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 2gre_1_G DATA FIRST_RESID 4 DATA SEQUENCE HTKETXELIK ELVSIPSPSG NTAKIINFIE NYVSEWNVET KRNNKGALIL DATA SEQUENCE TVKGKNDAQH RLLTAHVDTL GAXVKEIKPD GRLSLSXIGG FRWNSVEGEY DATA SEQUENCE CEIETSSGKT YTGTILXXXX XXXXXXXXXX XXXXXKNIEV RIDERVFSAD DATA SEQUENCE EVRELGIEVG DFVSFDPRVQ ITESGYIKSR HLDDKVSVAI LLKLIKRLQD DATA SEQUENCE ENVTLPYTTH FLISNNEEIX XXXXXXIPEE TVEYLAVDXG ALGDGXXSDE DATA SEQUENCE YTVSICAKDS SGPYHYALRK HLVELAKTNH IEYKVDIYPY YGXXXXXXXR DATA SEQUENCE AGFDVKHALI GAGIDSSXXF ERTHESSIAH TEALVYAYVX SNLIE 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.312 175.328 -0.026 0.000 0.993 4 H CA 0.000 56.030 56.048 -0.029 0.000 1.023 4 H CB 0.000 29.735 29.762 -0.044 0.000 1.292 5 T N 2.367 116.840 114.554 -0.136 0.000 2.737 5 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 5 T C 1.965 176.571 174.700 -0.156 0.000 1.038 5 T CA 1.644 63.642 62.100 -0.171 0.000 1.144 5 T CB -0.120 68.695 68.868 -0.088 0.000 0.866 5 T HN 0.208 nan 8.240 nan 0.000 0.434 6 K N 1.179 121.518 120.400 -0.103 0.000 2.113 6 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 6 K C 2.135 178.691 176.600 -0.073 0.000 1.047 6 K CA 1.775 58.017 56.287 -0.076 0.000 0.928 6 K CB -0.183 32.290 32.500 -0.045 0.000 0.716 6 K HN 0.320 nan 8.250 nan 0.000 0.446 7 E N 0.502 120.647 120.200 -0.091 0.000 2.031 7 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 7 E C 0.340 176.893 176.600 -0.079 0.000 0.994 7 E CA 1.322 57.682 56.400 -0.066 0.000 0.800 7 E CB -0.144 29.516 29.700 -0.067 0.000 0.752 7 E HN 0.293 nan 8.360 nan 0.000 0.447 11 L N 2.781 124.013 121.223 0.015 0.000 2.012 11 L HA 0.005 4.345 4.340 -0.000 0.000 0.210 11 L C 2.296 179.132 176.870 -0.057 0.000 1.073 11 L CA 1.751 56.590 54.840 -0.002 0.000 0.748 11 L CB -0.742 41.319 42.059 0.004 0.000 0.891 11 L HN 0.206 nan 8.230 nan 0.000 0.431 12 I N -0.413 120.125 120.570 -0.053 0.000 2.118 12 I HA -0.391 3.779 4.170 -0.000 0.000 0.241 12 I C 2.576 178.647 176.117 -0.077 0.000 1.070 12 I CA 1.994 63.255 61.300 -0.065 0.000 1.327 12 I CB -0.658 37.313 38.000 -0.049 0.000 1.034 12 I HN 0.319 nan 8.210 nan 0.000 0.405 13 K N 1.245 121.609 120.400 -0.058 0.000 2.063 13 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 13 K C 1.986 178.526 176.600 -0.100 0.000 1.048 13 K CA 1.807 58.058 56.287 -0.060 0.000 0.928 13 K CB -0.037 32.442 32.500 -0.034 0.000 0.713 13 K HN 0.357 nan 8.250 nan 0.000 0.442 14 E N 0.508 120.640 120.200 -0.112 0.000 2.051 14 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 14 E C 2.135 178.530 176.600 -0.341 0.000 0.991 14 E CA 1.439 57.718 56.400 -0.201 0.000 0.799 14 E CB -0.113 29.496 29.700 -0.151 0.000 0.748 14 E HN 0.275 nan 8.360 nan 0.000 0.449 15 L N 0.541 121.586 121.223 -0.296 0.000 1.989 15 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 15 L C 2.491 179.215 176.870 -0.243 0.000 1.071 15 L CA 0.897 55.559 54.840 -0.296 0.000 0.749 15 L CB -0.456 41.487 42.059 -0.192 0.000 0.890 15 L HN 0.062 nan 8.230 nan 0.000 0.431 16 V N -1.056 118.750 119.914 -0.180 0.000 2.720 16 V HA -0.236 3.884 4.120 -0.000 0.000 0.256 16 V C 2.249 178.240 176.094 -0.171 0.000 1.082 16 V CA 1.771 63.974 62.300 -0.162 0.000 1.101 16 V CB -0.233 31.534 31.823 -0.093 0.000 0.693 16 V HN 0.368 nan 8.190 nan 0.000 0.479 17 S N -0.655 114.942 115.700 -0.172 0.000 2.603 17 S HA 0.263 4.733 4.470 -0.000 0.000 0.220 17 S C 0.621 175.108 174.600 -0.188 0.000 0.967 17 S CA 0.182 58.291 58.200 -0.152 0.000 0.920 17 S CB -0.167 62.957 63.200 -0.128 0.000 0.773 17 S HN 0.429 nan 8.310 nan 0.000 0.529 18 I N 3.000 123.424 120.570 -0.245 0.000 2.306 18 I HA 0.286 4.456 4.170 -0.000 0.000 0.288 18 I C -2.587 173.406 176.117 -0.207 0.000 1.036 18 I CA -2.518 58.642 61.300 -0.233 0.000 1.221 18 I CB 1.080 38.901 38.000 -0.298 0.000 1.385 18 I HN -0.165 nan 8.210 nan 0.000 0.472 19 P HA 0.020 nan 4.420 nan 0.000 0.264 19 P C -0.378 176.814 177.300 -0.180 0.000 1.183 19 P CA 0.057 63.051 63.100 -0.178 0.000 0.763 19 P CB 0.505 32.132 31.700 -0.123 0.000 0.807 20 S N 1.695 117.278 115.700 -0.194 0.000 2.645 20 S HA 0.284 4.754 4.470 -0.000 0.000 0.168 20 S C -2.829 171.691 174.600 -0.133 0.000 0.988 20 S CA -1.190 56.910 58.200 -0.168 0.000 1.132 20 S CB 0.061 63.171 63.200 -0.150 0.000 1.691 20 S HN 0.187 nan 8.310 nan 0.000 0.457 21 P HA 0.299 nan 4.420 nan 0.000 0.274 21 P C -0.027 177.270 177.300 -0.005 0.000 1.237 21 P CA -0.002 63.086 63.100 -0.019 0.000 0.793 21 P CB 0.629 32.357 31.700 0.048 0.000 0.977 22 S N 0.389 116.136 115.700 0.079 0.000 2.593 22 S HA 0.269 4.739 4.470 -0.000 0.000 0.300 22 S C 1.546 176.221 174.600 0.125 0.000 1.267 22 S CA 1.337 59.592 58.200 0.092 0.000 1.065 22 S CB -0.860 62.417 63.200 0.129 0.000 0.807 22 S HN 0.936 nan 8.310 nan 0.000 0.499 23 G N 2.780 111.601 108.800 0.035 0.000 2.238 23 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 23 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 23 G C 0.027 174.736 174.900 -0.320 0.000 0.996 23 G CA 0.032 45.168 45.100 0.060 0.000 0.632 23 G HN 0.676 nan 8.290 nan 0.000 0.503 24 N N 0.604 118.980 118.700 -0.541 0.000 2.711 24 N HA 0.409 5.149 4.740 -0.000 0.000 0.263 24 N C 0.765 176.061 175.510 -0.357 0.000 1.667 24 N CA 0.602 53.233 53.050 -0.698 0.000 0.785 24 N CB 0.453 38.074 38.487 -1.443 0.000 1.231 24 N HN 0.359 nan 8.380 nan 0.000 0.503 25 T N -2.909 111.520 114.554 -0.208 0.000 3.132 25 T HA 0.344 4.694 4.350 -0.000 0.000 0.274 25 T C 1.520 176.166 174.700 -0.090 0.000 1.011 25 T CA 0.233 62.256 62.100 -0.128 0.000 0.899 25 T CB 0.533 69.357 68.868 -0.074 0.000 1.089 25 T HN 0.140 nan 8.240 nan 0.000 0.543 26 A N 2.356 125.118 122.820 -0.098 0.000 1.933 26 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 26 A C 2.358 179.917 177.584 -0.040 0.000 1.175 26 A CA 1.639 53.640 52.037 -0.059 0.000 0.628 26 A CB -0.533 18.434 19.000 -0.055 0.000 0.814 26 A HN 0.497 nan 8.150 nan 0.000 0.444 27 K N -0.648 119.719 120.400 -0.054 0.000 2.001 27 K HA -0.017 4.303 4.320 -0.000 0.000 0.208 27 K C 1.888 178.493 176.600 0.009 0.000 1.048 27 K CA 1.460 57.731 56.287 -0.027 0.000 0.932 27 K CB -0.293 32.176 32.500 -0.052 0.000 0.715 27 K HN 0.481 nan 8.250 nan 0.000 0.437 28 I N 0.968 121.522 120.570 -0.026 0.000 2.264 28 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 28 I C 1.703 177.857 176.117 0.061 0.000 1.111 28 I CA 0.892 62.196 61.300 0.007 0.000 1.382 28 I CB 0.048 38.006 38.000 -0.070 0.000 1.060 28 I HN 0.242 nan 8.210 nan 0.000 0.418 29 I N 0.895 121.474 120.570 0.015 0.000 2.179 29 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 29 I C 2.244 178.369 176.117 0.014 0.000 1.088 29 I CA 1.411 62.718 61.300 0.010 0.000 1.357 29 I CB -1.764 36.233 38.000 -0.006 0.000 1.051 29 I HN 0.356 nan 8.210 nan 0.000 0.409 30 N N 0.865 119.576 118.700 0.018 0.000 2.061 30 N HA -0.262 4.478 4.740 -0.000 0.000 0.193 30 N C 1.931 177.455 175.510 0.024 0.000 1.030 30 N CA 1.484 54.541 53.050 0.011 0.000 0.856 30 N CB -0.728 37.771 38.487 0.021 0.000 1.023 30 N HN 0.332 nan 8.380 nan 0.000 0.424 31 F N 1.787 121.701 119.950 -0.060 0.000 2.126 31 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 31 F C 2.207 177.972 175.800 -0.058 0.000 1.096 31 F CA 1.201 59.169 58.000 -0.054 0.000 1.255 31 F CB -0.248 38.710 39.000 -0.071 0.000 0.997 31 F HN -0.041 nan 8.300 nan 0.000 0.479 32 I N 0.207 120.775 120.570 -0.003 0.000 2.202 32 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 32 I C 2.359 178.350 176.117 -0.210 0.000 1.091 32 I CA 1.610 62.819 61.300 -0.151 0.000 1.368 32 I CB -0.735 37.237 38.000 -0.047 0.000 1.058 32 I HN 0.200 nan 8.210 nan 0.000 0.410 33 E N 0.862 120.975 120.200 -0.145 0.000 2.097 33 E HA -0.308 4.042 4.350 -0.000 0.000 0.196 33 E C 1.864 178.338 176.600 -0.210 0.000 1.000 33 E CA 1.977 58.286 56.400 -0.151 0.000 0.804 33 E CB -0.204 29.440 29.700 -0.093 0.000 0.740 33 E HN 0.455 nan 8.360 nan 0.000 0.454 34 N N -0.372 118.194 118.700 -0.223 0.000 2.142 34 N HA -0.220 4.520 4.740 -0.000 0.000 0.186 34 N C 1.770 177.077 175.510 -0.338 0.000 1.023 34 N CA 0.940 53.842 53.050 -0.246 0.000 0.852 34 N CB -0.267 38.093 38.487 -0.212 0.000 0.998 34 N HN 0.147 nan 8.380 nan 0.000 0.424 35 Y N 0.245 120.182 120.300 -0.605 0.000 2.365 35 Y HA -0.139 4.411 4.550 -0.000 0.000 0.287 35 Y C 1.566 176.942 175.900 -0.873 0.000 1.162 35 Y CA 1.483 59.191 58.100 -0.654 0.000 1.260 35 Y CB 0.132 38.164 38.460 -0.713 0.000 0.976 35 Y HN 0.170 nan 8.280 nan 0.000 0.548 36 V N -2.779 116.629 119.914 -0.844 0.000 3.380 36 V HA 0.152 4.272 4.120 -0.000 0.000 0.307 36 V C 1.593 177.241 176.094 -0.743 0.000 1.434 36 V CA 0.589 62.025 62.300 -1.439 0.000 1.075 36 V CB -0.383 30.814 31.823 -1.044 0.000 0.954 36 V HN 0.342 nan 8.190 nan 0.000 0.444 37 S N 0.488 115.920 115.700 -0.446 0.000 2.500 37 S HA -0.060 4.410 4.470 -0.000 0.000 0.239 37 S C 1.435 175.972 174.600 -0.105 0.000 0.989 37 S CA 1.248 59.319 58.200 -0.216 0.000 0.951 37 S CB -0.336 62.764 63.200 -0.166 0.000 0.759 37 S HN 0.687 nan 8.310 nan 0.000 0.523 38 E N -0.303 119.862 120.200 -0.058 0.000 2.460 38 E HA 0.147 4.497 4.350 -0.000 0.000 0.200 38 E C -0.147 176.617 176.600 0.273 0.000 1.011 38 E CA -0.099 56.370 56.400 0.114 0.000 0.912 38 E CB -0.066 29.722 29.700 0.146 0.000 0.953 38 E HN 0.582 nan 8.360 nan 0.000 0.494 39 W N 1.928 123.185 121.300 -0.073 0.000 2.086 39 W HA 0.231 4.891 4.660 -0.000 0.000 0.355 39 W C 1.710 178.198 176.519 -0.052 0.000 1.313 39 W CA -0.915 56.390 57.345 -0.065 0.000 1.358 39 W CB -0.380 29.040 29.460 -0.068 0.000 1.166 39 W HN -0.055 nan 8.180 nan 0.000 0.630 40 N N -0.265 118.545 118.700 0.183 0.000 2.106 40 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 40 N C 0.628 176.195 175.510 0.095 0.000 1.029 40 N CA 0.735 53.838 53.050 0.088 0.000 0.848 40 N CB -0.101 38.402 38.487 0.025 0.000 1.007 40 N HN 0.196 nan 8.380 nan 0.000 0.423 41 V N 0.677 120.672 119.914 0.135 0.000 3.061 41 V HA -0.021 4.099 4.120 -0.000 0.000 0.306 41 V C 0.269 176.403 176.094 0.066 0.000 1.118 41 V CA -0.241 62.116 62.300 0.094 0.000 1.231 41 V CB 0.776 32.665 31.823 0.109 0.000 0.956 41 V HN 0.178 nan 8.190 nan 0.000 0.499 42 E N 2.316 122.544 120.200 0.048 0.000 2.200 42 E HA 0.354 4.704 4.350 -0.000 0.000 0.283 42 E C -0.643 175.982 176.600 0.040 0.000 1.015 42 E CA -0.516 55.906 56.400 0.036 0.000 0.819 42 E CB 1.107 30.826 29.700 0.030 0.000 1.081 42 E HN 0.910 nan 8.360 nan 0.000 0.397 43 T N 5.418 119.985 114.554 0.022 0.000 2.771 43 T HA 0.333 4.683 4.350 -0.000 0.000 0.281 43 T C -0.524 174.187 174.700 0.018 0.000 0.982 43 T CA -0.566 61.541 62.100 0.012 0.000 0.978 43 T CB 1.049 69.903 68.868 -0.023 0.000 0.930 43 T HN 0.322 nan 8.240 nan 0.000 0.447 44 K N 2.452 122.869 120.400 0.028 0.000 2.482 44 K HA 0.446 4.766 4.320 -0.000 0.000 0.251 44 K C -1.010 175.603 176.600 0.022 0.000 0.936 44 K CA -0.861 55.442 56.287 0.027 0.000 0.791 44 K CB 2.046 34.570 32.500 0.040 0.000 1.213 44 K HN 0.446 nan 8.250 nan 0.000 0.428 45 R N 3.512 124.020 120.500 0.014 0.000 2.215 45 R HA 0.167 4.507 4.340 -0.000 0.000 0.336 45 R C -0.104 176.206 176.300 0.016 0.000 0.996 45 R CA -0.249 55.858 56.100 0.012 0.000 0.847 45 R CB 0.386 30.689 30.300 0.005 0.000 1.127 45 R HN 0.715 nan 8.270 nan 0.000 0.465 46 N N 2.155 120.867 118.700 0.019 0.000 2.139 46 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 46 N C 0.372 175.894 175.510 0.020 0.000 1.227 46 N CA 0.088 53.151 53.050 0.021 0.000 0.839 46 N CB 0.520 39.022 38.487 0.025 0.000 1.081 46 N HN 0.613 nan 8.380 nan 0.000 0.460 47 N N 1.480 120.194 118.700 0.023 0.000 2.244 47 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 47 N C 0.948 176.473 175.510 0.024 0.000 1.016 47 N CA 1.145 54.209 53.050 0.023 0.000 0.866 47 N CB -0.004 38.498 38.487 0.026 0.000 0.980 47 N HN 0.470 nan 8.380 nan 0.000 0.430 48 K N -0.260 120.157 120.400 0.029 0.000 2.487 48 K HA 0.089 4.408 4.320 -0.000 0.000 0.192 48 K C 0.802 177.417 176.600 0.025 0.000 1.027 48 K CA 0.494 56.800 56.287 0.032 0.000 1.054 48 K CB 0.017 32.542 32.500 0.040 0.000 0.824 48 K HN 0.242 nan 8.250 nan 0.000 0.510 49 G N -1.020 107.792 108.800 0.019 0.000 2.175 49 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 49 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 49 G C 0.162 175.071 174.900 0.015 0.000 0.982 49 G CA 0.064 45.171 45.100 0.012 0.000 0.641 49 G HN 0.496 nan 8.290 nan 0.000 0.527 50 A N -0.193 122.642 122.820 0.024 0.000 2.287 50 A HA 0.825 5.145 4.320 -0.000 0.000 0.273 50 A C 0.410 178.010 177.584 0.026 0.000 1.091 50 A CA -0.223 51.832 52.037 0.030 0.000 0.817 50 A CB 0.640 19.665 19.000 0.041 0.000 1.069 50 A HN 0.757 nan 8.150 nan 0.000 0.492 51 L N 0.784 122.025 121.223 0.031 0.000 2.334 51 L HA 0.534 4.874 4.340 -0.000 0.000 0.275 51 L C -0.699 176.202 176.870 0.052 0.000 1.036 51 L CA -0.337 54.523 54.840 0.032 0.000 0.807 51 L CB 1.414 43.488 42.059 0.024 0.000 1.231 51 L HN 0.547 nan 8.230 nan 0.000 0.438 52 I N 3.784 124.391 120.570 0.061 0.000 2.439 52 I HA 0.262 4.432 4.170 -0.000 0.000 0.285 52 I C -1.137 175.054 176.117 0.122 0.000 1.021 52 I CA -0.684 60.673 61.300 0.095 0.000 1.091 52 I CB 2.040 40.087 38.000 0.080 0.000 1.242 52 I HN 0.254 nan 8.210 nan 0.000 0.439 53 L N 6.018 127.349 121.223 0.179 0.000 2.272 53 L HA 0.461 4.801 4.340 -0.000 0.000 0.289 53 L C 0.225 177.243 176.870 0.246 0.000 1.032 53 L CA 0.063 55.010 54.840 0.178 0.000 0.810 53 L CB 1.489 43.635 42.059 0.145 0.000 1.205 53 L HN 0.480 nan 8.230 nan 0.000 0.422 54 T N 3.005 117.638 114.554 0.132 0.000 2.779 54 T HA 0.653 5.003 4.350 -0.000 0.000 0.280 54 T C -0.392 174.309 174.700 0.003 0.000 0.987 54 T CA -0.429 61.677 62.100 0.010 0.000 0.966 54 T CB 1.446 70.284 68.868 -0.050 0.000 0.933 54 T HN 0.181 nan 8.240 nan 0.000 0.442 55 V N 4.801 124.711 119.914 -0.007 0.000 2.448 55 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 55 V C 0.240 176.269 176.094 -0.108 0.000 1.025 55 V CA -1.155 61.144 62.300 -0.002 0.000 0.859 55 V CB 1.605 33.489 31.823 0.101 0.000 0.988 55 V HN 0.683 nan 8.190 nan 0.000 0.431 56 K N 2.695 123.038 120.400 -0.095 0.000 2.295 56 K HA 0.504 4.824 4.320 -0.000 0.000 0.270 56 K C 0.516 177.062 176.600 -0.090 0.000 1.011 56 K CA 0.176 56.397 56.287 -0.111 0.000 0.953 56 K CB 1.780 34.238 32.500 -0.069 0.000 0.956 56 K HN 0.909 nan 8.250 nan 0.000 0.477 57 G N 1.075 109.818 108.800 -0.096 0.000 3.211 57 G HA2 0.171 4.131 3.960 -0.000 0.000 0.167 57 G HA3 0.171 4.131 3.960 -0.000 0.000 0.167 57 G C 0.393 175.233 174.900 -0.101 0.000 1.212 57 G CA -0.171 44.871 45.100 -0.097 0.000 0.928 57 G HN 0.308 nan 8.290 nan 0.000 0.607 58 K N -0.267 120.043 120.400 -0.150 0.000 2.202 58 K HA 0.111 4.431 4.320 -0.000 0.000 0.201 58 K C 0.488 177.019 176.600 -0.114 0.000 1.051 58 K CA 0.110 56.313 56.287 -0.140 0.000 0.977 58 K CB -0.093 32.297 32.500 -0.182 0.000 0.792 58 K HN 0.370 nan 8.250 nan 0.000 0.469 59 N N 1.568 120.182 118.700 -0.145 0.000 2.421 59 N HA 0.007 4.747 4.740 -0.000 0.000 0.285 59 N C -1.013 174.553 175.510 0.094 0.000 1.027 59 N CA 0.168 53.206 53.050 -0.020 0.000 0.918 59 N CB 1.518 40.004 38.487 -0.002 0.000 1.152 59 N HN -0.117 nan 8.380 nan 0.000 0.485 60 D N 1.866 122.342 120.400 0.127 0.000 2.673 60 D HA 0.373 5.013 4.640 -0.000 0.000 0.278 60 D C 0.017 176.477 176.300 0.267 0.000 1.393 60 D CA -0.164 53.968 54.000 0.219 0.000 0.805 60 D CB 0.225 41.101 40.800 0.126 0.000 1.110 60 D HN 0.509 nan 8.370 nan 0.000 0.476 61 A N -0.207 122.718 122.820 0.174 0.000 2.508 61 A HA 0.334 4.654 4.320 -0.000 0.000 0.250 61 A C 0.406 177.995 177.584 0.007 0.000 1.208 61 A CA -0.109 51.957 52.037 0.048 0.000 0.960 61 A CB 0.420 19.442 19.000 0.036 0.000 1.099 61 A HN 0.175 nan 8.150 nan 0.000 0.542 62 Q N 0.391 120.283 119.800 0.154 0.000 2.295 62 Q HA 0.357 4.697 4.340 -0.000 0.000 0.259 62 Q C -1.462 174.710 176.000 0.287 0.000 0.966 62 Q CA -0.263 55.607 55.803 0.112 0.000 0.763 62 Q CB 1.633 30.425 28.738 0.091 0.000 1.283 62 Q HN 0.728 nan 8.270 nan 0.000 0.445 63 H N 0.553 119.621 119.070 -0.003 0.000 2.595 63 H HA 0.639 5.195 4.556 -0.000 0.000 0.346 63 H C -0.560 174.719 175.328 -0.081 0.000 1.181 63 H CA -1.003 55.054 56.048 0.015 0.000 1.242 63 H CB 2.099 31.941 29.762 0.133 0.000 1.652 63 H HN 0.267 nan 8.280 nan 0.000 0.548 64 R N 0.940 121.460 120.500 0.033 0.000 2.807 64 R HA 0.531 4.871 4.340 -0.000 0.000 0.276 64 R C -1.869 174.377 176.300 -0.090 0.000 0.979 64 R CA -0.784 55.266 56.100 -0.084 0.000 0.928 64 R CB 1.560 31.751 30.300 -0.181 0.000 1.191 64 R HN 0.507 nan 8.270 nan 0.000 0.471 65 L N 3.887 125.001 121.223 -0.181 0.000 2.438 65 L HA 0.520 4.860 4.340 -0.000 0.000 0.270 65 L C -1.843 174.792 176.870 -0.391 0.000 0.972 65 L CA -0.942 53.706 54.840 -0.319 0.000 0.831 65 L CB 1.537 43.344 42.059 -0.421 0.000 1.273 65 L HN 0.500 nan 8.230 nan 0.000 0.405 66 L N 3.690 124.652 121.223 -0.435 0.000 2.334 66 L HA 0.768 5.108 4.340 -0.000 0.000 0.272 66 L C 0.141 176.902 176.870 -0.182 0.000 1.020 66 L CA -0.072 54.615 54.840 -0.256 0.000 0.812 66 L CB 1.946 43.911 42.059 -0.156 0.000 1.264 66 L HN 0.585 nan 8.230 nan 0.000 0.439 67 T N 0.909 115.427 114.554 -0.060 0.000 2.883 67 T HA 0.944 5.294 4.350 -0.000 0.000 0.301 67 T C -1.706 173.076 174.700 0.137 0.000 1.158 67 T CA -0.128 61.986 62.100 0.024 0.000 1.007 67 T CB 1.600 70.456 68.868 -0.020 0.000 1.186 67 T HN 0.898 nan 8.240 nan 0.000 0.499 68 A N 2.315 125.236 122.820 0.167 0.000 2.605 68 A HA 0.724 5.044 4.320 -0.000 0.000 0.294 68 A C -1.542 176.175 177.584 0.220 0.000 1.062 68 A CA -0.813 51.348 52.037 0.207 0.000 0.682 68 A CB 0.876 19.958 19.000 0.137 0.000 1.278 68 A HN 1.213 nan 8.150 nan 0.000 0.410 69 H N -1.245 117.867 119.070 0.070 0.000 2.524 69 H HA 0.661 5.217 4.556 -0.000 0.000 0.353 69 H C 0.321 175.669 175.328 0.032 0.000 1.136 69 H CA -0.556 55.525 56.048 0.055 0.000 1.193 69 H CB 1.642 31.444 29.762 0.067 0.000 1.558 69 H HN 0.748 nan 8.280 nan 0.000 0.515 70 V N -1.157 118.764 119.914 0.012 0.000 3.660 70 V HA 0.035 4.155 4.120 -0.000 0.000 0.276 70 V C 0.520 176.592 176.094 -0.037 0.000 1.317 70 V CA 0.100 62.366 62.300 -0.057 0.000 1.097 70 V CB -0.466 31.336 31.823 -0.035 0.000 0.863 70 V HN 0.896 nan 8.190 nan 0.000 0.438 71 D N 2.160 122.599 120.400 0.064 0.000 2.344 71 D HA 0.384 5.024 4.640 -0.000 0.000 0.244 71 D C 0.176 176.533 176.300 0.096 0.000 1.134 71 D CA 0.745 54.789 54.000 0.074 0.000 0.930 71 D CB 1.865 42.732 40.800 0.112 0.000 1.175 71 D HN 0.493 nan 8.370 nan 0.000 0.437 72 T N -2.291 112.305 114.554 0.071 0.000 2.841 72 T HA 0.487 4.837 4.350 -0.000 0.000 0.296 72 T C 0.337 175.127 174.700 0.151 0.000 1.166 72 T CA -1.091 61.070 62.100 0.101 0.000 1.007 72 T CB 0.638 69.509 68.868 0.004 0.000 1.253 72 T HN 0.353 nan 8.240 nan 0.000 0.511 73 L N 1.244 122.581 121.223 0.190 0.000 2.506 73 L HA 0.549 4.889 4.340 -0.000 0.000 0.281 73 L C 1.204 178.167 176.870 0.155 0.000 1.228 73 L CA 0.402 55.343 54.840 0.168 0.000 0.850 73 L CB -0.404 41.610 42.059 -0.075 0.000 1.110 73 L HN 1.168 nan 8.230 nan 0.000 0.496 74 G N 0.534 109.419 108.800 0.142 0.000 2.588 74 G HA2 0.745 4.705 3.960 -0.000 0.000 0.281 74 G HA3 0.745 4.705 3.960 -0.000 0.000 0.281 74 G C -1.908 173.030 174.900 0.064 0.000 1.223 74 G CA 0.187 45.148 45.100 -0.232 0.000 0.871 74 G HN 0.912 nan 8.290 nan 0.000 0.492 78 K N 1.974 122.363 120.400 -0.018 0.000 2.360 78 K HA 0.484 4.804 4.320 -0.000 0.000 0.196 78 K C 0.229 176.817 176.600 -0.020 0.000 1.049 78 K CA 0.305 56.581 56.287 -0.018 0.000 1.049 78 K CB 1.199 33.698 32.500 -0.002 0.000 0.881 78 K HN 0.509 nan 8.250 nan 0.000 0.542 79 E N 1.128 121.314 120.200 -0.023 0.000 2.683 79 E HA 0.230 4.580 4.350 -0.000 0.000 0.339 79 E C -1.819 174.765 176.600 -0.026 0.000 0.921 79 E CA -0.298 56.087 56.400 -0.024 0.000 0.786 79 E CB 0.723 30.407 29.700 -0.027 0.000 1.363 79 E HN 0.293 nan 8.360 nan 0.000 0.401 80 I N 4.516 125.072 120.570 -0.024 0.000 2.322 80 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 80 I C 0.669 176.772 176.117 -0.024 0.000 1.060 80 I CA -0.588 60.696 61.300 -0.028 0.000 1.309 80 I CB 0.786 38.769 38.000 -0.029 0.000 1.415 80 I HN 0.294 nan 8.210 nan 0.000 0.492 81 K N 7.342 127.727 120.400 -0.026 0.000 2.138 81 K HA 0.208 4.528 4.320 -0.000 0.000 0.251 81 K C -1.501 175.092 176.600 -0.012 0.000 1.015 81 K CA -1.173 55.102 56.287 -0.020 0.000 0.917 81 K CB 0.501 32.988 32.500 -0.023 0.000 1.021 81 K HN 0.217 nan 8.250 nan 0.000 0.485 82 P HA -0.225 nan 4.420 nan 0.000 0.217 82 P C 0.304 177.613 177.300 0.015 0.000 1.151 82 P CA 1.444 64.546 63.100 0.004 0.000 0.849 82 P CB 0.088 31.791 31.700 0.004 0.000 0.787 83 D N -2.178 118.232 120.400 0.017 0.000 2.355 83 D HA 0.056 4.696 4.640 -0.000 0.000 0.218 83 D C 1.410 177.721 176.300 0.019 0.000 1.004 83 D CA 0.876 54.899 54.000 0.037 0.000 0.880 83 D CB -0.818 40.004 40.800 0.037 0.000 0.911 83 D HN 0.265 nan 8.370 nan 0.000 0.528 84 G N -0.037 108.756 108.800 -0.012 0.000 2.176 84 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.232 84 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.232 84 G C 0.224 175.087 174.900 -0.060 0.000 0.986 84 G CA -0.327 44.744 45.100 -0.049 0.000 0.643 84 G HN 0.304 nan 8.290 nan 0.000 0.522 85 R N -0.353 120.123 120.500 -0.039 0.000 2.539 85 R HA 0.552 4.892 4.340 -0.000 0.000 0.275 85 R C -0.084 176.194 176.300 -0.038 0.000 1.077 85 R CA -0.380 55.697 56.100 -0.038 0.000 1.097 85 R CB 0.817 31.100 30.300 -0.028 0.000 1.018 85 R HN 0.163 nan 8.270 nan 0.000 0.483 86 L N 0.562 121.764 121.223 -0.034 0.000 2.322 86 L HA 0.309 4.649 4.340 -0.000 0.000 0.279 86 L C 0.376 177.225 176.870 -0.035 0.000 1.036 86 L CA 0.062 54.885 54.840 -0.029 0.000 0.807 86 L CB 1.641 43.692 42.059 -0.015 0.000 1.226 86 L HN 0.605 nan 8.230 nan 0.000 0.433 87 S N 4.042 119.717 115.700 -0.041 0.000 2.482 87 S HA 0.821 5.291 4.470 -0.000 0.000 0.303 87 S C -0.877 173.693 174.600 -0.050 0.000 1.091 87 S CA -0.648 57.512 58.200 -0.066 0.000 1.057 87 S CB 0.652 63.814 63.200 -0.062 0.000 1.031 87 S HN 0.458 nan 8.310 nan 0.000 0.485 88 L N 2.992 124.165 121.223 -0.083 0.000 2.334 88 L HA 0.654 4.994 4.340 -0.000 0.000 0.273 88 L C 0.380 177.300 176.870 0.083 0.000 1.013 88 L CA -0.756 54.089 54.840 0.008 0.000 0.816 88 L CB 2.049 44.143 42.059 0.058 0.000 1.278 88 L HN 0.687 nan 8.230 nan 0.000 0.431 92 G N 3.888 112.786 108.800 0.162 0.000 2.549 92 G HA2 0.307 4.267 3.960 -0.000 0.000 0.404 92 G HA3 0.307 4.267 3.960 -0.000 0.000 0.404 92 G C -0.376 174.549 174.900 0.042 0.000 1.292 92 G CA -0.327 44.879 45.100 0.176 0.000 0.935 92 G HN 1.214 nan 8.290 nan 0.000 0.512 93 G N 0.043 108.883 108.800 0.067 0.000 3.418 93 G HA2 0.827 4.787 3.960 -0.000 0.000 0.325 93 G HA3 0.827 4.787 3.960 -0.000 0.000 0.325 93 G C -0.337 174.540 174.900 -0.039 0.000 1.556 93 G CA 0.448 45.491 45.100 -0.094 0.000 1.047 93 G HN 1.548 nan 8.290 nan 0.000 0.500 94 F N -0.319 119.482 119.950 -0.247 0.000 2.782 94 F HA 0.799 5.326 4.527 -0.000 0.000 0.366 94 F C -0.075 175.523 175.800 -0.336 0.000 1.171 94 F CA -2.067 55.767 58.000 -0.277 0.000 1.064 94 F CB 1.178 40.001 39.000 -0.295 0.000 1.449 94 F HN 0.049 nan 8.300 nan 0.000 0.520 95 R N -0.100 120.360 120.500 -0.066 0.000 2.393 95 R HA 0.191 4.531 4.340 -0.000 0.000 0.310 95 R C -0.225 176.091 176.300 0.028 0.000 0.968 95 R CA -0.546 55.478 56.100 -0.127 0.000 0.867 95 R CB 1.269 31.537 30.300 -0.053 0.000 1.124 95 R HN 0.912 nan 8.270 nan 0.000 0.450 96 W N 2.099 123.392 121.300 -0.012 0.000 2.350 96 W HA -0.175 4.485 4.660 -0.000 0.000 0.289 96 W C 1.545 178.082 176.519 0.031 0.000 1.215 96 W CA 0.735 58.110 57.345 0.050 0.000 1.236 96 W CB -0.007 29.448 29.460 -0.009 0.000 1.130 96 W HN 0.685 nan 8.180 nan 0.000 0.541 97 N N 0.109 118.945 118.700 0.227 0.000 2.149 97 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 97 N C 1.684 177.258 175.510 0.108 0.000 1.019 97 N CA 1.733 54.867 53.050 0.140 0.000 0.857 97 N CB -0.829 37.718 38.487 0.099 0.000 0.997 97 N HN 0.110 nan 8.380 nan 0.000 0.426 98 S N 0.664 116.390 115.700 0.044 0.000 2.595 98 S HA -0.006 4.464 4.470 -0.000 0.000 0.235 98 S C 1.506 175.976 174.600 -0.217 0.000 0.974 98 S CA 0.567 58.705 58.200 -0.104 0.000 0.942 98 S CB -0.301 62.691 63.200 -0.347 0.000 0.766 98 S HN 0.307 nan 8.310 nan 0.000 0.536 99 V N -2.437 117.409 119.914 -0.114 0.000 3.330 99 V HA 0.421 4.541 4.120 -0.000 0.000 0.309 99 V C 0.129 176.181 176.094 -0.070 0.000 1.481 99 V CA -0.549 61.598 62.300 -0.254 0.000 1.068 99 V CB -0.407 31.030 31.823 -0.644 0.000 0.935 99 V HN 0.401 nan 8.190 nan 0.000 0.453 100 E N 1.504 121.720 120.200 0.026 0.000 2.376 100 E HA 0.403 4.753 4.350 -0.000 0.000 0.266 100 E C 1.350 177.958 176.600 0.015 0.000 1.009 100 E CA 0.859 57.282 56.400 0.039 0.000 0.902 100 E CB 0.582 30.312 29.700 0.051 0.000 0.972 100 E HN 0.909 nan 8.360 nan 0.000 0.439 101 G N 3.573 112.386 108.800 0.020 0.000 2.168 101 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.263 101 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.263 101 G C 0.162 175.024 174.900 -0.064 0.000 0.977 101 G CA 0.388 45.492 45.100 0.006 0.000 0.659 101 G HN 0.567 nan 8.290 nan 0.000 0.533 102 E N -0.218 119.953 120.200 -0.049 0.000 2.383 102 E HA 0.383 4.733 4.350 -0.000 0.000 0.264 102 E C 0.542 177.186 176.600 0.075 0.000 1.050 102 E CA -0.392 55.954 56.400 -0.089 0.000 0.896 102 E CB 0.307 29.971 29.700 -0.060 0.000 0.982 102 E HN 0.469 nan 8.360 nan 0.000 0.424 103 Y N 0.489 120.852 120.300 0.106 0.000 2.300 103 Y HA 0.236 4.786 4.550 -0.000 0.000 0.328 103 Y C 0.929 176.928 175.900 0.165 0.000 1.270 103 Y CA -0.865 57.303 58.100 0.113 0.000 1.352 103 Y CB 0.884 39.394 38.460 0.084 0.000 1.286 103 Y HN 0.492 nan 8.280 nan 0.000 0.536 104 C N -0.634 118.860 119.300 0.322 0.000 3.288 104 C HA 0.623 5.083 4.460 -0.000 0.000 0.318 104 C C -1.169 173.916 174.990 0.159 0.000 1.356 104 C CA -1.067 58.102 59.018 0.253 0.000 1.359 104 C CB 1.679 29.593 27.740 0.288 0.000 1.688 104 C HN 0.833 nan 8.230 nan 0.000 0.467 105 E N 0.270 120.535 120.200 0.107 0.000 2.227 105 E HA 0.708 5.058 4.350 -0.000 0.000 0.268 105 E C -1.395 175.255 176.600 0.083 0.000 0.907 105 E CA -0.551 55.897 56.400 0.079 0.000 0.786 105 E CB 2.142 31.867 29.700 0.041 0.000 1.191 105 E HN 0.613 nan 8.360 nan 0.000 0.411 106 I N 1.728 122.363 120.570 0.107 0.000 2.418 106 I HA 0.178 4.348 4.170 -0.000 0.000 0.287 106 I C -0.072 176.118 176.117 0.121 0.000 1.008 106 I CA -0.330 61.045 61.300 0.124 0.000 1.104 106 I CB 1.664 39.755 38.000 0.153 0.000 1.264 106 I HN 0.366 nan 8.210 nan 0.000 0.438 107 E N 4.268 124.535 120.200 0.111 0.000 2.191 107 E HA 0.389 4.739 4.350 -0.000 0.000 0.278 107 E C -0.831 175.840 176.600 0.117 0.000 0.972 107 E CA -0.415 56.037 56.400 0.088 0.000 0.804 107 E CB 1.415 31.160 29.700 0.074 0.000 1.110 107 E HN 0.558 nan 8.360 nan 0.000 0.394 108 T N 2.032 116.642 114.554 0.093 0.000 2.934 108 T HA 0.059 4.409 4.350 -0.000 0.000 0.283 108 T C 1.206 175.956 174.700 0.085 0.000 1.005 108 T CA -0.198 61.966 62.100 0.107 0.000 1.041 108 T CB 1.456 70.402 68.868 0.130 0.000 1.042 108 T HN 0.547 nan 8.240 nan 0.000 0.505 109 S N 1.252 117.002 115.700 0.083 0.000 2.423 109 S HA -0.124 4.346 4.470 -0.000 0.000 0.238 109 S C 1.943 176.575 174.600 0.053 0.000 1.028 109 S CA 2.059 60.303 58.200 0.074 0.000 1.000 109 S CB -0.362 62.874 63.200 0.061 0.000 0.797 109 S HN 0.814 nan 8.310 nan 0.000 0.487 110 S N -1.354 114.373 115.700 0.045 0.000 2.540 110 S HA 0.479 4.949 4.470 -0.000 0.000 0.218 110 S C 1.324 175.932 174.600 0.013 0.000 0.977 110 S CA 0.731 58.947 58.200 0.028 0.000 0.918 110 S CB 0.529 63.747 63.200 0.029 0.000 0.806 110 S HN 0.912 nan 8.310 nan 0.000 0.496 111 G N 1.206 110.012 108.800 0.011 0.000 2.218 111 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 111 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 111 G C -0.110 174.760 174.900 -0.050 0.000 0.994 111 G CA -0.282 44.810 45.100 -0.014 0.000 0.637 111 G HN 0.573 nan 8.290 nan 0.000 0.505 112 K N 1.751 122.111 120.400 -0.066 0.000 2.382 112 K HA 0.489 4.809 4.320 -0.000 0.000 0.275 112 K C 0.519 176.973 176.600 -0.244 0.000 1.009 112 K CA 0.741 56.916 56.287 -0.188 0.000 0.970 112 K CB 0.739 33.102 32.500 -0.229 0.000 0.934 112 K HN 0.394 nan 8.250 nan 0.000 0.479 113 T N -0.542 113.799 114.554 -0.355 0.000 2.885 113 T HA 0.511 4.861 4.350 -0.000 0.000 0.285 113 T C -0.882 173.533 174.700 -0.475 0.000 1.019 113 T CA -0.817 61.123 62.100 -0.266 0.000 1.010 113 T CB 0.530 69.324 68.868 -0.123 0.000 1.022 113 T HN 0.421 nan 8.240 nan 0.000 0.466 114 Y N 0.239 120.540 120.300 0.002 0.000 2.512 114 Y HA 0.580 5.130 4.550 -0.000 0.000 0.348 114 Y C 1.012 176.911 175.900 -0.001 0.000 0.990 114 Y CA -1.079 57.017 58.100 -0.007 0.000 1.033 114 Y CB 2.326 40.778 38.460 -0.012 0.000 1.259 114 Y HN 1.006 nan 8.280 nan 0.000 0.461 115 T N -0.825 113.816 114.554 0.145 0.000 2.847 115 T HA 0.886 5.236 4.350 -0.000 0.000 0.279 115 T C 0.154 174.897 174.700 0.072 0.000 0.984 115 T CA -0.056 62.091 62.100 0.079 0.000 0.988 115 T CB 1.492 70.367 68.868 0.012 0.000 1.040 115 T HN 1.023 nan 8.240 nan 0.000 0.528 116 G N -0.113 108.730 108.800 0.071 0.000 2.550 116 G HA2 0.568 4.528 3.960 -0.000 0.000 0.293 116 G HA3 0.568 4.528 3.960 -0.000 0.000 0.293 116 G C -1.349 173.636 174.900 0.142 0.000 1.402 116 G CA -0.846 44.299 45.100 0.076 0.000 0.784 116 G HN 0.875 nan 8.290 nan 0.000 0.482 117 T N 0.503 115.150 114.554 0.155 0.000 2.861 117 T HA 0.535 4.885 4.350 -0.000 0.000 0.287 117 T C -0.272 174.528 174.700 0.167 0.000 1.003 117 T CA -0.246 61.997 62.100 0.238 0.000 0.977 117 T CB 1.728 70.751 68.868 0.259 0.000 0.996 117 T HN 0.419 nan 8.240 nan 0.000 0.448 118 I N 3.456 124.133 120.570 0.177 0.000 2.496 118 I HA 0.350 4.520 4.170 -0.000 0.000 0.285 118 I C -0.285 175.877 176.117 0.076 0.000 1.080 118 I CA 0.258 61.636 61.300 0.129 0.000 1.404 118 I CB 0.197 38.298 38.000 0.167 0.000 1.403 118 I HN 0.460 nan 8.210 nan 0.000 0.539 140 N N 2.221 120.813 118.700 -0.180 0.000 2.605 140 N HA 0.504 5.244 4.740 -0.000 0.000 0.282 140 N C 0.159 175.544 175.510 -0.208 0.000 1.206 140 N CA 0.688 53.639 53.050 -0.165 0.000 1.074 140 N CB -0.492 37.937 38.487 -0.097 0.000 1.434 140 N HN 0.962 nan 8.380 nan 0.000 0.506 141 I N -1.296 119.086 120.570 -0.313 0.000 2.686 141 I HA 0.711 4.881 4.170 -0.000 0.000 0.295 141 I C -0.627 175.334 176.117 -0.261 0.000 1.114 141 I CA -0.950 60.155 61.300 -0.325 0.000 1.038 141 I CB 2.074 39.724 38.000 -0.583 0.000 1.238 141 I HN 0.650 nan 8.210 nan 0.000 0.420 142 E N 5.546 125.657 120.200 -0.148 0.000 2.456 142 E HA 0.685 5.035 4.350 -0.000 0.000 0.276 142 E C -1.716 174.870 176.600 -0.022 0.000 0.981 142 E CA -0.969 55.380 56.400 -0.086 0.000 0.814 142 E CB 2.415 32.077 29.700 -0.063 0.000 1.382 142 E HN 0.377 nan 8.360 nan 0.000 0.459 143 V N 1.330 121.245 119.914 0.002 0.000 2.384 143 V HA 0.359 4.479 4.120 -0.000 0.000 0.287 143 V C 0.073 176.173 176.094 0.011 0.000 1.020 143 V CA -0.855 61.467 62.300 0.035 0.000 0.850 143 V CB 1.179 33.033 31.823 0.053 0.000 0.987 143 V HN 0.609 nan 8.190 nan 0.000 0.436 144 R N 5.806 126.318 120.500 0.020 0.000 2.210 144 R HA 0.427 4.767 4.340 -0.000 0.000 0.338 144 R C -0.776 175.520 176.300 -0.007 0.000 1.062 144 R CA -0.336 55.763 56.100 -0.002 0.000 0.902 144 R CB 0.356 30.663 30.300 0.012 0.000 1.050 144 R HN 0.686 nan 8.270 nan 0.000 0.461 145 I N 3.593 124.136 120.570 -0.045 0.000 2.575 145 I HA -0.013 4.157 4.170 -0.000 0.000 0.285 145 I C 0.506 176.581 176.117 -0.069 0.000 1.085 145 I CA -0.063 61.205 61.300 -0.054 0.000 1.403 145 I CB 0.984 38.916 38.000 -0.114 0.000 1.409 145 I HN 0.444 nan 8.210 nan 0.000 0.557 146 D N 6.060 126.436 120.400 -0.040 0.000 2.885 146 D HA 0.166 4.806 4.640 -0.000 0.000 0.234 146 D C -0.174 176.094 176.300 -0.053 0.000 1.129 146 D CA 0.483 54.456 54.000 -0.045 0.000 0.991 146 D CB -0.053 40.726 40.800 -0.036 0.000 1.137 146 D HN 0.454 nan 8.370 nan 0.000 0.459 147 E N -0.419 119.710 120.200 -0.119 0.000 2.390 147 E HA 0.274 4.624 4.350 -0.000 0.000 0.277 147 E C -0.600 175.849 176.600 -0.251 0.000 0.939 147 E CA -0.762 55.547 56.400 -0.151 0.000 0.769 147 E CB 1.734 31.315 29.700 -0.197 0.000 1.251 147 E HN -0.165 nan 8.360 nan 0.000 0.450 148 R N 1.717 122.080 120.500 -0.228 0.000 4.164 148 R HA 0.214 4.554 4.340 -0.000 0.000 0.195 148 R C -0.553 175.364 176.300 -0.638 0.000 1.712 148 R CA -0.095 55.796 56.100 -0.347 0.000 1.457 148 R CB -0.650 29.625 30.300 -0.042 0.000 1.387 148 R HN 0.281 nan 8.270 nan 0.000 0.785 149 V N -1.381 117.985 119.914 -0.913 0.000 2.919 149 V HA 0.633 4.753 4.120 -0.000 0.000 0.316 149 V C -0.135 175.323 176.094 -1.060 0.000 1.077 149 V CA -0.654 61.199 62.300 -0.744 0.000 0.977 149 V CB 1.716 33.317 31.823 -0.371 0.000 1.039 149 V HN 0.410 nan 8.190 nan 0.000 0.441 150 F N 0.966 120.896 119.950 -0.033 0.000 2.974 150 F HA 0.489 5.016 4.527 -0.000 0.000 0.357 150 F C 0.649 176.434 175.800 -0.025 0.000 1.114 150 F CA 0.437 58.421 58.000 -0.026 0.000 1.099 150 F CB 0.782 39.770 39.000 -0.020 0.000 1.205 150 F HN 0.854 nan 8.300 nan 0.000 0.535 151 S N -0.714 115.027 115.700 0.068 0.000 2.552 151 S HA 0.671 5.141 4.470 -0.000 0.000 0.272 151 S C 0.566 175.163 174.600 -0.004 0.000 1.150 151 S CA -0.398 57.827 58.200 0.042 0.000 0.849 151 S CB 1.299 64.536 63.200 0.061 0.000 1.113 151 S HN 0.111 nan 8.310 nan 0.000 0.458 152 A N 1.520 124.336 122.820 -0.006 0.000 1.929 152 A HA -0.229 4.091 4.320 -0.000 0.000 0.221 152 A C 1.659 179.233 177.584 -0.018 0.000 1.211 152 A CA 2.647 54.675 52.037 -0.016 0.000 0.657 152 A CB -1.369 17.626 19.000 -0.009 0.000 0.827 152 A HN 0.881 nan 8.150 nan 0.000 0.462 153 D N -0.827 119.570 120.400 -0.006 0.000 2.144 153 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 153 D C 1.994 178.286 176.300 -0.014 0.000 0.978 153 D CA 1.397 55.394 54.000 -0.005 0.000 0.833 153 D CB -0.379 40.424 40.800 0.005 0.000 0.961 153 D HN 0.699 nan 8.370 nan 0.000 0.470 154 E N 0.030 120.221 120.200 -0.015 0.000 2.107 154 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 154 E C 2.216 178.767 176.600 -0.082 0.000 0.982 154 E CA 0.333 56.713 56.400 -0.033 0.000 0.809 154 E CB 0.258 29.946 29.700 -0.019 0.000 0.756 154 E HN 0.063 nan 8.360 nan 0.000 0.459 155 V N 1.102 120.959 119.914 -0.095 0.000 2.307 155 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 155 V C 2.239 178.274 176.094 -0.098 0.000 1.045 155 V CA 1.693 63.915 62.300 -0.130 0.000 1.024 155 V CB -0.397 31.359 31.823 -0.112 0.000 0.651 155 V HN 0.176 nan 8.190 nan 0.000 0.449 156 R N -0.343 120.124 120.500 -0.055 0.000 2.105 156 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 156 R C 2.375 178.661 176.300 -0.023 0.000 1.135 156 R CA 1.289 57.370 56.100 -0.031 0.000 0.967 156 R CB -0.332 29.959 30.300 -0.016 0.000 0.861 156 R HN 0.447 nan 8.270 nan 0.000 0.442 157 E N 0.637 120.820 120.200 -0.029 0.000 2.209 157 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 157 E C 1.514 178.106 176.600 -0.014 0.000 0.993 157 E CA 0.927 57.317 56.400 -0.016 0.000 0.819 157 E CB 0.118 29.808 29.700 -0.017 0.000 0.745 157 E HN 0.129 nan 8.360 nan 0.000 0.477 158 L N -0.524 120.662 121.223 -0.062 0.000 2.465 158 L HA 0.008 4.348 4.340 -0.000 0.000 0.224 158 L C 1.880 178.805 176.870 0.092 0.000 1.145 158 L CA 1.489 56.294 54.840 -0.057 0.000 0.834 158 L CB -0.653 41.163 42.059 -0.405 0.000 0.944 158 L HN 0.317 nan 8.230 nan 0.000 0.451 159 G N -1.336 107.494 108.800 0.049 0.000 2.195 159 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.246 159 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.246 159 G C 0.591 175.536 174.900 0.074 0.000 0.984 159 G CA 0.082 45.229 45.100 0.078 0.000 0.633 159 G HN 0.169 nan 8.290 nan 0.000 0.525 160 I N 0.969 121.566 120.570 0.045 0.000 2.815 160 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 160 I C 0.554 176.678 176.117 0.011 0.000 1.209 160 I CA 0.724 62.043 61.300 0.031 0.000 1.431 160 I CB 0.406 38.388 38.000 -0.030 0.000 1.351 160 I HN 0.159 nan 8.210 nan 0.000 0.585 161 E N 3.356 123.564 120.200 0.014 0.000 2.412 161 E HA 0.325 4.675 4.350 -0.000 0.000 0.279 161 E C -1.269 175.325 176.600 -0.011 0.000 0.984 161 E CA -0.867 55.534 56.400 0.002 0.000 0.788 161 E CB 2.761 32.467 29.700 0.011 0.000 1.277 161 E HN 0.178 nan 8.360 nan 0.000 0.455 162 V N 1.284 121.187 119.914 -0.018 0.000 2.599 162 V HA 0.275 4.395 4.120 -0.000 0.000 0.300 162 V C 1.404 177.471 176.094 -0.044 0.000 1.034 162 V CA 2.251 64.533 62.300 -0.030 0.000 1.115 162 V CB 0.563 32.372 31.823 -0.024 0.000 0.934 162 V HN 1.020 nan 8.190 nan 0.000 0.485 163 G N 3.951 112.701 108.800 -0.083 0.000 2.278 163 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.210 163 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.210 163 G C -0.047 174.730 174.900 -0.204 0.000 1.000 163 G CA -0.092 44.928 45.100 -0.132 0.000 0.635 163 G HN 0.648 nan 8.290 nan 0.000 0.495 164 D N 0.838 121.173 120.400 -0.109 0.000 2.443 164 D HA 0.432 5.072 4.640 -0.000 0.000 0.239 164 D C 0.480 176.696 176.300 -0.139 0.000 1.136 164 D CA 0.210 54.181 54.000 -0.048 0.000 0.879 164 D CB 0.291 41.111 40.800 0.033 0.000 1.195 164 D HN 0.126 nan 8.370 nan 0.000 0.443 165 F N 0.690 120.651 119.950 0.018 0.000 2.429 165 F HA 0.236 4.763 4.527 -0.000 0.000 0.348 165 F C 0.661 176.454 175.800 -0.012 0.000 1.109 165 F CA -0.288 57.713 58.000 0.001 0.000 1.232 165 F CB 0.835 39.828 39.000 -0.013 0.000 1.157 165 F HN -0.073 nan 8.300 nan 0.000 0.564 166 V N 2.602 122.593 119.914 0.127 0.000 2.483 166 V HA 0.424 4.544 4.120 -0.000 0.000 0.297 166 V C -0.620 175.384 176.094 -0.150 0.000 1.027 166 V CA -0.865 61.448 62.300 0.022 0.000 0.855 166 V CB 1.696 33.539 31.823 0.035 0.000 0.995 166 V HN 0.807 nan 8.190 nan 0.000 0.424 167 S N 4.009 119.622 115.700 -0.146 0.000 2.593 167 S HA 0.821 5.291 4.470 -0.000 0.000 0.297 167 S C -0.826 173.643 174.600 -0.219 0.000 1.112 167 S CA -0.661 57.384 58.200 -0.259 0.000 1.043 167 S CB 1.392 64.528 63.200 -0.108 0.000 1.054 167 S HN 0.349 nan 8.310 nan 0.000 0.516 168 F N 0.749 120.819 119.950 0.200 0.000 2.408 168 F HA 0.321 4.848 4.527 -0.000 0.000 0.344 168 F C 0.415 176.336 175.800 0.202 0.000 1.112 168 F CA -1.028 57.065 58.000 0.156 0.000 1.096 168 F CB 0.647 39.642 39.000 -0.007 0.000 1.129 168 F HN 0.439 nan 8.300 nan 0.000 0.486 169 D N 5.060 125.653 120.400 0.321 0.000 2.487 169 D HA 0.023 4.663 4.640 -0.000 0.000 0.243 169 D C -1.407 175.032 176.300 0.231 0.000 1.154 169 D CA -1.188 52.949 54.000 0.228 0.000 0.876 169 D CB 0.837 41.768 40.800 0.218 0.000 1.161 169 D HN 0.247 nan 8.370 nan 0.000 0.478 170 P HA -0.019 nan 4.420 nan 0.000 0.236 170 P C -0.127 177.246 177.300 0.121 0.000 1.177 170 P CA 0.061 63.302 63.100 0.235 0.000 0.773 170 P CB 0.372 32.176 31.700 0.174 0.000 0.878 171 R N -0.670 119.885 120.500 0.093 0.000 3.225 171 R HA -0.131 4.209 4.340 -0.000 0.000 0.245 171 R C 0.006 176.339 176.300 0.054 0.000 0.928 171 R CA 0.048 56.186 56.100 0.064 0.000 0.632 171 R CB -2.174 28.155 30.300 0.048 0.000 1.038 171 R HN 0.178 nan 8.270 nan 0.000 0.461 172 V N 1.073 121.015 119.914 0.047 0.000 2.555 172 V HA 0.151 4.271 4.120 -0.000 0.000 0.286 172 V C 0.250 176.361 176.094 0.029 0.000 1.044 172 V CA 0.408 62.729 62.300 0.035 0.000 1.026 172 V CB 1.405 33.238 31.823 0.017 0.000 0.981 172 V HN 0.347 nan 8.190 nan 0.000 0.480 173 Q N 5.870 125.690 119.800 0.033 0.000 2.271 173 Q HA 0.520 4.860 4.340 -0.000 0.000 0.268 173 Q C -1.309 174.717 176.000 0.043 0.000 1.021 173 Q CA -0.479 55.345 55.803 0.034 0.000 0.802 173 Q CB 2.625 31.383 28.738 0.035 0.000 1.282 173 Q HN 0.758 nan 8.270 nan 0.000 0.431 174 I N 2.696 123.288 120.570 0.036 0.000 2.312 174 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 174 I C 0.419 176.568 176.117 0.052 0.000 1.008 174 I CA -0.358 60.965 61.300 0.038 0.000 1.226 174 I CB 1.469 39.477 38.000 0.012 0.000 1.371 174 I HN 0.570 nan 8.210 nan 0.000 0.468 175 T N 1.176 115.784 114.554 0.090 0.000 2.928 175 T HA 0.181 4.531 4.350 -0.000 0.000 0.284 175 T C 0.838 175.591 174.700 0.089 0.000 1.008 175 T CA -0.704 61.459 62.100 0.106 0.000 1.057 175 T CB 1.836 70.811 68.868 0.177 0.000 1.018 175 T HN 0.682 nan 8.240 nan 0.000 0.493 176 E N 0.909 121.155 120.200 0.076 0.000 2.510 176 E HA -0.101 4.249 4.350 -0.000 0.000 0.202 176 E C 1.125 177.771 176.600 0.077 0.000 1.072 176 E CA 0.403 56.838 56.400 0.059 0.000 0.883 176 E CB -0.128 29.601 29.700 0.049 0.000 0.818 176 E HN 0.659 nan 8.360 nan 0.000 0.548 177 S N -1.068 114.711 115.700 0.131 0.000 2.575 177 S HA 0.180 4.650 4.470 -0.000 0.000 0.215 177 S C 0.989 175.658 174.600 0.114 0.000 0.966 177 S CA 0.566 58.870 58.200 0.174 0.000 0.911 177 S CB 0.730 64.118 63.200 0.313 0.000 0.780 177 S HN 0.558 nan 8.310 nan 0.000 0.514 178 G N 0.627 109.425 108.800 -0.002 0.000 2.132 178 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.234 178 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.234 178 G C -0.181 174.443 174.900 -0.460 0.000 0.989 178 G CA -0.309 44.627 45.100 -0.273 0.000 0.676 178 G HN 0.508 nan 8.290 nan 0.000 0.522 179 Y N -0.794 119.520 120.300 0.022 0.000 2.310 179 Y HA 0.641 5.191 4.550 -0.000 0.000 0.326 179 Y C 0.730 176.624 175.900 -0.010 0.000 1.151 179 Y CA -0.700 57.426 58.100 0.044 0.000 1.195 179 Y CB 1.337 39.863 38.460 0.110 0.000 1.210 179 Y HN 0.264 nan 8.280 nan 0.000 0.483 180 I N 4.930 125.586 120.570 0.145 0.000 2.377 180 I HA 0.394 4.564 4.170 -0.000 0.000 0.293 180 I C -1.054 175.125 176.117 0.102 0.000 0.987 180 I CA -0.408 60.944 61.300 0.086 0.000 1.185 180 I CB 0.580 38.595 38.000 0.025 0.000 1.341 180 I HN 0.657 nan 8.210 nan 0.000 0.455 181 K N 5.205 125.650 120.400 0.076 0.000 2.426 181 K HA 0.778 5.098 4.320 -0.000 0.000 0.251 181 K C -1.390 175.241 176.600 0.052 0.000 0.941 181 K CA -0.699 55.624 56.287 0.060 0.000 0.808 181 K CB 2.017 34.543 32.500 0.043 0.000 1.265 181 K HN 0.521 nan 8.250 nan 0.000 0.432 182 S N -0.218 115.515 115.700 0.056 0.000 2.685 182 S HA 0.309 4.779 4.470 -0.000 0.000 0.282 182 S C 0.291 174.930 174.600 0.065 0.000 1.159 182 S CA -0.668 57.569 58.200 0.061 0.000 0.833 182 S CB 1.836 65.075 63.200 0.065 0.000 1.151 182 S HN 0.845 nan 8.310 nan 0.000 0.485 183 R N 1.063 121.589 120.500 0.044 0.000 2.062 183 R HA 0.095 4.435 4.340 -0.000 0.000 0.229 183 R C 1.674 177.867 176.300 -0.178 0.000 1.128 183 R CA 2.048 58.097 56.100 -0.085 0.000 0.960 183 R CB -0.932 29.286 30.300 -0.138 0.000 0.855 183 R HN 0.725 nan 8.270 nan 0.000 0.432 184 H N -0.050 118.990 119.070 -0.051 0.000 2.283 184 H HA 0.146 4.702 4.556 -0.000 0.000 0.323 184 H C 1.673 176.964 175.328 -0.062 0.000 1.088 184 H CA 1.592 57.603 56.048 -0.062 0.000 1.511 184 H CB -0.217 29.521 29.762 -0.040 0.000 1.473 184 H HN 0.121 nan 8.280 nan 0.000 0.564 185 L N -0.648 120.645 121.223 0.117 0.000 3.408 185 L HA -0.501 3.839 4.340 -0.000 0.000 0.169 185 L C 1.076 177.953 176.870 0.012 0.000 4.458 185 L CA 1.692 56.553 54.840 0.034 0.000 0.440 185 L CB -1.282 40.783 42.059 0.011 0.000 3.559 185 L HN 0.486 nan 8.230 nan 0.000 0.676 186 D N -1.337 119.078 120.400 0.025 0.000 3.996 186 D HA -0.303 4.337 4.640 -0.000 0.000 0.140 186 D C 0.564 176.821 176.300 -0.070 0.000 0.829 186 D CA 2.211 56.212 54.000 0.003 0.000 1.111 186 D CB -0.795 40.016 40.800 0.018 0.000 0.516 186 D HN 0.644 nan 8.370 nan 0.000 0.517 187 D N 0.251 120.521 120.400 -0.217 0.000 2.571 187 D HA 0.165 4.805 4.640 -0.000 0.000 0.239 187 D C 1.066 177.246 176.300 -0.200 0.000 1.267 187 D CA 0.016 53.858 54.000 -0.264 0.000 0.823 187 D CB 0.262 40.744 40.800 -0.531 0.000 1.056 187 D HN 0.160 nan 8.370 nan 0.000 0.494 188 K N -0.396 119.916 120.400 -0.148 0.000 2.211 188 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 188 K C 1.767 178.325 176.600 -0.069 0.000 1.050 188 K CA 0.527 56.747 56.287 -0.112 0.000 0.945 188 K CB 0.360 32.791 32.500 -0.116 0.000 0.732 188 K HN 0.063 nan 8.250 nan 0.000 0.451 189 V N 1.371 121.254 119.914 -0.051 0.000 2.252 189 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 189 V C 2.158 178.248 176.094 -0.006 0.000 1.056 189 V CA 2.058 64.343 62.300 -0.025 0.000 1.022 189 V CB -0.438 31.378 31.823 -0.012 0.000 0.641 189 V HN 0.284 nan 8.190 nan 0.000 0.445 190 S N -0.504 115.195 115.700 -0.000 0.000 2.368 190 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 190 S C 1.996 176.623 174.600 0.045 0.000 1.029 190 S CA 1.405 59.629 58.200 0.039 0.000 0.988 190 S CB -0.221 63.015 63.200 0.059 0.000 0.838 190 S HN 0.377 nan 8.310 nan 0.000 0.462 191 V N 2.248 122.166 119.914 0.008 0.000 2.252 191 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 191 V C 2.681 178.783 176.094 0.014 0.000 1.056 191 V CA 1.965 64.272 62.300 0.011 0.000 1.022 191 V CB -1.258 30.547 31.823 -0.030 0.000 0.641 191 V HN 0.570 nan 8.190 nan 0.000 0.445 192 A N -0.564 122.251 122.820 -0.008 0.000 1.969 192 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 192 A C 2.161 179.769 177.584 0.039 0.000 1.169 192 A CA 1.754 53.789 52.037 -0.003 0.000 0.635 192 A CB -0.538 18.446 19.000 -0.027 0.000 0.810 192 A HN 0.542 nan 8.150 nan 0.000 0.445 193 I N -0.309 120.290 120.570 0.049 0.000 2.202 193 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 193 I C 2.357 178.544 176.117 0.117 0.000 1.091 193 I CA 1.103 62.453 61.300 0.083 0.000 1.368 193 I CB -0.351 37.704 38.000 0.091 0.000 1.058 193 I HN 0.290 nan 8.210 nan 0.000 0.410 194 L N -0.313 120.987 121.223 0.128 0.000 2.012 194 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 194 L C 2.568 179.469 176.870 0.051 0.000 1.073 194 L CA 0.968 55.900 54.840 0.153 0.000 0.748 194 L CB -0.615 41.587 42.059 0.239 0.000 0.891 194 L HN 0.252 nan 8.230 nan 0.000 0.431 195 L N -0.047 121.225 121.223 0.081 0.000 2.042 195 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 195 L C 2.592 179.617 176.870 0.258 0.000 1.076 195 L CA 1.772 56.702 54.840 0.150 0.000 0.749 195 L CB -0.880 41.244 42.059 0.108 0.000 0.893 195 L HN 0.198 nan 8.230 nan 0.000 0.432 196 K N -1.071 119.440 120.400 0.186 0.000 2.116 196 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 196 K C 1.989 178.661 176.600 0.121 0.000 1.052 196 K CA 0.653 57.051 56.287 0.186 0.000 0.952 196 K CB -0.429 32.160 32.500 0.148 0.000 0.729 196 K HN 0.169 nan 8.250 nan 0.000 0.446 197 L N 2.219 123.509 121.223 0.111 0.000 1.971 197 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 197 L C 2.016 178.875 176.870 -0.018 0.000 1.072 197 L CA 1.729 56.628 54.840 0.099 0.000 0.758 197 L CB -0.646 41.498 42.059 0.141 0.000 0.889 197 L HN 0.031 nan 8.230 nan 0.000 0.433 198 I N -0.193 120.292 120.570 -0.143 0.000 2.145 198 I HA -0.334 3.836 4.170 -0.000 0.000 0.244 198 I C 2.557 178.552 176.117 -0.204 0.000 1.075 198 I CA 1.893 63.067 61.300 -0.209 0.000 1.332 198 I CB -1.491 36.451 38.000 -0.096 0.000 1.033 198 I HN 0.389 nan 8.210 nan 0.000 0.410 199 K N 1.312 121.525 120.400 -0.311 0.000 2.097 199 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 199 K C 2.208 178.603 176.600 -0.341 0.000 1.049 199 K CA 1.362 57.253 56.287 -0.661 0.000 0.933 199 K CB -0.240 31.786 32.500 -0.789 0.000 0.717 199 K HN 0.207 nan 8.250 nan 0.000 0.442 200 R N 0.154 120.561 120.500 -0.156 0.000 2.090 200 R HA 0.050 4.390 4.340 -0.000 0.000 0.228 200 R C 1.770 178.046 176.300 -0.039 0.000 1.110 200 R CA 1.281 57.328 56.100 -0.088 0.000 0.973 200 R CB -0.475 29.810 30.300 -0.025 0.000 0.869 200 R HN 0.215 nan 8.270 nan 0.000 0.440 201 L N 0.523 121.738 121.223 -0.013 0.000 2.450 201 L HA -0.078 4.262 4.340 -0.000 0.000 0.224 201 L C 2.638 179.468 176.870 -0.068 0.000 1.149 201 L CA 1.256 56.093 54.840 -0.005 0.000 0.816 201 L CB -0.356 41.693 42.059 -0.016 0.000 0.932 201 L HN 0.453 nan 8.230 nan 0.000 0.449 202 Q N -0.188 119.528 119.800 -0.140 0.000 2.274 202 Q HA -0.052 4.288 4.340 -0.000 0.000 0.198 202 Q C 0.103 176.014 176.000 -0.150 0.000 0.955 202 Q CA 0.424 56.130 55.803 -0.161 0.000 0.859 202 Q CB 0.612 29.198 28.738 -0.253 0.000 0.956 202 Q HN 0.405 nan 8.270 nan 0.000 0.516 203 D N 1.434 121.727 120.400 -0.179 0.000 2.767 203 D HA 0.031 4.671 4.640 -0.000 0.000 0.231 203 D C 0.002 176.240 176.300 -0.103 0.000 1.105 203 D CA 0.457 54.371 54.000 -0.144 0.000 1.024 203 D CB 0.836 41.539 40.800 -0.163 0.000 1.123 203 D HN 0.344 nan 8.370 nan 0.000 0.470 204 E N 0.371 120.525 120.200 -0.078 0.000 1.790 204 E HA -0.135 4.215 4.350 -0.000 0.000 0.239 204 E C -0.639 175.939 176.600 -0.037 0.000 1.072 204 E CA 0.227 56.598 56.400 -0.048 0.000 1.530 204 E CB -0.556 29.131 29.700 -0.022 0.000 4.031 204 E HN 0.263 nan 8.360 nan 0.000 0.911 205 N N 0.528 119.202 118.700 -0.045 0.000 2.700 205 N HA -0.210 4.530 4.740 -0.000 0.000 0.265 205 N C -0.152 175.342 175.510 -0.028 0.000 0.975 205 N CA 0.683 53.710 53.050 -0.039 0.000 0.800 205 N CB -1.868 36.594 38.487 -0.042 0.000 0.908 205 N HN 0.176 nan 8.380 nan 0.000 0.551 206 V N -3.463 116.442 119.914 -0.015 0.000 3.083 206 V HA 0.665 4.785 4.120 -0.000 0.000 0.306 206 V C 0.834 176.906 176.094 -0.038 0.000 1.077 206 V CA -0.462 61.828 62.300 -0.016 0.000 1.073 206 V CB 1.639 33.468 31.823 0.010 0.000 1.081 206 V HN 0.347 nan 8.190 nan 0.000 0.474 207 T N 3.237 117.759 114.554 -0.053 0.000 2.807 207 T HA 0.587 4.937 4.350 -0.000 0.000 0.279 207 T C -0.217 174.427 174.700 -0.093 0.000 0.993 207 T CA -0.428 61.632 62.100 -0.068 0.000 0.970 207 T CB 1.216 70.043 68.868 -0.069 0.000 0.950 207 T HN 0.595 nan 8.240 nan 0.000 0.441 208 L N 4.634 125.802 121.223 -0.092 0.000 2.426 208 L HA 0.209 4.549 4.340 -0.000 0.000 0.271 208 L C -1.334 175.435 176.870 -0.167 0.000 1.169 208 L CA -1.770 53.006 54.840 -0.107 0.000 0.836 208 L CB 0.713 42.735 42.059 -0.061 0.000 1.112 208 L HN 0.451 nan 8.230 nan 0.000 0.465 209 P HA -0.055 nan 4.420 nan 0.000 0.226 209 P C -1.109 175.707 177.300 -0.806 0.000 1.153 209 P CA 1.159 63.934 63.100 -0.541 0.000 0.777 209 P CB 0.208 31.528 31.700 -0.635 0.000 0.794 210 Y N -3.062 117.176 120.300 -0.103 0.000 2.534 210 Y HA 0.290 4.840 4.550 -0.000 0.000 0.345 210 Y C 0.470 176.273 175.900 -0.162 0.000 1.031 210 Y CA -1.236 56.803 58.100 -0.101 0.000 1.022 210 Y CB 0.397 38.804 38.460 -0.087 0.000 1.292 210 Y HN -0.509 nan 8.280 nan 0.000 0.459 211 T N 2.569 117.091 114.554 -0.053 0.000 2.738 211 T HA 0.127 4.477 4.350 -0.000 0.000 0.277 211 T C -0.135 174.313 174.700 -0.421 0.000 0.981 211 T CA 0.488 62.375 62.100 -0.356 0.000 1.211 211 T CB -0.497 67.930 68.868 -0.736 0.000 0.932 211 T HN 0.550 nan 8.240 nan 0.000 0.522 212 T N 4.873 119.200 114.554 -0.379 0.000 2.807 212 T HA 0.322 4.672 4.350 -0.000 0.000 0.279 212 T C -0.215 174.173 174.700 -0.520 0.000 0.993 212 T CA -0.811 61.052 62.100 -0.394 0.000 0.970 212 T CB 0.792 69.480 68.868 -0.300 0.000 0.950 212 T HN 0.546 nan 8.240 nan 0.000 0.441 213 H N 1.961 120.828 119.070 -0.338 0.000 2.463 213 H HA 0.399 4.955 4.556 -0.000 0.000 0.332 213 H C -0.999 174.062 175.328 -0.444 0.000 1.127 213 H CA -0.568 55.349 56.048 -0.220 0.000 1.238 213 H CB 1.090 30.755 29.762 -0.162 0.000 1.478 213 H HN 0.461 nan 8.280 nan 0.000 0.499 214 F N 2.619 122.601 119.950 0.054 0.000 2.434 214 F HA 0.129 4.656 4.527 -0.000 0.000 0.355 214 F C -0.130 175.684 175.800 0.024 0.000 1.115 214 F CA -0.875 57.143 58.000 0.031 0.000 1.010 214 F CB 1.084 40.111 39.000 0.045 0.000 1.234 214 F HN 0.245 nan 8.300 nan 0.000 0.439 215 L N 5.888 127.169 121.223 0.096 0.000 2.255 215 L HA 0.501 4.841 4.340 -0.000 0.000 0.289 215 L C -0.641 176.287 176.870 0.096 0.000 1.046 215 L CA -0.463 54.415 54.840 0.063 0.000 0.816 215 L CB 0.051 42.094 42.059 -0.027 0.000 1.197 215 L HN 0.321 nan 8.230 nan 0.000 0.427 216 I N 5.032 125.661 120.570 0.098 0.000 2.278 216 I HA 0.173 4.343 4.170 -0.000 0.000 0.296 216 I C 0.884 177.053 176.117 0.086 0.000 1.121 216 I CA 0.093 61.448 61.300 0.091 0.000 1.267 216 I CB -0.373 37.666 38.000 0.065 0.000 1.447 216 I HN 0.766 nan 8.210 nan 0.000 0.509 217 S N 5.096 120.865 115.700 0.115 0.000 2.645 217 S HA 0.348 4.818 4.470 -0.000 0.000 0.266 217 S C 0.559 175.231 174.600 0.120 0.000 1.258 217 S CA -0.501 57.765 58.200 0.110 0.000 0.990 217 S CB 1.146 64.416 63.200 0.118 0.000 0.967 217 S HN 0.759 nan 8.310 nan 0.000 0.556 218 N N -0.543 118.213 118.700 0.093 0.000 2.184 218 N HA 0.147 4.887 4.740 -0.000 0.000 0.234 218 N C 0.073 175.630 175.510 0.078 0.000 1.282 218 N CA -0.351 52.746 53.050 0.078 0.000 0.877 218 N CB 0.060 38.571 38.487 0.040 0.000 1.184 218 N HN 0.654 nan 8.380 nan 0.000 0.510 219 N N 0.082 118.832 118.700 0.082 0.000 2.082 219 N HA 0.000 4.740 4.740 -0.000 0.000 0.228 219 N C 0.748 176.284 175.510 0.042 0.000 1.341 219 N CA -0.115 52.976 53.050 0.067 0.000 0.873 219 N CB 0.199 38.724 38.487 0.062 0.000 1.137 219 N HN 0.138 nan 8.380 nan 0.000 0.505 220 E N 1.079 121.278 120.200 -0.001 0.000 2.110 220 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 220 E C 1.182 177.726 176.600 -0.093 0.000 0.988 220 E CA 1.290 57.610 56.400 -0.133 0.000 0.804 220 E CB 0.104 29.510 29.700 -0.489 0.000 0.745 220 E HN 0.302 nan 8.360 nan 0.000 0.458 221 E N -0.329 119.870 120.200 -0.002 0.000 2.208 221 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 221 E C 1.241 177.876 176.600 0.060 0.000 0.988 221 E CA 0.943 57.380 56.400 0.061 0.000 0.828 221 E CB -0.358 29.425 29.700 0.139 0.000 0.763 221 E HN 0.417 nan 8.360 nan 0.000 0.478 231 P HA 0.020 nan 4.420 nan 0.000 0.275 231 P C 0.015 177.215 177.300 -0.168 0.000 1.239 231 P CA 0.241 63.211 63.100 -0.217 0.000 0.820 231 P CB 0.494 32.074 31.700 -0.200 0.000 0.909 232 E N -0.545 119.583 120.200 -0.120 0.000 2.476 232 E HA -0.050 4.300 4.350 -0.000 0.000 0.199 232 E C 0.864 177.399 176.600 -0.108 0.000 1.021 232 E CA 0.093 56.448 56.400 -0.076 0.000 0.907 232 E CB 0.141 29.822 29.700 -0.032 0.000 0.974 232 E HN 0.532 nan 8.360 nan 0.000 0.489 233 E N 0.585 120.659 120.200 -0.211 0.000 2.451 233 E HA 0.055 4.405 4.350 -0.000 0.000 0.194 233 E C -0.261 176.219 176.600 -0.200 0.000 1.027 233 E CA 0.023 56.264 56.400 -0.265 0.000 0.914 233 E CB 0.097 29.512 29.700 -0.476 0.000 1.054 233 E HN -0.123 nan 8.360 nan 0.000 0.461 234 T N 0.940 115.421 114.554 -0.120 0.000 2.814 234 T HA 0.182 4.532 4.350 -0.000 0.000 0.297 234 T C 1.083 175.756 174.700 -0.045 0.000 0.956 234 T CA -0.300 61.770 62.100 -0.049 0.000 1.123 234 T CB 2.157 70.964 68.868 -0.101 0.000 0.902 234 T HN -0.086 nan 8.240 nan 0.000 0.528 235 V N 2.146 122.031 119.914 -0.048 0.000 3.048 235 V HA 0.197 4.317 4.120 -0.000 0.000 0.241 235 V C 0.792 176.852 176.094 -0.056 0.000 1.129 235 V CA 0.866 63.128 62.300 -0.063 0.000 1.128 235 V CB 0.269 32.029 31.823 -0.105 0.000 0.849 235 V HN 0.790 nan 8.190 nan 0.000 0.475 236 E N -0.936 119.236 120.200 -0.047 0.000 2.312 236 E HA 0.432 4.782 4.350 -0.000 0.000 0.267 236 E C -1.893 174.727 176.600 0.033 0.000 0.894 236 E CA -0.694 55.709 56.400 0.004 0.000 0.773 236 E CB 2.756 32.489 29.700 0.054 0.000 1.241 236 E HN 0.151 nan 8.360 nan 0.000 0.432 237 Y N 2.413 122.635 120.300 -0.129 0.000 2.402 237 Y HA 0.311 4.861 4.550 -0.000 0.000 0.325 237 Y C -1.715 174.101 175.900 -0.140 0.000 1.009 237 Y CA -1.119 56.864 58.100 -0.196 0.000 1.278 237 Y CB 0.677 38.868 38.460 -0.448 0.000 1.105 237 Y HN 0.402 nan 8.280 nan 0.000 0.476 238 L N 5.960 127.245 121.223 0.103 0.000 2.260 238 L HA 0.825 5.165 4.340 -0.000 0.000 0.289 238 L C -0.376 176.573 176.870 0.130 0.000 1.057 238 L CA -0.238 54.623 54.840 0.034 0.000 0.811 238 L CB 0.461 42.406 42.059 -0.190 0.000 1.184 238 L HN 0.684 nan 8.230 nan 0.000 0.429 239 A N 5.081 128.017 122.820 0.194 0.000 2.331 239 A HA 0.659 4.979 4.320 -0.000 0.000 0.283 239 A C -0.696 176.950 177.584 0.104 0.000 1.142 239 A CA -0.539 51.621 52.037 0.204 0.000 0.812 239 A CB 0.744 19.894 19.000 0.249 0.000 1.074 239 A HN 0.573 nan 8.150 nan 0.000 0.497 240 V N 3.473 123.467 119.914 0.133 0.000 2.293 240 V HA 0.497 4.617 4.120 -0.000 0.000 0.275 240 V C -0.513 175.673 176.094 0.154 0.000 1.021 240 V CA -0.358 62.014 62.300 0.120 0.000 0.815 240 V CB 0.464 32.357 31.823 0.117 0.000 1.025 240 V HN 0.982 nan 8.190 nan 0.000 0.448 244 A N 0.765 123.445 122.820 -0.233 0.000 2.249 244 A HA 0.754 5.074 4.320 -0.000 0.000 0.314 244 A C 0.249 177.843 177.584 0.017 0.000 1.290 244 A CA -0.463 51.538 52.037 -0.061 0.000 0.893 244 A CB 0.282 19.311 19.000 0.048 0.000 1.165 244 A HN 0.802 nan 8.150 nan 0.000 0.530 245 L N 2.308 123.539 121.223 0.013 0.000 2.461 245 L HA 0.246 4.586 4.340 -0.000 0.000 0.272 245 L C 1.856 178.775 176.870 0.082 0.000 1.197 245 L CA 0.448 55.316 54.840 0.046 0.000 0.836 245 L CB 0.487 42.586 42.059 0.067 0.000 1.105 245 L HN 0.853 nan 8.230 nan 0.000 0.477 246 G N 0.553 109.375 108.800 0.037 0.000 2.408 246 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 246 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 246 G C 0.958 175.923 174.900 0.109 0.000 1.150 246 G CA 0.988 46.158 45.100 0.117 0.000 0.776 246 G HN 0.884 nan 8.290 nan 0.000 0.542 247 D N -0.753 119.688 120.400 0.067 0.000 2.457 247 D HA 0.208 4.848 4.640 -0.000 0.000 0.254 247 D C 1.243 177.573 176.300 0.050 0.000 1.097 247 D CA 0.661 54.695 54.000 0.056 0.000 0.870 247 D CB -0.163 40.662 40.800 0.041 0.000 1.253 247 D HN 0.278 nan 8.370 nan 0.000 0.500 252 D N 2.557 122.991 120.400 0.056 0.000 2.441 252 D HA 0.287 4.927 4.640 -0.000 0.000 0.231 252 D C -0.385 175.901 176.300 -0.023 0.000 1.073 252 D CA -0.209 53.842 54.000 0.086 0.000 0.850 252 D CB 0.935 41.807 40.800 0.120 0.000 1.062 252 D HN 0.564 nan 8.370 nan 0.000 0.524 253 E N 3.086 123.128 120.200 -0.264 0.000 2.349 253 E HA 0.017 4.367 4.350 -0.000 0.000 0.201 253 E C -0.312 175.844 176.600 -0.740 0.000 1.087 253 E CA -0.256 55.871 56.400 -0.455 0.000 1.128 253 E CB -0.138 29.341 29.700 -0.368 0.000 1.188 253 E HN 0.491 nan 8.360 nan 0.000 0.445 254 Y N 0.415 120.789 120.300 0.124 0.000 2.672 254 Y HA 0.170 4.720 4.550 -0.000 0.000 0.252 254 Y C 0.501 176.504 175.900 0.172 0.000 1.132 254 Y CA -0.449 57.737 58.100 0.143 0.000 1.228 254 Y CB 1.066 39.569 38.460 0.071 0.000 1.310 254 Y HN 0.088 nan 8.280 nan 0.000 0.549 255 T N -2.780 111.894 114.554 0.201 0.000 2.896 255 T HA 0.561 4.911 4.350 -0.000 0.000 0.297 255 T C -0.924 173.865 174.700 0.149 0.000 1.108 255 T CA -0.946 61.239 62.100 0.143 0.000 1.004 255 T CB 1.917 70.828 68.868 0.071 0.000 1.159 255 T HN -0.138 nan 8.240 nan 0.000 0.499 256 V N 1.700 121.710 119.914 0.161 0.000 2.530 256 V HA 0.506 4.626 4.120 -0.000 0.000 0.282 256 V C 0.432 176.618 176.094 0.153 0.000 1.048 256 V CA -0.063 62.334 62.300 0.161 0.000 0.997 256 V CB 1.100 33.027 31.823 0.174 0.000 0.987 256 V HN 1.114 nan 8.190 nan 0.000 0.477 257 S N 6.193 121.982 115.700 0.149 0.000 2.565 257 S HA 0.598 5.068 4.470 -0.000 0.000 0.274 257 S C -0.390 174.288 174.600 0.130 0.000 1.309 257 S CA -0.476 57.828 58.200 0.172 0.000 1.043 257 S CB 0.340 63.694 63.200 0.256 0.000 0.939 257 S HN 0.614 nan 8.310 nan 0.000 0.504 258 I N 3.241 123.870 120.570 0.097 0.000 2.410 258 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 258 I C -0.241 175.822 176.117 -0.090 0.000 1.009 258 I CA -0.529 60.775 61.300 0.006 0.000 1.111 258 I CB 1.478 39.497 38.000 0.032 0.000 1.262 258 I HN 0.549 nan 8.210 nan 0.000 0.443 259 C N 6.019 125.169 119.300 -0.250 0.000 2.464 259 C HA 0.508 4.968 4.460 -0.000 0.000 0.370 259 C C 1.628 176.499 174.990 -0.199 0.000 1.267 259 C CA -0.249 58.501 59.018 -0.448 0.000 1.781 259 C CB -0.261 27.017 27.740 -0.771 0.000 2.431 259 C HN 0.946 nan 8.230 nan 0.000 0.556 260 A N 5.038 127.793 122.820 -0.109 0.000 2.072 260 A HA 0.225 4.545 4.320 -0.000 0.000 0.216 260 A C 0.753 178.385 177.584 0.080 0.000 1.156 260 A CA 0.946 52.991 52.037 0.015 0.000 0.701 260 A CB 0.001 18.998 19.000 -0.005 0.000 0.816 260 A HN 0.909 nan 8.150 nan 0.000 0.458 261 K N -0.737 119.697 120.400 0.057 0.000 2.703 261 K HA 0.358 4.678 4.320 -0.000 0.000 0.285 261 K C -2.506 174.103 176.600 0.015 0.000 1.014 261 K CA -0.142 56.171 56.287 0.044 0.000 0.858 261 K CB 0.913 33.385 32.500 -0.046 0.000 1.467 261 K HN 0.161 nan 8.250 nan 0.000 0.383 262 D N 0.043 120.453 120.400 0.015 0.000 2.812 262 D HA 0.207 4.847 4.640 -0.000 0.000 0.318 262 D C 0.689 176.986 176.300 -0.006 0.000 1.234 262 D CA 0.015 54.049 54.000 0.058 0.000 0.989 262 D CB 0.547 41.466 40.800 0.197 0.000 1.442 262 D HN 0.455 nan 8.370 nan 0.000 0.537 263 S N -0.432 115.282 115.700 0.024 0.000 2.413 263 S HA -0.279 4.191 4.470 -0.000 0.000 0.237 263 S C 1.702 176.278 174.600 -0.040 0.000 1.044 263 S CA 1.901 60.102 58.200 0.001 0.000 1.024 263 S CB -1.141 62.083 63.200 0.040 0.000 0.829 263 S HN 0.696 nan 8.310 nan 0.000 0.475 264 S N 0.778 116.435 115.700 -0.071 0.000 2.562 264 S HA 0.500 4.970 4.470 -0.000 0.000 0.221 264 S C 1.105 175.597 174.600 -0.180 0.000 0.975 264 S CA 0.163 58.288 58.200 -0.125 0.000 0.918 264 S CB -0.694 62.414 63.200 -0.153 0.000 0.772 264 S HN 1.619 nan 8.310 nan 0.000 0.531 265 G N 0.903 109.593 108.800 -0.183 0.000 2.525 265 G HA2 0.061 4.021 3.960 -0.000 0.000 0.685 265 G HA3 0.061 4.021 3.960 -0.000 0.000 0.685 265 G C -3.391 171.341 174.900 -0.280 0.000 1.290 265 G CA -0.913 44.069 45.100 -0.195 0.000 0.915 265 G HN 0.229 nan 8.290 nan 0.000 0.548 266 P HA 0.302 nan 4.420 nan 0.000 0.265 266 P C -0.195 176.928 177.300 -0.296 0.000 1.187 266 P CA 0.241 63.226 63.100 -0.191 0.000 0.766 266 P CB 0.107 31.715 31.700 -0.154 0.000 0.820 267 Y N 0.489 120.766 120.300 -0.038 0.000 2.281 267 Y HA 0.067 4.617 4.550 -0.000 0.000 0.337 267 Y C 1.772 177.722 175.900 0.082 0.000 1.304 267 Y CA 0.158 58.274 58.100 0.028 0.000 1.465 267 Y CB 0.167 38.644 38.460 0.028 0.000 1.350 267 Y HN 0.400 nan 8.280 nan 0.000 0.575 268 H N 2.047 121.260 119.070 0.238 0.000 3.094 268 H HA -0.151 4.405 4.556 -0.000 0.000 0.320 268 H C 0.305 175.776 175.328 0.237 0.000 1.000 268 H CA 0.834 56.994 56.048 0.187 0.000 1.413 268 H CB 0.299 30.166 29.762 0.176 0.000 1.405 268 H HN 0.937 nan 8.280 nan 0.000 0.586 269 Y N 4.302 124.425 120.300 -0.295 0.000 2.176 269 Y HA -0.169 4.381 4.550 -0.000 0.000 0.291 269 Y C 2.296 178.167 175.900 -0.048 0.000 1.122 269 Y CA 0.982 58.999 58.100 -0.137 0.000 1.128 269 Y CB -0.008 38.350 38.460 -0.169 0.000 1.005 269 Y HN 0.766 nan 8.280 nan 0.000 0.509 270 A N 0.623 123.361 122.820 -0.137 0.000 1.873 270 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 270 A C 2.069 179.743 177.584 0.150 0.000 1.193 270 A CA 2.016 54.032 52.037 -0.036 0.000 0.629 270 A CB -1.324 17.739 19.000 0.105 0.000 0.826 270 A HN 0.567 nan 8.150 nan 0.000 0.447 271 L N -0.044 121.420 121.223 0.401 0.000 2.083 271 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 271 L C 2.496 179.492 176.870 0.210 0.000 1.083 271 L CA 2.477 57.496 54.840 0.298 0.000 0.752 271 L CB -0.630 41.599 42.059 0.283 0.000 0.899 271 L HN 0.532 nan 8.230 nan 0.000 0.433 272 R N -0.667 119.949 120.500 0.192 0.000 2.075 272 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 272 R C 2.101 178.452 176.300 0.085 0.000 1.126 272 R CA 0.981 57.156 56.100 0.124 0.000 0.963 272 R CB -0.102 30.298 30.300 0.167 0.000 0.858 272 R HN 0.262 nan 8.270 nan 0.000 0.435 273 K N 0.192 120.633 120.400 0.069 0.000 2.113 273 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 273 K C 1.986 178.618 176.600 0.053 0.000 1.047 273 K CA 1.656 57.948 56.287 0.009 0.000 0.928 273 K CB -0.725 31.711 32.500 -0.107 0.000 0.716 273 K HN 0.549 nan 8.250 nan 0.000 0.446 274 H N 0.727 119.788 119.070 -0.014 0.000 2.293 274 H HA -0.051 4.505 4.556 -0.000 0.000 0.300 274 H C 2.239 177.560 175.328 -0.011 0.000 1.082 274 H CA 1.380 57.430 56.048 0.004 0.000 1.308 274 H CB 0.067 29.862 29.762 0.056 0.000 1.375 274 H HN 0.042 nan 8.280 nan 0.000 0.495 275 L N 0.236 121.413 121.223 -0.078 0.000 2.079 275 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 275 L C 2.782 179.518 176.870 -0.224 0.000 1.081 275 L CA 0.743 55.477 54.840 -0.177 0.000 0.752 275 L CB -0.277 41.698 42.059 -0.141 0.000 0.896 275 L HN 0.155 nan 8.230 nan 0.000 0.433 276 V N -0.730 119.053 119.914 -0.218 0.000 2.307 276 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 276 V C 2.563 178.435 176.094 -0.369 0.000 1.045 276 V CA 1.544 63.600 62.300 -0.407 0.000 1.024 276 V CB -0.407 31.262 31.823 -0.256 0.000 0.651 276 V HN 0.386 nan 8.190 nan 0.000 0.449 277 E N 0.198 120.283 120.200 -0.193 0.000 2.058 277 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 277 E C 2.200 178.704 176.600 -0.159 0.000 0.997 277 E CA 1.235 57.557 56.400 -0.130 0.000 0.801 277 E CB -0.539 29.143 29.700 -0.030 0.000 0.746 277 E HN 0.506 nan 8.360 nan 0.000 0.450 278 L N 0.233 121.331 121.223 -0.209 0.000 2.081 278 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 278 L C 2.397 179.175 176.870 -0.152 0.000 1.080 278 L CA 1.297 56.022 54.840 -0.191 0.000 0.754 278 L CB -0.446 41.464 42.059 -0.249 0.000 0.893 278 L HN 0.087 nan 8.230 nan 0.000 0.433 279 A N 0.056 122.743 122.820 -0.221 0.000 1.872 279 A HA -0.161 4.159 4.320 -0.000 0.000 0.214 279 A C 2.295 179.794 177.584 -0.141 0.000 1.187 279 A CA 1.295 53.218 52.037 -0.191 0.000 0.614 279 A CB -0.243 18.541 19.000 -0.359 0.000 0.826 279 A HN 0.301 nan 8.150 nan 0.000 0.442 280 K N -0.630 119.652 120.400 -0.196 0.000 2.057 280 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 280 K C 2.019 178.517 176.600 -0.171 0.000 1.049 280 K CA 1.717 57.960 56.287 -0.074 0.000 0.931 280 K CB -0.526 31.949 32.500 -0.041 0.000 0.714 280 K HN 0.403 nan 8.250 nan 0.000 0.440 281 T N 1.328 115.778 114.554 -0.174 0.000 2.759 281 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 281 T C 1.335 175.838 174.700 -0.328 0.000 1.042 281 T CA 1.168 63.147 62.100 -0.201 0.000 1.140 281 T CB -0.104 68.700 68.868 -0.107 0.000 0.864 281 T HN 0.266 nan 8.240 nan 0.000 0.455 282 N N -0.342 118.217 118.700 -0.235 0.000 2.214 282 N HA 0.072 4.812 4.740 -0.000 0.000 0.214 282 N C -0.655 174.824 175.510 -0.051 0.000 1.132 282 N CA 0.024 52.989 53.050 -0.142 0.000 0.856 282 N CB 0.339 38.821 38.487 -0.007 0.000 1.020 282 N HN 0.543 nan 8.380 nan 0.000 0.509 283 H N -0.375 118.741 119.070 0.077 0.000 2.820 283 H HA -0.142 4.414 4.556 -0.000 0.000 0.295 283 H C -0.306 175.099 175.328 0.129 0.000 1.187 283 H CA 0.307 56.412 56.048 0.095 0.000 1.144 283 H CB -1.774 28.039 29.762 0.085 0.000 1.354 283 H HN 0.294 nan 8.280 nan 0.000 0.395 284 I N 1.585 122.266 120.570 0.186 0.000 2.441 284 I HA 0.034 4.204 4.170 -0.000 0.000 0.287 284 I C 0.798 176.929 176.117 0.024 0.000 1.049 284 I CA -0.183 61.227 61.300 0.183 0.000 1.381 284 I CB 0.700 38.817 38.000 0.196 0.000 1.409 284 I HN 0.150 nan 8.210 nan 0.000 0.523 285 E N 6.837 126.755 120.200 -0.471 0.000 2.265 285 E HA 0.088 4.438 4.350 -0.000 0.000 0.272 285 E C -1.056 175.475 176.600 -0.115 0.000 1.067 285 E CA 0.171 56.348 56.400 -0.372 0.000 0.900 285 E CB 0.592 29.886 29.700 -0.677 0.000 1.017 285 E HN 0.424 nan 8.360 nan 0.000 0.431 286 Y N 0.397 120.637 120.300 -0.101 0.000 2.605 286 Y HA 0.735 5.285 4.550 -0.000 0.000 0.343 286 Y C -0.828 175.073 175.900 0.002 0.000 1.036 286 Y CA -1.623 56.458 58.100 -0.031 0.000 1.065 286 Y CB 1.427 39.879 38.460 -0.013 0.000 1.288 286 Y HN 0.112 nan 8.280 nan 0.000 0.481 287 K N 1.424 121.852 120.400 0.047 0.000 2.482 287 K HA 0.655 4.975 4.320 -0.000 0.000 0.251 287 K C -2.045 174.634 176.600 0.132 0.000 0.936 287 K CA -0.647 55.630 56.287 -0.017 0.000 0.791 287 K CB 2.195 34.712 32.500 0.028 0.000 1.213 287 K HN 0.710 nan 8.250 nan 0.000 0.428 288 V N 4.130 124.117 119.914 0.121 0.000 2.432 288 V HA 0.383 4.503 4.120 -0.000 0.000 0.275 288 V C -0.469 175.665 176.094 0.068 0.000 1.043 288 V CA -0.361 62.017 62.300 0.130 0.000 0.925 288 V CB 1.303 33.218 31.823 0.152 0.000 0.985 288 V HN 0.740 nan 8.190 nan 0.000 0.466 289 D N 3.625 124.045 120.400 0.034 0.000 2.527 289 D HA 0.560 5.200 4.640 -0.000 0.000 0.233 289 D C -0.677 175.573 176.300 -0.083 0.000 1.063 289 D CA -0.323 53.699 54.000 0.036 0.000 0.880 289 D CB 2.828 43.748 40.800 0.201 0.000 1.457 289 D HN 0.306 nan 8.370 nan 0.000 0.475 290 I N 2.465 123.031 120.570 -0.006 0.000 2.355 290 I HA 0.146 4.316 4.170 -0.000 0.000 0.288 290 I C -0.704 175.479 176.117 0.109 0.000 0.999 290 I CA -0.805 60.471 61.300 -0.040 0.000 1.163 290 I CB 0.765 38.749 38.000 -0.026 0.000 1.316 290 I HN 0.120 nan 8.210 nan 0.000 0.454 291 Y N 7.719 128.012 120.300 -0.012 0.000 2.556 291 Y HA 0.279 4.829 4.550 -0.000 0.000 0.352 291 Y C -1.678 174.141 175.900 -0.137 0.000 1.006 291 Y CA -3.297 54.772 58.100 -0.052 0.000 1.277 291 Y CB -0.212 38.261 38.460 0.021 0.000 1.136 291 Y HN 0.452 nan 8.280 nan 0.000 0.523 292 P HA -0.073 nan 4.420 nan 0.000 0.226 292 P C 0.281 177.364 177.300 -0.361 0.000 1.153 292 P CA 1.579 64.462 63.100 -0.362 0.000 0.777 292 P CB 0.124 31.444 31.700 -0.632 0.000 0.794 293 Y N -3.421 116.938 120.300 0.099 0.000 2.581 293 Y HA 0.223 4.773 4.550 -0.000 0.000 0.271 293 Y C 2.151 178.100 175.900 0.082 0.000 1.100 293 Y CA -0.618 57.521 58.100 0.065 0.000 1.281 293 Y CB -1.120 37.359 38.460 0.033 0.000 1.237 293 Y HN -0.213 nan 8.280 nan 0.000 0.514 294 Y N 1.999 122.439 120.300 0.234 0.000 2.757 294 Y HA 0.449 4.999 4.550 -0.000 0.000 0.344 294 Y C 0.799 176.814 175.900 0.191 0.000 1.263 294 Y CA -0.374 57.859 58.100 0.222 0.000 1.493 294 Y CB -0.503 38.143 38.460 0.311 0.000 1.342 294 Y HN 0.185 nan 8.280 nan 0.000 0.627 304 A N -0.107 122.735 122.820 0.036 0.000 1.908 304 A HA 0.205 4.525 4.320 -0.000 0.000 0.218 304 A C 1.937 179.471 177.584 -0.082 0.000 1.181 304 A CA 2.190 54.185 52.037 -0.070 0.000 0.627 304 A CB 0.050 19.006 19.000 -0.072 0.000 0.818 304 A HN 1.659 nan 8.150 nan 0.000 0.445 305 G N -2.010 106.731 108.800 -0.099 0.000 3.993 305 G HA2 0.464 4.423 3.960 -0.000 0.000 0.294 305 G HA3 0.464 4.423 3.960 -0.000 0.000 0.294 305 G C -0.283 174.505 174.900 -0.187 0.000 1.043 305 G CA -0.454 44.560 45.100 -0.143 0.000 0.839 305 G HN 0.214 nan 8.290 nan 0.000 0.516 306 F N 0.627 120.611 119.950 0.057 0.000 2.404 306 F HA 0.246 4.773 4.527 -0.000 0.000 0.345 306 F C 0.741 176.597 175.800 0.093 0.000 1.110 306 F CA -0.944 57.104 58.000 0.079 0.000 1.130 306 F CB 1.656 40.724 39.000 0.114 0.000 1.129 306 F HN -0.044 nan 8.300 nan 0.000 0.500 307 D N 3.786 124.345 120.400 0.265 0.000 2.826 307 D HA 0.102 4.742 4.640 -0.000 0.000 0.229 307 D C -0.629 175.756 176.300 0.143 0.000 1.091 307 D CA 0.410 54.504 54.000 0.156 0.000 1.061 307 D CB -0.295 40.570 40.800 0.108 0.000 1.155 307 D HN 0.070 nan 8.370 nan 0.000 0.450 308 V N 0.996 121.025 119.914 0.191 0.000 3.040 308 V HA 0.322 4.442 4.120 -0.000 0.000 0.312 308 V C 0.112 176.305 176.094 0.165 0.000 1.115 308 V CA -1.073 61.310 62.300 0.139 0.000 0.998 308 V CB 2.647 34.548 31.823 0.131 0.000 1.042 308 V HN -0.044 nan 8.190 nan 0.000 0.433 309 K N 1.815 122.239 120.400 0.040 0.000 2.262 309 K HA 0.494 4.814 4.320 -0.000 0.000 0.282 309 K C -1.107 175.555 176.600 0.103 0.000 1.066 309 K CA -0.449 55.820 56.287 -0.031 0.000 0.901 309 K CB 0.442 32.760 32.500 -0.303 0.000 1.089 309 K HN 0.621 nan 8.250 nan 0.000 0.476 310 H N 0.699 119.834 119.070 0.108 0.000 2.467 310 H HA 0.572 5.128 4.556 -0.000 0.000 0.331 310 H C -0.445 175.052 175.328 0.282 0.000 1.120 310 H CA -0.185 55.978 56.048 0.193 0.000 1.270 310 H CB 1.717 31.586 29.762 0.178 0.000 1.466 310 H HN 0.732 nan 8.280 nan 0.000 0.504 311 A N 2.631 125.600 122.820 0.249 0.000 2.594 311 A HA 0.660 4.980 4.320 -0.000 0.000 0.291 311 A C -1.727 175.682 177.584 -0.292 0.000 1.105 311 A CA -0.718 51.298 52.037 -0.036 0.000 0.694 311 A CB 1.583 20.524 19.000 -0.098 0.000 1.291 311 A HN 0.613 nan 8.150 nan 0.000 0.410 312 L N 2.081 122.947 121.223 -0.594 0.000 2.476 312 L HA 0.746 5.086 4.340 -0.000 0.000 0.269 312 L C -1.381 175.320 176.870 -0.283 0.000 0.965 312 L CA -0.665 53.893 54.840 -0.471 0.000 0.845 312 L CB 1.436 43.017 42.059 -0.797 0.000 1.259 312 L HN 0.915 nan 8.230 nan 0.000 0.403 313 I N 1.049 121.556 120.570 -0.104 0.000 3.174 313 I HA 1.042 5.212 4.170 -0.000 0.000 0.313 313 I C -0.496 175.669 176.117 0.080 0.000 1.155 313 I CA -0.623 60.670 61.300 -0.012 0.000 0.977 313 I CB 2.565 40.547 38.000 -0.030 0.000 1.248 313 I HN 0.580 nan 8.210 nan 0.000 0.453 314 G N 1.080 109.951 108.800 0.119 0.000 2.451 314 G HA2 0.607 4.567 3.960 -0.000 0.000 0.292 314 G HA3 0.607 4.567 3.960 -0.000 0.000 0.292 314 G C -1.260 173.704 174.900 0.106 0.000 1.427 314 G CA -0.421 44.745 45.100 0.110 0.000 0.792 314 G HN 1.089 nan 8.290 nan 0.000 0.498 315 A N -0.696 122.174 122.820 0.083 0.000 2.586 315 A HA 0.522 4.842 4.320 -0.000 0.000 0.231 315 A C 1.219 178.835 177.584 0.052 0.000 1.055 315 A CA 0.936 53.015 52.037 0.070 0.000 0.756 315 A CB -0.066 18.962 19.000 0.047 0.000 0.988 315 A HN 2.122 nan 8.150 nan 0.000 0.509 316 G N 1.002 109.830 108.800 0.045 0.000 2.334 316 G HA2 0.440 4.400 3.960 -0.000 0.000 0.261 316 G HA3 0.440 4.400 3.960 -0.000 0.000 0.261 316 G C -0.104 174.785 174.900 -0.020 0.000 1.257 316 G CA -0.304 44.806 45.100 0.016 0.000 0.935 316 G HN 0.667 nan 8.290 nan 0.000 0.480 317 I N 1.996 122.549 120.570 -0.030 0.000 2.493 317 I HA 0.283 4.453 4.170 -0.000 0.000 0.298 317 I C -0.943 175.159 176.117 -0.026 0.000 0.998 317 I CA -0.669 60.613 61.300 -0.030 0.000 1.137 317 I CB 2.217 40.193 38.000 -0.040 0.000 1.310 317 I HN 0.475 nan 8.210 nan 0.000 0.445 318 D N 3.597 123.990 120.400 -0.011 0.000 2.163 318 D HA 0.269 4.909 4.640 -0.000 0.000 0.248 318 D C 0.004 176.311 176.300 0.012 0.000 1.035 318 D CA 0.218 54.220 54.000 0.003 0.000 0.872 318 D CB 1.145 41.950 40.800 0.008 0.000 1.183 318 D HN 0.503 nan 8.370 nan 0.000 0.445 319 S N 1.462 117.174 115.700 0.020 0.000 3.667 319 S HA -0.200 4.270 4.470 -0.000 0.000 0.405 319 S C 0.231 174.824 174.600 -0.012 0.000 0.913 319 S CA 0.562 58.781 58.200 0.031 0.000 1.288 319 S CB -1.367 61.884 63.200 0.085 0.000 0.905 319 S HN 0.554 nan 8.310 nan 0.000 0.550 324 E N 2.419 122.670 120.200 0.084 0.000 2.288 324 E HA 0.813 5.163 4.350 -0.000 0.000 0.268 324 E C -1.168 175.457 176.600 0.043 0.000 0.885 324 E CA -1.336 55.085 56.400 0.035 0.000 0.767 324 E CB 3.768 33.466 29.700 -0.004 0.000 1.220 324 E HN 0.637 nan 8.360 nan 0.000 0.427 325 R N 0.747 121.268 120.500 0.035 0.000 2.680 325 R HA 0.546 4.886 4.340 -0.000 0.000 0.269 325 R C -1.644 174.695 176.300 0.064 0.000 1.026 325 R CA -0.347 55.787 56.100 0.057 0.000 0.889 325 R CB 2.533 32.852 30.300 0.031 0.000 1.241 325 R HN 0.565 nan 8.270 nan 0.000 0.463 326 T N 0.250 114.871 114.554 0.112 0.000 2.853 326 T HA 0.280 4.630 4.350 -0.000 0.000 0.311 326 T C -1.618 173.166 174.700 0.139 0.000 1.307 326 T CA -0.557 61.588 62.100 0.074 0.000 1.019 326 T CB 1.012 69.885 68.868 0.010 0.000 1.264 326 T HN 0.594 nan 8.240 nan 0.000 0.497 327 H N 1.513 120.511 119.070 -0.120 0.000 2.488 327 H HA 0.284 4.840 4.556 -0.000 0.000 0.347 327 H C 1.262 176.519 175.328 -0.118 0.000 1.174 327 H CA 0.292 56.200 56.048 -0.233 0.000 1.307 327 H CB 1.709 31.291 29.762 -0.300 0.000 1.517 327 H HN 0.921 nan 8.280 nan 0.000 0.554 328 E N 0.703 120.466 120.200 -0.728 0.000 2.204 328 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 328 E C 1.601 178.111 176.600 -0.150 0.000 0.990 328 E CA 1.311 57.480 56.400 -0.385 0.000 0.821 328 E CB 0.028 29.479 29.700 -0.415 0.000 0.750 328 E HN 0.526 nan 8.360 nan 0.000 0.477 329 S N 0.441 116.176 115.700 0.057 0.000 2.423 329 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 329 S C 2.137 176.842 174.600 0.174 0.000 1.014 329 S CA 1.013 59.316 58.200 0.172 0.000 0.965 329 S CB -0.114 63.325 63.200 0.398 0.000 0.785 329 S HN 0.275 nan 8.310 nan 0.000 0.495 330 S N 1.417 117.224 115.700 0.178 0.000 2.371 330 S HA 0.005 4.475 4.470 -0.000 0.000 0.224 330 S C 1.874 176.539 174.600 0.109 0.000 1.029 330 S CA 0.953 59.251 58.200 0.163 0.000 0.978 330 S CB -0.540 62.706 63.200 0.078 0.000 0.833 330 S HN 0.499 nan 8.310 nan 0.000 0.466 331 I N 2.531 123.124 120.570 0.038 0.000 2.091 331 I HA -0.182 3.988 4.170 -0.000 0.000 0.239 331 I C 2.904 179.038 176.117 0.028 0.000 1.061 331 I CA 1.684 62.996 61.300 0.020 0.000 1.317 331 I CB -2.139 35.843 38.000 -0.031 0.000 1.031 331 I HN 0.357 nan 8.210 nan 0.000 0.401 332 A N 0.712 123.518 122.820 -0.024 0.000 1.884 332 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 332 A C 2.269 179.827 177.584 -0.045 0.000 1.197 332 A CA 2.032 54.028 52.037 -0.067 0.000 0.637 332 A CB -1.166 17.732 19.000 -0.171 0.000 0.827 332 A HN 0.495 nan 8.150 nan 0.000 0.450 333 H N -0.477 118.649 119.070 0.092 0.000 2.293 333 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 333 H C 2.442 177.832 175.328 0.104 0.000 1.082 333 H CA 1.999 58.110 56.048 0.106 0.000 1.308 333 H CB -1.000 28.836 29.762 0.123 0.000 1.375 333 H HN 0.487 nan 8.280 nan 0.000 0.495 334 T N 1.162 115.841 114.554 0.210 0.000 2.699 334 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 334 T C 1.901 176.691 174.700 0.149 0.000 1.036 334 T CA 1.555 63.748 62.100 0.156 0.000 1.147 334 T CB -0.126 68.814 68.868 0.121 0.000 0.862 334 T HN 0.485 nan 8.240 nan 0.000 0.446 335 E N 0.692 120.972 120.200 0.134 0.000 2.072 335 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 335 E C 2.611 179.316 176.600 0.174 0.000 0.985 335 E CA 0.931 57.420 56.400 0.149 0.000 0.801 335 E CB -0.210 29.570 29.700 0.134 0.000 0.750 335 E HN 0.500 nan 8.360 nan 0.000 0.452 336 A N 1.593 124.501 122.820 0.146 0.000 1.902 336 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 336 A C 2.165 179.875 177.584 0.210 0.000 1.181 336 A CA 0.863 52.991 52.037 0.152 0.000 0.623 336 A CB -0.591 18.490 19.000 0.136 0.000 0.818 336 A HN 0.213 nan 8.150 nan 0.000 0.443 337 L N 0.522 121.856 121.223 0.186 0.000 1.994 337 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 337 L C 2.782 179.770 176.870 0.197 0.000 1.071 337 L CA 2.496 57.431 54.840 0.157 0.000 0.745 337 L CB -0.626 41.501 42.059 0.114 0.000 0.892 337 L HN 0.460 nan 8.230 nan 0.000 0.431 338 V N -2.372 117.670 119.914 0.213 0.000 2.282 338 V HA -0.380 3.740 4.120 -0.000 0.000 0.249 338 V C 2.356 178.622 176.094 0.287 0.000 1.057 338 V CA 2.006 64.465 62.300 0.264 0.000 1.032 338 V CB -1.631 30.343 31.823 0.252 0.000 0.645 338 V HN 0.498 nan 8.190 nan 0.000 0.447 339 Y N 2.022 122.414 120.300 0.154 0.000 2.014 339 Y HA -0.278 4.272 4.550 -0.000 0.000 0.272 339 Y C 2.730 178.684 175.900 0.090 0.000 1.164 339 Y CA 3.030 61.197 58.100 0.112 0.000 1.114 339 Y CB -0.911 37.594 38.460 0.076 0.000 0.961 339 Y HN 0.323 nan 8.280 nan 0.000 0.489 340 A N -0.685 122.283 122.820 0.247 0.000 1.908 340 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 340 A C 2.191 179.796 177.584 0.035 0.000 1.181 340 A CA 1.779 53.886 52.037 0.117 0.000 0.627 340 A CB -1.750 17.328 19.000 0.129 0.000 0.818 340 A HN 0.800 nan 8.150 nan 0.000 0.445 341 Y N 0.878 121.165 120.300 -0.022 0.000 2.151 341 Y HA -0.134 4.416 4.550 -0.000 0.000 0.284 341 Y C 1.064 176.956 175.900 -0.013 0.000 1.166 341 Y CA 1.309 59.388 58.100 -0.035 0.000 1.163 341 Y CB -0.332 38.118 38.460 -0.015 0.000 0.974 341 Y HN 0.145 nan 8.280 nan 0.000 0.511 345 N N -0.114 118.686 118.700 0.166 0.000 2.459 345 N HA 0.553 5.293 4.740 -0.000 0.000 0.288 345 N C -0.442 175.091 175.510 0.039 0.000 1.186 345 N CA -0.861 52.312 53.050 0.205 0.000 0.917 345 N CB 1.053 39.611 38.487 0.119 0.000 1.219 345 N HN 0.506 nan 8.380 nan 0.000 0.525 346 L N 1.152 122.357 121.223 -0.030 0.000 2.483 346 L HA 0.066 4.406 4.340 -0.000 0.000 0.277 346 L C 0.326 177.097 176.870 -0.165 0.000 1.248 346 L CA -0.229 54.498 54.840 -0.187 0.000 0.825 346 L CB 0.042 41.959 42.059 -0.237 0.000 1.096 346 L HN 0.363 nan 8.230 nan 0.000 0.512 347 I N 1.157 121.626 120.570 -0.168 0.000 2.529 347 I HA 0.115 4.285 4.170 -0.000 0.000 0.284 347 I C 1.073 177.138 176.117 -0.086 0.000 1.082 347 I CA 0.148 61.355 61.300 -0.155 0.000 1.406 347 I CB 0.496 38.441 38.000 -0.091 0.000 1.405 347 I HN 0.756 nan 8.210 nan 0.000 0.548 348 E N 0.000 120.157 120.200 -0.071 0.000 2.725 348 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 348 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 348 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 348 E HN 0.000 nan 8.360 nan 0.000 0.440