 0.221 127 S C 0.434 174.531 174.600 -0.839 0.000 1.031 127 S CA 0.604 58.234 58.200 -0.950 0.000 0.982 127 S CB -0.221 62.047 63.200 -1.553 0.000 0.853 127 S HN 0.439 nan 8.310 nan 0.000 0.458 128 Y N 0.442 120.714 120.300 -0.048 0.000 2.836 128 Y HA 0.605 5.155 4.550 -0.000 0.000 0.359 128 Y C 0.891 176.912 175.900 0.201 0.000 1.060 128 Y CA -0.716 57.435 58.100 0.085 0.000 1.161 128 Y CB 0.135 38.677 38.460 0.138 0.000 1.225 128 Y HN 0.170 nan 8.280 nan 0.000 0.621 129 A N 1.008 123.939 122.820 0.185 0.000 2.235 129 A HA 0.360 4.680 4.320 -0.000 0.000 0.208 129 A C 1.263 178.941 177.584 0.157 0.000 1.172 129 A CA 0.896 53.042 52.037 0.182 0.000 0.786 129 A CB -0.295 18.757 19.000 0.088 0.000 0.804 129 A HN 0.679 nan 8.150 nan 0.000 0.479 130 G N -1.343 107.550 108.800 0.155 0.000 2.658 130 G HA2 0.554 4.514 3.960 -0.000 0.000 0.292 130 G HA3 0.554 4.514 3.960 -0.000 0.000 0.292 130 G C -1.105 173.837 174.900 0.071 0.000 1.320 130 G CA -0.495 44.667 45.100 0.104 0.000 0.933 130 G HN 0.004 nan 8.290 nan 0.000 0.476 131 L N 0.180 121.420 121.223 0.027 0.000 2.341 131 L HA 0.804 5.144 4.340 -0.000 0.000 0.267 131 L C -0.071 176.800 176.870 0.001 0.000 1.009 131 L CA -0.970 53.855 54.840 -0.025 0.000 0.819 131 L CB 1.566 43.574 42.059 -0.086 0.000 1.323 131 L HN 0.581 nan 8.230 nan 0.000 0.425 132 S N 1.976 117.665 115.700 -0.019 0.000 2.668 132 S HA 0.515 4.985 4.470 -0.000 0.000 0.277 132 S C -1.344 173.308 174.600 0.086 0.000 1.170 132 S CA -0.473 57.768 58.200 0.067 0.000 0.994 132 S CB 1.176 64.477 63.200 0.168 0.000 1.051 132 S HN 0.454 nan 8.310 nan 0.000 0.484 133 L N 5.753 127.035 121.223 0.098 0.000 2.281 133 L HA 0.819 5.159 4.340 -0.000 0.000 0.285 133 L C 0.341 177.315 176.870 0.172 0.000 1.074 133 L CA 0.303 55.198 54.840 0.092 0.000 0.817 133 L CB 0.523 42.614 42.059 0.054 0.000 1.168 133 L HN 0.811 nan 8.230 nan 0.000 0.434 155 F N 0.174 120.025 119.950 -0.166 0.000 2.444 155 F HA 0.514 5.041 4.527 -0.000 0.000 0.227 155 F C 1.888 177.640 175.800 -0.080 0.000 1.217 155 F CA 1.153 59.094 58.000 -0.097 0.000 0.983 155 F CB -0.410 38.577 39.000 -0.023 0.000 1.355 155 F HN 0.202 nan 8.300 nan 0.000 0.636 156 K N -1.591 118.942 120.400 0.223 0.000 2.782 156 K HA 0.503 4.823 4.320 -0.000 0.000 0.227 156 K C -1.471 175.181 176.600 0.088 0.000 2.633 156 K CA 0.801 57.150 56.287 0.103 0.000 1.469 156 K CB -0.159 32.387 32.500 0.077 0.000 2.888 156 K HN 0.712 nan 8.250 nan 0.000 0.432 157 A N -0.173 122.697 122.820 0.084 0.000 2.522 157 A HA 0.542 4.862 4.320 -0.000 0.000 0.294 157 A C -1.743 175.849 177.584 0.014 0.000 1.001 157 A CA -0.133 51.926 52.037 0.037 0.000 0.642 157 A CB 1.024 20.047 19.000 0.038 0.000 1.326 157 A HN 0.191 nan 8.150 nan 0.000 0.435 158 V N 0.722 120.607 119.914 -0.048 0.000 2.459 158 V HA 0.735 4.855 4.120 -0.000 0.000 0.295 158 V C 0.516 176.523 176.094 -0.146 0.000 1.029 158 V CA 0.129 62.376 62.300 -0.089 0.000 0.874 158 V CB 1.399 33.144 31.823 -0.131 0.000 0.985 158 V HN 1.764 nan 8.190 nan 0.000 0.438 159 A N 5.695 128.378 122.820 -0.230 0.000 2.324 159 A HA 0.850 5.170 4.320 -0.000 0.000 0.330 159 A C -0.703 176.734 177.584 -0.246 0.000 1.165 159 A CA -0.606 51.214 52.037 -0.362 0.000 0.813 159 A CB 0.761 19.227 19.000 -0.890 0.000 1.197 159 A HN 0.808 nan 8.150 nan 0.000 0.484 160 L N 2.022 123.115 121.223 -0.217 0.000 2.292 160 L HA 0.492 4.832 4.340 -0.000 0.000 0.284 160 L C 0.035 176.872 176.870 -0.055 0.000 1.065 160 L CA -0.416 54.365 54.840 -0.097 0.000 0.806 160 L CB 0.677 42.657 42.059 -0.131 0.000 1.175 160 L HN 0.956 nan 8.230 nan 0.000 0.431 161 C N -0.327 119.041 119.300 0.113 0.000 3.236 161 C HA 0.469 4.929 4.460 -0.000 0.000 0.312 161 C C 1.585 176.727 174.990 0.253 0.000 1.374 161 C CA -0.270 58.860 59.018 0.186 0.000 1.455 161 C CB 1.382 29.172 27.740 0.083 0.000 1.834 161 C HN 0.869 nan 8.230 nan 0.000 0.460 162 S N 0.175 115.993 115.700 0.197 0.000 2.399 162 S HA 0.040 4.510 4.470 -0.000 0.000 0.231 162 S C 0.506 175.153 174.600 0.078 0.000 1.022 162 S CA 1.435 59.690 58.200 0.091 0.000 0.983 162 S CB -0.421 62.803 63.200 0.040 0.000 0.803 162 S HN 2.156 nan 8.310 nan 0.000 0.480 163 V N -0.144 119.825 119.914 0.091 0.000 3.023 163 V HA 0.630 4.750 4.120 -0.000 0.000 0.294 163 V C -0.155 175.991 176.094 0.086 0.000 1.324 163 V CA -0.276 62.072 62.300 0.081 0.000 0.979 163 V CB 1.408 33.268 31.823 0.061 0.000 1.093 163 V HN 0.485 nan 8.190 nan 0.000 0.434 164 G N 3.958 112.809 108.800 0.085 0.000 2.476 164 G HA2 0.445 4.405 3.960 -0.000 0.000 0.269 164 G HA3 0.445 4.405 3.960 -0.000 0.000 0.269 164 G C 0.390 175.340 174.900 0.082 0.000 1.195 164 G CA -0.470 44.682 45.100 0.087 0.000 0.843 164 G HN 0.933 nan 8.290 nan 0.000 0.545 165 R N -0.041 120.511 120.500 0.087 0.000 2.153 165 R HA 0.035 4.375 4.340 -0.000 0.000 0.218 165 R C 0.911 177.249 176.300 0.064 0.000 1.072 165 R CA 0.507 56.649 56.100 0.070 0.000 0.990 165 R CB 0.087 30.429 30.300 0.070 0.000 0.889 165 R HN 0.377 nan 8.270 nan 0.000 0.452 166 R N 1.377 121.922 120.500 0.074 0.000 2.404 166 R HA 0.220 4.559 4.340 -0.000 0.000 0.291 166 R C -0.389 175.961 176.300 0.084 0.000 1.025 166 R CA -0.630 55.515 56.100 0.074 0.000 0.991 166 R CB 1.050 31.398 30.300 0.079 0.000 1.053 166 R HN -0.084 nan 8.270 nan 0.000 0.479 167 R N 0.071 120.627 120.500 0.093 0.000 2.539 167 R HA 0.289 4.629 4.340 -0.000 0.000 0.275 167 R C 1.004 177.382 176.300 0.130 0.000 1.077 167 R CA 0.534 56.722 56.100 0.148 0.000 1.097 167 R CB 0.539 30.965 30.300 0.209 0.000 1.018 167 R HN 0.944 nan 8.270 nan 0.000 0.483 168 G N 0.371 109.254 108.800 0.137 0.000 2.157 168 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.248 168 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.248 168 G C 0.470 175.437 174.900 0.112 0.000 0.979 168 G CA 0.430 45.567 45.100 0.063 0.000 0.650 168 G HN 0.708 nan 8.290 nan 0.000 0.529 169 T N -0.873 113.751 114.554 0.117 0.000 3.332 169 T HA 0.586 4.936 4.350 -0.000 0.000 0.246 169 T C 0.787 175.553 174.700 0.109 0.000 0.943 169 T CA 0.035 62.201 62.100 0.111 0.000 0.922 169 T CB 0.643 69.556 68.868 0.076 0.000 1.086 169 T HN 0.817 nan 8.240 nan 0.000 0.590 170 L N 2.551 123.867 121.223 0.153 0.000 2.490 170 L HA 0.507 4.847 4.340 -0.000 0.000 0.274 170 L C 0.352 177.304 176.870 0.136 0.000 1.201 170 L CA -0.001 54.925 54.840 0.144 0.000 0.869 170 L CB -0.036 42.113 42.059 0.150 0.000 1.123 170 L HN 0.437 nan 8.230 nan 0.000 0.484 171 A N 5.516 128.380 122.820 0.074 0.000 2.289 171 A HA 0.625 4.945 4.320 -0.000 0.000 0.298 171 A C -0.774 176.775 177.584 -0.058 0.000 1.208 171 A CA -0.535 51.462 52.037 -0.066 0.000 0.845 171 A CB 0.710 19.632 19.000 -0.131 0.000 1.125 171 A HN 0.539 nan 8.150 nan 0.000 0.517 172 V N 4.057 123.930 119.914 -0.069 0.000 2.378 172 V HA 0.314 4.434 4.120 -0.000 0.000 0.288 172 V C -1.016 175.077 176.094 -0.002 0.000 1.016 172 V CA -0.293 62.042 62.300 0.057 0.000 0.840 172 V CB 0.411 32.310 31.823 0.125 0.000 0.994 172 V HN 0.794 nan 8.190 nan 0.000 0.431 173 Y N 2.569 123.033 120.300 0.274 0.000 2.376 173 Y HA 0.848 5.398 4.550 -0.000 0.000 0.325 173 Y C 0.845 176.985 175.900 0.401 0.000 1.199 173 Y CA -0.082 58.175 58.100 0.261 0.000 1.206 173 Y CB 2.198 40.750 38.460 0.154 0.000 1.229 173 Y HN 0.758 nan 8.280 nan 0.000 0.480 174 G N 0.969 110.051 108.800 0.470 0.000 2.523 174 G HA2 0.280 4.240 3.960 -0.000 0.000 0.291 174 G HA3 0.280 4.240 3.960 -0.000 0.000 0.291 174 G C -0.451 174.578 174.900 0.215 0.000 1.450 174 G CA -0.899 44.417 45.100 0.360 0.000 0.790 174 G HN 0.371 nan 8.290 nan 0.000 0.496 175 R N -0.498 120.036 120.500 0.055 0.000 2.173 175 R HA 0.114 4.454 4.340 -0.000 0.000 0.208 175 R C -0.109 176.249 176.300 0.097 0.000 1.035 175 R CA 0.431 56.578 56.100 0.078 0.000 1.004 175 R CB 0.187 30.472 30.300 -0.025 0.000 0.917 175 R HN 0.530 nan 8.270 nan 0.000 0.462 176 D N 1.229 121.636 120.400 0.013 0.000 2.381 176 D HA 0.147 4.787 4.640 -0.000 0.000 0.235 176 D C -1.664 174.511 176.300 -0.207 0.000 1.068 176 D CA -2.559 51.383 54.000 -0.096 0.000 0.832 176 D CB 1.990 42.783 40.800 -0.011 0.000 1.101 176 D HN -0.150 nan 8.370 nan 0.000 0.515 177 P HA -0.183 nan 4.420 nan 0.000 0.216 177 P C 1.040 177.999 177.300 -0.570 0.000 1.150 177 P CA 0.911 63.391 63.100 -1.033 0.000 0.837 177 P CB 0.643 30.988 31.700 -2.259 0.000 0.786 178 E N -0.341 119.632 120.200 -0.378 0.000 2.051 178 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 178 E C 1.985 178.630 176.600 0.076 0.000 0.991 178 E CA 1.281 57.685 56.400 0.007 0.000 0.799 178 E CB -1.216 28.565 29.700 0.136 0.000 0.748 178 E HN 0.209 nan 8.360 nan 0.000 0.449 179 W N -0.028 121.228 121.300 -0.074 0.000 2.358 179 W HA -0.203 4.457 4.660 -0.000 0.000 0.303 179 W C 1.980 178.505 176.519 0.010 0.000 1.208 179 W CA 1.908 59.241 57.345 -0.020 0.000 1.274 179 W CB -0.434 29.020 29.460 -0.010 0.000 1.138 179 W HN -0.034 nan 8.180 nan 0.000 0.515 180 V N 1.054 121.116 119.914 0.246 0.000 2.255 180 V HA -0.400 3.719 4.120 -0.000 0.000 0.247 180 V C 2.615 178.781 176.094 0.119 0.000 1.051 180 V CA 2.952 65.344 62.300 0.154 0.000 1.018 180 V CB -1.731 30.224 31.823 0.220 0.000 0.641 180 V HN 0.486 nan 8.190 nan 0.000 0.445 181 T N -2.418 112.191 114.554 0.092 0.000 2.881 181 T HA -0.219 4.131 4.350 -0.000 0.000 0.270 181 T C 1.669 176.386 174.700 0.028 0.000 1.068 181 T CA 1.053 63.198 62.100 0.075 0.000 1.131 181 T CB -0.302 68.548 68.868 -0.029 0.000 0.871 181 T HN 0.433 nan 8.240 nan 0.000 0.479 182 Q N 0.411 120.167 119.800 -0.073 0.000 2.488 182 Q HA 0.095 4.435 4.340 -0.000 0.000 0.211 182 Q C 1.966 177.826 176.000 -0.232 0.000 0.967 182 Q CA 0.437 56.157 55.803 -0.138 0.000 0.926 182 Q CB -0.117 28.525 28.738 -0.160 0.000 0.992 182 Q HN 0.477 nan 8.270 nan 0.000 0.506 183 R N -0.356 119.957 120.500 -0.311 0.000 2.236 183 R HA 0.057 4.397 4.340 -0.000 0.000 0.208 183 R C 0.176 176.209 176.300 -0.445 0.000 1.036 183 R CA 0.176 55.976 56.100 -0.500 0.000 1.001 183 R CB -0.351 29.513 30.300 -0.727 0.000 0.896 183 R HN 0.093 nan 8.270 nan 0.000 0.464 184 F N 1.405 121.284 119.950 -0.118 0.000 2.334 184 F HA 0.321 4.848 4.527 -0.000 0.000 0.367 184 F C -1.283 174.485 175.800 -0.053 0.000 1.115 184 F CA -2.763 55.221 58.000 -0.027 0.000 1.116 184 F CB 1.413 40.441 39.000 0.048 0.000 1.230 184 F HN -0.157 nan 8.300 nan 0.000 0.484 185 P HA -0.170 nan 4.420 nan 0.000 0.218 185 P C 1.038 178.370 177.300 0.053 0.000 1.146 185 P CA 1.319 64.436 63.100 0.028 0.000 0.813 185 P CB 0.299 31.996 31.700 -0.005 0.000 0.778 186 D N -0.783 119.687 120.400 0.117 0.000 2.178 186 D HA -0.044 4.596 4.640 -0.000 0.000 0.202 186 D C 0.942 177.286 176.300 0.073 0.000 0.974 186 D CA 0.609 54.672 54.000 0.106 0.000 0.841 186 D CB -0.360 40.539 40.800 0.165 0.000 0.953 186 D HN 0.215 nan 8.370 nan 0.000 0.478 187 L N 1.465 122.708 121.223 0.033 0.000 2.456 187 L HA 0.088 4.428 4.340 -0.000 0.000 0.272 187 L C 1.233 178.072 176.870 -0.052 0.000 1.189 187 L CA -0.089 54.703 54.840 -0.081 0.000 0.846 187 L CB 0.647 42.547 42.059 -0.263 0.000 1.111 187 L HN 0.017 nan 8.230 nan 0.000 0.475 188 T N -0.848 113.676 114.554 -0.050 0.000 2.897 188 T HA 0.487 4.837 4.350 -0.000 0.000 0.278 188 T C 1.042 175.718 174.700 -0.040 0.000 0.981 188 T CA -0.204 61.877 62.100 -0.031 0.000 0.973 188 T CB 1.729 70.587 68.868 -0.016 0.000 1.092 188 T HN 0.592 nan 8.240 nan 0.000 0.543 189 A N 0.652 123.457 122.820 -0.025 0.000 1.902 189 A HA 0.199 4.519 4.320 -0.000 0.000 0.217 189 A C 2.607 180.176 177.584 -0.025 0.000 1.181 189 A CA 1.853 53.877 52.037 -0.021 0.000 0.623 189 A CB -1.569 17.424 19.000 -0.013 0.000 0.818 189 A HN 1.249 nan 8.150 nan 0.000 0.443 190 A N -0.112 122.694 122.820 -0.022 0.000 1.933 190 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 190 A C 1.785 179.352 177.584 -0.029 0.000 1.175 190 A CA 1.854 53.879 52.037 -0.021 0.000 0.628 190 A CB -0.549 18.444 19.000 -0.012 0.000 0.814 190 A HN 0.455 nan 8.150 nan 0.000 0.444 191 D N -0.252 120.125 120.400 -0.039 0.000 2.104 191 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 191 D C 2.219 178.475 176.300 -0.074 0.000 0.994 191 D CA 1.260 55.223 54.000 -0.063 0.000 0.830 191 D CB -0.347 40.391 40.800 -0.104 0.000 0.959 191 D HN 0.461 nan 8.370 nan 0.000 0.452 192 R N 0.596 121.053 120.500 -0.071 0.000 2.120 192 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 192 R C 1.645 177.937 176.300 -0.013 0.000 1.123 192 R CA 0.952 57.033 56.100 -0.030 0.000 0.975 192 R CB -0.166 30.129 30.300 -0.008 0.000 0.866 192 R HN 0.199 nan 8.270 nan 0.000 0.446 193 D N 0.154 120.532 120.400 -0.036 0.000 2.117 193 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 193 D C 1.964 178.215 176.300 -0.082 0.000 0.987 193 D CA 1.569 55.532 54.000 -0.061 0.000 0.829 193 D CB -0.475 40.296 40.800 -0.047 0.000 0.961 193 D HN 0.372 nan 8.370 nan 0.000 0.460 194 G N 0.595 109.364 108.800 -0.051 0.000 2.418 194 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 194 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 194 G C 1.822 176.694 174.900 -0.047 0.000 1.158 194 G CA 0.250 45.325 45.100 -0.042 0.000 0.771 194 G HN 0.241 nan 8.290 nan 0.000 0.545 195 L N -0.334 120.883 121.223 -0.010 0.000 2.056 195 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 195 L C 2.923 179.711 176.870 -0.136 0.000 1.078 195 L CA 1.154 56.042 54.840 0.081 0.000 0.749 195 L CB -0.368 41.819 42.059 0.212 0.000 0.901 195 L HN 0.173 nan 8.230 nan 0.000 0.433 196 R N 0.397 120.705 120.500 -0.319 0.000 2.091 196 R HA -0.205 4.135 4.340 -0.000 0.000 0.238 196 R C 2.284 177.959 176.300 -1.041 0.000 1.136 196 R CA 1.525 56.945 56.100 -1.134 0.000 0.959 196 R CB -0.250 29.702 30.300 -0.581 0.000 0.856 196 R HN 0.355 nan 8.270 nan 0.000 0.437 197 A N 0.563 123.092 122.820 -0.485 0.000 1.972 197 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 197 A C 2.002 179.436 177.584 -0.250 0.000 1.169 197 A CA 1.385 53.234 52.037 -0.313 0.000 0.635 197 A CB -0.328 18.570 19.000 -0.169 0.000 0.810 197 A HN 0.515 nan 8.150 nan 0.000 0.446 198 Q N -0.847 118.826 119.800 -0.211 0.000 2.049 198 Q HA -0.122 4.218 4.340 -0.000 0.000 0.198 198 Q C 2.059 178.091 176.000 0.054 0.000 0.971 198 Q CA 1.432 57.211 55.803 -0.040 0.000 0.833 198 Q CB -0.324 28.447 28.738 0.055 0.000 0.896 198 Q HN 1.071 nan 8.270 nan 0.000 0.434 199 W N 1.166 122.510 121.300 0.074 0.000 3.047 199 W HA 0.154 4.814 4.660 -0.000 0.000 0.250 199 W C 0.367 176.948 176.519 0.103 0.000 1.314 199 W CA -0.260 57.153 57.345 0.114 0.000 1.540 199 W CB -0.157 29.375 29.460 0.120 0.000 1.127 199 W HN 0.081 nan 8.180 nan 0.000 0.679 212 D N 1.517 121.947 120.400 0.051 0.000 2.358 212 D HA 0.236 4.876 4.640 -0.000 0.000 0.258 212 D C -0.476 175.877 176.300 0.088 0.000 1.223 212 D CA -1.339 52.707 54.000 0.078 0.000 0.886 212 D CB 1.836 42.694 40.800 0.097 0.000 1.120 212 D HN 0.132 nan 8.370 nan 0.000 0.482 213 P HA -0.060 nan 4.420 nan 0.000 0.229 213 P C 0.611 177.976 177.300 0.109 0.000 1.160 213 P CA -0.040 63.106 63.100 0.077 0.000 0.777 213 P CB 0.028 31.765 31.700 0.063 0.000 0.814 214 F N 2.331 122.277 119.950 -0.005 0.000 2.462 214 F HA 0.167 4.694 4.527 -0.000 0.000 0.360 214 F C 1.069 176.878 175.800 0.015 0.000 1.134 214 F CA -0.521 57.475 58.000 -0.006 0.000 1.148 214 F CB 0.335 39.353 39.000 0.031 0.000 1.147 214 F HN -0.295 nan 8.300 nan 0.000 0.550 215 R N 4.058 124.326 120.500 -0.387 0.000 2.831 215 R HA 0.184 4.523 4.340 -0.000 0.000 0.337 215 R C -0.009 176.015 176.300 -0.461 0.000 1.200 215 R CA -0.215 55.702 56.100 -0.306 0.000 1.088 215 R CB 0.607 30.811 30.300 -0.160 0.000 1.397 215 R HN 0.524 nan 8.270 nan 0.000 0.581 216 S N 0.070 115.207 115.700 -0.939 0.000 2.874 216 S HA 0.480 4.950 4.470 -0.000 0.000 0.318 216 S C -1.488 172.966 174.600 -0.243 0.000 1.109 216 S CA -0.667 57.144 58.200 -0.649 0.000 0.878 216 S CB 1.168 63.909 63.200 -0.766 0.000 1.307 216 S HN 0.343 nan 8.310 nan 0.000 0.592 217 D N -0.912 119.530 120.400 0.070 0.000 2.677 217 D HA 0.337 4.977 4.640 -0.000 0.000 0.298 217 D C 0.707 177.140 176.300 0.220 0.000 1.250 217 D CA 0.034 54.177 54.000 0.239 0.000 0.888 217 D CB 0.367 41.303 40.800 0.227 0.000 1.397 217 D HN 0.391 nan 8.370 nan 0.000 0.461 218 S N -1.114 114.600 115.700 0.024 0.000 2.382 218 S HA -0.242 4.228 4.470 -0.000 0.000 0.228 218 S C 1.670 176.211 174.600 -0.099 0.000 1.027 218 S CA 0.878 59.020 58.200 -0.097 0.000 0.991 218 S CB -1.011 62.006 63.200 -0.306 0.000 0.823 218 S HN 0.527 nan 8.310 nan 0.000 0.469 219 Y N 2.598 122.958 120.300 0.100 0.000 2.181 219 Y HA 0.104 4.654 4.550 -0.000 0.000 0.288 219 Y C 2.973 178.930 175.900 0.094 0.000 1.146 219 Y CA 0.547 58.695 58.100 0.081 0.000 1.164 219 Y CB -1.288 37.205 38.460 0.055 0.000 0.982 219 Y HN 0.397 nan 8.280 nan 0.000 0.515 220 G N 0.051 108.997 108.800 0.244 0.000 2.418 220 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 220 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 220 G C 1.647 176.667 174.900 0.199 0.000 1.158 220 G CA 0.992 46.201 45.100 0.182 0.000 0.771 220 G HN 0.354 nan 8.290 nan 0.000 0.545 221 L N -0.323 121.046 121.223 0.243 0.000 2.093 221 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 221 L C 2.677 179.683 176.870 0.226 0.000 1.085 221 L CA 0.385 55.400 54.840 0.291 0.000 0.755 221 L CB -0.438 41.840 42.059 0.365 0.000 0.904 221 L HN 0.213 nan 8.230 nan 0.000 0.435 222 L N 0.444 121.771 121.223 0.173 0.000 2.056 222 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 222 L C 2.353 179.307 176.870 0.141 0.000 1.078 222 L CA 2.024 56.949 54.840 0.142 0.000 0.749 222 L CB -1.051 41.078 42.059 0.117 0.000 0.901 222 L HN 0.108 nan 8.230 nan 0.000 0.433 223 G N -0.671 108.219 108.800 0.149 0.000 2.422 223 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.218 223 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.218 223 G C 1.538 176.514 174.900 0.128 0.000 1.146 223 G CA 0.739 45.916 45.100 0.128 0.000 0.769 223 G HN 0.557 nan 8.290 nan 0.000 0.547 224 N N 1.042 119.831 118.700 0.149 0.000 2.244 224 N HA -0.158 4.582 4.740 -0.000 0.000 0.183 224 N C 2.462 178.060 175.510 0.147 0.000 1.016 224 N CA 1.701 54.846 53.050 0.157 0.000 0.866 224 N CB -0.133 38.474 38.487 0.200 0.000 0.980 224 N HN 0.371 nan 8.380 nan 0.000 0.430 225 S N 0.134 115.916 115.700 0.136 0.000 2.382 225 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 225 S C 2.128 176.781 174.600 0.087 0.000 1.027 225 S CA 1.161 59.413 58.200 0.087 0.000 0.991 225 S CB -0.774 62.471 63.200 0.076 0.000 0.823 225 S HN 0.167 nan 8.310 nan 0.000 0.469 226 V N 2.169 122.154 119.914 0.119 0.000 2.548 226 V HA -0.106 4.014 4.120 -0.000 0.000 0.249 226 V C 1.872 178.100 176.094 0.222 0.000 1.055 226 V CA 2.249 64.646 62.300 0.162 0.000 1.065 226 V CB -0.804 31.112 31.823 0.154 0.000 0.681 226 V HN 0.396 nan 8.190 nan 0.000 0.462 227 D N 0.843 121.344 120.400 0.169 0.000 2.117 227 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 227 D C 2.253 178.655 176.300 0.170 0.000 0.987 227 D CA 1.654 55.759 54.000 0.175 0.000 0.829 227 D CB -0.491 40.386 40.800 0.128 0.000 0.961 227 D HN 0.529 nan 8.370 nan 0.000 0.460 228 A N 0.895 123.783 122.820 0.113 0.000 1.948 228 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 228 A C 2.340 179.926 177.584 0.004 0.000 1.177 228 A CA 1.026 53.098 52.037 0.058 0.000 0.636 228 A CB -0.888 18.126 19.000 0.022 0.000 0.815 228 A HN 0.255 nan 8.150 nan 0.000 0.449 229 L N -2.438 118.771 121.223 -0.023 0.000 2.265 229 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 229 L C 1.464 178.029 176.870 -0.507 0.000 1.117 229 L CA 1.034 55.728 54.840 -0.243 0.000 0.782 229 L CB -0.376 41.517 42.059 -0.278 0.000 0.914 229 L HN 0.535 nan 8.230 nan 0.000 0.441 230 Y N -1.151 119.160 120.300 0.018 0.000 2.555 230 Y HA 0.245 4.794 4.550 -0.000 0.000 0.259 230 Y C 0.688 176.599 175.900 0.019 0.000 1.179 230 Y CA -0.821 57.289 58.100 0.018 0.000 1.230 230 Y CB 0.393 38.865 38.460 0.019 0.000 1.146 230 Y HN -0.080 nan 8.280 nan 0.000 0.526 231 I N 1.591 122.201 120.570 0.066 0.000 2.452 231 I HA 0.077 4.247 4.170 -0.000 0.000 0.287 231 I C 0.612 176.745 176.117 0.027 0.000 1.079 231 I CA -0.355 60.980 61.300 0.058 0.000 1.387 231 I CB 0.484 38.512 38.000 0.047 0.000 1.404 231 I HN 0.065 nan 8.210 nan 0.000 0.522 232 R N 6.253 126.775 120.500 0.037 0.000 2.489 232 R HA 0.063 4.403 4.340 -0.000 0.000 0.287 232 R C 0.469 176.772 176.300 0.006 0.000 1.053 232 R CA 0.404 56.516 56.100 0.020 0.000 1.036 232 R CB 0.075 30.391 30.300 0.026 0.000 0.966 232 R HN 0.478 nan 8.270 nan 0.000 0.432 233 E N 1.558 121.756 120.200 -0.004 0.000 2.513 233 E HA -0.340 4.010 4.350 -0.000 0.000 0.257 233 E C 0.656 177.255 176.600 -0.001 0.000 1.098 233 E CA 0.929 57.325 56.400 -0.006 0.000 0.752 233 E CB -1.182 28.512 29.700 -0.011 0.000 1.324 233 E HN 0.739 nan 8.360 nan 0.000 0.403 234 R N 0.550 121.048 120.500 -0.004 0.000 2.080 234 R HA -0.106 4.234 4.340 -0.000 0.000 0.236 234 R C 2.472 178.777 176.300 0.008 0.000 1.137 234 R CA 1.779 57.880 56.100 0.002 0.000 0.943 234 R CB -0.156 30.136 30.300 -0.013 0.000 0.846 234 R HN 0.318 nan 8.270 nan 0.000 0.431 235 L N -0.098 121.124 121.223 -0.002 0.000 2.056 235 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 235 L C -0.761 176.123 176.870 0.024 0.000 1.078 235 L CA 0.934 55.778 54.840 0.006 0.000 0.749 235 L CB -1.132 40.923 42.059 -0.007 0.000 0.901 235 L HN 0.212 nan 8.230 nan 0.000 0.433 236 P HA -0.162 nan 4.420 nan 0.000 0.216 236 P C 1.370 178.710 177.300 0.065 0.000 1.153 236 P CA 1.349 64.470 63.100 0.036 0.000 0.848 236 P CB 0.056 31.764 31.700 0.014 0.000 0.787 237 K N -1.035 119.392 120.400 0.046 0.000 2.057 237 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 237 K C 1.898 178.574 176.600 0.126 0.000 1.049 237 K CA 1.097 57.425 56.287 0.069 0.000 0.931 237 K CB -0.815 31.706 32.500 0.036 0.000 0.714 237 K HN 0.026 nan 8.250 nan 0.000 0.440 238 L N 1.489 122.764 121.223 0.086 0.000 2.046 238 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 238 L C 2.176 179.096 176.870 0.084 0.000 1.077 238 L CA 1.636 56.525 54.840 0.082 0.000 0.747 238 L CB -0.548 41.543 42.059 0.053 0.000 0.896 238 L HN 0.112 nan 8.230 nan 0.000 0.432 239 R N -2.245 118.303 120.500 0.080 0.000 2.092 239 R HA -0.221 4.119 4.340 -0.000 0.000 0.231 239 R C 2.242 178.591 176.300 0.081 0.000 1.119 239 R CA 1.501 57.638 56.100 0.063 0.000 0.970 239 R CB -0.656 29.676 30.300 0.053 0.000 0.864 239 R HN 0.331 nan 8.270 nan 0.000 0.440 240 Y N 2.398 122.700 120.300 0.004 0.000 2.181 240 Y HA -0.238 4.312 4.550 -0.000 0.000 0.288 240 Y C 1.682 177.584 175.900 0.003 0.000 1.146 240 Y CA 1.696 59.797 58.100 0.002 0.000 1.164 240 Y CB -0.112 38.351 38.460 0.004 0.000 0.982 240 Y HN 0.004 nan 8.280 nan 0.000 0.515 241 D N 0.186 120.662 120.400 0.126 0.000 2.097 241 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 241 D C 2.017 178.302 176.300 -0.025 0.000 0.989 241 D CA 1.532 55.562 54.000 0.051 0.000 0.827 241 D CB -0.253 40.617 40.800 0.116 0.000 0.966 241 D HN 0.384 nan 8.370 nan 0.000 0.456 242 K N 0.236 120.630 120.400 -0.010 0.000 2.044 242 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 242 K C 2.173 178.724 176.600 -0.082 0.000 1.049 242 K CA 1.433 57.700 56.287 -0.034 0.000 0.927 242 K CB -0.128 32.357 32.500 -0.024 0.000 0.713 242 K HN -0.012 nan 8.250 nan 0.000 0.443 243 Q N 1.252 120.979 119.800 -0.121 0.000 2.061 243 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 243 Q C 1.957 177.837 176.000 -0.200 0.000 0.984 243 Q CA 1.395 57.103 55.803 -0.159 0.000 0.846 243 Q CB -0.361 28.262 28.738 -0.191 0.000 0.902 243 Q HN 0.240 nan 8.270 nan 0.000 0.421 244 L N -0.093 120.954 121.223 -0.293 0.000 2.042 244 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 244 L C 1.958 178.727 176.870 -0.168 0.000 1.076 244 L CA 1.992 56.666 54.840 -0.277 0.000 0.749 244 L CB -0.473 41.383 42.059 -0.338 0.000 0.893 244 L HN 0.353 nan 8.230 nan 0.000 0.432 245 V N -3.014 116.845 119.914 -0.091 0.000 3.596 245 V HA 0.475 4.595 4.120 -0.000 0.000 0.289 245 V C 1.419 177.528 176.094 0.025 0.000 1.336 245 V CA 0.215 62.528 62.300 0.022 0.000 1.137 245 V CB -0.971 31.009 31.823 0.261 0.000 0.966 245 V HN 0.564 nan 8.190 nan 0.000 0.428 246 G N 0.505 109.273 108.800 -0.054 0.000 2.283 246 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.280 246 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.280 246 G C 0.013 174.841 174.900 -0.120 0.000 1.029 246 G CA 0.447 45.503 45.100 -0.073 0.000 0.840 246 G HN 0.877 nan 8.290 nan 0.000 0.505 247 V N 0.311 120.135 119.914 -0.151 0.000 2.427 247 V HA 0.726 4.846 4.120 -0.000 0.000 0.286 247 V C 0.610 176.616 176.094 -0.146 0.000 1.034 247 V CA -0.054 62.109 62.300 -0.229 0.000 0.893 247 V CB 1.861 33.473 31.823 -0.351 0.000 0.982 247 V HN 0.324 nan 8.190 nan 0.000 0.452 248 T N 3.041 117.511 114.554 -0.139 0.000 2.908 248 T HA 0.301 4.651 4.350 -0.000 0.000 0.290 248 T C 0.859 175.514 174.700 -0.075 0.000 1.034 248 T CA -0.563 61.483 62.100 -0.090 0.000 1.010 248 T CB 1.893 70.714 68.868 -0.078 0.000 1.068 248 T HN 0.748 nan 8.240 nan 0.000 0.481 249 E N 0.557 120.731 120.200 -0.044 0.000 2.409 249 E HA -0.066 4.284 4.350 -0.000 0.000 0.198 249 E C 1.791 178.370 176.600 -0.035 0.000 1.024 249 E CA 0.587 56.973 56.400 -0.024 0.000 0.861 249 E CB 0.145 29.841 29.700 -0.006 0.000 0.788 249 E HN 0.361 nan 8.360 nan 0.000 0.521 250 R N 0.883 121.356 120.500 -0.045 0.000 2.276 250 R HA -0.060 4.280 4.340 -0.000 0.000 0.203 250 R C 1.056 177.326 176.300 -0.050 0.000 1.017 250 R CA 0.965 57.040 56.100 -0.043 0.000 1.010 250 R CB 0.072 30.349 30.300 -0.039 0.000 0.900 250 R HN 0.308 nan 8.270 nan 0.000 0.469 251 E N -0.313 119.845 120.200 -0.069 0.000 2.921 251 E HA 0.118 4.468 4.350 -0.000 0.000 0.203 251 E C -0.445 176.112 176.600 -0.072 0.000 0.975 251 E CA -0.316 56.044 56.400 -0.067 0.000 1.225 251 E CB 0.796 30.434 29.700 -0.104 0.000 1.048 251 E HN 0.067 nan 8.360 nan 0.000 0.477 252 S N -0.879 114.784 115.700 -0.062 0.000 2.752 252 S HA 0.341 4.811 4.470 -0.000 0.000 0.284 252 S C -0.546 174.027 174.600 -0.045 0.000 1.189 252 S CA -0.755 57.451 58.200 0.010 0.000 0.835 252 S CB 0.218 63.391 63.200 -0.045 0.000 1.192 252 S HN 0.096 nan 8.310 nan 0.000 0.506 253 Y N 0.383 120.826 120.300 0.238 0.000 2.468 253 Y HA 0.393 4.943 4.550 -0.000 0.000 0.268 253 Y C 0.798 176.767 175.900 0.115 0.000 1.177 253 Y CA -0.480 57.716 58.100 0.160 0.000 1.265 253 Y CB 0.046 38.612 38.460 0.176 0.000 1.103 253 Y HN 0.410 nan 8.280 nan 0.000 0.522 254 V N 2.128 122.165 119.914 0.206 0.000 2.644 254 V HA -0.135 3.985 4.120 -0.000 0.000 0.305 254 V C 1.126 177.276 176.094 0.092 0.000 1.053 254 V CA 0.485 62.866 62.300 0.135 0.000 1.186 254 V CB 0.782 32.643 31.823 0.063 0.000 0.895 254 V HN 0.290 nan 8.190 nan 0.000 0.490 255 K N 3.144 123.587 120.400 0.072 0.000 2.334 255 K HA 0.294 4.614 4.320 -0.000 0.000 0.195 255 K C 0.895 177.504 176.600 0.015 0.000 1.045 255 K CA 0.679 56.986 56.287 0.035 0.000 1.004 255 K CB 0.176 32.679 32.500 0.005 0.000 0.837 255 K HN 0.740 nan 8.250 nan 0.000 0.510 256 A N 0.000 122.831 122.820 0.019 0.000 2.254 256 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 256 A CA 0.000 52.044 52.037 0.012 0.000 0.836 256 A CB 0.000 19.013 19.000 0.022 0.000 0.831 256 A HN 0.000 nan 8.150 nan 0.000 0.486