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 2gm7_1_B DATA FIRST_RESID 1 DATA SEQUENCE GVTGELRRRA DGIWQRILAH PFVAELYAGT LPMEKFKYYL LQDYNYLVNF DATA SEQUENCE AKALSLAASR APSVDLMKTA LELAYGTVTG EMANYEALLK EVGLSLRDAA DATA SEQUENCE EAEPNRVNVS YMAYLKSTCA LEGFYQCMAA LLPCFWSYAE IAERHGGKLR DATA SEQUENCE ENPVHVYKKW ASVYLSPEYR GLVERLRAVL DSSGLSAEEL WPYFKEASLY DATA SEQUENCE ELEFWQAAYE GH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.881 174.900 -0.031 0.000 0.946 1 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 2 V N 0.681 120.571 119.914 -0.039 0.000 2.287 2 V HA -0.204 3.917 4.120 0.003 0.000 0.248 2 V C 3.032 179.092 176.094 -0.056 0.000 1.053 2 V CA 2.912 65.185 62.300 -0.046 0.000 1.027 2 V CB -0.786 31.011 31.823 -0.044 0.000 0.646 2 V HN 0.572 nan 8.190 nan 0.000 0.447 3 T N 0.383 114.913 114.554 -0.040 0.000 2.737 3 T HA -0.169 4.183 4.350 0.003 0.000 0.269 3 T C 1.913 176.654 174.700 0.069 0.000 1.040 3 T CA 1.570 63.664 62.100 -0.011 0.000 1.142 3 T CB -0.745 68.103 68.868 -0.034 0.000 0.861 3 T HN 0.637 nan 8.240 nan 0.000 0.456 4 G N 1.091 109.927 108.800 0.060 0.000 2.418 4 G HA2 -0.199 3.763 3.960 0.003 0.000 0.217 4 G HA3 -0.199 3.763 3.960 0.003 0.000 0.217 4 G C 1.483 176.358 174.900 -0.042 0.000 1.158 4 G CA 0.644 45.785 45.100 0.068 0.000 0.771 4 G HN 0.498 nan 8.290 nan 0.000 0.545 5 E N 0.011 120.164 120.200 -0.079 0.000 2.031 5 E HA -0.058 4.294 4.350 0.003 0.000 0.193 5 E C 2.655 179.144 176.600 -0.185 0.000 0.994 5 E CA 0.590 56.915 56.400 -0.125 0.000 0.800 5 E CB -0.230 29.401 29.700 -0.114 0.000 0.752 5 E HN 0.385 nan 8.360 nan 0.000 0.447 6 L N 0.627 121.713 121.223 -0.228 0.000 2.021 6 L HA -0.267 4.074 4.340 0.003 0.000 0.215 6 L C 2.709 179.357 176.870 -0.371 0.000 1.074 6 L CA 1.340 55.966 54.840 -0.358 0.000 0.760 6 L CB -0.474 41.056 42.059 -0.881 0.000 0.889 6 L HN 0.065 nan 8.230 nan 0.000 0.433 7 R N 0.542 120.786 120.500 -0.426 0.000 2.081 7 R HA -0.136 4.205 4.340 0.003 0.000 0.235 7 R C 2.315 178.383 176.300 -0.386 0.000 1.131 7 R CA 1.526 57.288 56.100 -0.564 0.000 0.960 7 R CB -0.294 29.634 30.300 -0.619 0.000 0.856 7 R HN 0.216 nan 8.270 nan 0.000 0.436 8 R N -0.231 120.128 120.500 -0.235 0.000 2.070 8 R HA -0.066 4.276 4.340 0.003 0.000 0.233 8 R C 2.482 178.697 176.300 -0.142 0.000 1.137 8 R CA 2.147 58.147 56.100 -0.168 0.000 0.945 8 R CB -0.352 29.867 30.300 -0.135 0.000 0.845 8 R HN 0.195 nan 8.270 nan 0.000 0.430 9 R N 0.243 120.642 120.500 -0.169 0.000 2.105 9 R HA -0.100 4.242 4.340 0.003 0.000 0.239 9 R C 2.243 178.586 176.300 0.072 0.000 1.135 9 R CA 1.492 57.484 56.100 -0.179 0.000 0.967 9 R CB -0.360 29.598 30.300 -0.569 0.000 0.861 9 R HN 0.242 nan 8.270 nan 0.000 0.442 10 A N 0.928 123.839 122.820 0.151 0.000 2.119 10 A HA -0.173 4.149 4.320 0.003 0.000 0.217 10 A C 1.595 179.251 177.584 0.120 0.000 1.153 10 A CA 1.389 53.575 52.037 0.249 0.000 0.692 10 A CB -0.377 18.734 19.000 0.184 0.000 0.799 10 A HN 0.277 nan 8.150 nan 0.000 0.458 11 D N 0.248 120.631 120.400 -0.029 0.000 2.157 11 D HA -0.181 4.460 4.640 0.003 0.000 0.191 11 D C 1.948 178.321 176.300 0.121 0.000 1.004 11 D CA 2.074 56.083 54.000 0.015 0.000 0.854 11 D CB -0.533 40.247 40.800 -0.032 0.000 0.936 11 D HN 0.315 nan 8.370 nan 0.000 0.446 12 G N 0.004 108.871 108.800 0.112 0.000 2.513 12 G HA2 -0.281 3.681 3.960 0.003 0.000 0.219 12 G HA3 -0.281 3.681 3.960 0.003 0.000 0.219 12 G C 1.856 176.845 174.900 0.147 0.000 1.160 12 G CA 1.188 46.356 45.100 0.112 0.000 0.767 12 G HN 0.416 nan 8.290 nan 0.000 0.571 13 I N -1.069 119.631 120.570 0.216 0.000 2.133 13 I HA -0.083 4.088 4.170 0.003 0.000 0.238 13 I C 2.598 178.861 176.117 0.243 0.000 1.074 13 I CA 0.943 62.372 61.300 0.215 0.000 1.342 13 I CB -0.269 37.892 38.000 0.269 0.000 1.053 13 I HN 0.203 nan 8.210 nan 0.000 0.404 14 W N 0.870 122.183 121.300 0.022 0.000 2.321 14 W HA -0.254 4.408 4.660 0.002 0.000 0.306 14 W C 2.742 179.256 176.519 -0.008 0.000 1.217 14 W CA 1.280 58.624 57.345 -0.000 0.000 1.257 14 W CB -0.932 28.512 29.460 -0.026 0.000 1.145 14 W HN 0.167 nan 8.180 nan 0.000 0.509 15 Q N 0.252 120.190 119.800 0.229 0.000 2.170 15 Q HA -0.174 4.168 4.340 0.003 0.000 0.203 15 Q C 2.235 178.278 176.000 0.071 0.000 0.976 15 Q CA 1.756 57.630 55.803 0.117 0.000 0.858 15 Q CB -0.354 28.433 28.738 0.081 0.000 0.907 15 Q HN 0.250 nan 8.270 nan 0.000 0.433 16 R N -0.833 119.711 120.500 0.074 0.000 2.148 16 R HA 0.051 4.393 4.340 0.003 0.000 0.223 16 R C 1.879 178.200 176.300 0.035 0.000 1.088 16 R CA 0.790 56.918 56.100 0.047 0.000 0.985 16 R CB -0.049 30.283 30.300 0.053 0.000 0.880 16 R HN 0.318 nan 8.270 nan 0.000 0.451 17 I N 0.315 120.889 120.570 0.006 0.000 2.133 17 I HA -0.283 3.888 4.170 0.003 0.000 0.238 17 I C 1.915 177.955 176.117 -0.128 0.000 1.074 17 I CA 1.189 62.440 61.300 -0.081 0.000 1.342 17 I CB -0.198 37.711 38.000 -0.151 0.000 1.053 17 I HN 0.182 nan 8.210 nan 0.000 0.404 18 L N 0.581 121.773 121.223 -0.052 0.000 2.187 18 L HA -0.171 4.170 4.340 0.003 0.000 0.213 18 L C 2.003 178.908 176.870 0.058 0.000 1.100 18 L CA 1.028 55.860 54.840 -0.013 0.000 0.765 18 L CB -0.477 41.598 42.059 0.027 0.000 0.904 18 L HN 0.260 nan 8.230 nan 0.000 0.437 19 A N -2.375 120.451 122.820 0.011 0.000 2.577 19 A HA 0.065 4.386 4.320 0.003 0.000 0.280 19 A C 0.370 177.902 177.584 -0.087 0.000 1.331 19 A CA -0.340 51.696 52.037 -0.002 0.000 0.935 19 A CB -0.574 18.419 19.000 -0.011 0.000 1.082 19 A HN 0.254 nan 8.150 nan 0.000 0.525 20 H N 0.750 119.675 119.070 -0.241 0.000 2.610 20 H HA 0.188 4.745 4.556 0.002 0.000 0.336 20 H C -1.840 173.258 175.328 -0.383 0.000 1.087 20 H CA -1.425 54.436 56.048 -0.311 0.000 1.405 20 H CB 1.542 31.080 29.762 -0.372 0.000 1.460 20 H HN 0.035 nan 8.280 nan 0.000 0.538 21 P HA -0.220 nan 4.420 nan 0.000 0.216 21 P C 1.469 178.499 177.300 -0.451 0.000 1.157 21 P CA 1.314 63.979 63.100 -0.724 0.000 0.880 21 P CB -0.159 30.745 31.700 -1.327 0.000 0.791 22 F N -0.095 119.621 119.950 -0.389 0.000 2.065 22 F HA -0.250 4.278 4.527 0.003 0.000 0.298 22 F C 2.162 177.763 175.800 -0.330 0.000 1.112 22 F CA 1.475 59.424 58.000 -0.085 0.000 1.212 22 F CB -0.755 38.340 39.000 0.159 0.000 0.975 22 F HN -0.296 nan 8.300 nan 0.000 0.476 23 V N 0.211 119.959 119.914 -0.278 0.000 2.295 23 V HA -0.340 3.781 4.120 0.003 0.000 0.246 23 V C 2.636 178.472 176.094 -0.431 0.000 1.049 23 V CA 1.856 63.838 62.300 -0.531 0.000 1.024 23 V CB -1.400 29.914 31.823 -0.848 0.000 0.648 23 V HN 0.500 nan 8.190 nan 0.000 0.447 24 A N -0.433 122.073 122.820 -0.523 0.000 1.883 24 A HA -0.282 4.040 4.320 0.003 0.000 0.217 24 A C 2.148 179.590 177.584 -0.237 0.000 1.186 24 A CA 2.109 53.845 52.037 -0.502 0.000 0.624 24 A CB -0.572 18.238 19.000 -0.316 0.000 0.822 24 A HN 0.642 nan 8.150 nan 0.000 0.444 25 E N -0.500 119.569 120.200 -0.217 0.000 2.110 25 E HA -0.141 4.210 4.350 0.003 0.000 0.193 25 E C 2.004 178.496 176.600 -0.179 0.000 0.988 25 E CA 0.873 57.179 56.400 -0.156 0.000 0.804 25 E CB -0.241 29.372 29.700 -0.145 0.000 0.745 25 E HN 0.640 nan 8.360 nan 0.000 0.458 26 L N -0.057 120.976 121.223 -0.317 0.000 1.976 26 L HA -0.227 4.114 4.340 0.003 0.000 0.209 26 L C 2.206 178.939 176.870 -0.229 0.000 1.071 26 L CA 1.511 56.063 54.840 -0.480 0.000 0.746 26 L CB -0.224 41.446 42.059 -0.649 0.000 0.890 26 L HN 0.170 nan 8.230 nan 0.000 0.432 27 Y N -0.308 119.921 120.300 -0.119 0.000 2.224 27 Y HA -0.235 4.316 4.550 0.002 0.000 0.289 27 Y C 2.583 178.507 175.900 0.041 0.000 1.146 27 Y CA 1.385 59.502 58.100 0.028 0.000 1.182 27 Y CB -0.643 37.851 38.460 0.057 0.000 0.983 27 Y HN 0.294 nan 8.280 nan 0.000 0.524 28 A N -0.751 122.153 122.820 0.140 0.000 1.873 28 A HA 0.153 4.475 4.320 0.003 0.000 0.215 28 A C 2.161 179.787 177.584 0.071 0.000 1.186 28 A CA 1.925 54.017 52.037 0.091 0.000 0.616 28 A CB -1.091 17.935 19.000 0.044 0.000 0.823 28 A HN 0.673 nan 8.150 nan 0.000 0.442 29 G N -3.672 105.178 108.800 0.083 0.000 2.205 29 G HA2 -0.166 3.796 3.960 0.003 0.000 0.180 29 G HA3 -0.166 3.796 3.960 0.003 0.000 0.180 29 G C 0.777 175.711 174.900 0.056 0.000 1.004 29 G CA 0.779 45.933 45.100 0.090 0.000 0.670 29 G HN 0.425 nan 8.290 nan 0.000 0.496 30 T N 0.546 115.123 114.554 0.039 0.000 3.067 30 T HA 0.197 4.549 4.350 0.003 0.000 0.261 30 T C 1.114 175.823 174.700 0.016 0.000 1.110 30 T CA 0.581 62.688 62.100 0.010 0.000 1.113 30 T CB 0.102 68.965 68.868 -0.009 0.000 0.917 30 T HN 0.367 nan 8.240 nan 0.000 0.499 31 L N 3.735 124.971 121.223 0.022 0.000 2.534 31 L HA 0.202 4.543 4.340 0.003 0.000 0.271 31 L C -2.296 174.606 176.870 0.052 0.000 1.178 31 L CA -1.706 53.087 54.840 -0.080 0.000 0.907 31 L CB 0.102 41.927 42.059 -0.390 0.000 1.164 31 L HN -0.096 nan 8.230 nan 0.000 0.482 32 P HA -0.044 nan 4.420 nan 0.000 0.265 32 P C 0.429 177.801 177.300 0.120 0.000 1.193 32 P CA -0.045 63.073 63.100 0.031 0.000 0.765 32 P CB 0.551 32.236 31.700 -0.024 0.000 0.823 33 M N 3.376 123.072 119.600 0.160 0.000 2.267 33 M HA -0.177 4.305 4.480 0.003 0.000 0.263 33 M C 1.424 177.874 176.300 0.250 0.000 1.063 33 M CA 1.854 57.308 55.300 0.257 0.000 1.090 33 M CB -0.800 31.902 32.600 0.170 0.000 1.392 33 M HN 0.241 nan 8.290 nan 0.000 0.422 34 E N 0.186 120.477 120.200 0.152 0.000 2.106 34 E HA -0.159 4.192 4.350 0.003 0.000 0.192 34 E C 1.997 178.705 176.600 0.180 0.000 0.984 34 E CA 1.089 57.572 56.400 0.138 0.000 0.806 34 E CB -0.323 29.417 29.700 0.067 0.000 0.750 34 E HN 0.606 nan 8.360 nan 0.000 0.458 35 K N -0.086 120.406 120.400 0.153 0.000 2.057 35 K HA -0.106 4.215 4.320 0.003 0.000 0.206 35 K C 2.096 178.936 176.600 0.400 0.000 1.050 35 K CA 0.938 57.361 56.287 0.227 0.000 0.935 35 K CB -0.276 32.252 32.500 0.047 0.000 0.715 35 K HN 0.050 nan 8.250 nan 0.000 0.439 36 F N 2.599 122.629 119.950 0.132 0.000 2.146 36 F HA -0.142 4.387 4.527 0.003 0.000 0.298 36 F C 1.915 177.887 175.800 0.287 0.000 1.096 36 F CA 1.464 59.566 58.000 0.169 0.000 1.275 36 F CB 0.081 39.062 39.000 -0.032 0.000 1.008 36 F HN -0.143 nan 8.300 nan 0.000 0.480 37 K N -0.895 119.648 120.400 0.238 0.000 2.002 37 K HA -0.251 4.071 4.320 0.003 0.000 0.209 37 K C 2.049 178.700 176.600 0.084 0.000 1.048 37 K CA 1.897 58.250 56.287 0.111 0.000 0.930 37 K CB -0.936 31.666 32.500 0.170 0.000 0.714 37 K HN 0.346 nan 8.250 nan 0.000 0.438 38 Y N 0.872 121.212 120.300 0.067 0.000 2.114 38 Y HA -0.374 4.177 4.550 0.002 0.000 0.282 38 Y C 2.303 178.215 175.900 0.022 0.000 1.165 38 Y CA 1.882 60.008 58.100 0.044 0.000 1.148 38 Y CB -0.734 37.768 38.460 0.071 0.000 0.972 38 Y HN 0.170 nan 8.280 nan 0.000 0.504 39 Y N 0.065 120.331 120.300 -0.058 0.000 2.181 39 Y HA -0.252 4.299 4.550 0.002 0.000 0.288 39 Y C 2.139 177.888 175.900 -0.252 0.000 1.146 39 Y CA 1.931 59.917 58.100 -0.190 0.000 1.164 39 Y CB -0.629 37.871 38.460 0.067 0.000 0.982 39 Y HN 0.196 nan 8.280 nan 0.000 0.515 40 L N -0.629 120.370 121.223 -0.373 0.000 2.083 40 L HA -0.244 4.097 4.340 0.003 0.000 0.209 40 L C 2.338 179.006 176.870 -0.336 0.000 1.083 40 L CA 0.735 55.331 54.840 -0.408 0.000 0.752 40 L CB -0.640 41.242 42.059 -0.296 0.000 0.899 40 L HN 0.325 nan 8.230 nan 0.000 0.433 41 L N -0.465 120.595 121.223 -0.273 0.000 2.017 41 L HA -0.216 4.125 4.340 0.003 0.000 0.208 41 L C 2.703 179.409 176.870 -0.272 0.000 1.073 41 L CA 1.715 56.421 54.840 -0.223 0.000 0.745 41 L CB -1.424 40.528 42.059 -0.177 0.000 0.894 41 L HN 0.387 nan 8.230 nan 0.000 0.432 42 Q N -0.666 118.886 119.800 -0.413 0.000 2.291 42 Q HA -0.179 4.163 4.340 0.003 0.000 0.206 42 Q C 1.774 177.662 176.000 -0.187 0.000 0.976 42 Q CA 1.084 56.688 55.803 -0.330 0.000 0.875 42 Q CB -0.185 28.251 28.738 -0.503 0.000 0.927 42 Q HN 0.494 nan 8.270 nan 0.000 0.450 43 D N -0.744 119.438 120.400 -0.364 0.000 2.149 43 D HA -0.093 4.549 4.640 0.003 0.000 0.206 43 D C 1.659 177.715 176.300 -0.407 0.000 0.967 43 D CA 0.473 54.201 54.000 -0.453 0.000 0.848 43 D CB -0.156 40.127 40.800 -0.862 0.000 0.998 43 D HN 0.178 nan 8.370 nan 0.000 0.474 44 Y N 2.123 122.129 120.300 -0.490 0.000 2.207 44 Y HA -0.263 4.288 4.550 0.003 0.000 0.287 44 Y C 1.717 177.476 175.900 -0.234 0.000 1.156 44 Y CA 2.215 60.097 58.100 -0.363 0.000 1.182 44 Y CB -0.332 37.985 38.460 -0.239 0.000 0.979 44 Y HN 0.118 nan 8.280 nan 0.000 0.521 45 N N -1.825 116.796 118.700 -0.133 0.000 2.354 45 N HA -0.210 4.531 4.740 0.003 0.000 0.179 45 N C 1.660 177.066 175.510 -0.174 0.000 1.021 45 N CA 1.270 54.235 53.050 -0.143 0.000 0.887 45 N CB -1.242 37.207 38.487 -0.063 0.000 0.974 45 N HN 0.442 nan 8.380 nan 0.000 0.437 46 Y N 1.124 121.252 120.300 -0.285 0.000 2.200 46 Y HA 0.060 4.611 4.550 0.002 0.000 0.290 46 Y C 1.763 177.445 175.900 -0.364 0.000 1.137 46 Y CA 1.290 59.188 58.100 -0.337 0.000 1.163 46 Y CB -0.273 37.915 38.460 -0.453 0.000 0.988 46 Y HN 0.056 nan 8.280 nan 0.000 0.518 47 L N -1.180 119.721 121.223 -0.537 0.000 2.201 47 L HA -0.175 4.167 4.340 0.003 0.000 0.212 47 L C 2.324 178.939 176.870 -0.426 0.000 1.105 47 L CA 0.665 55.174 54.840 -0.551 0.000 0.775 47 L CB -0.530 41.264 42.059 -0.443 0.000 0.913 47 L HN 0.116 nan 8.230 nan 0.000 0.440 48 V N 0.022 119.671 119.914 -0.441 0.000 2.237 48 V HA -0.301 3.820 4.120 0.003 0.000 0.245 48 V C 2.173 178.114 176.094 -0.256 0.000 1.046 48 V CA 1.984 64.085 62.300 -0.332 0.000 1.007 48 V CB -0.610 31.041 31.823 -0.287 0.000 0.638 48 V HN 0.519 nan 8.190 nan 0.000 0.445 49 N N -0.643 117.893 118.700 -0.275 0.000 2.289 49 N HA -0.160 4.581 4.740 0.003 0.000 0.184 49 N C 1.699 177.031 175.510 -0.296 0.000 1.016 49 N CA 1.390 54.288 53.050 -0.254 0.000 0.872 49 N CB -0.332 38.016 38.487 -0.232 0.000 0.973 49 N HN 0.529 nan 8.380 nan 0.000 0.433 50 F N 1.866 121.471 119.950 -0.574 0.000 2.186 50 F HA -0.067 4.462 4.527 0.002 0.000 0.299 50 F C 2.255 177.857 175.800 -0.330 0.000 1.090 50 F CA 0.971 58.631 58.000 -0.567 0.000 1.307 50 F CB -0.155 38.363 39.000 -0.804 0.000 1.019 50 F HN -0.010 nan 8.300 nan 0.000 0.489 51 A N 0.408 123.139 122.820 -0.148 0.000 1.858 51 A HA -0.202 4.119 4.320 0.003 0.000 0.216 51 A C 2.258 179.744 177.584 -0.164 0.000 1.190 51 A CA 1.861 53.824 52.037 -0.124 0.000 0.617 51 A CB -0.696 18.250 19.000 -0.090 0.000 0.827 51 A HN 0.404 nan 8.150 nan 0.000 0.443 52 K N -0.229 120.069 120.400 -0.169 0.000 2.044 52 K HA -0.156 4.165 4.320 0.003 0.000 0.210 52 K C 2.330 178.821 176.600 -0.182 0.000 1.049 52 K CA 1.285 57.482 56.287 -0.150 0.000 0.927 52 K CB -0.437 31.979 32.500 -0.140 0.000 0.713 52 K HN 0.448 nan 8.250 nan 0.000 0.443 53 A N 1.551 124.216 122.820 -0.258 0.000 1.892 53 A HA -0.191 4.130 4.320 0.003 0.000 0.218 53 A C 2.172 179.590 177.584 -0.277 0.000 1.188 53 A CA 1.553 53.415 52.037 -0.293 0.000 0.631 53 A CB -0.763 17.988 19.000 -0.415 0.000 0.822 53 A HN 0.197 nan 8.150 nan 0.000 0.447 54 L N -0.442 120.585 121.223 -0.327 0.000 2.141 54 L HA -0.137 4.205 4.340 0.003 0.000 0.209 54 L C 2.838 179.643 176.870 -0.108 0.000 1.094 54 L CA 1.240 55.944 54.840 -0.226 0.000 0.763 54 L CB -0.328 41.600 42.059 -0.218 0.000 0.908 54 L HN 0.346 nan 8.230 nan 0.000 0.437 55 S N 0.183 115.822 115.700 -0.102 0.000 2.348 55 S HA -0.152 4.319 4.470 0.003 0.000 0.221 55 S C 1.975 176.541 174.600 -0.057 0.000 1.033 55 S CA 1.164 59.327 58.200 -0.061 0.000 1.010 55 S CB -0.398 62.766 63.200 -0.059 0.000 0.891 55 S HN 0.266 nan 8.310 nan 0.000 0.442 56 L N 1.343 122.520 121.223 -0.078 0.000 2.013 56 L HA -0.257 4.085 4.340 0.003 0.000 0.212 56 L C 2.852 179.700 176.870 -0.038 0.000 1.073 56 L CA 1.435 56.235 54.840 -0.066 0.000 0.753 56 L CB -0.814 41.191 42.059 -0.089 0.000 0.890 56 L HN 0.358 nan 8.230 nan 0.000 0.432 57 A N -0.143 122.653 122.820 -0.041 0.000 1.865 57 A HA -0.258 4.063 4.320 0.003 0.000 0.217 57 A C 2.518 180.195 177.584 0.155 0.000 1.191 57 A CA 2.107 54.172 52.037 0.048 0.000 0.623 57 A CB -0.911 18.068 19.000 -0.035 0.000 0.826 57 A HN 0.451 nan 8.150 nan 0.000 0.444 58 A N 0.276 123.140 122.820 0.074 0.000 1.940 58 A HA -0.127 4.195 4.320 0.003 0.000 0.219 58 A C 2.469 180.030 177.584 -0.038 0.000 1.176 58 A CA 2.478 54.530 52.037 0.026 0.000 0.631 58 A CB -1.117 17.882 19.000 -0.001 0.000 0.814 58 A HN 1.197 nan 8.150 nan 0.000 0.446 59 S N 0.204 115.885 115.700 -0.032 0.000 2.465 59 S HA -0.157 4.315 4.470 0.003 0.000 0.241 59 S C 1.175 175.738 174.600 -0.062 0.000 1.000 59 S CA 1.098 59.269 58.200 -0.049 0.000 0.964 59 S CB -0.305 62.870 63.200 -0.042 0.000 0.763 59 S HN 0.751 nan 8.310 nan 0.000 0.512 60 R N 0.229 120.693 120.500 -0.061 0.000 2.648 60 R HA 0.652 4.993 4.340 0.003 0.000 0.341 60 R C -0.428 175.779 176.300 -0.156 0.000 1.154 60 R CA -0.161 55.891 56.100 -0.081 0.000 1.228 60 R CB -0.054 30.222 30.300 -0.040 0.000 1.311 60 R HN 0.216 nan 8.270 nan 0.000 0.659 61 A N 1.937 124.560 122.820 -0.327 0.000 2.363 61 A HA 0.482 4.803 4.320 0.003 0.000 0.270 61 A C -1.502 175.784 177.584 -0.498 0.000 1.121 61 A CA -1.430 50.146 52.037 -0.768 0.000 0.800 61 A CB 0.633 19.010 19.000 -1.037 0.000 1.052 61 A HN 0.134 nan 8.150 nan 0.000 0.493 62 P HA -0.118 nan 4.420 nan 0.000 0.216 62 P C 0.681 177.851 177.300 -0.217 0.000 1.153 62 P CA 1.913 64.857 63.100 -0.260 0.000 0.858 62 P CB 0.073 31.655 31.700 -0.197 0.000 0.789 63 S N -2.610 112.928 115.700 -0.268 0.000 2.739 63 S HA 0.325 4.797 4.470 0.003 0.000 0.306 63 S C 1.137 175.618 174.600 -0.197 0.000 1.115 63 S CA -0.815 57.277 58.200 -0.181 0.000 0.985 63 S CB 1.245 64.366 63.200 -0.130 0.000 1.133 63 S HN -0.191 nan 8.310 nan 0.000 0.541 64 V N 1.057 120.891 119.914 -0.133 0.000 2.323 64 V HA -0.105 4.017 4.120 0.003 0.000 0.244 64 V C 2.110 178.135 176.094 -0.114 0.000 1.041 64 V CA 2.076 64.307 62.300 -0.116 0.000 1.025 64 V CB -1.108 30.666 31.823 -0.081 0.000 0.656 64 V HN 0.847 nan 8.190 nan 0.000 0.451 65 D N 0.418 120.761 120.400 -0.094 0.000 2.106 65 D HA -0.176 4.465 4.640 0.003 0.000 0.191 65 D C 1.921 178.168 176.300 -0.088 0.000 0.997 65 D CA 1.284 55.241 54.000 -0.072 0.000 0.834 65 D CB -0.412 40.361 40.800 -0.046 0.000 0.956 65 D HN 0.221 nan 8.370 nan 0.000 0.448 66 L N 0.271 121.404 121.223 -0.151 0.000 2.191 66 L HA -0.071 4.270 4.340 0.003 0.000 0.212 66 L C 2.296 179.027 176.870 -0.231 0.000 1.103 66 L CA 1.100 55.813 54.840 -0.212 0.000 0.769 66 L CB -0.654 41.100 42.059 -0.508 0.000 0.908 66 L HN 0.148 nan 8.230 nan 0.000 0.438 67 M N -0.892 118.564 119.600 -0.239 0.000 2.132 67 M HA -0.234 4.247 4.480 0.003 0.000 0.263 67 M C 2.205 178.463 176.300 -0.072 0.000 1.065 67 M CA 1.601 56.804 55.300 -0.161 0.000 1.122 67 M CB -0.039 32.469 32.600 -0.153 0.000 1.365 67 M HN 0.154 nan 8.290 nan 0.000 0.411 68 K N -0.545 119.816 120.400 -0.066 0.000 2.009 68 K HA -0.152 4.169 4.320 0.003 0.000 0.210 68 K C 1.806 178.399 176.600 -0.011 0.000 1.049 68 K CA 2.113 58.377 56.287 -0.038 0.000 0.929 68 K CB -0.718 31.759 32.500 -0.038 0.000 0.714 68 K HN 0.389 nan 8.250 nan 0.000 0.440 69 T N 1.446 115.999 114.554 -0.001 0.000 2.555 69 T HA -0.237 4.115 4.350 0.003 0.000 0.264 69 T C 2.092 176.815 174.700 0.037 0.000 1.083 69 T CA 1.853 63.966 62.100 0.021 0.000 1.179 69 T CB -0.529 68.370 68.868 0.050 0.000 0.863 69 T HN 0.407 nan 8.240 nan 0.000 0.412 70 A N 0.720 123.592 122.820 0.086 0.000 1.986 70 A HA -0.077 4.244 4.320 0.003 0.000 0.220 70 A C 2.241 179.854 177.584 0.048 0.000 1.171 70 A CA 1.445 53.538 52.037 0.092 0.000 0.640 70 A CB -0.763 18.362 19.000 0.208 0.000 0.811 70 A HN 0.384 nan 8.150 nan 0.000 0.451 71 L N 0.147 121.392 121.223 0.035 0.000 2.179 71 L HA -0.055 4.287 4.340 0.003 0.000 0.208 71 L C 2.443 179.356 176.870 0.072 0.000 1.096 71 L CA 2.327 57.187 54.840 0.033 0.000 0.779 71 L CB -0.498 41.560 42.059 -0.002 0.000 0.922 71 L HN 0.708 nan 8.230 nan 0.000 0.443 72 E N -1.292 118.944 120.200 0.059 0.000 2.122 72 E HA -0.206 4.145 4.350 0.003 0.000 0.190 72 E C 2.073 178.726 176.600 0.089 0.000 0.977 72 E CA 0.793 57.247 56.400 0.090 0.000 0.820 72 E CB -0.581 29.147 29.700 0.047 0.000 0.770 72 E HN 0.310 nan 8.360 nan 0.000 0.462 73 L N 1.036 122.285 121.223 0.042 0.000 2.265 73 L HA -0.001 4.341 4.340 0.003 0.000 0.215 73 L C 2.162 179.124 176.870 0.154 0.000 1.117 73 L CA 1.654 56.507 54.840 0.021 0.000 0.782 73 L CB -0.388 41.639 42.059 -0.054 0.000 0.914 73 L HN 0.305 nan 8.230 nan 0.000 0.441 74 A N -1.476 121.419 122.820 0.124 0.000 1.843 74 A HA -0.198 4.124 4.320 0.003 0.000 0.213 74 A C 2.247 179.924 177.584 0.155 0.000 1.239 74 A CA 1.194 53.304 52.037 0.123 0.000 0.606 74 A CB -1.273 17.765 19.000 0.063 0.000 0.903 74 A HN 0.472 nan 8.150 nan 0.000 0.455 75 Y N 1.095 121.418 120.300 0.038 0.000 2.256 75 Y HA -0.143 4.408 4.550 0.002 0.000 0.288 75 Y C 2.359 178.295 175.900 0.059 0.000 1.155 75 Y CA 1.413 59.535 58.100 0.036 0.000 1.203 75 Y CB -0.386 38.086 38.460 0.020 0.000 0.980 75 Y HN 0.286 nan 8.280 nan 0.000 0.530 76 G N -1.412 107.453 108.800 0.108 0.000 2.432 76 G HA2 -0.238 3.724 3.960 0.003 0.000 0.219 76 G HA3 -0.238 3.724 3.960 0.003 0.000 0.219 76 G C 1.590 176.529 174.900 0.066 0.000 1.135 76 G CA 1.394 46.527 45.100 0.056 0.000 0.767 76 G HN 0.415 nan 8.290 nan 0.000 0.550 77 T N 0.764 115.400 114.554 0.137 0.000 2.857 77 T HA -0.056 4.296 4.350 0.003 0.000 0.266 77 T C 2.552 177.270 174.700 0.031 0.000 1.048 77 T CA 1.007 63.204 62.100 0.162 0.000 1.139 77 T CB -0.092 68.932 68.868 0.260 0.000 0.874 77 T HN 0.088 nan 8.240 nan 0.000 0.455 78 V N 2.404 122.280 119.914 -0.064 0.000 2.358 78 V HA -0.181 3.941 4.120 0.003 0.000 0.246 78 V C 2.967 178.952 176.094 -0.181 0.000 1.047 78 V CA 2.149 64.362 62.300 -0.145 0.000 1.035 78 V CB -1.315 30.370 31.823 -0.231 0.000 0.658 78 V HN 0.716 nan 8.190 nan 0.000 0.452 79 T N -1.496 112.890 114.554 -0.281 0.000 2.781 79 T HA 0.037 4.389 4.350 0.003 0.000 0.252 79 T C 1.995 176.658 174.700 -0.062 0.000 1.039 79 T CA 1.165 63.143 62.100 -0.203 0.000 1.147 79 T CB -0.944 67.772 68.868 -0.252 0.000 0.865 79 T HN 0.407 nan 8.240 nan 0.000 0.423 80 G N 1.295 110.082 108.800 -0.022 0.000 2.575 80 G HA2 -0.148 3.813 3.960 0.003 0.000 0.215 80 G HA3 -0.148 3.813 3.960 0.003 0.000 0.215 80 G C 1.590 176.499 174.900 0.016 0.000 1.262 80 G CA 0.779 45.892 45.100 0.022 0.000 0.807 80 G HN 0.588 nan 8.290 nan 0.000 0.567 81 E N -0.292 119.948 120.200 0.067 0.000 2.028 81 E HA -0.074 4.277 4.350 0.003 0.000 0.191 81 E C 2.825 179.535 176.600 0.184 0.000 0.988 81 E CA 0.920 57.367 56.400 0.079 0.000 0.799 81 E CB -0.178 29.621 29.700 0.165 0.000 0.755 81 E HN 0.274 nan 8.360 nan 0.000 0.447 82 M N 0.352 120.061 119.600 0.182 0.000 2.117 82 M HA -0.120 4.361 4.480 0.003 0.000 0.262 82 M C 2.464 178.945 176.300 0.301 0.000 1.065 82 M CA 1.200 56.665 55.300 0.275 0.000 1.114 82 M CB -0.963 31.704 32.600 0.112 0.000 1.361 82 M HN 0.065 nan 8.290 nan 0.000 0.408 83 A N 0.498 123.405 122.820 0.146 0.000 1.930 83 A HA -0.167 4.155 4.320 0.003 0.000 0.217 83 A C 2.087 179.722 177.584 0.086 0.000 1.175 83 A CA 1.767 53.865 52.037 0.101 0.000 0.627 83 A CB -1.065 17.960 19.000 0.041 0.000 0.815 83 A HN 0.626 nan 8.150 nan 0.000 0.443 84 N N -1.353 117.372 118.700 0.041 0.000 2.043 84 N HA -0.223 4.518 4.740 0.003 0.000 0.193 84 N C 1.749 177.285 175.510 0.044 0.000 1.037 84 N CA 1.878 54.912 53.050 -0.026 0.000 0.851 84 N CB -0.288 38.087 38.487 -0.185 0.000 1.027 84 N HN 0.610 nan 8.380 nan 0.000 0.422 85 Y N 1.151 121.537 120.300 0.142 0.000 2.165 85 Y HA -0.177 4.375 4.550 0.003 0.000 0.286 85 Y C 2.374 178.315 175.900 0.068 0.000 1.155 85 Y CA 1.392 59.595 58.100 0.172 0.000 1.164 85 Y CB -0.035 38.581 38.460 0.259 0.000 0.978 85 Y HN 0.245 nan 8.280 nan 0.000 0.513 86 E N -0.328 119.977 120.200 0.174 0.000 2.153 86 E HA -0.208 4.144 4.350 0.003 0.000 0.194 86 E C 2.258 178.881 176.600 0.038 0.000 0.988 86 E CA 0.914 57.309 56.400 -0.009 0.000 0.811 86 E CB -0.198 29.491 29.700 -0.018 0.000 0.746 86 E HN 0.495 nan 8.360 nan 0.000 0.466 87 A N 0.740 123.610 122.820 0.084 0.000 1.898 87 A HA -0.069 4.253 4.320 0.003 0.000 0.214 87 A C 2.125 179.789 177.584 0.134 0.000 1.183 87 A CA 0.657 52.748 52.037 0.091 0.000 0.622 87 A CB -0.457 18.594 19.000 0.085 0.000 0.824 87 A HN 0.123 nan 8.150 nan 0.000 0.444 88 L N -0.446 120.887 121.223 0.183 0.000 2.079 88 L HA -0.214 4.128 4.340 0.003 0.000 0.210 88 L C 2.532 179.547 176.870 0.241 0.000 1.081 88 L CA 1.078 56.082 54.840 0.273 0.000 0.752 88 L CB -0.593 41.694 42.059 0.379 0.000 0.896 88 L HN 0.374 nan 8.230 nan 0.000 0.433 89 L N -0.745 120.573 121.223 0.158 0.000 2.017 89 L HA -0.202 4.139 4.340 0.003 0.000 0.208 89 L C 2.813 179.734 176.870 0.085 0.000 1.073 89 L CA 1.139 56.034 54.840 0.092 0.000 0.745 89 L CB -0.545 41.513 42.059 -0.002 0.000 0.894 89 L HN 0.179 nan 8.230 nan 0.000 0.432 90 K N 0.302 120.744 120.400 0.070 0.000 2.020 90 K HA -0.211 4.110 4.320 0.003 0.000 0.212 90 K C 1.945 178.596 176.600 0.084 0.000 1.050 90 K CA 1.544 57.867 56.287 0.061 0.000 0.929 90 K CB -0.383 32.146 32.500 0.049 0.000 0.714 90 K HN 0.413 nan 8.250 nan 0.000 0.443 91 E N 0.361 120.632 120.200 0.118 0.000 2.118 91 E HA -0.146 4.206 4.350 0.003 0.000 0.195 91 E C 1.944 178.627 176.600 0.138 0.000 0.992 91 E CA 0.951 57.429 56.400 0.131 0.000 0.804 91 E CB 0.036 29.850 29.700 0.190 0.000 0.741 91 E HN -0.002 nan 8.360 nan 0.000 0.458 92 V N -0.464 119.555 119.914 0.174 0.000 3.129 92 V HA -0.019 4.103 4.120 0.003 0.000 0.259 92 V C 1.423 177.589 176.094 0.121 0.000 1.116 92 V CA 1.289 63.700 62.300 0.184 0.000 1.127 92 V CB 0.383 32.368 31.823 0.270 0.000 0.742 92 V HN 0.563 nan 8.190 nan 0.000 0.474 93 G N -0.340 108.515 108.800 0.091 0.000 2.148 93 G HA2 -0.173 3.789 3.960 0.003 0.000 0.203 93 G HA3 -0.173 3.789 3.960 0.003 0.000 0.203 93 G C -0.044 174.885 174.900 0.048 0.000 0.993 93 G CA 0.115 45.252 45.100 0.061 0.000 0.661 93 G HN 0.400 nan 8.290 nan 0.000 0.518 94 L N 0.715 121.968 121.223 0.050 0.000 2.335 94 L HA 0.856 5.197 4.340 0.003 0.000 0.268 94 L C 0.951 177.822 176.870 0.001 0.000 1.016 94 L CA -0.386 54.469 54.840 0.025 0.000 0.805 94 L CB 1.863 43.936 42.059 0.024 0.000 1.311 94 L HN 0.404 nan 8.230 nan 0.000 0.456 95 S N -0.911 114.775 115.700 -0.023 0.000 2.709 95 S HA 0.492 4.964 4.470 0.003 0.000 0.302 95 S C 0.510 175.052 174.600 -0.096 0.000 1.127 95 S CA -0.898 57.274 58.200 -0.048 0.000 0.905 95 S CB 1.296 64.478 63.200 -0.031 0.000 1.151 95 S HN 0.544 nan 8.310 nan 0.000 0.510 96 L N 0.450 121.595 121.223 -0.130 0.000 2.217 96 L HA 0.056 4.398 4.340 0.003 0.000 0.211 96 L C 2.939 179.757 176.870 -0.086 0.000 1.107 96 L CA 0.853 55.581 54.840 -0.187 0.000 0.783 96 L CB -0.428 41.507 42.059 -0.207 0.000 0.919 96 L HN 0.795 nan 8.230 nan 0.000 0.442 97 R N 0.455 120.925 120.500 -0.050 0.000 2.062 97 R HA -0.169 4.172 4.340 0.003 0.000 0.231 97 R C 1.821 178.109 176.300 -0.020 0.000 1.136 97 R CA 1.796 57.882 56.100 -0.023 0.000 0.948 97 R CB -0.153 30.138 30.300 -0.014 0.000 0.845 97 R HN 0.331 nan 8.270 nan 0.000 0.430 98 D N 0.273 120.660 120.400 -0.023 0.000 2.133 98 D HA -0.213 4.428 4.640 0.003 0.000 0.192 98 D C 1.717 178.004 176.300 -0.022 0.000 1.001 98 D CA 1.744 55.734 54.000 -0.016 0.000 0.844 98 D CB -0.169 40.624 40.800 -0.012 0.000 0.944 98 D HN 0.410 nan 8.370 nan 0.000 0.447 99 A N 1.292 124.087 122.820 -0.042 0.000 1.902 99 A HA -0.069 4.253 4.320 0.003 0.000 0.217 99 A C 2.382 179.966 177.584 -0.000 0.000 1.181 99 A CA 2.328 54.343 52.037 -0.037 0.000 0.623 99 A CB -0.689 18.269 19.000 -0.071 0.000 0.818 99 A HN 0.262 nan 8.150 nan 0.000 0.443 100 A N -0.327 122.500 122.820 0.011 0.000 1.933 100 A HA -0.168 4.154 4.320 0.003 0.000 0.218 100 A C 1.878 179.467 177.584 0.008 0.000 1.175 100 A CA 1.652 53.705 52.037 0.026 0.000 0.628 100 A CB -0.462 18.555 19.000 0.027 0.000 0.814 100 A HN 0.645 nan 8.150 nan 0.000 0.444 101 E N -0.152 120.049 120.200 0.001 0.000 2.371 101 E HA 0.214 4.565 4.350 0.003 0.000 0.194 101 E C 0.777 177.377 176.600 -0.000 0.000 1.012 101 E CA 0.087 56.488 56.400 0.001 0.000 0.860 101 E CB -0.123 29.579 29.700 0.003 0.000 0.811 101 E HN 0.584 nan 8.360 nan 0.000 0.502 102 A N 2.257 125.072 122.820 -0.008 0.000 2.524 102 A HA -0.046 4.275 4.320 0.003 0.000 0.250 102 A C 0.068 177.642 177.584 -0.017 0.000 1.078 102 A CA 0.123 52.151 52.037 -0.015 0.000 0.761 102 A CB -0.005 18.968 19.000 -0.044 0.000 1.012 102 A HN 0.127 nan 8.150 nan 0.000 0.500 103 E N 3.447 123.646 120.200 -0.002 0.000 2.257 103 E HA 0.283 4.634 4.350 0.003 0.000 0.278 103 E C -2.304 174.290 176.600 -0.009 0.000 1.049 103 E CA -1.775 54.628 56.400 0.004 0.000 0.876 103 E CB 0.444 30.159 29.700 0.025 0.000 1.035 103 E HN 0.414 nan 8.360 nan 0.000 0.419 104 P HA 0.031 nan 4.420 nan 0.000 0.271 104 P C -0.973 176.327 177.300 -0.000 0.000 1.220 104 P CA -0.340 62.745 63.100 -0.025 0.000 0.768 104 P CB 0.529 32.225 31.700 -0.007 0.000 0.848 105 N N 2.749 121.441 118.700 -0.014 0.000 2.327 105 N HA 0.114 4.856 4.740 0.003 0.000 0.257 105 N C 1.081 176.610 175.510 0.032 0.000 1.281 105 N CA -0.232 52.836 53.050 0.031 0.000 0.942 105 N CB 0.373 38.896 38.487 0.061 0.000 1.199 105 N HN 0.059 nan 8.380 nan 0.000 0.532 106 R N -0.302 120.230 120.500 0.053 0.000 2.070 106 R HA -0.039 4.303 4.340 0.003 0.000 0.233 106 R C 1.938 178.287 176.300 0.082 0.000 1.137 106 R CA 1.002 57.141 56.100 0.066 0.000 0.945 106 R CB -1.682 28.662 30.300 0.074 0.000 0.845 106 R HN 0.503 nan 8.270 nan 0.000 0.430 107 V N 2.466 122.424 119.914 0.072 0.000 2.332 107 V HA -0.263 3.858 4.120 0.003 0.000 0.248 107 V C 2.322 178.517 176.094 0.169 0.000 1.055 107 V CA 1.935 64.310 62.300 0.125 0.000 1.038 107 V CB -0.659 31.198 31.823 0.057 0.000 0.651 107 V HN 0.321 nan 8.190 nan 0.000 0.450 108 N N 0.434 119.208 118.700 0.123 0.000 2.043 108 N HA -0.152 4.590 4.740 0.003 0.000 0.193 108 N C 1.738 177.325 175.510 0.128 0.000 1.037 108 N CA 1.829 55.002 53.050 0.205 0.000 0.851 108 N CB -0.435 38.118 38.487 0.110 0.000 1.027 108 N HN 0.303 nan 8.380 nan 0.000 0.422 109 V N 0.439 120.398 119.914 0.075 0.000 2.332 109 V HA -0.192 3.930 4.120 0.003 0.000 0.248 109 V C 2.391 178.510 176.094 0.042 0.000 1.055 109 V CA 1.822 64.150 62.300 0.047 0.000 1.038 109 V CB -0.742 31.106 31.823 0.042 0.000 0.651 109 V HN 0.298 nan 8.190 nan 0.000 0.450 110 S N -1.160 114.577 115.700 0.061 0.000 2.356 110 S HA -0.204 4.268 4.470 0.003 0.000 0.223 110 S C 1.939 176.441 174.600 -0.163 0.000 1.032 110 S CA 1.739 59.972 58.200 0.055 0.000 1.005 110 S CB -0.461 62.861 63.200 0.204 0.000 0.867 110 S HN 0.637 nan 8.310 nan 0.000 0.449 111 Y N 2.109 122.077 120.300 -0.553 0.000 2.200 111 Y HA 0.002 4.553 4.550 0.002 0.000 0.290 111 Y C 2.137 177.883 175.900 -0.257 0.000 1.137 111 Y CA 1.035 58.609 58.100 -0.876 0.000 1.163 111 Y CB -0.783 37.351 38.460 -0.542 0.000 0.988 111 Y HN 0.196 nan 8.280 nan 0.000 0.518 112 M N -0.526 119.021 119.600 -0.088 0.000 2.067 112 M HA -0.209 4.272 4.480 0.003 0.000 0.260 112 M C 2.499 178.750 176.300 -0.082 0.000 1.069 112 M CA 1.887 57.111 55.300 -0.126 0.000 1.117 112 M CB -0.734 31.822 32.600 -0.074 0.000 1.334 112 M HN 0.304 nan 8.290 nan 0.000 0.407 113 A N -0.264 122.538 122.820 -0.029 0.000 1.892 113 A HA -0.266 4.056 4.320 0.003 0.000 0.218 113 A C 2.032 179.632 177.584 0.027 0.000 1.188 113 A CA 1.930 53.968 52.037 0.000 0.000 0.631 113 A CB -1.335 17.687 19.000 0.037 0.000 0.822 113 A HN 0.616 nan 8.150 nan 0.000 0.447 114 Y N 0.339 120.609 120.300 -0.049 0.000 2.165 114 Y HA -0.191 4.361 4.550 0.002 0.000 0.286 114 Y C 2.026 177.944 175.900 0.029 0.000 1.155 114 Y CA 1.977 60.098 58.100 0.034 0.000 1.164 114 Y CB -0.263 38.256 38.460 0.098 0.000 0.978 114 Y HN 0.237 nan 8.280 nan 0.000 0.513 115 L N -0.046 121.194 121.223 0.029 0.000 2.005 115 L HA -0.235 4.106 4.340 0.003 0.000 0.207 115 L C 2.539 179.303 176.870 -0.177 0.000 1.072 115 L CA 1.713 56.502 54.840 -0.086 0.000 0.744 115 L CB -0.578 41.409 42.059 -0.119 0.000 0.895 115 L HN 0.139 nan 8.230 nan 0.000 0.433 116 K N -0.451 119.855 120.400 -0.156 0.000 2.009 116 K HA -0.214 4.107 4.320 0.003 0.000 0.210 116 K C 2.361 178.881 176.600 -0.134 0.000 1.049 116 K CA 1.784 57.984 56.287 -0.145 0.000 0.929 116 K CB -0.407 32.022 32.500 -0.118 0.000 0.714 116 K HN 0.162 nan 8.250 nan 0.000 0.440 117 S N 0.441 116.066 115.700 -0.126 0.000 2.369 117 S HA -0.225 4.247 4.470 0.003 0.000 0.225 117 S C 2.030 176.537 174.600 -0.155 0.000 1.043 117 S CA 2.308 60.437 58.200 -0.118 0.000 1.074 117 S CB -0.530 62.611 63.200 -0.100 0.000 0.962 117 S HN 0.315 nan 8.310 nan 0.000 0.433 118 T N 0.923 115.320 114.554 -0.262 0.000 2.684 118 T HA -0.140 4.211 4.350 0.003 0.000 0.267 118 T C 1.922 176.515 174.700 -0.178 0.000 1.036 118 T CA 1.689 63.636 62.100 -0.254 0.000 1.148 118 T CB -0.724 67.923 68.868 -0.369 0.000 0.863 118 T HN 0.578 nan 8.240 nan 0.000 0.436 119 C N 1.257 120.453 119.300 -0.174 0.000 2.472 119 C HA 0.379 4.840 4.460 0.003 0.000 0.278 119 C C 2.901 177.829 174.990 -0.104 0.000 1.447 119 C CA -0.082 58.848 59.018 -0.147 0.000 1.773 119 C CB -1.462 26.178 27.740 -0.166 0.000 1.793 119 C HN 0.629 nan 8.230 nan 0.000 0.544 120 A N -0.282 122.480 122.820 -0.096 0.000 2.044 120 A HA 0.293 4.614 4.320 0.003 0.000 0.213 120 A C 1.794 179.347 177.584 -0.052 0.000 1.169 120 A CA 0.888 52.884 52.037 -0.068 0.000 0.724 120 A CB -0.070 18.891 19.000 -0.065 0.000 0.840 120 A HN 0.566 nan 8.150 nan 0.000 0.463 121 L N -1.346 119.844 121.223 -0.055 0.000 2.803 121 L HA 0.232 4.574 4.340 0.003 0.000 0.246 121 L C 0.380 177.234 176.870 -0.027 0.000 1.100 121 L CA -0.125 54.695 54.840 -0.032 0.000 0.919 121 L CB 0.048 42.094 42.059 -0.022 0.000 1.285 121 L HN 0.091 nan 8.230 nan 0.000 0.522 122 E N 0.998 121.166 120.200 -0.053 0.000 2.330 122 E HA 0.352 4.703 4.350 0.003 0.000 0.256 122 E C 0.019 176.581 176.600 -0.063 0.000 1.146 122 E CA -0.327 56.034 56.400 -0.064 0.000 0.945 122 E CB 0.741 30.351 29.700 -0.151 0.000 1.182 122 E HN 0.035 nan 8.360 nan 0.000 0.480 123 G N 0.064 108.829 108.800 -0.058 0.000 2.544 123 G HA2 0.024 3.986 3.960 0.003 0.000 0.242 123 G HA3 0.024 3.986 3.960 0.003 0.000 0.242 123 G C 0.483 175.369 174.900 -0.024 0.000 1.247 123 G CA -0.314 44.783 45.100 -0.005 0.000 0.840 123 G HN 0.441 nan 8.290 nan 0.000 0.578 124 F N 1.721 121.586 119.950 -0.143 0.000 2.025 124 F HA -0.224 4.304 4.527 0.002 0.000 0.297 124 F C 2.375 178.071 175.800 -0.174 0.000 1.132 124 F CA 1.907 59.779 58.000 -0.213 0.000 1.191 124 F CB -0.555 38.238 39.000 -0.345 0.000 0.963 124 F HN 0.549 nan 8.300 nan 0.000 0.481 125 Y N 0.705 120.944 120.300 -0.102 0.000 2.241 125 Y HA -0.294 4.257 4.550 0.002 0.000 0.286 125 Y C 2.580 178.354 175.900 -0.209 0.000 1.166 125 Y CA 1.575 59.567 58.100 -0.181 0.000 1.203 125 Y CB -0.578 37.901 38.460 0.031 0.000 0.977 125 Y HN 0.309 nan 8.280 nan 0.000 0.529 126 Q N -1.257 118.492 119.800 -0.085 0.000 2.123 126 Q HA -0.159 4.182 4.340 0.003 0.000 0.199 126 Q C 2.389 178.158 176.000 -0.384 0.000 0.966 126 Q CA 1.547 57.160 55.803 -0.316 0.000 0.845 126 Q CB -0.506 27.930 28.738 -0.504 0.000 0.907 126 Q HN 0.517 nan 8.270 nan 0.000 0.439 127 C N 0.788 119.890 119.300 -0.330 0.000 2.440 127 C HA -0.052 4.410 4.460 0.003 0.000 0.278 127 C C 2.627 177.490 174.990 -0.212 0.000 1.295 127 C CA 0.358 59.214 59.018 -0.270 0.000 1.738 127 C CB -0.683 26.892 27.740 -0.275 0.000 1.987 127 C HN 0.508 nan 8.230 nan 0.000 0.492 128 M N 1.364 120.777 119.600 -0.311 0.000 2.159 128 M HA -0.074 4.408 4.480 0.003 0.000 0.263 128 M C 2.469 178.807 176.300 0.063 0.000 1.063 128 M CA 1.921 57.099 55.300 -0.204 0.000 1.110 128 M CB -1.493 30.898 32.600 -0.348 0.000 1.374 128 M HN 0.436 nan 8.290 nan 0.000 0.411 129 A N -0.160 122.735 122.820 0.125 0.000 2.067 129 A HA 0.151 4.473 4.320 0.003 0.000 0.219 129 A C 2.336 180.177 177.584 0.427 0.000 1.158 129 A CA 1.542 53.792 52.037 0.355 0.000 0.661 129 A CB -0.600 18.613 19.000 0.354 0.000 0.801 129 A HN 0.469 nan 8.150 nan 0.000 0.452 130 A N -0.563 122.427 122.820 0.284 0.000 2.016 130 A HA 0.212 4.534 4.320 0.003 0.000 0.217 130 A C 1.874 179.639 177.584 0.302 0.000 1.162 130 A CA 0.956 53.199 52.037 0.343 0.000 0.662 130 A CB -0.325 18.862 19.000 0.312 0.000 0.812 130 A HN 0.431 nan 8.150 nan 0.000 0.450 131 L N -0.791 120.570 121.223 0.229 0.000 2.509 131 L HA 0.069 4.410 4.340 0.003 0.000 0.222 131 L C 2.151 179.293 176.870 0.453 0.000 1.123 131 L CA -0.035 54.968 54.840 0.271 0.000 0.856 131 L CB -0.135 41.981 42.059 0.095 0.000 0.985 131 L HN 0.371 nan 8.230 nan 0.000 0.456 132 L N 1.071 122.567 121.223 0.456 0.000 2.005 132 L HA -0.012 4.329 4.340 0.003 0.000 0.207 132 L C -0.492 176.760 176.870 0.638 0.000 1.072 132 L CA 1.948 57.154 54.840 0.609 0.000 0.744 132 L CB -1.279 41.244 42.059 0.774 0.000 0.895 132 L HN 0.052 nan 8.230 nan 0.000 0.433 133 P HA -0.160 nan 4.420 nan 0.000 0.217 133 P C 1.794 179.212 177.300 0.197 0.000 1.148 133 P CA 1.838 65.074 63.100 0.227 0.000 0.828 133 P CB -0.329 31.299 31.700 -0.119 0.000 0.783 134 C N -2.048 117.389 119.300 0.227 0.000 2.418 134 C HA -0.145 4.317 4.460 0.003 0.000 0.280 134 C C 2.414 177.439 174.990 0.059 0.000 1.223 134 C CA 0.582 59.622 59.018 0.038 0.000 1.736 134 C CB -2.149 25.547 27.740 -0.072 0.000 2.056 134 C HN 0.137 nan 8.230 nan 0.000 0.459 135 F N -0.536 119.576 119.950 0.270 0.000 2.075 135 F HA -0.163 4.365 4.527 0.003 0.000 0.297 135 F C 2.514 178.636 175.800 0.537 0.000 1.113 135 F CA 1.885 60.085 58.000 0.332 0.000 1.218 135 F CB -0.579 38.538 39.000 0.195 0.000 0.984 135 F HN 0.319 nan 8.300 nan 0.000 0.472 136 W N 1.665 123.299 121.300 0.556 0.000 2.378 136 W HA -0.187 4.474 4.660 0.002 0.000 0.313 136 W C 2.903 179.723 176.519 0.502 0.000 1.197 136 W CA 1.967 59.645 57.345 0.556 0.000 1.304 136 W CB -1.152 28.722 29.460 0.690 0.000 1.148 136 W HN 0.126 nan 8.180 nan 0.000 0.494 137 S N -0.716 115.228 115.700 0.407 0.000 2.370 137 S HA -0.305 4.167 4.470 0.003 0.000 0.226 137 S C 1.910 176.637 174.600 0.212 0.000 1.033 137 S CA 1.555 59.715 58.200 -0.066 0.000 1.011 137 S CB -1.501 61.354 63.200 -0.574 0.000 0.852 137 S HN 0.232 nan 8.310 nan 0.000 0.457 138 Y N 2.472 122.851 120.300 0.132 0.000 2.274 138 Y HA 0.068 4.619 4.550 0.002 0.000 0.290 138 Y C 2.927 178.888 175.900 0.102 0.000 1.145 138 Y CA 0.238 58.349 58.100 0.018 0.000 1.203 138 Y CB -1.050 37.263 38.460 -0.244 0.000 0.984 138 Y HN 0.419 nan 8.280 nan 0.000 0.533 139 A N -0.265 122.878 122.820 0.539 0.000 1.855 139 A HA -0.229 4.093 4.320 0.003 0.000 0.215 139 A C 2.185 179.990 177.584 0.368 0.000 1.191 139 A CA 1.806 54.168 52.037 0.541 0.000 0.613 139 A CB -0.748 18.681 19.000 0.716 0.000 0.829 139 A HN 0.472 nan 8.150 nan 0.000 0.442 140 E N -0.446 119.983 120.200 0.382 0.000 2.204 140 E HA -0.126 4.226 4.350 0.003 0.000 0.194 140 E C 1.820 178.485 176.600 0.108 0.000 0.989 140 E CA 0.786 57.341 56.400 0.259 0.000 0.824 140 E CB -0.196 29.676 29.700 0.286 0.000 0.756 140 E HN 0.681 nan 8.360 nan 0.000 0.477 141 I N 0.754 121.361 120.570 0.062 0.000 2.142 141 I HA -0.285 3.887 4.170 0.003 0.000 0.240 141 I C 2.514 178.527 176.117 -0.174 0.000 1.078 141 I CA 1.136 62.402 61.300 -0.057 0.000 1.343 141 I CB -0.330 37.600 38.000 -0.117 0.000 1.046 141 I HN 0.153 nan 8.210 nan 0.000 0.405 142 A N -0.109 122.686 122.820 -0.042 0.000 1.978 142 A HA -0.282 4.039 4.320 0.003 0.000 0.220 142 A C 2.257 179.833 177.584 -0.012 0.000 1.170 142 A CA 2.009 54.053 52.037 0.012 0.000 0.636 142 A CB -0.640 18.508 19.000 0.247 0.000 0.810 142 A HN 0.523 nan 8.150 nan 0.000 0.448 143 E N -1.072 119.144 120.200 0.026 0.000 2.152 143 E HA -0.154 4.197 4.350 0.003 0.000 0.192 143 E C 2.183 178.748 176.600 -0.058 0.000 0.983 143 E CA 1.008 57.428 56.400 0.032 0.000 0.818 143 E CB 0.024 29.783 29.700 0.097 0.000 0.758 143 E HN 0.570 nan 8.360 nan 0.000 0.467 144 R N -0.761 119.645 120.500 -0.157 0.000 2.075 144 R HA 0.027 4.368 4.340 0.003 0.000 0.220 144 R C 1.572 177.589 176.300 -0.471 0.000 1.118 144 R CA 1.184 57.095 56.100 -0.316 0.000 0.986 144 R CB 0.162 30.212 30.300 -0.417 0.000 0.884 144 R HN 0.197 nan 8.270 nan 0.000 0.439 145 H N -1.172 117.697 119.070 -0.336 0.000 2.549 145 H HA 0.258 4.815 4.556 0.002 0.000 0.279 145 H C 1.370 176.549 175.328 -0.248 0.000 1.018 145 H CA 0.533 56.360 56.048 -0.368 0.000 1.175 145 H CB 0.882 30.268 29.762 -0.627 0.000 1.485 145 H HN 0.440 nan 8.280 nan 0.000 0.543 146 G N 0.876 109.623 108.800 -0.087 0.000 2.442 146 G HA2 -0.270 3.692 3.960 0.003 0.000 0.219 146 G HA3 -0.270 3.692 3.960 0.003 0.000 0.219 146 G C 1.920 176.902 174.900 0.138 0.000 1.141 146 G CA 0.855 46.023 45.100 0.113 0.000 0.763 146 G HN 0.457 nan 8.290 nan 0.000 0.554 147 G N 0.647 109.488 108.800 0.069 0.000 2.422 147 G HA2 -0.168 3.793 3.960 0.003 0.000 0.218 147 G HA3 -0.168 3.793 3.960 0.003 0.000 0.218 147 G C 1.763 176.717 174.900 0.090 0.000 1.146 147 G CA 1.012 46.150 45.100 0.065 0.000 0.769 147 G HN 0.500 nan 8.290 nan 0.000 0.547 148 K N 0.000 120.474 120.400 0.122 0.000 2.362 148 K HA 0.136 4.458 4.320 0.003 0.000 0.200 148 K C 2.307 178.995 176.600 0.147 0.000 1.046 148 K CA 0.146 56.514 56.287 0.134 0.000 0.952 148 K CB -0.177 32.424 32.500 0.169 0.000 0.753 148 K HN 0.296 nan 8.250 nan 0.000 0.466 149 L N 0.688 122.022 121.223 0.186 0.000 2.079 149 L HA -0.232 4.109 4.340 0.003 0.000 0.210 149 L C 2.658 179.584 176.870 0.092 0.000 1.081 149 L CA 1.278 56.213 54.840 0.157 0.000 0.752 149 L CB -0.501 41.666 42.059 0.180 0.000 0.896 149 L HN 0.239 nan 8.230 nan 0.000 0.433 150 R N 0.462 121.010 120.500 0.079 0.000 2.096 150 R HA -0.201 4.140 4.340 0.003 0.000 0.240 150 R C 1.900 178.225 176.300 0.042 0.000 1.139 150 R CA 1.735 57.867 56.100 0.054 0.000 0.952 150 R CB -0.078 30.250 30.300 0.047 0.000 0.854 150 R HN 0.295 nan 8.270 nan 0.000 0.436 151 E N 0.528 120.754 120.200 0.044 0.000 2.481 151 E HA -0.040 4.312 4.350 0.003 0.000 0.195 151 E C -0.145 176.469 176.600 0.023 0.000 1.047 151 E CA 0.002 56.420 56.400 0.030 0.000 0.867 151 E CB -0.309 29.409 29.700 0.030 0.000 0.858 151 E HN 0.273 nan 8.360 nan 0.000 0.513 152 N N 2.788 121.509 118.700 0.034 0.000 2.438 152 N HA -0.011 4.731 4.740 0.003 0.000 0.267 152 N C -1.708 173.791 175.510 -0.019 0.000 1.222 152 N CA -1.107 51.954 53.050 0.018 0.000 0.930 152 N CB 1.118 39.635 38.487 0.050 0.000 1.083 152 N HN -0.096 nan 8.380 nan 0.000 0.476 153 P HA 0.033 nan 4.420 nan 0.000 0.255 153 P C -0.289 176.937 177.300 -0.123 0.000 1.248 153 P CA 0.213 63.272 63.100 -0.069 0.000 0.807 153 P CB 0.424 32.083 31.700 -0.068 0.000 1.150 154 V N 2.571 122.351 119.914 -0.222 0.000 2.334 154 V HA 0.063 4.184 4.120 0.003 0.000 0.267 154 V C 2.036 178.006 176.094 -0.207 0.000 1.040 154 V CA -0.423 61.650 62.300 -0.380 0.000 0.866 154 V CB 0.195 31.377 31.823 -1.068 0.000 1.019 154 V HN 0.220 nan 8.190 nan 0.000 0.468 155 H N 4.696 123.672 119.070 -0.156 0.000 2.289 155 H HA -0.143 4.415 4.556 0.003 0.000 0.296 155 H C 1.791 177.111 175.328 -0.014 0.000 1.091 155 H CA 2.670 58.682 56.048 -0.059 0.000 1.274 155 H CB 0.405 30.146 29.762 -0.034 0.000 1.364 155 H HN 0.440 nan 8.280 nan 0.000 0.490 156 V N 1.136 121.082 119.914 0.052 0.000 2.324 156 V HA -0.305 3.817 4.120 0.003 0.000 0.250 156 V C 2.535 178.675 176.094 0.076 0.000 1.060 156 V CA 2.044 64.404 62.300 0.100 0.000 1.042 156 V CB -1.000 30.930 31.823 0.178 0.000 0.650 156 V HN 0.415 nan 8.190 nan 0.000 0.450 157 Y N 0.695 120.807 120.300 -0.313 0.000 2.181 157 Y HA -0.139 4.412 4.550 0.003 0.000 0.288 157 Y C 2.446 178.287 175.900 -0.098 0.000 1.146 157 Y CA 0.884 58.783 58.100 -0.334 0.000 1.164 157 Y CB -0.865 37.366 38.460 -0.381 0.000 0.982 157 Y HN 0.282 nan 8.280 nan 0.000 0.515 158 K N 0.224 120.642 120.400 0.030 0.000 2.057 158 K HA -0.190 4.132 4.320 0.003 0.000 0.206 158 K C 2.161 178.731 176.600 -0.049 0.000 1.050 158 K CA 1.442 57.719 56.287 -0.018 0.000 0.935 158 K CB -0.143 32.314 32.500 -0.072 0.000 0.715 158 K HN 0.171 nan 8.250 nan 0.000 0.439 159 K N 0.271 120.588 120.400 -0.138 0.000 2.148 159 K HA -0.199 4.123 4.320 0.003 0.000 0.204 159 K C 1.919 178.518 176.600 -0.002 0.000 1.050 159 K CA 1.219 57.435 56.287 -0.120 0.000 0.942 159 K CB -0.159 32.236 32.500 -0.174 0.000 0.724 159 K HN 0.243 nan 8.250 nan 0.000 0.446 160 W N 1.081 122.351 121.300 -0.051 0.000 2.354 160 W HA -0.170 4.492 4.660 0.002 0.000 0.315 160 W C 1.935 178.443 176.519 -0.017 0.000 1.206 160 W CA 2.360 59.719 57.345 0.023 0.000 1.290 160 W CB -0.525 29.072 29.460 0.229 0.000 1.152 160 W HN 0.134 nan 8.180 nan 0.000 0.489 161 A N 0.495 123.338 122.820 0.039 0.000 1.933 161 A HA -0.233 4.088 4.320 0.003 0.000 0.218 161 A C 2.162 179.621 177.584 -0.208 0.000 1.175 161 A CA 2.832 54.778 52.037 -0.151 0.000 0.628 161 A CB -1.673 17.325 19.000 -0.005 0.000 0.814 161 A HN 0.480 nan 8.150 nan 0.000 0.444 162 S N 0.051 115.647 115.700 -0.173 0.000 2.389 162 S HA -0.227 4.245 4.470 0.003 0.000 0.231 162 S C 1.768 176.217 174.600 -0.252 0.000 1.052 162 S CA 1.894 60.007 58.200 -0.146 0.000 1.053 162 S CB -1.247 61.883 63.200 -0.117 0.000 0.886 162 S HN 0.345 nan 8.310 nan 0.000 0.456 163 V N 1.091 120.701 119.914 -0.507 0.000 2.282 163 V HA -0.226 3.895 4.120 0.003 0.000 0.249 163 V C 2.333 178.060 176.094 -0.612 0.000 1.057 163 V CA 2.324 64.250 62.300 -0.624 0.000 1.032 163 V CB -1.163 30.069 31.823 -0.985 0.000 0.645 163 V HN 0.699 nan 8.190 nan 0.000 0.447 164 Y N -1.390 118.672 120.300 -0.396 0.000 2.516 164 Y HA 0.002 4.554 4.550 0.003 0.000 0.291 164 Y C 2.105 177.972 175.900 -0.054 0.000 1.131 164 Y CA 0.166 58.008 58.100 -0.429 0.000 1.281 164 Y CB -0.131 38.094 38.460 -0.392 0.000 1.013 164 Y HN 0.140 nan 8.280 nan 0.000 0.554 165 L N -0.185 121.081 121.223 0.073 0.000 2.418 165 L HA 0.023 4.365 4.340 0.003 0.000 0.218 165 L C 1.171 178.102 176.870 0.102 0.000 1.125 165 L CA 0.568 55.477 54.840 0.115 0.000 0.835 165 L CB -1.276 40.841 42.059 0.097 0.000 0.953 165 L HN 0.169 nan 8.230 nan 0.000 0.454 166 S N 1.264 117.007 115.700 0.071 0.000 2.562 166 S HA 0.157 4.628 4.470 0.003 0.000 0.281 166 S C -1.286 173.394 174.600 0.133 0.000 1.333 166 S CA -0.862 57.386 58.200 0.080 0.000 1.052 166 S CB 1.042 64.269 63.200 0.045 0.000 0.884 166 S HN 0.070 nan 8.310 nan 0.000 0.506 167 P HA 0.046 nan 4.420 nan 0.000 0.233 167 P C 0.523 177.875 177.300 0.087 0.000 1.167 167 P CA 0.679 63.835 63.100 0.093 0.000 0.770 167 P CB 0.106 31.844 31.700 0.064 0.000 0.837 168 E N -0.995 119.261 120.200 0.093 0.000 2.112 168 E HA -0.133 4.219 4.350 0.003 0.000 0.190 168 E C 1.971 178.633 176.600 0.102 0.000 0.979 168 E CA 0.910 57.356 56.400 0.078 0.000 0.814 168 E CB -0.915 28.827 29.700 0.070 0.000 0.762 168 E HN 0.280 nan 8.360 nan 0.000 0.460 169 Y N 1.371 121.703 120.300 0.053 0.000 2.243 169 Y HA -0.070 4.481 4.550 0.002 0.000 0.293 169 Y C 1.948 177.920 175.900 0.120 0.000 1.124 169 Y CA 1.369 59.531 58.100 0.103 0.000 1.159 169 Y CB 0.212 38.748 38.460 0.127 0.000 1.008 169 Y HN -0.151 nan 8.280 nan 0.000 0.527 170 R N -0.298 120.361 120.500 0.265 0.000 2.083 170 R HA -0.170 4.172 4.340 0.003 0.000 0.237 170 R C 2.538 178.846 176.300 0.013 0.000 1.137 170 R CA 1.363 57.568 56.100 0.174 0.000 0.951 170 R CB -1.198 29.205 30.300 0.172 0.000 0.851 170 R HN 0.503 nan 8.270 nan 0.000 0.434 171 G N 1.509 110.310 108.800 0.002 0.000 2.442 171 G HA2 -0.260 3.702 3.960 0.003 0.000 0.219 171 G HA3 -0.260 3.702 3.960 0.003 0.000 0.219 171 G C 1.375 176.203 174.900 -0.121 0.000 1.141 171 G CA 0.367 45.440 45.100 -0.045 0.000 0.763 171 G HN 0.146 nan 8.290 nan 0.000 0.554 172 L N 0.744 121.858 121.223 -0.183 0.000 2.083 172 L HA -0.006 4.335 4.340 0.003 0.000 0.209 172 L C 2.897 179.507 176.870 -0.433 0.000 1.083 172 L CA 1.263 55.910 54.840 -0.321 0.000 0.752 172 L CB -0.277 41.542 42.059 -0.400 0.000 0.899 172 L HN 0.100 nan 8.230 nan 0.000 0.433 173 V N -0.603 119.088 119.914 -0.371 0.000 2.667 173 V HA -0.157 3.965 4.120 0.003 0.000 0.252 173 V C 2.469 178.401 176.094 -0.270 0.000 1.065 173 V CA 1.238 63.365 62.300 -0.288 0.000 1.083 173 V CB -0.663 31.098 31.823 -0.102 0.000 0.692 173 V HN 0.434 nan 8.190 nan 0.000 0.468 174 E N 0.584 120.658 120.200 -0.209 0.000 2.047 174 E HA -0.184 4.168 4.350 0.003 0.000 0.191 174 E C 2.386 178.890 176.600 -0.159 0.000 0.987 174 E CA 1.047 57.341 56.400 -0.177 0.000 0.799 174 E CB -0.243 29.392 29.700 -0.109 0.000 0.752 174 E HN 0.583 nan 8.360 nan 0.000 0.449 175 R N 0.668 121.079 120.500 -0.149 0.000 2.097 175 R HA -0.129 4.212 4.340 0.003 0.000 0.236 175 R C 2.720 178.960 176.300 -0.100 0.000 1.135 175 R CA 1.281 57.314 56.100 -0.111 0.000 0.934 175 R CB -0.699 29.531 30.300 -0.117 0.000 0.846 175 R HN 0.131 nan 8.270 nan 0.000 0.431 176 L N 0.585 121.720 121.223 -0.146 0.000 2.021 176 L HA -0.284 4.057 4.340 0.003 0.000 0.215 176 L C 2.761 179.597 176.870 -0.057 0.000 1.074 176 L CA 1.600 56.389 54.840 -0.086 0.000 0.760 176 L CB -0.366 41.640 42.059 -0.088 0.000 0.889 176 L HN 0.265 nan 8.230 nan 0.000 0.433 177 R N -0.608 119.806 120.500 -0.144 0.000 2.081 177 R HA -0.146 4.195 4.340 0.003 0.000 0.235 177 R C 2.301 178.546 176.300 -0.092 0.000 1.131 177 R CA 1.333 57.331 56.100 -0.170 0.000 0.960 177 R CB -0.550 29.547 30.300 -0.338 0.000 0.856 177 R HN 0.396 nan 8.270 nan 0.000 0.436 178 A N 0.985 123.758 122.820 -0.078 0.000 1.902 178 A HA -0.106 4.215 4.320 0.003 0.000 0.217 178 A C 2.445 180.034 177.584 0.009 0.000 1.181 178 A CA 1.312 53.326 52.037 -0.038 0.000 0.623 178 A CB -0.570 18.409 19.000 -0.035 0.000 0.818 178 A HN 0.095 nan 8.150 nan 0.000 0.443 179 V N 0.091 120.033 119.914 0.047 0.000 2.233 179 V HA -0.288 3.834 4.120 0.003 0.000 0.247 179 V C 2.597 178.782 176.094 0.152 0.000 1.050 179 V CA 2.191 64.587 62.300 0.161 0.000 1.010 179 V CB -0.735 31.208 31.823 0.199 0.000 0.637 179 V HN 0.589 nan 8.190 nan 0.000 0.444 180 L N -0.367 120.910 121.223 0.090 0.000 2.083 180 L HA -0.173 4.168 4.340 0.003 0.000 0.209 180 L C 2.325 179.162 176.870 -0.054 0.000 1.083 180 L CA 1.487 56.345 54.840 0.030 0.000 0.752 180 L CB -0.653 41.444 42.059 0.063 0.000 0.899 180 L HN 0.377 nan 8.230 nan 0.000 0.433 181 D N -0.756 119.618 120.400 -0.043 0.000 2.183 181 D HA -0.119 4.523 4.640 0.003 0.000 0.203 181 D C 2.244 178.503 176.300 -0.067 0.000 0.969 181 D CA 1.606 55.572 54.000 -0.057 0.000 0.842 181 D CB 0.107 40.877 40.800 -0.050 0.000 0.957 181 D HN 0.316 nan 8.370 nan 0.000 0.484 182 S N -0.089 115.577 115.700 -0.058 0.000 2.575 182 S HA -0.014 4.457 4.470 0.003 0.000 0.215 182 S C 1.891 176.421 174.600 -0.117 0.000 0.966 182 S CA 0.662 58.830 58.200 -0.054 0.000 0.911 182 S CB 0.108 63.305 63.200 -0.005 0.000 0.780 182 S HN 0.139 nan 8.310 nan 0.000 0.514 183 S N 1.443 116.982 115.700 -0.267 0.000 2.356 183 S HA 0.249 4.721 4.470 0.003 0.000 0.223 183 S C 1.872 176.229 174.600 -0.406 0.000 1.032 183 S CA 1.626 59.425 58.200 -0.668 0.000 1.005 183 S CB -1.073 61.388 63.200 -1.232 0.000 0.867 183 S HN 1.476 nan 8.310 nan 0.000 0.449 184 G N 0.493 109.144 108.800 -0.248 0.000 2.541 184 G HA2 -0.103 3.859 3.960 0.003 0.000 0.201 184 G HA3 -0.103 3.859 3.960 0.003 0.000 0.201 184 G C -0.188 174.649 174.900 -0.106 0.000 1.026 184 G CA -0.101 44.917 45.100 -0.137 0.000 0.687 184 G HN 0.461 nan 8.290 nan 0.000 0.492 185 L N 2.577 123.718 121.223 -0.137 0.000 2.472 185 L HA 0.610 4.952 4.340 0.003 0.000 0.260 185 L C 1.500 178.351 176.870 -0.032 0.000 1.209 185 L CA 0.132 54.938 54.840 -0.057 0.000 0.817 185 L CB 1.011 43.050 42.059 -0.033 0.000 1.106 185 L HN 0.675 nan 8.230 nan 0.000 0.479 186 S N 0.054 115.758 115.700 0.006 0.000 2.632 186 S HA 0.559 5.031 4.470 0.003 0.000 0.271 186 S C 0.998 175.620 174.600 0.037 0.000 1.260 186 S CA -0.187 58.020 58.200 0.012 0.000 1.010 186 S CB 1.221 64.433 63.200 0.019 0.000 0.965 186 S HN 0.693 nan 8.310 nan 0.000 0.534 187 A N 1.193 124.023 122.820 0.018 0.000 1.933 187 A HA -0.065 4.256 4.320 0.003 0.000 0.218 187 A C 2.044 179.689 177.584 0.102 0.000 1.175 187 A CA 1.456 53.513 52.037 0.033 0.000 0.628 187 A CB -0.988 17.991 19.000 -0.035 0.000 0.814 187 A HN 0.957 nan 8.150 nan 0.000 0.444 188 E N -0.058 120.182 120.200 0.066 0.000 2.110 188 E HA -0.174 4.177 4.350 0.003 0.000 0.193 188 E C 1.087 177.798 176.600 0.186 0.000 0.988 188 E CA 1.235 57.697 56.400 0.104 0.000 0.804 188 E CB -0.157 29.569 29.700 0.042 0.000 0.745 188 E HN 0.736 nan 8.360 nan 0.000 0.458 189 E N -0.049 120.246 120.200 0.157 0.000 2.403 189 E HA 0.035 4.386 4.350 0.003 0.000 0.188 189 E C 0.627 177.380 176.600 0.253 0.000 1.056 189 E CA -0.085 56.427 56.400 0.186 0.000 0.892 189 E CB 0.491 30.270 29.700 0.133 0.000 1.049 189 E HN 0.040 nan 8.360 nan 0.000 0.465 190 L N -1.578 119.820 121.223 0.291 0.000 3.284 190 L HA 0.190 4.531 4.340 0.003 0.000 0.294 190 L C 1.054 178.199 176.870 0.457 0.000 1.183 190 L CA 0.083 55.136 54.840 0.353 0.000 1.056 190 L CB 0.223 42.415 42.059 0.221 0.000 1.513 190 L HN 0.194 nan 8.230 nan 0.000 0.601 191 W N 2.947 124.367 121.300 0.201 0.000 2.379 191 W HA -0.016 4.645 4.660 0.002 0.000 0.307 191 W C -0.756 175.893 176.519 0.216 0.000 1.200 191 W CA 1.613 59.079 57.345 0.202 0.000 1.297 191 W CB -1.220 28.302 29.460 0.104 0.000 1.140 191 W HN 0.038 nan 8.180 nan 0.000 0.507 192 P HA -0.256 nan 4.420 nan 0.000 0.217 192 P C 0.984 178.083 177.300 -0.335 0.000 1.148 192 P CA 2.099 64.967 63.100 -0.386 0.000 0.828 192 P CB -0.495 30.999 31.700 -0.345 0.000 0.783 193 Y N -2.142 118.222 120.300 0.108 0.000 2.243 193 Y HA -0.035 4.517 4.550 0.003 0.000 0.293 193 Y C 2.551 178.582 175.900 0.219 0.000 1.124 193 Y CA 0.642 58.879 58.100 0.228 0.000 1.159 193 Y CB -1.232 37.379 38.460 0.251 0.000 1.008 193 Y HN -0.156 nan 8.280 nan 0.000 0.527 194 F N 1.219 121.306 119.950 0.228 0.000 2.186 194 F HA -0.137 4.392 4.527 0.002 0.000 0.299 194 F C 2.404 178.257 175.800 0.088 0.000 1.090 194 F CA 1.481 59.620 58.000 0.232 0.000 1.307 194 F CB -0.132 39.051 39.000 0.304 0.000 1.019 194 F HN -0.126 nan 8.300 nan 0.000 0.489 195 K N 0.138 120.464 120.400 -0.122 0.000 2.025 195 K HA -0.162 4.160 4.320 0.003 0.000 0.207 195 K C 2.012 178.449 176.600 -0.272 0.000 1.049 195 K CA 1.478 57.561 56.287 -0.340 0.000 0.933 195 K CB -0.195 31.659 32.500 -1.076 0.000 0.714 195 K HN 0.169 nan 8.250 nan 0.000 0.438 196 E N 0.511 120.533 120.200 -0.297 0.000 2.058 196 E HA -0.190 4.162 4.350 0.003 0.000 0.194 196 E C 1.984 178.413 176.600 -0.285 0.000 0.997 196 E CA 1.279 57.446 56.400 -0.389 0.000 0.801 196 E CB -0.230 29.173 29.700 -0.495 0.000 0.746 196 E HN 0.438 nan 8.360 nan 0.000 0.450 197 A N 1.170 123.958 122.820 -0.054 0.000 1.902 197 A HA -0.160 4.162 4.320 0.003 0.000 0.217 197 A C 2.503 180.012 177.584 -0.126 0.000 1.181 197 A CA 1.900 53.988 52.037 0.085 0.000 0.623 197 A CB -0.521 18.616 19.000 0.229 0.000 0.818 197 A HN 0.194 nan 8.150 nan 0.000 0.443 198 S N -0.047 115.563 115.700 -0.150 0.000 2.368 198 S HA -0.109 4.363 4.470 0.003 0.000 0.225 198 S C 1.813 176.290 174.600 -0.205 0.000 1.030 198 S CA 1.458 59.559 58.200 -0.165 0.000 0.999 198 S CB -0.456 62.830 63.200 0.143 0.000 0.844 198 S HN 0.482 nan 8.310 nan 0.000 0.459 199 L N -0.403 120.684 121.223 -0.226 0.000 2.093 199 L HA -0.098 4.243 4.340 0.003 0.000 0.208 199 L C 2.187 178.838 176.870 -0.365 0.000 1.085 199 L CA 1.315 55.986 54.840 -0.281 0.000 0.755 199 L CB -0.421 41.425 42.059 -0.355 0.000 0.904 199 L HN 0.335 nan 8.230 nan 0.000 0.435 200 Y N -0.403 119.608 120.300 -0.482 0.000 2.242 200 Y HA -0.205 4.346 4.550 0.002 0.000 0.291 200 Y C 2.722 178.194 175.900 -0.714 0.000 1.137 200 Y CA 0.602 58.275 58.100 -0.712 0.000 1.181 200 Y CB 0.122 37.787 38.460 -1.326 0.000 0.989 200 Y HN 0.120 nan 8.280 nan 0.000 0.527 201 E N 0.120 120.022 120.200 -0.497 0.000 2.085 201 E HA -0.222 4.130 4.350 0.003 0.000 0.194 201 E C 2.154 178.667 176.600 -0.145 0.000 0.994 201 E CA 0.993 57.190 56.400 -0.340 0.000 0.801 201 E CB -0.538 29.003 29.700 -0.264 0.000 0.743 201 E HN 0.357 nan 8.360 nan 0.000 0.453 202 L N 1.705 122.863 121.223 -0.108 0.000 2.046 202 L HA -0.154 4.188 4.340 0.003 0.000 0.208 202 L C 1.913 178.759 176.870 -0.039 0.000 1.077 202 L CA 1.852 56.679 54.840 -0.022 0.000 0.747 202 L CB -0.431 41.605 42.059 -0.038 0.000 0.896 202 L HN 0.033 nan 8.230 nan 0.000 0.432 203 E N -1.344 118.810 120.200 -0.076 0.000 2.106 203 E HA -0.247 4.105 4.350 0.003 0.000 0.192 203 E C 2.053 178.631 176.600 -0.038 0.000 0.984 203 E CA 1.358 57.731 56.400 -0.045 0.000 0.806 203 E CB -0.299 29.370 29.700 -0.051 0.000 0.750 203 E HN 0.549 nan 8.360 nan 0.000 0.458 204 F N -0.179 119.635 119.950 -0.227 0.000 2.134 204 F HA -0.181 4.347 4.527 0.002 0.000 0.299 204 F C 1.634 177.234 175.800 -0.332 0.000 1.097 204 F CA 1.404 59.228 58.000 -0.293 0.000 1.264 204 F CB -0.127 38.613 39.000 -0.433 0.000 1.001 204 F HN 0.038 nan 8.300 nan 0.000 0.479 205 W N 0.319 121.529 121.300 -0.151 0.000 2.355 205 W HA -0.230 4.431 4.660 0.002 0.000 0.309 205 W C 2.669 178.927 176.519 -0.435 0.000 1.206 205 W CA 1.163 58.217 57.345 -0.485 0.000 1.284 205 W CB -0.734 28.239 29.460 -0.810 0.000 1.145 205 W HN 0.055 nan 8.180 nan 0.000 0.502 206 Q N 0.860 120.620 119.800 -0.067 0.000 2.050 206 Q HA -0.163 4.178 4.340 0.003 0.000 0.202 206 Q C 2.206 178.261 176.000 0.091 0.000 0.980 206 Q CA 2.500 58.408 55.803 0.176 0.000 0.840 206 Q CB -0.894 27.944 28.738 0.167 0.000 0.898 206 Q HN 0.166 nan 8.270 nan 0.000 0.424 207 A N 0.273 123.059 122.820 -0.056 0.000 1.948 207 A HA -0.138 4.183 4.320 0.003 0.000 0.220 207 A C 2.276 179.844 177.584 -0.026 0.000 1.177 207 A CA 2.072 54.044 52.037 -0.108 0.000 0.636 207 A CB -1.179 17.703 19.000 -0.196 0.000 0.815 207 A HN 0.539 nan 8.150 nan 0.000 0.449 208 A N -1.808 120.969 122.820 -0.071 0.000 1.898 208 A HA -0.077 4.244 4.320 0.003 0.000 0.216 208 A C 2.138 179.966 177.584 0.407 0.000 1.181 208 A CA 1.597 53.691 52.037 0.095 0.000 0.620 208 A CB -0.755 17.969 19.000 -0.460 0.000 0.819 208 A HN 0.632 nan 8.150 nan 0.000 0.442 209 Y N 0.839 121.328 120.300 0.315 0.000 2.181 209 Y HA -0.158 4.394 4.550 0.002 0.000 0.288 209 Y C 2.202 178.165 175.900 0.105 0.000 1.146 209 Y CA 2.114 60.442 58.100 0.380 0.000 1.164 209 Y CB -0.149 38.539 38.460 0.380 0.000 0.982 209 Y HN 0.492 nan 8.280 nan 0.000 0.515 210 E N -1.648 118.553 120.200 0.001 0.000 2.299 210 E HA 0.114 4.465 4.350 0.003 0.000 0.193 210 E C 1.525 177.925 176.600 -0.334 0.000 0.998 210 E CA 0.619 56.878 56.400 -0.235 0.000 0.851 210 E CB -0.032 29.432 29.700 -0.393 0.000 0.795 210 E HN 0.540 nan 8.360 nan 0.000 0.492 211 G N 1.916 110.481 108.800 -0.391 0.000 2.141 211 G HA2 -0.246 3.715 3.960 0.003 0.000 0.231 211 G HA3 -0.246 3.715 3.960 0.003 0.000 0.231 211 G C 0.098 174.632 174.900 -0.610 0.000 0.984 211 G CA 0.533 45.172 45.100 -0.768 0.000 0.660 211 G HN 0.521 nan 8.290 nan 0.000 0.525 212 H N 0.000 118.933 119.070 -0.228 0.000 2.539 212 H HA 0.000 4.558 4.556 0.003 0.000 0.296 212 H CA 0.000 56.012 56.048 -0.060 0.000 1.023 212 H CB 0.000 29.721 29.762 -0.069 0.000 1.292 212 H HN 0.000 nan 8.280 nan 0.000 0.496