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 3cz4_1_A DATA FIRST_RESID 4 DATA SEQUENCE SPLNPGTNVA RLAEQAPIHW VSVAQIENSL AGRPPMAVGF DIDDTVLFSS DATA SEQUENCE PGFWRGKKTF SPESEDYLKN PVFWEKMNNG WDEFSIPKEV ARQLIDMHVR DATA SEQUENCE RGDAIFFVTG RSPTKTETVS KTLADNFHIP ATNMNPVIFA GDKPGQNTKS DATA SEQUENCE QWLQDKNIRI FYGDSDNDIT AARDVGARGI RILRASNSTY KPLPQAGAFG DATA SEQUENCE EEVIVNSEY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.602 174.600 0.004 0.000 1.055 4 S CA 0.000 58.203 58.200 0.004 0.000 1.107 4 S CB 0.000 63.203 63.200 0.005 0.000 0.593 5 P HA 0.291 nan 4.420 nan 0.000 0.269 5 P C 0.592 177.894 177.300 0.002 0.000 1.209 5 P CA -0.329 62.773 63.100 0.003 0.000 0.776 5 P CB 0.462 32.163 31.700 0.003 0.000 0.876 6 L N 1.594 122.818 121.223 0.002 0.000 2.046 6 L HA -0.059 4.282 4.340 0.001 0.000 0.208 6 L C 0.289 177.160 176.870 0.001 0.000 1.077 6 L CA 1.785 56.626 54.840 0.001 0.000 0.747 6 L CB -0.348 41.712 42.059 0.001 0.000 0.896 6 L HN 0.369 nan 8.230 nan 0.000 0.432 7 N N 0.214 118.915 118.700 0.001 0.000 2.776 7 N HA 0.263 5.004 4.740 0.001 0.000 0.245 7 N C -1.747 173.764 175.510 0.001 0.000 1.121 7 N CA -0.664 52.387 53.050 0.001 0.000 0.852 7 N CB 1.039 39.526 38.487 0.001 0.000 1.142 7 N HN 0.260 nan 8.380 nan 0.000 0.514 8 P HA 0.058 nan 4.420 nan 0.000 0.222 8 P C 0.808 178.109 177.300 0.002 0.000 1.153 8 P CA 0.727 63.828 63.100 0.002 0.000 0.798 8 P CB 0.594 32.296 31.700 0.003 0.000 0.796 9 G N -0.908 107.893 108.800 0.002 0.000 2.750 9 G HA2 -0.050 3.911 3.960 0.001 0.000 0.228 9 G HA3 -0.050 3.911 3.960 0.001 0.000 0.228 9 G C -0.514 174.387 174.900 0.002 0.000 1.367 9 G CA -0.078 45.023 45.100 0.002 0.000 0.871 9 G HN 0.622 nan 8.290 nan 0.000 0.560 10 T N -1.038 113.518 114.554 0.002 0.000 2.665 10 T HA 0.670 5.021 4.350 0.001 0.000 0.303 10 T C -0.722 173.980 174.700 0.003 0.000 1.334 10 T CA 0.556 62.657 62.100 0.003 0.000 1.011 10 T CB 1.432 70.302 68.868 0.003 0.000 1.573 10 T HN 2.061 nan 8.240 nan 0.000 0.492 11 N N -0.771 117.931 118.700 0.004 0.000 2.732 11 N HA 0.469 5.209 4.740 0.001 0.000 0.259 11 N C 0.177 175.689 175.510 0.004 0.000 1.402 11 N CA -0.660 52.392 53.050 0.003 0.000 0.829 11 N CB 1.133 39.622 38.487 0.004 0.000 1.495 11 N HN 0.289 nan 8.380 nan 0.000 0.511 12 V N -0.163 119.753 119.914 0.004 0.000 2.871 12 V HA 0.045 4.166 4.120 0.001 0.000 0.256 12 V C 2.004 178.101 176.094 0.006 0.000 1.082 12 V CA 1.981 64.284 62.300 0.004 0.000 1.105 12 V CB -1.118 30.707 31.823 0.003 0.000 0.713 12 V HN 0.841 nan 8.190 nan 0.000 0.473 13 A N 0.463 123.287 122.820 0.006 0.000 1.877 13 A HA -0.236 4.085 4.320 0.001 0.000 0.216 13 A C 2.258 179.848 177.584 0.010 0.000 1.186 13 A CA 2.032 54.074 52.037 0.008 0.000 0.620 13 A CB -0.597 18.407 19.000 0.007 0.000 0.822 13 A HN 0.513 nan 8.150 nan 0.000 0.443 14 R N 0.123 120.629 120.500 0.009 0.000 2.075 14 R HA 0.024 4.365 4.340 0.001 0.000 0.232 14 R C 1.864 178.171 176.300 0.012 0.000 1.126 14 R CA 1.545 57.651 56.100 0.011 0.000 0.963 14 R CB -0.908 29.398 30.300 0.009 0.000 0.858 14 R HN 0.518 nan 8.270 nan 0.000 0.435 15 L N -0.474 120.754 121.223 0.009 0.000 2.083 15 L HA -0.055 4.286 4.340 0.001 0.000 0.209 15 L C 2.116 178.991 176.870 0.008 0.000 1.083 15 L CA 1.419 56.263 54.840 0.007 0.000 0.752 15 L CB -0.429 41.633 42.059 0.004 0.000 0.899 15 L HN 0.296 nan 8.230 nan 0.000 0.433 16 A N -1.222 121.604 122.820 0.010 0.000 2.238 16 A HA 0.001 4.321 4.320 0.001 0.000 0.210 16 A C 0.964 178.560 177.584 0.020 0.000 1.179 16 A CA -0.234 51.810 52.037 0.012 0.000 0.827 16 A CB -0.225 18.781 19.000 0.010 0.000 0.856 16 A HN 0.316 nan 8.150 nan 0.000 0.488 17 E N 1.220 121.434 120.200 0.022 0.000 2.415 17 E HA 0.095 4.445 4.350 0.001 0.000 0.263 17 E C -0.644 175.983 176.600 0.045 0.000 0.995 17 E CA 0.169 56.586 56.400 0.030 0.000 0.915 17 E CB 0.291 30.006 29.700 0.026 0.000 0.951 17 E HN 0.319 nan 8.360 nan 0.000 0.449 18 Q N 1.701 121.535 119.800 0.056 0.000 2.353 18 Q HA 0.430 4.771 4.340 0.001 0.000 0.268 18 Q C -0.825 175.228 176.000 0.088 0.000 1.045 18 Q CA -0.733 55.124 55.803 0.090 0.000 0.811 18 Q CB 2.055 30.854 28.738 0.103 0.000 1.305 18 Q HN 0.622 nan 8.270 nan 0.000 0.447 19 A N 3.803 126.691 122.820 0.113 0.000 2.425 19 A HA 0.421 4.742 4.320 0.001 0.000 0.249 19 A C -1.839 175.786 177.584 0.068 0.000 1.084 19 A CA -0.946 51.136 52.037 0.076 0.000 0.781 19 A CB -0.300 18.742 19.000 0.071 0.000 1.019 19 A HN 0.420 nan 8.150 nan 0.000 0.490 20 P HA 0.250 nan 4.420 nan 0.000 0.252 20 P C -0.936 176.332 177.300 -0.054 0.000 1.727 20 P CA 0.280 63.379 63.100 -0.001 0.000 1.134 20 P CB -0.261 31.432 31.700 -0.012 0.000 1.876 21 I N 1.722 122.239 120.570 -0.088 0.000 2.474 21 I HA 0.210 4.381 4.170 0.001 0.000 0.294 21 I C 0.561 176.541 176.117 -0.228 0.000 1.005 21 I CA -0.982 60.139 61.300 -0.299 0.000 1.113 21 I CB 1.545 39.096 38.000 -0.749 0.000 1.289 21 I HN 0.366 nan 8.210 nan 0.000 0.436 22 H N 5.553 124.446 119.070 -0.296 0.000 3.014 22 H HA 0.185 4.741 4.556 0.001 0.000 0.266 22 H C -1.049 174.181 175.328 -0.164 0.000 1.455 22 H CA -0.571 55.388 56.048 -0.148 0.000 1.402 22 H CB 0.250 29.960 29.762 -0.087 0.000 1.626 22 H HN 0.460 nan 8.280 nan 0.000 0.520 23 W N 5.141 126.572 121.300 0.218 0.000 2.218 23 W HA 0.295 4.956 4.660 0.001 0.000 0.326 23 W C -0.218 176.370 176.519 0.114 0.000 1.276 23 W CA -0.446 56.966 57.345 0.112 0.000 1.210 23 W CB 0.895 30.401 29.460 0.078 0.000 1.143 23 W HN 0.277 nan 8.180 nan 0.000 0.563 24 V N 0.189 120.283 119.914 0.299 0.000 3.102 24 V HA 0.810 4.931 4.120 0.001 0.000 0.312 24 V C -0.209 175.977 176.094 0.154 0.000 1.135 24 V CA -1.157 61.246 62.300 0.173 0.000 1.022 24 V CB 1.394 33.242 31.823 0.042 0.000 1.056 24 V HN 0.535 nan 8.190 nan 0.000 0.436 25 S N 0.912 116.674 115.700 0.105 0.000 2.681 25 S HA 0.603 5.074 4.470 0.001 0.000 0.299 25 S C 0.824 175.459 174.600 0.058 0.000 1.113 25 S CA -0.102 58.141 58.200 0.071 0.000 1.013 25 S CB 1.483 64.713 63.200 0.051 0.000 1.076 25 S HN 1.037 nan 8.310 nan 0.000 0.534 26 V N 1.513 121.450 119.914 0.039 0.000 2.332 26 V HA -0.203 3.917 4.120 0.001 0.000 0.248 26 V C 2.978 179.082 176.094 0.017 0.000 1.055 26 V CA 2.511 64.826 62.300 0.025 0.000 1.038 26 V CB -1.735 30.089 31.823 0.002 0.000 0.651 26 V HN 1.019 nan 8.190 nan 0.000 0.450 27 A N -0.940 121.891 122.820 0.018 0.000 1.940 27 A HA -0.303 4.018 4.320 0.001 0.000 0.219 27 A C 2.186 179.784 177.584 0.023 0.000 1.176 27 A CA 2.055 54.102 52.037 0.015 0.000 0.631 27 A CB -0.464 18.546 19.000 0.017 0.000 0.814 27 A HN 0.637 nan 8.150 nan 0.000 0.446 28 Q N -0.668 119.154 119.800 0.038 0.000 2.119 28 Q HA -0.046 4.294 4.340 0.001 0.000 0.201 28 Q C 2.002 178.028 176.000 0.043 0.000 0.972 28 Q CA 1.363 57.194 55.803 0.047 0.000 0.847 28 Q CB -0.274 28.505 28.738 0.067 0.000 0.903 28 Q HN 0.752 nan 8.270 nan 0.000 0.433 29 I N 0.657 121.255 120.570 0.046 0.000 2.179 29 I HA -0.289 3.881 4.170 0.001 0.000 0.242 29 I C 2.463 178.596 176.117 0.026 0.000 1.088 29 I CA 1.277 62.608 61.300 0.051 0.000 1.357 29 I CB -0.259 37.800 38.000 0.099 0.000 1.051 29 I HN 0.285 nan 8.210 nan 0.000 0.409 30 E N 1.215 121.415 120.200 -0.001 0.000 2.051 30 E HA -0.290 4.061 4.350 0.001 0.000 0.192 30 E C 2.089 178.687 176.600 -0.003 0.000 0.991 30 E CA 1.391 57.775 56.400 -0.027 0.000 0.799 30 E CB -0.166 29.510 29.700 -0.040 0.000 0.748 30 E HN 0.413 nan 8.360 nan 0.000 0.449 31 N N 0.275 118.981 118.700 0.010 0.000 2.104 31 N HA -0.188 4.553 4.740 0.001 0.000 0.190 31 N C 1.960 177.482 175.510 0.021 0.000 1.024 31 N CA 1.792 54.852 53.050 0.016 0.000 0.853 31 N CB -0.137 38.364 38.487 0.022 0.000 1.008 31 N HN 0.203 nan 8.380 nan 0.000 0.424 32 S N 0.188 115.904 115.700 0.026 0.000 2.447 32 S HA -0.028 4.443 4.470 0.001 0.000 0.233 32 S C 1.830 176.445 174.600 0.026 0.000 1.006 32 S CA 0.507 58.724 58.200 0.029 0.000 0.957 32 S CB -0.280 62.939 63.200 0.032 0.000 0.773 32 S HN 0.367 nan 8.310 nan 0.000 0.507 33 L N 1.187 122.425 121.223 0.025 0.000 2.667 33 L HA 0.442 4.782 4.340 0.001 0.000 0.232 33 L C 1.104 177.987 176.870 0.023 0.000 1.138 33 L CA -0.217 54.641 54.840 0.029 0.000 0.921 33 L CB -0.412 41.671 42.059 0.039 0.000 1.180 33 L HN 0.292 nan 8.230 nan 0.000 0.487 34 A N 0.461 123.291 122.820 0.018 0.000 2.548 34 A HA 0.373 4.694 4.320 0.001 0.000 0.247 34 A C 1.477 179.071 177.584 0.017 0.000 1.067 34 A CA 0.942 52.988 52.037 0.015 0.000 0.757 34 A CB -0.241 18.767 19.000 0.014 0.000 0.996 34 A HN 0.611 nan 8.150 nan 0.000 0.504 35 G N 2.264 111.075 108.800 0.018 0.000 2.299 35 G HA2 -0.236 3.724 3.960 0.001 0.000 0.237 35 G HA3 -0.236 3.724 3.960 0.001 0.000 0.237 35 G C 0.508 175.421 174.900 0.021 0.000 1.027 35 G CA 0.200 45.311 45.100 0.018 0.000 0.619 35 G HN 0.890 nan 8.290 nan 0.000 0.513 36 R N 1.757 122.272 120.500 0.025 0.000 2.449 36 R HA 0.347 4.688 4.340 0.001 0.000 0.296 36 R C -2.167 174.154 176.300 0.035 0.000 1.047 36 R CA -1.031 55.086 56.100 0.029 0.000 1.018 36 R CB -0.215 30.105 30.300 0.034 0.000 0.962 36 R HN 0.268 nan 8.270 nan 0.000 0.428 37 P HA 0.099 nan 4.420 nan 0.000 0.269 37 P C -2.289 175.040 177.300 0.048 0.000 1.217 37 P CA -1.032 62.090 63.100 0.036 0.000 0.783 37 P CB -0.309 31.409 31.700 0.030 0.000 0.898 38 P HA 0.020 nan 4.420 nan 0.000 0.264 38 P C -0.287 177.054 177.300 0.068 0.000 1.179 38 P CA 0.916 64.057 63.100 0.067 0.000 0.763 38 P CB 0.056 31.791 31.700 0.060 0.000 0.806 39 M N 0.270 119.920 119.600 0.083 0.000 2.755 39 M HA 0.789 5.270 4.480 0.001 0.000 0.273 39 M C -1.520 174.839 176.300 0.097 0.000 1.278 39 M CA -1.401 53.944 55.300 0.075 0.000 0.819 39 M CB 2.000 34.634 32.600 0.056 0.000 1.694 39 M HN 0.181 nan 8.290 nan 0.000 0.460 40 A N 1.702 124.583 122.820 0.102 0.000 2.328 40 A HA 0.682 5.002 4.320 0.001 0.000 0.284 40 A C -0.194 177.432 177.584 0.071 0.000 1.160 40 A CA -0.466 51.675 52.037 0.173 0.000 0.818 40 A CB 0.223 19.324 19.000 0.169 0.000 1.087 40 A HN 1.236 nan 8.150 nan 0.000 0.504 41 V N 0.144 120.099 119.914 0.069 0.000 3.001 41 V HA 1.019 5.139 4.120 0.001 0.000 0.314 41 V C 0.114 176.196 176.094 -0.020 0.000 1.099 41 V CA -0.094 62.140 62.300 -0.110 0.000 0.989 41 V CB 1.617 33.190 31.823 -0.416 0.000 1.040 41 V HN 1.423 nan 8.190 nan 0.000 0.434 42 G N 0.971 109.701 108.800 -0.118 0.000 2.563 42 G HA2 0.789 4.750 3.960 0.001 0.000 0.302 42 G HA3 0.789 4.750 3.960 0.001 0.000 0.302 42 G C -1.926 172.812 174.900 -0.271 0.000 1.301 42 G CA -0.685 44.467 45.100 0.087 0.000 0.965 42 G HN 0.650 nan 8.290 nan 0.000 0.480 43 F N 0.124 120.026 119.950 -0.080 0.000 2.561 43 F HA 0.327 4.855 4.527 0.001 0.000 0.313 43 F C 0.111 175.876 175.800 -0.059 0.000 1.126 43 F CA -0.748 57.118 58.000 -0.224 0.000 0.918 43 F CB 2.535 41.421 39.000 -0.190 0.000 1.199 43 F HN 0.543 nan 8.300 nan 0.000 0.444 44 D N 1.918 122.245 120.400 -0.122 0.000 2.378 44 D HA 0.171 4.811 4.640 0.001 0.000 0.238 44 D C 0.730 177.177 176.300 0.246 0.000 1.180 44 D CA 0.456 54.541 54.000 0.140 0.000 0.895 44 D CB 0.860 41.685 40.800 0.041 0.000 1.192 44 D HN 0.478 nan 8.370 nan 0.000 0.438 45 I N 0.044 120.746 120.570 0.219 0.000 2.726 45 I HA 0.027 4.198 4.170 0.001 0.000 0.243 45 I C 0.346 176.570 176.117 0.178 0.000 1.082 45 I CA 0.005 61.422 61.300 0.194 0.000 1.447 45 I CB -0.098 37.976 38.000 0.123 0.000 1.250 45 I HN 0.326 nan 8.210 nan 0.000 0.453 46 D N 2.508 123.011 120.400 0.172 0.000 2.371 46 D HA 0.011 4.651 4.640 0.001 0.000 0.256 46 D C -0.138 176.251 176.300 0.148 0.000 1.193 46 D CA 0.586 54.680 54.000 0.156 0.000 0.881 46 D CB 1.001 41.868 40.800 0.111 0.000 1.143 46 D HN 0.218 nan 8.370 nan 0.000 0.473 47 D N 1.150 121.646 120.400 0.161 0.000 3.046 47 D HA -0.159 4.482 4.640 0.001 0.000 0.210 47 D C 0.962 177.369 176.300 0.179 0.000 1.124 47 D CA 1.370 55.485 54.000 0.191 0.000 0.986 47 D CB -0.805 40.103 40.800 0.179 0.000 1.118 47 D HN 0.406 nan 8.370 nan 0.000 0.416 48 T N -1.384 113.271 114.554 0.168 0.000 3.111 48 T HA 0.111 4.461 4.350 0.001 0.000 0.236 48 T C 1.965 176.753 174.700 0.147 0.000 0.984 48 T CA 1.214 63.404 62.100 0.151 0.000 1.195 48 T CB 0.407 69.359 68.868 0.140 0.000 0.929 48 T HN 0.156 nan 8.240 nan 0.000 0.431 49 V N -1.313 118.693 119.914 0.153 0.000 3.379 49 V HA 0.527 4.647 4.120 0.001 0.000 0.249 49 V C 0.276 176.547 176.094 0.294 0.000 1.184 49 V CA 0.028 62.401 62.300 0.121 0.000 1.106 49 V CB -0.206 31.563 31.823 -0.090 0.000 0.826 49 V HN 0.217 nan 8.190 nan 0.000 0.465 50 L N 0.723 122.099 121.223 0.255 0.000 2.362 50 L HA 0.524 4.864 4.340 0.001 0.000 0.275 50 L C -0.956 176.086 176.870 0.288 0.000 0.998 50 L CA -0.730 54.272 54.840 0.269 0.000 0.820 50 L CB 2.314 44.505 42.059 0.218 0.000 1.270 50 L HN 0.214 nan 8.230 nan 0.000 0.415 51 F N 2.584 122.637 119.950 0.171 0.000 2.509 51 F HA 0.118 4.646 4.527 0.001 0.000 0.350 51 F C 1.150 177.075 175.800 0.208 0.000 1.220 51 F CA -0.271 57.832 58.000 0.171 0.000 1.151 51 F CB 0.621 39.706 39.000 0.142 0.000 1.379 51 F HN 0.512 nan 8.300 nan 0.000 0.610 52 S N 0.711 116.374 115.700 -0.060 0.000 2.557 52 S HA 0.009 4.480 4.470 0.001 0.000 0.223 52 S C 1.810 176.503 174.600 0.155 0.000 0.969 52 S CA 0.212 58.502 58.200 0.150 0.000 0.927 52 S CB -0.029 63.397 63.200 0.377 0.000 0.806 52 S HN 0.518 nan 8.310 nan 0.000 0.489 53 S N 3.643 119.145 115.700 -0.331 0.000 2.392 53 S HA -0.042 4.428 4.470 0.001 0.000 0.232 53 S C -0.769 173.891 174.600 0.100 0.000 1.041 53 S CA 1.694 59.791 58.200 -0.173 0.000 1.026 53 S CB -1.320 61.554 63.200 -0.543 0.000 0.845 53 S HN 0.495 nan 8.310 nan 0.000 0.465 54 P HA -0.102 nan 4.420 nan 0.000 0.215 54 P C 1.713 179.078 177.300 0.108 0.000 1.157 54 P CA 1.503 64.687 63.100 0.140 0.000 0.874 54 P CB -0.471 31.327 31.700 0.162 0.000 0.790 55 G N -1.660 107.237 108.800 0.161 0.000 2.402 55 G HA2 -0.233 3.728 3.960 0.001 0.000 0.216 55 G HA3 -0.233 3.728 3.960 0.001 0.000 0.216 55 G C 1.267 176.342 174.900 0.291 0.000 1.162 55 G CA 0.377 45.581 45.100 0.173 0.000 0.777 55 G HN 0.170 nan 8.290 nan 0.000 0.539 56 F N -0.546 119.612 119.950 0.346 0.000 2.186 56 F HA 0.052 4.580 4.527 0.002 0.000 0.299 56 F C 2.425 178.272 175.800 0.078 0.000 1.090 56 F CA 0.962 59.167 58.000 0.342 0.000 1.307 56 F CB -0.265 38.916 39.000 0.302 0.000 1.019 56 F HN 0.251 nan 8.300 nan 0.000 0.489 57 W N 1.708 123.056 121.300 0.080 0.000 2.355 57 W HA -0.235 4.425 4.660 0.002 0.000 0.309 57 W C 2.550 178.951 176.519 -0.196 0.000 1.206 57 W CA 1.702 58.996 57.345 -0.086 0.000 1.284 57 W CB -0.517 28.909 29.460 -0.057 0.000 1.145 57 W HN -0.021 nan 8.180 nan 0.000 0.502 58 R N 0.564 120.896 120.500 -0.280 0.000 2.081 58 R HA -0.119 4.222 4.340 0.001 0.000 0.235 58 R C 2.484 178.572 176.300 -0.353 0.000 1.131 58 R CA 1.985 57.782 56.100 -0.504 0.000 0.960 58 R CB -1.039 28.828 30.300 -0.721 0.000 0.856 58 R HN 0.250 nan 8.270 nan 0.000 0.436 59 G N 1.018 109.799 108.800 -0.032 0.000 2.421 59 G HA2 -0.318 3.642 3.960 0.001 0.000 0.216 59 G HA3 -0.318 3.642 3.960 0.001 0.000 0.216 59 G C 1.401 176.006 174.900 -0.493 0.000 1.171 59 G CA 0.916 46.126 45.100 0.183 0.000 0.775 59 G HN 0.332 nan 8.290 nan 0.000 0.543 60 K N 0.500 120.224 120.400 -1.126 0.000 2.026 60 K HA -0.076 4.245 4.320 0.001 0.000 0.208 60 K C 2.504 178.686 176.600 -0.696 0.000 1.048 60 K CA 1.397 56.915 56.287 -1.283 0.000 0.929 60 K CB -0.177 31.665 32.500 -1.097 0.000 0.713 60 K HN 0.202 nan 8.250 nan 0.000 0.439 61 K N -0.435 119.516 120.400 -0.748 0.000 2.103 61 K HA -0.100 4.221 4.320 0.001 0.000 0.207 61 K C 2.018 178.348 176.600 -0.451 0.000 1.048 61 K CA 1.909 57.819 56.287 -0.630 0.000 0.930 61 K CB -0.034 32.009 32.500 -0.760 0.000 0.716 61 K HN 0.230 nan 8.250 nan 0.000 0.444 62 T N -0.046 114.228 114.554 -0.467 0.000 2.894 62 T HA 0.008 4.359 4.350 0.001 0.000 0.258 62 T C 1.320 175.643 174.700 -0.628 0.000 1.043 62 T CA 0.990 62.745 62.100 -0.575 0.000 1.141 62 T CB -0.041 68.382 68.868 -0.742 0.000 0.873 62 T HN 0.078 nan 8.240 nan 0.000 0.449 63 F N 1.338 121.210 119.950 -0.130 0.000 2.653 63 F HA 0.298 4.825 4.527 0.000 0.000 0.288 63 F C 1.194 176.958 175.800 -0.060 0.000 1.121 63 F CA -0.317 57.647 58.000 -0.059 0.000 1.384 63 F CB 0.507 39.508 39.000 0.001 0.000 1.115 63 F HN 0.036 nan 8.300 nan 0.000 0.599 64 S N -0.490 115.227 115.700 0.028 0.000 2.564 64 S HA 0.269 4.739 4.470 0.001 0.000 0.141 64 S C -2.342 172.209 174.600 -0.082 0.000 1.474 64 S CA -0.909 57.300 58.200 0.015 0.000 1.236 64 S CB 0.577 63.849 63.200 0.119 0.000 1.481 64 S HN -0.147 nan 8.310 nan 0.000 0.397 65 P HA -0.014 nan 4.420 nan 0.000 0.221 65 P C 0.980 178.230 177.300 -0.084 0.000 1.145 65 P CA 1.993 64.996 63.100 -0.163 0.000 0.795 65 P CB -0.085 31.523 31.700 -0.155 0.000 0.775 66 E N -0.401 119.778 120.200 -0.035 0.000 2.548 66 E HA 0.342 4.692 4.350 0.001 0.000 0.206 66 E C 0.852 177.468 176.600 0.028 0.000 1.005 66 E CA 0.181 56.580 56.400 -0.001 0.000 0.951 66 E CB -0.014 nan 29.700 nan 0.000 1.035 66 E HN 0.488 nan 8.360 nan 0.000 0.470 67 S N -1.690 114.037 115.700 0.045 0.000 2.703 67 S HA 0.400 4.871 4.470 0.001 0.000 0.273 67 S C -0.530 174.154 174.600 0.139 0.000 1.178 67 S CA -0.464 57.783 58.200 0.079 0.000 0.838 67 S CB 0.809 64.049 63.200 0.068 0.000 1.178 67 S HN -0.053 nan 8.310 nan 0.000 0.494 68 E N 0.487 120.771 120.200 0.139 0.000 2.444 68 E HA 0.147 4.498 4.350 0.001 0.000 0.191 68 E C -0.005 176.635 176.600 0.067 0.000 1.041 68 E CA 0.040 56.536 56.400 0.159 0.000 0.883 68 E CB -0.190 29.566 29.700 0.093 0.000 1.024 68 E HN 0.520 nan 8.360 nan 0.000 0.470 69 D N 0.496 120.959 120.400 0.104 0.000 2.218 69 D HA -0.184 4.456 4.640 0.001 0.000 0.204 69 D C 1.828 178.142 176.300 0.024 0.000 0.976 69 D CA 0.793 54.829 54.000 0.059 0.000 0.853 69 D CB -0.262 40.583 40.800 0.075 0.000 0.939 69 D HN 0.507 nan 8.370 nan 0.000 0.481 70 Y N 0.147 120.382 120.300 -0.109 0.000 2.256 70 Y HA -0.105 4.446 4.550 0.001 0.000 0.288 70 Y C 1.953 177.639 175.900 -0.356 0.000 1.155 70 Y CA 0.765 58.705 58.100 -0.266 0.000 1.203 70 Y CB -0.813 37.399 38.460 -0.413 0.000 0.980 70 Y HN -0.088 nan 8.280 nan 0.000 0.530 71 L N 0.489 121.190 121.223 -0.870 0.000 2.465 71 L HA -0.050 4.291 4.340 0.001 0.000 0.224 71 L C 1.644 178.643 176.870 0.215 0.000 1.145 71 L CA 1.175 55.749 54.840 -0.445 0.000 0.834 71 L CB -0.312 41.524 42.059 -0.372 0.000 0.944 71 L HN 0.239 nan 8.230 nan 0.000 0.451 72 K N -0.706 119.748 120.400 0.090 0.000 2.372 72 K HA 0.090 4.410 4.320 0.001 0.000 0.200 72 K C 0.309 177.002 176.600 0.156 0.000 1.022 72 K CA -0.210 56.177 56.287 0.168 0.000 1.125 72 K CB 0.241 32.791 32.500 0.084 0.000 0.855 72 K HN 0.028 nan 8.250 nan 0.000 0.524 73 N N 1.590 120.354 118.700 0.108 0.000 2.457 73 N HA 0.131 4.871 4.740 0.001 0.000 0.250 73 N C -2.264 173.281 175.510 0.058 0.000 0.982 73 N CA -2.217 50.845 53.050 0.019 0.000 0.941 73 N CB 1.616 40.035 38.487 -0.114 0.000 1.120 73 N HN -0.192 nan 8.380 nan 0.000 0.505 74 P HA -0.105 nan 4.420 nan 0.000 0.219 74 P C 1.310 178.563 177.300 -0.078 0.000 1.146 74 P CA 0.671 63.810 63.100 0.064 0.000 0.808 74 P CB 0.500 32.210 31.700 0.017 0.000 0.779 75 V N -0.876 118.922 119.914 -0.195 0.000 2.427 75 V HA -0.220 3.900 4.120 0.001 0.000 0.248 75 V C 2.150 177.905 176.094 -0.564 0.000 1.051 75 V CA 1.558 63.678 62.300 -0.301 0.000 1.048 75 V CB -1.348 30.348 31.823 -0.213 0.000 0.666 75 V HN 0.043 nan 8.190 nan 0.000 0.456 76 F N 0.290 119.631 119.950 -1.014 0.000 2.075 76 F HA -0.168 4.360 4.527 0.001 0.000 0.297 76 F C 2.045 177.454 175.800 -0.651 0.000 1.113 76 F CA 1.395 58.780 58.000 -1.025 0.000 1.218 76 F CB -0.628 37.798 39.000 -0.956 0.000 0.984 76 F HN 0.160 nan 8.300 nan 0.000 0.472 77 W N 0.999 121.905 121.300 -0.657 0.000 2.374 77 W HA -0.152 4.508 4.660 0.000 0.000 0.288 77 W C 2.630 178.809 176.519 -0.566 0.000 1.218 77 W CA 1.120 58.061 57.345 -0.675 0.000 1.245 77 W CB -0.479 28.798 29.460 -0.304 0.000 1.126 77 W HN 0.096 nan 8.180 nan 0.000 0.545 78 E N 1.221 121.265 120.200 -0.261 0.000 2.058 78 E HA -0.227 4.123 4.350 0.001 0.000 0.194 78 E C 1.930 178.288 176.600 -0.404 0.000 0.997 78 E CA 1.388 57.631 56.400 -0.263 0.000 0.801 78 E CB -0.054 29.521 29.700 -0.208 0.000 0.746 78 E HN 0.106 nan 8.360 nan 0.000 0.450 79 K N 0.247 120.257 120.400 -0.649 0.000 2.025 79 K HA -0.118 4.202 4.320 0.001 0.000 0.207 79 K C 2.143 178.120 176.600 -1.039 0.000 1.049 79 K CA 1.043 56.712 56.287 -1.031 0.000 0.933 79 K CB -0.649 30.839 32.500 -1.687 0.000 0.714 79 K HN 0.176 nan 8.250 nan 0.000 0.438 80 M N 1.827 120.837 119.600 -0.983 0.000 2.159 80 M HA -0.104 4.377 4.480 0.001 0.000 0.263 80 M C 0.875 177.043 176.300 -0.221 0.000 1.063 80 M CA 1.630 56.568 55.300 -0.603 0.000 1.110 80 M CB -0.266 31.685 32.600 -1.081 0.000 1.374 80 M HN 0.023 nan 8.290 nan 0.000 0.411 81 N N -0.299 118.290 118.700 -0.186 0.000 2.353 81 N HA 0.103 4.844 4.740 0.001 0.000 0.185 81 N C 0.016 175.500 175.510 -0.044 0.000 1.098 81 N CA 0.370 53.408 53.050 -0.019 0.000 0.872 81 N CB 0.008 38.511 38.487 0.027 0.000 0.970 81 N HN 0.451 nan 8.380 nan 0.000 0.467 82 N N -0.690 117.940 118.700 -0.117 0.000 2.365 82 N HA 0.238 4.979 4.740 0.001 0.000 0.257 82 N C 0.560 176.040 175.510 -0.051 0.000 1.287 82 N CA 0.181 53.179 53.050 -0.085 0.000 0.882 82 N CB 1.837 40.255 38.487 -0.114 0.000 1.250 82 N HN 0.246 nan 8.380 nan 0.000 0.507 83 G N -0.606 108.195 108.800 0.003 0.000 3.827 83 G HA2 -0.114 3.846 3.960 0.001 0.000 0.218 83 G HA3 -0.114 3.846 3.960 0.001 0.000 0.218 83 G C 0.341 175.428 174.900 0.313 0.000 0.892 83 G CA -0.391 44.777 45.100 0.113 0.000 0.857 83 G HN 0.157 nan 8.290 nan 0.000 0.508 84 W N 2.490 123.841 121.300 0.085 0.000 2.699 84 W HA 0.265 4.925 4.660 0.000 0.000 0.249 84 W C 1.292 177.935 176.519 0.207 0.000 1.280 84 W CA 0.572 58.029 57.345 0.188 0.000 1.345 84 W CB -0.102 29.407 29.460 0.080 0.000 1.128 84 W HN 0.186 nan 8.180 nan 0.000 0.642 85 D N 0.109 120.692 120.400 0.305 0.000 2.371 85 D HA -0.109 4.532 4.640 0.001 0.000 0.221 85 D C 1.576 177.947 176.300 0.119 0.000 0.986 85 D CA 0.713 54.836 54.000 0.206 0.000 0.899 85 D CB 0.046 40.926 40.800 0.133 0.000 0.902 85 D HN 0.198 nan 8.370 nan 0.000 0.530 86 E N -0.145 120.097 120.200 0.070 0.000 2.265 86 E HA -0.125 4.225 4.350 0.001 0.000 0.196 86 E C 1.220 177.655 176.600 -0.275 0.000 0.996 86 E CA 0.518 56.830 56.400 -0.146 0.000 0.832 86 E CB -0.174 29.368 29.700 -0.263 0.000 0.756 86 E HN 0.438 nan 8.360 nan 0.000 0.491 87 F N 0.391 120.385 119.950 0.073 0.000 2.727 87 F HA 0.130 4.657 4.527 0.000 0.000 0.302 87 F C 0.916 176.780 175.800 0.107 0.000 1.097 87 F CA -0.108 57.931 58.000 0.065 0.000 1.330 87 F CB 0.392 39.409 39.000 0.028 0.000 1.084 87 F HN -0.322 nan 8.300 nan 0.000 0.578 88 S N 1.289 117.139 115.700 0.250 0.000 2.548 88 S HA 0.403 4.874 4.470 0.001 0.000 0.277 88 S C 0.017 174.733 174.600 0.193 0.000 1.315 88 S CA -0.316 58.027 58.200 0.238 0.000 1.050 88 S CB 0.726 64.051 63.200 0.208 0.000 0.918 88 S HN 0.020 nan 8.310 nan 0.000 0.497 89 I N 4.681 125.416 120.570 0.275 0.000 2.312 89 I HA 0.279 4.450 4.170 0.001 0.000 0.290 89 I C -2.335 173.890 176.117 0.180 0.000 1.008 89 I CA -2.476 58.941 61.300 0.195 0.000 1.226 89 I CB 1.177 39.300 38.000 0.205 0.000 1.371 89 I HN 0.301 nan 8.210 nan 0.000 0.468 90 P HA 0.060 nan 4.420 nan 0.000 0.265 90 P C -0.902 176.508 177.300 0.184 0.000 1.193 90 P CA -0.131 63.013 63.100 0.074 0.000 0.765 90 P CB 0.420 31.921 31.700 -0.332 0.000 0.823 91 K N 2.920 123.499 120.400 0.299 0.000 2.205 91 K HA 0.105 4.426 4.320 0.001 0.000 0.279 91 K C 1.281 178.009 176.600 0.213 0.000 1.027 91 K CA -0.437 55.986 56.287 0.225 0.000 0.932 91 K CB 0.778 33.391 32.500 0.189 0.000 1.032 91 K HN 0.400 nan 8.250 nan 0.000 0.466 92 E N 1.546 121.843 120.200 0.163 0.000 2.110 92 E HA -0.166 4.185 4.350 0.001 0.000 0.193 92 E C 1.777 178.413 176.600 0.060 0.000 0.988 92 E CA 0.896 57.377 56.400 0.135 0.000 0.804 92 E CB -0.114 29.692 29.700 0.178 0.000 0.745 92 E HN 0.463 nan 8.360 nan 0.000 0.458 93 V N 1.313 121.217 119.914 -0.017 0.000 2.392 93 V HA -0.243 3.877 4.120 0.001 0.000 0.249 93 V C 2.184 178.254 176.094 -0.040 0.000 1.059 93 V CA 2.131 64.401 62.300 -0.050 0.000 1.051 93 V CB -0.438 31.338 31.823 -0.079 0.000 0.658 93 V HN 0.264 nan 8.190 nan 0.000 0.455 94 A N -0.032 122.771 122.820 -0.029 0.000 1.930 94 A HA -0.166 4.155 4.320 0.001 0.000 0.217 94 A C 2.275 179.743 177.584 -0.193 0.000 1.175 94 A CA 1.622 53.536 52.037 -0.204 0.000 0.627 94 A CB -0.561 18.258 19.000 -0.303 0.000 0.815 94 A HN 0.595 nan 8.150 nan 0.000 0.443 95 R N -0.478 120.101 120.500 0.131 0.000 2.083 95 R HA -0.200 4.140 4.340 0.001 0.000 0.237 95 R C 2.457 178.810 176.300 0.089 0.000 1.137 95 R CA 1.951 58.190 56.100 0.232 0.000 0.951 95 R CB -0.403 30.052 30.300 0.258 0.000 0.851 95 R HN 0.692 nan 8.270 nan 0.000 0.434 96 Q N 0.401 120.228 119.800 0.046 0.000 2.079 96 Q HA -0.093 4.248 4.340 0.001 0.000 0.200 96 Q C 2.267 178.265 176.000 -0.004 0.000 0.974 96 Q CA 1.181 56.996 55.803 0.021 0.000 0.840 96 Q CB -0.074 28.670 28.738 0.010 0.000 0.898 96 Q HN 0.320 nan 8.270 nan 0.000 0.430 97 L N 0.115 121.318 121.223 -0.033 0.000 2.027 97 L HA -0.184 4.157 4.340 0.001 0.000 0.206 97 L C 2.289 179.233 176.870 0.124 0.000 1.074 97 L CA 1.002 55.848 54.840 0.010 0.000 0.745 97 L CB -0.349 41.671 42.059 -0.066 0.000 0.898 97 L HN 0.245 nan 8.230 nan 0.000 0.433 98 I N -0.176 120.369 120.570 -0.041 0.000 2.179 98 I HA -0.309 3.862 4.170 0.001 0.000 0.242 98 I C 2.112 178.270 176.117 0.068 0.000 1.088 98 I CA 1.257 62.529 61.300 -0.048 0.000 1.357 98 I CB -0.446 37.369 38.000 -0.310 0.000 1.051 98 I HN 0.256 nan 8.210 nan 0.000 0.409 99 D N 0.512 120.948 120.400 0.060 0.000 2.133 99 D HA -0.241 4.399 4.640 0.001 0.000 0.195 99 D C 2.080 178.405 176.300 0.042 0.000 0.997 99 D CA 1.280 55.320 54.000 0.068 0.000 0.840 99 D CB -0.307 40.532 40.800 0.065 0.000 0.947 99 D HN 0.225 nan 8.370 nan 0.000 0.452 100 M N 0.111 119.714 119.600 0.005 0.000 2.117 100 M HA -0.170 4.310 4.480 0.001 0.000 0.262 100 M C 1.785 178.030 176.300 -0.093 0.000 1.065 100 M CA 1.669 56.926 55.300 -0.072 0.000 1.114 100 M CB -0.415 32.095 32.600 -0.149 0.000 1.361 100 M HN 0.142 nan 8.290 nan 0.000 0.408 101 H N -0.726 118.390 119.070 0.077 0.000 2.428 101 H HA -0.013 4.544 4.556 0.001 0.000 0.296 101 H C 2.301 177.670 175.328 0.068 0.000 1.062 101 H CA 1.526 57.629 56.048 0.092 0.000 1.350 101 H CB -0.315 29.537 29.762 0.150 0.000 1.403 101 H HN 0.268 nan 8.280 nan 0.000 0.533 102 V N 0.951 120.961 119.914 0.160 0.000 2.343 102 V HA -0.241 3.879 4.120 0.001 0.000 0.247 102 V C 2.669 178.807 176.094 0.073 0.000 1.051 102 V CA 1.736 64.098 62.300 0.103 0.000 1.036 102 V CB -0.456 31.420 31.823 0.089 0.000 0.654 102 V HN 0.253 nan 8.190 nan 0.000 0.451 103 R N -0.092 120.441 120.500 0.055 0.000 2.105 103 R HA -0.147 4.194 4.340 0.001 0.000 0.239 103 R C 2.443 178.764 176.300 0.035 0.000 1.135 103 R CA 1.538 57.659 56.100 0.034 0.000 0.967 103 R CB -0.169 30.141 30.300 0.016 0.000 0.861 103 R HN 0.420 nan 8.270 nan 0.000 0.442 104 R N -1.155 119.371 120.500 0.044 0.000 2.235 104 R HA 0.023 4.363 4.340 0.001 0.000 0.213 104 R C 0.938 177.279 176.300 0.068 0.000 1.059 104 R CA 0.732 56.864 56.100 0.053 0.000 0.997 104 R CB 0.229 30.570 30.300 0.068 0.000 0.884 104 R HN 0.512 nan 8.270 nan 0.000 0.462 105 G N 1.775 110.619 108.800 0.073 0.000 2.147 105 G HA2 -0.219 3.741 3.960 0.001 0.000 0.244 105 G HA3 -0.219 3.741 3.960 0.001 0.000 0.244 105 G C -0.495 174.453 174.900 0.080 0.000 1.005 105 G CA 0.107 45.247 45.100 0.067 0.000 0.713 105 G HN 0.261 nan 8.290 nan 0.000 0.515 106 D N 0.416 120.884 120.400 0.115 0.000 2.357 106 D HA 0.556 5.197 4.640 0.001 0.000 0.242 106 D C 0.833 177.180 176.300 0.077 0.000 1.153 106 D CA 0.789 54.862 54.000 0.122 0.000 0.918 106 D CB 1.150 42.071 40.800 0.201 0.000 1.181 106 D HN 0.667 nan 8.370 nan 0.000 0.435 107 A N 1.816 124.677 122.820 0.069 0.000 2.320 107 A HA 0.447 4.768 4.320 0.001 0.000 0.287 107 A C 0.060 177.614 177.584 -0.051 0.000 1.181 107 A CA -0.406 51.626 52.037 -0.009 0.000 0.831 107 A CB 0.010 19.055 19.000 0.075 0.000 1.102 107 A HN 0.501 nan 8.150 nan 0.000 0.513 108 I N 2.685 123.128 120.570 -0.212 0.000 2.339 108 I HA 0.373 4.543 4.170 0.001 0.000 0.290 108 I C -0.986 174.848 176.117 -0.473 0.000 0.994 108 I CA -0.009 61.165 61.300 -0.211 0.000 1.191 108 I CB 0.947 38.858 38.000 -0.150 0.000 1.343 108 I HN 0.554 nan 8.210 nan 0.000 0.458 109 F N 5.648 125.474 119.950 -0.206 0.000 2.492 109 F HA 0.571 5.099 4.527 0.001 0.000 0.327 109 F C -0.438 175.148 175.800 -0.356 0.000 1.079 109 F CA -0.573 57.326 58.000 -0.169 0.000 0.967 109 F CB 1.489 40.456 39.000 -0.055 0.000 1.169 109 F HN 0.137 nan 8.300 nan 0.000 0.472 110 F N 1.828 121.930 119.950 0.252 0.000 2.467 110 F HA 0.649 5.177 4.527 0.002 0.000 0.336 110 F C -0.656 175.197 175.800 0.088 0.000 1.123 110 F CA -1.100 57.005 58.000 0.175 0.000 0.964 110 F CB 1.772 40.801 39.000 0.049 0.000 1.136 110 F HN -0.024 nan 8.300 nan 0.000 0.447 111 V N 2.438 122.531 119.914 0.299 0.000 2.409 111 V HA 0.526 4.647 4.120 0.001 0.000 0.290 111 V C -0.274 175.893 176.094 0.121 0.000 1.017 111 V CA -0.497 61.876 62.300 0.121 0.000 0.841 111 V CB 1.679 33.569 31.823 0.112 0.000 1.003 111 V HN 0.815 nan 8.190 nan 0.000 0.426 112 T N 2.762 117.268 114.554 -0.081 0.000 2.908 112 T HA 0.603 4.954 4.350 0.001 0.000 0.290 112 T C 0.982 175.646 174.700 -0.060 0.000 1.034 112 T CA 0.350 62.404 62.100 -0.077 0.000 1.010 112 T CB 1.820 70.545 68.868 -0.237 0.000 1.068 112 T HN 0.787 nan 8.240 nan 0.000 0.481 113 G N 2.351 111.167 108.800 0.026 0.000 3.042 113 G HA2 0.142 4.103 3.960 0.001 0.000 0.212 113 G HA3 0.142 4.103 3.960 0.001 0.000 0.212 113 G C 0.596 175.489 174.900 -0.011 0.000 1.166 113 G CA -0.277 44.844 45.100 0.035 0.000 0.767 113 G HN 0.652 nan 8.290 nan 0.000 0.546 114 R N 1.000 121.491 120.500 -0.017 0.000 2.638 114 R HA 0.146 4.486 4.340 0.001 0.000 0.268 114 R C 0.129 176.170 176.300 -0.431 0.000 1.006 114 R CA 0.046 56.016 56.100 -0.218 0.000 1.088 114 R CB 0.393 30.739 30.300 0.078 0.000 0.950 114 R HN 0.113 nan 8.270 nan 0.000 0.419 115 S N 4.379 119.294 115.700 -1.309 0.000 2.549 115 S HA 0.119 4.589 4.470 0.001 0.000 0.283 115 S C -1.881 172.340 174.600 -0.632 0.000 1.320 115 S CA -0.947 56.668 58.200 -0.974 0.000 1.058 115 S CB 0.693 63.057 63.200 -1.393 0.000 0.882 115 S HN 0.451 nan 8.310 nan 0.000 0.498 116 P HA 0.242 nan 4.420 nan 0.000 0.274 116 P C -0.470 176.557 177.300 -0.455 0.000 1.231 116 P CA -0.350 62.386 63.100 -0.607 0.000 0.790 116 P CB 0.721 32.166 31.700 -0.425 0.000 0.951 117 T N -2.250 112.009 114.554 -0.492 0.000 2.887 117 T HA 0.320 4.671 4.350 0.001 0.000 0.292 117 T C 1.088 175.636 174.700 -0.253 0.000 1.087 117 T CA -0.906 61.020 62.100 -0.290 0.000 1.009 117 T CB 1.911 70.647 68.868 -0.221 0.000 1.203 117 T HN 0.333 nan 8.240 nan 0.000 0.518 118 K N 0.591 120.890 120.400 -0.168 0.000 2.020 118 K HA -0.092 4.229 4.320 0.001 0.000 0.212 118 K C 0.845 177.366 176.600 -0.132 0.000 1.050 118 K CA 1.952 58.160 56.287 -0.131 0.000 0.929 118 K CB -0.540 31.903 32.500 -0.094 0.000 0.714 118 K HN 0.890 nan 8.250 nan 0.000 0.443 119 T N -0.996 113.480 114.554 -0.129 0.000 2.907 119 T HA 0.480 4.831 4.350 0.001 0.000 0.290 119 T C -1.278 173.350 174.700 -0.121 0.000 1.066 119 T CA -1.041 60.995 62.100 -0.108 0.000 1.012 119 T CB 2.099 70.924 68.868 -0.072 0.000 1.184 119 T HN 0.272 nan 8.240 nan 0.000 0.522 120 E N -0.934 119.221 120.200 -0.075 0.000 2.321 120 E HA 0.499 4.849 4.350 0.001 0.000 0.278 120 E C -0.058 176.550 176.600 0.014 0.000 0.902 120 E CA -0.925 55.462 56.400 -0.022 0.000 0.758 120 E CB 1.330 31.052 29.700 0.036 0.000 1.213 120 E HN 0.690 nan 8.360 nan 0.000 0.426 121 T N -1.004 113.560 114.554 0.017 0.000 3.134 121 T HA 0.157 4.508 4.350 0.001 0.000 0.260 121 T C 1.107 175.817 174.700 0.017 0.000 1.027 121 T CA 0.227 62.334 62.100 0.011 0.000 0.913 121 T CB -0.154 68.712 68.868 -0.003 0.000 1.046 121 T HN 0.241 nan 8.240 nan 0.000 0.553 122 V N 1.709 121.652 119.914 0.049 0.000 2.343 122 V HA -0.158 3.962 4.120 0.001 0.000 0.247 122 V C 2.894 178.960 176.094 -0.046 0.000 1.051 122 V CA 2.074 64.387 62.300 0.022 0.000 1.036 122 V CB -1.003 30.861 31.823 0.068 0.000 0.654 122 V HN 0.539 nan 8.190 nan 0.000 0.451 123 S N -0.359 115.332 115.700 -0.015 0.000 2.370 123 S HA -0.269 4.201 4.470 0.001 0.000 0.226 123 S C 2.018 176.585 174.600 -0.055 0.000 1.033 123 S CA 1.989 60.161 58.200 -0.046 0.000 1.011 123 S CB -0.315 62.898 63.200 0.021 0.000 0.852 123 S HN 0.644 nan 8.310 nan 0.000 0.457 124 K N 0.831 121.213 120.400 -0.030 0.000 2.057 124 K HA -0.096 4.225 4.320 0.001 0.000 0.206 124 K C 2.052 178.617 176.600 -0.059 0.000 1.050 124 K CA 1.589 57.856 56.287 -0.033 0.000 0.935 124 K CB -0.376 32.111 32.500 -0.021 0.000 0.715 124 K HN 0.241 nan 8.250 nan 0.000 0.439 125 T N 1.942 116.457 114.554 -0.066 0.000 2.720 125 T HA -0.144 4.207 4.350 0.001 0.000 0.268 125 T C 1.766 176.388 174.700 -0.130 0.000 1.037 125 T CA 1.506 63.551 62.100 -0.090 0.000 1.144 125 T CB -0.134 68.696 68.868 -0.064 0.000 0.864 125 T HN 0.167 nan 8.240 nan 0.000 0.444 126 L N 0.531 121.669 121.223 -0.142 0.000 2.027 126 L HA -0.018 4.322 4.340 0.001 0.000 0.206 126 L C 3.063 179.920 176.870 -0.022 0.000 1.074 126 L CA 1.162 55.922 54.840 -0.134 0.000 0.745 126 L CB -0.670 41.069 42.059 -0.534 0.000 0.898 126 L HN 0.225 nan 8.230 nan 0.000 0.433 127 A N -0.075 122.718 122.820 -0.045 0.000 1.902 127 A HA -0.223 4.097 4.320 0.001 0.000 0.217 127 A C 1.906 179.467 177.584 -0.039 0.000 1.181 127 A CA 2.012 54.054 52.037 0.009 0.000 0.623 127 A CB -0.496 18.512 19.000 0.013 0.000 0.818 127 A HN 0.345 nan 8.150 nan 0.000 0.443 128 D N -0.004 120.341 120.400 -0.091 0.000 2.097 128 D HA -0.105 4.536 4.640 0.001 0.000 0.197 128 D C 1.763 177.875 176.300 -0.314 0.000 0.984 128 D CA 1.083 55.002 54.000 -0.135 0.000 0.826 128 D CB -0.422 40.313 40.800 -0.108 0.000 0.973 128 D HN 0.432 nan 8.370 nan 0.000 0.460 129 N N -0.340 118.127 118.700 -0.388 0.000 2.270 129 N HA -0.078 4.662 4.740 0.001 0.000 0.181 129 N C 0.952 175.896 175.510 -0.944 0.000 1.016 129 N CA 0.594 53.253 53.050 -0.651 0.000 0.870 129 N CB -0.014 38.066 38.487 -0.677 0.000 0.979 129 N HN 0.170 nan 8.380 nan 0.000 0.431 130 F N 0.038 119.748 119.950 -0.401 0.000 2.693 130 F HA 0.182 4.709 4.527 0.001 0.000 0.303 130 F C 0.081 175.780 175.800 -0.168 0.000 1.097 130 F CA -0.297 57.544 58.000 -0.266 0.000 1.330 130 F CB -0.593 38.336 39.000 -0.120 0.000 1.067 130 F HN 0.034 nan 8.300 nan 0.000 0.565 131 H N -0.640 118.486 119.070 0.093 0.000 2.692 131 H HA -0.183 4.374 4.556 0.001 0.000 0.316 131 H C -0.186 175.191 175.328 0.083 0.000 1.176 131 H CA 0.134 56.219 56.048 0.063 0.000 1.142 131 H CB -2.263 27.525 29.762 0.044 0.000 1.475 131 H HN 0.231 nan 8.280 nan 0.000 0.423 132 I N 1.643 122.299 120.570 0.144 0.000 2.337 132 I HA 0.202 4.373 4.170 0.001 0.000 0.291 132 I C -1.667 174.503 176.117 0.088 0.000 1.046 132 I CA -1.915 59.460 61.300 0.124 0.000 1.324 132 I CB 0.743 38.825 38.000 0.135 0.000 1.409 132 I HN -0.014 nan 8.210 nan 0.000 0.494 133 P HA 0.003 nan 4.420 nan 0.000 0.266 133 P C 0.613 177.935 177.300 0.037 0.000 1.195 133 P CA -0.024 63.108 63.100 0.053 0.000 0.768 133 P CB 0.900 32.629 31.700 0.047 0.000 0.838 134 A N 2.729 125.567 122.820 0.029 0.000 1.948 134 A HA -0.231 4.089 4.320 0.001 0.000 0.220 134 A C 2.265 179.853 177.584 0.007 0.000 1.177 134 A CA 2.501 54.549 52.037 0.018 0.000 0.636 134 A CB -1.735 17.275 19.000 0.017 0.000 0.815 134 A HN 0.562 nan 8.150 nan 0.000 0.449 135 T N -0.388 114.173 114.554 0.011 0.000 2.881 135 T HA -0.106 4.245 4.350 0.001 0.000 0.270 135 T C 1.618 176.312 174.700 -0.009 0.000 1.068 135 T CA 1.675 63.779 62.100 0.006 0.000 1.131 135 T CB -0.504 68.374 68.868 0.015 0.000 0.871 135 T HN 0.624 nan 8.240 nan 0.000 0.479 136 N N -0.020 118.675 118.700 -0.008 0.000 2.392 136 N HA 0.116 4.856 4.740 0.001 0.000 0.177 136 N C 0.467 175.926 175.510 -0.085 0.000 1.066 136 N CA 0.040 53.072 53.050 -0.030 0.000 0.895 136 N CB 0.046 38.539 38.487 0.011 0.000 0.988 136 N HN 0.378 nan 8.380 nan 0.000 0.457 137 M N 1.563 121.133 119.600 -0.051 0.000 2.250 137 M HA 0.189 4.670 4.480 0.001 0.000 0.344 137 M C -0.836 175.390 176.300 -0.123 0.000 1.150 137 M CA 0.045 55.319 55.300 -0.043 0.000 1.147 137 M CB 0.534 33.150 32.600 0.026 0.000 1.498 137 M HN -0.062 nan 8.290 nan 0.000 0.461 138 N N 3.830 122.443 118.700 -0.145 0.000 2.235 138 N HA 0.517 5.258 4.740 0.001 0.000 0.293 138 N C -2.853 172.665 175.510 0.013 0.000 1.083 138 N CA -1.189 51.761 53.050 -0.167 0.000 0.801 138 N CB 1.823 39.967 38.487 -0.572 0.000 1.559 138 N HN 0.401 nan 8.380 nan 0.000 0.472 139 P HA 0.062 nan 4.420 nan 0.000 0.269 139 P C -0.059 177.303 177.300 0.102 0.000 1.209 139 P CA -0.252 62.894 63.100 0.077 0.000 0.776 139 P CB 0.639 32.381 31.700 0.069 0.000 0.876 140 V N 4.138 124.112 119.914 0.100 0.000 2.617 140 V HA -0.082 4.038 4.120 0.001 0.000 0.304 140 V C 0.872 176.933 176.094 -0.055 0.000 1.040 140 V CA 0.655 62.966 62.300 0.019 0.000 1.149 140 V CB -0.483 31.262 31.823 -0.130 0.000 0.914 140 V HN 0.346 nan 8.190 nan 0.000 0.487 141 I N 5.743 126.199 120.570 -0.189 0.000 2.325 141 I HA 0.304 4.474 4.170 0.001 0.000 0.291 141 I C -0.376 175.501 176.117 -0.399 0.000 1.019 141 I CA 0.054 61.123 61.300 -0.384 0.000 1.302 141 I CB 0.653 38.217 38.000 -0.726 0.000 1.401 141 I HN 0.428 nan 8.210 nan 0.000 0.485 142 F N 5.878 125.685 119.950 -0.239 0.000 2.335 142 F HA 0.522 5.050 4.527 0.001 0.000 0.365 142 F C 0.730 176.481 175.800 -0.081 0.000 1.122 142 F CA -0.393 57.527 58.000 -0.134 0.000 1.151 142 F CB 0.838 39.767 39.000 -0.118 0.000 1.282 142 F HN 0.456 nan 8.300 nan 0.000 0.513 143 A N 2.566 125.419 122.820 0.055 0.000 2.294 143 A HA 0.968 5.289 4.320 0.001 0.000 0.330 143 A C 0.227 177.893 177.584 0.135 0.000 1.133 143 A CA 0.060 52.202 52.037 0.176 0.000 0.836 143 A CB 1.102 20.211 19.000 0.182 0.000 1.190 143 A HN 0.914 nan 8.150 nan 0.000 0.492 144 G N -0.284 108.601 108.800 0.142 0.000 2.323 144 G HA2 0.411 4.372 3.960 0.001 0.000 0.291 144 G HA3 0.411 4.372 3.960 0.001 0.000 0.291 144 G C -1.102 173.833 174.900 0.058 0.000 1.278 144 G CA 0.189 45.336 45.100 0.077 0.000 0.860 144 G HN 0.934 nan 8.290 nan 0.000 0.504 145 D N -0.421 119.999 120.400 0.033 0.000 2.463 145 D HA 0.227 4.868 4.640 0.001 0.000 0.224 145 D C 0.453 176.760 176.300 0.012 0.000 1.174 145 D CA -0.164 53.846 54.000 0.018 0.000 0.829 145 D CB 0.380 41.188 40.800 0.013 0.000 0.993 145 D HN 0.362 nan 8.370 nan 0.000 0.497 146 K N 1.646 122.055 120.400 0.015 0.000 2.237 146 K HA 0.249 4.569 4.320 0.001 0.000 0.270 146 K C -2.258 174.346 176.600 0.007 0.000 1.015 146 K CA -1.815 54.475 56.287 0.006 0.000 0.949 146 K CB 0.470 32.968 32.500 -0.003 0.000 0.976 146 K HN 0.074 nan 8.250 nan 0.000 0.472 147 P HA -0.110 nan 4.420 nan 0.000 0.261 147 P C 0.593 177.895 177.300 0.002 0.000 1.183 147 P CA 0.845 63.943 63.100 -0.003 0.000 0.761 147 P CB 0.461 32.158 31.700 -0.006 0.000 0.785 148 G N 2.209 111.010 108.800 0.001 0.000 2.241 148 G HA2 -0.227 3.734 3.960 0.001 0.000 0.244 148 G HA3 -0.227 3.734 3.960 0.001 0.000 0.244 148 G C 0.217 175.141 174.900 0.040 0.000 0.998 148 G CA -0.235 44.871 45.100 0.011 0.000 0.621 148 G HN 0.585 nan 8.290 nan 0.000 0.519 149 Q N 0.332 120.164 119.800 0.053 0.000 2.382 149 Q HA 0.523 4.864 4.340 0.001 0.000 0.229 149 Q C -0.062 175.977 176.000 0.065 0.000 1.006 149 Q CA -0.026 55.849 55.803 0.120 0.000 0.916 149 Q CB 0.487 29.295 28.738 0.117 0.000 1.235 149 Q HN 0.558 nan 8.270 nan 0.000 0.512 150 N N -0.530 118.246 118.700 0.127 0.000 2.335 150 N HA 0.295 5.036 4.740 0.001 0.000 0.304 150 N C -0.874 174.677 175.510 0.069 0.000 1.135 150 N CA -0.565 52.414 53.050 -0.118 0.000 0.817 150 N CB 1.523 39.576 38.487 -0.724 0.000 1.294 150 N HN 0.534 nan 8.380 nan 0.000 0.497 151 T N -1.945 112.594 114.554 -0.025 0.000 2.813 151 T HA 0.134 4.484 4.350 0.001 0.000 0.297 151 T C 1.156 175.920 174.700 0.106 0.000 1.036 151 T CA -0.333 61.791 62.100 0.041 0.000 1.044 151 T CB 1.050 69.902 68.868 -0.027 0.000 0.993 151 T HN 0.442 nan 8.240 nan 0.000 0.535 152 K N 0.493 120.935 120.400 0.070 0.000 2.044 152 K HA -0.160 4.161 4.320 0.001 0.000 0.210 152 K C 2.645 179.175 176.600 -0.117 0.000 1.049 152 K CA 1.909 58.188 56.287 -0.013 0.000 0.927 152 K CB -0.541 31.907 32.500 -0.086 0.000 0.713 152 K HN 0.636 nan 8.250 nan 0.000 0.443 153 S N 0.849 116.469 115.700 -0.133 0.000 2.359 153 S HA -0.228 4.243 4.470 0.001 0.000 0.224 153 S C 1.891 176.395 174.600 -0.161 0.000 1.035 153 S CA 1.547 59.648 58.200 -0.164 0.000 1.018 153 S CB -0.294 62.825 63.200 -0.134 0.000 0.876 153 S HN 0.385 nan 8.310 nan 0.000 0.448 154 Q N -0.402 119.297 119.800 -0.168 0.000 2.084 154 Q HA -0.107 4.234 4.340 0.001 0.000 0.202 154 Q C 1.957 177.779 176.000 -0.297 0.000 0.978 154 Q CA 1.480 57.127 55.803 -0.259 0.000 0.844 154 Q CB -0.248 28.287 28.738 -0.338 0.000 0.898 154 Q HN 0.646 nan 8.270 nan 0.000 0.426 155 W N 0.752 121.948 121.300 -0.172 0.000 2.363 155 W HA -0.119 4.541 4.660 0.001 0.000 0.296 155 W C 1.842 178.197 176.519 -0.273 0.000 1.212 155 W CA 0.473 57.699 57.345 -0.199 0.000 1.260 155 W CB -0.092 29.263 29.460 -0.175 0.000 1.131 155 W HN 0.110 nan 8.180 nan 0.000 0.530 156 L N -0.236 120.930 121.223 -0.096 0.000 2.046 156 L HA -0.270 4.070 4.340 0.001 0.000 0.208 156 L C 2.756 179.522 176.870 -0.172 0.000 1.077 156 L CA 1.116 55.831 54.840 -0.208 0.000 0.747 156 L CB -1.066 40.814 42.059 -0.297 0.000 0.896 156 L HN 0.059 nan 8.230 nan 0.000 0.432 157 Q N 0.027 119.732 119.800 -0.158 0.000 2.020 157 Q HA -0.269 4.071 4.340 0.001 0.000 0.202 157 Q C 1.856 177.773 176.000 -0.138 0.000 0.982 157 Q CA 2.235 57.951 55.803 -0.145 0.000 0.838 157 Q CB -0.335 28.313 28.738 -0.150 0.000 0.899 157 Q HN 0.494 nan 8.270 nan 0.000 0.423 158 D N 0.109 120.417 120.400 -0.153 0.000 2.123 158 D HA -0.157 4.483 4.640 0.001 0.000 0.196 158 D C 1.128 177.371 176.300 -0.095 0.000 0.992 158 D CA 1.219 55.139 54.000 -0.133 0.000 0.833 158 D CB 0.229 40.916 40.800 -0.189 0.000 0.954 158 D HN -0.045 nan 8.370 nan 0.000 0.455 159 K N 0.220 120.532 120.400 -0.147 0.000 2.404 159 K HA 0.112 4.433 4.320 0.001 0.000 0.194 159 K C -0.096 176.365 176.600 -0.231 0.000 1.023 159 K CA 0.041 56.154 56.287 -0.290 0.000 1.094 159 K CB -0.441 31.592 32.500 -0.777 0.000 0.841 159 K HN 0.324 nan 8.250 nan 0.000 0.523 160 N N 1.074 119.682 118.700 -0.153 0.000 2.727 160 N HA -0.197 4.544 4.740 0.001 0.000 0.249 160 N C -0.785 174.659 175.510 -0.109 0.000 1.048 160 N CA 0.096 53.082 53.050 -0.106 0.000 0.714 160 N CB -1.410 37.042 38.487 -0.058 0.000 0.959 160 N HN 0.252 nan 8.380 nan 0.000 0.544 161 I N 0.721 121.196 120.570 -0.157 0.000 2.452 161 I HA 0.022 4.192 4.170 0.001 0.000 0.287 161 I C 1.592 177.646 176.117 -0.105 0.000 1.079 161 I CA -0.173 61.048 61.300 -0.132 0.000 1.387 161 I CB 0.727 38.625 38.000 -0.170 0.000 1.404 161 I HN 0.170 nan 8.210 nan 0.000 0.522 162 R N 6.016 126.467 120.500 -0.082 0.000 2.189 162 R HA 0.376 4.717 4.340 0.001 0.000 0.203 162 R C 0.090 176.322 176.300 -0.113 0.000 1.012 162 R CA 0.610 56.662 56.100 -0.079 0.000 1.015 162 R CB -0.040 30.233 30.300 -0.045 0.000 0.938 162 R HN 0.497 nan 8.270 nan 0.000 0.472 163 I N 0.373 120.845 120.570 -0.164 0.000 2.533 163 I HA 0.288 4.458 4.170 0.001 0.000 0.290 163 I C -1.302 174.609 176.117 -0.344 0.000 1.056 163 I CA -1.021 60.097 61.300 -0.303 0.000 1.057 163 I CB 2.408 40.173 38.000 -0.392 0.000 1.240 163 I HN -0.223 nan 8.210 nan 0.000 0.423 164 F N 6.759 126.379 119.950 -0.550 0.000 2.507 164 F HA 0.543 5.070 4.527 0.001 0.000 0.328 164 F C -1.304 174.174 175.800 -0.538 0.000 1.136 164 F CA -0.773 56.941 58.000 -0.476 0.000 0.930 164 F CB 1.032 39.876 39.000 -0.259 0.000 1.166 164 F HN 0.200 nan 8.300 nan 0.000 0.436 165 Y N 3.801 123.566 120.300 -0.892 0.000 2.320 165 Y HA 0.694 5.245 4.550 0.001 0.000 0.334 165 Y C 0.655 176.121 175.900 -0.724 0.000 1.055 165 Y CA -0.545 57.163 58.100 -0.654 0.000 1.143 165 Y CB 1.713 39.832 38.460 -0.569 0.000 1.193 165 Y HN 0.772 nan 8.280 nan 0.000 0.477 166 G N 1.192 109.856 108.800 -0.227 0.000 2.646 166 G HA2 0.240 4.201 3.960 0.001 0.000 0.291 166 G HA3 0.240 4.201 3.960 0.001 0.000 0.291 166 G C -0.738 174.171 174.900 0.015 0.000 1.445 166 G CA -0.748 44.270 45.100 -0.138 0.000 0.814 166 G HN 0.534 nan 8.290 nan 0.000 0.495 167 D N -1.387 119.051 120.400 0.064 0.000 2.366 167 D HA 0.045 4.686 4.640 0.001 0.000 0.205 167 D C 1.253 177.607 176.300 0.089 0.000 1.022 167 D CA 0.716 54.767 54.000 0.085 0.000 0.868 167 D CB 0.326 41.189 40.800 0.105 0.000 0.953 167 D HN 0.491 nan 8.370 nan 0.000 0.514 168 S N -0.023 115.744 115.700 0.111 0.000 2.654 168 S HA 0.229 4.700 4.470 0.001 0.000 0.283 168 S C 0.541 175.231 174.600 0.151 0.000 1.180 168 S CA -0.546 57.725 58.200 0.118 0.000 1.021 168 S CB 2.275 65.564 63.200 0.148 0.000 1.018 168 S HN -0.267 nan 8.310 nan 0.000 0.532 169 D N 1.542 122.052 120.400 0.182 0.000 2.123 169 D HA -0.109 4.532 4.640 0.001 0.000 0.196 169 D C 1.406 177.789 176.300 0.138 0.000 0.992 169 D CA 1.412 55.602 54.000 0.317 0.000 0.833 169 D CB -0.445 40.581 40.800 0.378 0.000 0.954 169 D HN 0.577 nan 8.370 nan 0.000 0.455 170 N N 0.793 119.560 118.700 0.112 0.000 2.309 170 N HA -0.102 4.638 4.740 0.001 0.000 0.182 170 N C 1.119 176.672 175.510 0.072 0.000 1.018 170 N CA 0.678 53.764 53.050 0.061 0.000 0.876 170 N CB -0.140 38.399 38.487 0.086 0.000 0.972 170 N HN 0.240 nan 8.380 nan 0.000 0.434 171 D N 0.485 120.977 120.400 0.154 0.000 2.117 171 D HA -0.067 4.573 4.640 0.001 0.000 0.198 171 D C 1.891 178.313 176.300 0.203 0.000 0.982 171 D CA 0.587 54.762 54.000 0.292 0.000 0.828 171 D CB 0.004 40.965 40.800 0.270 0.000 0.967 171 D HN 0.166 nan 8.370 nan 0.000 0.464 172 I N 1.434 122.043 120.570 0.065 0.000 2.252 172 I HA -0.175 3.996 4.170 0.001 0.000 0.245 172 I C 2.638 178.630 176.117 -0.208 0.000 1.102 172 I CA 1.270 62.547 61.300 -0.039 0.000 1.385 172 I CB -1.646 36.357 38.000 0.006 0.000 1.064 172 I HN 0.080 nan 8.210 nan 0.000 0.414 173 T N -0.416 113.926 114.554 -0.355 0.000 2.915 173 T HA -0.009 4.342 4.350 0.001 0.000 0.269 173 T C 2.054 176.629 174.700 -0.207 0.000 1.071 173 T CA 1.018 62.885 62.100 -0.388 0.000 1.132 173 T CB -0.445 68.153 68.868 -0.450 0.000 0.878 173 T HN 0.256 nan 8.240 nan 0.000 0.479 174 A N 2.046 124.783 122.820 -0.138 0.000 1.883 174 A HA 0.252 4.572 4.320 0.001 0.000 0.217 174 A C 2.854 180.335 177.584 -0.171 0.000 1.186 174 A CA 2.039 53.985 52.037 -0.150 0.000 0.624 174 A CB -1.475 17.418 19.000 -0.178 0.000 0.822 174 A HN 0.766 nan 8.150 nan 0.000 0.444 175 A N -0.516 122.228 122.820 -0.127 0.000 1.877 175 A HA -0.162 4.159 4.320 0.001 0.000 0.216 175 A C 2.272 179.786 177.584 -0.118 0.000 1.186 175 A CA 1.730 53.700 52.037 -0.111 0.000 0.620 175 A CB -0.544 18.439 19.000 -0.028 0.000 0.822 175 A HN 0.549 nan 8.150 nan 0.000 0.443 176 R N -0.300 120.122 120.500 -0.131 0.000 2.091 176 R HA -0.192 4.149 4.340 0.001 0.000 0.238 176 R C 1.253 177.484 176.300 -0.115 0.000 1.136 176 R CA 1.951 57.974 56.100 -0.127 0.000 0.959 176 R CB -0.425 29.771 30.300 -0.173 0.000 0.856 176 R HN 0.429 nan 8.270 nan 0.000 0.437 177 D N -0.214 120.109 120.400 -0.127 0.000 2.263 177 D HA -0.120 4.520 4.640 0.001 0.000 0.208 177 D C 1.504 177.743 176.300 -0.101 0.000 0.971 177 D CA 1.404 55.339 54.000 -0.109 0.000 0.867 177 D CB 0.226 40.958 40.800 -0.113 0.000 0.929 177 D HN 0.357 nan 8.370 nan 0.000 0.492 178 V N -4.705 115.143 119.914 -0.110 0.000 3.380 178 V HA 0.560 4.681 4.120 0.001 0.000 0.307 178 V C 1.280 177.318 176.094 -0.093 0.000 1.434 178 V CA 0.385 62.621 62.300 -0.106 0.000 1.075 178 V CB 0.289 32.036 31.823 -0.127 0.000 0.954 178 V HN 0.140 nan 8.190 nan 0.000 0.444 179 G N 0.343 109.092 108.800 -0.086 0.000 2.136 179 G HA2 -0.057 3.904 3.960 0.001 0.000 0.242 179 G HA3 -0.057 3.904 3.960 0.001 0.000 0.242 179 G C 0.376 175.231 174.900 -0.075 0.000 0.989 179 G CA 0.351 45.408 45.100 -0.072 0.000 0.682 179 G HN 1.679 nan 8.290 nan 0.000 0.522 180 A N -0.393 122.373 122.820 -0.090 0.000 2.304 180 A HA 0.772 5.093 4.320 0.001 0.000 0.271 180 A C 0.760 178.290 177.584 -0.090 0.000 1.091 180 A CA 0.130 52.111 52.037 -0.093 0.000 0.812 180 A CB 0.427 19.362 19.000 -0.109 0.000 1.056 180 A HN 0.736 nan 8.150 nan 0.000 0.489 181 R N 1.264 121.702 120.500 -0.103 0.000 2.248 181 R HA 0.352 4.692 4.340 0.001 0.000 0.337 181 R C 0.259 176.465 176.300 -0.156 0.000 1.085 181 R CA 0.258 56.287 56.100 -0.118 0.000 0.934 181 R CB 0.001 30.226 30.300 -0.124 0.000 1.034 181 R HN 0.796 nan 8.270 nan 0.000 0.465 182 G N 5.435 114.165 108.800 -0.115 0.000 2.339 182 G HA2 0.419 4.380 3.960 0.001 0.000 0.287 182 G HA3 0.419 4.380 3.960 0.001 0.000 0.287 182 G C -0.364 174.452 174.900 -0.139 0.000 1.163 182 G CA -0.573 44.465 45.100 -0.104 0.000 0.872 182 G HN 0.582 nan 8.290 nan 0.000 0.464 183 I N 1.682 122.123 120.570 -0.214 0.000 2.436 183 I HA 0.354 4.525 4.170 0.001 0.000 0.289 183 I C 0.077 176.177 176.117 -0.028 0.000 1.010 183 I CA -1.036 60.182 61.300 -0.136 0.000 1.098 183 I CB 2.293 40.190 38.000 -0.172 0.000 1.266 183 I HN 0.385 nan 8.210 nan 0.000 0.434 184 R N 6.231 126.734 120.500 0.005 0.000 2.349 184 R HA 0.522 4.863 4.340 0.001 0.000 0.299 184 R C -1.049 175.296 176.300 0.075 0.000 1.027 184 R CA -0.226 55.894 56.100 0.032 0.000 0.958 184 R CB 0.627 30.929 30.300 0.005 0.000 1.047 184 R HN 0.414 nan 8.270 nan 0.000 0.468 185 I N 5.784 126.406 120.570 0.087 0.000 2.412 185 I HA 0.255 4.425 4.170 0.001 0.000 0.296 185 I C -0.018 176.159 176.117 0.101 0.000 0.987 185 I CA -0.892 60.468 61.300 0.101 0.000 1.180 185 I CB 1.454 39.514 38.000 0.101 0.000 1.340 185 I HN 0.616 nan 8.210 nan 0.000 0.455 186 L N 5.483 126.777 121.223 0.118 0.000 2.367 186 L HA 0.298 4.639 4.340 0.001 0.000 0.275 186 L C 0.900 177.843 176.870 0.122 0.000 1.129 186 L CA -0.279 54.636 54.840 0.125 0.000 0.839 186 L CB 0.190 42.344 42.059 0.158 0.000 1.133 186 L HN 0.525 nan 8.230 nan 0.000 0.453 187 R N 2.899 123.469 120.500 0.116 0.000 2.491 187 R HA 0.409 4.749 4.340 0.001 0.000 0.283 187 R C -0.082 176.310 176.300 0.154 0.000 1.072 187 R CA -0.423 55.761 56.100 0.139 0.000 1.048 187 R CB 0.842 31.204 30.300 0.104 0.000 0.983 187 R HN 0.749 nan 8.270 nan 0.000 0.450 188 A N 2.736 125.683 122.820 0.212 0.000 2.483 188 A HA 0.045 4.366 4.320 0.001 0.000 0.238 188 A C 1.212 178.898 177.584 0.171 0.000 1.070 188 A CA 0.338 52.487 52.037 0.187 0.000 0.770 188 A CB 0.388 19.503 19.000 0.192 0.000 1.008 188 A HN 1.001 nan 8.150 nan 0.000 0.497 189 S N 1.109 116.875 115.700 0.111 0.000 2.474 189 S HA -0.147 4.323 4.470 0.001 0.000 0.235 189 S C 0.964 175.619 174.600 0.092 0.000 0.997 189 S CA 1.029 59.280 58.200 0.086 0.000 0.949 189 S CB -0.449 62.784 63.200 0.055 0.000 0.766 189 S HN 0.903 nan 8.310 nan 0.000 0.517 190 N N 1.346 120.118 118.700 0.120 0.000 2.322 190 N HA 0.148 4.889 4.740 0.001 0.000 0.194 190 N C 0.180 175.886 175.510 0.326 0.000 1.126 190 N CA 0.078 53.214 53.050 0.144 0.000 0.845 190 N CB -0.389 38.131 38.487 0.055 0.000 0.976 190 N HN 0.281 nan 8.380 nan 0.000 0.475 191 S N 0.269 116.199 115.700 0.383 0.000 2.563 191 S HA 0.045 4.516 4.470 0.001 0.000 0.284 191 S C 1.299 175.978 174.600 0.132 0.000 1.331 191 S CA 0.255 58.613 58.200 0.264 0.000 1.047 191 S CB 0.349 63.678 63.200 0.215 0.000 0.859 191 S HN 0.540 nan 8.310 nan 0.000 0.514 192 T N 2.021 116.624 114.554 0.082 0.000 3.107 192 T HA 0.094 4.445 4.350 0.001 0.000 0.249 192 T C 0.263 175.089 174.700 0.209 0.000 1.096 192 T CA 0.062 62.230 62.100 0.113 0.000 1.012 192 T CB -0.231 68.728 68.868 0.152 0.000 0.977 192 T HN 0.571 nan 8.240 nan 0.000 0.527 193 Y N 3.077 123.390 120.300 0.021 0.000 2.535 193 Y HA 0.518 5.069 4.550 0.001 0.000 0.349 193 Y C -0.310 175.613 175.900 0.039 0.000 0.992 193 Y CA -2.046 56.065 58.100 0.019 0.000 1.248 193 Y CB -0.087 38.348 38.460 -0.042 0.000 1.124 193 Y HN -0.054 nan 8.280 nan 0.000 0.520 194 K N 6.193 126.666 120.400 0.122 0.000 2.385 194 K HA 0.518 4.838 4.320 0.001 0.000 0.248 194 K C -2.362 174.220 176.600 -0.030 0.000 0.955 194 K CA -1.748 54.538 56.287 -0.001 0.000 0.816 194 K CB 1.250 33.783 32.500 0.054 0.000 1.250 194 K HN 0.516 nan 8.250 nan 0.000 0.434 195 P HA 0.241 nan 4.420 nan 0.000 0.272 195 P C -0.155 177.078 177.300 -0.112 0.000 1.230 195 P CA -0.475 62.591 63.100 -0.058 0.000 0.788 195 P CB 0.578 32.256 31.700 -0.037 0.000 0.949 196 L N 2.159 123.346 121.223 -0.060 0.000 2.485 196 L HA 0.139 4.480 4.340 0.001 0.000 0.275 196 L C -1.695 175.136 176.870 -0.064 0.000 1.207 196 L CA -1.567 53.240 54.840 -0.055 0.000 0.855 196 L CB -0.621 41.438 42.059 -0.001 0.000 1.114 196 L HN 0.318 nan 8.230 nan 0.000 0.485 197 P HA 0.052 nan 4.420 nan 0.000 0.272 197 P C -1.024 176.256 177.300 -0.034 0.000 1.230 197 P CA -0.479 62.594 63.100 -0.046 0.000 0.788 197 P CB 0.404 32.093 31.700 -0.019 0.000 0.949 198 Q N 0.900 120.666 119.800 -0.057 0.000 2.472 198 Q HA 0.347 4.688 4.340 0.001 0.000 0.227 198 Q C -0.109 175.834 176.000 -0.095 0.000 1.156 198 Q CA -0.199 55.557 55.803 -0.078 0.000 0.924 198 Q CB 0.171 28.842 28.738 -0.112 0.000 1.354 198 Q HN 0.470 nan 8.270 nan 0.000 0.525 199 A N 0.960 123.742 122.820 -0.063 0.000 2.548 199 A HA 0.397 4.718 4.320 0.001 0.000 0.247 199 A C 1.306 178.789 177.584 -0.168 0.000 1.067 199 A CA 0.931 52.918 52.037 -0.084 0.000 0.757 199 A CB -0.157 18.806 19.000 -0.061 0.000 0.996 199 A HN 0.931 nan 8.150 nan 0.000 0.504 200 G N 0.924 109.629 108.800 -0.159 0.000 2.176 200 G HA2 0.029 3.990 3.960 0.001 0.000 0.232 200 G HA3 0.029 3.990 3.960 0.001 0.000 0.232 200 G C 1.080 175.868 174.900 -0.188 0.000 0.986 200 G CA 0.787 45.775 45.100 -0.188 0.000 0.643 200 G HN 1.999 nan 8.290 nan 0.000 0.522 201 A N -0.532 122.116 122.820 -0.288 0.000 2.178 201 A HA 0.457 4.778 4.320 0.001 0.000 0.218 201 A C 1.467 178.637 177.584 -0.689 0.000 1.157 201 A CA 1.767 53.496 52.037 -0.513 0.000 0.689 201 A CB -0.420 18.166 19.000 -0.691 0.000 0.787 201 A HN 0.788 nan 8.150 nan 0.000 0.465 202 F N -1.368 118.556 119.950 -0.043 0.000 2.654 202 F HA 0.412 4.939 4.527 0.001 0.000 0.303 202 F C 1.624 177.404 175.800 -0.033 0.000 1.099 202 F CA 0.002 57.983 58.000 -0.033 0.000 1.270 202 F CB 0.073 39.057 39.000 -0.028 0.000 1.024 202 F HN 0.249 nan 8.300 nan 0.000 0.548 203 G N 0.740 109.568 108.800 0.047 0.000 2.153 203 G HA2 -0.284 3.677 3.960 0.001 0.000 0.252 203 G HA3 -0.284 3.677 3.960 0.001 0.000 0.252 203 G C 0.303 175.233 174.900 0.050 0.000 0.994 203 G CA 0.427 45.547 45.100 0.033 0.000 0.698 203 G HN 0.423 nan 8.290 nan 0.000 0.521 204 E N 0.978 121.206 120.200 0.046 0.000 2.374 204 E HA 0.355 4.706 4.350 0.001 0.000 0.260 204 E C 0.112 176.661 176.600 -0.086 0.000 1.101 204 E CA -0.491 55.911 56.400 0.004 0.000 0.907 204 E CB 0.864 30.584 29.700 0.034 0.000 1.014 204 E HN 0.487 nan 8.360 nan 0.000 0.427 205 E N 0.275 120.371 120.200 -0.174 0.000 2.413 205 E HA 0.206 4.556 4.350 0.001 0.000 0.263 205 E C -0.677 175.818 176.600 -0.174 0.000 1.015 205 E CA -0.097 56.123 56.400 -0.300 0.000 0.916 205 E CB 1.124 30.619 29.700 -0.343 0.000 0.947 205 E HN 0.260 nan 8.360 nan 0.000 0.440 206 V N 4.619 124.421 119.914 -0.186 0.000 2.588 206 V HA 0.289 4.410 4.120 0.001 0.000 0.304 206 V C -0.003 176.165 176.094 0.124 0.000 1.042 206 V CA -0.737 61.490 62.300 -0.121 0.000 0.877 206 V CB 1.492 33.050 31.823 -0.441 0.000 0.996 206 V HN 0.559 nan 8.190 nan 0.000 0.425 207 I N 4.834 125.513 120.570 0.181 0.000 2.471 207 I HA 0.189 4.360 4.170 0.001 0.000 0.286 207 I C 0.495 176.809 176.117 0.329 0.000 1.079 207 I CA -0.379 61.055 61.300 0.223 0.000 1.398 207 I CB 1.445 39.525 38.000 0.133 0.000 1.403 207 I HN 0.589 nan 8.210 nan 0.000 0.530 208 V N 4.646 124.730 119.914 0.282 0.000 2.763 208 V HA 0.104 4.224 4.120 0.001 0.000 0.306 208 V C 0.812 176.883 176.094 -0.039 0.000 1.059 208 V CA -0.674 61.667 62.300 0.068 0.000 1.138 208 V CB 0.461 32.234 31.823 -0.083 0.000 0.940 208 V HN 1.011 nan 8.190 nan 0.000 0.489 209 N N 1.824 120.455 118.700 -0.115 0.000 2.714 209 N HA -0.191 4.550 4.740 0.001 0.000 0.250 209 N C 0.917 176.236 175.510 -0.319 0.000 1.117 209 N CA 1.367 54.315 53.050 -0.170 0.000 0.719 209 N CB -1.783 36.612 38.487 -0.154 0.000 1.081 209 N HN 1.274 nan 8.380 nan 0.000 0.557 210 S N -0.763 114.863 115.700 -0.124 0.000 2.634 210 S HA 0.015 4.485 4.470 0.001 0.000 0.221 210 S C 1.396 175.951 174.600 -0.076 0.000 0.952 210 S CA -0.019 58.108 58.200 -0.123 0.000 0.930 210 S CB 0.305 63.514 63.200 0.014 0.000 0.780 210 S HN 0.425 nan 8.310 nan 0.000 0.498 211 E N 1.255 121.421 120.200 -0.058 0.000 2.427 211 E HA -0.046 4.304 4.350 0.001 0.000 0.196 211 E C 0.327 177.000 176.600 0.122 0.000 1.028 211 E CA 0.243 56.686 56.400 0.072 0.000 0.864 211 E CB -0.519 29.260 29.700 0.132 0.000 0.813 211 E HN 0.859 nan 8.360 nan 0.000 0.514 212 Y N 0.000 120.324 120.300 0.040 0.000 2.660 212 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 212 Y CA 0.000 58.111 58.100 0.019 0.000 1.940 212 Y CB 0.000 38.449 38.460 -0.019 0.000 1.050 212 Y HN 0.000 nan 8.280 nan 0.000 0.758