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 2e74_1_B DATA FIRST_RESID 1 DATA SEQUENCE MATLKKPDLS DPKLRAKLAK GMGHNYYGEP AWPNDLLYVF PVVIMGTFAC DATA SEQUENCE IVALSVLDPA MVGEPADPFA TPLEILPEWY LYPVFQILRS VPNKLLGVLL DATA SEQUENCE MASVPLGLIL VPFIENVNKF QNPFRRPVAT TIFLFGTLVT IWLGIGATFP DATA SEQUENCE LDKTLTLGLF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 A N -0.550 122.282 122.820 0.021 0.000 5.135 2 A HA -0.048 4.272 4.320 0.000 0.000 0.292 2 A C 0.335 177.936 177.584 0.027 0.000 2.079 2 A CA 1.288 53.340 52.037 0.025 0.000 0.716 2 A CB -2.210 16.809 19.000 0.032 0.000 1.208 2 A HN 1.307 nan 8.150 nan 0.000 0.351 3 T N -0.955 113.622 114.554 0.037 0.000 3.578 3 T HA 0.565 4.915 4.350 0.000 0.000 0.343 3 T C -1.308 173.424 174.700 0.053 0.000 1.126 3 T CA 0.229 62.354 62.100 0.041 0.000 1.092 3 T CB 1.165 70.057 68.868 0.039 0.000 1.160 3 T HN 1.564 nan 8.240 nan 0.000 0.469 4 L N 3.102 124.360 121.223 0.058 0.000 2.408 4 L HA 0.791 5.131 4.340 0.000 0.000 0.268 4 L C -0.919 175.998 176.870 0.080 0.000 0.986 4 L CA -0.496 54.390 54.840 0.075 0.000 0.820 4 L CB 1.915 44.018 42.059 0.073 0.000 1.303 4 L HN 0.631 nan 8.230 nan 0.000 0.411 5 K N 4.099 124.563 120.400 0.107 0.000 2.640 5 K HA 0.490 4.810 4.320 0.000 0.000 0.245 5 K C -1.050 175.640 176.600 0.150 0.000 0.962 5 K CA -0.613 55.739 56.287 0.110 0.000 0.896 5 K CB 1.037 33.603 32.500 0.109 0.000 1.147 5 K HN 0.487 nan 8.250 nan 0.000 0.445 6 K N 3.559 124.019 120.400 0.101 0.000 2.219 6 K HA 0.197 4.517 4.320 0.000 0.000 0.258 6 K C -2.263 174.367 176.600 0.050 0.000 1.008 6 K CA -1.714 54.612 56.287 0.064 0.000 0.928 6 K CB 0.198 32.706 32.500 0.013 0.000 0.983 6 K HN 0.449 nan 8.250 nan 0.000 0.484 7 P HA -0.097 nan 4.420 nan 0.000 0.264 7 P C -0.810 176.466 177.300 -0.040 0.000 1.183 7 P CA 0.186 63.223 63.100 -0.105 0.000 0.763 7 P CB 0.346 31.816 31.700 -0.382 0.000 0.807 8 D N 3.047 123.450 120.400 0.005 0.000 2.494 8 D HA 0.072 4.712 4.640 0.000 0.000 0.217 8 D C 0.833 177.110 176.300 -0.038 0.000 1.153 8 D CA -0.063 53.933 54.000 -0.006 0.000 0.954 8 D CB -0.337 40.474 40.800 0.018 0.000 1.034 8 D HN 0.211 nan 8.370 nan 0.000 0.518 9 L N 2.099 123.290 121.223 -0.052 0.000 2.551 9 L HA -0.058 4.282 4.340 0.000 0.000 0.228 9 L C 2.216 179.058 176.870 -0.046 0.000 1.153 9 L CA 0.390 55.194 54.840 -0.061 0.000 0.851 9 L CB -0.208 41.812 42.059 -0.064 0.000 0.959 9 L HN 0.290 nan 8.230 nan 0.000 0.451 10 S N -1.097 114.583 115.700 -0.034 0.000 2.515 10 S HA -0.108 4.362 4.470 0.000 0.000 0.231 10 S C 0.873 175.455 174.600 -0.029 0.000 0.987 10 S CA 0.119 58.304 58.200 -0.026 0.000 0.936 10 S CB -0.183 63.007 63.200 -0.016 0.000 0.766 10 S HN 0.338 nan 8.310 nan 0.000 0.528 11 D N 1.520 121.896 120.400 -0.039 0.000 2.347 11 D HA 0.296 4.936 4.640 0.000 0.000 0.235 11 D C -1.848 174.413 176.300 -0.064 0.000 1.149 11 D CA -2.237 51.736 54.000 -0.046 0.000 0.850 11 D CB 1.775 42.544 40.800 -0.051 0.000 1.061 11 D HN 0.069 nan 8.370 nan 0.000 0.487 12 P HA -0.146 nan 4.420 nan 0.000 0.216 12 P C 1.036 178.291 177.300 -0.075 0.000 1.150 12 P CA 1.356 64.424 63.100 -0.054 0.000 0.843 12 P CB 0.451 32.128 31.700 -0.038 0.000 0.787 13 K N -1.005 119.345 120.400 -0.083 0.000 2.026 13 K HA -0.126 4.194 4.320 0.000 0.000 0.208 13 K C 1.939 178.419 176.600 -0.200 0.000 1.048 13 K CA 0.974 57.195 56.287 -0.109 0.000 0.929 13 K CB -0.987 31.465 32.500 -0.081 0.000 0.713 13 K HN 0.014 nan 8.250 nan 0.000 0.439 14 L N 1.916 122.984 121.223 -0.258 0.000 2.081 14 L HA -0.203 4.137 4.340 0.000 0.000 0.212 14 L C 1.930 178.665 176.870 -0.224 0.000 1.080 14 L CA 1.713 56.343 54.840 -0.350 0.000 0.754 14 L CB -0.385 41.512 42.059 -0.269 0.000 0.893 14 L HN 0.097 nan 8.230 nan 0.000 0.433 15 R N -0.873 119.539 120.500 -0.147 0.000 2.075 15 R HA -0.028 4.313 4.340 0.000 0.000 0.232 15 R C 2.175 178.418 176.300 -0.095 0.000 1.126 15 R CA 1.172 57.209 56.100 -0.106 0.000 0.963 15 R CB -0.612 29.643 30.300 -0.075 0.000 0.858 15 R HN 0.471 nan 8.270 nan 0.000 0.435 16 A N 1.613 124.377 122.820 -0.093 0.000 1.969 16 A HA -0.123 4.197 4.320 0.000 0.000 0.218 16 A C 1.844 179.383 177.584 -0.074 0.000 1.169 16 A CA 1.116 53.111 52.037 -0.069 0.000 0.635 16 A CB -0.106 18.860 19.000 -0.057 0.000 0.810 16 A HN 0.081 nan 8.150 nan 0.000 0.445 17 K N -0.072 120.259 120.400 -0.115 0.000 1.980 17 K HA -0.012 4.308 4.320 0.000 0.000 0.208 17 K C 1.931 178.469 176.600 -0.103 0.000 1.043 17 K CA 1.172 57.394 56.287 -0.109 0.000 0.938 17 K CB -0.893 31.499 32.500 -0.179 0.000 0.724 17 K HN 0.488 nan 8.250 nan 0.000 0.438 18 L N 1.186 122.319 121.223 -0.149 0.000 2.054 18 L HA -0.308 4.032 4.340 0.000 0.000 0.220 18 L C 2.669 179.507 176.870 -0.055 0.000 1.081 18 L CA 1.751 56.511 54.840 -0.133 0.000 0.780 18 L CB -0.862 41.123 42.059 -0.123 0.000 0.893 18 L HN 0.222 nan 8.230 nan 0.000 0.438 19 A N 0.569 123.359 122.820 -0.050 0.000 1.908 19 A HA -0.224 4.096 4.320 0.000 0.000 0.218 19 A C 2.071 179.647 177.584 -0.014 0.000 1.181 19 A CA 2.113 54.134 52.037 -0.027 0.000 0.627 19 A CB -0.420 18.563 19.000 -0.030 0.000 0.818 19 A HN 0.578 nan 8.150 nan 0.000 0.445 20 K N -1.246 119.145 120.400 -0.014 0.000 2.437 20 K HA 0.391 4.711 4.320 0.000 0.000 0.198 20 K C 0.629 177.240 176.600 0.019 0.000 1.024 20 K CA 0.425 56.713 56.287 0.001 0.000 1.148 20 K CB -0.059 32.442 32.500 0.002 0.000 0.860 20 K HN 0.793 nan 8.250 nan 0.000 0.515 21 G N 2.376 111.191 108.800 0.025 0.000 2.356 21 G HA2 -0.221 3.739 3.960 0.000 0.000 0.233 21 G HA3 -0.221 3.739 3.960 0.000 0.000 0.233 21 G C -0.175 174.800 174.900 0.124 0.000 1.105 21 G CA 0.117 45.267 45.100 0.082 0.000 0.861 21 G HN 0.406 nan 8.290 nan 0.000 0.493 22 M N -0.664 118.951 119.600 0.026 0.000 5.841 22 M HA 0.392 4.872 4.480 0.000 0.000 0.685 22 M C 0.326 176.612 176.300 -0.025 0.000 2.477 22 M CA 0.565 55.894 55.300 0.048 0.000 0.208 22 M CB -0.151 32.483 32.600 0.057 0.000 1.653 22 M HN 0.786 nan 8.290 nan 0.000 0.730 23 G N -0.384 108.289 108.800 -0.211 0.000 4.238 23 G HA2 0.227 4.187 3.960 0.000 0.000 0.292 23 G HA3 0.227 4.187 3.960 0.000 0.000 0.292 23 G C 0.322 175.305 174.900 0.138 0.000 1.036 23 G CA -0.149 44.931 45.100 -0.032 0.000 0.812 23 G HN 0.674 nan 8.290 nan 0.000 0.489 24 H N 0.818 120.012 119.070 0.206 0.000 2.556 24 H HA -0.014 4.543 4.556 0.000 0.000 0.268 24 H C 1.517 176.686 175.328 -0.266 0.000 0.996 24 H CA 0.977 57.028 56.048 0.005 0.000 1.157 24 H CB 0.262 30.032 29.762 0.013 0.000 1.355 24 H HN 0.674 nan 8.280 nan 0.000 0.597 25 N N -0.652 118.068 118.700 0.034 0.000 2.268 25 N HA -0.045 4.696 4.740 0.000 0.000 0.204 25 N C 0.242 175.660 175.510 -0.152 0.000 1.124 25 N CA -0.084 52.897 53.050 -0.115 0.000 0.838 25 N CB 0.065 38.476 38.487 -0.127 0.000 0.994 25 N HN 0.166 nan 8.380 nan 0.000 0.489 26 Y N 0.512 120.777 120.300 -0.059 0.000 2.478 26 Y HA 0.159 4.709 4.550 0.000 0.000 0.261 26 Y C 0.078 176.048 175.900 0.117 0.000 1.127 26 Y CA -0.357 57.770 58.100 0.045 0.000 1.288 26 Y CB 0.128 38.644 38.460 0.094 0.000 1.084 26 Y HN 0.189 nan 8.280 nan 0.000 0.530 27 Y N -2.005 118.404 120.300 0.181 0.000 2.576 27 Y HA 0.885 5.435 4.550 0.000 0.000 0.346 27 Y C 0.212 176.173 175.900 0.103 0.000 1.018 27 Y CA -1.256 56.917 58.100 0.123 0.000 1.050 27 Y CB 1.507 40.035 38.460 0.113 0.000 1.280 27 Y HN 0.000 nan 8.280 nan 0.000 0.474 28 G N 1.348 110.257 108.800 0.182 0.000 2.236 28 G HA2 0.124 4.084 3.960 0.000 0.000 0.231 28 G HA3 0.124 4.084 3.960 0.000 0.000 0.231 28 G C -1.500 173.449 174.900 0.081 0.000 1.334 28 G CA -0.451 44.705 45.100 0.093 0.000 1.137 28 G HN 1.166 nan 8.290 nan 0.000 0.482 29 E N 1.171 121.400 120.200 0.048 0.000 2.319 29 E HA 0.611 4.962 4.350 0.000 0.000 0.268 29 E C -2.404 174.215 176.600 0.032 0.000 1.050 29 E CA -1.636 54.792 56.400 0.046 0.000 0.878 29 E CB 1.461 31.187 29.700 0.044 0.000 1.066 29 E HN 0.370 nan 8.360 nan 0.000 0.406 30 P HA 0.051 nan 4.420 nan 0.000 0.276 30 P C -0.078 177.239 177.300 0.029 0.000 1.243 30 P CA -0.136 62.989 63.100 0.041 0.000 0.768 30 P CB 1.526 33.264 31.700 0.063 0.000 0.856 31 A N 4.443 127.273 122.820 0.016 0.000 1.933 31 A HA -0.136 4.184 4.320 0.000 0.000 0.218 31 A C 1.736 179.322 177.584 0.002 0.000 1.175 31 A CA 0.649 52.676 52.037 -0.018 0.000 0.628 31 A CB -1.224 17.755 19.000 -0.036 0.000 0.814 31 A HN 0.758 nan 8.150 nan 0.000 0.444 32 W N 1.327 122.538 121.300 -0.149 0.000 1.092 32 W HA -0.100 4.560 4.660 0.000 0.000 0.262 32 W C -1.225 175.183 176.519 -0.185 0.000 0.661 32 W CA 1.008 58.246 57.345 -0.178 0.000 0.895 32 W CB -0.831 28.550 29.460 -0.131 0.000 1.007 32 W HN 0.168 nan 8.180 nan 0.000 0.562 33 P HA -0.238 nan 4.420 nan 0.000 0.216 33 P C 1.060 178.001 177.300 -0.597 0.000 1.154 33 P CA 2.385 64.809 63.100 -1.126 0.000 0.865 33 P CB -0.572 30.806 31.700 -0.537 0.000 0.789 34 N N -0.676 117.923 118.700 -0.170 0.000 2.104 34 N HA -0.162 4.578 4.740 0.000 0.000 0.190 34 N C 1.135 176.649 175.510 0.007 0.000 1.024 34 N CA 1.417 54.489 53.050 0.036 0.000 0.853 34 N CB -0.187 38.316 38.487 0.028 0.000 1.008 34 N HN 0.205 nan 8.380 nan 0.000 0.424 35 D N 0.083 120.404 120.400 -0.133 0.000 3.161 35 D HA 0.178 4.818 4.640 0.000 0.000 0.287 35 D C 2.163 178.237 176.300 -0.377 0.000 1.343 35 D CA -0.118 53.816 54.000 -0.111 0.000 1.070 35 D CB -0.347 40.427 40.800 -0.043 0.000 1.188 35 D HN -0.075 nan 8.370 nan 0.000 0.409 36 L N 0.557 121.348 121.223 -0.719 0.000 2.011 36 L HA -0.240 4.100 4.340 0.000 0.000 0.225 36 L C 2.336 178.836 176.870 -0.617 0.000 1.084 36 L CA 1.248 55.550 54.840 -0.896 0.000 0.791 36 L CB -0.417 41.382 42.059 -0.434 0.000 0.898 36 L HN 0.133 nan 8.230 nan 0.000 0.440 37 L N -2.251 118.446 121.223 -0.877 0.000 2.341 37 L HA -0.098 4.243 4.340 0.000 0.000 0.214 37 L C 1.657 178.082 176.870 -0.742 0.000 1.115 37 L CA 1.460 55.714 54.840 -0.977 0.000 0.820 37 L CB -0.104 40.994 42.059 -1.602 0.000 0.944 37 L HN 0.182 nan 8.230 nan 0.000 0.452 38 Y N -2.913 117.265 120.300 -0.203 0.000 2.638 38 Y HA 0.166 4.716 4.550 0.000 0.000 0.275 38 Y C 2.058 177.956 175.900 -0.004 0.000 1.122 38 Y CA 0.567 58.609 58.100 -0.097 0.000 1.266 38 Y CB 0.009 38.404 38.460 -0.108 0.000 1.317 38 Y HN -0.037 nan 8.280 nan 0.000 0.501 39 V N -2.577 117.448 119.914 0.185 0.000 3.174 39 V HA -0.013 4.107 4.120 0.000 0.000 0.254 39 V C 1.665 177.907 176.094 0.248 0.000 1.120 39 V CA 0.691 63.110 62.300 0.198 0.000 1.114 39 V CB -0.639 31.287 31.823 0.171 0.000 0.756 39 V HN 0.145 nan 8.190 nan 0.000 0.467 40 F N 1.663 121.600 119.950 -0.023 0.000 2.075 40 F HA 0.110 4.637 4.527 0.000 0.000 0.297 40 F C 0.225 176.018 175.800 -0.013 0.000 1.113 40 F CA 1.816 59.804 58.000 -0.020 0.000 1.218 40 F CB -2.284 36.696 39.000 -0.033 0.000 0.984 40 F HN 0.291 nan 8.300 nan 0.000 0.472 41 P HA -0.150 nan 4.420 nan 0.000 0.216 41 P C 2.107 179.446 177.300 0.065 0.000 1.153 41 P CA 1.517 64.667 63.100 0.084 0.000 0.858 41 P CB -0.060 31.675 31.700 0.058 0.000 0.789 42 V N -0.448 119.511 119.914 0.075 0.000 2.287 42 V HA -0.218 3.902 4.120 0.000 0.000 0.248 42 V C 2.459 178.574 176.094 0.035 0.000 1.053 42 V CA 1.886 64.219 62.300 0.056 0.000 1.027 42 V CB -1.254 30.604 31.823 0.060 0.000 0.646 42 V HN -0.020 nan 8.190 nan 0.000 0.447 43 V N -0.456 119.466 119.914 0.013 0.000 2.427 43 V HA -0.219 3.902 4.120 0.000 0.000 0.248 43 V C 2.129 178.216 176.094 -0.011 0.000 1.051 43 V CA 1.963 64.246 62.300 -0.027 0.000 1.048 43 V CB -0.426 31.329 31.823 -0.114 0.000 0.666 43 V HN 0.432 nan 8.190 nan 0.000 0.456 44 I N -0.652 119.918 120.570 -0.001 0.000 2.163 44 I HA -0.298 3.872 4.170 0.000 0.000 0.240 44 I C 2.523 178.680 176.117 0.067 0.000 1.081 44 I CA 1.915 63.226 61.300 0.019 0.000 1.353 44 I CB -0.288 37.718 38.000 0.010 0.000 1.054 44 I HN 0.242 nan 8.210 nan 0.000 0.407 45 M N 0.256 119.895 119.600 0.064 0.000 2.108 45 M HA -0.153 4.328 4.480 0.000 0.000 0.261 45 M C 2.355 178.736 176.300 0.136 0.000 1.066 45 M CA 2.083 57.450 55.300 0.112 0.000 1.107 45 M CB -0.926 31.721 32.600 0.078 0.000 1.356 45 M HN 0.395 nan 8.290 nan 0.000 0.406 46 G N -0.333 108.515 108.800 0.079 0.000 2.446 46 G HA2 -0.209 3.752 3.960 0.000 0.000 0.217 46 G HA3 -0.209 3.752 3.960 0.000 0.000 0.217 46 G C 1.469 176.405 174.900 0.060 0.000 1.168 46 G CA 1.566 46.700 45.100 0.057 0.000 0.771 46 G HN 0.376 nan 8.290 nan 0.000 0.551 47 T N 0.664 115.258 114.554 0.066 0.000 2.720 47 T HA -0.153 4.198 4.350 0.000 0.000 0.268 47 T C 1.942 176.705 174.700 0.105 0.000 1.037 47 T CA 1.310 63.449 62.100 0.065 0.000 1.144 47 T CB -0.292 68.612 68.868 0.061 0.000 0.864 47 T HN 0.231 nan 8.240 nan 0.000 0.444 48 F N 2.005 121.951 119.950 -0.006 0.000 2.113 48 F HA 0.083 4.610 4.527 0.000 0.000 0.297 48 F C 2.445 178.244 175.800 -0.001 0.000 1.103 48 F CA 0.839 58.838 58.000 -0.002 0.000 1.248 48 F CB -0.744 38.257 39.000 0.001 0.000 0.999 48 F HN 0.134 nan 8.300 nan 0.000 0.475 49 A N -0.555 122.287 122.820 0.037 0.000 1.908 49 A HA -0.227 4.093 4.320 0.000 0.000 0.218 49 A C 2.362 179.876 177.584 -0.117 0.000 1.181 49 A CA 1.870 53.872 52.037 -0.058 0.000 0.627 49 A CB -1.677 17.346 19.000 0.039 0.000 0.818 49 A HN 0.564 nan 8.150 nan 0.000 0.445 50 C N -0.877 118.379 119.300 -0.074 0.000 2.429 50 C HA -0.043 4.417 4.460 0.000 0.000 0.277 50 C C 2.554 177.477 174.990 -0.111 0.000 1.262 50 C CA 0.880 59.855 59.018 -0.071 0.000 1.733 50 C CB -1.335 26.380 27.740 -0.041 0.000 2.010 50 C HN 0.631 nan 8.230 nan 0.000 0.483 51 I N 0.458 120.939 120.570 -0.148 0.000 2.179 51 I HA -0.177 3.993 4.170 0.000 0.000 0.242 51 I C 2.449 178.429 176.117 -0.228 0.000 1.088 51 I CA 1.375 62.576 61.300 -0.164 0.000 1.357 51 I CB -0.428 37.484 38.000 -0.145 0.000 1.051 51 I HN 0.143 nan 8.210 nan 0.000 0.409 52 V N 1.027 120.711 119.914 -0.384 0.000 2.255 52 V HA -0.342 3.778 4.120 0.000 0.000 0.247 52 V C 2.731 178.718 176.094 -0.178 0.000 1.051 52 V CA 2.097 64.193 62.300 -0.340 0.000 1.018 52 V CB -1.144 30.411 31.823 -0.447 0.000 0.641 52 V HN 0.515 nan 8.190 nan 0.000 0.445 53 A N -0.303 122.431 122.820 -0.144 0.000 1.892 53 A HA -0.230 4.091 4.320 0.000 0.000 0.218 53 A C 2.236 179.776 177.584 -0.075 0.000 1.188 53 A CA 2.150 54.134 52.037 -0.088 0.000 0.631 53 A CB -0.700 18.259 19.000 -0.068 0.000 0.822 53 A HN 0.503 nan 8.150 nan 0.000 0.447 54 L N -0.542 120.634 121.223 -0.079 0.000 2.127 54 L HA -0.184 4.156 4.340 0.000 0.000 0.211 54 L C 2.803 179.639 176.870 -0.056 0.000 1.089 54 L CA 1.468 56.271 54.840 -0.061 0.000 0.757 54 L CB -0.251 41.773 42.059 -0.058 0.000 0.899 54 L HN 0.359 nan 8.230 nan 0.000 0.434 55 S N -1.123 114.534 115.700 -0.072 0.000 2.395 55 S HA -0.088 4.382 4.470 0.000 0.000 0.225 55 S C 1.943 176.514 174.600 -0.047 0.000 1.027 55 S CA 0.790 58.954 58.200 -0.059 0.000 0.965 55 S CB 0.089 63.243 63.200 -0.076 0.000 0.812 55 S HN 0.144 nan 8.310 nan 0.000 0.482 56 V N 2.504 122.386 119.914 -0.053 0.000 2.244 56 V HA -0.131 3.989 4.120 0.000 0.000 0.244 56 V C 2.164 178.239 176.094 -0.032 0.000 1.042 56 V CA 1.566 63.843 62.300 -0.039 0.000 1.006 56 V CB -0.828 30.972 31.823 -0.039 0.000 0.641 56 V HN 0.420 nan 8.190 nan 0.000 0.446 57 L N -0.232 120.970 121.223 -0.035 0.000 2.187 57 L HA -0.086 4.254 4.340 0.000 0.000 0.213 57 L C 0.999 177.853 176.870 -0.026 0.000 1.100 57 L CA 1.420 56.243 54.840 -0.029 0.000 0.765 57 L CB -0.207 41.834 42.059 -0.030 0.000 0.904 57 L HN 0.383 nan 8.230 nan 0.000 0.437 58 D N -0.479 119.905 120.400 -0.028 0.000 2.735 58 D HA 0.196 4.836 4.640 0.000 0.000 0.291 58 D C -2.278 174.009 176.300 -0.021 0.000 1.205 58 D CA -1.428 52.558 54.000 -0.024 0.000 0.777 58 D CB 0.865 41.650 40.800 -0.025 0.000 1.234 58 D HN -0.044 nan 8.370 nan 0.000 0.520 59 P HA 0.319 nan 4.420 nan 0.000 0.273 59 P C -0.248 177.044 177.300 -0.012 0.000 1.250 59 P CA -0.508 62.582 63.100 -0.017 0.000 0.793 59 P CB 0.796 32.487 31.700 -0.016 0.000 1.011 60 A N 1.334 124.148 122.820 -0.009 0.000 2.407 60 A HA 0.409 4.729 4.320 0.000 0.000 0.248 60 A C 0.584 178.163 177.584 -0.008 0.000 1.082 60 A CA -0.276 51.757 52.037 -0.006 0.000 0.785 60 A CB -0.263 18.735 19.000 -0.003 0.000 1.020 60 A HN 0.551 nan 8.150 nan 0.000 0.489 61 M N 0.763 120.358 119.600 -0.008 0.000 2.527 61 M HA 0.482 4.962 4.480 0.000 0.000 0.283 61 M C -0.893 175.401 176.300 -0.009 0.000 1.188 61 M CA -0.512 54.782 55.300 -0.009 0.000 0.941 61 M CB 1.651 34.245 32.600 -0.011 0.000 1.498 61 M HN 0.366 nan 8.290 nan 0.000 0.510 62 V N 0.835 120.743 119.914 -0.010 0.000 2.483 62 V HA 0.521 4.641 4.120 0.000 0.000 0.297 62 V C 0.407 176.494 176.094 -0.012 0.000 1.027 62 V CA -0.656 61.637 62.300 -0.011 0.000 0.855 62 V CB 0.954 32.771 31.823 -0.010 0.000 0.995 62 V HN 1.028 nan 8.190 nan 0.000 0.424 63 G N 3.909 112.701 108.800 -0.014 0.000 2.666 63 G HA2 0.501 4.461 3.960 0.000 0.000 0.207 63 G HA3 0.501 4.461 3.960 0.000 0.000 0.207 63 G C -0.300 174.591 174.900 -0.015 0.000 1.481 63 G CA -0.467 44.623 45.100 -0.016 0.000 1.071 63 G HN 0.696 nan 8.290 nan 0.000 0.572 64 E N 0.180 120.370 120.200 -0.017 0.000 2.222 64 E HA 0.394 4.745 4.350 0.000 0.000 0.272 64 E C -2.539 174.049 176.600 -0.019 0.000 0.982 64 E CA -1.631 54.760 56.400 -0.016 0.000 0.842 64 E CB 0.890 30.582 29.700 -0.014 0.000 1.144 64 E HN 0.109 nan 8.360 nan 0.000 0.397 65 P HA 0.014 nan 4.420 nan 0.000 0.260 65 P C -0.774 176.507 177.300 -0.032 0.000 1.185 65 P CA 0.120 63.205 63.100 -0.026 0.000 0.763 65 P CB 0.196 31.880 31.700 -0.026 0.000 0.776 66 A N 3.168 125.966 122.820 -0.036 0.000 2.608 66 A HA -0.020 4.301 4.320 0.000 0.000 0.239 66 A C 0.429 177.979 177.584 -0.058 0.000 1.018 66 A CA 0.597 52.608 52.037 -0.043 0.000 0.766 66 A CB -0.262 18.710 19.000 -0.046 0.000 0.928 66 A HN 0.538 nan 8.150 nan 0.000 0.512 67 D N 3.052 123.419 120.400 -0.054 0.000 2.462 67 D HA 0.450 5.090 4.640 0.000 0.000 0.245 67 D C -1.780 174.472 176.300 -0.080 0.000 1.122 67 D CA -1.772 52.183 54.000 -0.075 0.000 0.864 67 D CB 1.522 42.305 40.800 -0.029 0.000 1.098 67 D HN 0.155 nan 8.370 nan 0.000 0.541 68 P HA -0.030 nan 4.420 nan 0.000 0.218 68 P C 1.076 178.393 177.300 0.027 0.000 1.148 68 P CA 0.939 63.942 63.100 -0.162 0.000 0.822 68 P CB 0.088 31.554 31.700 -0.391 0.000 0.784 69 F N -1.505 118.444 119.950 -0.002 0.000 2.765 69 F HA 0.301 4.829 4.527 0.000 0.000 0.302 69 F C 0.884 176.683 175.800 -0.002 0.000 1.111 69 F CA -0.612 57.387 58.000 -0.002 0.000 1.359 69 F CB 0.342 39.341 39.000 -0.002 0.000 1.097 69 F HN -0.182 nan 8.300 nan 0.000 0.577 70 A N 0.672 123.585 122.820 0.156 0.000 2.466 70 A HA 0.437 4.757 4.320 0.000 0.000 0.291 70 A C -0.254 177.363 177.584 0.054 0.000 1.234 70 A CA -0.389 51.704 52.037 0.093 0.000 0.752 70 A CB 0.119 19.162 19.000 0.071 0.000 1.153 70 A HN -0.015 nan 8.150 nan 0.000 0.458 71 T N 5.278 119.861 114.554 0.050 0.000 2.799 71 T HA 0.378 4.728 4.350 0.000 0.000 0.296 71 T C -1.896 172.815 174.700 0.019 0.000 0.947 71 T CA -0.179 61.940 62.100 0.031 0.000 1.141 71 T CB 0.042 68.930 68.868 0.033 0.000 0.891 71 T HN 0.536 nan 8.240 nan 0.000 0.533 72 P HA 0.074 nan 4.420 nan 0.000 0.269 72 P C -0.767 176.534 177.300 0.002 0.000 1.200 72 P CA -0.130 62.969 63.100 -0.001 0.000 0.779 72 P CB 0.255 31.947 31.700 -0.013 0.000 0.841 73 L N -0.425 120.797 121.223 -0.002 0.000 2.322 73 L HA 0.700 5.040 4.340 0.000 0.000 0.281 73 L C 0.342 177.204 176.870 -0.013 0.000 1.014 73 L CA -0.862 53.977 54.840 -0.003 0.000 0.815 73 L CB 1.410 43.469 42.059 -0.001 0.000 1.247 73 L HN 0.360 nan 8.230 nan 0.000 0.421 74 E N 2.422 122.612 120.200 -0.017 0.000 2.735 74 E HA -0.138 4.212 4.350 0.000 0.000 0.333 74 E C -1.252 175.324 176.600 -0.041 0.000 0.934 74 E CA 0.359 56.741 56.400 -0.030 0.000 1.043 74 E CB -0.849 28.834 29.700 -0.028 0.000 1.427 74 E HN 0.744 nan 8.360 nan 0.000 0.397 75 I N 1.795 122.336 120.570 -0.049 0.000 2.460 75 I HA 0.434 4.604 4.170 0.000 0.000 0.277 75 I C -1.432 174.585 176.117 -0.167 0.000 1.057 75 I CA -0.978 60.272 61.300 -0.084 0.000 1.179 75 I CB 0.065 38.026 38.000 -0.065 0.000 1.329 75 I HN 0.086 nan 8.210 nan 0.000 0.478 76 L N 8.104 129.226 121.223 -0.168 0.000 2.346 76 L HA 0.696 5.036 4.340 0.000 0.000 0.274 76 L C -1.921 174.814 176.870 -0.226 0.000 1.007 76 L CA -1.418 53.273 54.840 -0.248 0.000 0.818 76 L CB 1.024 43.053 42.059 -0.050 0.000 1.284 76 L HN 0.472 nan 8.230 nan 0.000 0.424 77 P HA 0.224 nan 4.420 nan 0.000 0.274 77 P C -0.680 176.410 177.300 -0.350 0.000 1.260 77 P CA -0.674 62.243 63.100 -0.305 0.000 0.793 77 P CB 0.408 31.914 31.700 -0.324 0.000 1.048 78 E N -0.783 119.094 120.200 -0.539 0.000 2.409 78 E HA -0.043 4.307 4.350 0.000 0.000 0.257 78 E C 0.873 176.801 176.600 -1.120 0.000 1.150 78 E CA -0.104 55.858 56.400 -0.730 0.000 0.942 78 E CB 0.086 29.265 29.700 -0.868 0.000 0.979 78 E HN 0.565 nan 8.360 nan 0.000 0.447 79 W N 2.965 123.614 121.300 -1.085 0.000 2.304 79 W HA -0.352 4.308 4.660 0.000 0.000 0.315 79 W C 1.723 177.717 176.519 -0.876 0.000 1.233 79 W CA 1.674 58.164 57.345 -1.425 0.000 1.261 79 W CB -0.876 28.220 29.460 -0.608 0.000 1.150 79 W HN 0.748 nan 8.180 nan 0.000 0.494 80 Y N -0.441 118.736 120.300 -1.873 0.000 2.651 80 Y HA 0.081 4.631 4.550 0.000 0.000 0.296 80 Y C 1.616 177.200 175.900 -0.526 0.000 1.150 80 Y CA 0.798 58.158 58.100 -1.233 0.000 1.348 80 Y CB -1.284 36.399 38.460 -1.295 0.000 0.983 80 Y HN 0.170 nan 8.280 nan 0.000 0.555 81 L N -0.774 120.094 121.223 -0.593 0.000 2.700 81 L HA 0.120 4.460 4.340 0.000 0.000 0.234 81 L C 1.251 178.129 176.870 0.014 0.000 1.156 81 L CA -0.048 54.672 54.840 -0.200 0.000 0.946 81 L CB -0.339 41.572 42.059 -0.247 0.000 1.216 81 L HN 0.318 nan 8.230 nan 0.000 0.493 82 Y N 1.205 121.500 120.300 -0.008 0.000 2.084 82 Y HA -0.158 4.393 4.550 0.000 0.000 0.279 82 Y C 0.065 176.038 175.900 0.121 0.000 1.119 82 Y CA 0.587 58.745 58.100 0.096 0.000 1.101 82 Y CB -1.344 37.178 38.460 0.103 0.000 0.989 82 Y HN 0.179 nan 8.280 nan 0.000 0.484 83 P HA -0.237 nan 4.420 nan 0.000 0.217 83 P C 1.718 179.090 177.300 0.119 0.000 1.162 83 P CA 1.925 65.114 63.100 0.149 0.000 0.901 83 P CB -0.157 31.623 31.700 0.132 0.000 0.793 84 V N -1.335 118.658 119.914 0.133 0.000 2.358 84 V HA -0.227 3.893 4.120 0.000 0.000 0.246 84 V C 2.239 178.412 176.094 0.131 0.000 1.047 84 V CA 1.740 64.106 62.300 0.109 0.000 1.035 84 V CB -1.278 30.605 31.823 0.100 0.000 0.658 84 V HN 0.037 nan 8.190 nan 0.000 0.452 85 F N 0.769 120.745 119.950 0.042 0.000 2.134 85 F HA -0.245 4.283 4.527 0.001 0.000 0.299 85 F C 2.538 178.348 175.800 0.018 0.000 1.097 85 F CA 2.128 60.148 58.000 0.034 0.000 1.264 85 F CB -0.140 38.894 39.000 0.056 0.000 1.001 85 F HN 0.138 nan 8.300 nan 0.000 0.479 86 Q N 1.503 121.218 119.800 -0.142 0.000 1.935 86 Q HA -0.266 4.075 4.340 0.000 0.000 0.212 86 Q C 2.095 177.965 176.000 -0.218 0.000 1.008 86 Q CA 2.867 58.524 55.803 -0.242 0.000 0.868 86 Q CB -1.048 27.625 28.738 -0.110 0.000 0.946 86 Q HN 0.632 nan 8.270 nan 0.000 0.418 87 I N 0.022 120.535 120.570 -0.094 0.000 2.141 87 I HA -0.377 3.793 4.170 0.000 0.000 0.243 87 I C 2.434 178.501 176.117 -0.084 0.000 1.035 87 I CA 1.784 63.052 61.300 -0.054 0.000 1.302 87 I CB -0.538 37.463 38.000 0.001 0.000 1.006 87 I HN 0.327 nan 8.210 nan 0.000 0.413 88 L N 0.826 121.990 121.223 -0.099 0.000 2.131 88 L HA -0.216 4.125 4.340 0.000 0.000 0.210 88 L C 2.798 179.577 176.870 -0.152 0.000 1.092 88 L CA 1.607 56.394 54.840 -0.087 0.000 0.759 88 L CB -0.254 41.793 42.059 -0.020 0.000 0.903 88 L HN 0.262 nan 8.230 nan 0.000 0.435 89 R N -1.608 118.711 120.500 -0.303 0.000 2.128 89 R HA 0.064 4.404 4.340 0.000 0.000 0.211 89 R C 1.684 177.871 176.300 -0.189 0.000 1.067 89 R CA 0.886 56.813 56.100 -0.289 0.000 1.010 89 R CB -0.668 29.321 30.300 -0.518 0.000 0.922 89 R HN 0.334 nan 8.270 nan 0.000 0.457 90 S N 0.491 116.078 115.700 -0.189 0.000 2.768 90 S HA 0.257 4.728 4.470 0.000 0.000 0.246 90 S C -0.081 174.479 174.600 -0.067 0.000 1.006 90 S CA -0.635 57.493 58.200 -0.120 0.000 1.075 90 S CB 0.392 63.516 63.200 -0.127 0.000 0.786 90 S HN 0.070 nan 8.310 nan 0.000 0.468 91 V N 2.649 122.528 119.914 -0.059 0.000 2.445 91 V HA 0.341 4.462 4.120 0.000 0.000 0.283 91 V C -1.902 174.180 176.094 -0.021 0.000 1.014 91 V CA -1.484 60.800 62.300 -0.027 0.000 0.852 91 V CB 1.735 33.548 31.823 -0.016 0.000 1.021 91 V HN 0.168 nan 8.190 nan 0.000 0.435 92 P HA -0.102 nan 4.420 nan 0.000 0.221 92 P C 0.468 177.766 177.300 -0.004 0.000 1.145 92 P CA 1.048 64.142 63.100 -0.010 0.000 0.795 92 P CB 0.157 31.855 31.700 -0.004 0.000 0.775 93 N N 0.086 118.785 118.700 -0.001 0.000 2.527 93 N HA 0.062 4.802 4.740 0.000 0.000 0.236 93 N C 0.758 176.270 175.510 0.004 0.000 0.999 93 N CA -0.296 52.756 53.050 0.004 0.000 0.935 93 N CB 0.534 39.025 38.487 0.007 0.000 1.132 93 N HN -0.131 nan 8.380 nan 0.000 0.511 94 K N 2.493 122.896 120.400 0.005 0.000 2.059 94 K HA -0.199 4.121 4.320 0.000 0.000 0.212 94 K C 1.816 178.423 176.600 0.011 0.000 1.050 94 K CA 1.303 57.594 56.287 0.007 0.000 0.927 94 K CB -0.012 32.494 32.500 0.009 0.000 0.714 94 K HN 0.565 nan 8.250 nan 0.000 0.447 95 L N 1.261 122.491 121.223 0.012 0.000 2.046 95 L HA -0.177 4.163 4.340 0.000 0.000 0.208 95 L C 2.310 179.190 176.870 0.016 0.000 1.077 95 L CA 1.033 55.881 54.840 0.014 0.000 0.747 95 L CB -0.162 41.904 42.059 0.013 0.000 0.896 95 L HN 0.314 nan 8.230 nan 0.000 0.432 96 L N -0.566 120.666 121.223 0.015 0.000 2.131 96 L HA -0.144 4.196 4.340 0.000 0.000 0.210 96 L C 2.305 179.186 176.870 0.018 0.000 1.092 96 L CA 1.553 56.403 54.840 0.017 0.000 0.759 96 L CB -0.851 41.218 42.059 0.017 0.000 0.903 96 L HN 0.378 nan 8.230 nan 0.000 0.435 97 G N -0.453 108.355 108.800 0.013 0.000 2.524 97 G HA2 -0.246 3.714 3.960 0.000 0.000 0.215 97 G HA3 -0.246 3.714 3.960 0.000 0.000 0.215 97 G C 1.537 176.449 174.900 0.020 0.000 1.239 97 G CA 1.175 46.282 45.100 0.012 0.000 0.798 97 G HN 0.264 nan 8.290 nan 0.000 0.557 98 V N 1.390 121.316 119.914 0.020 0.000 2.236 98 V HA -0.312 3.808 4.120 0.000 0.000 0.255 98 V C 2.969 179.078 176.094 0.026 0.000 1.068 98 V CA 2.251 64.565 62.300 0.024 0.000 1.044 98 V CB -0.807 31.029 31.823 0.022 0.000 0.653 98 V HN 0.376 nan 8.190 nan 0.000 0.448 99 L N -1.225 120.013 121.223 0.025 0.000 2.083 99 L HA -0.162 4.178 4.340 0.000 0.000 0.209 99 L C 2.396 179.286 176.870 0.032 0.000 1.083 99 L CA 1.289 56.145 54.840 0.027 0.000 0.752 99 L CB -0.510 41.564 42.059 0.026 0.000 0.899 99 L HN 0.294 nan 8.230 nan 0.000 0.433 100 L N -1.234 120.009 121.223 0.033 0.000 2.093 100 L HA -0.191 4.149 4.340 0.000 0.000 0.208 100 L C 2.579 179.473 176.870 0.041 0.000 1.085 100 L CA 1.250 56.113 54.840 0.039 0.000 0.755 100 L CB -0.240 41.841 42.059 0.037 0.000 0.904 100 L HN 0.267 nan 8.230 nan 0.000 0.435 101 M N -1.036 118.586 119.600 0.037 0.000 2.077 101 M HA -0.165 4.315 4.480 0.000 0.000 0.261 101 M C 2.466 178.789 176.300 0.039 0.000 1.070 101 M CA 1.860 57.185 55.300 0.040 0.000 1.125 101 M CB -0.393 32.231 32.600 0.040 0.000 1.339 101 M HN 0.288 nan 8.290 nan 0.000 0.409 102 A N -0.296 122.545 122.820 0.035 0.000 2.024 102 A HA -0.140 4.180 4.320 0.000 0.000 0.220 102 A C 2.094 179.701 177.584 0.037 0.000 1.164 102 A CA 1.991 54.048 52.037 0.033 0.000 0.643 102 A CB -0.787 18.231 19.000 0.029 0.000 0.806 102 A HN 0.525 nan 8.150 nan 0.000 0.451 103 S N -0.401 115.323 115.700 0.041 0.000 2.555 103 S HA -0.008 4.462 4.470 0.000 0.000 0.230 103 S C 1.595 176.226 174.600 0.052 0.000 0.978 103 S CA 0.966 59.194 58.200 0.047 0.000 0.934 103 S CB -0.171 63.058 63.200 0.049 0.000 0.766 103 S HN 0.385 nan 8.310 nan 0.000 0.533 104 V N 2.800 122.743 119.914 0.049 0.000 2.302 104 V HA -0.042 4.078 4.120 0.000 0.000 0.243 104 V C -0.289 175.835 176.094 0.049 0.000 1.036 104 V CA 1.247 63.578 62.300 0.052 0.000 1.020 104 V CB -1.678 30.175 31.823 0.051 0.000 0.657 104 V HN 0.350 nan 8.190 nan 0.000 0.453 105 P HA -0.052 nan 4.420 nan 0.000 0.217 105 P C 1.983 179.310 177.300 0.045 0.000 1.154 105 P CA 1.272 64.394 63.100 0.036 0.000 0.841 105 P CB -0.018 31.698 31.700 0.026 0.000 0.788 106 L N -0.289 120.962 121.223 0.046 0.000 1.990 106 L HA -0.159 4.182 4.340 0.000 0.000 0.213 106 L C 2.849 179.759 176.870 0.067 0.000 1.072 106 L CA 2.125 56.998 54.840 0.055 0.000 0.755 106 L CB -2.121 39.967 42.059 0.048 0.000 0.889 106 L HN 0.063 nan 8.230 nan 0.000 0.432 107 G N 0.688 109.527 108.800 0.064 0.000 2.631 107 G HA2 -0.318 3.643 3.960 0.000 0.000 0.219 107 G HA3 -0.318 3.643 3.960 0.000 0.000 0.219 107 G C 1.416 176.359 174.900 0.070 0.000 1.214 107 G CA 1.007 46.150 45.100 0.071 0.000 0.785 107 G HN 0.174 nan 8.290 nan 0.000 0.596 108 L N 0.656 121.915 121.223 0.060 0.000 2.349 108 L HA 0.074 4.414 4.340 0.000 0.000 0.220 108 L C 2.729 179.619 176.870 0.033 0.000 1.130 108 L CA 0.736 55.603 54.840 0.045 0.000 0.791 108 L CB -0.488 41.595 42.059 0.039 0.000 0.918 108 L HN 0.296 nan 8.230 nan 0.000 0.444 109 I N -1.454 119.151 120.570 0.058 0.000 2.233 109 I HA -0.288 3.882 4.170 0.000 0.000 0.243 109 I C 2.159 178.352 176.117 0.126 0.000 1.093 109 I CA 0.895 62.243 61.300 0.080 0.000 1.380 109 I CB -0.172 37.895 38.000 0.112 0.000 1.067 109 I HN 0.161 nan 8.210 nan 0.000 0.413 110 L N -0.161 121.164 121.223 0.168 0.000 2.127 110 L HA -0.197 4.143 4.340 0.000 0.000 0.211 110 L C 2.618 179.553 176.870 0.109 0.000 1.089 110 L CA 0.750 55.733 54.840 0.239 0.000 0.757 110 L CB -0.908 41.259 42.059 0.179 0.000 0.899 110 L HN 0.097 nan 8.230 nan 0.000 0.434 111 V N 0.639 120.575 119.914 0.038 0.000 2.277 111 V HA -0.248 3.872 4.120 0.000 0.000 0.255 111 V C 0.032 176.078 176.094 -0.079 0.000 1.074 111 V CA 2.649 64.946 62.300 -0.005 0.000 1.058 111 V CB -1.722 30.095 31.823 -0.010 0.000 0.656 111 V HN 0.444 nan 8.190 nan 0.000 0.449 112 P HA -0.049 nan 4.420 nan 0.000 0.227 112 P C 1.493 178.589 177.300 -0.340 0.000 1.161 112 P CA 1.206 64.115 63.100 -0.320 0.000 0.788 112 P CB -0.077 31.353 31.700 -0.451 0.000 0.822 113 F N -0.048 119.909 119.950 0.011 0.000 2.206 113 F HA 0.009 4.536 4.527 0.001 0.000 0.298 113 F C 2.499 178.307 175.800 0.014 0.000 1.090 113 F CA 0.767 58.774 58.000 0.011 0.000 1.323 113 F CB -1.457 37.550 39.000 0.012 0.000 1.028 113 F HN -0.229 nan 8.300 nan 0.000 0.492 114 I N -0.182 120.484 120.570 0.159 0.000 2.252 114 I HA -0.218 3.953 4.170 0.000 0.000 0.245 114 I C 1.764 177.921 176.117 0.066 0.000 1.102 114 I CA 1.480 62.841 61.300 0.102 0.000 1.385 114 I CB -0.331 37.721 38.000 0.085 0.000 1.064 114 I HN 0.116 nan 8.210 nan 0.000 0.414 115 E N 0.435 120.656 120.200 0.035 0.000 2.437 115 E HA -0.009 4.342 4.350 0.000 0.000 0.189 115 E C 0.751 177.360 176.600 0.014 0.000 1.054 115 E CA -0.100 56.316 56.400 0.026 0.000 0.874 115 E CB 0.007 29.711 29.700 0.007 0.000 1.011 115 E HN 0.337 nan 8.360 nan 0.000 0.474 116 N N 0.253 118.965 118.700 0.021 0.000 2.467 116 N HA -0.059 4.681 4.740 0.000 0.000 0.184 116 N C 1.596 177.115 175.510 0.014 0.000 1.106 116 N CA 0.176 53.233 53.050 0.012 0.000 0.892 116 N CB 0.336 38.846 38.487 0.038 0.000 0.969 116 N HN 0.013 nan 8.380 nan 0.000 0.454 117 V N 1.049 120.980 119.914 0.029 0.000 2.317 117 V HA -0.226 3.895 4.120 0.000 0.000 0.251 117 V C 1.257 177.351 176.094 0.001 0.000 1.065 117 V CA 1.690 64.006 62.300 0.027 0.000 1.049 117 V CB -0.595 31.255 31.823 0.046 0.000 0.651 117 V HN 0.535 nan 8.190 nan 0.000 0.450 118 N N 0.545 119.237 118.700 -0.012 0.000 3.294 118 N HA 0.250 4.990 4.740 0.000 0.000 0.355 118 N C 0.265 175.673 175.510 -0.171 0.000 1.497 118 N CA -0.534 52.443 53.050 -0.122 0.000 0.707 118 N CB 1.885 40.290 38.487 -0.137 0.000 1.732 118 N HN 0.242 nan 8.380 nan 0.000 0.640 119 K N -0.360 119.815 120.400 -0.375 0.000 2.644 119 K HA 0.264 4.584 4.320 0.000 0.000 0.198 119 K C -1.173 175.254 176.600 -0.288 0.000 1.113 119 K CA -0.586 55.536 56.287 -0.275 0.000 1.073 119 K CB -0.173 32.176 32.500 -0.252 0.000 0.811 119 K HN 0.313 nan 8.250 nan 0.000 0.508 120 F N 2.090 122.046 119.950 0.010 0.000 2.456 120 F HA 0.206 4.733 4.527 0.000 0.000 0.358 120 F C 1.617 177.415 175.800 -0.005 0.000 1.095 120 F CA -0.334 57.673 58.000 0.010 0.000 1.216 120 F CB 1.438 40.449 39.000 0.018 0.000 1.125 120 F HN 0.119 nan 8.300 nan 0.000 0.549 121 Q N 1.184 121.097 119.800 0.189 0.000 2.050 121 Q HA -0.011 4.329 4.340 0.000 0.000 0.200 121 Q C 0.474 176.516 176.000 0.069 0.000 0.988 121 Q CA -0.205 55.648 55.803 0.084 0.000 0.845 121 Q CB -0.152 28.614 28.738 0.046 0.000 0.917 121 Q HN 0.505 nan 8.270 nan 0.000 0.481 122 N N 2.064 120.811 118.700 0.078 0.000 1.670 122 N HA -0.137 4.603 4.740 0.000 0.000 0.343 122 N C -2.130 173.390 175.510 0.017 0.000 1.274 122 N CA -0.071 53.019 53.050 0.066 0.000 0.788 122 N CB 0.628 39.190 38.487 0.124 0.000 1.019 122 N HN 0.080 nan 8.380 nan 0.000 0.515 123 P HA -0.019 nan 4.420 nan 0.000 0.225 123 P C 1.070 178.265 177.300 -0.174 0.000 1.156 123 P CA 0.854 63.854 63.100 -0.167 0.000 0.787 123 P CB 0.070 31.606 31.700 -0.272 0.000 0.802 124 F N 0.990 120.930 119.950 -0.016 0.000 2.046 124 F HA -0.158 4.369 4.527 0.000 0.000 0.297 124 F C 2.020 177.761 175.800 -0.100 0.000 1.123 124 F CA 1.123 59.100 58.000 -0.039 0.000 1.199 124 F CB -0.880 38.100 39.000 -0.033 0.000 0.972 124 F HN -0.251 nan 8.300 nan 0.000 0.474 125 R N 1.483 121.997 120.500 0.023 0.000 2.416 125 R HA -0.075 4.265 4.340 0.000 0.000 0.205 125 R C -0.406 175.704 176.300 -0.316 0.000 1.150 125 R CA 0.508 56.438 56.100 -0.283 0.000 1.139 125 R CB -1.073 28.910 30.300 -0.528 0.000 0.861 125 R HN 0.444 nan 8.270 nan 0.000 0.480 126 R N -2.048 118.395 120.500 -0.095 0.000 2.928 126 R HA 0.240 4.580 4.340 0.000 0.000 0.248 126 R C -2.865 173.437 176.300 0.003 0.000 1.796 126 R CA -1.520 54.568 56.100 -0.022 0.000 1.477 126 R CB 0.803 31.144 30.300 0.068 0.000 1.484 126 R HN -0.128 nan 8.270 nan 0.000 0.623 127 P HA -0.098 nan 4.420 nan 0.000 0.221 127 P C 1.392 178.711 177.300 0.032 0.000 1.150 127 P CA 0.535 63.649 63.100 0.023 0.000 0.800 127 P CB 0.370 32.084 31.700 0.023 0.000 0.787 128 V N 0.192 120.126 119.914 0.033 0.000 2.307 128 V HA -0.229 3.891 4.120 0.000 0.000 0.245 128 V C 2.423 178.553 176.094 0.060 0.000 1.045 128 V CA 2.141 64.465 62.300 0.040 0.000 1.024 128 V CB -1.706 30.140 31.823 0.039 0.000 0.651 128 V HN 0.102 nan 8.190 nan 0.000 0.449 129 A N 0.164 123.022 122.820 0.063 0.000 1.829 129 A HA -0.278 4.042 4.320 0.000 0.000 0.216 129 A C 2.386 180.040 177.584 0.117 0.000 1.207 129 A CA 2.832 54.915 52.037 0.078 0.000 0.622 129 A CB -1.508 17.519 19.000 0.045 0.000 0.846 129 A HN 0.441 nan 8.150 nan 0.000 0.447 130 T N -0.006 114.597 114.554 0.081 0.000 2.718 130 T HA -0.222 4.128 4.350 0.000 0.000 0.266 130 T C 1.902 176.705 174.700 0.171 0.000 1.033 130 T CA 2.260 64.433 62.100 0.123 0.000 1.151 130 T CB -0.734 68.146 68.868 0.020 0.000 0.853 130 T HN 0.641 nan 8.240 nan 0.000 0.466 131 T N 1.416 116.040 114.554 0.116 0.000 2.732 131 T HA 0.031 4.381 4.350 0.000 0.000 0.261 131 T C 1.927 176.722 174.700 0.159 0.000 1.040 131 T CA 0.974 63.138 62.100 0.106 0.000 1.145 131 T CB -0.348 68.551 68.868 0.051 0.000 0.866 131 T HN 0.255 nan 8.240 nan 0.000 0.427 132 I N 0.872 121.539 120.570 0.162 0.000 2.361 132 I HA -0.041 4.129 4.170 0.000 0.000 0.251 132 I C 1.830 178.115 176.117 0.281 0.000 1.133 132 I CA 0.940 62.369 61.300 0.215 0.000 1.413 132 I CB -0.694 37.404 38.000 0.163 0.000 1.073 132 I HN 0.206 nan 8.210 nan 0.000 0.424 133 F N 0.808 120.814 119.950 0.092 0.000 1.988 133 F HA -0.316 4.211 4.527 0.000 0.000 0.296 133 F C 2.365 178.210 175.800 0.074 0.000 1.178 133 F CA 1.491 59.531 58.000 0.066 0.000 1.174 133 F CB -0.272 38.745 39.000 0.029 0.000 0.963 133 F HN -0.103 nan 8.300 nan 0.000 0.489 134 L N 0.287 121.396 121.223 -0.190 0.000 2.054 134 L HA -0.314 4.026 4.340 0.000 0.000 0.220 134 L C 2.236 179.042 176.870 -0.106 0.000 1.081 134 L CA 2.037 56.724 54.840 -0.255 0.000 0.780 134 L CB -1.800 40.229 42.059 -0.050 0.000 0.893 134 L HN 0.430 nan 8.230 nan 0.000 0.438 135 F N 0.197 120.091 119.950 -0.095 0.000 2.095 135 F HA -0.167 4.361 4.527 0.000 0.000 0.298 135 F C 2.227 177.986 175.800 -0.068 0.000 1.104 135 F CA 1.768 59.729 58.000 -0.066 0.000 1.232 135 F CB -0.945 38.038 39.000 -0.029 0.000 0.987 135 F HN 0.078 nan 8.300 nan 0.000 0.475 136 G N -1.003 107.698 108.800 -0.165 0.000 2.414 136 G HA2 -0.219 3.742 3.960 0.000 0.000 0.215 136 G HA3 -0.219 3.742 3.960 0.000 0.000 0.215 136 G C 1.616 176.377 174.900 -0.231 0.000 1.188 136 G CA 1.274 46.243 45.100 -0.219 0.000 0.783 136 G HN 0.384 nan 8.290 nan 0.000 0.537 137 T N 1.281 115.656 114.554 -0.299 0.000 2.721 137 T HA -0.211 4.139 4.350 0.000 0.000 0.268 137 T C 2.191 176.785 174.700 -0.176 0.000 1.038 137 T CA 1.388 63.316 62.100 -0.286 0.000 1.145 137 T CB -0.245 68.306 68.868 -0.528 0.000 0.858 137 T HN 0.107 nan 8.240 nan 0.000 0.459 138 L N 1.233 122.332 121.223 -0.208 0.000 1.961 138 L HA -0.020 4.320 4.340 0.000 0.000 0.209 138 L C 2.574 179.387 176.870 -0.094 0.000 1.075 138 L CA 1.447 56.206 54.840 -0.135 0.000 0.749 138 L CB -0.927 41.041 42.059 -0.152 0.000 0.890 138 L HN 0.104 nan 8.230 nan 0.000 0.433 139 V N -0.575 119.172 119.914 -0.278 0.000 2.418 139 V HA -0.406 3.714 4.120 0.000 0.000 0.258 139 V C 2.391 178.535 176.094 0.082 0.000 1.088 139 V CA 2.274 64.490 62.300 -0.139 0.000 1.091 139 V CB -1.619 29.962 31.823 -0.403 0.000 0.669 139 V HN 0.585 nan 8.190 nan 0.000 0.461 140 T N 0.201 114.761 114.554 0.010 0.000 2.612 140 T HA -0.056 4.294 4.350 0.000 0.000 0.259 140 T C 1.821 176.595 174.700 0.124 0.000 1.065 140 T CA 1.836 63.978 62.100 0.069 0.000 1.167 140 T CB -0.322 68.574 68.868 0.047 0.000 0.863 140 T HN 0.374 nan 8.240 nan 0.000 0.407 141 I N -0.131 120.508 120.570 0.115 0.000 2.236 141 I HA -0.249 3.921 4.170 0.000 0.000 0.249 141 I C 2.239 178.460 176.117 0.173 0.000 1.102 141 I CA 1.470 62.855 61.300 0.141 0.000 1.365 141 I CB -0.338 37.728 38.000 0.111 0.000 1.051 141 I HN 0.374 nan 8.210 nan 0.000 0.420 142 W N 1.633 122.935 121.300 0.002 0.000 2.332 142 W HA -0.233 4.427 4.660 0.000 0.000 0.321 142 W C 2.127 178.660 176.519 0.024 0.000 1.219 142 W CA 1.626 58.973 57.345 0.004 0.000 1.277 142 W CB -0.516 28.927 29.460 -0.029 0.000 1.161 142 W HN -0.009 nan 8.180 nan 0.000 0.476 143 L N 0.874 122.091 121.223 -0.010 0.000 2.275 143 L HA 0.095 4.436 4.340 0.000 0.000 0.215 143 L C 2.630 179.449 176.870 -0.084 0.000 1.119 143 L CA 1.642 56.362 54.840 -0.199 0.000 0.790 143 L CB -1.816 40.216 42.059 -0.045 0.000 0.919 143 L HN 0.156 nan 8.230 nan 0.000 0.443 144 G N 0.487 109.317 108.800 0.050 0.000 2.453 144 G HA2 -0.207 3.753 3.960 0.000 0.000 0.215 144 G HA3 -0.207 3.753 3.960 0.000 0.000 0.215 144 G C 1.655 176.561 174.900 0.010 0.000 1.201 144 G CA 0.965 46.169 45.100 0.174 0.000 0.784 144 G HN 0.347 nan 8.290 nan 0.000 0.545 145 I N 1.445 122.009 120.570 -0.009 0.000 2.118 145 I HA -0.173 3.997 4.170 0.000 0.000 0.241 145 I C 3.110 179.210 176.117 -0.030 0.000 1.070 145 I CA 1.170 62.448 61.300 -0.036 0.000 1.327 145 I CB -0.801 37.233 38.000 0.055 0.000 1.034 145 I HN 0.266 nan 8.210 nan 0.000 0.405 146 G N 0.534 109.240 108.800 -0.158 0.000 2.532 146 G HA2 -0.280 3.680 3.960 0.000 0.000 0.222 146 G HA3 -0.280 3.680 3.960 0.000 0.000 0.222 146 G C 1.729 176.582 174.900 -0.079 0.000 1.102 146 G CA 0.987 45.981 45.100 -0.176 0.000 0.742 146 G HN 0.551 nan 8.290 nan 0.000 0.577 147 A N 0.437 123.173 122.820 -0.141 0.000 2.016 147 A HA 0.096 4.416 4.320 0.000 0.000 0.217 147 A C 2.540 180.039 177.584 -0.142 0.000 1.162 147 A CA 2.115 54.098 52.037 -0.090 0.000 0.662 147 A CB -0.569 18.428 19.000 -0.005 0.000 0.812 147 A HN 0.514 nan 8.150 nan 0.000 0.450 148 T N -3.414 110.953 114.554 -0.312 0.000 3.113 148 T HA 0.262 4.612 4.350 0.000 0.000 0.256 148 T C 0.393 174.867 174.700 -0.376 0.000 1.131 148 T CA -0.082 61.785 62.100 -0.388 0.000 1.074 148 T CB -0.474 68.083 68.868 -0.519 0.000 0.944 148 T HN 0.113 nan 8.240 nan 0.000 0.516 149 F N 2.091 121.944 119.950 -0.161 0.000 2.380 149 F HA 0.562 5.090 4.527 0.001 0.000 0.319 149 F C -2.066 173.675 175.800 -0.099 0.000 1.113 149 F CA -2.669 55.255 58.000 -0.127 0.000 1.056 149 F CB 0.400 39.309 39.000 -0.151 0.000 1.289 149 F HN -0.125 nan 8.300 nan 0.000 0.515 150 P HA 0.041 nan 4.420 nan 0.000 0.272 150 P C 0.589 177.902 177.300 0.022 0.000 1.240 150 P CA -0.345 62.788 63.100 0.055 0.000 0.791 150 P CB 0.607 32.333 31.700 0.043 0.000 0.978 151 L N 2.437 123.655 121.223 -0.008 0.000 1.971 151 L HA -0.275 4.066 4.340 0.000 0.000 0.215 151 L C 1.561 178.398 176.870 -0.055 0.000 1.072 151 L CA 2.675 57.489 54.840 -0.044 0.000 0.758 151 L CB -1.656 40.378 42.059 -0.042 0.000 0.889 151 L HN 0.503 nan 8.230 nan 0.000 0.433 152 D N -1.037 119.339 120.400 -0.040 0.000 2.103 152 D HA -0.248 4.393 4.640 0.000 0.000 0.190 152 D C 1.463 177.714 176.300 -0.081 0.000 0.997 152 D CA 1.643 55.614 54.000 -0.049 0.000 0.833 152 D CB -0.716 40.064 40.800 -0.033 0.000 0.961 152 D HN 0.258 nan 8.370 nan 0.000 0.447 153 K N 0.195 120.550 120.400 -0.075 0.000 2.616 153 K HA -0.029 4.291 4.320 0.000 0.000 0.192 153 K C 1.759 178.194 176.600 -0.275 0.000 1.031 153 K CA 0.663 56.861 56.287 -0.148 0.000 1.004 153 K CB -0.542 31.910 32.500 -0.081 0.000 0.810 153 K HN 0.431 nan 8.250 nan 0.000 0.497 154 T N 1.437 115.872 114.554 -0.198 0.000 2.564 154 T HA -0.092 4.258 4.350 0.000 0.000 0.259 154 T C 1.940 176.404 174.700 -0.395 0.000 1.087 154 T CA 1.014 62.966 62.100 -0.247 0.000 1.184 154 T CB -0.078 68.684 68.868 -0.175 0.000 0.864 154 T HN 0.145 nan 8.240 nan 0.000 0.403 155 L N 1.131 122.182 121.223 -0.287 0.000 1.970 155 L HA -0.072 4.269 4.340 0.000 0.000 0.212 155 L C 3.194 180.024 176.870 -0.067 0.000 1.071 155 L CA 2.140 56.854 54.840 -0.209 0.000 0.751 155 L CB -1.636 40.474 42.059 0.083 0.000 0.889 155 L HN 0.526 nan 8.230 nan 0.000 0.432 156 T N -1.975 112.449 114.554 -0.215 0.000 2.737 156 T HA -0.242 4.108 4.350 0.000 0.000 0.269 156 T C 1.298 175.686 174.700 -0.520 0.000 1.040 156 T CA 1.142 62.922 62.100 -0.532 0.000 1.142 156 T CB -0.375 68.193 68.868 -0.501 0.000 0.861 156 T HN 0.154 nan 8.240 nan 0.000 0.456 157 L N 0.358 121.240 121.223 -0.567 0.000 4.291 157 L HA -0.050 4.290 4.340 0.000 0.000 0.413 157 L C 0.987 177.433 176.870 -0.707 0.000 1.162 157 L CA 0.913 55.249 54.840 -0.839 0.000 0.961 157 L CB -2.025 39.746 42.059 -0.479 0.000 2.095 157 L HN 1.088 nan 8.230 nan 0.000 0.838 158 G N -0.479 108.006 108.800 -0.524 0.000 2.381 158 G HA2 -0.229 3.731 3.960 0.000 0.000 0.281 158 G HA3 -0.229 3.731 3.960 0.000 0.000 0.281 158 G C 0.650 175.405 174.900 -0.242 0.000 0.984 158 G CA 0.351 45.258 45.100 -0.321 0.000 1.339 158 G HN 0.608 nan 8.290 nan 0.000 0.485 159 L N -1.013 120.033 121.223 -0.294 0.000 3.481 159 L HA 0.375 4.715 4.340 0.000 0.000 0.338 159 L C 0.589 177.478 176.870 0.031 0.000 1.039 159 L CA 0.181 54.949 54.840 -0.119 0.000 1.313 159 L CB 0.010 42.046 42.059 -0.039 0.000 2.046 159 L HN 0.676 nan 8.230 nan 0.000 0.609 160 F N 0.000 119.948 119.950 -0.004 0.000 2.286 160 F HA 0.000 4.527 4.527 0.000 0.000 0.279 160 F CA 0.000 58.000 58.000 0.001 0.000 1.383 160 F CB 0.000 39.002 39.000 0.003 0.000 1.145 160 F HN 0.000 nan 8.300 nan 0.000 0.574