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 2p1r_1_B DATA FIRST_RESID 2 DATA SEQUENCE ANFPASLLIL NGKSADNQPL REAITLLRDE GIQIHVRVTW EKGDAQRYVD DATA SEQUENCE EARRLGVETV IAGGGDGTIN EVSTALIQIR DGVAPALGLL PLGTANDFAT DATA SEQUENCE SAGIPEALDK ALKLAIAGNA XEIDXAXVND KTCFINXATG GFGTRITTXX DATA SEQUENCE XXXXXXXLGG VSYLIHGLXR XDTLTPDRCE IRGENFHWQG DALVIGIGNG DATA SEQUENCE RQAGGGQQLC PTALINDGLL QLRIFTGEEL LPALFSTLTQ SDDNPNIIDG DATA SEQUENCE ASAWFDIHAP HEITFNLDGE PLSGQEFHIE VLPGALRCRL PPDCPLLR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.542 177.584 -0.071 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 2 A CB 0.000 19.027 19.000 0.045 0.000 0.831 3 N N -0.496 118.124 118.700 -0.134 0.000 2.223 3 N HA -0.010 4.731 4.740 0.000 0.000 0.185 3 N C -0.369 174.685 175.510 -0.759 0.000 1.016 3 N CA 1.581 54.354 53.050 -0.461 0.000 0.863 3 N CB -0.255 37.894 38.487 -0.563 0.000 0.983 3 N HN 0.445 nan 8.380 nan 0.000 0.429 4 F N 0.894 120.848 119.950 0.007 0.000 2.550 4 F HA 0.420 4.947 4.527 0.000 0.000 0.348 4 F C -2.255 173.551 175.800 0.010 0.000 1.219 4 F CA -2.147 55.857 58.000 0.007 0.000 1.203 4 F CB 1.169 40.171 39.000 0.002 0.000 1.436 4 F HN -0.290 nan 8.300 nan 0.000 0.541 5 P HA 0.089 nan 4.420 nan 0.000 0.268 5 P C 0.015 177.377 177.300 0.104 0.000 1.208 5 P CA -0.103 63.048 63.100 0.084 0.000 0.777 5 P CB 0.701 32.430 31.700 0.048 0.000 0.875 6 A N 2.357 125.233 122.820 0.093 0.000 2.520 6 A HA 0.434 4.754 4.320 0.000 0.000 0.235 6 A C 0.433 178.085 177.584 0.113 0.000 1.065 6 A CA 0.567 52.665 52.037 0.101 0.000 0.764 6 A CB -0.459 18.615 19.000 0.124 0.000 1.002 6 A HN 0.586 nan 8.150 nan 0.000 0.502 7 S N 0.949 116.723 115.700 0.123 0.000 2.618 7 S HA 0.735 5.205 4.470 0.000 0.000 0.277 7 S C -1.089 173.611 174.600 0.167 0.000 1.138 7 S CA -0.830 57.442 58.200 0.121 0.000 0.844 7 S CB 1.581 64.835 63.200 0.089 0.000 1.127 7 S HN 1.278 nan 8.310 nan 0.000 0.474 8 L N 2.119 123.420 121.223 0.131 0.000 2.376 8 L HA 0.682 5.022 4.340 0.000 0.000 0.275 8 L C -1.632 175.282 176.870 0.073 0.000 0.987 8 L CA -1.032 53.884 54.840 0.126 0.000 0.828 8 L CB 1.371 43.480 42.059 0.083 0.000 1.249 8 L HN 0.905 nan 8.230 nan 0.000 0.409 9 L N 6.540 127.793 121.223 0.051 0.000 2.265 9 L HA 0.536 4.876 4.340 0.000 0.000 0.289 9 L C -0.633 176.241 176.870 0.006 0.000 1.033 9 L CA -0.007 54.852 54.840 0.031 0.000 0.814 9 L CB 0.889 42.961 42.059 0.022 0.000 1.203 9 L HN 0.530 nan 8.230 nan 0.000 0.423 10 I N 6.420 127.008 120.570 0.029 0.000 2.287 10 I HA 0.174 4.344 4.170 0.000 0.000 0.290 10 I C -0.659 175.483 176.117 0.043 0.000 1.069 10 I CA -0.521 60.803 61.300 0.038 0.000 1.237 10 I CB 1.064 39.122 38.000 0.097 0.000 1.418 10 I HN 0.458 nan 8.210 nan 0.000 0.481 11 L N 7.984 129.221 121.223 0.023 0.000 2.257 11 L HA 0.327 4.667 4.340 0.000 0.000 0.290 11 L C 0.347 177.253 176.870 0.060 0.000 1.044 11 L CA 0.006 54.867 54.840 0.035 0.000 0.810 11 L CB 0.789 42.859 42.059 0.018 0.000 1.193 11 L HN 0.480 nan 8.230 nan 0.000 0.425 12 N N 3.276 122.013 118.700 0.061 0.000 2.468 12 N HA -0.006 4.734 4.740 0.000 0.000 0.265 12 N C 1.234 176.785 175.510 0.068 0.000 1.199 12 N CA 0.918 54.008 53.050 0.067 0.000 0.928 12 N CB 1.637 40.154 38.487 0.050 0.000 1.059 12 N HN 0.891 nan 8.380 nan 0.000 0.467 13 G N 4.149 113.004 108.800 0.092 0.000 2.545 13 G HA2 -0.311 3.649 3.960 0.000 0.000 0.222 13 G HA3 -0.311 3.649 3.960 0.000 0.000 0.222 13 G C 1.308 176.251 174.900 0.072 0.000 1.126 13 G CA 0.897 46.062 45.100 0.109 0.000 0.754 13 G HN 0.709 nan 8.290 nan 0.000 0.583 14 K N 0.456 120.882 120.400 0.043 0.000 2.442 14 K HA -0.032 4.288 4.320 0.000 0.000 0.199 14 K C 1.472 178.092 176.600 0.033 0.000 1.044 14 K CA 1.150 57.455 56.287 0.030 0.000 0.941 14 K CB 0.023 32.532 32.500 0.015 0.000 0.759 14 K HN 0.497 nan 8.250 nan 0.000 0.472 15 S N -1.925 113.798 115.700 0.039 0.000 2.977 15 S HA 0.388 4.858 4.470 0.000 0.000 0.250 15 S C 0.958 175.578 174.600 0.034 0.000 1.005 15 S CA -0.286 57.934 58.200 0.033 0.000 1.081 15 S CB 1.119 64.338 63.200 0.031 0.000 1.018 15 S HN 0.168 nan 8.310 nan 0.000 0.539 16 A N 2.527 125.372 122.820 0.041 0.000 1.929 16 A HA 0.012 4.333 4.320 0.000 0.000 0.216 16 A C 1.487 179.088 177.584 0.028 0.000 1.176 16 A CA 1.370 53.430 52.037 0.038 0.000 0.628 16 A CB -0.685 18.346 19.000 0.053 0.000 0.816 16 A HN 0.684 nan 8.150 nan 0.000 0.444 17 D N -0.211 120.207 120.400 0.029 0.000 2.344 17 D HA -0.014 4.627 4.640 0.000 0.000 0.242 17 D C 0.280 176.590 176.300 0.017 0.000 1.159 17 D CA -0.323 53.690 54.000 0.022 0.000 0.859 17 D CB -0.636 40.179 40.800 0.024 0.000 0.925 17 D HN 0.229 nan 8.370 nan 0.000 0.510 18 N N 1.621 120.331 118.700 0.017 0.000 2.400 18 N HA -0.067 4.673 4.740 0.000 0.000 0.267 18 N C 0.839 176.355 175.510 0.009 0.000 1.208 18 N CA 0.040 53.099 53.050 0.014 0.000 0.951 18 N CB 0.804 39.300 38.487 0.015 0.000 1.227 18 N HN 0.094 nan 8.380 nan 0.000 0.488 19 Q N 3.790 123.594 119.800 0.007 0.000 2.050 19 Q HA -0.042 4.299 4.340 0.000 0.000 0.202 19 Q C -0.837 175.164 176.000 0.002 0.000 0.980 19 Q CA 1.528 57.334 55.803 0.004 0.000 0.840 19 Q CB -1.014 27.726 28.738 0.003 0.000 0.898 19 Q HN 0.575 nan 8.270 nan 0.000 0.424 20 P HA -0.157 nan 4.420 nan 0.000 0.215 20 P C 1.586 178.887 177.300 0.002 0.000 1.157 20 P CA 0.832 63.933 63.100 0.002 0.000 0.868 20 P CB -0.195 31.507 31.700 0.004 0.000 0.788 21 L N 0.074 121.300 121.223 0.005 0.000 2.013 21 L HA -0.188 4.152 4.340 0.000 0.000 0.212 21 L C 2.440 179.310 176.870 -0.001 0.000 1.073 21 L CA 1.954 56.797 54.840 0.005 0.000 0.753 21 L CB -1.124 40.941 42.059 0.010 0.000 0.890 21 L HN -0.198 nan 8.230 nan 0.000 0.432 22 R N -0.501 119.998 120.500 -0.002 0.000 2.083 22 R HA -0.200 4.141 4.340 0.000 0.000 0.237 22 R C 2.191 178.484 176.300 -0.012 0.000 1.137 22 R CA 2.036 58.132 56.100 -0.007 0.000 0.951 22 R CB -0.260 30.037 30.300 -0.005 0.000 0.851 22 R HN 0.591 nan 8.270 nan 0.000 0.434 23 E N -0.198 119.996 120.200 -0.010 0.000 2.058 23 E HA -0.205 4.146 4.350 0.000 0.000 0.194 23 E C 1.989 178.579 176.600 -0.018 0.000 0.997 23 E CA 1.249 57.642 56.400 -0.013 0.000 0.801 23 E CB -0.174 29.520 29.700 -0.010 0.000 0.746 23 E HN 0.463 nan 8.360 nan 0.000 0.450 24 A N 1.212 124.024 122.820 -0.014 0.000 1.908 24 A HA -0.190 4.130 4.320 0.000 0.000 0.218 24 A C 2.181 179.749 177.584 -0.026 0.000 1.181 24 A CA 1.189 53.216 52.037 -0.017 0.000 0.627 24 A CB -0.600 18.395 19.000 -0.007 0.000 0.818 24 A HN 0.154 nan 8.150 nan 0.000 0.445 25 I N -0.794 119.762 120.570 -0.023 0.000 2.315 25 I HA -0.194 3.977 4.170 0.000 0.000 0.248 25 I C 2.537 178.627 176.117 -0.045 0.000 1.117 25 I CA 1.624 62.905 61.300 -0.032 0.000 1.404 25 I CB -0.416 37.569 38.000 -0.025 0.000 1.071 25 I HN 0.247 nan 8.210 nan 0.000 0.419 26 T N 1.204 115.734 114.554 -0.038 0.000 2.777 26 T HA -0.089 4.261 4.350 0.000 0.000 0.266 26 T C 1.940 176.610 174.700 -0.051 0.000 1.040 26 T CA 1.138 63.212 62.100 -0.042 0.000 1.141 26 T CB -0.191 68.658 68.868 -0.032 0.000 0.868 26 T HN 0.234 nan 8.240 nan 0.000 0.444 27 L N 0.404 121.597 121.223 -0.050 0.000 2.083 27 L HA -0.015 4.325 4.340 0.000 0.000 0.209 27 L C 2.404 179.223 176.870 -0.086 0.000 1.083 27 L CA 1.140 55.945 54.840 -0.058 0.000 0.752 27 L CB -0.566 41.464 42.059 -0.049 0.000 0.899 27 L HN 0.279 nan 8.230 nan 0.000 0.433 28 L N -0.764 120.401 121.223 -0.097 0.000 2.156 28 L HA -0.141 4.199 4.340 0.000 0.000 0.208 28 L C 2.678 179.464 176.870 -0.141 0.000 1.095 28 L CA 0.747 55.498 54.840 -0.149 0.000 0.770 28 L CB -0.371 41.604 42.059 -0.140 0.000 0.914 28 L HN 0.173 nan 8.230 nan 0.000 0.439 29 R N 0.188 120.627 120.500 -0.101 0.000 2.148 29 R HA -0.142 4.198 4.340 0.000 0.000 0.227 29 R C 1.740 177.989 176.300 -0.085 0.000 1.103 29 R CA 1.129 57.173 56.100 -0.093 0.000 0.983 29 R CB -0.040 30.213 30.300 -0.078 0.000 0.874 29 R HN 0.270 nan 8.270 nan 0.000 0.451 30 D N 0.255 120.607 120.400 -0.080 0.000 2.149 30 D HA -0.118 4.522 4.640 0.000 0.000 0.201 30 D C 0.848 177.103 176.300 -0.076 0.000 0.972 30 D CA 1.077 55.037 54.000 -0.067 0.000 0.835 30 D CB 0.005 40.771 40.800 -0.058 0.000 0.966 30 D HN 0.342 nan 8.370 nan 0.000 0.476 31 E N -0.347 119.790 120.200 -0.105 0.000 2.505 31 E HA 0.156 4.506 4.350 0.000 0.000 0.197 31 E C 1.124 177.657 176.600 -0.111 0.000 1.111 31 E CA 0.304 56.632 56.400 -0.120 0.000 0.887 31 E CB 0.059 29.649 29.700 -0.184 0.000 0.913 31 E HN 0.321 nan 8.360 nan 0.000 0.517 32 G N 1.181 109.927 108.800 -0.090 0.000 2.195 32 G HA2 -0.301 3.659 3.960 0.000 0.000 0.246 32 G HA3 -0.301 3.659 3.960 0.000 0.000 0.246 32 G C 0.366 175.224 174.900 -0.070 0.000 0.984 32 G CA -0.134 44.927 45.100 -0.066 0.000 0.633 32 G HN 0.264 nan 8.290 nan 0.000 0.525 33 I N 1.554 122.056 120.570 -0.114 0.000 2.618 33 I HA 0.172 4.342 4.170 0.000 0.000 0.284 33 I C 0.799 176.866 176.117 -0.084 0.000 1.146 33 I CA 0.300 61.541 61.300 -0.098 0.000 1.425 33 I CB 0.742 38.629 38.000 -0.189 0.000 1.383 33 I HN 0.184 nan 8.210 nan 0.000 0.562 34 Q N 7.110 126.873 119.800 -0.062 0.000 2.331 34 Q HA 0.562 4.902 4.340 0.000 0.000 0.257 34 Q C -0.893 175.018 176.000 -0.149 0.000 0.957 34 Q CA -0.201 55.524 55.803 -0.130 0.000 0.923 34 Q CB 1.804 30.473 28.738 -0.115 0.000 1.212 34 Q HN 0.540 nan 8.270 nan 0.000 0.443 35 I N 3.398 123.843 120.570 -0.208 0.000 2.493 35 I HA 0.223 4.393 4.170 0.000 0.000 0.279 35 I C -0.333 175.676 176.117 -0.180 0.000 1.045 35 I CA -0.698 60.521 61.300 -0.136 0.000 1.106 35 I CB 0.856 38.817 38.000 -0.064 0.000 1.216 35 I HN 0.536 nan 8.210 nan 0.000 0.459 36 H N 5.089 124.152 119.070 -0.011 0.000 2.652 36 H HA 0.419 4.975 4.556 0.000 0.000 0.349 36 H C -0.457 174.842 175.328 -0.049 0.000 1.099 36 H CA -0.213 55.819 56.048 -0.028 0.000 1.417 36 H CB 2.245 31.994 29.762 -0.022 0.000 1.457 36 H HN 0.191 nan 8.280 nan 0.000 0.568 37 V N 4.885 124.823 119.914 0.041 0.000 2.531 37 V HA 0.346 4.467 4.120 0.000 0.000 0.301 37 V C -0.031 175.983 176.094 -0.133 0.000 1.034 37 V CA -0.804 61.474 62.300 -0.037 0.000 0.865 37 V CB 1.824 33.627 31.823 -0.034 0.000 0.995 37 V HN 0.663 nan 8.190 nan 0.000 0.424 38 R N 2.663 123.018 120.500 -0.242 0.000 2.628 38 R HA 0.667 5.007 4.340 0.000 0.000 0.288 38 R C -1.302 174.798 176.300 -0.333 0.000 0.980 38 R CA -0.660 55.111 56.100 -0.548 0.000 0.891 38 R CB 2.294 31.849 30.300 -1.242 0.000 1.188 38 R HN 0.522 nan 8.270 nan 0.000 0.450 39 V N 2.429 122.221 119.914 -0.204 0.000 2.448 39 V HA 0.504 4.624 4.120 0.000 0.000 0.295 39 V C 0.179 176.385 176.094 0.187 0.000 1.025 39 V CA -0.330 61.978 62.300 0.013 0.000 0.859 39 V CB 1.767 33.614 31.823 0.039 0.000 0.988 39 V HN 0.926 nan 8.190 nan 0.000 0.431 40 T N 2.995 117.691 114.554 0.236 0.000 2.828 40 T HA 0.283 4.633 4.350 0.000 0.000 0.290 40 T C 0.040 174.933 174.700 0.321 0.000 1.019 40 T CA 0.208 62.493 62.100 0.309 0.000 1.031 40 T CB 1.488 70.490 68.868 0.224 0.000 1.001 40 T HN 0.977 nan 8.240 nan 0.000 0.531 41 W N 0.984 122.339 121.300 0.091 0.000 3.336 41 W HA 0.297 4.957 4.660 0.000 0.000 0.221 41 W C 0.245 176.789 176.519 0.042 0.000 1.086 41 W CA 0.072 57.452 57.345 0.059 0.000 1.457 41 W CB 0.684 30.177 29.460 0.055 0.000 0.756 41 W HN 1.052 nan 8.180 nan 0.000 0.783 42 E N -0.293 119.995 120.200 0.145 0.000 2.447 42 E HA 0.268 4.619 4.350 0.000 0.000 0.279 42 E C -1.024 175.598 176.600 0.037 0.000 1.053 42 E CA -0.977 55.418 56.400 -0.010 0.000 0.840 42 E CB 0.969 30.673 29.700 0.007 0.000 1.409 42 E HN -0.233 nan 8.360 nan 0.000 0.461 43 K N -0.047 120.354 120.400 0.001 0.000 2.524 43 K HA 0.199 4.519 4.320 0.000 0.000 0.279 43 K C 0.739 177.351 176.600 0.021 0.000 0.993 43 K CA 1.852 58.145 56.287 0.010 0.000 1.030 43 K CB 0.360 32.860 32.500 -0.001 0.000 0.891 43 K HN 0.850 nan 8.250 nan 0.000 0.488 44 G N 2.822 111.629 108.800 0.011 0.000 2.349 44 G HA2 -0.261 3.699 3.960 0.000 0.000 0.213 44 G HA3 -0.261 3.699 3.960 0.000 0.000 0.213 44 G C 0.728 175.606 174.900 -0.037 0.000 1.044 44 G CA 0.211 45.307 45.100 -0.007 0.000 0.633 44 G HN 0.677 nan 8.290 nan 0.000 0.506 45 D N 1.500 121.887 120.400 -0.021 0.000 2.116 45 D HA -0.017 4.623 4.640 0.000 0.000 0.193 45 D C 2.779 179.015 176.300 -0.106 0.000 0.998 45 D CA 2.162 56.102 54.000 -0.100 0.000 0.836 45 D CB -0.794 40.042 40.800 0.060 0.000 0.951 45 D HN 0.792 nan 8.370 nan 0.000 0.449 46 A N 0.947 123.791 122.820 0.040 0.000 1.903 46 A HA -0.321 3.999 4.320 0.000 0.000 0.219 46 A C 2.198 179.802 177.584 0.035 0.000 1.191 46 A CA 2.592 54.682 52.037 0.089 0.000 0.638 46 A CB -0.879 18.165 19.000 0.073 0.000 0.823 46 A HN 0.233 nan 8.150 nan 0.000 0.451 47 Q N -0.167 119.626 119.800 -0.012 0.000 2.084 47 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 47 Q C 2.166 178.130 176.000 -0.059 0.000 0.978 47 Q CA 2.278 58.068 55.803 -0.023 0.000 0.844 47 Q CB -0.380 28.343 28.738 -0.025 0.000 0.898 47 Q HN 0.656 nan 8.270 nan 0.000 0.426 48 R N -1.331 119.077 120.500 -0.153 0.000 2.081 48 R HA -0.165 4.175 4.340 0.000 0.000 0.235 48 R C 1.955 178.129 176.300 -0.209 0.000 1.131 48 R CA 1.741 57.697 56.100 -0.239 0.000 0.960 48 R CB -0.329 29.726 30.300 -0.408 0.000 0.856 48 R HN 0.480 nan 8.270 nan 0.000 0.436 49 Y N -0.993 119.316 120.300 0.015 0.000 2.395 49 Y HA -0.101 4.449 4.550 0.000 0.000 0.293 49 Y C 2.223 178.125 175.900 0.003 0.000 1.123 49 Y CA 0.249 58.355 58.100 0.010 0.000 1.227 49 Y CB 0.294 38.767 38.460 0.022 0.000 1.012 49 Y HN -0.097 nan 8.280 nan 0.000 0.552 50 V N 0.049 120.039 119.914 0.127 0.000 2.427 50 V HA -0.260 3.860 4.120 0.000 0.000 0.248 50 V C 1.557 177.679 176.094 0.047 0.000 1.051 50 V CA 1.859 64.206 62.300 0.077 0.000 1.048 50 V CB -0.389 31.463 31.823 0.050 0.000 0.666 50 V HN 0.405 nan 8.190 nan 0.000 0.456 51 D N -0.393 120.023 120.400 0.028 0.000 2.144 51 D HA -0.168 4.472 4.640 0.000 0.000 0.200 51 D C 2.169 178.480 176.300 0.019 0.000 0.978 51 D CA 1.217 55.225 54.000 0.012 0.000 0.833 51 D CB -0.025 40.770 40.800 -0.007 0.000 0.961 51 D HN 0.552 nan 8.370 nan 0.000 0.470 52 E N 0.366 120.592 120.200 0.043 0.000 2.106 52 E HA -0.097 4.253 4.350 0.000 0.000 0.192 52 E C 1.962 178.563 176.600 0.001 0.000 0.984 52 E CA 0.719 57.142 56.400 0.040 0.000 0.806 52 E CB 0.093 29.860 29.700 0.112 0.000 0.750 52 E HN 0.136 nan 8.360 nan 0.000 0.458 53 A N 1.312 124.144 122.820 0.021 0.000 1.972 53 A HA -0.181 4.139 4.320 0.000 0.000 0.219 53 A C 2.104 179.681 177.584 -0.011 0.000 1.169 53 A CA 1.192 53.224 52.037 -0.009 0.000 0.635 53 A CB -0.375 18.644 19.000 0.031 0.000 0.810 53 A HN 0.156 nan 8.150 nan 0.000 0.446 54 R N -0.698 119.804 120.500 0.003 0.000 2.070 54 R HA -0.074 4.267 4.340 0.000 0.000 0.233 54 R C 2.373 178.669 176.300 -0.007 0.000 1.137 54 R CA 1.483 57.585 56.100 0.002 0.000 0.945 54 R CB -0.362 29.941 30.300 0.005 0.000 0.845 54 R HN 0.469 nan 8.270 nan 0.000 0.430 55 R N 0.651 121.144 120.500 -0.012 0.000 2.159 55 R HA -0.091 4.249 4.340 0.000 0.000 0.237 55 R C 1.892 178.175 176.300 -0.028 0.000 1.131 55 R CA 0.947 57.038 56.100 -0.015 0.000 0.982 55 R CB -0.223 30.069 30.300 -0.014 0.000 0.868 55 R HN 0.256 nan 8.270 nan 0.000 0.453 56 L N -0.106 121.084 121.223 -0.055 0.000 2.612 56 L HA 0.173 4.513 4.340 0.000 0.000 0.230 56 L C 0.971 177.826 176.870 -0.025 0.000 1.140 56 L CA 0.067 54.857 54.840 -0.083 0.000 0.896 56 L CB 0.070 41.981 42.059 -0.246 0.000 1.065 56 L HN 0.331 nan 8.230 nan 0.000 0.447 57 G N 1.446 110.242 108.800 -0.007 0.000 2.321 57 G HA2 -0.278 3.682 3.960 0.000 0.000 0.287 57 G HA3 -0.278 3.682 3.960 0.000 0.000 0.287 57 G C 0.428 175.348 174.900 0.032 0.000 1.018 57 G CA 0.531 45.640 45.100 0.015 0.000 0.855 57 G HN 0.317 nan 8.290 nan 0.000 0.507 58 V N -3.582 116.353 119.914 0.034 0.000 2.881 58 V HA 0.565 4.685 4.120 0.000 0.000 0.303 58 V C 1.089 177.214 176.094 0.051 0.000 1.070 58 V CA 0.329 62.667 62.300 0.064 0.000 1.074 58 V CB 1.431 33.306 31.823 0.087 0.000 1.012 58 V HN 0.333 nan 8.190 nan 0.000 0.482 59 E N 1.047 121.280 120.200 0.056 0.000 2.474 59 E HA 0.188 4.538 4.350 0.000 0.000 0.195 59 E C -0.162 176.464 176.600 0.044 0.000 1.039 59 E CA 0.367 56.793 56.400 0.043 0.000 0.881 59 E CB 0.631 30.354 29.700 0.038 0.000 0.970 59 E HN 0.898 nan 8.360 nan 0.000 0.486 60 T N 0.465 115.052 114.554 0.056 0.000 3.032 60 T HA 0.299 4.649 4.350 0.000 0.000 0.312 60 T C -0.848 173.889 174.700 0.062 0.000 1.078 60 T CA -0.572 61.562 62.100 0.056 0.000 1.028 60 T CB 2.455 71.358 68.868 0.059 0.000 1.091 60 T HN -0.245 nan 8.240 nan 0.000 0.457 61 V N 4.288 124.235 119.914 0.056 0.000 2.350 61 V HA 0.479 4.599 4.120 0.000 0.000 0.285 61 V C -0.199 175.930 176.094 0.058 0.000 1.014 61 V CA -0.758 61.577 62.300 0.058 0.000 0.831 61 V CB 1.033 32.888 31.823 0.054 0.000 1.000 61 V HN 0.776 nan 8.190 nan 0.000 0.433 62 I N 4.170 124.776 120.570 0.060 0.000 2.331 62 I HA 0.554 4.724 4.170 0.000 0.000 0.292 62 I C 0.730 176.881 176.117 0.057 0.000 0.998 62 I CA -0.365 60.970 61.300 0.059 0.000 1.267 62 I CB 1.539 39.573 38.000 0.057 0.000 1.386 62 I HN 0.635 nan 8.210 nan 0.000 0.476 63 A N 5.073 127.929 122.820 0.059 0.000 2.310 63 A HA 0.562 4.882 4.320 0.000 0.000 0.300 63 A C 0.602 178.221 177.584 0.058 0.000 1.269 63 A CA -0.350 51.722 52.037 0.058 0.000 0.909 63 A CB 0.000 19.032 19.000 0.054 0.000 1.144 63 A HN 0.919 nan 8.150 nan 0.000 0.540 64 G N 1.911 110.743 108.800 0.053 0.000 3.161 64 G HA2 0.577 4.537 3.960 0.000 0.000 0.328 64 G HA3 0.577 4.537 3.960 0.000 0.000 0.328 64 G C 0.218 175.147 174.900 0.049 0.000 1.037 64 G CA 0.311 45.440 45.100 0.049 0.000 1.416 64 G HN 1.459 nan 8.290 nan 0.000 0.486 65 G N 0.010 108.841 108.800 0.052 0.000 2.335 65 G HA2 0.625 4.585 3.960 0.000 0.000 0.291 65 G HA3 0.625 4.585 3.960 0.000 0.000 0.291 65 G C 0.122 175.055 174.900 0.056 0.000 1.261 65 G CA 0.135 45.265 45.100 0.050 0.000 0.871 65 G HN 0.781 nan 8.290 nan 0.000 0.491 66 G N -1.143 107.689 108.800 0.052 0.000 2.508 66 G HA2 0.425 4.385 3.960 0.000 0.000 0.278 66 G HA3 0.425 4.385 3.960 0.000 0.000 0.278 66 G C 0.530 175.467 174.900 0.062 0.000 1.389 66 G CA 0.664 45.800 45.100 0.061 0.000 1.050 66 G HN 0.425 nan 8.290 nan 0.000 0.522 67 D N -0.149 120.291 120.400 0.068 0.000 2.158 67 D HA -0.140 4.501 4.640 0.000 0.000 0.197 67 D C 2.459 178.774 176.300 0.026 0.000 0.995 67 D CA 1.566 55.599 54.000 0.055 0.000 0.846 67 D CB -0.483 40.355 40.800 0.064 0.000 0.941 67 D HN 0.418 nan 8.370 nan 0.000 0.456 68 G N 0.421 109.237 108.800 0.027 0.000 2.446 68 G HA2 -0.267 3.694 3.960 0.000 0.000 0.217 68 G HA3 -0.267 3.694 3.960 0.000 0.000 0.217 68 G C 1.751 176.663 174.900 0.021 0.000 1.168 68 G CA 1.424 46.535 45.100 0.019 0.000 0.771 68 G HN 0.219 nan 8.290 nan 0.000 0.551 69 T N 1.278 115.850 114.554 0.028 0.000 2.777 69 T HA -0.012 4.338 4.350 0.000 0.000 0.266 69 T C 2.398 177.115 174.700 0.028 0.000 1.040 69 T CA 0.866 62.987 62.100 0.035 0.000 1.141 69 T CB -0.147 68.747 68.868 0.045 0.000 0.868 69 T HN 0.253 nan 8.240 nan 0.000 0.444 70 I N 1.407 121.989 120.570 0.019 0.000 2.226 70 I HA -0.203 3.967 4.170 0.000 0.000 0.245 70 I C 2.425 178.521 176.117 -0.035 0.000 1.100 70 I CA 1.246 62.541 61.300 -0.007 0.000 1.374 70 I CB -0.514 37.467 38.000 -0.032 0.000 1.057 70 I HN 0.352 nan 8.210 nan 0.000 0.413 71 N N 0.456 119.139 118.700 -0.028 0.000 2.058 71 N HA -0.242 4.498 4.740 0.000 0.000 0.191 71 N C 1.875 177.383 175.510 -0.005 0.000 1.037 71 N CA 1.265 54.302 53.050 -0.021 0.000 0.848 71 N CB -0.078 38.416 38.487 0.011 0.000 1.021 71 N HN 0.344 nan 8.380 nan 0.000 0.422 72 E N 0.461 120.667 120.200 0.010 0.000 2.097 72 E HA -0.182 4.168 4.350 0.000 0.000 0.196 72 E C 1.961 178.571 176.600 0.018 0.000 1.000 72 E CA 0.985 57.395 56.400 0.017 0.000 0.804 72 E CB 0.170 29.887 29.700 0.027 0.000 0.740 72 E HN 0.108 nan 8.360 nan 0.000 0.454 73 V N 0.052 119.979 119.914 0.021 0.000 2.307 73 V HA -0.227 3.893 4.120 0.000 0.000 0.245 73 V C 2.290 178.389 176.094 0.008 0.000 1.045 73 V CA 1.866 64.181 62.300 0.026 0.000 1.024 73 V CB -0.376 31.468 31.823 0.035 0.000 0.651 73 V HN 0.232 nan 8.190 nan 0.000 0.449 74 S N -0.306 115.387 115.700 -0.013 0.000 2.370 74 S HA -0.220 4.250 4.470 0.000 0.000 0.226 74 S C 2.069 176.654 174.600 -0.025 0.000 1.033 74 S CA 2.013 60.196 58.200 -0.030 0.000 1.011 74 S CB -0.446 62.712 63.200 -0.070 0.000 0.852 74 S HN 0.683 nan 8.310 nan 0.000 0.457 75 T N 2.137 116.679 114.554 -0.020 0.000 2.788 75 T HA -0.056 4.294 4.350 0.000 0.000 0.268 75 T C 2.079 176.774 174.700 -0.009 0.000 1.044 75 T CA 1.271 63.362 62.100 -0.015 0.000 1.139 75 T CB -0.410 68.455 68.868 -0.005 0.000 0.867 75 T HN 0.477 nan 8.240 nan 0.000 0.454 76 A N 0.869 123.688 122.820 -0.001 0.000 1.897 76 A HA 0.096 4.416 4.320 0.000 0.000 0.215 76 A C 2.161 179.745 177.584 0.002 0.000 1.181 76 A CA 0.867 52.905 52.037 0.002 0.000 0.620 76 A CB -0.672 18.334 19.000 0.009 0.000 0.821 76 A HN 0.340 nan 8.150 nan 0.000 0.443 77 L N -0.695 120.530 121.223 0.003 0.000 2.083 77 L HA -0.075 4.265 4.340 0.000 0.000 0.209 77 L C 2.142 179.010 176.870 -0.004 0.000 1.083 77 L CA 1.302 56.144 54.840 0.003 0.000 0.752 77 L CB -0.645 41.418 42.059 0.005 0.000 0.899 77 L HN 0.354 nan 8.230 nan 0.000 0.433 78 I N -0.821 119.742 120.570 -0.011 0.000 2.614 78 I HA -0.255 3.916 4.170 0.000 0.000 0.258 78 I C 2.234 178.343 176.117 -0.013 0.000 1.189 78 I CA 1.198 62.488 61.300 -0.017 0.000 1.462 78 I CB -0.252 37.731 38.000 -0.028 0.000 1.092 78 I HN 0.398 nan 8.210 nan 0.000 0.442 79 Q N -0.299 119.495 119.800 -0.010 0.000 2.451 79 Q HA 0.130 4.470 4.340 0.000 0.000 0.206 79 Q C 0.409 176.405 176.000 -0.006 0.000 0.947 79 Q CA 0.201 55.999 55.803 -0.008 0.000 0.937 79 Q CB 0.256 28.990 28.738 -0.007 0.000 1.025 79 Q HN 0.422 nan 8.270 nan 0.000 0.511 80 I N 1.288 121.856 120.570 -0.004 0.000 2.379 80 I HA 0.030 4.200 4.170 0.000 0.000 0.290 80 I C 0.858 176.974 176.117 -0.002 0.000 1.063 80 I CA 0.016 61.315 61.300 -0.002 0.000 1.351 80 I CB 0.810 38.811 38.000 0.002 0.000 1.410 80 I HN -0.052 nan 8.210 nan 0.000 0.505 81 R N 2.115 122.614 120.500 -0.003 0.000 2.287 81 R HA 0.095 4.435 4.340 0.000 0.000 0.197 81 R C -0.159 176.140 176.300 -0.002 0.000 0.900 81 R CA 0.164 56.262 56.100 -0.003 0.000 1.052 81 R CB 0.040 30.337 30.300 -0.005 0.000 1.117 81 R HN 0.465 nan 8.270 nan 0.000 0.568 82 D N 1.762 122.161 120.400 -0.001 0.000 2.422 82 D HA 0.235 4.875 4.640 0.000 0.000 0.263 82 D C 0.987 177.287 176.300 0.001 0.000 1.334 82 D CA 1.284 55.284 54.000 -0.000 0.000 1.105 82 D CB -0.135 40.665 40.800 -0.000 0.000 1.107 82 D HN 0.380 nan 8.370 nan 0.000 0.522 83 G N 1.195 109.996 108.800 0.001 0.000 2.509 83 G HA2 -0.259 3.702 3.960 0.000 0.000 0.259 83 G HA3 -0.259 3.702 3.960 0.000 0.000 0.259 83 G C -0.310 174.591 174.900 0.003 0.000 1.169 83 G CA -0.108 44.993 45.100 0.002 0.000 0.953 83 G HN 0.471 nan 8.290 nan 0.000 0.563 84 V N 1.798 121.715 119.914 0.005 0.000 2.370 84 V HA 0.685 4.805 4.120 0.000 0.000 0.283 84 V C 1.054 177.153 176.094 0.008 0.000 1.023 84 V CA 0.141 62.445 62.300 0.006 0.000 0.857 84 V CB 0.731 32.559 31.823 0.007 0.000 0.985 84 V HN 1.741 nan 8.190 nan 0.000 0.443 85 A N 7.399 130.224 122.820 0.008 0.000 2.313 85 A HA 0.752 5.072 4.320 0.000 0.000 0.261 85 A C -2.342 175.251 177.584 0.015 0.000 1.090 85 A CA -1.256 50.788 52.037 0.011 0.000 0.807 85 A CB -0.088 18.917 19.000 0.008 0.000 1.055 85 A HN 0.689 nan 8.150 nan 0.000 0.492 86 P HA 0.368 nan 4.420 nan 0.000 0.272 86 P C -0.325 176.991 177.300 0.026 0.000 1.223 86 P CA 0.086 63.202 63.100 0.026 0.000 0.784 86 P CB 0.650 32.369 31.700 0.032 0.000 0.923 87 A N 2.048 124.885 122.820 0.029 0.000 2.332 87 A HA 0.412 4.732 4.320 0.000 0.000 0.258 87 A C -0.420 177.187 177.584 0.038 0.000 1.087 87 A CA -0.287 51.768 52.037 0.031 0.000 0.802 87 A CB -0.210 18.808 19.000 0.030 0.000 1.042 87 A HN 0.579 nan 8.150 nan 0.000 0.489 88 L N 1.458 122.706 121.223 0.041 0.000 2.292 88 L HA 0.660 5.000 4.340 0.000 0.000 0.284 88 L C 0.467 177.374 176.870 0.063 0.000 1.065 88 L CA 0.448 55.317 54.840 0.048 0.000 0.806 88 L CB 1.094 43.179 42.059 0.043 0.000 1.175 88 L HN 0.702 nan 8.230 nan 0.000 0.431 89 G N 5.590 114.429 108.800 0.065 0.000 2.448 89 G HA2 0.638 4.598 3.960 0.000 0.000 0.324 89 G HA3 0.638 4.598 3.960 0.000 0.000 0.324 89 G C -1.455 173.494 174.900 0.081 0.000 1.203 89 G CA -0.689 44.454 45.100 0.071 0.000 0.954 89 G HN 0.635 nan 8.290 nan 0.000 0.480 90 L N 0.959 122.235 121.223 0.088 0.000 2.346 90 L HA 0.615 4.955 4.340 0.000 0.000 0.274 90 L C -0.897 176.019 176.870 0.078 0.000 1.007 90 L CA -0.991 53.909 54.840 0.100 0.000 0.818 90 L CB 2.114 44.258 42.059 0.141 0.000 1.284 90 L HN 0.212 nan 8.230 nan 0.000 0.424 91 L N 3.761 125.029 121.223 0.076 0.000 2.381 91 L HA 0.559 4.899 4.340 0.000 0.000 0.268 91 L C -2.160 174.745 176.870 0.060 0.000 0.997 91 L CA -1.568 53.308 54.840 0.059 0.000 0.818 91 L CB 2.388 44.477 42.059 0.052 0.000 1.310 91 L HN 0.299 nan 8.230 nan 0.000 0.416 92 P HA 0.199 nan 4.420 nan 0.000 0.220 92 P C -0.599 176.725 177.300 0.040 0.000 1.778 92 P CA 0.164 63.290 63.100 0.044 0.000 0.912 92 P CB -0.022 31.697 31.700 0.032 0.000 1.861 93 L N -0.267 120.983 121.223 0.045 0.000 2.347 93 L HA 0.806 5.147 4.340 0.000 0.000 0.268 93 L C 0.825 177.722 176.870 0.044 0.000 1.019 93 L CA -0.462 54.401 54.840 0.039 0.000 0.806 93 L CB 0.947 43.028 42.059 0.037 0.000 1.339 93 L HN 0.244 nan 8.230 nan 0.000 0.463 94 G N -0.265 108.558 108.800 0.039 0.000 2.705 94 G HA2 -0.191 3.770 3.960 0.000 0.000 0.686 94 G HA3 -0.191 3.770 3.960 0.000 0.000 0.686 94 G C 0.204 175.130 174.900 0.043 0.000 1.285 94 G CA -0.198 44.927 45.100 0.041 0.000 0.800 94 G HN 0.628 nan 8.290 nan 0.000 0.611 95 T N 0.746 115.327 114.554 0.046 0.000 2.643 95 T HA 0.196 4.546 4.350 0.000 0.000 0.264 95 T C 1.781 176.528 174.700 0.077 0.000 1.045 95 T CA 2.561 64.694 62.100 0.055 0.000 1.155 95 T CB -0.311 68.599 68.868 0.070 0.000 0.863 95 T HN 1.841 nan 8.240 nan 0.000 0.420 96 A N 2.726 125.598 122.820 0.087 0.000 2.294 96 A HA 0.522 4.842 4.320 0.000 0.000 0.316 96 A C -0.128 177.506 177.584 0.083 0.000 1.359 96 A CA -0.845 51.251 52.037 0.098 0.000 0.956 96 A CB -0.085 18.966 19.000 0.086 0.000 1.155 96 A HN 0.566 nan 8.150 nan 0.000 0.544 97 N N 1.638 120.388 118.700 0.084 0.000 2.642 97 N HA 0.115 4.855 4.740 0.000 0.000 0.308 97 N C -0.276 175.292 175.510 0.097 0.000 1.914 97 N CA -0.523 52.583 53.050 0.093 0.000 0.893 97 N CB 0.673 39.206 38.487 0.076 0.000 1.322 97 N HN 0.481 nan 8.380 nan 0.000 0.490 98 D N 0.135 120.598 120.400 0.106 0.000 2.117 98 D HA -0.145 4.495 4.640 0.000 0.000 0.197 98 D C 0.965 177.334 176.300 0.115 0.000 0.987 98 D CA 1.018 55.073 54.000 0.093 0.000 0.829 98 D CB 0.058 40.909 40.800 0.085 0.000 0.961 98 D HN 0.304 nan 8.370 nan 0.000 0.460 99 F N 2.027 121.996 119.950 0.031 0.000 2.046 99 F HA -0.198 4.329 4.527 0.000 0.000 0.297 99 F C 2.387 178.206 175.800 0.031 0.000 1.123 99 F CA 1.777 59.799 58.000 0.036 0.000 1.199 99 F CB -0.447 38.581 39.000 0.047 0.000 0.972 99 F HN -0.095 nan 8.300 nan 0.000 0.474 100 A N -0.607 122.303 122.820 0.150 0.000 1.908 100 A HA -0.220 4.100 4.320 0.000 0.000 0.218 100 A C 2.183 179.736 177.584 -0.051 0.000 1.181 100 A CA 2.459 54.519 52.037 0.038 0.000 0.627 100 A CB -1.489 17.573 19.000 0.104 0.000 0.818 100 A HN 0.486 nan 8.150 nan 0.000 0.445 101 T N 0.667 115.209 114.554 -0.019 0.000 2.622 101 T HA -0.179 4.171 4.350 0.000 0.000 0.266 101 T C 2.361 177.016 174.700 -0.077 0.000 1.047 101 T CA 2.345 64.426 62.100 -0.031 0.000 1.159 101 T CB -0.574 68.292 68.868 -0.004 0.000 0.863 101 T HN 0.823 nan 8.240 nan 0.000 0.422 102 S N 2.043 117.677 115.700 -0.110 0.000 2.399 102 S HA 0.011 4.481 4.470 0.000 0.000 0.231 102 S C 2.325 176.801 174.600 -0.207 0.000 1.022 102 S CA 0.924 59.039 58.200 -0.140 0.000 0.983 102 S CB -0.578 62.540 63.200 -0.136 0.000 0.803 102 S HN 0.512 nan 8.310 nan 0.000 0.480 103 A N 1.289 123.917 122.820 -0.319 0.000 2.119 103 A HA 0.450 4.770 4.320 0.000 0.000 0.217 103 A C 1.877 179.369 177.584 -0.154 0.000 1.153 103 A CA 0.836 52.686 52.037 -0.312 0.000 0.692 103 A CB -1.359 17.387 19.000 -0.424 0.000 0.799 103 A HN 1.622 nan 8.150 nan 0.000 0.458 104 G N -0.155 108.578 108.800 -0.112 0.000 2.182 104 G HA2 -0.236 3.724 3.960 0.000 0.000 0.248 104 G HA3 -0.236 3.724 3.960 0.000 0.000 0.248 104 G C 0.201 175.076 174.900 -0.041 0.000 1.042 104 G CA 0.207 45.270 45.100 -0.063 0.000 0.775 104 G HN 1.411 nan 8.290 nan 0.000 0.501 105 I N -1.828 118.720 120.570 -0.037 0.000 2.720 105 I HA 0.629 4.799 4.170 0.000 0.000 0.287 105 I C -1.597 174.520 176.117 -0.001 0.000 1.090 105 I CA -2.373 58.921 61.300 -0.010 0.000 1.384 105 I CB 0.390 38.395 38.000 0.009 0.000 1.420 105 I HN -0.094 nan 8.210 nan 0.000 0.575 106 P HA 0.008 nan 4.420 nan 0.000 0.263 106 P C -0.147 177.160 177.300 0.012 0.000 1.175 106 P CA 0.221 63.327 63.100 0.010 0.000 0.761 106 P CB 0.485 32.195 31.700 0.016 0.000 0.794 107 E N 1.654 121.859 120.200 0.009 0.000 2.216 107 E HA -0.007 4.343 4.350 0.000 0.000 0.192 107 E C 0.570 177.178 176.600 0.012 0.000 0.988 107 E CA 0.293 56.698 56.400 0.010 0.000 0.834 107 E CB 0.057 29.760 29.700 0.006 0.000 0.772 107 E HN 0.512 nan 8.360 nan 0.000 0.479 108 A N 1.095 123.922 122.820 0.012 0.000 2.409 108 A HA 0.129 4.449 4.320 0.000 0.000 0.267 108 A C 0.826 178.419 177.584 0.016 0.000 1.127 108 A CA -0.319 51.725 52.037 0.012 0.000 0.795 108 A CB 0.389 19.396 19.000 0.011 0.000 1.061 108 A HN 0.046 nan 8.150 nan 0.000 0.502 109 L N 2.215 123.447 121.223 0.015 0.000 1.989 109 L HA -0.194 4.146 4.340 0.000 0.000 0.211 109 L C 2.532 179.413 176.870 0.019 0.000 1.071 109 L CA 2.586 57.437 54.840 0.018 0.000 0.749 109 L CB -0.811 41.257 42.059 0.015 0.000 0.890 109 L HN 0.913 nan 8.230 nan 0.000 0.431 110 D N -0.639 119.769 120.400 0.014 0.000 2.123 110 D HA -0.297 4.343 4.640 0.000 0.000 0.196 110 D C 2.028 178.343 176.300 0.025 0.000 0.992 110 D CA 1.518 55.526 54.000 0.014 0.000 0.833 110 D CB -0.254 40.551 40.800 0.007 0.000 0.954 110 D HN 0.360 nan 8.370 nan 0.000 0.455 111 K N 0.725 121.140 120.400 0.025 0.000 2.062 111 K HA 0.041 4.361 4.320 0.000 0.000 0.205 111 K C 2.297 178.919 176.600 0.037 0.000 1.051 111 K CA 0.983 57.289 56.287 0.031 0.000 0.941 111 K CB -0.059 32.456 32.500 0.024 0.000 0.719 111 K HN 0.133 nan 8.250 nan 0.000 0.440 112 A N 0.976 123.816 122.820 0.032 0.000 2.014 112 A HA -0.062 4.258 4.320 0.000 0.000 0.218 112 A C 1.983 179.594 177.584 0.045 0.000 1.163 112 A CA 0.782 52.841 52.037 0.036 0.000 0.652 112 A CB -0.377 18.642 19.000 0.032 0.000 0.808 112 A HN 0.330 nan 8.150 nan 0.000 0.449 113 L N -0.989 120.261 121.223 0.044 0.000 2.109 113 L HA -0.104 4.236 4.340 0.000 0.000 0.207 113 L C 2.553 179.467 176.870 0.074 0.000 1.086 113 L CA 1.585 56.455 54.840 0.050 0.000 0.760 113 L CB -0.222 41.858 42.059 0.035 0.000 0.910 113 L HN 0.439 nan 8.230 nan 0.000 0.437 114 K N -0.247 120.203 120.400 0.084 0.000 2.155 114 K HA -0.198 4.122 4.320 0.000 0.000 0.203 114 K C 2.043 178.715 176.600 0.120 0.000 1.052 114 K CA 0.855 57.226 56.287 0.141 0.000 0.948 114 K CB 0.105 32.695 32.500 0.151 0.000 0.728 114 K HN 0.128 nan 8.250 nan 0.000 0.448 115 L N 0.720 121.988 121.223 0.075 0.000 2.109 115 L HA -0.003 4.337 4.340 0.000 0.000 0.207 115 L C 2.053 178.953 176.870 0.051 0.000 1.086 115 L CA 1.759 56.629 54.840 0.050 0.000 0.760 115 L CB -0.479 41.601 42.059 0.036 0.000 0.910 115 L HN 0.124 nan 8.230 nan 0.000 0.437 116 A N -0.788 122.069 122.820 0.061 0.000 2.070 116 A HA -0.100 4.220 4.320 0.000 0.000 0.220 116 A C 2.170 179.796 177.584 0.070 0.000 1.159 116 A CA 2.005 54.079 52.037 0.063 0.000 0.656 116 A CB -0.650 18.388 19.000 0.064 0.000 0.800 116 A HN 0.555 nan 8.150 nan 0.000 0.453 117 I N -2.134 118.491 120.570 0.092 0.000 2.947 117 I HA 0.068 4.238 4.170 0.000 0.000 0.263 117 I C 2.518 178.679 176.117 0.074 0.000 1.130 117 I CA 0.876 62.247 61.300 0.118 0.000 1.448 117 I CB 0.045 38.167 38.000 0.203 0.000 1.222 117 I HN 0.241 nan 8.210 nan 0.000 0.453 118 A N 0.667 123.507 122.820 0.033 0.000 2.115 118 A HA 0.353 4.673 4.320 0.000 0.000 0.211 118 A C 1.480 179.001 177.584 -0.105 0.000 1.169 118 A CA 0.395 52.339 52.037 -0.156 0.000 0.787 118 A CB -0.750 18.005 19.000 -0.409 0.000 0.858 118 A HN 0.320 nan 8.150 nan 0.000 0.474 119 G N 0.435 109.215 108.800 -0.034 0.000 2.559 119 G HA2 0.213 4.173 3.960 0.000 0.000 0.235 119 G HA3 0.213 4.173 3.960 0.000 0.000 0.235 119 G C -0.055 174.831 174.900 -0.023 0.000 1.266 119 G CA -0.394 44.692 45.100 -0.023 0.000 0.847 119 G HN 0.336 nan 8.290 nan 0.000 0.583 120 N N -0.321 118.367 118.700 -0.021 0.000 2.415 120 N HA 0.373 5.113 4.740 0.000 0.000 0.248 120 N C 0.488 175.998 175.510 0.000 0.000 1.271 120 N CA 0.414 53.455 53.050 -0.015 0.000 0.913 120 N CB 1.372 39.850 38.487 -0.014 0.000 1.129 120 N HN 0.681 nan 8.380 nan 0.000 0.444 124 I N -1.747 118.844 120.570 0.036 0.000 3.067 124 I HA 0.655 4.825 4.170 0.000 0.000 0.312 124 I C -0.465 175.667 176.117 0.025 0.000 1.073 124 I CA -0.945 60.384 61.300 0.048 0.000 1.016 124 I CB 1.718 39.777 38.000 0.097 0.000 1.227 124 I HN 0.186 nan 8.210 nan 0.000 0.456 130 N N 3.515 122.257 118.700 0.071 0.000 2.714 130 N HA -0.180 4.560 4.740 0.000 0.000 0.250 130 N C 0.451 175.981 175.510 0.033 0.000 1.117 130 N CA 1.661 54.736 53.050 0.042 0.000 0.719 130 N CB -1.234 37.232 38.487 -0.035 0.000 1.081 130 N HN 1.176 nan 8.380 nan 0.000 0.557 131 D N -2.339 118.090 120.400 0.049 0.000 3.059 131 D HA -0.242 4.398 4.640 0.000 0.000 0.213 131 D C 1.067 177.375 176.300 0.014 0.000 1.144 131 D CA 2.056 56.072 54.000 0.027 0.000 0.975 131 D CB -0.745 40.065 40.800 0.017 0.000 1.125 131 D HN 0.894 nan 8.370 nan 0.000 0.412 132 K N -1.728 118.683 120.400 0.018 0.000 2.435 132 K HA 0.206 4.526 4.320 0.000 0.000 0.199 132 K C 0.526 177.141 176.600 0.026 0.000 1.153 132 K CA 0.532 56.829 56.287 0.016 0.000 0.974 132 K CB 0.882 33.389 32.500 0.012 0.000 0.997 132 K HN 0.227 nan 8.250 nan 0.000 0.547 133 T N -1.430 113.149 114.554 0.042 0.000 2.900 133 T HA 0.638 4.988 4.350 0.000 0.000 0.303 133 T C -0.469 174.271 174.700 0.066 0.000 1.142 133 T CA -0.885 61.250 62.100 0.058 0.000 1.007 133 T CB 1.513 70.432 68.868 0.085 0.000 1.156 133 T HN 0.181 nan 8.240 nan 0.000 0.490 134 C N 1.648 120.983 119.300 0.060 0.000 2.710 134 C HA 1.046 5.506 4.460 0.000 0.000 0.367 134 C C -1.064 174.011 174.990 0.141 0.000 1.315 134 C CA -0.794 58.234 59.018 0.018 0.000 1.764 134 C CB 0.812 28.522 27.740 -0.049 0.000 2.182 134 C HN 1.092 nan 8.230 nan 0.000 0.491 135 F N -0.917 119.011 119.950 -0.037 0.000 2.690 135 F HA 0.578 5.105 4.527 0.000 0.000 0.311 135 F C -0.510 175.239 175.800 -0.086 0.000 1.111 135 F CA -1.125 56.842 58.000 -0.055 0.000 1.003 135 F CB 0.120 39.106 39.000 -0.022 0.000 1.283 135 F HN 0.371 nan 8.300 nan 0.000 0.442 136 I N -0.499 120.092 120.570 0.035 0.000 4.070 136 I HA 0.402 4.572 4.170 0.000 0.000 0.328 136 I C 0.239 176.353 176.117 -0.005 0.000 1.298 136 I CA 0.010 61.214 61.300 -0.160 0.000 1.173 136 I CB -0.819 36.892 38.000 -0.481 0.000 1.051 136 I HN 0.588 nan 8.210 nan 0.000 0.409 140 T N -0.183 114.231 114.554 -0.234 0.000 2.886 140 T HA 0.863 5.214 4.350 0.000 0.000 0.292 140 T C -0.029 174.244 174.700 -0.712 0.000 1.012 140 T CA -0.060 61.819 62.100 -0.369 0.000 0.982 140 T CB 1.783 70.484 68.868 -0.278 0.000 1.018 140 T HN 2.031 nan 8.240 nan 0.000 0.451 141 G N 0.256 108.454 108.800 -1.003 0.000 2.591 141 G HA2 0.748 4.708 3.960 0.000 0.000 0.306 141 G HA3 0.748 4.708 3.960 0.000 0.000 0.306 141 G C -0.529 173.936 174.900 -0.725 0.000 1.334 141 G CA -0.786 43.571 45.100 -1.238 0.000 0.981 141 G HN 1.074 nan 8.290 nan 0.000 0.491 142 G N -0.330 108.112 108.800 -0.596 0.000 2.571 142 G HA2 0.644 4.605 3.960 0.000 0.000 0.304 142 G HA3 0.644 4.605 3.960 0.000 0.000 0.304 142 G C -1.298 173.363 174.900 -0.397 0.000 1.314 142 G CA -0.707 44.181 45.100 -0.353 0.000 0.975 142 G HN 0.397 nan 8.290 nan 0.000 0.485 143 F N 0.573 120.464 119.950 -0.098 0.000 2.399 143 F HA 0.796 5.323 4.527 0.000 0.000 0.334 143 F C 1.058 176.842 175.800 -0.027 0.000 1.097 143 F CA 0.734 58.708 58.000 -0.043 0.000 1.076 143 F CB 2.129 41.118 39.000 -0.019 0.000 1.162 143 F HN 0.966 nan 8.300 nan 0.000 0.495 144 G N 0.928 109.820 108.800 0.153 0.000 2.350 144 G HA2 0.302 4.262 3.960 0.000 0.000 0.085 144 G HA3 0.302 4.262 3.960 0.000 0.000 0.085 144 G C -1.080 173.860 174.900 0.066 0.000 1.159 144 G CA -0.284 44.876 45.100 0.099 0.000 1.146 144 G HN 0.850 nan 8.290 nan 0.000 0.449 145 T N -0.568 114.011 114.554 0.042 0.000 2.841 145 T HA 0.746 5.096 4.350 0.000 0.000 0.285 145 T C 0.013 174.723 174.700 0.017 0.000 0.991 145 T CA -0.557 61.562 62.100 0.032 0.000 0.966 145 T CB 2.171 71.059 68.868 0.033 0.000 0.962 145 T HN 0.721 nan 8.240 nan 0.000 0.438 146 R N 1.753 122.258 120.500 0.008 0.000 2.774 146 R HA 0.382 4.722 4.340 0.000 0.000 0.269 146 R C 0.338 176.641 176.300 0.004 0.000 1.068 146 R CA -0.704 55.396 56.100 -0.001 0.000 1.180 146 R CB 0.479 30.777 30.300 -0.004 0.000 1.077 146 R HN 0.625 nan 8.270 nan 0.000 0.513 147 I N 1.743 122.314 120.570 0.001 0.000 2.662 147 I HA -0.061 4.109 4.170 0.000 0.000 0.285 147 I C 0.217 176.330 176.117 -0.007 0.000 1.161 147 I CA 0.887 62.184 61.300 -0.003 0.000 1.415 147 I CB 0.351 38.346 38.000 -0.007 0.000 1.385 147 I HN 0.490 nan 8.210 nan 0.000 0.552 148 T N 4.971 119.520 114.554 -0.009 0.000 2.859 148 T HA 0.238 4.588 4.350 0.000 0.000 0.281 148 T C 0.473 175.166 174.700 -0.012 0.000 1.005 148 T CA -0.551 61.544 62.100 -0.007 0.000 1.025 148 T CB 1.394 70.260 68.868 -0.003 0.000 0.977 148 T HN 0.552 nan 8.240 nan 0.000 0.458 160 G N -0.515 108.237 108.800 -0.081 0.000 2.347 160 G HA2 0.481 4.441 3.960 0.000 0.000 0.303 160 G HA3 0.481 4.441 3.960 0.000 0.000 0.303 160 G C -0.020 174.915 174.900 0.058 0.000 1.481 160 G CA 0.130 45.172 45.100 -0.096 0.000 0.914 160 G HN 1.026 nan 8.290 nan 0.000 0.638 161 G N -1.309 107.529 108.800 0.063 0.000 2.740 161 G HA2 0.077 4.037 3.960 0.000 0.000 0.250 161 G HA3 0.077 4.037 3.960 0.000 0.000 0.250 161 G C 1.369 176.318 174.900 0.082 0.000 1.358 161 G CA 0.562 45.717 45.100 0.092 0.000 0.897 161 G HN 1.874 nan 8.290 nan 0.000 0.567 162 V N 0.141 120.068 119.914 0.022 0.000 2.277 162 V HA -0.298 3.822 4.120 0.000 0.000 0.255 162 V C 3.167 179.228 176.094 -0.055 0.000 1.074 162 V CA 3.613 65.874 62.300 -0.064 0.000 1.058 162 V CB -1.075 30.715 31.823 -0.055 0.000 0.656 162 V HN 1.330 nan 8.190 nan 0.000 0.449 163 S N -1.694 114.015 115.700 0.015 0.000 2.419 163 S HA -0.248 4.223 4.470 0.000 0.000 0.235 163 S C 1.860 176.506 174.600 0.076 0.000 1.019 163 S CA 1.849 60.060 58.200 0.018 0.000 0.982 163 S CB -0.391 62.886 63.200 0.130 0.000 0.789 163 S HN 0.718 nan 8.310 nan 0.000 0.490 164 Y N 1.494 121.774 120.300 -0.033 0.000 2.206 164 Y HA 0.085 4.635 4.550 0.000 0.000 0.292 164 Y C 1.967 177.829 175.900 -0.064 0.000 1.123 164 Y CA 1.385 59.471 58.100 -0.022 0.000 1.142 164 Y CB -0.887 37.562 38.460 -0.019 0.000 1.006 164 Y HN 0.326 nan 8.280 nan 0.000 0.518 165 L N 0.495 121.636 121.223 -0.137 0.000 1.990 165 L HA -0.221 4.120 4.340 0.000 0.000 0.213 165 L C 2.173 178.871 176.870 -0.286 0.000 1.072 165 L CA 1.997 56.681 54.840 -0.260 0.000 0.755 165 L CB -1.021 40.920 42.059 -0.197 0.000 0.889 165 L HN 0.346 nan 8.230 nan 0.000 0.432 166 I N -1.180 119.217 120.570 -0.288 0.000 2.133 166 I HA -0.271 3.899 4.170 0.000 0.000 0.238 166 I C 2.465 178.411 176.117 -0.284 0.000 1.074 166 I CA 1.251 62.344 61.300 -0.344 0.000 1.342 166 I CB -0.550 37.154 38.000 -0.492 0.000 1.053 166 I HN 0.371 nan 8.210 nan 0.000 0.404 167 H N 0.041 119.051 119.070 -0.101 0.000 2.436 167 H HA 0.062 4.618 4.556 0.000 0.000 0.294 167 H C 2.030 177.289 175.328 -0.115 0.000 1.048 167 H CA 1.220 57.220 56.048 -0.080 0.000 1.353 167 H CB -0.511 29.233 29.762 -0.030 0.000 1.414 167 H HN 0.348 nan 8.280 nan 0.000 0.536 168 G N 1.380 110.120 108.800 -0.100 0.000 2.670 168 G HA2 0.037 3.998 3.960 0.000 0.000 0.219 168 G HA3 0.037 3.998 3.960 0.000 0.000 0.219 168 G C 0.827 175.535 174.900 -0.321 0.000 1.342 168 G CA -0.005 44.938 45.100 -0.261 0.000 0.902 168 G HN 0.202 nan 8.290 nan 0.000 0.553 174 T N 0.603 115.213 114.554 0.092 0.000 2.886 174 T HA 0.695 5.046 4.350 0.000 0.000 0.292 174 T C -0.141 174.584 174.700 0.041 0.000 1.012 174 T CA -0.727 61.419 62.100 0.077 0.000 0.982 174 T CB 1.846 70.750 68.868 0.059 0.000 1.018 174 T HN 0.118 nan 8.240 nan 0.000 0.451 175 L N 3.009 124.243 121.223 0.018 0.000 2.276 175 L HA 0.558 4.898 4.340 0.000 0.000 0.286 175 L C -0.102 176.789 176.870 0.035 0.000 1.061 175 L CA -0.428 54.420 54.840 0.013 0.000 0.807 175 L CB 1.216 43.257 42.059 -0.031 0.000 1.177 175 L HN 0.880 nan 8.230 nan 0.000 0.429 176 T N 3.628 118.222 114.554 0.066 0.000 3.050 176 T HA 0.293 4.643 4.350 0.000 0.000 0.310 176 T C -2.573 172.168 174.700 0.068 0.000 0.978 176 T CA -1.195 60.941 62.100 0.060 0.000 1.013 176 T CB 1.610 70.515 68.868 0.062 0.000 1.000 176 T HN 0.341 nan 8.240 nan 0.000 0.447 177 P HA 0.129 nan 4.420 nan 0.000 0.264 177 P C -0.735 176.484 177.300 -0.135 0.000 1.173 177 P CA 0.411 63.469 63.100 -0.071 0.000 0.761 177 P CB 0.753 32.419 31.700 -0.057 0.000 0.794 178 D N 0.710 120.871 120.400 -0.399 0.000 2.609 178 D HA 0.218 4.858 4.640 0.000 0.000 0.239 178 D C -0.739 175.213 176.300 -0.581 0.000 1.229 178 D CA -0.840 52.936 54.000 -0.373 0.000 0.808 178 D CB 2.169 42.930 40.800 -0.065 0.000 1.448 178 D HN 0.194 nan 8.370 nan 0.000 0.433 179 R N 0.603 120.887 120.500 -0.361 0.000 2.491 179 R HA 0.480 4.821 4.340 0.000 0.000 0.283 179 R C -0.514 175.684 176.300 -0.170 0.000 1.072 179 R CA -0.041 55.892 56.100 -0.278 0.000 1.048 179 R CB -0.016 30.147 30.300 -0.229 0.000 0.983 179 R HN 0.576 nan 8.270 nan 0.000 0.450 180 C N 1.520 120.783 119.300 -0.063 0.000 3.239 180 C HA 0.549 5.010 4.460 0.000 0.000 0.329 180 C C -1.011 174.095 174.990 0.193 0.000 1.252 180 C CA -0.988 58.121 59.018 0.151 0.000 1.323 180 C CB 1.629 29.623 27.740 0.424 0.000 1.663 180 C HN 0.996 nan 8.230 nan 0.000 0.487 181 E N 1.557 121.923 120.200 0.276 0.000 2.210 181 E HA 0.792 5.142 4.350 0.000 0.000 0.266 181 E C -1.413 175.467 176.600 0.467 0.000 0.883 181 E CA -0.625 55.977 56.400 0.337 0.000 0.761 181 E CB 1.464 31.373 29.700 0.349 0.000 1.156 181 E HN 0.743 nan 8.360 nan 0.000 0.412 182 I N 3.922 124.827 120.570 0.559 0.000 2.498 182 I HA 0.467 4.637 4.170 0.000 0.000 0.290 182 I C -0.173 176.340 176.117 0.660 0.000 1.032 182 I CA -0.794 60.862 61.300 0.593 0.000 1.073 182 I CB 1.860 40.224 38.000 0.606 0.000 1.251 182 I HN 0.384 nan 8.210 nan 0.000 0.426 183 R N 3.300 124.140 120.500 0.565 0.000 2.740 183 R HA 0.833 5.173 4.340 0.000 0.000 0.282 183 R C -0.440 175.957 176.300 0.162 0.000 0.969 183 R CA -0.830 55.536 56.100 0.443 0.000 0.918 183 R CB 2.631 33.145 30.300 0.357 0.000 1.175 183 R HN 0.849 nan 8.270 nan 0.000 0.464 184 G N -0.049 108.634 108.800 -0.194 0.000 2.687 184 G HA2 0.162 4.122 3.960 0.000 0.000 0.291 184 G HA3 0.162 4.122 3.960 0.000 0.000 0.291 184 G C 0.027 174.391 174.900 -0.894 0.000 1.420 184 G CA -0.515 43.902 45.100 -1.139 0.000 0.796 184 G HN 0.573 nan 8.290 nan 0.000 0.485 185 E N -0.280 119.356 120.200 -0.940 0.000 2.086 185 E HA -0.169 4.181 4.350 0.000 0.000 0.205 185 E C 0.248 176.862 176.600 0.024 0.000 1.027 185 E CA 1.423 57.722 56.400 -0.169 0.000 0.830 185 E CB 0.054 29.676 29.700 -0.130 0.000 0.751 185 E HN 0.332 nan 8.360 nan 0.000 0.456 186 N N -0.860 117.848 118.700 0.014 0.000 2.646 186 N HA 0.164 4.904 4.740 0.000 0.000 0.303 186 N C -1.543 174.079 175.510 0.186 0.000 1.921 186 N CA -0.077 53.032 53.050 0.098 0.000 0.872 186 N CB 0.777 39.310 38.487 0.077 0.000 1.327 186 N HN -0.031 nan 8.380 nan 0.000 0.492 187 F N 0.913 120.872 119.950 0.014 0.000 2.588 187 F HA 0.321 4.848 4.527 0.000 0.000 0.318 187 F C -1.294 174.637 175.800 0.218 0.000 1.155 187 F CA -0.511 57.550 58.000 0.103 0.000 0.967 187 F CB 1.412 40.468 39.000 0.093 0.000 1.236 187 F HN 0.102 nan 8.300 nan 0.000 0.455 188 H N 5.646 124.572 119.070 -0.241 0.000 3.275 188 H HA 0.224 4.780 4.556 0.000 0.000 0.326 188 H C -2.149 173.111 175.328 -0.113 0.000 1.096 188 H CA -0.613 55.418 56.048 -0.029 0.000 1.579 188 H CB 0.887 30.672 29.762 0.039 0.000 1.834 188 H HN 0.808 nan 8.280 nan 0.000 0.510 189 W N 5.447 126.675 121.300 -0.120 0.000 2.761 189 W HA 0.432 5.092 4.660 0.000 0.000 0.340 189 W C -1.751 174.753 176.519 -0.025 0.000 1.072 189 W CA -0.541 56.694 57.345 -0.184 0.000 1.215 189 W CB 1.896 31.248 29.460 -0.180 0.000 1.420 189 W HN 0.577 nan 8.180 nan 0.000 0.519 190 Q N 3.818 122.959 119.800 -1.099 0.000 2.309 190 Q HA 0.623 4.963 4.340 0.000 0.000 0.273 190 Q C -0.571 174.423 176.000 -1.677 0.000 1.040 190 Q CA -0.290 54.902 55.803 -1.019 0.000 0.834 190 Q CB 2.132 30.577 28.738 -0.488 0.000 1.345 190 Q HN 0.923 nan 8.270 nan 0.000 0.414 191 G N 2.019 110.052 108.800 -1.279 0.000 2.345 191 G HA2 0.076 4.036 3.960 0.000 0.000 0.285 191 G HA3 0.076 4.036 3.960 0.000 0.000 0.285 191 G C -1.806 172.930 174.900 -0.273 0.000 1.297 191 G CA -0.834 43.790 45.100 -0.794 0.000 0.875 191 G HN 0.537 nan 8.290 nan 0.000 0.506 192 D N 1.140 121.497 120.400 -0.072 0.000 2.312 192 D HA 0.597 5.237 4.640 0.000 0.000 0.252 192 D C 0.409 176.734 176.300 0.042 0.000 1.150 192 D CA 0.884 54.837 54.000 -0.079 0.000 0.870 192 D CB 1.579 42.328 40.800 -0.084 0.000 1.153 192 D HN 0.785 nan 8.370 nan 0.000 0.457 193 A N 2.156 124.820 122.820 -0.261 0.000 2.413 193 A HA 0.471 4.791 4.320 0.000 0.000 0.307 193 A C 0.111 177.504 177.584 -0.318 0.000 1.087 193 A CA -0.572 51.318 52.037 -0.245 0.000 0.750 193 A CB 1.509 20.390 19.000 -0.197 0.000 1.296 193 A HN 0.477 nan 8.150 nan 0.000 0.423 194 L N 1.575 122.800 121.223 0.004 0.000 2.433 194 L HA 0.492 4.832 4.340 0.000 0.000 0.200 194 L C -0.290 176.735 176.870 0.258 0.000 1.059 194 L CA 1.151 56.066 54.840 0.124 0.000 0.835 194 L CB 0.626 42.726 42.059 0.068 0.000 1.076 194 L HN 0.488 nan 8.230 nan 0.000 0.481 195 V N 0.729 120.775 119.914 0.221 0.000 2.851 195 V HA 0.394 4.515 4.120 0.000 0.000 0.307 195 V C -0.861 175.357 176.094 0.207 0.000 1.129 195 V CA -0.624 61.759 62.300 0.138 0.000 0.932 195 V CB 2.267 34.062 31.823 -0.047 0.000 1.024 195 V HN -0.018 nan 8.190 nan 0.000 0.426 196 I N 3.171 123.743 120.570 0.003 0.000 2.406 196 I HA 0.703 4.873 4.170 0.000 0.000 0.290 196 I C 0.532 176.579 176.117 -0.116 0.000 0.999 196 I CA -0.385 60.881 61.300 -0.057 0.000 1.124 196 I CB 2.058 40.000 38.000 -0.096 0.000 1.289 196 I HN 0.740 nan 8.210 nan 0.000 0.441 197 G N 7.323 116.086 108.800 -0.060 0.000 2.502 197 G HA2 0.724 4.684 3.960 0.000 0.000 0.311 197 G HA3 0.724 4.684 3.960 0.000 0.000 0.311 197 G C -0.821 174.018 174.900 -0.101 0.000 1.270 197 G CA -0.316 44.753 45.100 -0.053 0.000 0.948 197 G HN 0.490 nan 8.290 nan 0.000 0.487 198 I N 2.711 123.253 120.570 -0.047 0.000 2.420 198 I HA 0.507 4.677 4.170 0.000 0.000 0.282 198 I C 0.452 176.633 176.117 0.106 0.000 1.019 198 I CA -0.598 60.700 61.300 -0.003 0.000 1.130 198 I CB 2.048 40.100 38.000 0.086 0.000 1.262 198 I HN 0.532 nan 8.210 nan 0.000 0.454 199 G N 2.945 111.820 108.800 0.125 0.000 2.571 199 G HA2 0.212 4.172 3.960 0.000 0.000 0.304 199 G HA3 0.212 4.172 3.960 0.000 0.000 0.304 199 G C -0.084 174.962 174.900 0.243 0.000 1.314 199 G CA -0.400 44.828 45.100 0.214 0.000 0.975 199 G HN 0.520 nan 8.290 nan 0.000 0.485 200 N N 0.721 119.619 118.700 0.330 0.000 2.387 200 N HA 0.132 4.872 4.740 0.000 0.000 0.176 200 N C 1.311 176.958 175.510 0.229 0.000 1.022 200 N CA 1.060 54.239 53.050 0.215 0.000 0.883 200 N CB 0.172 38.747 38.487 0.147 0.000 1.019 200 N HN 0.654 nan 8.380 nan 0.000 0.435 201 G N -0.634 108.340 108.800 0.290 0.000 2.537 201 G HA2 0.319 4.280 3.960 0.000 0.000 0.297 201 G HA3 0.319 4.280 3.960 0.000 0.000 0.297 201 G C 0.447 175.435 174.900 0.145 0.000 1.310 201 G CA -0.412 44.852 45.100 0.274 0.000 1.027 201 G HN 0.215 nan 8.290 nan 0.000 0.505 202 R N -1.148 119.403 120.500 0.085 0.000 2.250 202 R HA 0.133 4.473 4.340 0.000 0.000 0.194 202 R C 0.722 177.039 176.300 0.029 0.000 0.927 202 R CA 0.321 56.447 56.100 0.042 0.000 1.052 202 R CB 0.280 30.586 30.300 0.011 0.000 1.055 202 R HN 0.746 nan 8.270 nan 0.000 0.537 203 Q N 0.087 119.907 119.800 0.034 0.000 2.484 203 Q HA 0.811 5.151 4.340 0.000 0.000 0.285 203 Q C -1.433 174.579 176.000 0.021 0.000 1.097 203 Q CA -1.046 54.766 55.803 0.014 0.000 0.802 203 Q CB 2.563 31.301 28.738 0.001 0.000 1.444 203 Q HN -0.021 nan 8.270 nan 0.000 0.429 204 A N -0.478 122.337 122.820 -0.009 0.000 2.568 204 A HA 0.744 5.064 4.320 0.000 0.000 0.291 204 A C 0.267 177.833 177.584 -0.030 0.000 1.159 204 A CA -0.267 51.758 52.037 -0.020 0.000 0.679 204 A CB 0.786 19.750 19.000 -0.060 0.000 1.285 204 A HN 1.658 nan 8.150 nan 0.000 0.428 205 G N -0.803 107.973 108.800 -0.040 0.000 2.321 205 G HA2 0.280 4.240 3.960 0.000 0.000 0.287 205 G HA3 0.280 4.240 3.960 0.000 0.000 0.287 205 G C 1.702 176.676 174.900 0.124 0.000 1.018 205 G CA 1.414 46.504 45.100 -0.017 0.000 0.855 205 G HN 2.952 nan 8.290 nan 0.000 0.507 206 G N -1.841 107.026 108.800 0.113 0.000 2.502 206 G HA2 0.403 4.363 3.960 0.000 0.000 0.273 206 G HA3 0.403 4.363 3.960 0.000 0.000 0.273 206 G C 1.772 176.696 174.900 0.040 0.000 1.021 206 G CA 0.701 45.859 45.100 0.096 0.000 1.333 206 G HN 2.589 nan 8.290 nan 0.000 0.508 207 G N 0.094 108.903 108.800 0.015 0.000 2.336 207 G HA2 -0.205 3.755 3.960 0.000 0.000 0.233 207 G HA3 -0.205 3.755 3.960 0.000 0.000 0.233 207 G C 0.609 175.487 174.900 -0.038 0.000 1.053 207 G CA 0.977 46.072 45.100 -0.008 0.000 0.625 207 G HN 1.564 nan 8.290 nan 0.000 0.511 208 Q N 1.240 121.004 119.800 -0.060 0.000 2.242 208 Q HA 0.473 4.813 4.340 0.000 0.000 0.284 208 Q C 0.342 176.302 176.000 -0.068 0.000 1.130 208 Q CA 0.520 56.259 55.803 -0.106 0.000 0.940 208 Q CB 0.706 29.358 28.738 -0.144 0.000 1.146 208 Q HN 0.517 nan 8.270 nan 0.000 0.388 209 Q N 3.174 122.939 119.800 -0.058 0.000 2.369 209 Q HA 0.169 4.509 4.340 0.000 0.000 0.247 209 Q C 0.131 176.136 176.000 0.009 0.000 1.083 209 Q CA 0.218 56.008 55.803 -0.022 0.000 0.905 209 Q CB 0.337 29.065 28.738 -0.018 0.000 1.305 209 Q HN 0.755 nan 8.270 nan 0.000 0.465 210 L N 0.673 121.911 121.223 0.026 0.000 2.221 210 L HA 0.160 4.500 4.340 0.000 0.000 0.202 210 L C 0.314 177.207 176.870 0.039 0.000 1.074 210 L CA 0.154 55.050 54.840 0.093 0.000 0.795 210 L CB 0.428 42.538 42.059 0.084 0.000 0.960 210 L HN 0.500 nan 8.230 nan 0.000 0.458 211 C N 0.930 120.237 119.300 0.011 0.000 3.169 211 C HA 0.258 4.719 4.460 0.000 0.000 0.232 211 C C -0.832 174.156 174.990 -0.002 0.000 1.316 211 C CA -1.220 57.792 59.018 -0.011 0.000 1.545 211 C CB 0.072 27.811 27.740 -0.003 0.000 1.785 211 C HN 0.207 nan 8.230 nan 0.000 0.454 212 P HA -0.200 nan 4.420 nan 0.000 0.216 212 P C 1.442 178.739 177.300 -0.006 0.000 1.150 212 P CA 2.296 65.392 63.100 -0.007 0.000 0.843 212 P CB -0.066 31.629 31.700 -0.009 0.000 0.787 213 T N -3.145 111.404 114.554 -0.008 0.000 3.067 213 T HA 0.277 4.627 4.350 0.000 0.000 0.261 213 T C 1.158 175.861 174.700 0.004 0.000 1.110 213 T CA 0.256 62.354 62.100 -0.004 0.000 1.113 213 T CB -0.941 67.922 68.868 -0.007 0.000 0.917 213 T HN 0.189 nan 8.240 nan 0.000 0.499 214 A N 1.548 124.375 122.820 0.011 0.000 2.603 214 A HA 0.442 4.762 4.320 0.000 0.000 0.235 214 A C 0.087 177.688 177.584 0.028 0.000 1.035 214 A CA 0.210 52.264 52.037 0.029 0.000 0.755 214 A CB -0.340 18.690 19.000 0.051 0.000 0.954 214 A HN 0.650 nan 8.150 nan 0.000 0.511 215 L N 2.642 123.886 121.223 0.036 0.000 2.381 215 L HA 0.407 4.747 4.340 0.000 0.000 0.268 215 L C 0.936 177.839 176.870 0.055 0.000 0.997 215 L CA -0.635 54.224 54.840 0.032 0.000 0.818 215 L CB 2.009 44.081 42.059 0.021 0.000 1.310 215 L HN 0.859 nan 8.230 nan 0.000 0.416 216 I N -0.641 119.970 120.570 0.068 0.000 3.810 216 I HA 0.117 4.287 4.170 0.000 0.000 0.322 216 I C 0.432 176.592 176.117 0.071 0.000 1.288 216 I CA 0.257 61.620 61.300 0.104 0.000 1.143 216 I CB -0.283 37.828 38.000 0.185 0.000 1.012 216 I HN 0.685 nan 8.210 nan 0.000 0.423 217 N N 0.646 119.373 118.700 0.045 0.000 2.547 217 N HA 0.017 4.757 4.740 0.000 0.000 0.285 217 N C -0.166 175.357 175.510 0.021 0.000 1.600 217 N CA -0.177 52.892 53.050 0.031 0.000 0.872 217 N CB -0.351 38.153 38.487 0.029 0.000 1.412 217 N HN 0.438 nan 8.380 nan 0.000 0.489 218 D N -1.484 118.928 120.400 0.020 0.000 2.441 218 D HA 0.204 4.844 4.640 0.000 0.000 0.210 218 D C 1.215 177.520 176.300 0.009 0.000 1.102 218 D CA 0.434 54.441 54.000 0.013 0.000 0.840 218 D CB -0.257 40.551 40.800 0.013 0.000 0.990 218 D HN 0.249 nan 8.370 nan 0.000 0.505 219 G N 0.391 109.196 108.800 0.008 0.000 2.160 219 G HA2 -0.236 3.724 3.960 0.000 0.000 0.251 219 G HA3 -0.236 3.724 3.960 0.000 0.000 0.251 219 G C -0.181 174.717 174.900 -0.004 0.000 1.008 219 G CA 0.671 45.772 45.100 0.003 0.000 0.724 219 G HN 0.419 nan 8.290 nan 0.000 0.514 220 L N -1.208 120.014 121.223 -0.003 0.000 2.376 220 L HA 0.766 5.106 4.340 0.000 0.000 0.258 220 L C 0.330 177.210 176.870 0.016 0.000 1.013 220 L CA -1.277 53.554 54.840 -0.015 0.000 0.822 220 L CB 2.018 44.066 42.059 -0.019 0.000 1.388 220 L HN 0.009 nan 8.230 nan 0.000 0.413 221 L N 0.958 122.204 121.223 0.037 0.000 2.322 221 L HA 0.545 4.885 4.340 0.000 0.000 0.269 221 L C -0.671 176.311 176.870 0.187 0.000 1.012 221 L CA -0.881 54.042 54.840 0.138 0.000 0.815 221 L CB 1.831 44.030 42.059 0.233 0.000 1.295 221 L HN 0.471 nan 8.230 nan 0.000 0.438 222 Q N 2.088 121.970 119.800 0.136 0.000 2.309 222 Q HA 0.581 4.921 4.340 0.000 0.000 0.264 222 Q C -1.263 174.688 176.000 -0.083 0.000 1.008 222 Q CA -0.759 55.070 55.803 0.045 0.000 0.853 222 Q CB 3.039 31.784 28.738 0.012 0.000 1.314 222 Q HN 0.333 nan 8.270 nan 0.000 0.448 223 L N 1.924 122.994 121.223 -0.254 0.000 2.365 223 L HA 0.666 5.006 4.340 0.000 0.000 0.273 223 L C -1.288 175.349 176.870 -0.388 0.000 1.000 223 L CA -0.410 54.125 54.840 -0.508 0.000 0.819 223 L CB 1.863 43.249 42.059 -1.122 0.000 1.284 223 L HN 0.542 nan 8.230 nan 0.000 0.418 224 R N 4.555 124.830 120.500 -0.374 0.000 2.514 224 R HA 0.703 5.043 4.340 0.000 0.000 0.296 224 R C -1.870 174.103 176.300 -0.546 0.000 1.012 224 R CA -0.306 55.514 56.100 -0.466 0.000 0.897 224 R CB 1.062 31.095 30.300 -0.445 0.000 1.184 224 R HN 0.729 nan 8.270 nan 0.000 0.440 225 I N 5.258 125.461 120.570 -0.613 0.000 2.378 225 I HA 0.396 4.566 4.170 0.000 0.000 0.291 225 I C -0.817 174.927 176.117 -0.621 0.000 0.992 225 I CA -0.748 60.241 61.300 -0.518 0.000 1.154 225 I CB 1.366 39.019 38.000 -0.578 0.000 1.315 225 I HN 0.496 nan 8.210 nan 0.000 0.448 226 F N 3.932 123.774 119.950 -0.181 0.000 2.411 226 F HA 0.427 4.955 4.527 0.000 0.000 0.352 226 F C 0.829 176.556 175.800 -0.122 0.000 1.123 226 F CA -0.605 57.314 58.000 -0.136 0.000 1.044 226 F CB 1.633 40.570 39.000 -0.105 0.000 1.135 226 F HN 0.381 nan 8.300 nan 0.000 0.461 227 T N -0.068 114.495 114.554 0.016 0.000 2.948 227 T HA 0.936 5.286 4.350 0.000 0.000 0.285 227 T C 0.168 174.895 174.700 0.045 0.000 1.019 227 T CA -0.430 61.680 62.100 0.016 0.000 1.013 227 T CB 1.660 70.535 68.868 0.012 0.000 1.117 227 T HN 1.250 nan 8.240 nan 0.000 0.533 228 G N 0.316 109.137 108.800 0.035 0.000 2.592 228 G HA2 -0.054 3.907 3.960 0.000 0.000 0.684 228 G HA3 -0.054 3.907 3.960 0.000 0.000 0.684 228 G C 0.046 174.959 174.900 0.022 0.000 1.291 228 G CA -0.150 44.968 45.100 0.030 0.000 0.891 228 G HN 0.638 nan 8.290 nan 0.000 0.544 229 E N 0.308 120.519 120.200 0.018 0.000 2.318 229 E HA 0.074 4.424 4.350 0.000 0.000 0.193 229 E C 0.806 177.411 176.600 0.008 0.000 0.998 229 E CA 0.945 57.352 56.400 0.012 0.000 0.859 229 E CB 0.273 29.979 29.700 0.011 0.000 0.812 229 E HN 0.558 nan 8.360 nan 0.000 0.492 230 E N 0.250 120.455 120.200 0.009 0.000 2.244 230 E HA 0.200 4.550 4.350 0.000 0.000 0.266 230 E C 0.494 177.082 176.600 -0.020 0.000 0.914 230 E CA -0.445 55.953 56.400 -0.003 0.000 0.794 230 E CB 2.301 32.006 29.700 0.008 0.000 1.210 230 E HN -0.046 nan 8.360 nan 0.000 0.414 231 L N 2.059 123.244 121.223 -0.064 0.000 2.526 231 L HA 0.201 4.542 4.340 0.000 0.000 0.210 231 L C 1.917 178.705 176.870 -0.136 0.000 1.048 231 L CA 0.738 55.489 54.840 -0.148 0.000 0.852 231 L CB -0.303 41.608 42.059 -0.247 0.000 1.128 231 L HN 0.649 nan 8.230 nan 0.000 0.482 232 L N 1.261 122.444 121.223 -0.068 0.000 1.978 232 L HA -0.171 4.169 4.340 0.000 0.000 0.218 232 L C -0.427 176.518 176.870 0.125 0.000 1.075 232 L CA 2.295 57.148 54.840 0.021 0.000 0.767 232 L CB -1.379 40.736 42.059 0.094 0.000 0.890 232 L HN 0.241 nan 8.230 nan 0.000 0.434 233 P HA -0.229 nan 4.420 nan 0.000 0.215 233 P C 1.329 178.704 177.300 0.126 0.000 1.157 233 P CA 2.319 65.507 63.100 0.145 0.000 0.874 233 P CB -0.183 31.565 31.700 0.081 0.000 0.790 234 A N 0.049 122.912 122.820 0.072 0.000 1.972 234 A HA -0.128 4.192 4.320 0.000 0.000 0.219 234 A C 2.454 180.068 177.584 0.050 0.000 1.169 234 A CA 1.296 53.388 52.037 0.091 0.000 0.635 234 A CB -1.616 17.483 19.000 0.166 0.000 0.810 234 A HN 0.151 nan 8.150 nan 0.000 0.446 235 L N -2.235 118.938 121.223 -0.083 0.000 2.275 235 L HA -0.062 4.278 4.340 0.000 0.000 0.215 235 L C 1.242 177.914 176.870 -0.329 0.000 1.119 235 L CA 0.771 55.455 54.840 -0.261 0.000 0.790 235 L CB -0.258 41.518 42.059 -0.471 0.000 0.919 235 L HN 0.423 nan 8.230 nan 0.000 0.443 236 F N -1.068 118.876 119.950 -0.010 0.000 2.639 236 F HA 0.155 4.682 4.527 0.000 0.000 0.300 236 F C 1.154 176.957 175.800 0.004 0.000 1.109 236 F CA -0.380 57.617 58.000 -0.005 0.000 1.335 236 F CB 0.262 39.256 39.000 -0.011 0.000 1.014 236 F HN -0.149 nan 8.300 nan 0.000 0.537 237 S N -0.057 115.721 115.700 0.130 0.000 2.610 237 S HA 0.320 4.790 4.470 0.000 0.000 0.273 237 S C 0.609 175.249 174.600 0.065 0.000 1.274 237 S CA -0.711 57.545 58.200 0.093 0.000 1.023 237 S CB 1.074 64.318 63.200 0.073 0.000 0.962 237 S HN 0.341 nan 8.310 nan 0.000 0.523 238 T N -0.074 114.511 114.554 0.052 0.000 2.732 238 T HA 0.312 4.662 4.350 0.000 0.000 0.287 238 T C 1.373 176.088 174.700 0.024 0.000 0.993 238 T CA -0.647 61.475 62.100 0.037 0.000 0.966 238 T CB -0.004 68.882 68.868 0.030 0.000 1.047 238 T HN 0.418 nan 8.240 nan 0.000 0.527 239 L N 0.693 121.926 121.223 0.016 0.000 2.362 239 L HA -0.021 4.319 4.340 0.000 0.000 0.219 239 L C 2.955 179.827 176.870 0.004 0.000 1.134 239 L CA 1.457 56.301 54.840 0.007 0.000 0.807 239 L CB -0.938 41.123 42.059 0.004 0.000 0.927 239 L HN 1.015 nan 8.230 nan 0.000 0.447 240 T N -4.602 109.957 114.554 0.008 0.000 2.925 240 T HA -0.087 4.263 4.350 0.000 0.000 0.245 240 T C 1.724 176.428 174.700 0.007 0.000 1.025 240 T CA 0.058 62.161 62.100 0.006 0.000 1.149 240 T CB -0.234 68.638 68.868 0.007 0.000 0.866 240 T HN 0.229 nan 8.240 nan 0.000 0.437 241 Q N 1.757 121.565 119.800 0.014 0.000 2.248 241 Q HA -0.125 4.215 4.340 0.000 0.000 0.208 241 Q C 2.683 178.692 176.000 0.015 0.000 0.984 241 Q CA 1.798 57.612 55.803 0.018 0.000 0.875 241 Q CB -0.445 28.311 28.738 0.030 0.000 0.910 241 Q HN 0.822 nan 8.270 nan 0.000 0.433 242 S N 0.972 116.679 115.700 0.011 0.000 2.357 242 S HA -0.144 4.326 4.470 0.000 0.000 0.221 242 S C 1.458 176.045 174.600 -0.022 0.000 1.031 242 S CA 1.083 59.282 58.200 -0.002 0.000 0.982 242 S CB -0.208 62.989 63.200 -0.004 0.000 0.853 242 S HN 0.222 nan 8.310 nan 0.000 0.458 243 D N 2.040 122.429 120.400 -0.018 0.000 2.263 243 D HA -0.049 4.591 4.640 0.000 0.000 0.208 243 D C 0.916 177.206 176.300 -0.016 0.000 0.971 243 D CA 1.058 55.045 54.000 -0.021 0.000 0.867 243 D CB -0.298 40.494 40.800 -0.013 0.000 0.929 243 D HN 0.515 nan 8.370 nan 0.000 0.492 244 D N -0.114 120.280 120.400 -0.009 0.000 2.367 244 D HA -0.050 4.590 4.640 0.000 0.000 0.207 244 D C 0.628 176.926 176.300 -0.004 0.000 1.034 244 D CA -0.065 53.932 54.000 -0.004 0.000 0.861 244 D CB -0.041 40.760 40.800 0.002 0.000 0.943 244 D HN 0.025 nan 8.370 nan 0.000 0.515 245 N N 2.849 121.545 118.700 -0.007 0.000 2.416 245 N HA -0.000 4.740 4.740 0.000 0.000 0.265 245 N C -1.371 174.129 175.510 -0.016 0.000 1.195 245 N CA -1.227 51.821 53.050 -0.003 0.000 0.943 245 N CB 1.631 40.121 38.487 0.005 0.000 1.115 245 N HN -0.056 nan 8.380 nan 0.000 0.481 246 P HA -0.103 nan 4.420 nan 0.000 0.220 246 P C 0.198 177.488 177.300 -0.018 0.000 1.148 246 P CA 1.022 64.117 63.100 -0.008 0.000 0.803 246 P CB 0.471 32.174 31.700 0.006 0.000 0.782 247 N N -0.225 118.467 118.700 -0.014 0.000 2.370 247 N HA 0.143 4.883 4.740 0.000 0.000 0.198 247 N C 0.411 175.875 175.510 -0.078 0.000 1.156 247 N CA 0.268 53.305 53.050 -0.020 0.000 0.839 247 N CB 0.386 38.885 38.487 0.020 0.000 0.989 247 N HN 0.320 nan 8.380 nan 0.000 0.468 248 I N 1.499 121.994 120.570 -0.124 0.000 2.418 248 I HA 0.371 4.541 4.170 0.000 0.000 0.287 248 I C -0.559 175.404 176.117 -0.256 0.000 1.008 248 I CA -0.487 60.661 61.300 -0.253 0.000 1.104 248 I CB 1.734 39.615 38.000 -0.199 0.000 1.264 248 I HN -0.286 nan 8.210 nan 0.000 0.438 249 I N 5.352 125.711 120.570 -0.352 0.000 2.406 249 I HA 0.371 4.541 4.170 0.000 0.000 0.290 249 I C -0.946 175.021 176.117 -0.248 0.000 0.999 249 I CA -0.644 60.496 61.300 -0.268 0.000 1.124 249 I CB 1.781 39.568 38.000 -0.356 0.000 1.289 249 I HN 0.397 nan 8.210 nan 0.000 0.441 250 D N 4.111 124.433 120.400 -0.130 0.000 2.198 250 D HA 0.750 5.390 4.640 0.000 0.000 0.247 250 D C -0.146 176.143 176.300 -0.019 0.000 1.010 250 D CA -0.078 53.847 54.000 -0.124 0.000 0.880 250 D CB 2.399 43.139 40.800 -0.100 0.000 1.209 250 D HN 0.749 nan 8.370 nan 0.000 0.451 251 G N -0.781 107.931 108.800 -0.147 0.000 2.720 251 G HA2 0.667 4.627 3.960 0.000 0.000 0.295 251 G HA3 0.667 4.627 3.960 0.000 0.000 0.295 251 G C -1.752 173.106 174.900 -0.070 0.000 1.437 251 G CA -0.655 44.347 45.100 -0.162 0.000 0.886 251 G HN 0.512 nan 8.290 nan 0.000 0.509 252 A N -0.008 122.821 122.820 0.015 0.000 2.414 252 A HA 0.969 5.289 4.320 0.000 0.000 0.306 252 A C -0.281 177.227 177.584 -0.128 0.000 1.054 252 A CA -0.182 51.873 52.037 0.030 0.000 0.724 252 A CB 2.016 21.017 19.000 0.000 0.000 1.267 252 A HN 2.074 nan 8.150 nan 0.000 0.418 253 S N 0.053 115.579 115.700 -0.290 0.000 2.578 253 S HA 0.553 5.024 4.470 0.000 0.000 0.272 253 S C 0.431 174.736 174.600 -0.491 0.000 1.145 253 S CA 0.387 58.209 58.200 -0.630 0.000 0.835 253 S CB 0.945 63.273 63.200 -1.454 0.000 1.104 253 S HN 2.066 nan 8.310 nan 0.000 0.458 254 A N 1.833 124.437 122.820 -0.360 0.000 2.167 254 A HA 0.361 4.681 4.320 0.000 0.000 0.214 254 A C 0.613 178.172 177.584 -0.042 0.000 1.151 254 A CA 0.631 52.606 52.037 -0.103 0.000 0.735 254 A CB -0.330 18.713 19.000 0.072 0.000 0.802 254 A HN 1.066 nan 8.150 nan 0.000 0.467 255 W N -4.026 117.061 121.300 -0.354 0.000 3.074 255 W HA 0.680 5.340 4.660 0.000 0.000 0.332 255 W C -2.341 173.856 176.519 -0.538 0.000 1.253 255 W CA -1.891 55.271 57.345 -0.305 0.000 1.180 255 W CB 0.289 29.677 29.460 -0.119 0.000 1.445 255 W HN -0.104 nan 8.180 nan 0.000 0.573 256 F N 1.304 121.353 119.950 0.165 0.000 2.588 256 F HA 0.258 4.785 4.527 0.000 0.000 0.314 256 F C -0.472 175.537 175.800 0.348 0.000 1.134 256 F CA -0.628 57.426 58.000 0.091 0.000 0.961 256 F CB 2.159 41.142 39.000 -0.028 0.000 1.239 256 F HN 0.029 nan 8.300 nan 0.000 0.448 257 D N 4.590 125.381 120.400 0.651 0.000 2.344 257 D HA 0.450 5.090 4.640 0.000 0.000 0.239 257 D C -0.681 175.913 176.300 0.488 0.000 1.064 257 D CA -0.096 54.245 54.000 0.569 0.000 0.829 257 D CB 2.203 43.336 40.800 0.555 0.000 1.129 257 D HN 0.170 nan 8.370 nan 0.000 0.506 258 I N 2.442 123.287 120.570 0.458 0.000 2.406 258 I HA 0.198 4.368 4.170 0.000 0.000 0.290 258 I C -0.239 176.191 176.117 0.521 0.000 0.999 258 I CA -0.525 61.055 61.300 0.467 0.000 1.124 258 I CB 1.387 39.641 38.000 0.423 0.000 1.289 258 I HN 0.360 nan 8.210 nan 0.000 0.441 259 H N 5.450 124.745 119.070 0.375 0.000 2.658 259 H HA 0.748 5.305 4.556 0.000 0.000 0.337 259 H C -1.275 174.253 175.328 0.334 0.000 1.009 259 H CA -0.626 55.615 56.048 0.322 0.000 1.231 259 H CB 1.689 31.597 29.762 0.245 0.000 1.508 259 H HN 0.696 nan 8.280 nan 0.000 0.517 260 A N 6.777 129.546 122.820 -0.084 0.000 2.360 260 A HA 0.396 4.716 4.320 0.000 0.000 0.309 260 A C -2.119 175.394 177.584 -0.118 0.000 1.311 260 A CA -1.710 50.313 52.037 -0.022 0.000 0.805 260 A CB 0.839 19.999 19.000 0.267 0.000 1.144 260 A HN 0.697 nan 8.150 nan 0.000 0.486 261 P HA -0.182 nan 4.420 nan 0.000 0.218 261 P C 0.011 177.519 177.300 0.346 0.000 1.152 261 P CA 1.521 64.656 63.100 0.058 0.000 0.857 261 P CB -0.057 31.677 31.700 0.056 0.000 0.787 262 H N -0.739 118.380 119.070 0.082 0.000 2.691 262 H HA 0.186 4.742 4.556 0.000 0.000 0.281 262 H C -0.073 175.330 175.328 0.125 0.000 1.121 262 H CA -1.127 54.985 56.048 0.107 0.000 1.254 262 H CB 0.164 29.996 29.762 0.117 0.000 1.390 262 H HN 0.078 nan 8.280 nan 0.000 0.491 263 E N 3.407 123.738 120.200 0.217 0.000 3.556 263 E HA -0.207 4.144 4.350 0.000 0.000 0.291 263 E C -0.624 176.061 176.600 0.141 0.000 0.761 263 E CA 0.189 56.697 56.400 0.181 0.000 1.045 263 E CB 0.309 30.087 29.700 0.131 0.000 0.825 263 E HN 0.497 nan 8.360 nan 0.000 0.541 264 I N 4.144 124.794 120.570 0.133 0.000 2.498 264 I HA 0.246 4.416 4.170 0.000 0.000 0.301 264 I C -0.079 176.017 176.117 -0.036 0.000 0.984 264 I CA -0.484 60.749 61.300 -0.113 0.000 1.204 264 I CB 1.297 39.086 38.000 -0.352 0.000 1.362 264 I HN 0.512 nan 8.210 nan 0.000 0.471 265 T N 3.746 118.187 114.554 -0.189 0.000 2.743 265 T HA 0.452 4.803 4.350 0.000 0.000 0.292 265 T C -0.569 173.981 174.700 -0.249 0.000 0.972 265 T CA -0.425 61.612 62.100 -0.104 0.000 0.967 265 T CB 0.507 69.320 68.868 -0.092 0.000 0.926 265 T HN 0.304 nan 8.240 nan 0.000 0.459 266 F N 2.433 122.234 119.950 -0.249 0.000 2.408 266 F HA 0.542 5.069 4.527 0.000 0.000 0.325 266 F C 0.848 176.540 175.800 -0.181 0.000 1.082 266 F CA -0.843 56.973 58.000 -0.307 0.000 1.032 266 F CB 1.555 40.291 39.000 -0.441 0.000 1.259 266 F HN 0.608 nan 8.300 nan 0.000 0.503 267 N N 3.044 121.742 118.700 -0.003 0.000 2.577 267 N HA 0.181 4.921 4.740 0.000 0.000 0.275 267 N C -2.125 173.331 175.510 -0.091 0.000 1.091 267 N CA -0.397 52.618 53.050 -0.059 0.000 0.843 267 N CB 0.871 39.272 38.487 -0.145 0.000 1.295 267 N HN 0.329 nan 8.380 nan 0.000 0.530 268 L N 3.721 124.911 121.223 -0.055 0.000 2.315 268 L HA 0.308 4.648 4.340 0.000 0.000 0.278 268 L C 0.321 177.147 176.870 -0.074 0.000 1.088 268 L CA 0.089 54.849 54.840 -0.133 0.000 0.899 268 L CB -0.466 41.623 42.059 0.049 0.000 1.277 268 L HN 0.527 nan 8.230 nan 0.000 0.431 269 D N 3.549 123.869 120.400 -0.132 0.000 2.751 269 D HA -0.211 4.429 4.640 0.000 0.000 0.233 269 D C 1.307 177.587 176.300 -0.033 0.000 1.149 269 D CA 1.381 55.349 54.000 -0.054 0.000 0.682 269 D CB -0.627 40.181 40.800 0.013 0.000 1.068 269 D HN 1.006 nan 8.370 nan 0.000 0.429 270 G N -0.023 108.744 108.800 -0.055 0.000 2.659 270 G HA2 -0.260 3.700 3.960 0.000 0.000 0.202 270 G HA3 -0.260 3.700 3.960 0.000 0.000 0.202 270 G C 0.039 174.921 174.900 -0.030 0.000 1.186 270 G CA 0.187 45.261 45.100 -0.044 0.000 0.783 270 G HN 0.612 nan 8.290 nan 0.000 0.521 271 E N 3.337 123.532 120.200 -0.008 0.000 2.290 271 E HA 0.533 4.883 4.350 0.000 0.000 0.277 271 E C -2.372 174.239 176.600 0.019 0.000 1.035 271 E CA -1.585 54.819 56.400 0.007 0.000 0.873 271 E CB 1.596 31.309 29.700 0.023 0.000 1.029 271 E HN 0.371 nan 8.360 nan 0.000 0.419 272 P HA 0.164 nan 4.420 nan 0.000 0.276 272 P C -0.980 176.374 177.300 0.089 0.000 1.244 272 P CA -0.642 62.483 63.100 0.042 0.000 0.801 272 P CB 0.975 32.687 31.700 0.020 0.000 1.006 273 L N 0.887 122.201 121.223 0.153 0.000 2.620 273 L HA 0.341 4.681 4.340 0.000 0.000 0.261 273 L C -0.960 176.121 176.870 0.352 0.000 0.978 273 L CA -0.027 54.944 54.840 0.219 0.000 0.897 273 L CB 1.273 43.486 42.059 0.256 0.000 1.207 273 L HN 0.210 nan 8.230 nan 0.000 0.425 274 S N 2.093 117.946 115.700 0.255 0.000 2.617 274 S HA 1.023 5.493 4.470 0.000 0.000 0.283 274 S C 0.085 174.844 174.600 0.266 0.000 1.189 274 S CA 0.075 58.460 58.200 0.308 0.000 1.036 274 S CB 1.662 64.959 63.200 0.161 0.000 1.014 274 S HN 1.125 nan 8.310 nan 0.000 0.522 275 G N 0.486 109.492 108.800 0.343 0.000 2.324 275 G HA2 0.264 4.224 3.960 0.000 0.000 0.293 275 G HA3 0.264 4.224 3.960 0.000 0.000 0.293 275 G C -1.087 173.987 174.900 0.291 0.000 1.297 275 G CA -0.672 44.497 45.100 0.115 0.000 0.853 275 G HN 0.533 nan 8.290 nan 0.000 0.535 276 Q N -0.739 119.158 119.800 0.161 0.000 2.217 276 Q HA 0.264 4.604 4.340 0.000 0.000 0.217 276 Q C -0.347 175.844 176.000 0.318 0.000 0.844 276 Q CA 0.217 56.185 55.803 0.275 0.000 0.957 276 Q CB 1.339 30.213 28.738 0.228 0.000 1.127 276 Q HN 0.347 nan 8.270 nan 0.000 0.503 277 E N 0.445 120.675 120.200 0.050 0.000 2.246 277 E HA 0.423 4.773 4.350 0.000 0.000 0.266 277 E C -1.400 174.978 176.600 -0.370 0.000 0.880 277 E CA -0.455 55.969 56.400 0.040 0.000 0.762 277 E CB 1.586 31.291 29.700 0.008 0.000 1.180 277 E HN -0.030 nan 8.360 nan 0.000 0.416 278 F N 1.284 121.313 119.950 0.130 0.000 2.562 278 F HA 0.222 4.750 4.527 0.000 0.000 0.319 278 F C -0.103 175.777 175.800 0.134 0.000 1.154 278 F CA -0.803 57.222 58.000 0.041 0.000 0.931 278 F CB 1.470 40.370 39.000 -0.168 0.000 1.198 278 F HN 0.363 nan 8.300 nan 0.000 0.444 279 H N 4.104 123.262 119.070 0.145 0.000 2.481 279 H HA 0.751 5.307 4.556 0.000 0.000 0.333 279 H C -1.260 174.165 175.328 0.162 0.000 1.066 279 H CA -0.669 55.477 56.048 0.164 0.000 1.209 279 H CB 0.947 30.757 29.762 0.080 0.000 1.445 279 H HN 0.556 nan 8.280 nan 0.000 0.488 280 I N 4.428 124.829 120.570 -0.281 0.000 2.436 280 I HA 0.329 4.499 4.170 0.000 0.000 0.289 280 I C -0.459 175.494 176.117 -0.273 0.000 1.010 280 I CA -0.619 60.578 61.300 -0.173 0.000 1.098 280 I CB 1.986 40.035 38.000 0.082 0.000 1.266 280 I HN 0.583 nan 8.210 nan 0.000 0.434 281 E N 4.337 124.403 120.200 -0.225 0.000 2.314 281 E HA 0.446 4.797 4.350 0.000 0.000 0.272 281 E C -1.649 174.903 176.600 -0.081 0.000 0.884 281 E CA -0.695 55.644 56.400 -0.103 0.000 0.753 281 E CB 3.408 33.071 29.700 -0.062 0.000 1.213 281 E HN 0.352 nan 8.360 nan 0.000 0.432 282 V N 5.067 124.957 119.914 -0.041 0.000 2.732 282 V HA 0.292 4.412 4.120 0.000 0.000 0.297 282 V C -0.381 175.683 176.094 -0.050 0.000 1.060 282 V CA -0.079 62.181 62.300 -0.067 0.000 1.038 282 V CB 0.807 32.607 31.823 -0.038 0.000 1.003 282 V HN 0.602 nan 8.190 nan 0.000 0.481 283 L N 8.661 129.842 121.223 -0.069 0.000 2.426 283 L HA 0.393 4.733 4.340 0.000 0.000 0.255 283 L C -2.154 174.695 176.870 -0.036 0.000 1.080 283 L CA -1.731 53.080 54.840 -0.048 0.000 0.960 283 L CB 1.315 43.338 42.059 -0.060 0.000 1.326 283 L HN 0.531 nan 8.230 nan 0.000 0.441 284 P HA -0.088 nan 4.420 nan 0.000 0.258 284 P C 0.872 178.168 177.300 -0.008 0.000 1.172 284 P CA 0.777 63.871 63.100 -0.010 0.000 0.762 284 P CB 0.673 32.372 31.700 -0.002 0.000 0.764 285 G N 3.586 112.384 108.800 -0.004 0.000 2.390 285 G HA2 -0.237 3.723 3.960 0.000 0.000 0.299 285 G HA3 -0.237 3.723 3.960 0.000 0.000 0.299 285 G C 1.065 175.962 174.900 -0.005 0.000 1.002 285 G CA 0.244 45.344 45.100 0.001 0.000 0.979 285 G HN 0.767 nan 8.290 nan 0.000 0.513 286 A N -0.853 121.958 122.820 -0.014 0.000 2.119 286 A HA 0.522 4.842 4.320 0.000 0.000 0.217 286 A C 1.303 178.879 177.584 -0.013 0.000 1.153 286 A CA 1.579 53.606 52.037 -0.018 0.000 0.692 286 A CB -0.066 18.915 19.000 -0.032 0.000 0.799 286 A HN 1.806 nan 8.150 nan 0.000 0.458 287 L N -4.524 116.695 121.223 -0.007 0.000 2.479 287 L HA 0.746 5.086 4.340 0.000 0.000 0.255 287 L C -1.092 175.786 176.870 0.013 0.000 1.026 287 L CA -1.276 53.564 54.840 0.000 0.000 0.842 287 L CB 1.684 43.739 42.059 -0.007 0.000 1.444 287 L HN -0.065 nan 8.230 nan 0.000 0.409 288 R N 0.664 121.175 120.500 0.019 0.000 2.474 288 R HA 0.720 5.060 4.340 0.000 0.000 0.295 288 R C -1.282 175.042 176.300 0.039 0.000 0.980 288 R CA -0.485 55.632 56.100 0.027 0.000 0.934 288 R CB 1.818 32.131 30.300 0.021 0.000 1.101 288 R HN 0.760 nan 8.270 nan 0.000 0.469 289 C N 2.839 122.170 119.300 0.052 0.000 2.608 289 C HA 0.425 4.885 4.460 0.000 0.000 0.325 289 C C -0.496 174.531 174.990 0.063 0.000 1.147 289 C CA -0.867 58.195 59.018 0.072 0.000 1.359 289 C CB 1.124 28.934 27.740 0.118 0.000 1.912 289 C HN 0.859 nan 8.230 nan 0.000 0.466 290 R N 4.558 125.092 120.500 0.057 0.000 2.370 290 R HA 0.563 4.903 4.340 0.000 0.000 0.309 290 R C -0.759 175.569 176.300 0.046 0.000 1.059 290 R CA -0.168 55.958 56.100 0.042 0.000 0.981 290 R CB 0.444 30.767 30.300 0.037 0.000 0.972 290 R HN 0.476 nan 8.270 nan 0.000 0.437 291 L N 4.477 125.717 121.223 0.030 0.000 2.350 291 L HA 0.545 4.885 4.340 0.000 0.000 0.260 291 L C -2.213 174.660 176.870 0.005 0.000 1.015 291 L CA -2.785 52.066 54.840 0.018 0.000 0.821 291 L CB 1.673 43.740 42.059 0.013 0.000 1.370 291 L HN 0.467 nan 8.230 nan 0.000 0.416 292 P HA 0.191 nan 4.420 nan 0.000 0.275 292 P C -2.102 175.192 177.300 -0.009 0.000 1.227 292 P CA -1.067 62.029 63.100 -0.007 0.000 0.781 292 P CB 0.418 32.112 31.700 -0.011 0.000 0.906 293 P HA -0.204 nan 4.420 nan 0.000 0.217 293 P C 0.377 177.671 177.300 -0.010 0.000 1.151 293 P CA 1.747 64.842 63.100 -0.008 0.000 0.849 293 P CB -0.178 31.517 31.700 -0.008 0.000 0.787 294 D N -0.734 119.659 120.400 -0.012 0.000 3.168 294 D HA 0.064 4.704 4.640 0.000 0.000 0.255 294 D C -0.273 176.014 176.300 -0.021 0.000 1.314 294 D CA -0.968 53.024 54.000 -0.014 0.000 0.900 294 D CB -1.617 39.176 40.800 -0.012 0.000 1.072 294 D HN 0.002 nan 8.370 nan 0.000 0.487 295 C N 1.498 120.784 119.300 -0.025 0.000 2.576 295 C HA 0.230 4.690 4.460 0.000 0.000 0.401 295 C C -0.845 174.122 174.990 -0.039 0.000 1.314 295 C CA -1.277 57.718 59.018 -0.039 0.000 1.855 295 C CB 0.520 28.235 27.740 -0.042 0.000 2.537 295 C HN 0.311 nan 8.230 nan 0.000 0.578 296 P HA -0.065 nan 4.420 nan 0.000 0.218 296 P C 1.142 178.418 177.300 -0.041 0.000 1.149 296 P CA 1.342 64.417 63.100 -0.041 0.000 0.817 296 P CB 0.003 31.675 31.700 -0.047 0.000 0.785 297 L N -1.881 119.305 121.223 -0.061 0.000 2.622 297 L HA 0.019 4.359 4.340 0.000 0.000 0.233 297 L C 0.922 177.782 176.870 -0.015 0.000 1.156 297 L CA 0.171 54.983 54.840 -0.047 0.000 0.866 297 L CB -0.603 41.399 42.059 -0.095 0.000 0.980 297 L HN -0.001 nan 8.230 nan 0.000 0.448 298 L N 0.292 121.505 121.223 -0.016 0.000 2.307 298 L HA 0.328 4.669 4.340 0.000 0.000 0.282 298 L C 0.828 177.698 176.870 -0.000 0.000 1.051 298 L CA -0.511 54.328 54.840 -0.002 0.000 0.804 298 L CB 1.356 43.413 42.059 -0.003 0.000 1.197 298 L HN 0.124 nan 8.230 nan 0.000 0.431 299 R N 0.000 120.503 120.500 0.005 0.000 2.786 299 R HA 0.000 4.340 4.340 0.000 0.000 0.208 299 R CA 0.000 56.103 56.100 0.005 0.000 0.921 299 R CB 0.000 30.305 30.300 0.008 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535