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 3gp5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYKLVLIRHG ESTWNKENRF TGWVDVDLTE QGNREARQAG QLLKEAGYTF DATA SEQUENCE DIAYTSVLKR AIRTLWHVQD QMDLMYVPVV HSWRLNERHY GALSGLNKAE DATA SEQUENCE TAAKYGDEQV LVWRRSYDTP PPALEPGDER APYADPRYAK VPREQLPLTE DATA SEQUENCE CLKDTVARVL PLWNESIAPA VKAGKQVLIA AHGNSLRALI KYLDGISDAD DATA SEQUENCE IVGLNIPNGV PLVYELDESL TPIRHYYLGD QEAIAKAQAA VAQQGKSA 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 0.000 176.022 176.300 -0.463 0.000 1.140 1 M CA 0.000 55.078 55.300 -0.370 0.000 0.988 1 M CB 0.000 32.519 32.600 -0.135 0.000 1.302 2 Y N 1.656 122.000 120.300 0.072 0.000 2.570 2 Y HA 0.655 5.206 4.550 0.002 0.000 0.345 2 Y C -0.555 175.412 175.900 0.112 0.000 1.014 2 Y CA -0.873 57.278 58.100 0.084 0.000 1.063 2 Y CB 1.863 40.376 38.460 0.089 0.000 1.272 2 Y HN 0.436 nan 8.280 nan 0.000 0.477 3 K N 1.716 122.296 120.400 0.300 0.000 2.259 3 K HA 0.682 5.003 4.320 0.002 0.000 0.252 3 K C -1.827 174.945 176.600 0.288 0.000 0.936 3 K CA -0.949 55.497 56.287 0.266 0.000 0.810 3 K CB 2.435 35.085 32.500 0.249 0.000 1.143 3 K HN 0.517 nan 8.250 nan 0.000 0.427 4 L N 2.629 124.019 121.223 0.279 0.000 2.410 4 L HA 0.474 4.815 4.340 0.002 0.000 0.270 4 L C -1.511 175.506 176.870 0.245 0.000 0.983 4 L CA -0.671 54.326 54.840 0.260 0.000 0.822 4 L CB 2.006 44.203 42.059 0.230 0.000 1.285 4 L HN 0.342 nan 8.230 nan 0.000 0.409 5 V N 5.679 125.735 119.914 0.237 0.000 2.581 5 V HA 0.583 4.704 4.120 0.002 0.000 0.303 5 V C -0.177 175.950 176.094 0.055 0.000 1.041 5 V CA -0.571 61.828 62.300 0.164 0.000 0.907 5 V CB 1.721 33.701 31.823 0.261 0.000 0.994 5 V HN 0.653 nan 8.190 nan 0.000 0.442 6 L N 4.917 126.169 121.223 0.049 0.000 2.370 6 L HA 0.734 5.075 4.340 0.002 0.000 0.266 6 L C -0.864 176.019 176.870 0.021 0.000 1.002 6 L CA -0.630 54.221 54.840 0.017 0.000 0.818 6 L CB 2.383 44.459 42.059 0.028 0.000 1.325 6 L HN 0.565 nan 8.230 nan 0.000 0.418 7 I N 1.764 122.331 120.570 -0.005 0.000 2.649 7 I HA 0.324 4.495 4.170 0.002 0.000 0.289 7 I C -0.619 175.478 176.117 -0.032 0.000 1.222 7 I CA -0.425 60.876 61.300 0.002 0.000 1.046 7 I CB 2.040 40.034 38.000 -0.009 0.000 1.272 7 I HN 0.673 nan 8.210 nan 0.000 0.425 8 R N 5.375 125.851 120.500 -0.040 0.000 2.543 8 R HA 0.234 4.575 4.340 0.002 0.000 0.277 8 R C -0.470 175.727 176.300 -0.172 0.000 1.074 8 R CA -0.197 55.826 56.100 -0.128 0.000 1.076 8 R CB 0.499 30.705 30.300 -0.157 0.000 0.993 8 R HN 0.768 nan 8.270 nan 0.000 0.459 9 H N 1.025 120.018 119.070 -0.128 0.000 2.998 9 H HA 0.162 4.718 4.556 0.001 0.000 0.353 9 H C 0.511 175.814 175.328 -0.042 0.000 1.099 9 H CA 0.048 56.030 56.048 -0.110 0.000 1.393 9 H CB 0.265 29.930 29.762 -0.162 0.000 1.343 9 H HN 0.745 nan 8.280 nan 0.000 0.609 10 G N 0.785 109.635 108.800 0.084 0.000 2.667 10 G HA2 0.011 3.972 3.960 0.002 0.000 0.250 10 G HA3 0.011 3.972 3.960 0.002 0.000 0.250 10 G C -0.457 174.537 174.900 0.157 0.000 1.212 10 G CA -0.549 44.583 45.100 0.054 0.000 0.874 10 G HN 0.941 nan 8.290 nan 0.000 0.561 11 E N -0.414 119.831 120.200 0.076 0.000 2.966 11 E HA 0.026 4.376 4.350 0.002 0.000 0.254 11 E C 0.814 177.506 176.600 0.154 0.000 0.923 11 E CA 0.298 56.761 56.400 0.106 0.000 0.960 11 E CB 0.159 29.893 29.700 0.056 0.000 0.901 11 E HN 0.484 nan 8.360 nan 0.000 0.525 12 S N 2.308 118.130 115.700 0.203 0.000 2.713 12 S HA 0.158 4.629 4.470 0.002 0.000 0.283 12 S C 1.400 176.076 174.600 0.126 0.000 1.161 12 S CA -0.064 58.214 58.200 0.129 0.000 0.999 12 S CB 1.572 64.829 63.200 0.096 0.000 1.039 12 S HN 0.643 nan 8.310 nan 0.000 0.548 13 T N -1.570 113.039 114.554 0.091 0.000 2.737 13 T HA -0.147 4.203 4.350 0.002 0.000 0.269 13 T C 1.039 175.947 174.700 0.346 0.000 1.040 13 T CA 1.243 63.443 62.100 0.167 0.000 1.142 13 T CB -0.611 68.337 68.868 0.132 0.000 0.861 13 T HN 0.713 nan 8.240 nan 0.000 0.456 14 W N 2.311 123.627 121.300 0.028 0.000 2.737 14 W HA 0.383 5.044 4.660 0.001 0.000 0.262 14 W C 2.004 178.534 176.519 0.018 0.000 1.282 14 W CA -0.979 56.378 57.345 0.020 0.000 1.386 14 W CB -1.014 28.462 29.460 0.026 0.000 1.099 14 W HN 0.445 nan 8.180 nan 0.000 0.621 15 N N 0.470 119.320 118.700 0.251 0.000 2.120 15 N HA -0.197 4.544 4.740 0.002 0.000 0.188 15 N C 1.826 177.390 175.510 0.090 0.000 1.024 15 N CA 1.410 54.551 53.050 0.151 0.000 0.852 15 N CB -0.252 38.326 38.487 0.152 0.000 1.003 15 N HN 0.088 nan 8.380 nan 0.000 0.424 16 K N 1.689 122.152 120.400 0.104 0.000 2.001 16 K HA -0.117 4.204 4.320 0.002 0.000 0.208 16 K C 1.193 177.814 176.600 0.036 0.000 1.048 16 K CA 1.225 57.551 56.287 0.065 0.000 0.932 16 K CB 0.088 32.633 32.500 0.075 0.000 0.715 16 K HN 0.207 nan 8.250 nan 0.000 0.437 17 E N 0.711 120.938 120.200 0.045 0.000 2.516 17 E HA -0.111 4.240 4.350 0.002 0.000 0.199 17 E C -0.130 176.410 176.600 -0.100 0.000 1.069 17 E CA 0.040 56.420 56.400 -0.034 0.000 0.876 17 E CB -0.218 29.440 29.700 -0.070 0.000 0.843 17 E HN 0.344 nan 8.360 nan 0.000 0.530 18 N N 1.474 120.131 118.700 -0.072 0.000 2.738 18 N HA -0.197 4.544 4.740 0.002 0.000 0.249 18 N C -1.401 173.954 175.510 -0.257 0.000 1.047 18 N CA 0.620 53.589 53.050 -0.135 0.000 0.707 18 N CB -0.839 37.572 38.487 -0.125 0.000 0.937 18 N HN 0.157 nan 8.380 nan 0.000 0.545 19 R N 0.156 120.508 120.500 -0.248 0.000 2.637 19 R HA 0.433 4.774 4.340 0.002 0.000 0.291 19 R C -0.221 175.985 176.300 -0.156 0.000 0.963 19 R CA -0.780 55.105 56.100 -0.358 0.000 0.901 19 R CB 0.759 30.632 30.300 -0.711 0.000 1.160 19 R HN 0.046 nan 8.270 nan 0.000 0.457 20 F N 0.713 120.570 119.950 -0.156 0.000 2.538 20 F HA 0.073 4.602 4.527 0.003 0.000 0.371 20 F C 1.485 177.388 175.800 0.171 0.000 1.087 20 F CA 0.345 58.234 58.000 -0.186 0.000 1.250 20 F CB 0.861 39.434 39.000 -0.712 0.000 1.110 20 F HN 0.553 nan 8.300 nan 0.000 0.570 21 T N 0.928 115.810 114.554 0.547 0.000 3.111 21 T HA 0.315 4.665 4.350 0.002 0.000 0.236 21 T C 1.628 176.554 174.700 0.376 0.000 0.984 21 T CA 0.523 62.943 62.100 0.533 0.000 1.195 21 T CB -0.505 68.585 68.868 0.369 0.000 0.929 21 T HN 0.952 nan 8.240 nan 0.000 0.431 22 G N 1.162 110.198 108.800 0.393 0.000 2.629 22 G HA2 -0.289 3.672 3.960 0.002 0.000 0.313 22 G HA3 -0.289 3.672 3.960 0.002 0.000 0.313 22 G C 0.436 175.438 174.900 0.170 0.000 1.217 22 G CA 0.715 45.932 45.100 0.195 0.000 0.994 22 G HN 0.469 nan 8.290 nan 0.000 0.549 23 W N 1.197 122.313 121.300 -0.307 0.000 3.290 23 W HA 0.512 5.174 4.660 0.003 0.000 0.287 23 W C 1.159 177.589 176.519 -0.148 0.000 1.288 23 W CA -0.096 57.118 57.345 -0.219 0.000 1.725 23 W CB -0.669 28.664 29.460 -0.211 0.000 1.103 23 W HN 0.336 nan 8.180 nan 0.000 0.670 24 V N 2.001 121.943 119.914 0.047 0.000 2.540 24 V HA -0.130 3.991 4.120 0.002 0.000 0.297 24 V C 0.438 176.404 176.094 -0.213 0.000 1.024 24 V CA 0.247 62.497 62.300 -0.083 0.000 1.105 24 V CB 0.537 32.276 31.823 -0.140 0.000 0.938 24 V HN -0.139 nan 8.190 nan 0.000 0.482 25 D N 4.182 124.459 120.400 -0.206 0.000 2.896 25 D HA 0.253 4.894 4.640 0.002 0.000 0.240 25 D C 0.111 176.241 176.300 -0.284 0.000 1.193 25 D CA -0.232 53.644 54.000 -0.206 0.000 0.983 25 D CB 0.213 40.931 40.800 -0.138 0.000 1.074 25 D HN 0.491 nan 8.370 nan 0.000 0.496 26 V N -0.839 118.832 119.914 -0.404 0.000 2.953 26 V HA 0.501 4.622 4.120 0.002 0.000 0.304 26 V C 0.422 176.349 176.094 -0.278 0.000 1.073 26 V CA -0.691 61.346 62.300 -0.439 0.000 1.064 26 V CB 1.719 33.102 31.823 -0.733 0.000 1.047 26 V HN 0.066 nan 8.190 nan 0.000 0.478 27 D N 0.697 120.971 120.400 -0.209 0.000 2.442 27 D HA 0.513 5.154 4.640 0.002 0.000 0.254 27 D C -0.296 175.957 176.300 -0.078 0.000 1.069 27 D CA -0.610 53.310 54.000 -0.134 0.000 1.017 27 D CB 1.783 42.524 40.800 -0.097 0.000 1.172 27 D HN 0.679 nan 8.370 nan 0.000 0.561 28 L N 0.605 121.808 121.223 -0.034 0.000 2.436 28 L HA 0.240 4.580 4.340 0.002 0.000 0.265 28 L C 1.258 178.149 176.870 0.034 0.000 1.168 28 L CA -0.412 54.441 54.840 0.022 0.000 0.815 28 L CB 0.908 43.001 42.059 0.057 0.000 1.109 28 L HN 0.477 nan 8.230 nan 0.000 0.462 29 T N -2.600 111.982 114.554 0.047 0.000 2.810 29 T HA 0.105 4.456 4.350 0.002 0.000 0.277 29 T C 0.816 175.537 174.700 0.035 0.000 0.973 29 T CA -0.563 61.563 62.100 0.044 0.000 0.949 29 T CB 1.414 70.311 68.868 0.049 0.000 1.075 29 T HN 0.609 nan 8.240 nan 0.000 0.537 30 E N -0.065 120.152 120.200 0.028 0.000 2.077 30 E HA -0.197 4.154 4.350 0.002 0.000 0.193 30 E C 2.230 178.827 176.600 -0.005 0.000 0.989 30 E CA 1.728 58.137 56.400 0.015 0.000 0.800 30 E CB -0.479 29.232 29.700 0.017 0.000 0.746 30 E HN 0.792 nan 8.360 nan 0.000 0.452 31 Q N -0.660 119.142 119.800 0.003 0.000 2.135 31 Q HA -0.132 4.209 4.340 0.002 0.000 0.204 31 Q C 2.044 178.035 176.000 -0.014 0.000 0.981 31 Q CA 1.773 57.573 55.803 -0.006 0.000 0.856 31 Q CB -0.527 28.214 28.738 0.005 0.000 0.902 31 Q HN 0.405 nan 8.270 nan 0.000 0.425 32 G N 0.707 109.510 108.800 0.005 0.000 2.408 32 G HA2 -0.253 3.708 3.960 0.002 0.000 0.217 32 G HA3 -0.253 3.708 3.960 0.002 0.000 0.217 32 G C 1.288 176.173 174.900 -0.024 0.000 1.150 32 G CA 0.686 45.796 45.100 0.017 0.000 0.776 32 G HN 0.322 nan 8.290 nan 0.000 0.542 33 N N 0.661 119.326 118.700 -0.058 0.000 2.120 33 N HA -0.112 4.629 4.740 0.002 0.000 0.188 33 N C 2.213 177.505 175.510 -0.364 0.000 1.024 33 N CA 1.319 54.219 53.050 -0.250 0.000 0.852 33 N CB -0.312 38.090 38.487 -0.142 0.000 1.003 33 N HN 0.460 nan 8.380 nan 0.000 0.424 34 R N 1.442 121.837 120.500 -0.175 0.000 2.090 34 R HA -0.015 4.325 4.340 0.002 0.000 0.228 34 R C 1.777 178.020 176.300 -0.095 0.000 1.110 34 R CA 1.217 57.240 56.100 -0.128 0.000 0.973 34 R CB -0.055 30.205 30.300 -0.066 0.000 0.869 34 R HN 0.215 nan 8.270 nan 0.000 0.440 35 E N 0.300 120.458 120.200 -0.069 0.000 2.058 35 E HA -0.216 4.135 4.350 0.002 0.000 0.194 35 E C 2.014 178.592 176.600 -0.037 0.000 0.997 35 E CA 1.532 57.906 56.400 -0.043 0.000 0.801 35 E CB -0.192 29.489 29.700 -0.032 0.000 0.746 35 E HN 0.534 nan 8.360 nan 0.000 0.450 36 A N 1.305 124.096 122.820 -0.049 0.000 1.877 36 A HA -0.218 4.103 4.320 0.002 0.000 0.216 36 A C 2.061 179.658 177.584 0.021 0.000 1.186 36 A CA 1.489 53.531 52.037 0.007 0.000 0.620 36 A CB -0.449 18.594 19.000 0.072 0.000 0.822 36 A HN 0.080 nan 8.150 nan 0.000 0.443 37 R N -0.708 119.749 120.500 -0.072 0.000 2.091 37 R HA -0.183 4.158 4.340 0.002 0.000 0.238 37 R C 2.479 178.790 176.300 0.019 0.000 1.136 37 R CA 1.875 57.970 56.100 -0.008 0.000 0.959 37 R CB -0.316 29.946 30.300 -0.063 0.000 0.856 37 R HN 0.706 nan 8.270 nan 0.000 0.437 38 Q N -0.477 119.322 119.800 -0.003 0.000 2.123 38 Q HA -0.037 4.304 4.340 0.002 0.000 0.199 38 Q C 2.157 178.171 176.000 0.024 0.000 0.966 38 Q CA 1.184 56.992 55.803 0.009 0.000 0.845 38 Q CB -0.006 28.730 28.738 -0.004 0.000 0.907 38 Q HN 0.344 nan 8.270 nan 0.000 0.439 39 A N 0.995 123.831 122.820 0.026 0.000 1.902 39 A HA -0.126 4.195 4.320 0.002 0.000 0.217 39 A C 2.248 179.871 177.584 0.064 0.000 1.181 39 A CA 1.673 53.733 52.037 0.039 0.000 0.623 39 A CB -1.149 17.873 19.000 0.037 0.000 0.818 39 A HN 0.474 nan 8.150 nan 0.000 0.443 40 G N -1.176 107.673 108.800 0.081 0.000 2.421 40 G HA2 -0.213 3.748 3.960 0.002 0.000 0.216 40 G HA3 -0.213 3.748 3.960 0.002 0.000 0.216 40 G C 1.562 176.514 174.900 0.087 0.000 1.171 40 G CA 0.965 46.128 45.100 0.105 0.000 0.775 40 G HN 0.448 nan 8.290 nan 0.000 0.543 41 Q N -0.248 119.592 119.800 0.067 0.000 2.061 41 Q HA -0.062 4.279 4.340 0.002 0.000 0.204 41 Q C 2.675 178.709 176.000 0.057 0.000 0.984 41 Q CA 0.786 56.624 55.803 0.058 0.000 0.846 41 Q CB -0.703 28.062 28.738 0.044 0.000 0.902 41 Q HN 0.386 nan 8.270 nan 0.000 0.421 42 L N 0.329 121.582 121.223 0.050 0.000 2.042 42 L HA -0.157 4.184 4.340 0.002 0.000 0.210 42 L C 2.299 179.200 176.870 0.053 0.000 1.076 42 L CA 1.437 56.304 54.840 0.046 0.000 0.749 42 L CB -0.813 41.266 42.059 0.033 0.000 0.893 42 L HN 0.164 nan 8.230 nan 0.000 0.432 43 L N -1.078 120.173 121.223 0.047 0.000 2.072 43 L HA -0.198 4.143 4.340 0.002 0.000 0.205 43 L C 2.556 179.505 176.870 0.132 0.000 1.079 43 L CA 1.182 56.048 54.840 0.042 0.000 0.752 43 L CB -0.530 41.563 42.059 0.056 0.000 0.906 43 L HN 0.244 nan 8.230 nan 0.000 0.436 44 K N 0.635 121.095 120.400 0.101 0.000 2.032 44 K HA -0.241 4.080 4.320 0.002 0.000 0.209 44 K C 1.869 178.519 176.600 0.084 0.000 1.048 44 K CA 1.839 58.178 56.287 0.086 0.000 0.927 44 K CB -0.013 32.531 32.500 0.073 0.000 0.712 44 K HN 0.336 nan 8.250 nan 0.000 0.441 45 E N -0.354 119.895 120.200 0.081 0.000 2.204 45 E HA -0.123 4.228 4.350 0.002 0.000 0.194 45 E C 1.593 178.250 176.600 0.095 0.000 0.989 45 E CA 0.871 57.315 56.400 0.072 0.000 0.824 45 E CB 0.010 29.746 29.700 0.060 0.000 0.756 45 E HN 0.426 nan 8.360 nan 0.000 0.477 46 A N -0.001 122.913 122.820 0.156 0.000 2.238 46 A HA 0.245 4.566 4.320 0.002 0.000 0.208 46 A C 1.764 179.464 177.584 0.194 0.000 1.177 46 A CA 0.828 53.004 52.037 0.231 0.000 0.804 46 A CB -0.281 18.957 19.000 0.397 0.000 0.823 46 A HN 0.336 nan 8.150 nan 0.000 0.482 47 G N -2.327 106.552 108.800 0.131 0.000 2.176 47 G HA2 -0.304 3.657 3.960 0.002 0.000 0.253 47 G HA3 -0.304 3.657 3.960 0.002 0.000 0.253 47 G C 0.091 174.961 174.900 -0.050 0.000 0.979 47 G CA 0.206 45.316 45.100 0.016 0.000 0.641 47 G HN 0.462 nan 8.290 nan 0.000 0.530 48 Y N 0.965 121.206 120.300 -0.098 0.000 2.597 48 Y HA 0.464 5.015 4.550 0.002 0.000 0.336 48 Y C 1.249 176.932 175.900 -0.362 0.000 1.216 48 Y CA 1.415 59.374 58.100 -0.235 0.000 1.463 48 Y CB 1.025 39.332 38.460 -0.255 0.000 1.303 48 Y HN 0.147 nan 8.280 nan 0.000 0.576 49 T N 2.955 117.292 114.554 -0.363 0.000 2.864 49 T HA 0.732 5.083 4.350 0.002 0.000 0.289 49 T C -1.670 172.616 174.700 -0.690 0.000 1.082 49 T CA -0.659 61.187 62.100 -0.423 0.000 1.009 49 T CB 0.634 69.420 68.868 -0.138 0.000 1.234 49 T HN 0.292 nan 8.240 nan 0.000 0.526 50 F N 0.543 120.535 119.950 0.070 0.000 2.588 50 F HA 0.471 4.999 4.527 0.002 0.000 0.310 50 F C 0.802 176.608 175.800 0.010 0.000 1.082 50 F CA -0.984 57.046 58.000 0.049 0.000 0.929 50 F CB 1.959 40.978 39.000 0.032 0.000 1.254 50 F HN 0.510 nan 8.300 nan 0.000 0.455 51 D N 0.977 121.509 120.400 0.220 0.000 2.388 51 D HA 0.237 4.878 4.640 0.002 0.000 0.208 51 D C -0.098 176.233 176.300 0.052 0.000 1.035 51 D CA 0.960 55.027 54.000 0.112 0.000 0.875 51 D CB 1.713 42.573 40.800 0.100 0.000 0.984 51 D HN 0.371 nan 8.370 nan 0.000 0.508 52 I N -0.116 120.484 120.570 0.050 0.000 2.841 52 I HA 0.503 4.673 4.170 0.002 0.000 0.298 52 I C -2.049 173.996 176.117 -0.120 0.000 1.304 52 I CA -0.734 60.519 61.300 -0.078 0.000 1.019 52 I CB 2.175 40.108 38.000 -0.111 0.000 1.282 52 I HN -0.164 nan 8.210 nan 0.000 0.432 53 A N 5.047 127.715 122.820 -0.253 0.000 2.413 53 A HA 0.815 5.136 4.320 0.002 0.000 0.307 53 A C -2.126 175.226 177.584 -0.387 0.000 1.087 53 A CA -0.323 51.566 52.037 -0.246 0.000 0.750 53 A CB 1.212 20.074 19.000 -0.230 0.000 1.296 53 A HN 0.636 nan 8.150 nan 0.000 0.423 54 Y N -0.117 120.081 120.300 -0.171 0.000 2.429 54 Y HA 0.723 5.274 4.550 0.002 0.000 0.342 54 Y C 0.790 176.595 175.900 -0.159 0.000 1.004 54 Y CA 0.063 58.070 58.100 -0.156 0.000 1.075 54 Y CB 2.741 41.138 38.460 -0.105 0.000 1.214 54 Y HN 0.823 nan 8.280 nan 0.000 0.455 55 T N 0.272 114.807 114.554 -0.032 0.000 2.731 55 T HA 0.462 4.813 4.350 0.002 0.000 0.300 55 T C -0.370 174.340 174.700 0.017 0.000 1.283 55 T CA -0.475 61.606 62.100 -0.031 0.000 1.005 55 T CB 0.700 69.517 68.868 -0.084 0.000 1.420 55 T HN 0.710 nan 8.240 nan 0.000 0.503 56 S N 0.034 115.762 115.700 0.046 0.000 2.598 56 S HA 0.329 4.800 4.470 0.002 0.000 0.267 56 S C 1.285 175.923 174.600 0.063 0.000 1.189 56 S CA 0.299 58.539 58.200 0.067 0.000 1.010 56 S CB 0.123 63.427 63.200 0.173 0.000 1.084 56 S HN 1.213 nan 8.310 nan 0.000 0.541 57 V N -1.741 118.179 119.914 0.010 0.000 3.444 57 V HA 0.477 4.598 4.120 0.002 0.000 0.308 57 V C -0.161 175.872 176.094 -0.103 0.000 1.371 57 V CA -0.293 61.981 62.300 -0.043 0.000 1.141 57 V CB -1.290 30.479 31.823 -0.090 0.000 1.037 57 V HN 0.568 nan 8.190 nan 0.000 0.433 58 L N 1.750 122.932 121.223 -0.068 0.000 2.307 58 L HA 0.482 4.823 4.340 0.002 0.000 0.284 58 L C 1.508 178.308 176.870 -0.116 0.000 1.023 58 L CA -0.621 54.161 54.840 -0.096 0.000 0.810 58 L CB 2.009 44.020 42.059 -0.080 0.000 1.231 58 L HN 0.237 nan 8.230 nan 0.000 0.423 59 K N 3.366 123.658 120.400 -0.179 0.000 2.283 59 K HA -0.139 4.182 4.320 0.002 0.000 0.202 59 K C 1.685 178.136 176.600 -0.248 0.000 1.048 59 K CA 1.039 57.175 56.287 -0.252 0.000 0.948 59 K CB -0.044 32.304 32.500 -0.253 0.000 0.742 59 K HN 0.642 nan 8.250 nan 0.000 0.458 60 R N 0.872 121.248 120.500 -0.207 0.000 2.092 60 R HA 0.019 4.360 4.340 0.002 0.000 0.231 60 R C 2.271 178.460 176.300 -0.184 0.000 1.119 60 R CA 1.192 57.162 56.100 -0.216 0.000 0.970 60 R CB -0.573 29.515 30.300 -0.354 0.000 0.864 60 R HN 0.202 nan 8.270 nan 0.000 0.440 61 A N 1.808 124.501 122.820 -0.211 0.000 1.929 61 A HA 0.018 4.339 4.320 0.002 0.000 0.216 61 A C 2.261 179.746 177.584 -0.165 0.000 1.176 61 A CA 1.023 52.933 52.037 -0.211 0.000 0.628 61 A CB -0.350 18.450 19.000 -0.333 0.000 0.816 61 A HN 0.296 nan 8.150 nan 0.000 0.444 62 I N -1.251 119.188 120.570 -0.218 0.000 2.286 62 I HA -0.179 3.992 4.170 0.002 0.000 0.245 62 I C 2.684 178.477 176.117 -0.540 0.000 1.104 62 I CA 1.332 62.434 61.300 -0.330 0.000 1.397 62 I CB -0.324 37.437 38.000 -0.399 0.000 1.072 62 I HN 0.312 nan 8.210 nan 0.000 0.417 63 R N 0.584 120.782 120.500 -0.504 0.000 2.148 63 R HA -0.129 4.212 4.340 0.002 0.000 0.227 63 R C 2.200 178.490 176.300 -0.017 0.000 1.103 63 R CA 1.689 57.577 56.100 -0.354 0.000 0.983 63 R CB -0.141 30.025 30.300 -0.224 0.000 0.874 63 R HN 0.294 nan 8.270 nan 0.000 0.451 64 T N 1.661 116.223 114.554 0.013 0.000 2.746 64 T HA -0.156 4.195 4.350 0.002 0.000 0.267 64 T C 1.640 176.406 174.700 0.109 0.000 1.039 64 T CA 1.139 63.307 62.100 0.113 0.000 1.142 64 T CB -0.231 68.674 68.868 0.062 0.000 0.866 64 T HN 0.142 nan 8.240 nan 0.000 0.444 65 L N 0.171 121.415 121.223 0.035 0.000 2.012 65 L HA -0.074 4.267 4.340 0.002 0.000 0.210 65 L C 2.030 179.017 176.870 0.196 0.000 1.073 65 L CA 1.708 56.589 54.840 0.068 0.000 0.748 65 L CB -1.017 41.053 42.059 0.018 0.000 0.891 65 L HN 0.304 nan 8.230 nan 0.000 0.431 66 W N 0.022 121.292 121.300 -0.050 0.000 2.317 66 W HA -0.234 4.427 4.660 0.002 0.000 0.318 66 W C 3.020 179.487 176.519 -0.087 0.000 1.227 66 W CA 1.806 59.092 57.345 -0.099 0.000 1.269 66 W CB -1.423 27.926 29.460 -0.185 0.000 1.155 66 W HN 0.355 nan 8.180 nan 0.000 0.484 67 H N -0.959 118.258 119.070 0.246 0.000 2.353 67 H HA -0.107 4.450 4.556 0.001 0.000 0.300 67 H C 2.254 177.647 175.328 0.107 0.000 1.090 67 H CA 2.101 58.235 56.048 0.143 0.000 1.327 67 H CB -0.872 28.956 29.762 0.110 0.000 1.383 67 H HN -0.022 nan 8.280 nan 0.000 0.508 68 V N 1.258 121.307 119.914 0.225 0.000 2.307 68 V HA -0.250 3.871 4.120 0.002 0.000 0.245 68 V C 2.504 178.685 176.094 0.146 0.000 1.045 68 V CA 1.624 64.022 62.300 0.163 0.000 1.024 68 V CB -0.488 31.412 31.823 0.128 0.000 0.651 68 V HN 0.406 nan 8.190 nan 0.000 0.449 69 Q N -0.480 119.392 119.800 0.121 0.000 2.061 69 Q HA -0.289 4.052 4.340 0.002 0.000 0.204 69 Q C 2.157 178.193 176.000 0.059 0.000 0.984 69 Q CA 2.053 57.900 55.803 0.073 0.000 0.846 69 Q CB -0.362 28.395 28.738 0.031 0.000 0.902 69 Q HN 0.638 nan 8.270 nan 0.000 0.421 70 D N 0.263 120.700 120.400 0.062 0.000 2.087 70 D HA -0.181 4.459 4.640 0.002 0.000 0.192 70 D C 1.956 178.303 176.300 0.079 0.000 0.993 70 D CA 1.283 55.314 54.000 0.053 0.000 0.828 70 D CB 0.048 40.881 40.800 0.054 0.000 0.968 70 D HN 0.097 nan 8.370 nan 0.000 0.448 71 Q N -0.520 119.344 119.800 0.106 0.000 2.170 71 Q HA -0.053 4.288 4.340 0.002 0.000 0.203 71 Q C 2.250 178.302 176.000 0.087 0.000 0.976 71 Q CA 0.772 56.632 55.803 0.094 0.000 0.858 71 Q CB -0.306 28.492 28.738 0.099 0.000 0.907 71 Q HN 0.519 nan 8.270 nan 0.000 0.433 72 M N 0.033 119.692 119.600 0.098 0.000 2.595 72 M HA -0.028 4.453 4.480 0.002 0.000 0.248 72 M C -0.131 176.220 176.300 0.086 0.000 1.119 72 M CA 0.277 55.634 55.300 0.095 0.000 1.079 72 M CB 0.045 32.721 32.600 0.127 0.000 1.472 72 M HN -0.006 nan 8.290 nan 0.000 0.501 73 D N 1.524 121.974 120.400 0.082 0.000 2.699 73 D HA -0.175 4.466 4.640 0.002 0.000 0.239 73 D C -0.505 175.874 176.300 0.131 0.000 1.136 73 D CA 0.631 54.693 54.000 0.102 0.000 0.668 73 D CB -1.078 39.785 40.800 0.105 0.000 1.060 73 D HN 0.406 nan 8.370 nan 0.000 0.429 74 L N 0.127 121.364 121.223 0.023 0.000 3.209 74 L HA 0.309 4.650 4.340 0.002 0.000 0.279 74 L C 1.855 178.558 176.870 -0.278 0.000 1.301 74 L CA -0.399 54.316 54.840 -0.208 0.000 1.004 74 L CB 0.072 42.063 42.059 -0.113 0.000 1.402 74 L HN 0.126 nan 8.230 nan 0.000 0.577 75 M N -0.609 118.932 119.600 -0.097 0.000 2.460 75 M HA -0.142 4.339 4.480 0.002 0.000 0.263 75 M C 1.700 177.956 176.300 -0.073 0.000 1.071 75 M CA 1.808 57.058 55.300 -0.083 0.000 1.096 75 M CB -0.207 32.364 32.600 -0.049 0.000 1.408 75 M HN 0.479 nan 8.290 nan 0.000 0.463 76 Y N -0.616 119.676 120.300 -0.013 0.000 2.482 76 Y HA 0.377 4.928 4.550 0.002 0.000 0.270 76 Y C 0.652 176.551 175.900 -0.001 0.000 1.152 76 Y CA -1.126 56.967 58.100 -0.012 0.000 1.292 76 Y CB -1.238 37.217 38.460 -0.008 0.000 1.070 76 Y HN -0.016 nan 8.280 nan 0.000 0.528 77 V N -0.574 119.066 119.914 -0.457 0.000 2.881 77 V HA 0.396 4.517 4.120 0.002 0.000 0.303 77 V C -2.363 173.663 176.094 -0.113 0.000 1.070 77 V CA -2.670 59.466 62.300 -0.274 0.000 1.074 77 V CB 0.389 32.036 31.823 -0.294 0.000 1.012 77 V HN -0.025 nan 8.190 nan 0.000 0.482 78 P HA 0.298 nan 4.420 nan 0.000 0.268 78 P C -0.739 176.455 177.300 -0.177 0.000 1.204 78 P CA 0.045 63.091 63.100 -0.091 0.000 0.768 78 P CB 0.764 32.414 31.700 -0.083 0.000 0.842 79 V N 4.305 124.102 119.914 -0.194 0.000 2.444 79 V HA 0.236 4.357 4.120 0.002 0.000 0.294 79 V C 0.099 175.928 176.094 -0.442 0.000 1.022 79 V CA -0.776 61.308 62.300 -0.359 0.000 0.850 79 V CB 2.209 33.819 31.823 -0.355 0.000 0.992 79 V HN 0.210 nan 8.190 nan 0.000 0.426 80 V N 4.668 124.263 119.914 -0.531 0.000 2.383 80 V HA 0.374 4.495 4.120 0.002 0.000 0.275 80 V C -0.418 175.490 176.094 -0.310 0.000 1.036 80 V CA -0.577 61.518 62.300 -0.341 0.000 0.889 80 V CB 0.914 32.528 31.823 -0.348 0.000 0.985 80 V HN 0.918 nan 8.190 nan 0.000 0.459 81 H N 2.311 121.362 119.070 -0.031 0.000 2.594 81 H HA 0.601 5.157 4.556 0.001 0.000 0.304 81 H C 0.128 175.471 175.328 0.025 0.000 1.068 81 H CA 0.021 56.064 56.048 -0.009 0.000 1.308 81 H CB 1.332 31.083 29.762 -0.017 0.000 1.409 81 H HN 0.614 nan 8.280 nan 0.000 0.460 82 S N 4.124 119.889 115.700 0.108 0.000 2.594 82 S HA 0.078 4.549 4.470 0.002 0.000 0.296 82 S C 0.878 175.467 174.600 -0.019 0.000 1.124 82 S CA -1.039 57.189 58.200 0.047 0.000 1.011 82 S CB 0.573 63.747 63.200 -0.044 0.000 1.016 82 S HN 0.852 nan 8.310 nan 0.000 0.485 83 W N 5.560 126.873 121.300 0.021 0.000 2.359 83 W HA -0.109 4.551 4.660 0.000 0.000 0.275 83 W C 0.889 177.372 176.519 -0.060 0.000 1.217 83 W CA 0.613 57.939 57.345 -0.032 0.000 1.196 83 W CB -0.762 28.781 29.460 0.139 0.000 1.129 83 W HN 0.711 nan 8.180 nan 0.000 0.566 84 R N 0.803 120.739 120.500 -0.941 0.000 2.237 84 R HA 0.021 4.362 4.340 0.002 0.000 0.219 84 R C 2.035 178.144 176.300 -0.318 0.000 1.080 84 R CA 0.850 56.470 56.100 -0.800 0.000 0.995 84 R CB -0.304 29.501 30.300 -0.825 0.000 0.875 84 R HN 0.296 nan 8.270 nan 0.000 0.462 85 L N 0.721 121.828 121.223 -0.193 0.000 2.607 85 L HA 0.088 4.429 4.340 0.002 0.000 0.228 85 L C -0.123 176.748 176.870 0.001 0.000 1.123 85 L CA -0.385 54.419 54.840 -0.059 0.000 0.890 85 L CB -0.082 41.973 42.059 -0.007 0.000 1.103 85 L HN 0.038 nan 8.230 nan 0.000 0.468 86 N N 1.372 119.992 118.700 -0.134 0.000 2.395 86 N HA -0.071 4.670 4.740 0.002 0.000 0.246 86 N C 0.261 175.626 175.510 -0.241 0.000 1.246 86 N CA 0.229 53.070 53.050 -0.347 0.000 0.879 86 N CB 0.308 38.308 38.487 -0.812 0.000 1.098 86 N HN 0.026 nan 8.380 nan 0.000 0.444 87 E N 1.333 121.198 120.200 -0.558 0.000 2.437 87 E HA -0.105 4.246 4.350 0.002 0.000 0.263 87 E C -0.003 176.653 176.600 0.093 0.000 1.030 87 E CA -0.263 56.002 56.400 -0.225 0.000 0.934 87 E CB 0.498 30.033 29.700 -0.275 0.000 0.943 87 E HN 0.225 nan 8.360 nan 0.000 0.444 88 R N 3.895 124.434 120.500 0.065 0.000 2.523 88 R HA -0.140 4.201 4.340 0.002 0.000 0.281 88 R C -0.520 175.781 176.300 0.002 0.000 0.969 88 R CA 0.220 56.339 56.100 0.033 0.000 1.093 88 R CB -0.130 30.105 30.300 -0.109 0.000 0.917 88 R HN 0.673 nan 8.270 nan 0.000 0.408 89 H N 4.501 123.512 119.070 -0.099 0.000 2.848 89 H HA -0.061 4.496 4.556 0.002 0.000 0.317 89 H C -0.329 174.833 175.328 -0.277 0.000 1.046 89 H CA 0.467 56.333 56.048 -0.303 0.000 1.470 89 H CB 0.486 29.837 29.762 -0.685 0.000 1.483 89 H HN 0.529 nan 8.280 nan 0.000 0.548 90 Y N 3.547 123.754 120.300 -0.155 0.000 2.493 90 Y HA 0.111 4.662 4.550 0.001 0.000 0.275 90 Y C 1.700 177.501 175.900 -0.165 0.000 1.183 90 Y CA 0.487 58.511 58.100 -0.127 0.000 1.258 90 Y CB 0.046 38.448 38.460 -0.096 0.000 1.108 90 Y HN 1.071 nan 8.280 nan 0.000 0.521 91 G N 1.202 110.114 108.800 0.186 0.000 2.594 91 G HA2 -0.381 3.580 3.960 0.002 0.000 0.297 91 G HA3 -0.381 3.580 3.960 0.002 0.000 0.297 91 G C 1.332 176.204 174.900 -0.046 0.000 1.273 91 G CA 0.480 45.609 45.100 0.049 0.000 0.974 91 G HN 0.610 nan 8.290 nan 0.000 0.552 92 A N -0.598 122.135 122.820 -0.145 0.000 2.235 92 A HA 0.480 4.801 4.320 0.002 0.000 0.208 92 A C 2.404 179.849 177.584 -0.232 0.000 1.172 92 A CA 1.527 53.475 52.037 -0.148 0.000 0.786 92 A CB -0.292 18.622 19.000 -0.143 0.000 0.804 92 A HN 0.694 nan 8.150 nan 0.000 0.479 93 L N -0.351 120.650 121.223 -0.370 0.000 2.313 93 L HA -0.008 4.333 4.340 0.002 0.000 0.214 93 L C 0.765 177.483 176.870 -0.253 0.000 1.119 93 L CA -0.038 54.482 54.840 -0.533 0.000 0.809 93 L CB -0.404 40.956 42.059 -1.165 0.000 0.933 93 L HN 0.184 nan 8.230 nan 0.000 0.449 94 S N 0.730 116.382 115.700 -0.081 0.000 2.673 94 S HA 0.176 4.647 4.470 0.002 0.000 0.308 94 S C 1.219 175.893 174.600 0.123 0.000 1.246 94 S CA 0.801 59.071 58.200 0.116 0.000 1.077 94 S CB 0.326 63.599 63.200 0.122 0.000 0.814 94 S HN 0.637 nan 8.310 nan 0.000 0.503 95 G N 2.341 111.199 108.800 0.097 0.000 2.213 95 G HA2 -0.211 3.750 3.960 0.002 0.000 0.236 95 G HA3 -0.211 3.750 3.960 0.002 0.000 0.236 95 G C 0.006 174.698 174.900 -0.346 0.000 0.991 95 G CA -0.300 44.601 45.100 -0.332 0.000 0.629 95 G HN 0.583 nan 8.290 nan 0.000 0.517 96 L N 1.188 122.365 121.223 -0.078 0.000 2.375 96 L HA 0.383 4.724 4.340 0.002 0.000 0.271 96 L C 0.758 177.597 176.870 -0.051 0.000 1.107 96 L CA -0.924 53.908 54.840 -0.014 0.000 0.806 96 L CB 0.930 43.052 42.059 0.105 0.000 1.146 96 L HN 0.248 nan 8.230 nan 0.000 0.447 97 N N 2.004 120.643 118.700 -0.102 0.000 2.475 97 N HA 0.012 4.753 4.740 0.002 0.000 0.267 97 N C 0.551 175.975 175.510 -0.143 0.000 1.169 97 N CA 0.043 52.990 53.050 -0.171 0.000 0.947 97 N CB 1.146 39.554 38.487 -0.132 0.000 1.061 97 N HN 0.572 nan 8.380 nan 0.000 0.466 98 K N 2.848 123.014 120.400 -0.390 0.000 2.097 98 K HA -0.111 4.210 4.320 0.002 0.000 0.205 98 K C 1.675 178.216 176.600 -0.098 0.000 1.050 98 K CA 1.393 57.396 56.287 -0.474 0.000 0.938 98 K CB -0.044 32.023 32.500 -0.722 0.000 0.718 98 K HN 0.607 nan 8.250 nan 0.000 0.442 99 A N 2.126 124.892 122.820 -0.091 0.000 1.841 99 A HA -0.182 4.139 4.320 0.002 0.000 0.214 99 A C 1.979 179.572 177.584 0.014 0.000 1.195 99 A CA 1.343 53.364 52.037 -0.026 0.000 0.611 99 A CB -0.478 18.497 19.000 -0.041 0.000 0.835 99 A HN 0.277 nan 8.150 nan 0.000 0.443 100 E N -0.640 119.562 120.200 0.004 0.000 2.130 100 E HA -0.162 4.189 4.350 0.002 0.000 0.196 100 E C 2.008 178.660 176.600 0.086 0.000 0.998 100 E CA 1.687 58.102 56.400 0.025 0.000 0.806 100 E CB -0.385 29.317 29.700 0.005 0.000 0.738 100 E HN 0.609 nan 8.360 nan 0.000 0.459 101 T N 0.666 115.321 114.554 0.168 0.000 2.777 101 T HA -0.107 4.244 4.350 0.002 0.000 0.266 101 T C 2.007 176.928 174.700 0.368 0.000 1.040 101 T CA 1.117 63.424 62.100 0.345 0.000 1.141 101 T CB -0.182 68.987 68.868 0.502 0.000 0.868 101 T HN 0.271 nan 8.240 nan 0.000 0.444 102 A N 1.408 124.379 122.820 0.251 0.000 1.972 102 A HA 0.187 4.508 4.320 0.002 0.000 0.219 102 A C 2.605 180.255 177.584 0.109 0.000 1.169 102 A CA 1.680 53.828 52.037 0.185 0.000 0.635 102 A CB -0.960 18.113 19.000 0.121 0.000 0.810 102 A HN 0.498 nan 8.150 nan 0.000 0.446 103 A N -0.419 122.442 122.820 0.069 0.000 1.972 103 A HA -0.144 4.177 4.320 0.002 0.000 0.219 103 A C 2.119 179.688 177.584 -0.025 0.000 1.169 103 A CA 1.928 53.975 52.037 0.017 0.000 0.635 103 A CB -0.324 18.678 19.000 0.003 0.000 0.810 103 A HN 0.551 nan 8.150 nan 0.000 0.446 104 K N -2.389 117.979 120.400 -0.054 0.000 2.166 104 K HA -0.005 4.316 4.320 0.002 0.000 0.201 104 K C 1.013 177.400 176.600 -0.354 0.000 1.052 104 K CA 1.006 57.138 56.287 -0.260 0.000 0.969 104 K CB -0.027 32.219 32.500 -0.422 0.000 0.761 104 K HN 0.520 nan 8.250 nan 0.000 0.459 105 Y N -0.477 119.866 120.300 0.071 0.000 2.445 105 Y HA 0.319 4.870 4.550 0.001 0.000 0.247 105 Y C 0.384 176.266 175.900 -0.031 0.000 1.129 105 Y CA 0.214 58.336 58.100 0.037 0.000 1.251 105 Y CB 1.688 40.201 38.460 0.087 0.000 1.176 105 Y HN 0.193 nan 8.280 nan 0.000 0.522 106 G N 0.437 109.300 108.800 0.104 0.000 2.674 106 G HA2 -0.187 3.774 3.960 0.002 0.000 0.686 106 G HA3 -0.187 3.774 3.960 0.002 0.000 0.686 106 G C -0.512 174.413 174.900 0.042 0.000 1.195 106 G CA -0.403 44.721 45.100 0.042 0.000 0.776 106 G HN 0.052 nan 8.290 nan 0.000 0.654 107 D N 0.503 120.920 120.400 0.028 0.000 2.178 107 D HA 0.016 4.657 4.640 0.002 0.000 0.202 107 D C 2.243 178.548 176.300 0.008 0.000 0.974 107 D CA 1.561 55.581 54.000 0.034 0.000 0.841 107 D CB 0.148 40.965 40.800 0.028 0.000 0.953 107 D HN 0.702 nan 8.370 nan 0.000 0.478 108 E N 0.178 120.363 120.200 -0.024 0.000 2.031 108 E HA -0.231 4.119 4.350 0.002 0.000 0.193 108 E C 1.947 178.469 176.600 -0.129 0.000 0.994 108 E CA 1.103 57.469 56.400 -0.057 0.000 0.800 108 E CB -0.038 29.624 29.700 -0.063 0.000 0.752 108 E HN 0.056 nan 8.360 nan 0.000 0.447 109 Q N 0.654 120.327 119.800 -0.212 0.000 2.061 109 Q HA -0.160 4.181 4.340 0.002 0.000 0.204 109 Q C 2.095 177.780 176.000 -0.526 0.000 0.984 109 Q CA 1.559 57.056 55.803 -0.509 0.000 0.846 109 Q CB -0.366 27.994 28.738 -0.630 0.000 0.902 109 Q HN 0.165 nan 8.270 nan 0.000 0.421 110 V N 0.524 120.354 119.914 -0.139 0.000 2.469 110 V HA -0.224 3.897 4.120 0.002 0.000 0.251 110 V C 2.204 178.404 176.094 0.177 0.000 1.064 110 V CA 1.546 63.952 62.300 0.177 0.000 1.066 110 V CB -0.647 31.354 31.823 0.296 0.000 0.667 110 V HN 0.419 nan 8.190 nan 0.000 0.461 111 L N -0.207 121.057 121.223 0.069 0.000 2.056 111 L HA -0.064 4.277 4.340 0.002 0.000 0.207 111 L C 2.360 179.278 176.870 0.081 0.000 1.078 111 L CA 1.718 56.611 54.840 0.087 0.000 0.749 111 L CB -0.482 41.606 42.059 0.050 0.000 0.901 111 L HN 0.119 nan 8.230 nan 0.000 0.433 112 V N -1.056 118.847 119.914 -0.020 0.000 2.282 112 V HA -0.313 3.808 4.120 0.002 0.000 0.249 112 V C 2.343 178.511 176.094 0.124 0.000 1.057 112 V CA 2.165 64.449 62.300 -0.026 0.000 1.032 112 V CB -0.956 30.751 31.823 -0.194 0.000 0.645 112 V HN 0.560 nan 8.190 nan 0.000 0.447 113 W N 0.624 121.967 121.300 0.072 0.000 2.358 113 W HA -0.070 4.591 4.660 0.000 0.000 0.303 113 W C 2.737 179.387 176.519 0.218 0.000 1.208 113 W CA 1.298 58.698 57.345 0.091 0.000 1.274 113 W CB -0.806 28.659 29.460 0.008 0.000 1.138 113 W HN 0.250 nan 8.180 nan 0.000 0.515 114 R N -0.751 120.037 120.500 0.480 0.000 2.093 114 R HA -0.009 4.332 4.340 0.002 0.000 0.224 114 R C 2.077 178.555 176.300 0.297 0.000 1.101 114 R CA 0.834 57.216 56.100 0.470 0.000 0.979 114 R CB -0.038 30.515 30.300 0.421 0.000 0.877 114 R HN -0.097 nan 8.270 nan 0.000 0.441 115 R N 0.026 120.659 120.500 0.222 0.000 2.507 115 R HA 0.145 4.486 4.340 0.002 0.000 0.230 115 R C 0.677 177.064 176.300 0.144 0.000 0.897 115 R CA 0.256 56.455 56.100 0.164 0.000 1.006 115 R CB 0.467 30.849 30.300 0.137 0.000 1.341 115 R HN 0.128 nan 8.270 nan 0.000 0.604 116 S N 0.163 115.946 115.700 0.138 0.000 2.569 116 S HA -0.060 4.411 4.470 0.002 0.000 0.274 116 S C 1.021 175.727 174.600 0.177 0.000 1.353 116 S CA -0.208 58.073 58.200 0.134 0.000 1.023 116 S CB 0.564 63.825 63.200 0.101 0.000 0.876 116 S HN 0.249 nan 8.310 nan 0.000 0.540 117 Y N 1.507 121.827 120.300 0.034 0.000 2.243 117 Y HA 0.045 4.595 4.550 -0.000 0.000 0.293 117 Y C 1.676 177.589 175.900 0.022 0.000 1.124 117 Y CA 1.860 59.975 58.100 0.024 0.000 1.159 117 Y CB -0.084 38.385 38.460 0.016 0.000 1.008 117 Y HN 0.899 nan 8.280 nan 0.000 0.527 118 D N -2.091 118.301 120.400 -0.014 0.000 2.556 118 D HA 0.102 4.743 4.640 0.002 0.000 0.237 118 D C -0.542 175.731 176.300 -0.045 0.000 1.296 118 D CA 0.050 53.973 54.000 -0.129 0.000 0.807 118 D CB -0.425 40.331 40.800 -0.075 0.000 1.084 118 D HN 0.063 nan 8.370 nan 0.000 0.510 119 T N 3.468 118.029 114.554 0.011 0.000 2.756 119 T HA 0.439 4.790 4.350 0.002 0.000 0.290 119 T C -2.616 172.137 174.700 0.089 0.000 0.985 119 T CA -1.119 61.014 62.100 0.055 0.000 0.955 119 T CB 2.171 71.088 68.868 0.082 0.000 0.930 119 T HN 0.061 nan 8.240 nan 0.000 0.451 120 P HA 0.379 nan 4.420 nan 0.000 0.282 120 P C -2.728 174.609 177.300 0.062 0.000 1.249 120 P CA -2.046 61.068 63.100 0.023 0.000 0.806 120 P CB 0.141 31.814 31.700 -0.044 0.000 0.984 121 P HA 0.127 nan 4.420 nan 0.000 0.270 121 P C -2.264 174.828 177.300 -0.347 0.000 1.227 121 P CA -1.220 61.582 63.100 -0.496 0.000 0.788 121 P CB -1.451 29.949 31.700 -0.500 0.000 0.926 122 P HA 0.062 nan 4.420 nan 0.000 0.267 122 P C -0.606 176.559 177.300 -0.226 0.000 1.200 122 P CA 0.233 63.173 63.100 -0.265 0.000 0.772 122 P CB 0.257 31.781 31.700 -0.294 0.000 0.855 123 A N 3.524 126.252 122.820 -0.153 0.000 2.302 123 A HA 0.445 4.766 4.320 0.002 0.000 0.285 123 A C 0.397 177.912 177.584 -0.114 0.000 1.105 123 A CA -0.762 51.190 52.037 -0.141 0.000 0.816 123 A CB -0.055 18.870 19.000 -0.124 0.000 1.067 123 A HN 0.534 nan 8.150 nan 0.000 0.489 124 L N 1.457 122.618 121.223 -0.103 0.000 2.467 124 L HA 0.124 4.465 4.340 0.002 0.000 0.270 124 L C 0.655 177.495 176.870 -0.050 0.000 1.205 124 L CA -0.366 54.437 54.840 -0.062 0.000 0.828 124 L CB 0.263 42.294 42.059 -0.046 0.000 1.101 124 L HN 0.658 nan 8.230 nan 0.000 0.479 125 E N 2.332 122.517 120.200 -0.024 0.000 2.390 125 E HA 0.080 4.431 4.350 0.002 0.000 0.261 125 E C -1.627 174.986 176.600 0.021 0.000 1.076 125 E CA -1.661 54.734 56.400 -0.008 0.000 0.905 125 E CB 0.382 30.080 29.700 -0.003 0.000 0.984 125 E HN 0.335 nan 8.360 nan 0.000 0.427 126 P HA -0.059 nan 4.420 nan 0.000 0.220 126 P C 0.922 178.291 177.300 0.115 0.000 1.148 126 P CA 1.106 64.266 63.100 0.100 0.000 0.803 126 P CB 0.245 31.961 31.700 0.028 0.000 0.782 127 G N -0.894 107.939 108.800 0.056 0.000 3.314 127 G HA2 -0.037 3.924 3.960 0.002 0.000 0.238 127 G HA3 -0.037 3.924 3.960 0.002 0.000 0.238 127 G C 0.119 175.050 174.900 0.051 0.000 1.184 127 G CA -0.135 44.998 45.100 0.054 0.000 0.806 127 G HN 0.161 nan 8.290 nan 0.000 0.536 128 D N 0.350 120.779 120.400 0.049 0.000 2.443 128 D HA 0.234 4.875 4.640 0.002 0.000 0.239 128 D C 1.641 177.970 176.300 0.049 0.000 1.136 128 D CA 0.589 54.612 54.000 0.038 0.000 0.879 128 D CB 1.103 41.917 40.800 0.024 0.000 1.195 128 D HN 0.274 nan 8.370 nan 0.000 0.443 129 E N 4.157 124.386 120.200 0.047 0.000 2.130 129 E HA -0.241 4.110 4.350 0.002 0.000 0.196 129 E C 1.939 178.574 176.600 0.058 0.000 0.998 129 E CA 1.497 57.928 56.400 0.052 0.000 0.806 129 E CB -0.518 29.212 29.700 0.050 0.000 0.738 129 E HN 0.633 nan 8.360 nan 0.000 0.459 130 R N -0.056 120.478 120.500 0.057 0.000 2.323 130 R HA 0.395 4.736 4.340 0.002 0.000 0.198 130 R C 1.244 177.571 176.300 0.046 0.000 0.988 130 R CA 0.169 56.307 56.100 0.063 0.000 1.041 130 R CB -0.101 30.241 30.300 0.071 0.000 0.926 130 R HN 0.433 nan 8.270 nan 0.000 0.476 131 A N 2.338 125.165 122.820 0.012 0.000 2.366 131 A HA 0.194 4.515 4.320 0.002 0.000 0.249 131 A C -1.489 176.019 177.584 -0.126 0.000 1.084 131 A CA -1.040 50.933 52.037 -0.105 0.000 0.794 131 A CB 0.101 19.071 19.000 -0.051 0.000 1.034 131 A HN 0.031 nan 8.150 nan 0.000 0.491 132 P HA 0.070 nan 4.420 nan 0.000 0.267 132 P C 0.240 177.517 177.300 -0.038 0.000 1.289 132 P CA 0.565 63.588 63.100 -0.128 0.000 0.866 132 P CB 0.048 31.564 31.700 -0.307 0.000 1.309 133 Y N 1.253 121.580 120.300 0.046 0.000 2.293 133 Y HA 0.024 4.574 4.550 0.001 0.000 0.291 133 Y C 2.611 178.540 175.900 0.049 0.000 1.137 133 Y CA 1.280 59.395 58.100 0.026 0.000 1.202 133 Y CB -1.381 37.069 38.460 -0.016 0.000 0.990 133 Y HN -0.005 nan 8.280 nan 0.000 0.537 134 A N -0.958 121.978 122.820 0.192 0.000 2.275 134 A HA 0.007 4.328 4.320 0.002 0.000 0.212 134 A C 0.396 178.034 177.584 0.090 0.000 1.201 134 A CA 0.004 52.112 52.037 0.118 0.000 0.843 134 A CB -0.262 18.793 19.000 0.090 0.000 0.873 134 A HN 0.150 nan 8.150 nan 0.000 0.492 135 D N 0.322 120.797 120.400 0.125 0.000 2.295 135 D HA 0.246 4.887 4.640 0.002 0.000 0.248 135 D C -1.817 174.463 176.300 -0.034 0.000 1.154 135 D CA -1.823 52.216 54.000 0.064 0.000 0.857 135 D CB 1.563 42.464 40.800 0.169 0.000 1.117 135 D HN 0.005 nan 8.370 nan 0.000 0.468 136 P HA -0.038 nan 4.420 nan 0.000 0.222 136 P C 1.139 178.319 177.300 -0.200 0.000 1.147 136 P CA 0.719 63.757 63.100 -0.103 0.000 0.790 136 P CB 0.336 31.985 31.700 -0.085 0.000 0.780 137 R N -1.050 119.222 120.500 -0.380 0.000 2.117 137 R HA -0.160 4.181 4.340 0.002 0.000 0.243 137 R C 1.253 177.183 176.300 -0.617 0.000 1.143 137 R CA 1.498 57.227 56.100 -0.618 0.000 0.968 137 R CB -0.754 28.913 30.300 -1.055 0.000 0.863 137 R HN 0.333 nan 8.270 nan 0.000 0.444 138 Y N -1.023 119.229 120.300 -0.080 0.000 2.555 138 Y HA 0.386 4.938 4.550 0.003 0.000 0.259 138 Y C 1.714 177.532 175.900 -0.137 0.000 1.179 138 Y CA -0.361 57.639 58.100 -0.167 0.000 1.230 138 Y CB -0.202 38.172 38.460 -0.143 0.000 1.146 138 Y HN 0.015 nan 8.280 nan 0.000 0.526 139 A N 0.780 123.594 122.820 -0.010 0.000 1.997 139 A HA -0.211 4.110 4.320 0.002 0.000 0.221 139 A C 2.134 179.712 177.584 -0.009 0.000 1.172 139 A CA 1.707 53.743 52.037 -0.002 0.000 0.645 139 A CB -0.214 18.776 19.000 -0.017 0.000 0.813 139 A HN 0.164 nan 8.150 nan 0.000 0.454 140 K N -0.513 119.873 120.400 -0.024 0.000 2.393 140 K HA 0.187 4.508 4.320 0.002 0.000 0.193 140 K C 0.019 176.594 176.600 -0.042 0.000 1.026 140 K CA 0.067 56.345 56.287 -0.014 0.000 1.064 140 K CB 0.059 32.570 32.500 0.018 0.000 0.833 140 K HN 0.325 nan 8.250 nan 0.000 0.521 141 V N 4.419 124.253 119.914 -0.133 0.000 2.488 141 V HA 0.118 4.239 4.120 0.002 0.000 0.277 141 V C -2.179 173.840 176.094 -0.124 0.000 1.046 141 V CA -1.698 60.455 62.300 -0.246 0.000 0.986 141 V CB 0.664 32.073 31.823 -0.690 0.000 0.989 141 V HN 0.036 nan 8.190 nan 0.000 0.475 142 P HA 0.206 nan 4.420 nan 0.000 0.269 142 P C 0.740 178.024 177.300 -0.027 0.000 1.215 142 P CA -0.293 62.791 63.100 -0.026 0.000 0.780 142 P CB 0.712 32.411 31.700 -0.001 0.000 0.898 143 R N 2.152 122.654 120.500 0.005 0.000 2.120 143 R HA -0.149 4.192 4.340 0.002 0.000 0.234 143 R C 1.832 178.174 176.300 0.070 0.000 1.123 143 R CA 1.353 57.491 56.100 0.063 0.000 0.975 143 R CB -0.081 30.216 30.300 -0.004 0.000 0.866 143 R HN 0.596 nan 8.270 nan 0.000 0.446 144 E N 0.098 120.307 120.200 0.014 0.000 2.347 144 E HA -0.198 4.153 4.350 0.002 0.000 0.196 144 E C 1.089 177.688 176.600 -0.002 0.000 1.008 144 E CA 0.987 57.390 56.400 0.005 0.000 0.852 144 E CB -0.032 29.664 29.700 -0.007 0.000 0.783 144 E HN 0.486 nan 8.360 nan 0.000 0.505 145 Q N 0.384 120.180 119.800 -0.006 0.000 2.425 145 Q HA 0.222 4.563 4.340 0.002 0.000 0.204 145 Q C 0.417 176.387 176.000 -0.050 0.000 0.933 145 Q CA 0.028 55.837 55.803 0.009 0.000 0.939 145 Q CB 0.400 29.173 28.738 0.058 0.000 1.044 145 Q HN 0.272 nan 8.270 nan 0.000 0.513 146 L N 3.406 124.556 121.223 -0.121 0.000 2.305 146 L HA 0.287 4.628 4.340 0.002 0.000 0.281 146 L C -1.982 174.669 176.870 -0.367 0.000 1.085 146 L CA -1.857 52.815 54.840 -0.280 0.000 0.813 146 L CB 0.553 42.403 42.059 -0.348 0.000 1.157 146 L HN -0.059 nan 8.230 nan 0.000 0.436 147 P HA 0.178 nan 4.420 nan 0.000 0.282 147 P C 0.081 176.787 177.300 -0.989 0.000 1.249 147 P CA -0.460 62.237 63.100 -0.671 0.000 0.806 147 P CB 1.667 32.934 31.700 -0.722 0.000 0.984 148 L N 0.132 120.912 121.223 -0.738 0.000 2.616 148 L HA 0.218 4.559 4.340 0.002 0.000 0.229 148 L C 1.211 177.678 176.870 -0.672 0.000 1.110 148 L CA 0.576 55.000 54.840 -0.693 0.000 0.884 148 L CB 0.262 42.131 42.059 -0.315 0.000 1.115 148 L HN 0.550 nan 8.230 nan 0.000 0.481 149 T N -0.732 113.443 114.554 -0.632 0.000 2.722 149 T HA 0.352 4.703 4.350 0.002 0.000 0.314 149 T C -1.921 172.603 174.700 -0.294 0.000 1.675 149 T CA -0.547 61.352 62.100 -0.334 0.000 1.003 149 T CB 1.783 70.534 68.868 -0.195 0.000 1.602 149 T HN 0.101 nan 8.240 nan 0.000 0.496 150 E N 0.666 120.761 120.200 -0.175 0.000 2.335 150 E HA 0.491 4.842 4.350 0.002 0.000 0.280 150 E C -0.722 175.800 176.600 -0.129 0.000 0.918 150 E CA -0.991 55.319 56.400 -0.150 0.000 0.765 150 E CB 1.706 31.337 29.700 -0.115 0.000 1.218 150 E HN 0.969 nan 8.360 nan 0.000 0.425 151 C N 0.638 119.864 119.300 -0.123 0.000 2.347 151 C HA 0.443 4.904 4.460 0.002 0.000 0.366 151 C C 1.796 176.696 174.990 -0.150 0.000 1.241 151 C CA -0.773 58.174 59.018 -0.119 0.000 2.360 151 C CB 0.022 27.684 27.740 -0.130 0.000 2.290 151 C HN 0.965 nan 8.230 nan 0.000 0.587 152 L N 1.324 122.467 121.223 -0.133 0.000 2.127 152 L HA -0.111 4.230 4.340 0.002 0.000 0.211 152 L C 2.692 179.435 176.870 -0.213 0.000 1.089 152 L CA 2.039 56.828 54.840 -0.085 0.000 0.757 152 L CB -0.922 41.193 42.059 0.092 0.000 0.899 152 L HN 0.955 nan 8.230 nan 0.000 0.434 153 K N -0.714 119.320 120.400 -0.611 0.000 2.057 153 K HA -0.205 4.116 4.320 0.002 0.000 0.207 153 K C 1.622 178.060 176.600 -0.270 0.000 1.049 153 K CA 1.801 57.635 56.287 -0.754 0.000 0.931 153 K CB -0.182 31.695 32.500 -1.039 0.000 0.714 153 K HN 0.361 nan 8.250 nan 0.000 0.440 154 D N 0.190 120.465 120.400 -0.208 0.000 2.149 154 D HA -0.127 4.514 4.640 0.002 0.000 0.198 154 D C 1.778 178.043 176.300 -0.059 0.000 0.990 154 D CA 1.457 55.392 54.000 -0.109 0.000 0.839 154 D CB -0.440 40.299 40.800 -0.102 0.000 0.948 154 D HN 0.304 nan 8.370 nan 0.000 0.460 155 T N 0.693 115.215 114.554 -0.054 0.000 2.777 155 T HA -0.082 4.268 4.350 0.002 0.000 0.266 155 T C 2.319 177.006 174.700 -0.022 0.000 1.040 155 T CA 0.644 62.738 62.100 -0.010 0.000 1.141 155 T CB -0.326 68.543 68.868 0.002 0.000 0.868 155 T HN -0.018 nan 8.240 nan 0.000 0.444 156 V N 1.881 121.787 119.914 -0.013 0.000 2.287 156 V HA -0.214 3.907 4.120 0.002 0.000 0.248 156 V C 2.920 178.979 176.094 -0.058 0.000 1.053 156 V CA 1.853 64.144 62.300 -0.015 0.000 1.027 156 V CB -1.228 30.646 31.823 0.085 0.000 0.646 156 V HN 0.546 nan 8.190 nan 0.000 0.447 157 A N -0.033 122.761 122.820 -0.044 0.000 1.972 157 A HA -0.255 4.066 4.320 0.002 0.000 0.219 157 A C 2.391 179.943 177.584 -0.054 0.000 1.169 157 A CA 2.086 54.095 52.037 -0.047 0.000 0.635 157 A CB -0.534 18.448 19.000 -0.030 0.000 0.810 157 A HN 0.569 nan 8.150 nan 0.000 0.446 158 R N -0.715 119.756 120.500 -0.049 0.000 2.127 158 R HA 0.029 4.370 4.340 0.002 0.000 0.217 158 R C 1.550 177.748 176.300 -0.171 0.000 1.074 158 R CA 1.330 57.386 56.100 -0.074 0.000 0.991 158 R CB -0.204 30.099 30.300 0.005 0.000 0.895 158 R HN 0.240 nan 8.270 nan 0.000 0.450 159 V N 1.285 121.116 119.914 -0.139 0.000 2.488 159 V HA -0.149 3.972 4.120 0.002 0.000 0.246 159 V C 2.302 178.306 176.094 -0.149 0.000 1.046 159 V CA 1.255 63.462 62.300 -0.155 0.000 1.053 159 V CB -0.290 31.459 31.823 -0.122 0.000 0.679 159 V HN 0.310 nan 8.190 nan 0.000 0.458 160 L N -0.147 120.974 121.223 -0.169 0.000 2.079 160 L HA -0.138 4.203 4.340 0.002 0.000 0.210 160 L C 0.016 176.834 176.870 -0.086 0.000 1.081 160 L CA 1.780 56.506 54.840 -0.191 0.000 0.752 160 L CB -1.824 40.060 42.059 -0.291 0.000 0.896 160 L HN 0.363 nan 8.230 nan 0.000 0.433 161 P HA -0.215 nan 4.420 nan 0.000 0.215 161 P C 1.765 179.022 177.300 -0.072 0.000 1.153 161 P CA 1.158 64.217 63.100 -0.067 0.000 0.853 161 P CB 0.055 31.717 31.700 -0.063 0.000 0.788 162 L N -0.955 120.206 121.223 -0.103 0.000 2.046 162 L HA -0.132 4.209 4.340 0.002 0.000 0.208 162 L C 2.170 178.968 176.870 -0.120 0.000 1.077 162 L CA 1.734 56.506 54.840 -0.114 0.000 0.747 162 L CB -1.445 40.525 42.059 -0.149 0.000 0.896 162 L HN 0.119 nan 8.230 nan 0.000 0.432 163 W N 0.351 121.499 121.300 -0.254 0.000 2.355 163 W HA -0.223 4.438 4.660 0.002 0.000 0.309 163 W C 2.027 178.434 176.519 -0.186 0.000 1.206 163 W CA 1.651 58.845 57.345 -0.252 0.000 1.284 163 W CB -0.374 28.941 29.460 -0.242 0.000 1.145 163 W HN 0.313 nan 8.180 nan 0.000 0.502 164 N N 0.500 119.151 118.700 -0.082 0.000 2.216 164 N HA -0.146 4.595 4.740 0.002 0.000 0.183 164 N C 1.424 176.827 175.510 -0.178 0.000 1.017 164 N CA 1.567 54.539 53.050 -0.130 0.000 0.861 164 N CB -0.521 37.957 38.487 -0.015 0.000 0.986 164 N HN 0.301 nan 8.380 nan 0.000 0.428 165 E N -0.666 119.451 120.200 -0.139 0.000 2.415 165 E HA 0.105 4.456 4.350 0.002 0.000 0.197 165 E C 1.170 177.704 176.600 -0.111 0.000 1.007 165 E CA 0.223 56.563 56.400 -0.100 0.000 0.890 165 E CB 0.571 30.240 29.700 -0.052 0.000 0.891 165 E HN 0.149 nan 8.360 nan 0.000 0.496 166 S N -0.586 115.016 115.700 -0.164 0.000 3.325 166 S HA 0.169 4.640 4.470 0.002 0.000 0.254 166 S C 1.781 176.238 174.600 -0.239 0.000 1.084 166 S CA -0.264 57.868 58.200 -0.112 0.000 0.786 166 S CB -0.055 63.162 63.200 0.028 0.000 0.849 166 S HN 0.023 nan 8.310 nan 0.000 0.483 167 I N 2.466 122.727 120.570 -0.514 0.000 2.277 167 I HA 0.057 4.228 4.170 0.002 0.000 0.243 167 I C 2.814 178.464 176.117 -0.778 0.000 1.094 167 I CA 1.104 61.969 61.300 -0.725 0.000 1.393 167 I CB -0.476 37.033 38.000 -0.818 0.000 1.078 167 I HN 0.389 nan 8.210 nan 0.000 0.417 168 A N 1.691 123.808 122.820 -1.172 0.000 1.865 168 A HA -0.134 4.187 4.320 0.002 0.000 0.217 168 A C 0.085 177.338 177.584 -0.553 0.000 1.191 168 A CA 1.924 53.302 52.037 -1.099 0.000 0.623 168 A CB -2.036 16.299 19.000 -1.109 0.000 0.826 168 A HN 0.262 nan 8.150 nan 0.000 0.444 169 P HA -0.121 nan 4.420 nan 0.000 0.216 169 P C 1.712 178.900 177.300 -0.188 0.000 1.150 169 P CA 1.940 64.901 63.100 -0.233 0.000 0.837 169 P CB -0.187 31.416 31.700 -0.162 0.000 0.786 170 A N -0.524 122.195 122.820 -0.167 0.000 1.908 170 A HA -0.171 4.150 4.320 0.002 0.000 0.218 170 A C 2.354 179.854 177.584 -0.140 0.000 1.181 170 A CA 1.974 53.961 52.037 -0.083 0.000 0.627 170 A CB -1.717 17.309 19.000 0.043 0.000 0.818 170 A HN 0.057 nan 8.150 nan 0.000 0.445 171 V N 0.213 119.970 119.914 -0.260 0.000 2.358 171 V HA -0.197 3.924 4.120 0.002 0.000 0.246 171 V C 2.487 178.259 176.094 -0.538 0.000 1.047 171 V CA 2.022 64.122 62.300 -0.335 0.000 1.035 171 V CB -0.547 31.043 31.823 -0.388 0.000 0.658 171 V HN 0.404 nan 8.190 nan 0.000 0.452 172 K N 0.601 120.706 120.400 -0.491 0.000 2.097 172 K HA 0.014 4.335 4.320 0.002 0.000 0.205 172 K C 2.189 178.713 176.600 -0.127 0.000 1.050 172 K CA 1.421 57.475 56.287 -0.387 0.000 0.938 172 K CB -0.717 31.655 32.500 -0.214 0.000 0.718 172 K HN 0.464 nan 8.250 nan 0.000 0.442 173 A N 0.228 122.989 122.820 -0.098 0.000 2.178 173 A HA 0.052 4.373 4.320 0.002 0.000 0.218 173 A C 1.481 179.080 177.584 0.026 0.000 1.157 173 A CA 1.639 53.662 52.037 -0.022 0.000 0.689 173 A CB -0.407 18.578 19.000 -0.026 0.000 0.787 173 A HN 0.431 nan 8.150 nan 0.000 0.465 174 G N -1.342 107.480 108.800 0.036 0.000 2.179 174 G HA2 -0.210 3.751 3.960 0.002 0.000 0.220 174 G HA3 -0.210 3.751 3.960 0.002 0.000 0.220 174 G C 0.140 175.094 174.900 0.090 0.000 0.990 174 G CA 0.159 45.326 45.100 0.112 0.000 0.646 174 G HN 0.546 nan 8.290 nan 0.000 0.517 175 K N 0.653 121.084 120.400 0.052 0.000 2.382 175 K HA 0.314 4.635 4.320 0.002 0.000 0.275 175 K C 0.344 177.014 176.600 0.117 0.000 1.009 175 K CA 0.183 56.515 56.287 0.075 0.000 0.970 175 K CB 0.521 33.056 32.500 0.060 0.000 0.934 175 K HN 0.407 nan 8.250 nan 0.000 0.479 176 Q N 1.935 121.832 119.800 0.163 0.000 2.331 176 Q HA 0.277 4.618 4.340 0.002 0.000 0.257 176 Q C -0.804 175.415 176.000 0.366 0.000 0.957 176 Q CA -0.543 55.407 55.803 0.245 0.000 0.923 176 Q CB 1.547 30.400 28.738 0.191 0.000 1.212 176 Q HN 0.238 nan 8.270 nan 0.000 0.443 177 V N 3.662 123.781 119.914 0.342 0.000 2.513 177 V HA 0.437 4.558 4.120 0.002 0.000 0.299 177 V C -0.771 175.378 176.094 0.092 0.000 1.035 177 V CA -0.867 61.569 62.300 0.227 0.000 0.889 177 V CB 1.805 33.738 31.823 0.183 0.000 0.988 177 V HN 0.558 nan 8.190 nan 0.000 0.440 178 L N 6.017 127.083 121.223 -0.262 0.000 2.346 178 L HA 0.685 5.026 4.340 0.002 0.000 0.276 178 L C -0.767 175.995 176.870 -0.181 0.000 1.006 178 L CA 0.063 54.587 54.840 -0.528 0.000 0.817 178 L CB 1.498 42.810 42.059 -1.246 0.000 1.272 178 L HN 0.554 nan 8.230 nan 0.000 0.421 179 I N 5.163 125.671 120.570 -0.105 0.000 2.382 179 I HA 0.583 4.754 4.170 0.002 0.000 0.286 179 I C -0.239 175.836 176.117 -0.070 0.000 1.002 179 I CA -0.554 60.727 61.300 -0.032 0.000 1.135 179 I CB 1.735 39.732 38.000 -0.005 0.000 1.288 179 I HN 0.787 nan 8.210 nan 0.000 0.448 180 A N 5.463 128.237 122.820 -0.077 0.000 2.256 180 A HA 0.900 5.221 4.320 0.002 0.000 0.317 180 A C -0.044 177.477 177.584 -0.105 0.000 1.318 180 A CA -0.021 51.963 52.037 -0.088 0.000 0.894 180 A CB 0.804 19.749 19.000 -0.091 0.000 1.165 180 A HN 0.865 nan 8.150 nan 0.000 0.525 181 A N 2.438 125.179 122.820 -0.131 0.000 3.972 181 A HA 0.857 5.178 4.320 0.002 0.000 0.166 181 A C -0.538 176.823 177.584 -0.372 0.000 0.722 181 A CA -0.394 51.521 52.037 -0.203 0.000 1.045 181 A CB 0.724 19.718 19.000 -0.010 0.000 1.949 181 A HN 0.808 nan 8.150 nan 0.000 0.853 182 H N -1.311 117.820 119.070 0.102 0.000 2.851 182 H HA 0.413 4.970 4.556 0.002 0.000 0.372 182 H C 1.225 176.604 175.328 0.084 0.000 1.158 182 H CA -0.192 55.958 56.048 0.171 0.000 1.159 182 H CB 1.699 31.555 29.762 0.158 0.000 1.757 182 H HN 0.849 nan 8.280 nan 0.000 0.546 183 G N 1.607 110.516 108.800 0.182 0.000 2.631 183 G HA2 -0.360 3.601 3.960 0.002 0.000 0.219 183 G HA3 -0.360 3.601 3.960 0.002 0.000 0.219 183 G C 1.172 176.144 174.900 0.120 0.000 1.214 183 G CA 1.049 46.219 45.100 0.117 0.000 0.785 183 G HN 0.528 nan 8.290 nan 0.000 0.596 184 N N 0.647 119.430 118.700 0.138 0.000 2.300 184 N HA -0.065 4.676 4.740 0.002 0.000 0.179 184 N C 2.611 178.165 175.510 0.073 0.000 1.016 184 N CA 1.386 54.491 53.050 0.091 0.000 0.876 184 N CB -0.257 38.263 38.487 0.055 0.000 0.979 184 N HN 0.487 nan 8.380 nan 0.000 0.432 185 S N 0.645 116.402 115.700 0.095 0.000 2.428 185 S HA 0.048 4.519 4.470 0.002 0.000 0.230 185 S C 2.060 176.677 174.600 0.028 0.000 1.014 185 S CA 0.425 58.663 58.200 0.063 0.000 0.957 185 S CB -0.457 62.794 63.200 0.084 0.000 0.784 185 S HN 0.177 nan 8.310 nan 0.000 0.499 186 L N 0.714 121.962 121.223 0.041 0.000 2.095 186 L HA 0.090 4.431 4.340 0.002 0.000 0.204 186 L C 3.065 179.923 176.870 -0.020 0.000 1.080 186 L CA 0.849 55.686 54.840 -0.005 0.000 0.759 186 L CB -0.389 41.675 42.059 0.009 0.000 0.914 186 L HN 0.239 nan 8.230 nan 0.000 0.439 187 R N 0.200 120.711 120.500 0.019 0.000 2.113 187 R HA -0.225 4.116 4.340 0.002 0.000 0.244 187 R C 2.393 178.694 176.300 0.002 0.000 1.142 187 R CA 1.662 57.774 56.100 0.020 0.000 0.953 187 R CB -0.614 29.720 30.300 0.057 0.000 0.860 187 R HN 0.371 nan 8.270 nan 0.000 0.438 188 A N 0.961 123.790 122.820 0.015 0.000 1.902 188 A HA -0.150 4.171 4.320 0.002 0.000 0.217 188 A C 2.074 179.635 177.584 -0.039 0.000 1.181 188 A CA 1.139 53.187 52.037 0.019 0.000 0.623 188 A CB -0.401 18.613 19.000 0.023 0.000 0.818 188 A HN 0.254 nan 8.150 nan 0.000 0.443 189 L N -0.254 120.911 121.223 -0.097 0.000 2.109 189 L HA 0.021 4.362 4.340 0.002 0.000 0.207 189 L C 2.128 178.852 176.870 -0.244 0.000 1.086 189 L CA 1.516 56.243 54.840 -0.188 0.000 0.760 189 L CB -0.448 41.474 42.059 -0.229 0.000 0.910 189 L HN 0.401 nan 8.230 nan 0.000 0.437 190 I N -0.303 120.129 120.570 -0.230 0.000 2.286 190 I HA -0.299 3.872 4.170 0.002 0.000 0.248 190 I C 2.529 178.521 176.117 -0.209 0.000 1.115 190 I CA 1.444 62.571 61.300 -0.288 0.000 1.392 190 I CB -0.372 37.507 38.000 -0.202 0.000 1.065 190 I HN 0.314 nan 8.210 nan 0.000 0.418 191 K N 0.509 120.836 120.400 -0.121 0.000 2.103 191 K HA -0.274 4.047 4.320 0.002 0.000 0.207 191 K C 2.362 178.901 176.600 -0.101 0.000 1.048 191 K CA 1.716 57.944 56.287 -0.099 0.000 0.930 191 K CB -0.260 32.202 32.500 -0.063 0.000 0.716 191 K HN 0.286 nan 8.250 nan 0.000 0.444 192 Y N 1.173 121.342 120.300 -0.218 0.000 2.184 192 Y HA -0.115 4.436 4.550 0.001 0.000 0.290 192 Y C 1.669 177.400 175.900 -0.282 0.000 1.129 192 Y CA 1.410 59.366 58.100 -0.240 0.000 1.144 192 Y CB -0.204 38.080 38.460 -0.293 0.000 0.995 192 Y HN -0.024 nan 8.280 nan 0.000 0.513 193 L N -0.140 120.771 121.223 -0.520 0.000 2.056 193 L HA -0.173 4.168 4.340 0.002 0.000 0.207 193 L C 1.654 178.281 176.870 -0.405 0.000 1.078 193 L CA 1.555 56.022 54.840 -0.622 0.000 0.749 193 L CB -0.440 41.230 42.059 -0.648 0.000 0.901 193 L HN 0.138 nan 8.230 nan 0.000 0.433 194 D N 0.012 120.243 120.400 -0.283 0.000 2.340 194 D HA 0.060 4.701 4.640 0.002 0.000 0.220 194 D C 1.195 177.410 176.300 -0.141 0.000 1.039 194 D CA 0.789 54.703 54.000 -0.143 0.000 0.866 194 D CB 0.214 40.971 40.800 -0.072 0.000 0.913 194 D HN 0.322 nan 8.370 nan 0.000 0.523 195 G N 1.805 110.485 108.800 -0.201 0.000 2.371 195 G HA2 -0.301 3.660 3.960 0.002 0.000 0.299 195 G HA3 -0.301 3.660 3.960 0.002 0.000 0.299 195 G C 0.270 175.102 174.900 -0.114 0.000 1.014 195 G CA 0.014 45.020 45.100 -0.157 0.000 1.097 195 G HN 0.344 nan 8.290 nan 0.000 0.512 196 I N 1.045 121.543 120.570 -0.119 0.000 2.472 196 I HA 0.337 4.507 4.170 0.002 0.000 0.290 196 I C 1.366 177.400 176.117 -0.139 0.000 1.016 196 I CA -0.105 61.133 61.300 -0.103 0.000 1.348 196 I CB 1.343 39.288 38.000 -0.093 0.000 1.417 196 I HN 0.451 nan 8.210 nan 0.000 0.521 197 S N 2.956 118.584 115.700 -0.119 0.000 2.624 197 S HA 0.138 4.609 4.470 0.002 0.000 0.263 197 S C 0.614 175.086 174.600 -0.213 0.000 1.287 197 S CA -0.668 57.446 58.200 -0.144 0.000 0.990 197 S CB 1.152 64.299 63.200 -0.088 0.000 0.950 197 S HN 0.575 nan 8.310 nan 0.000 0.561 198 D N 1.351 121.592 120.400 -0.264 0.000 2.123 198 D HA -0.062 4.579 4.640 0.002 0.000 0.196 198 D C 2.192 178.416 176.300 -0.126 0.000 0.992 198 D CA 1.895 55.696 54.000 -0.332 0.000 0.833 198 D CB -0.926 39.755 40.800 -0.198 0.000 0.954 198 D HN 0.682 nan 8.370 nan 0.000 0.455 199 A N 1.066 123.845 122.820 -0.070 0.000 1.858 199 A HA -0.190 4.131 4.320 0.002 0.000 0.216 199 A C 1.847 179.419 177.584 -0.020 0.000 1.190 199 A CA 1.808 53.831 52.037 -0.024 0.000 0.617 199 A CB -0.535 18.454 19.000 -0.018 0.000 0.827 199 A HN 0.021 nan 8.150 nan 0.000 0.443 200 D N -0.727 119.651 120.400 -0.037 0.000 2.264 200 D HA -0.072 4.569 4.640 0.002 0.000 0.208 200 D C 1.547 177.838 176.300 -0.015 0.000 0.966 200 D CA 0.629 54.616 54.000 -0.021 0.000 0.864 200 D CB -0.249 40.535 40.800 -0.027 0.000 0.933 200 D HN 0.364 nan 8.370 nan 0.000 0.499 201 I N 0.245 120.793 120.570 -0.037 0.000 2.756 201 I HA -0.177 3.994 4.170 0.002 0.000 0.262 201 I C 1.892 178.029 176.117 0.033 0.000 1.225 201 I CA 0.578 61.870 61.300 -0.013 0.000 1.472 201 I CB 0.046 38.022 38.000 -0.040 0.000 1.094 201 I HN -0.200 nan 8.210 nan 0.000 0.454 202 V N 0.770 120.708 119.914 0.040 0.000 2.324 202 V HA -0.267 3.854 4.120 0.002 0.000 0.250 202 V C 2.425 178.557 176.094 0.063 0.000 1.060 202 V CA 2.095 64.433 62.300 0.064 0.000 1.042 202 V CB -1.626 30.231 31.823 0.057 0.000 0.650 202 V HN 0.592 nan 8.190 nan 0.000 0.450 203 G N -0.704 108.125 108.800 0.050 0.000 2.744 203 G HA2 -0.005 3.956 3.960 0.002 0.000 0.211 203 G HA3 -0.005 3.956 3.960 0.002 0.000 0.211 203 G C 0.541 175.478 174.900 0.062 0.000 1.143 203 G CA -0.156 44.976 45.100 0.053 0.000 0.788 203 G HN 0.407 nan 8.290 nan 0.000 0.534 204 L N 2.034 123.294 121.223 0.062 0.000 2.369 204 L HA 0.342 4.683 4.340 0.002 0.000 0.279 204 L C -0.817 176.103 176.870 0.084 0.000 1.108 204 L CA -0.610 54.274 54.840 0.073 0.000 0.852 204 L CB 0.265 42.359 42.059 0.057 0.000 1.169 204 L HN -0.054 nan 8.230 nan 0.000 0.452 205 N N 6.412 125.168 118.700 0.093 0.000 2.321 205 N HA 0.474 5.215 4.740 0.002 0.000 0.299 205 N C -1.030 174.543 175.510 0.106 0.000 1.048 205 N CA -0.370 52.734 53.050 0.089 0.000 0.836 205 N CB 2.265 40.795 38.487 0.072 0.000 1.269 205 N HN 0.506 nan 8.380 nan 0.000 0.486 206 I N 3.117 123.743 120.570 0.094 0.000 2.362 206 I HA 0.296 4.467 4.170 0.002 0.000 0.289 206 I C -2.044 174.083 176.117 0.017 0.000 0.994 206 I CA -1.981 59.383 61.300 0.107 0.000 1.158 206 I CB 2.079 40.152 38.000 0.121 0.000 1.315 206 I HN 0.185 nan 8.210 nan 0.000 0.451 207 P HA 0.115 nan 4.420 nan 0.000 0.274 207 P C -0.918 176.314 177.300 -0.114 0.000 1.231 207 P CA -0.387 62.649 63.100 -0.107 0.000 0.790 207 P CB 0.462 32.046 31.700 -0.193 0.000 0.951 208 N N 0.313 118.939 118.700 -0.123 0.000 2.412 208 N HA 0.253 4.994 4.740 0.002 0.000 0.258 208 N C 1.212 176.660 175.510 -0.104 0.000 1.236 208 N CA 1.118 54.079 53.050 -0.149 0.000 0.882 208 N CB -0.369 38.051 38.487 -0.112 0.000 1.066 208 N HN 0.763 nan 8.380 nan 0.000 0.465 209 G N 0.848 109.593 108.800 -0.092 0.000 2.249 209 G HA2 -0.246 3.715 3.960 0.002 0.000 0.273 209 G HA3 -0.246 3.715 3.960 0.002 0.000 0.273 209 G C -0.352 174.530 174.900 -0.030 0.000 1.036 209 G CA -0.045 45.028 45.100 -0.046 0.000 0.824 209 G HN 0.440 nan 8.290 nan 0.000 0.504 210 V N 0.908 120.807 119.914 -0.025 0.000 2.378 210 V HA 0.445 4.566 4.120 0.002 0.000 0.288 210 V C -1.829 174.332 176.094 0.112 0.000 1.016 210 V CA -1.852 60.449 62.300 0.001 0.000 0.840 210 V CB 2.090 33.836 31.823 -0.128 0.000 0.994 210 V HN 0.113 nan 8.190 nan 0.000 0.431 211 P HA 0.236 nan 4.420 nan 0.000 0.268 211 P C -0.938 176.471 177.300 0.181 0.000 1.205 211 P CA -0.220 62.939 63.100 0.098 0.000 0.771 211 P CB 0.661 32.374 31.700 0.023 0.000 0.858 212 L N 4.813 126.106 121.223 0.117 0.000 2.372 212 L HA 0.401 4.742 4.340 0.002 0.000 0.274 212 L C -1.270 175.580 176.870 -0.033 0.000 0.988 212 L CA -0.559 54.288 54.840 0.012 0.000 0.833 212 L CB 1.686 43.748 42.059 0.006 0.000 1.236 212 L HN 0.025 nan 8.230 nan 0.000 0.410 213 V N 5.852 125.640 119.914 -0.210 0.000 2.370 213 V HA 0.367 4.488 4.120 0.002 0.000 0.279 213 V C -0.555 175.315 176.094 -0.373 0.000 1.029 213 V CA -0.467 61.685 62.300 -0.247 0.000 0.870 213 V CB 0.809 32.371 31.823 -0.434 0.000 0.984 213 V HN 0.589 nan 8.190 nan 0.000 0.451 214 Y N 2.574 122.788 120.300 -0.143 0.000 2.320 214 Y HA 0.377 4.928 4.550 0.002 0.000 0.334 214 Y C 0.804 176.698 175.900 -0.010 0.000 1.055 214 Y CA -0.267 57.787 58.100 -0.076 0.000 1.143 214 Y CB 1.289 39.730 38.460 -0.032 0.000 1.193 214 Y HN 0.605 nan 8.280 nan 0.000 0.477 215 E N 4.819 125.051 120.200 0.054 0.000 2.174 215 E HA 0.438 4.789 4.350 0.002 0.000 0.282 215 E C -1.206 175.506 176.600 0.186 0.000 0.992 215 E CA -0.448 56.032 56.400 0.133 0.000 0.803 215 E CB 1.205 30.974 29.700 0.114 0.000 1.090 215 E HN 0.478 nan 8.360 nan 0.000 0.396 216 L N 3.053 124.414 121.223 0.229 0.000 2.365 216 L HA 0.331 4.672 4.340 0.002 0.000 0.273 216 L C 0.079 177.085 176.870 0.225 0.000 1.000 216 L CA -1.208 53.784 54.840 0.255 0.000 0.819 216 L CB 1.462 43.719 42.059 0.330 0.000 1.284 216 L HN 0.589 nan 8.230 nan 0.000 0.418 217 D N 0.535 121.036 120.400 0.170 0.000 2.414 217 D HA -0.044 4.597 4.640 0.002 0.000 0.259 217 D C 0.943 177.349 176.300 0.177 0.000 1.269 217 D CA -0.363 53.702 54.000 0.108 0.000 1.028 217 D CB 0.493 41.336 40.800 0.072 0.000 1.093 217 D HN 0.718 nan 8.370 nan 0.000 0.545 218 E N -0.843 119.416 120.200 0.099 0.000 2.268 218 E HA -0.143 4.208 4.350 0.002 0.000 0.195 218 E C 0.840 177.577 176.600 0.228 0.000 0.995 218 E CA 0.758 57.273 56.400 0.191 0.000 0.836 218 E CB -0.213 29.532 29.700 0.074 0.000 0.763 218 E HN 0.233 nan 8.360 nan 0.000 0.491 219 S N 0.432 116.226 115.700 0.157 0.000 2.634 219 S HA 0.225 4.696 4.470 0.002 0.000 0.221 219 S C 0.632 175.322 174.600 0.151 0.000 0.952 219 S CA 0.015 58.293 58.200 0.131 0.000 0.930 219 S CB -0.179 63.073 63.200 0.087 0.000 0.780 219 S HN 0.375 nan 8.310 nan 0.000 0.498 220 L N 0.748 122.095 121.223 0.206 0.000 4.089 220 L HA -0.167 4.174 4.340 0.002 0.000 0.408 220 L C -0.415 176.560 176.870 0.175 0.000 1.184 220 L CA 0.038 55.017 54.840 0.231 0.000 0.947 220 L CB -2.375 39.841 42.059 0.262 0.000 2.066 220 L HN 0.224 nan 8.230 nan 0.000 0.851 221 T N 0.727 115.357 114.554 0.128 0.000 2.806 221 T HA 0.424 4.775 4.350 0.002 0.000 0.290 221 T C -2.167 172.595 174.700 0.103 0.000 0.966 221 T CA -1.168 60.972 62.100 0.067 0.000 1.060 221 T CB 1.478 70.372 68.868 0.043 0.000 0.927 221 T HN -0.107 nan 8.240 nan 0.000 0.485 222 P HA 0.161 nan 4.420 nan 0.000 0.262 222 P C 0.281 177.654 177.300 0.122 0.000 1.182 222 P CA 0.208 63.418 63.100 0.184 0.000 0.761 222 P CB 0.484 32.340 31.700 0.259 0.000 0.795 223 I N 2.808 123.445 120.570 0.112 0.000 2.556 223 I HA 0.067 4.238 4.170 0.002 0.000 0.251 223 I C 1.323 177.471 176.117 0.051 0.000 1.105 223 I CA 0.843 62.186 61.300 0.072 0.000 1.436 223 I CB 0.055 38.096 38.000 0.068 0.000 1.139 223 I HN 0.408 nan 8.210 nan 0.000 0.438 224 R N 0.678 121.201 120.500 0.038 0.000 2.752 224 R HA 0.434 4.775 4.340 0.002 0.000 0.271 224 R C -1.344 174.852 176.300 -0.174 0.000 1.026 224 R CA -0.780 55.299 56.100 -0.035 0.000 0.901 224 R CB 1.415 31.723 30.300 0.014 0.000 1.243 224 R HN 0.065 nan 8.270 nan 0.000 0.463 225 H N -0.662 118.185 119.070 -0.372 0.000 2.980 225 H HA 0.574 5.131 4.556 0.002 0.000 0.367 225 H C -1.529 173.575 175.328 -0.375 0.000 1.206 225 H CA -0.904 54.702 56.048 -0.736 0.000 1.126 225 H CB 2.036 30.906 29.762 -1.486 0.000 1.838 225 H HN 0.774 nan 8.280 nan 0.000 0.552 226 Y N -0.920 119.214 120.300 -0.278 0.000 2.521 226 Y HA 0.441 4.992 4.550 0.002 0.000 0.332 226 Y C -1.737 174.067 175.900 -0.160 0.000 1.121 226 Y CA -1.480 56.490 58.100 -0.217 0.000 1.037 226 Y CB 0.349 38.739 38.460 -0.116 0.000 1.330 226 Y HN 0.420 nan 8.280 nan 0.000 0.452 227 Y N 2.339 122.729 120.300 0.150 0.000 2.379 227 Y HA 0.422 4.972 4.550 0.001 0.000 0.337 227 Y C 0.250 176.239 175.900 0.148 0.000 1.238 227 Y CA -0.576 57.589 58.100 0.108 0.000 1.405 227 Y CB 0.579 39.083 38.460 0.073 0.000 1.310 227 Y HN 0.564 nan 8.280 nan 0.000 0.569 228 L N 1.866 123.257 121.223 0.280 0.000 2.317 228 L HA 0.744 5.085 4.340 0.002 0.000 0.281 228 L C 0.509 177.451 176.870 0.119 0.000 1.024 228 L CA -0.314 54.629 54.840 0.171 0.000 0.810 228 L CB 1.241 43.352 42.059 0.086 0.000 1.240 228 L HN 0.904 nan 8.230 nan 0.000 0.427 229 G N 2.215 111.065 108.800 0.084 0.000 2.343 229 G HA2 -0.157 3.804 3.960 0.002 0.000 0.562 229 G HA3 -0.157 3.804 3.960 0.002 0.000 0.562 229 G C -1.380 173.539 174.900 0.033 0.000 1.269 229 G CA -0.891 44.236 45.100 0.045 0.000 1.011 229 G HN 0.595 nan 8.290 nan 0.000 0.498 230 D N 0.574 120.981 120.400 0.011 0.000 2.363 230 D HA 0.345 4.986 4.640 0.002 0.000 0.263 230 D C 1.863 178.162 176.300 -0.001 0.000 1.258 230 D CA -0.028 53.974 54.000 0.005 0.000 0.907 230 D CB 0.815 41.614 40.800 -0.003 0.000 1.107 230 D HN 0.353 nan 8.370 nan 0.000 0.495 231 Q N 2.835 122.642 119.800 0.012 0.000 2.226 231 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 231 Q C 1.366 177.364 176.000 -0.002 0.000 0.975 231 Q CA 0.870 56.681 55.803 0.015 0.000 0.866 231 Q CB 0.083 28.839 28.738 0.030 0.000 0.915 231 Q HN 0.721 nan 8.270 nan 0.000 0.440 232 E N 0.386 120.584 120.200 -0.005 0.000 2.046 232 E HA -0.095 4.256 4.350 0.002 0.000 0.190 232 E C 1.884 178.472 176.600 -0.020 0.000 0.982 232 E CA 0.787 57.182 56.400 -0.009 0.000 0.800 232 E CB 0.093 29.790 29.700 -0.006 0.000 0.756 232 E HN 0.245 nan 8.360 nan 0.000 0.449 233 A N 1.508 124.313 122.820 -0.024 0.000 1.958 233 A HA -0.226 4.095 4.320 0.002 0.000 0.221 233 A C 2.189 179.741 177.584 -0.054 0.000 1.178 233 A CA 2.028 54.045 52.037 -0.033 0.000 0.642 233 A CB -0.829 18.152 19.000 -0.032 0.000 0.816 233 A HN 0.504 nan 8.150 nan 0.000 0.453 234 I N -3.440 117.086 120.570 -0.073 0.000 2.703 234 I HA 0.254 4.425 4.170 0.002 0.000 0.259 234 I C 2.280 178.338 176.117 -0.098 0.000 1.151 234 I CA 1.226 62.449 61.300 -0.128 0.000 1.470 234 I CB -0.402 37.456 38.000 -0.237 0.000 1.112 234 I HN 0.114 nan 8.210 nan 0.000 0.437 235 A N 1.646 124.436 122.820 -0.051 0.000 1.940 235 A HA -0.153 4.168 4.320 0.002 0.000 0.219 235 A C 2.546 180.117 177.584 -0.021 0.000 1.176 235 A CA 2.683 54.706 52.037 -0.023 0.000 0.631 235 A CB -1.051 17.947 19.000 -0.004 0.000 0.814 235 A HN 0.541 nan 8.150 nan 0.000 0.446 236 K N -0.542 119.843 120.400 -0.026 0.000 2.057 236 K HA 0.235 4.556 4.320 0.002 0.000 0.206 236 K C 2.399 178.982 176.600 -0.028 0.000 1.050 236 K CA 1.809 58.083 56.287 -0.022 0.000 0.935 236 K CB -1.385 31.103 32.500 -0.021 0.000 0.715 236 K HN 0.875 nan 8.250 nan 0.000 0.439 237 A N 1.254 124.046 122.820 -0.047 0.000 1.865 237 A HA -0.264 4.056 4.320 0.002 0.000 0.217 237 A C 2.423 179.982 177.584 -0.042 0.000 1.191 237 A CA 1.960 53.965 52.037 -0.054 0.000 0.623 237 A CB -0.480 18.466 19.000 -0.090 0.000 0.826 237 A HN 0.699 nan 8.150 nan 0.000 0.444 238 Q N -0.686 119.087 119.800 -0.044 0.000 2.167 238 Q HA -0.019 4.322 4.340 0.002 0.000 0.202 238 Q C 2.313 178.314 176.000 0.001 0.000 0.970 238 Q CA 1.200 56.993 55.803 -0.016 0.000 0.855 238 Q CB -0.372 28.364 28.738 -0.005 0.000 0.911 238 Q HN 0.697 nan 8.270 nan 0.000 0.438 239 A N 1.018 123.836 122.820 -0.003 0.000 1.898 239 A HA -0.068 4.253 4.320 0.002 0.000 0.216 239 A C 2.282 179.867 177.584 0.002 0.000 1.181 239 A CA 1.436 53.474 52.037 0.003 0.000 0.620 239 A CB -0.717 18.283 19.000 -0.000 0.000 0.819 239 A HN 0.383 nan 8.150 nan 0.000 0.442 240 A N -0.437 122.381 122.820 -0.004 0.000 1.898 240 A HA 0.013 4.334 4.320 0.002 0.000 0.216 240 A C 2.182 179.767 177.584 0.001 0.000 1.181 240 A CA 1.650 53.684 52.037 -0.004 0.000 0.620 240 A CB -1.000 17.995 19.000 -0.008 0.000 0.819 240 A HN 0.394 nan 8.150 nan 0.000 0.442 241 V N 0.315 120.231 119.914 0.004 0.000 2.317 241 V HA -0.246 3.875 4.120 0.002 0.000 0.251 241 V C 2.029 178.138 176.094 0.026 0.000 1.065 241 V CA 1.340 63.651 62.300 0.018 0.000 1.049 241 V CB -1.356 30.482 31.823 0.025 0.000 0.651 241 V HN 0.604 nan 8.190 nan 0.000 0.450 242 A N 0.149 122.984 122.820 0.025 0.000 2.898 242 A HA 0.426 4.747 4.320 0.002 0.000 0.288 242 A C 0.881 178.473 177.584 0.014 0.000 1.771 242 A CA 1.038 53.092 52.037 0.027 0.000 1.383 242 A CB -0.798 18.218 19.000 0.027 0.000 1.028 242 A HN 0.794 nan 8.150 nan 0.000 0.595 243 Q N 0.062 119.867 119.800 0.007 0.000 2.074 243 Q HA 0.483 4.823 4.340 0.002 0.000 0.265 243 Q C 0.727 176.710 176.000 -0.030 0.000 0.855 243 Q CA 0.595 56.389 55.803 -0.014 0.000 1.083 243 Q CB -0.763 27.958 28.738 -0.028 0.000 1.260 243 Q HN 1.423 nan 8.270 nan 0.000 0.427 244 Q N -0.201 119.602 119.800 0.004 0.000 2.291 244 Q HA 0.516 4.857 4.340 0.002 0.000 0.211 244 Q C 0.984 177.005 176.000 0.035 0.000 0.925 244 Q CA 0.354 56.173 55.803 0.027 0.000 0.949 244 Q CB -0.140 28.651 28.738 0.088 0.000 1.015 244 Q HN 1.036 nan 8.270 nan 0.000 0.477 245 G N 0.017 108.825 108.800 0.013 0.000 2.356 245 G HA2 0.519 4.480 3.960 0.002 0.000 0.298 245 G HA3 0.519 4.480 3.960 0.002 0.000 0.298 245 G C 0.262 175.168 174.900 0.010 0.000 1.145 245 G CA 0.155 45.264 45.100 0.015 0.000 0.850 245 G HN 0.763 nan 8.290 nan 0.000 0.487 246 K N 0.824 121.235 120.400 0.018 0.000 2.397 246 K HA 0.467 4.788 4.320 0.002 0.000 0.265 246 K C 1.123 177.723 176.600 0.001 0.000 0.982 246 K CA 0.381 56.677 56.287 0.014 0.000 0.931 246 K CB -0.039 32.471 32.500 0.016 0.000 0.943 246 K HN 1.174 nan 8.250 nan 0.000 0.501 247 S N -0.118 115.580 115.700 -0.004 0.000 2.666 247 S HA 0.743 5.214 4.470 0.002 0.000 0.279 247 S C 0.949 175.545 174.600 -0.008 0.000 1.149 247 S CA -0.383 57.812 58.200 -0.009 0.000 1.020 247 S CB 0.930 64.120 63.200 -0.015 0.000 1.127 247 S HN 1.436 nan 8.310 nan 0.000 0.537 248 A N 0.000 122.814 122.820 -0.009 0.000 2.254 248 A HA 0.000 4.321 4.320 0.002 0.000 0.244 248 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 248 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 248 A HN 0.000 nan 8.150 nan 0.000 0.486