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 1v7l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MITTGKVWKF GDDISTDEIT PGRYNLTKDP KELAKIAFIE VRPDFARNVR DATA SEQUENCE PGDVVVAGKN FGIGSSRESA ALALKALGIA GVIAESFGRI FYRNAINIGI DATA SEQUENCE PLLLGKTEGL KDGDLVTVNW ETGEVRKGDE ILMFEPLEDF LLEIVREGGI DATA SEQUENCE LEYIRRRGDL CI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.455 176.300 0.259 0.000 1.140 1 M CA 0.000 55.410 55.300 0.184 0.000 0.988 1 M CB 0.000 32.733 32.600 0.221 0.000 1.302 2 I N 1.413 122.093 120.570 0.182 0.000 2.465 2 I HA 0.712 4.877 4.170 -0.009 0.000 0.291 2 I C 0.209 176.425 176.117 0.165 0.000 1.014 2 I CA -0.576 60.805 61.300 0.136 0.000 1.093 2 I CB 2.413 40.448 38.000 0.059 0.000 1.267 2 I HN 0.482 nan 8.210 nan 0.000 0.431 3 T N 0.557 115.225 114.554 0.190 0.000 2.896 3 T HA 0.660 5.004 4.350 -0.009 0.000 0.297 3 T C -0.559 174.216 174.700 0.126 0.000 1.108 3 T CA -0.713 61.507 62.100 0.199 0.000 1.004 3 T CB 2.165 71.246 68.868 0.354 0.000 1.159 3 T HN 0.416 nan 8.240 nan 0.000 0.499 4 T N 0.697 115.314 114.554 0.105 0.000 2.881 4 T HA 0.834 5.179 4.350 -0.009 0.000 0.290 4 T C -0.065 174.686 174.700 0.085 0.000 1.000 4 T CA -0.303 61.840 62.100 0.071 0.000 0.978 4 T CB 1.428 70.322 68.868 0.044 0.000 0.997 4 T HN 1.285 nan 8.240 nan 0.000 0.443 5 G N 1.618 110.467 108.800 0.082 0.000 2.489 5 G HA2 0.554 4.508 3.960 -0.009 0.000 0.305 5 G HA3 0.554 4.508 3.960 -0.009 0.000 0.305 5 G C -1.845 173.099 174.900 0.073 0.000 1.311 5 G CA -0.821 44.336 45.100 0.095 0.000 0.813 5 G HN 0.689 nan 8.290 nan 0.000 0.480 6 K N -0.079 120.372 120.400 0.085 0.000 2.130 6 K HA 0.643 4.957 4.320 -0.009 0.000 0.268 6 K C -0.331 176.277 176.600 0.014 0.000 0.983 6 K CA -0.549 55.730 56.287 -0.013 0.000 0.893 6 K CB 1.690 34.122 32.500 -0.114 0.000 1.066 6 K HN 0.242 nan 8.250 nan 0.000 0.450 7 V N 4.123 123.989 119.914 -0.080 0.000 2.530 7 V HA 0.125 4.240 4.120 -0.009 0.000 0.282 7 V C -0.881 175.108 176.094 -0.176 0.000 1.048 7 V CA -0.181 62.107 62.300 -0.019 0.000 0.997 7 V CB 0.322 32.121 31.823 -0.039 0.000 0.987 7 V HN 0.697 nan 8.190 nan 0.000 0.477 8 W N 4.640 126.002 121.300 0.104 0.000 2.336 8 W HA 0.577 5.231 4.660 -0.009 0.000 0.315 8 W C 0.083 176.578 176.519 -0.040 0.000 1.016 8 W CA -0.758 56.633 57.345 0.078 0.000 1.318 8 W CB 1.231 30.946 29.460 0.424 0.000 1.247 8 W HN 0.330 nan 8.180 nan 0.000 0.414 9 K N 3.033 123.354 120.400 -0.132 0.000 2.172 9 K HA 0.674 4.989 4.320 -0.009 0.000 0.276 9 K C -1.301 175.005 176.600 -0.489 0.000 1.013 9 K CA -0.130 56.066 56.287 -0.152 0.000 0.913 9 K CB 0.584 33.012 32.500 -0.120 0.000 1.055 9 K HN 0.257 nan 8.250 nan 0.000 0.461 10 F N 0.709 120.647 119.950 -0.020 0.000 2.631 10 F HA 0.582 5.103 4.527 -0.010 0.000 0.328 10 F C 1.117 176.927 175.800 0.017 0.000 1.067 10 F CA -0.535 57.448 58.000 -0.029 0.000 0.969 10 F CB 1.906 40.890 39.000 -0.027 0.000 1.332 10 F HN 0.642 nan 8.300 nan 0.000 0.490 11 G N -0.600 108.325 108.800 0.208 0.000 2.714 11 G HA2 0.281 4.235 3.960 -0.009 0.000 0.197 11 G HA3 0.281 4.235 3.960 -0.009 0.000 0.197 11 G C -0.972 174.012 174.900 0.141 0.000 1.449 11 G CA -0.484 44.693 45.100 0.129 0.000 1.065 11 G HN 0.465 nan 8.290 nan 0.000 0.575 12 D N 0.165 120.618 120.400 0.089 0.000 2.312 12 D HA 0.299 4.934 4.640 -0.009 0.000 0.248 12 D C -0.359 175.972 176.300 0.051 0.000 1.086 12 D CA -0.022 54.019 54.000 0.068 0.000 0.948 12 D CB 0.938 41.763 40.800 0.041 0.000 1.162 12 D HN 0.292 nan 8.370 nan 0.000 0.446 13 D N -0.033 120.381 120.400 0.025 0.000 2.751 13 D HA -0.156 4.478 4.640 -0.009 0.000 0.233 13 D C -0.112 176.151 176.300 -0.061 0.000 1.149 13 D CA 0.398 54.388 54.000 -0.018 0.000 0.682 13 D CB -0.864 39.932 40.800 -0.007 0.000 1.068 13 D HN 0.260 nan 8.370 nan 0.000 0.429 14 I N 0.948 121.459 120.570 -0.097 0.000 2.587 14 I HA -0.004 4.160 4.170 -0.009 0.000 0.284 14 I C 1.495 177.389 176.117 -0.370 0.000 1.134 14 I CA 0.050 61.233 61.300 -0.195 0.000 1.410 14 I CB 0.142 37.993 38.000 -0.250 0.000 1.392 14 I HN 0.094 nan 8.210 nan 0.000 0.545 15 S N 3.729 119.279 115.700 -0.251 0.000 2.632 15 S HA 0.250 4.715 4.470 -0.009 0.000 0.271 15 S C 1.351 175.748 174.600 -0.338 0.000 1.260 15 S CA -0.074 57.973 58.200 -0.254 0.000 1.010 15 S CB 1.322 64.439 63.200 -0.137 0.000 0.965 15 S HN 0.729 nan 8.310 nan 0.000 0.534 16 T N -1.183 113.201 114.554 -0.282 0.000 2.915 16 T HA -0.109 4.236 4.350 -0.009 0.000 0.269 16 T C 0.779 175.353 174.700 -0.210 0.000 1.071 16 T CA 1.554 63.495 62.100 -0.265 0.000 1.132 16 T CB -0.960 67.839 68.868 -0.116 0.000 0.878 16 T HN 0.691 nan 8.240 nan 0.000 0.479 17 D N 1.553 121.865 120.400 -0.147 0.000 2.178 17 D HA -0.044 4.590 4.640 -0.009 0.000 0.201 17 D C 2.187 178.424 176.300 -0.106 0.000 0.980 17 D CA 1.006 54.947 54.000 -0.098 0.000 0.842 17 D CB -0.149 40.612 40.800 -0.064 0.000 0.948 17 D HN 0.591 nan 8.370 nan 0.000 0.472 18 E N -0.044 120.071 120.200 -0.142 0.000 2.112 18 E HA -0.037 4.307 4.350 -0.009 0.000 0.190 18 E C 2.041 178.476 176.600 -0.275 0.000 0.979 18 E CA 0.374 56.716 56.400 -0.097 0.000 0.814 18 E CB 0.095 29.786 29.700 -0.016 0.000 0.762 18 E HN 0.338 nan 8.360 nan 0.000 0.460 19 I N 0.731 120.962 120.570 -0.565 0.000 2.163 19 I HA -0.132 4.032 4.170 -0.009 0.000 0.240 19 I C 1.023 176.801 176.117 -0.566 0.000 1.081 19 I CA 0.981 61.641 61.300 -1.067 0.000 1.353 19 I CB 0.008 37.451 38.000 -0.927 0.000 1.054 19 I HN 0.064 nan 8.210 nan 0.000 0.407 20 T N -1.158 113.220 114.554 -0.292 0.000 3.008 20 T HA 0.427 4.771 4.350 -0.009 0.000 0.328 20 T C -2.647 172.064 174.700 0.018 0.000 1.020 20 T CA -1.951 60.083 62.100 -0.111 0.000 1.043 20 T CB 1.358 70.178 68.868 -0.081 0.000 1.010 20 T HN -0.247 nan 8.240 nan 0.000 0.466 21 P HA 0.137 nan 4.420 nan 0.000 0.266 21 P C 1.428 178.766 177.300 0.063 0.000 1.193 21 P CA 0.121 63.289 63.100 0.114 0.000 0.770 21 P CB 0.330 32.141 31.700 0.184 0.000 0.836 22 G N 3.157 111.943 108.800 -0.023 0.000 2.527 22 G HA2 -0.250 3.705 3.960 -0.009 0.000 0.219 22 G HA3 -0.250 3.705 3.960 -0.009 0.000 0.219 22 G C 0.953 175.796 174.900 -0.095 0.000 1.117 22 G CA 0.231 45.305 45.100 -0.043 0.000 0.759 22 G HN 0.629 nan 8.290 nan 0.000 0.556 23 R N -1.404 118.961 120.500 -0.224 0.000 2.363 23 R HA 0.277 4.611 4.340 -0.009 0.000 0.236 23 R C 0.420 176.449 176.300 -0.452 0.000 0.966 23 R CA 0.117 56.003 56.100 -0.357 0.000 1.100 23 R CB -0.176 29.834 30.300 -0.482 0.000 1.125 23 R HN 0.355 nan 8.270 nan 0.000 0.514 24 Y N -0.051 120.233 120.300 -0.026 0.000 2.499 24 Y HA 0.143 4.687 4.550 -0.009 0.000 0.253 24 Y C 1.241 177.125 175.900 -0.027 0.000 1.105 24 Y CA -0.686 57.399 58.100 -0.026 0.000 1.240 24 Y CB 0.268 38.709 38.460 -0.031 0.000 1.289 24 Y HN 0.301 nan 8.280 nan 0.000 0.534 25 N N -0.041 118.720 118.700 0.102 0.000 2.309 25 N HA -0.098 4.637 4.740 -0.009 0.000 0.182 25 N C 0.325 175.856 175.510 0.036 0.000 1.018 25 N CA 0.702 53.784 53.050 0.053 0.000 0.876 25 N CB -0.259 38.242 38.487 0.023 0.000 0.972 25 N HN -0.032 nan 8.380 nan 0.000 0.434 26 L N 1.714 122.955 121.223 0.030 0.000 2.583 26 L HA 0.207 4.541 4.340 -0.009 0.000 0.280 26 L C 0.209 177.094 176.870 0.026 0.000 1.261 26 L CA 0.994 55.845 54.840 0.019 0.000 1.164 26 L CB -1.983 40.081 42.059 0.008 0.000 1.402 26 L HN 0.446 nan 8.230 nan 0.000 0.443 27 T N 1.720 116.286 114.554 0.020 0.000 3.128 27 T HA 0.233 4.577 4.350 -0.009 0.000 0.363 27 T C 0.055 174.759 174.700 0.005 0.000 1.610 27 T CA -0.781 61.328 62.100 0.016 0.000 1.126 27 T CB 0.962 69.845 68.868 0.025 0.000 1.416 27 T HN 0.661 nan 8.240 nan 0.000 0.480 28 K N 1.973 122.374 120.400 0.001 0.000 2.681 28 K HA 0.393 4.708 4.320 -0.009 0.000 0.211 28 K C -0.505 176.090 176.600 -0.008 0.000 1.075 28 K CA -0.632 55.652 56.287 -0.005 0.000 1.141 28 K CB 0.350 32.846 32.500 -0.006 0.000 0.896 28 K HN 0.269 nan 8.250 nan 0.000 0.470 29 D N 1.479 121.875 120.400 -0.007 0.000 2.420 29 D HA 0.242 4.876 4.640 -0.009 0.000 0.255 29 D C -2.103 174.187 176.300 -0.017 0.000 1.185 29 D CA -2.444 51.549 54.000 -0.012 0.000 0.904 29 D CB 2.054 42.849 40.800 -0.009 0.000 1.102 29 D HN -0.123 nan 8.370 nan 0.000 0.534 30 P HA -0.137 nan 4.420 nan 0.000 0.217 30 P C 0.967 178.247 177.300 -0.033 0.000 1.148 30 P CA 1.178 64.261 63.100 -0.028 0.000 0.828 30 P CB 0.384 32.065 31.700 -0.031 0.000 0.783 31 K N -0.422 119.959 120.400 -0.031 0.000 2.103 31 K HA -0.161 4.154 4.320 -0.009 0.000 0.207 31 K C 1.885 178.460 176.600 -0.042 0.000 1.048 31 K CA 1.066 57.332 56.287 -0.035 0.000 0.930 31 K CB -0.350 32.133 32.500 -0.028 0.000 0.716 31 K HN 0.168 nan 8.250 nan 0.000 0.444 32 E N 1.075 121.253 120.200 -0.037 0.000 2.106 32 E HA -0.112 4.233 4.350 -0.009 0.000 0.192 32 E C 2.116 178.666 176.600 -0.082 0.000 0.984 32 E CA 0.886 57.259 56.400 -0.045 0.000 0.806 32 E CB -0.197 29.493 29.700 -0.017 0.000 0.750 32 E HN 0.321 nan 8.360 nan 0.000 0.458 33 L N 0.511 121.692 121.223 -0.069 0.000 2.056 33 L HA -0.126 4.208 4.340 -0.009 0.000 0.207 33 L C 2.547 179.351 176.870 -0.109 0.000 1.078 33 L CA 1.072 55.855 54.840 -0.095 0.000 0.749 33 L CB -0.642 41.384 42.059 -0.055 0.000 0.901 33 L HN 0.052 nan 8.230 nan 0.000 0.433 34 A N 0.475 123.252 122.820 -0.072 0.000 1.948 34 A HA -0.259 4.056 4.320 -0.009 0.000 0.220 34 A C 2.288 179.833 177.584 -0.065 0.000 1.177 34 A CA 1.933 53.938 52.037 -0.054 0.000 0.636 34 A CB -0.428 18.543 19.000 -0.049 0.000 0.815 34 A HN 0.381 nan 8.150 nan 0.000 0.449 35 K N -0.776 119.569 120.400 -0.092 0.000 2.283 35 K HA -0.082 4.232 4.320 -0.009 0.000 0.202 35 K C 1.090 177.608 176.600 -0.136 0.000 1.048 35 K CA 1.493 57.721 56.287 -0.098 0.000 0.948 35 K CB -0.249 32.193 32.500 -0.096 0.000 0.742 35 K HN 0.768 nan 8.250 nan 0.000 0.458 36 I N -2.961 117.467 120.570 -0.237 0.000 3.974 36 I HA 0.264 4.429 4.170 -0.009 0.000 0.334 36 I C 0.165 176.159 176.117 -0.206 0.000 1.437 36 I CA -0.788 60.303 61.300 -0.347 0.000 1.113 36 I CB 0.243 37.664 38.000 -0.965 0.000 1.063 36 I HN -0.229 nan 8.210 nan 0.000 0.400 37 A N 0.732 123.500 122.820 -0.087 0.000 2.548 37 A HA 0.369 4.684 4.320 -0.009 0.000 0.247 37 A C 0.335 177.941 177.584 0.037 0.000 1.067 37 A CA 0.048 52.037 52.037 -0.081 0.000 0.757 37 A CB -0.946 18.117 19.000 0.105 0.000 0.996 37 A HN 0.439 nan 8.150 nan 0.000 0.504 38 F N 0.188 120.054 119.950 -0.139 0.000 3.069 38 F HA -0.267 4.254 4.527 -0.009 0.000 0.285 38 F C 1.313 177.112 175.800 -0.002 0.000 0.827 38 F CA 0.874 58.791 58.000 -0.139 0.000 1.108 38 F CB -2.123 36.681 39.000 -0.326 0.000 1.252 38 F HN 0.673 nan 8.300 nan 0.000 0.483 39 I N 0.181 120.830 120.570 0.133 0.000 2.194 39 I HA -0.331 3.834 4.170 -0.009 0.000 0.246 39 I C 2.054 178.254 176.117 0.138 0.000 1.093 39 I CA 2.329 63.699 61.300 0.117 0.000 1.355 39 I CB -0.051 37.974 38.000 0.042 0.000 1.046 39 I HN 0.357 nan 8.210 nan 0.000 0.413 40 E N -0.487 119.797 120.200 0.140 0.000 2.318 40 E HA -0.095 4.249 4.350 -0.009 0.000 0.193 40 E C 2.021 178.699 176.600 0.129 0.000 0.998 40 E CA 1.141 57.616 56.400 0.124 0.000 0.859 40 E CB 0.267 30.031 29.700 0.106 0.000 0.812 40 E HN 0.616 nan 8.360 nan 0.000 0.492 41 V N -1.263 118.755 119.914 0.173 0.000 3.125 41 V HA 0.222 4.337 4.120 -0.009 0.000 0.249 41 V C 1.057 177.247 176.094 0.161 0.000 1.113 41 V CA 0.200 62.602 62.300 0.170 0.000 1.106 41 V CB 0.100 32.058 31.823 0.224 0.000 0.768 41 V HN -0.019 nan 8.190 nan 0.000 0.468 42 R N 1.320 121.939 120.500 0.199 0.000 2.984 42 R HA 0.373 4.708 4.340 -0.009 0.000 0.252 42 R C -2.182 174.254 176.300 0.227 0.000 1.842 42 R CA -1.023 55.190 56.100 0.189 0.000 1.389 42 R CB 1.563 31.969 30.300 0.177 0.000 1.454 42 R HN 0.210 nan 8.270 nan 0.000 0.578 43 P HA -0.211 nan 4.420 nan 0.000 0.218 43 P C 0.259 177.654 177.300 0.157 0.000 1.146 43 P CA 1.373 64.565 63.100 0.153 0.000 0.813 43 P CB 0.266 32.034 31.700 0.113 0.000 0.778 44 D N -1.394 119.118 120.400 0.188 0.000 2.349 44 D HA -0.113 4.522 4.640 -0.009 0.000 0.215 44 D C 1.852 178.243 176.300 0.153 0.000 1.016 44 D CA -0.188 53.920 54.000 0.180 0.000 0.870 44 D CB -0.940 39.988 40.800 0.214 0.000 0.917 44 D HN 0.121 nan 8.370 nan 0.000 0.524 45 F N 2.543 122.472 119.950 -0.034 0.000 2.046 45 F HA -0.117 4.405 4.527 -0.009 0.000 0.297 45 F C 2.542 178.124 175.800 -0.364 0.000 1.123 45 F CA 2.295 60.049 58.000 -0.410 0.000 1.199 45 F CB -0.428 38.451 39.000 -0.203 0.000 0.972 45 F HN 0.038 nan 8.300 nan 0.000 0.474 46 A N 0.313 123.147 122.820 0.024 0.000 1.917 46 A HA -0.275 4.040 4.320 -0.009 0.000 0.219 46 A C 2.173 179.643 177.584 -0.190 0.000 1.182 46 A CA 2.201 54.177 52.037 -0.101 0.000 0.633 46 A CB -0.839 18.186 19.000 0.041 0.000 0.819 46 A HN 0.492 nan 8.150 nan 0.000 0.448 47 R N -0.035 120.401 120.500 -0.107 0.000 2.119 47 R HA 0.026 4.360 4.340 -0.009 0.000 0.222 47 R C 1.192 177.449 176.300 -0.073 0.000 1.088 47 R CA 1.772 57.830 56.100 -0.069 0.000 0.984 47 R CB -0.437 29.856 30.300 -0.011 0.000 0.884 47 R HN 0.490 nan 8.270 nan 0.000 0.447 48 N N -0.435 118.213 118.700 -0.086 0.000 2.392 48 N HA 0.042 4.777 4.740 -0.009 0.000 0.177 48 N C -0.384 175.141 175.510 0.025 0.000 1.066 48 N CA 0.227 53.303 53.050 0.044 0.000 0.895 48 N CB 0.280 38.937 38.487 0.283 0.000 0.988 48 N HN -0.028 nan 8.380 nan 0.000 0.457 49 V N 2.054 121.738 119.914 -0.384 0.000 2.763 49 V HA 0.012 4.127 4.120 -0.009 0.000 0.306 49 V C 0.694 176.703 176.094 -0.141 0.000 1.059 49 V CA 0.348 62.392 62.300 -0.427 0.000 1.138 49 V CB 0.552 31.745 31.823 -1.050 0.000 0.940 49 V HN 0.132 nan 8.190 nan 0.000 0.489 50 R N 4.278 124.779 120.500 0.001 0.000 2.740 50 R HA 0.425 4.760 4.340 -0.009 0.000 0.282 50 R C -2.699 173.612 176.300 0.018 0.000 0.969 50 R CA -2.039 54.069 56.100 0.012 0.000 0.918 50 R CB 1.983 32.316 30.300 0.055 0.000 1.175 50 R HN 0.412 nan 8.270 nan 0.000 0.464 51 P HA -0.050 nan 4.420 nan 0.000 0.264 51 P C 0.476 177.807 177.300 0.051 0.000 1.183 51 P CA 1.254 64.362 63.100 0.013 0.000 0.763 51 P CB 0.592 32.294 31.700 0.003 0.000 0.807 52 G N 1.789 110.632 108.800 0.071 0.000 2.254 52 G HA2 -0.183 3.772 3.960 -0.009 0.000 0.225 52 G HA3 -0.183 3.772 3.960 -0.009 0.000 0.225 52 G C 0.089 175.089 174.900 0.166 0.000 1.003 52 G CA -0.292 44.877 45.100 0.116 0.000 0.622 52 G HN 0.496 nan 8.290 nan 0.000 0.507 53 D N 0.038 120.543 120.400 0.174 0.000 2.368 53 D HA 0.469 5.104 4.640 -0.009 0.000 0.240 53 D C 0.372 176.854 176.300 0.303 0.000 1.169 53 D CA 0.546 54.709 54.000 0.272 0.000 0.906 53 D CB 1.973 43.011 40.800 0.398 0.000 1.187 53 D HN 0.640 nan 8.370 nan 0.000 0.435 54 V N 1.139 121.275 119.914 0.370 0.000 2.735 54 V HA 0.378 4.493 4.120 -0.009 0.000 0.310 54 V C -0.851 175.490 176.094 0.411 0.000 1.061 54 V CA -0.650 61.868 62.300 0.364 0.000 0.913 54 V CB 2.059 34.081 31.823 0.332 0.000 1.005 54 V HN 0.232 nan 8.190 nan 0.000 0.428 55 V N 7.104 127.226 119.914 0.347 0.000 2.406 55 V HA 0.461 4.576 4.120 -0.009 0.000 0.272 55 V C -0.104 176.080 176.094 0.149 0.000 1.043 55 V CA -0.147 62.351 62.300 0.330 0.000 0.915 55 V CB 1.472 33.404 31.823 0.182 0.000 0.988 55 V HN 0.698 nan 8.190 nan 0.000 0.466 56 V N 4.590 124.613 119.914 0.183 0.000 2.540 56 V HA 0.941 5.056 4.120 -0.009 0.000 0.302 56 V C 0.219 176.366 176.094 0.088 0.000 1.035 56 V CA -0.202 62.135 62.300 0.062 0.000 0.873 56 V CB 1.533 33.385 31.823 0.049 0.000 0.992 56 V HN 1.037 nan 8.190 nan 0.000 0.428 57 A N 3.029 125.847 122.820 -0.004 0.000 2.552 57 A HA 0.985 5.300 4.320 -0.009 0.000 0.288 57 A C 0.280 177.895 177.584 0.050 0.000 1.193 57 A CA 0.002 52.092 52.037 0.088 0.000 0.713 57 A CB 1.333 20.431 19.000 0.164 0.000 1.305 57 A HN 0.992 nan 8.150 nan 0.000 0.424 58 G N -0.312 108.543 108.800 0.091 0.000 2.975 58 G HA2 0.466 4.421 3.960 -0.009 0.000 0.159 58 G HA3 0.466 4.421 3.960 -0.009 0.000 0.159 58 G C 0.193 175.107 174.900 0.023 0.000 1.525 58 G CA 0.065 45.197 45.100 0.053 0.000 1.075 58 G HN 1.017 nan 8.290 nan 0.000 0.574 59 K N -0.233 120.182 120.400 0.025 0.000 2.107 59 K HA 0.222 4.537 4.320 -0.009 0.000 0.251 59 K C -0.293 176.319 176.600 0.020 0.000 1.012 59 K CA -0.217 56.074 56.287 0.006 0.000 0.920 59 K CB 0.487 32.995 32.500 0.013 0.000 1.033 59 K HN 0.355 nan 8.250 nan 0.000 0.478 60 N N 0.330 119.038 118.700 0.013 0.000 2.725 60 N HA -0.229 4.505 4.740 -0.009 0.000 0.251 60 N C -1.118 174.409 175.510 0.028 0.000 1.031 60 N CA 0.745 53.815 53.050 0.034 0.000 0.720 60 N CB -1.290 37.208 38.487 0.019 0.000 0.930 60 N HN 0.599 nan 8.380 nan 0.000 0.543 61 F N 0.990 120.875 119.950 -0.109 0.000 2.504 61 F HA 0.401 4.923 4.527 -0.009 0.000 0.369 61 F C 1.501 177.232 175.800 -0.114 0.000 1.082 61 F CA 1.069 58.991 58.000 -0.130 0.000 1.216 61 F CB 0.474 39.362 39.000 -0.186 0.000 1.108 61 F HN 0.330 nan 8.300 nan 0.000 0.554 62 G N 6.117 114.307 108.800 -1.017 0.000 2.142 62 G HA2 -0.245 3.710 3.960 -0.009 0.000 0.225 62 G HA3 -0.245 3.710 3.960 -0.009 0.000 0.225 62 G C 0.091 174.856 174.900 -0.226 0.000 1.015 62 G CA -0.001 44.606 45.100 -0.822 0.000 0.716 62 G HN 0.984 nan 8.290 nan 0.000 0.508 63 I N -2.020 118.441 120.570 -0.181 0.000 3.322 63 I HA 0.762 4.926 4.170 -0.009 0.000 0.296 63 I C 1.443 177.515 176.117 -0.075 0.000 1.101 63 I CA -0.096 61.168 61.300 -0.059 0.000 1.166 63 I CB 0.774 38.751 38.000 -0.040 0.000 1.475 63 I HN 1.567 nan 8.210 nan 0.000 0.665 64 G N 1.248 110.028 108.800 -0.034 0.000 2.481 64 G HA2 -0.230 3.725 3.960 -0.009 0.000 0.230 64 G HA3 -0.230 3.725 3.960 -0.009 0.000 0.230 64 G C -0.089 174.801 174.900 -0.017 0.000 1.210 64 G CA -0.014 45.065 45.100 -0.035 0.000 0.936 64 G HN 1.144 nan 8.290 nan 0.000 0.583 65 S N -0.205 115.480 115.700 -0.024 0.000 2.561 65 S HA 0.340 4.804 4.470 -0.009 0.000 0.294 65 S C 1.566 176.171 174.600 0.009 0.000 1.294 65 S CA 1.029 59.223 58.200 -0.011 0.000 1.055 65 S CB 0.567 63.755 63.200 -0.020 0.000 0.819 65 S HN 1.433 nan 8.310 nan 0.000 0.503 66 S N 3.663 119.372 115.700 0.014 0.000 2.593 66 S HA 0.134 4.599 4.470 -0.009 0.000 0.217 66 S C 0.688 175.299 174.600 0.019 0.000 0.966 66 S CA -0.084 58.132 58.200 0.026 0.000 0.914 66 S CB -0.065 63.147 63.200 0.019 0.000 0.776 66 S HN 0.631 nan 8.310 nan 0.000 0.523 67 R N 1.836 122.342 120.500 0.011 0.000 2.638 67 R HA 0.013 4.347 4.340 -0.009 0.000 0.268 67 R C 0.775 177.081 176.300 0.010 0.000 1.006 67 R CA 0.370 56.473 56.100 0.004 0.000 1.088 67 R CB 0.243 30.542 30.300 -0.002 0.000 0.950 67 R HN 0.456 nan 8.270 nan 0.000 0.419 68 E N 0.945 121.142 120.200 -0.005 0.000 2.427 68 E HA -0.119 4.225 4.350 -0.009 0.000 0.196 68 E C 1.725 178.319 176.600 -0.010 0.000 1.028 68 E CA 0.928 57.318 56.400 -0.018 0.000 0.864 68 E CB 0.153 29.830 29.700 -0.038 0.000 0.813 68 E HN 0.677 nan 8.360 nan 0.000 0.514 69 S N 1.546 117.242 115.700 -0.006 0.000 2.392 69 S HA -0.266 4.199 4.470 -0.009 0.000 0.232 69 S C 2.239 176.831 174.600 -0.014 0.000 1.041 69 S CA 1.069 59.263 58.200 -0.010 0.000 1.026 69 S CB -0.324 62.874 63.200 -0.003 0.000 0.845 69 S HN 0.314 nan 8.310 nan 0.000 0.465 70 A N 2.515 125.337 122.820 0.003 0.000 1.851 70 A HA 0.224 4.539 4.320 -0.009 0.000 0.216 70 A C 2.652 180.298 177.584 0.103 0.000 1.195 70 A CA 2.156 54.195 52.037 0.004 0.000 0.622 70 A CB -1.663 17.355 19.000 0.030 0.000 0.831 70 A HN 1.010 nan 8.150 nan 0.000 0.444 71 A N -0.546 122.371 122.820 0.161 0.000 1.933 71 A HA -0.040 4.274 4.320 -0.009 0.000 0.218 71 A C 2.189 179.772 177.584 -0.002 0.000 1.175 71 A CA 1.509 53.590 52.037 0.073 0.000 0.628 71 A CB -0.614 18.291 19.000 -0.159 0.000 0.814 71 A HN 0.484 nan 8.150 nan 0.000 0.444 72 L N -0.932 120.278 121.223 -0.021 0.000 2.046 72 L HA -0.212 4.123 4.340 -0.009 0.000 0.208 72 L C 3.106 179.960 176.870 -0.026 0.000 1.077 72 L CA 1.064 55.883 54.840 -0.034 0.000 0.747 72 L CB -0.515 41.524 42.059 -0.033 0.000 0.896 72 L HN 0.462 nan 8.230 nan 0.000 0.432 73 A N 0.056 122.864 122.820 -0.021 0.000 1.898 73 A HA -0.148 4.166 4.320 -0.009 0.000 0.216 73 A C 2.226 179.817 177.584 0.012 0.000 1.181 73 A CA 1.290 53.312 52.037 -0.024 0.000 0.620 73 A CB -0.614 18.349 19.000 -0.061 0.000 0.819 73 A HN 0.342 nan 8.150 nan 0.000 0.442 74 L N -0.658 120.591 121.223 0.043 0.000 2.017 74 L HA -0.191 4.143 4.340 -0.009 0.000 0.208 74 L C 2.659 179.547 176.870 0.030 0.000 1.073 74 L CA 1.972 56.868 54.840 0.093 0.000 0.745 74 L CB -0.470 41.680 42.059 0.151 0.000 0.894 74 L HN 0.465 nan 8.230 nan 0.000 0.432 75 K N 0.495 120.888 120.400 -0.011 0.000 2.097 75 K HA -0.178 4.137 4.320 -0.009 0.000 0.206 75 K C 2.111 178.685 176.600 -0.043 0.000 1.049 75 K CA 1.310 57.567 56.287 -0.050 0.000 0.933 75 K CB -0.066 32.388 32.500 -0.076 0.000 0.717 75 K HN 0.264 nan 8.250 nan 0.000 0.442 76 A N 0.824 123.624 122.820 -0.034 0.000 1.972 76 A HA -0.103 4.211 4.320 -0.009 0.000 0.219 76 A C 1.838 179.398 177.584 -0.040 0.000 1.169 76 A CA 0.954 52.969 52.037 -0.037 0.000 0.635 76 A CB -0.320 18.659 19.000 -0.036 0.000 0.810 76 A HN 0.285 nan 8.150 nan 0.000 0.446 77 L N -1.215 119.987 121.223 -0.036 0.000 2.478 77 L HA 0.147 4.481 4.340 -0.009 0.000 0.223 77 L C 1.831 178.666 176.870 -0.060 0.000 1.140 77 L CA 1.346 56.150 54.840 -0.061 0.000 0.842 77 L CB -1.035 40.981 42.059 -0.071 0.000 0.953 77 L HN 0.708 nan 8.230 nan 0.000 0.452 78 G N -0.863 107.912 108.800 -0.042 0.000 2.141 78 G HA2 -0.235 3.720 3.960 -0.009 0.000 0.242 78 G HA3 -0.235 3.720 3.960 -0.009 0.000 0.242 78 G C 0.510 175.397 174.900 -0.022 0.000 0.982 78 G CA -0.090 44.988 45.100 -0.036 0.000 0.662 78 G HN 0.147 nan 8.290 nan 0.000 0.527 79 I N 1.334 121.898 120.570 -0.010 0.000 2.741 79 I HA 0.161 4.325 4.170 -0.009 0.000 0.288 79 I C 2.063 178.162 176.117 -0.031 0.000 1.192 79 I CA 1.041 62.361 61.300 0.033 0.000 1.426 79 I CB 0.492 38.550 38.000 0.098 0.000 1.367 79 I HN 0.322 nan 8.210 nan 0.000 0.563 80 A N 5.642 128.471 122.820 0.015 0.000 1.972 80 A HA 0.190 4.505 4.320 -0.009 0.000 0.219 80 A C 1.141 178.373 177.584 -0.588 0.000 1.169 80 A CA 1.537 53.519 52.037 -0.092 0.000 0.635 80 A CB -0.305 18.859 19.000 0.273 0.000 0.810 80 A HN 0.988 nan 8.150 nan 0.000 0.446 81 G N -3.567 104.984 108.800 -0.416 0.000 2.317 81 G HA2 0.433 4.388 3.960 -0.009 0.000 0.293 81 G HA3 0.433 4.388 3.960 -0.009 0.000 0.293 81 G C -1.654 173.209 174.900 -0.061 0.000 1.287 81 G CA -0.023 44.647 45.100 -0.715 0.000 0.850 81 G HN 0.609 nan 8.290 nan 0.000 0.515 82 V N 0.629 120.580 119.914 0.063 0.000 2.588 82 V HA 0.616 4.731 4.120 -0.009 0.000 0.304 82 V C -0.241 176.082 176.094 0.382 0.000 1.042 82 V CA -0.558 61.863 62.300 0.201 0.000 0.877 82 V CB 1.569 33.493 31.823 0.170 0.000 0.996 82 V HN 0.641 nan 8.190 nan 0.000 0.425 83 I N 4.025 124.711 120.570 0.194 0.000 2.362 83 I HA 0.839 5.003 4.170 -0.009 0.000 0.289 83 I C 0.165 176.253 176.117 -0.047 0.000 0.994 83 I CA -0.329 61.006 61.300 0.059 0.000 1.158 83 I CB 1.679 39.515 38.000 -0.272 0.000 1.315 83 I HN 0.753 nan 8.210 nan 0.000 0.451 84 A N 4.818 127.582 122.820 -0.094 0.000 2.566 84 A HA 0.511 4.825 4.320 -0.009 0.000 0.292 84 A C 0.302 177.779 177.584 -0.178 0.000 1.112 84 A CA -0.570 51.291 52.037 -0.293 0.000 0.707 84 A CB 1.432 19.976 19.000 -0.760 0.000 1.302 84 A HN 0.740 nan 8.150 nan 0.000 0.409 85 E N 0.083 120.219 120.200 -0.107 0.000 2.208 85 E HA 0.037 4.381 4.350 -0.009 0.000 0.193 85 E C 0.345 176.912 176.600 -0.055 0.000 0.988 85 E CA 1.354 57.744 56.400 -0.016 0.000 0.828 85 E CB 0.027 29.734 29.700 0.011 0.000 0.763 85 E HN 0.736 nan 8.360 nan 0.000 0.478 86 S N -0.736 114.852 115.700 -0.187 0.000 2.567 86 S HA 0.520 4.984 4.470 -0.009 0.000 0.270 86 S C -1.117 173.334 174.600 -0.247 0.000 1.152 86 S CA -1.017 57.117 58.200 -0.111 0.000 0.835 86 S CB 0.810 64.016 63.200 0.010 0.000 1.115 86 S HN 0.029 nan 8.310 nan 0.000 0.459 87 F N 0.616 120.701 119.950 0.226 0.000 2.561 87 F HA 0.738 5.260 4.527 -0.007 0.000 0.321 87 F C 1.156 177.088 175.800 0.220 0.000 1.065 87 F CA -0.349 57.837 58.000 0.310 0.000 0.934 87 F CB 1.901 41.193 39.000 0.486 0.000 1.215 87 F HN 1.007 nan 8.300 nan 0.000 0.471 88 G N 1.646 110.700 108.800 0.424 0.000 2.441 88 G HA2 0.109 4.063 3.960 -0.009 0.000 0.243 88 G HA3 0.109 4.063 3.960 -0.009 0.000 0.243 88 G C 0.854 175.943 174.900 0.315 0.000 1.281 88 G CA -0.367 44.890 45.100 0.262 0.000 0.854 88 G HN 0.778 nan 8.290 nan 0.000 0.560 89 R N 1.552 122.164 120.500 0.186 0.000 2.096 89 R HA -0.144 4.190 4.340 -0.009 0.000 0.240 89 R C 2.264 178.667 176.300 0.173 0.000 1.139 89 R CA 1.232 57.414 56.100 0.136 0.000 0.952 89 R CB -0.121 30.218 30.300 0.066 0.000 0.854 89 R HN 0.588 nan 8.270 nan 0.000 0.436 90 I N 0.028 120.691 120.570 0.155 0.000 2.315 90 I HA -0.232 3.932 4.170 -0.009 0.000 0.248 90 I C 2.265 178.468 176.117 0.142 0.000 1.117 90 I CA 0.865 62.239 61.300 0.123 0.000 1.404 90 I CB -1.367 36.688 38.000 0.092 0.000 1.071 90 I HN 0.090 nan 8.210 nan 0.000 0.419 91 F N 1.280 121.289 119.950 0.099 0.000 2.134 91 F HA -0.281 4.240 4.527 -0.009 0.000 0.299 91 F C 2.744 178.596 175.800 0.086 0.000 1.097 91 F CA 1.342 59.396 58.000 0.090 0.000 1.264 91 F CB -0.692 38.394 39.000 0.142 0.000 1.001 91 F HN 0.044 nan 8.300 nan 0.000 0.479 92 Y N 1.193 121.474 120.300 -0.032 0.000 2.097 92 Y HA -0.293 4.252 4.550 -0.010 0.000 0.282 92 Y C 2.872 178.610 175.900 -0.270 0.000 1.152 92 Y CA 2.520 60.489 58.100 -0.218 0.000 1.136 92 Y CB -0.662 37.777 38.460 -0.035 0.000 0.975 92 Y HN 0.089 nan 8.280 nan 0.000 0.498 93 R N 0.231 120.785 120.500 0.089 0.000 2.083 93 R HA -0.205 4.130 4.340 -0.009 0.000 0.237 93 R C 1.967 178.158 176.300 -0.182 0.000 1.137 93 R CA 1.986 58.079 56.100 -0.012 0.000 0.951 93 R CB -0.389 29.942 30.300 0.051 0.000 0.851 93 R HN 0.361 nan 8.270 nan 0.000 0.434 94 N N 0.512 119.080 118.700 -0.220 0.000 2.166 94 N HA -0.142 4.592 4.740 -0.009 0.000 0.186 94 N C 1.578 176.840 175.510 -0.413 0.000 1.019 94 N CA 1.469 54.356 53.050 -0.271 0.000 0.856 94 N CB -0.394 37.958 38.487 -0.225 0.000 0.993 94 N HN 0.366 nan 8.380 nan 0.000 0.426 95 A N 1.483 123.901 122.820 -0.669 0.000 1.883 95 A HA -0.120 4.194 4.320 -0.009 0.000 0.217 95 A C 2.087 179.382 177.584 -0.482 0.000 1.186 95 A CA 1.030 52.655 52.037 -0.687 0.000 0.624 95 A CB -0.453 18.006 19.000 -0.902 0.000 0.822 95 A HN 0.101 nan 8.150 nan 0.000 0.444 96 I N 0.732 121.010 120.570 -0.487 0.000 2.142 96 I HA -0.247 3.918 4.170 -0.009 0.000 0.240 96 I C 2.020 177.957 176.117 -0.299 0.000 1.078 96 I CA 1.680 62.739 61.300 -0.402 0.000 1.343 96 I CB -2.073 35.694 38.000 -0.388 0.000 1.046 96 I HN 0.440 nan 8.210 nan 0.000 0.405 97 N N 0.454 119.004 118.700 -0.248 0.000 2.223 97 N HA -0.151 4.583 4.740 -0.009 0.000 0.185 97 N C 1.696 177.108 175.510 -0.162 0.000 1.016 97 N CA 0.775 53.717 53.050 -0.179 0.000 0.863 97 N CB 0.090 38.497 38.487 -0.133 0.000 0.983 97 N HN 0.203 nan 8.380 nan 0.000 0.429 98 I N -0.407 120.049 120.570 -0.190 0.000 2.500 98 I HA 0.028 4.192 4.170 -0.009 0.000 0.252 98 I C 1.384 177.402 176.117 -0.164 0.000 1.142 98 I CA 0.986 62.190 61.300 -0.160 0.000 1.451 98 I CB -1.080 36.818 38.000 -0.169 0.000 1.093 98 I HN 0.234 nan 8.210 nan 0.000 0.430 99 G N 1.825 110.498 108.800 -0.212 0.000 2.455 99 G HA2 -0.130 3.825 3.960 -0.009 0.000 0.169 99 G HA3 -0.130 3.825 3.960 -0.009 0.000 0.169 99 G C -0.222 174.535 174.900 -0.238 0.000 1.074 99 G CA -0.518 44.457 45.100 -0.209 0.000 0.796 99 G HN 0.215 nan 8.290 nan 0.000 0.489 100 I N 1.412 121.805 120.570 -0.296 0.000 2.447 100 I HA 0.398 4.562 4.170 -0.009 0.000 0.287 100 I C -2.057 173.815 176.117 -0.407 0.000 1.023 100 I CA -2.558 58.540 61.300 -0.336 0.000 1.083 100 I CB 2.878 40.712 38.000 -0.276 0.000 1.245 100 I HN -0.018 nan 8.210 nan 0.000 0.434 101 P HA 0.366 nan 4.420 nan 0.000 0.274 101 P C -1.244 175.842 177.300 -0.356 0.000 1.231 101 P CA -0.197 62.642 63.100 -0.435 0.000 0.790 101 P CB 1.356 32.754 31.700 -0.504 0.000 0.951 102 L N 1.428 122.604 121.223 -0.078 0.000 2.388 102 L HA 0.571 4.906 4.340 -0.009 0.000 0.264 102 L C -0.104 176.985 176.870 0.364 0.000 0.998 102 L CA -0.947 53.946 54.840 0.089 0.000 0.817 102 L CB 2.068 43.920 42.059 -0.346 0.000 1.338 102 L HN 0.224 nan 8.230 nan 0.000 0.414 103 L N 2.787 124.308 121.223 0.497 0.000 2.381 103 L HA 0.596 4.930 4.340 -0.009 0.000 0.268 103 L C -1.223 175.928 176.870 0.469 0.000 0.997 103 L CA -0.722 54.343 54.840 0.376 0.000 0.818 103 L CB 2.633 44.742 42.059 0.083 0.000 1.310 103 L HN 0.375 nan 8.230 nan 0.000 0.416 104 L N 1.908 123.411 121.223 0.466 0.000 2.333 104 L HA 0.958 5.292 4.340 -0.009 0.000 0.280 104 L C -0.121 177.014 176.870 0.441 0.000 1.004 104 L CA 0.296 55.395 54.840 0.433 0.000 0.820 104 L CB 1.667 43.958 42.059 0.387 0.000 1.247 104 L HN 0.704 nan 8.230 nan 0.000 0.416 105 G N 2.792 111.834 108.800 0.403 0.000 2.321 105 G HA2 0.157 4.111 3.960 -0.009 0.000 0.298 105 G HA3 0.157 4.111 3.960 -0.009 0.000 0.298 105 G C -1.741 173.293 174.900 0.223 0.000 1.385 105 G CA -1.118 44.130 45.100 0.247 0.000 0.856 105 G HN 0.319 nan 8.290 nan 0.000 0.584 106 K N 0.799 121.211 120.400 0.021 0.000 2.451 106 K HA 0.315 4.630 4.320 -0.009 0.000 0.280 106 K C 1.325 178.033 176.600 0.181 0.000 1.020 106 K CA 0.684 57.002 56.287 0.051 0.000 1.008 106 K CB 0.994 33.474 32.500 -0.033 0.000 0.917 106 K HN 0.793 nan 8.250 nan 0.000 0.478 107 T N -1.524 113.136 114.554 0.177 0.000 3.044 107 T HA 0.113 4.458 4.350 -0.009 0.000 0.260 107 T C 0.958 175.724 174.700 0.109 0.000 1.019 107 T CA -0.308 61.913 62.100 0.202 0.000 0.921 107 T CB 0.149 69.104 68.868 0.145 0.000 1.053 107 T HN 0.473 nan 8.240 nan 0.000 0.533 108 E N 1.587 121.828 120.200 0.068 0.000 2.219 108 E HA -0.071 4.273 4.350 -0.009 0.000 0.198 108 E C 2.237 178.858 176.600 0.034 0.000 0.998 108 E CA 1.087 57.509 56.400 0.037 0.000 0.818 108 E CB -0.412 29.299 29.700 0.019 0.000 0.741 108 E HN 0.690 nan 8.360 nan 0.000 0.477 109 G N 0.691 109.521 108.800 0.051 0.000 2.598 109 G HA2 -0.043 3.911 3.960 -0.009 0.000 0.215 109 G HA3 -0.043 3.911 3.960 -0.009 0.000 0.215 109 G C 0.577 175.506 174.900 0.050 0.000 1.131 109 G CA 0.057 45.183 45.100 0.044 0.000 0.785 109 G HN 0.015 nan 8.290 nan 0.000 0.539 110 L N 1.130 122.392 121.223 0.064 0.000 2.282 110 L HA 0.478 4.812 4.340 -0.009 0.000 0.288 110 L C -0.384 176.487 176.870 0.000 0.000 1.033 110 L CA -0.897 53.965 54.840 0.036 0.000 0.807 110 L CB 1.792 43.879 42.059 0.047 0.000 1.209 110 L HN -0.151 nan 8.230 nan 0.000 0.423 111 K N 1.373 121.756 120.400 -0.028 0.000 2.208 111 K HA 0.306 4.621 4.320 -0.009 0.000 0.247 111 K C -1.029 175.511 176.600 -0.099 0.000 0.953 111 K CA -1.005 55.247 56.287 -0.058 0.000 0.837 111 K CB 1.946 34.412 32.500 -0.058 0.000 1.131 111 K HN 0.448 nan 8.250 nan 0.000 0.431 112 D N -0.318 120.000 120.400 -0.136 0.000 2.533 112 D HA 0.193 4.827 4.640 -0.009 0.000 0.236 112 D C 1.097 177.251 176.300 -0.242 0.000 1.137 112 D CA 2.283 56.154 54.000 -0.216 0.000 0.867 112 D CB 0.307 40.966 40.800 -0.236 0.000 1.170 112 D HN 0.680 nan 8.370 nan 0.000 0.474 113 G N 2.903 111.499 108.800 -0.340 0.000 2.217 113 G HA2 -0.261 3.694 3.960 -0.009 0.000 0.246 113 G HA3 -0.261 3.694 3.960 -0.009 0.000 0.246 113 G C 0.075 174.862 174.900 -0.189 0.000 0.990 113 G CA 0.084 45.005 45.100 -0.299 0.000 0.627 113 G HN 0.623 nan 8.290 nan 0.000 0.522 114 D N 0.580 120.895 120.400 -0.143 0.000 2.414 114 D HA 0.420 5.055 4.640 -0.009 0.000 0.242 114 D C 0.438 176.694 176.300 -0.074 0.000 1.129 114 D CA -0.076 53.872 54.000 -0.087 0.000 0.885 114 D CB 0.993 41.758 40.800 -0.058 0.000 1.198 114 D HN 0.072 nan 8.370 nan 0.000 0.437 115 L N 2.826 124.018 121.223 -0.052 0.000 2.276 115 L HA 0.335 4.669 4.340 -0.009 0.000 0.286 115 L C -0.167 176.691 176.870 -0.019 0.000 1.061 115 L CA -0.629 54.192 54.840 -0.032 0.000 0.807 115 L CB 1.049 43.093 42.059 -0.026 0.000 1.177 115 L HN 0.187 nan 8.230 nan 0.000 0.429 116 V N 0.399 120.307 119.914 -0.009 0.000 2.925 116 V HA 0.733 4.848 4.120 -0.009 0.000 0.311 116 V C -0.210 175.875 176.094 -0.015 0.000 1.104 116 V CA -0.516 61.774 62.300 -0.018 0.000 0.954 116 V CB 1.957 33.759 31.823 -0.035 0.000 1.022 116 V HN 0.662 nan 8.190 nan 0.000 0.427 117 T N 3.220 117.753 114.554 -0.034 0.000 2.770 117 T HA 0.665 5.009 4.350 -0.009 0.000 0.283 117 T C -0.464 174.171 174.700 -0.108 0.000 0.988 117 T CA -0.273 61.805 62.100 -0.037 0.000 0.957 117 T CB 1.282 70.137 68.868 -0.021 0.000 0.930 117 T HN 0.737 nan 8.240 nan 0.000 0.443 118 V N 4.590 124.399 119.914 -0.176 0.000 2.459 118 V HA 0.470 4.585 4.120 -0.009 0.000 0.295 118 V C 0.111 175.924 176.094 -0.468 0.000 1.029 118 V CA -1.094 60.940 62.300 -0.444 0.000 0.874 118 V CB 1.757 33.060 31.823 -0.866 0.000 0.985 118 V HN 0.739 nan 8.190 nan 0.000 0.438 119 N N 3.273 121.739 118.700 -0.390 0.000 2.527 119 N HA 0.183 4.917 4.740 -0.009 0.000 0.236 119 N C 0.336 175.684 175.510 -0.269 0.000 0.999 119 N CA -0.428 52.493 53.050 -0.215 0.000 0.935 119 N CB 0.843 39.279 38.487 -0.085 0.000 1.132 119 N HN 0.708 nan 8.380 nan 0.000 0.511 120 W N 2.042 123.352 121.300 0.016 0.000 2.525 120 W HA 0.021 4.677 4.660 -0.007 0.000 0.259 120 W C 1.710 178.240 176.519 0.020 0.000 1.253 120 W CA 0.137 57.488 57.345 0.011 0.000 1.262 120 W CB 0.330 29.784 29.460 -0.010 0.000 1.122 120 W HN 0.571 nan 8.180 nan 0.000 0.607 121 E N -0.773 119.525 120.200 0.164 0.000 2.086 121 E HA -0.126 4.218 4.350 -0.009 0.000 0.190 121 E C 2.217 178.867 176.600 0.083 0.000 0.975 121 E CA 1.748 58.217 56.400 0.116 0.000 0.813 121 E CB -0.282 29.472 29.700 0.089 0.000 0.768 121 E HN 0.253 nan 8.360 nan 0.000 0.457 122 T N -3.454 111.131 114.554 0.052 0.000 3.037 122 T HA 0.237 4.581 4.350 -0.009 0.000 0.251 122 T C 1.585 176.314 174.700 0.049 0.000 1.079 122 T CA 0.517 62.643 62.100 0.044 0.000 1.067 122 T CB 0.722 69.605 68.868 0.024 0.000 0.948 122 T HN 0.266 nan 8.240 nan 0.000 0.496 123 G N 1.351 110.170 108.800 0.030 0.000 2.157 123 G HA2 -0.259 3.696 3.960 -0.009 0.000 0.248 123 G HA3 -0.259 3.696 3.960 -0.009 0.000 0.248 123 G C -0.174 174.771 174.900 0.075 0.000 0.979 123 G CA 0.194 45.335 45.100 0.069 0.000 0.650 123 G HN 0.842 nan 8.290 nan 0.000 0.529 124 E N 0.485 120.685 120.200 0.001 0.000 2.223 124 E HA 0.467 4.811 4.350 -0.009 0.000 0.282 124 E C -0.245 176.328 176.600 -0.045 0.000 1.046 124 E CA -0.477 55.927 56.400 0.006 0.000 0.857 124 E CB 0.835 30.529 29.700 -0.010 0.000 1.055 124 E HN 0.111 nan 8.360 nan 0.000 0.409 125 V N 6.278 126.210 119.914 0.030 0.000 2.384 125 V HA 0.348 4.462 4.120 -0.009 0.000 0.287 125 V C -0.124 175.974 176.094 0.007 0.000 1.020 125 V CA -0.648 61.638 62.300 -0.024 0.000 0.850 125 V CB 1.477 33.318 31.823 0.031 0.000 0.987 125 V HN 0.676 nan 8.190 nan 0.000 0.436 126 R N 3.887 124.371 120.500 -0.028 0.000 2.229 126 R HA 0.461 4.796 4.340 -0.009 0.000 0.332 126 R C -0.332 175.961 176.300 -0.011 0.000 0.989 126 R CA -0.631 55.461 56.100 -0.013 0.000 0.842 126 R CB 1.295 31.584 30.300 -0.018 0.000 1.119 126 R HN 0.375 nan 8.270 nan 0.000 0.456 127 K N 3.097 123.497 120.400 -0.001 0.000 2.464 127 K HA 0.264 4.579 4.320 -0.009 0.000 0.252 127 K C 0.315 176.912 176.600 -0.006 0.000 1.000 127 K CA 0.281 56.566 56.287 -0.004 0.000 0.951 127 K CB 1.279 33.783 32.500 0.006 0.000 1.183 127 K HN 0.790 nan 8.250 nan 0.000 0.445 128 G N 4.570 113.364 108.800 -0.010 0.000 2.561 128 G HA2 -0.358 3.597 3.960 -0.009 0.000 0.289 128 G HA3 -0.358 3.597 3.960 -0.009 0.000 0.289 128 G C 0.059 174.954 174.900 -0.008 0.000 1.169 128 G CA 0.607 45.702 45.100 -0.010 0.000 0.980 128 G HN 0.718 nan 8.290 nan 0.000 0.550 129 D N 1.155 121.550 120.400 -0.007 0.000 2.424 129 D HA 0.268 4.902 4.640 -0.009 0.000 0.220 129 D C 0.600 176.896 176.300 -0.006 0.000 1.150 129 D CA 0.708 54.704 54.000 -0.006 0.000 0.831 129 D CB 0.241 41.037 40.800 -0.006 0.000 0.981 129 D HN 0.771 nan 8.370 nan 0.000 0.500 130 E N 0.559 120.756 120.200 -0.005 0.000 2.231 130 E HA 0.469 4.813 4.350 -0.009 0.000 0.277 130 E C -0.741 175.860 176.600 0.001 0.000 0.999 130 E CA -0.725 55.673 56.400 -0.003 0.000 0.827 130 E CB 1.193 30.892 29.700 -0.002 0.000 1.101 130 E HN 0.085 nan 8.360 nan 0.000 0.393 131 I N 4.854 125.423 120.570 -0.001 0.000 2.418 131 I HA 0.242 4.407 4.170 -0.009 0.000 0.287 131 I C -1.132 174.986 176.117 0.002 0.000 1.008 131 I CA -0.881 60.421 61.300 0.003 0.000 1.104 131 I CB 1.176 39.174 38.000 -0.004 0.000 1.264 131 I HN 0.387 nan 8.210 nan 0.000 0.438 132 L N 6.688 127.932 121.223 0.036 0.000 2.329 132 L HA 0.558 4.893 4.340 -0.009 0.000 0.279 132 L C -0.328 176.553 176.870 0.018 0.000 1.014 132 L CA -0.387 54.461 54.840 0.014 0.000 0.814 132 L CB 1.584 43.733 42.059 0.150 0.000 1.257 132 L HN 0.499 nan 8.230 nan 0.000 0.424 133 M N 2.993 122.487 119.600 -0.176 0.000 2.364 133 M HA 0.656 5.130 4.480 -0.009 0.000 0.334 133 M C -1.292 174.790 176.300 -0.363 0.000 1.107 133 M CA -0.034 55.195 55.300 -0.117 0.000 0.988 133 M CB 1.185 33.732 32.600 -0.088 0.000 1.673 133 M HN 0.244 nan 8.290 nan 0.000 0.441 134 F N 0.211 120.155 119.950 -0.009 0.000 2.620 134 F HA 0.447 4.973 4.527 -0.002 0.000 0.320 134 F C 0.094 175.921 175.800 0.045 0.000 1.069 134 F CA -0.975 57.038 58.000 0.022 0.000 0.953 134 F CB 1.324 40.338 39.000 0.024 0.000 1.322 134 F HN 0.452 nan 8.300 nan 0.000 0.479 135 E N 4.443 124.802 120.200 0.265 0.000 2.180 135 E HA 0.239 4.583 4.350 -0.009 0.000 0.283 135 E C -2.552 174.191 176.600 0.238 0.000 1.061 135 E CA -1.791 54.730 56.400 0.203 0.000 0.861 135 E CB 0.872 30.682 29.700 0.183 0.000 1.056 135 E HN 0.162 nan 8.360 nan 0.000 0.407 136 P HA 0.180 nan 4.420 nan 0.000 0.281 136 P C -0.299 177.109 177.300 0.179 0.000 1.281 136 P CA -0.556 62.660 63.100 0.193 0.000 0.811 136 P CB 1.092 32.883 31.700 0.153 0.000 1.154 137 L N 0.229 121.546 121.223 0.156 0.000 2.467 137 L HA 0.137 4.472 4.340 -0.009 0.000 0.270 137 L C 1.514 178.449 176.870 0.109 0.000 1.205 137 L CA -0.255 54.656 54.840 0.117 0.000 0.828 137 L CB -0.202 41.865 42.059 0.014 0.000 1.101 137 L HN 0.499 nan 8.230 nan 0.000 0.479 138 E N 0.473 120.744 120.200 0.119 0.000 2.392 138 E HA 0.006 4.351 4.350 -0.009 0.000 0.259 138 E C -0.230 176.431 176.600 0.102 0.000 1.108 138 E CA -0.730 55.738 56.400 0.114 0.000 0.916 138 E CB 0.659 30.435 29.700 0.127 0.000 0.989 138 E HN 0.465 nan 8.360 nan 0.000 0.432 139 D N 0.624 121.085 120.400 0.103 0.000 2.149 139 D HA -0.232 4.403 4.640 -0.009 0.000 0.194 139 D C 1.209 177.569 176.300 0.100 0.000 1.001 139 D CA 1.247 55.304 54.000 0.094 0.000 0.849 139 D CB -0.333 40.526 40.800 0.098 0.000 0.939 139 D HN 0.544 nan 8.370 nan 0.000 0.449 140 F N 0.746 120.691 119.950 -0.007 0.000 2.095 140 F HA -0.175 4.346 4.527 -0.010 0.000 0.298 140 F C 1.964 177.697 175.800 -0.112 0.000 1.104 140 F CA 1.039 59.015 58.000 -0.040 0.000 1.232 140 F CB -0.297 38.685 39.000 -0.031 0.000 0.987 140 F HN -0.108 nan 8.300 nan 0.000 0.475 141 L N 0.009 121.176 121.223 -0.093 0.000 2.093 141 L HA -0.174 4.161 4.340 -0.009 0.000 0.208 141 L C 2.407 179.117 176.870 -0.267 0.000 1.085 141 L CA 1.375 56.065 54.840 -0.249 0.000 0.755 141 L CB -1.106 40.898 42.059 -0.093 0.000 0.904 141 L HN 0.180 nan 8.230 nan 0.000 0.435 142 L N -0.848 120.290 121.223 -0.141 0.000 2.131 142 L HA -0.201 4.134 4.340 -0.009 0.000 0.210 142 L C 2.559 179.347 176.870 -0.138 0.000 1.092 142 L CA 0.833 55.609 54.840 -0.107 0.000 0.759 142 L CB -0.279 41.771 42.059 -0.014 0.000 0.903 142 L HN 0.299 nan 8.230 nan 0.000 0.435 143 E N 0.900 120.995 120.200 -0.175 0.000 2.072 143 E HA -0.184 4.160 4.350 -0.009 0.000 0.191 143 E C 2.060 178.530 176.600 -0.217 0.000 0.985 143 E CA 1.282 57.597 56.400 -0.141 0.000 0.801 143 E CB -0.145 29.502 29.700 -0.089 0.000 0.750 143 E HN 0.407 nan 8.360 nan 0.000 0.452 144 I N -0.400 119.872 120.570 -0.497 0.000 2.226 144 I HA -0.255 3.910 4.170 -0.009 0.000 0.245 144 I C 2.181 178.136 176.117 -0.269 0.000 1.100 144 I CA 0.780 61.755 61.300 -0.541 0.000 1.374 144 I CB -0.200 37.343 38.000 -0.762 0.000 1.057 144 I HN 0.049 nan 8.210 nan 0.000 0.413 145 V N 0.737 120.495 119.914 -0.260 0.000 2.307 145 V HA -0.282 3.833 4.120 -0.009 0.000 0.245 145 V C 2.630 178.635 176.094 -0.147 0.000 1.045 145 V CA 1.951 64.124 62.300 -0.211 0.000 1.024 145 V CB -0.739 30.946 31.823 -0.231 0.000 0.651 145 V HN 0.413 nan 8.190 nan 0.000 0.449 146 R N 0.175 120.606 120.500 -0.114 0.000 2.105 146 R HA -0.208 4.127 4.340 -0.009 0.000 0.239 146 R C 2.037 178.310 176.300 -0.044 0.000 1.135 146 R CA 1.949 58.010 56.100 -0.066 0.000 0.967 146 R CB -0.178 30.101 30.300 -0.035 0.000 0.861 146 R HN 0.605 nan 8.270 nan 0.000 0.442 147 E N -1.419 118.764 120.200 -0.028 0.000 2.502 147 E HA 0.029 4.373 4.350 -0.009 0.000 0.194 147 E C 0.528 177.117 176.600 -0.017 0.000 1.062 147 E CA 0.478 56.880 56.400 0.005 0.000 0.867 147 E CB 0.507 30.258 29.700 0.084 0.000 0.888 147 E HN 0.677 nan 8.360 nan 0.000 0.510 148 G N 0.341 109.109 108.800 -0.054 0.000 2.138 148 G HA2 -0.093 3.862 3.960 -0.009 0.000 0.193 148 G HA3 -0.093 3.862 3.960 -0.009 0.000 0.193 148 G C 0.410 175.266 174.900 -0.074 0.000 0.998 148 G CA -0.222 44.839 45.100 -0.064 0.000 0.668 148 G HN 0.687 nan 8.290 nan 0.000 0.516 149 G N -1.524 107.220 108.800 -0.093 0.000 2.497 149 G HA2 0.187 4.141 3.960 -0.009 0.000 0.686 149 G HA3 0.187 4.141 3.960 -0.009 0.000 0.686 149 G C 0.685 175.547 174.900 -0.064 0.000 1.288 149 G CA -0.062 44.973 45.100 -0.109 0.000 0.899 149 G HN 1.209 nan 8.290 nan 0.000 0.608 150 I N 0.246 120.766 120.570 -0.083 0.000 2.286 150 I HA -0.086 4.079 4.170 -0.009 0.000 0.248 150 I C 2.628 178.784 176.117 0.065 0.000 1.115 150 I CA 1.452 62.739 61.300 -0.022 0.000 1.392 150 I CB -0.214 37.754 38.000 -0.054 0.000 1.065 150 I HN 0.524 nan 8.210 nan 0.000 0.418 151 L N 0.113 121.347 121.223 0.018 0.000 2.005 151 L HA -0.216 4.118 4.340 -0.009 0.000 0.207 151 L C 2.401 179.284 176.870 0.022 0.000 1.072 151 L CA 1.629 56.480 54.840 0.018 0.000 0.744 151 L CB -0.734 41.322 42.059 -0.006 0.000 0.895 151 L HN 0.235 nan 8.230 nan 0.000 0.433 152 E N -0.836 119.374 120.200 0.016 0.000 2.150 152 E HA -0.260 4.084 4.350 -0.009 0.000 0.193 152 E C 1.973 178.587 176.600 0.023 0.000 0.985 152 E CA 1.217 57.621 56.400 0.006 0.000 0.814 152 E CB -0.171 29.526 29.700 -0.004 0.000 0.752 152 E HN 0.412 nan 8.360 nan 0.000 0.466 153 Y N 1.277 121.533 120.300 -0.073 0.000 2.145 153 Y HA -0.246 4.299 4.550 -0.008 0.000 0.286 153 Y C 2.014 177.883 175.900 -0.052 0.000 1.145 153 Y CA 1.331 59.383 58.100 -0.080 0.000 1.148 153 Y CB -0.080 38.306 38.460 -0.123 0.000 0.981 153 Y HN -0.020 nan 8.280 nan 0.000 0.507 154 I N 0.732 121.293 120.570 -0.016 0.000 2.179 154 I HA -0.289 3.876 4.170 -0.009 0.000 0.242 154 I C 2.626 178.672 176.117 -0.117 0.000 1.088 154 I CA 1.757 63.009 61.300 -0.079 0.000 1.357 154 I CB -1.034 36.990 38.000 0.040 0.000 1.051 154 I HN 0.325 nan 8.210 nan 0.000 0.409 155 R N 0.989 121.445 120.500 -0.073 0.000 2.091 155 R HA -0.171 4.164 4.340 -0.009 0.000 0.238 155 R C 2.313 178.557 176.300 -0.093 0.000 1.136 155 R CA 1.521 57.582 56.100 -0.065 0.000 0.959 155 R CB -0.069 30.206 30.300 -0.042 0.000 0.856 155 R HN 0.304 nan 8.270 nan 0.000 0.437 156 R N -0.386 120.037 120.500 -0.128 0.000 2.200 156 R HA 0.068 4.403 4.340 -0.009 0.000 0.208 156 R C 0.647 176.839 176.300 -0.179 0.000 1.033 156 R CA 0.623 56.643 56.100 -0.134 0.000 1.000 156 R CB 0.200 30.426 30.300 -0.123 0.000 0.906 156 R HN 0.111 nan 8.270 nan 0.000 0.462 157 R N 1.086 121.418 120.500 -0.281 0.000 3.472 157 R HA 0.212 4.547 4.340 -0.009 0.000 0.322 157 R C 0.548 176.742 176.300 -0.177 0.000 1.330 157 R CA 0.164 56.096 56.100 -0.280 0.000 1.387 157 R CB 0.898 30.881 30.300 -0.528 0.000 1.446 157 R HN 0.221 nan 8.270 nan 0.000 0.628 158 G N 2.493 111.226 108.800 -0.113 0.000 2.678 158 G HA2 -0.449 3.506 3.960 -0.009 0.000 0.362 158 G HA3 -0.449 3.506 3.960 -0.009 0.000 0.362 158 G C 0.359 175.227 174.900 -0.053 0.000 1.169 158 G CA 1.075 46.134 45.100 -0.068 0.000 0.933 158 G HN 0.654 nan 8.290 nan 0.000 0.587 159 D N -0.935 119.446 120.400 -0.031 0.000 2.997 159 D HA -0.172 4.463 4.640 -0.009 0.000 0.226 159 D C 1.285 177.582 176.300 -0.005 0.000 1.189 159 D CA 1.285 55.279 54.000 -0.009 0.000 0.834 159 D CB -1.077 39.726 40.800 0.005 0.000 1.105 159 D HN 0.526 nan 8.370 nan 0.000 0.415 160 L N 0.220 121.435 121.223 -0.013 0.000 2.930 160 L HA 0.097 4.431 4.340 -0.009 0.000 0.250 160 L C 0.154 177.021 176.870 -0.004 0.000 1.320 160 L CA 0.061 54.896 54.840 -0.009 0.000 1.163 160 L CB -0.065 41.985 42.059 -0.015 0.000 1.542 160 L HN 0.102 nan 8.230 nan 0.000 0.428 161 C N 0.652 119.952 119.300 0.000 0.000 2.432 161 C HA 0.454 4.909 4.460 -0.009 0.000 0.334 161 C C 0.660 175.653 174.990 0.005 0.000 1.155 161 C CA -1.370 57.649 59.018 0.001 0.000 1.335 161 C CB 0.574 28.314 27.740 0.000 0.000 1.964 161 C HN 0.418 nan 8.230 nan 0.000 0.444 162 I N 0.000 120.573 120.570 0.005 0.000 2.984 162 I HA 0.000 4.165 4.170 -0.009 0.000 0.288 162 I CA 0.000 61.304 61.300 0.007 0.000 1.566 162 I CB 0.000 38.004 38.000 0.006 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494