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 3d5d_1_N DATA FIRST_RESID 25 DATA SEQUENCE KTYVPKQVEP RWVLIDAEGK TLGRLATKIA TLLRGKHRPD WTPNVAMGDF DATA SEQUENCE VVVVNADKIR VTGKKLEQKI YTRYSGYPGG LKKIPLEKML ATHPERVLEH DATA SEQUENCE AVKGMLPKGP LGRRLFKRLK VYAGPDHPHQ AQRPEKL 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 25 K HA 0.000 nan 4.320 nan 0.000 0.191 25 K C 0.000 176.616 176.600 0.027 0.000 0.988 25 K CA 0.000 56.295 56.287 0.013 0.000 0.838 25 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 26 T N 1.688 116.259 114.554 0.027 0.000 2.934 26 T HA -0.142 4.208 4.350 0.000 0.000 0.321 26 T C 0.050 174.790 174.700 0.067 0.000 1.080 26 T CA 0.331 62.463 62.100 0.053 0.000 1.132 26 T CB -0.065 68.826 68.868 0.039 0.000 1.039 26 T HN 0.365 nan 8.240 nan 0.000 0.543 27 Y N 2.688 122.982 120.300 -0.011 0.000 2.811 27 Y HA 0.195 4.745 4.550 0.000 0.000 0.334 27 Y C -0.147 175.736 175.900 -0.028 0.000 1.247 27 Y CA -0.248 57.843 58.100 -0.015 0.000 1.526 27 Y CB 0.251 38.705 38.460 -0.011 0.000 1.284 27 Y HN 0.323 nan 8.280 nan 0.000 0.586 28 V N 9.669 129.109 119.914 -0.790 0.000 2.257 28 V HA 0.244 4.364 4.120 0.000 0.000 0.269 28 V C -1.851 173.648 176.094 -0.992 0.000 1.040 28 V CA -1.698 60.202 62.300 -0.666 0.000 0.813 28 V CB 0.248 31.868 31.823 -0.337 0.000 1.065 28 V HN 0.738 nan 8.190 nan 0.000 0.457 29 P HA 0.264 nan 4.420 nan 0.000 0.270 29 P C -0.405 176.754 177.300 -0.234 0.000 1.227 29 P CA -0.025 62.795 63.100 -0.467 0.000 0.788 29 P CB 1.571 33.195 31.700 -0.126 0.000 0.926 30 K N -0.480 119.873 120.400 -0.078 0.000 2.047 30 K HA 0.243 4.563 4.320 0.000 0.000 0.244 30 K C -0.058 176.533 176.600 -0.015 0.000 1.048 30 K CA -0.853 55.404 56.287 -0.052 0.000 0.871 30 K CB 0.542 33.024 32.500 -0.030 0.000 1.445 30 K HN 0.339 nan 8.250 nan 0.000 0.514 31 Q N 1.654 121.450 119.800 -0.006 0.000 2.247 31 Q HA 0.102 4.442 4.340 0.000 0.000 0.288 31 Q C -0.555 175.460 176.000 0.026 0.000 1.079 31 Q CA 0.390 56.197 55.803 0.007 0.000 0.932 31 Q CB 0.366 29.110 28.738 0.010 0.000 1.133 31 Q HN 0.221 nan 8.270 nan 0.000 0.377 32 V N 2.303 122.237 119.914 0.032 0.000 2.628 32 V HA 0.187 4.308 4.120 0.000 0.000 0.306 32 V C 0.064 176.192 176.094 0.056 0.000 1.045 32 V CA -0.955 61.373 62.300 0.046 0.000 0.905 32 V CB 2.148 34.001 31.823 0.049 0.000 0.997 32 V HN 0.641 nan 8.190 nan 0.000 0.436 33 E N 5.931 126.167 120.200 0.059 0.000 2.360 33 E HA 0.263 4.613 4.350 0.000 0.000 0.269 33 E C -2.270 174.376 176.600 0.077 0.000 1.022 33 E CA -1.613 54.826 56.400 0.066 0.000 0.887 33 E CB 0.734 30.473 29.700 0.066 0.000 0.990 33 E HN 0.436 nan 8.360 nan 0.000 0.426 34 P HA -0.026 nan 4.420 nan 0.000 0.259 34 P C -0.788 176.520 177.300 0.014 0.000 1.211 34 P CA 0.265 63.371 63.100 0.009 0.000 0.810 34 P CB 0.175 31.670 31.700 -0.342 0.000 0.815 35 R N 4.279 124.829 120.500 0.083 0.000 2.248 35 R HA 0.155 4.495 4.340 0.000 0.000 0.337 35 R C -0.462 175.926 176.300 0.147 0.000 1.106 35 R CA -0.543 55.647 56.100 0.149 0.000 0.959 35 R CB 0.069 30.458 30.300 0.147 0.000 1.075 35 R HN 0.314 nan 8.270 nan 0.000 0.480 36 W N 3.411 124.753 121.300 0.071 0.000 2.093 36 W HA 0.307 4.967 4.660 0.000 0.000 0.352 36 W C -0.114 176.432 176.519 0.045 0.000 1.294 36 W CA -0.093 57.299 57.345 0.078 0.000 1.290 36 W CB 0.652 30.110 29.460 -0.003 0.000 1.149 36 W HN 0.116 nan 8.180 nan 0.000 0.606 37 V N 3.322 123.396 119.914 0.267 0.000 2.888 37 V HA 0.359 4.479 4.120 0.000 0.000 0.309 37 V C -1.101 175.043 176.094 0.084 0.000 1.114 37 V CA -1.206 61.169 62.300 0.125 0.000 0.940 37 V CB 2.048 33.903 31.823 0.052 0.000 1.021 37 V HN 0.326 nan 8.190 nan 0.000 0.426 38 L N 5.378 126.621 121.223 0.033 0.000 2.316 38 L HA 0.635 4.976 4.340 0.000 0.000 0.280 38 L C -0.862 176.013 176.870 0.008 0.000 1.006 38 L CA -0.009 54.831 54.840 0.000 0.000 0.836 38 L CB 0.941 42.978 42.059 -0.036 0.000 1.221 38 L HN 0.598 nan 8.230 nan 0.000 0.418 39 I N 3.237 123.812 120.570 0.008 0.000 2.530 39 I HA 0.256 4.426 4.170 0.000 0.000 0.297 39 I C 0.130 176.255 176.117 0.013 0.000 1.011 39 I CA -0.689 60.613 61.300 0.003 0.000 1.107 39 I CB 2.296 40.288 38.000 -0.013 0.000 1.285 39 I HN 0.485 nan 8.210 nan 0.000 0.436 40 D N 3.616 124.024 120.400 0.013 0.000 2.325 40 D HA 0.506 5.146 4.640 0.000 0.000 0.262 40 D C 0.342 176.651 176.300 0.015 0.000 1.263 40 D CA 0.264 54.276 54.000 0.020 0.000 1.020 40 D CB 1.128 41.939 40.800 0.019 0.000 1.117 40 D HN 0.631 nan 8.370 nan 0.000 0.545 41 A N -0.571 122.260 122.820 0.019 0.000 2.577 41 A HA 0.108 4.428 4.320 0.000 0.000 0.195 41 A C -0.182 177.414 177.584 0.019 0.000 1.407 41 A CA 0.178 52.225 52.037 0.017 0.000 1.056 41 A CB -0.944 18.067 19.000 0.019 0.000 1.165 41 A HN 0.550 nan 8.150 nan 0.000 0.472 42 E N 0.130 120.342 120.200 0.020 0.000 2.384 42 E HA 0.419 4.769 4.350 0.000 0.000 0.266 42 E C 0.959 177.569 176.600 0.016 0.000 1.012 42 E CA 0.196 56.608 56.400 0.020 0.000 0.901 42 E CB 0.397 30.109 29.700 0.020 0.000 0.967 42 E HN 1.331 nan 8.360 nan 0.000 0.435 43 G N 3.248 112.058 108.800 0.016 0.000 2.337 43 G HA2 -0.294 3.666 3.960 0.000 0.000 0.290 43 G HA3 -0.294 3.666 3.960 0.000 0.000 0.290 43 G C -0.316 174.591 174.900 0.012 0.000 1.003 43 G CA 0.470 45.578 45.100 0.014 0.000 0.825 43 G HN 0.439 nan 8.290 nan 0.000 0.509 44 K N 0.841 121.248 120.400 0.013 0.000 2.185 44 K HA 0.404 4.724 4.320 0.000 0.000 0.269 44 K C 0.454 177.061 176.600 0.013 0.000 0.987 44 K CA -0.400 55.893 56.287 0.010 0.000 0.865 44 K CB 1.228 33.733 32.500 0.008 0.000 1.090 44 K HN 0.112 nan 8.250 nan 0.000 0.450 45 T N 3.974 118.534 114.554 0.010 0.000 2.793 45 T HA -0.027 4.323 4.350 0.000 0.000 0.289 45 T C 1.783 176.492 174.700 0.015 0.000 0.956 45 T CA -0.264 61.844 62.100 0.012 0.000 1.177 45 T CB 0.273 69.145 68.868 0.008 0.000 0.897 45 T HN 0.477 nan 8.240 nan 0.000 0.533 46 L N 4.926 126.163 121.223 0.024 0.000 2.040 46 L HA -0.212 4.128 4.340 0.000 0.000 0.228 46 L C 2.394 179.279 176.870 0.025 0.000 1.092 46 L CA 2.752 57.612 54.840 0.032 0.000 0.805 46 L CB -1.140 40.948 42.059 0.049 0.000 0.905 46 L HN 0.778 nan 8.230 nan 0.000 0.443 47 G N -1.354 107.458 108.800 0.020 0.000 2.484 47 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 47 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 47 G C 1.503 176.405 174.900 0.003 0.000 1.219 47 G CA 0.704 45.811 45.100 0.012 0.000 0.791 47 G HN 0.359 nan 8.290 nan 0.000 0.550 48 R N 0.071 120.571 120.500 0.000 0.000 2.154 48 R HA -0.110 4.230 4.340 0.000 0.000 0.248 48 R C 2.403 178.697 176.300 -0.010 0.000 1.155 48 R CA 1.204 57.301 56.100 -0.006 0.000 0.979 48 R CB -1.209 29.088 30.300 -0.004 0.000 0.869 48 R HN 0.471 nan 8.270 nan 0.000 0.452 49 L N 0.547 121.767 121.223 -0.006 0.000 1.993 49 L HA 0.047 4.387 4.340 0.000 0.000 0.206 49 L C 2.350 179.210 176.870 -0.017 0.000 1.074 49 L CA 2.145 56.978 54.840 -0.011 0.000 0.746 49 L CB -1.067 40.990 42.059 -0.004 0.000 0.896 49 L HN 0.129 nan 8.230 nan 0.000 0.435 50 A N -1.103 121.713 122.820 -0.007 0.000 1.958 50 A HA -0.285 4.035 4.320 0.000 0.000 0.221 50 A C 2.249 179.822 177.584 -0.017 0.000 1.178 50 A CA 2.609 54.642 52.037 -0.007 0.000 0.642 50 A CB -1.501 17.508 19.000 0.015 0.000 0.816 50 A HN 0.609 nan 8.150 nan 0.000 0.453 51 T N -0.196 114.348 114.554 -0.017 0.000 2.580 51 T HA -0.191 4.159 4.350 0.000 0.000 0.265 51 T C 2.071 176.746 174.700 -0.041 0.000 1.063 51 T CA 1.710 63.795 62.100 -0.026 0.000 1.170 51 T CB -0.220 68.633 68.868 -0.024 0.000 0.863 51 T HN 0.389 nan 8.240 nan 0.000 0.418 52 K N 0.681 121.054 120.400 -0.046 0.000 2.044 52 K HA -0.038 4.282 4.320 0.000 0.000 0.210 52 K C 2.302 178.856 176.600 -0.077 0.000 1.049 52 K CA 1.222 57.470 56.287 -0.065 0.000 0.927 52 K CB -0.783 31.680 32.500 -0.062 0.000 0.713 52 K HN 0.433 nan 8.250 nan 0.000 0.443 53 I N 0.750 121.281 120.570 -0.065 0.000 2.185 53 I HA -0.338 3.832 4.170 0.000 0.000 0.246 53 I C 2.452 178.526 176.117 -0.073 0.000 1.088 53 I CA 1.486 62.742 61.300 -0.073 0.000 1.347 53 I CB -0.472 37.490 38.000 -0.063 0.000 1.041 53 I HN 0.111 nan 8.210 nan 0.000 0.415 54 A N 0.489 123.276 122.820 -0.055 0.000 1.854 54 A HA -0.169 4.151 4.320 0.000 0.000 0.214 54 A C 2.385 179.932 177.584 -0.062 0.000 1.192 54 A CA 2.256 54.266 52.037 -0.046 0.000 0.611 54 A CB -1.142 17.842 19.000 -0.027 0.000 0.832 54 A HN 0.368 nan 8.150 nan 0.000 0.442 55 T N 0.438 114.948 114.554 -0.074 0.000 2.624 55 T HA -0.192 4.158 4.350 0.000 0.000 0.268 55 T C 1.606 176.262 174.700 -0.074 0.000 1.041 55 T CA 1.951 63.996 62.100 -0.092 0.000 1.159 55 T CB -0.351 68.466 68.868 -0.085 0.000 0.863 55 T HN 0.205 nan 8.240 nan 0.000 0.434 56 L N 0.320 121.485 121.223 -0.098 0.000 2.418 56 L HA 0.170 4.510 4.340 0.000 0.000 0.218 56 L C 2.128 178.982 176.870 -0.027 0.000 1.125 56 L CA 0.563 55.324 54.840 -0.132 0.000 0.835 56 L CB -0.824 41.026 42.059 -0.349 0.000 0.953 56 L HN 0.183 nan 8.230 nan 0.000 0.454 57 L N 0.492 121.684 121.223 -0.051 0.000 1.990 57 L HA -0.159 4.181 4.340 0.000 0.000 0.213 57 L C 1.537 178.406 176.870 -0.002 0.000 1.072 57 L CA 1.482 56.287 54.840 -0.058 0.000 0.755 57 L CB -0.714 41.304 42.059 -0.068 0.000 0.889 57 L HN 0.409 nan 8.230 nan 0.000 0.432 58 R N -1.207 119.319 120.500 0.043 0.000 2.560 58 R HA 0.361 4.701 4.340 0.000 0.000 0.270 58 R C 0.903 177.338 176.300 0.224 0.000 1.074 58 R CA 0.146 56.352 56.100 0.176 0.000 1.140 58 R CB -0.205 30.200 30.300 0.176 0.000 1.073 58 R HN 0.160 nan 8.270 nan 0.000 0.527 59 G N 1.021 110.108 108.800 0.478 0.000 3.318 59 G HA2 -0.127 3.833 3.960 0.000 0.000 0.230 59 G HA3 -0.127 3.833 3.960 0.000 0.000 0.230 59 G C 0.734 175.763 174.900 0.214 0.000 1.317 59 G CA -0.262 45.045 45.100 0.346 0.000 1.197 59 G HN 0.774 nan 8.290 nan 0.000 0.514 60 K N 0.595 120.853 120.400 -0.236 0.000 2.283 60 K HA -0.131 4.189 4.320 0.000 0.000 0.202 60 K C 2.127 178.587 176.600 -0.233 0.000 1.048 60 K CA 1.169 57.056 56.287 -0.668 0.000 0.948 60 K CB -0.034 32.030 32.500 -0.726 0.000 0.742 60 K HN 0.674 nan 8.250 nan 0.000 0.458 61 H N -1.362 117.635 119.070 -0.123 0.000 2.525 61 H HA 0.072 4.628 4.556 0.000 0.000 0.275 61 H C 0.308 175.636 175.328 0.000 0.000 0.984 61 H CA -0.016 55.995 56.048 -0.062 0.000 1.264 61 H CB -0.108 29.628 29.762 -0.044 0.000 1.432 61 H HN -0.059 nan 8.280 nan 0.000 0.549 62 R N 3.026 123.199 120.500 -0.544 0.000 2.234 62 R HA 0.115 4.455 4.340 0.000 0.000 0.324 62 R C -1.574 174.698 176.300 -0.046 0.000 1.054 62 R CA -1.810 54.110 56.100 -0.299 0.000 0.912 62 R CB 0.827 30.937 30.300 -0.318 0.000 1.030 62 R HN 0.095 nan 8.270 nan 0.000 0.455 63 P HA -0.135 nan 4.420 nan 0.000 0.222 63 P C -0.551 176.796 177.300 0.078 0.000 1.142 63 P CA 1.100 64.219 63.100 0.033 0.000 0.788 63 P CB 0.236 31.936 31.700 0.001 0.000 0.767 64 D N -1.179 119.267 120.400 0.077 0.000 2.538 64 D HA 0.004 4.644 4.640 0.000 0.000 0.234 64 D C 0.393 176.797 176.300 0.174 0.000 1.191 64 D CA -0.300 53.773 54.000 0.121 0.000 0.828 64 D CB -0.826 40.029 40.800 0.092 0.000 0.981 64 D HN 0.312 nan 8.370 nan 0.000 0.490 65 W N 1.399 122.702 121.300 0.005 0.000 2.148 65 W HA 0.182 4.842 4.660 0.000 0.000 0.347 65 W C -0.881 175.648 176.519 0.017 0.000 1.288 65 W CA 0.462 57.804 57.345 -0.004 0.000 1.252 65 W CB 0.712 30.165 29.460 -0.013 0.000 1.156 65 W HN -0.139 nan 8.180 nan 0.000 0.580 66 T N 6.233 119.998 114.554 -1.316 0.000 3.842 66 T HA 0.072 4.422 4.350 0.000 0.000 0.336 66 T C -1.571 172.293 174.700 -1.393 0.000 0.900 66 T CA -0.710 60.741 62.100 -1.081 0.000 1.022 66 T CB 1.789 70.359 68.868 -0.496 0.000 1.068 66 T HN 0.278 nan 8.240 nan 0.000 0.464 67 P HA -0.141 nan 4.420 nan 0.000 0.216 67 P C 1.385 178.497 177.300 -0.313 0.000 1.150 67 P CA 1.215 64.009 63.100 -0.510 0.000 0.837 67 P CB 0.299 31.954 31.700 -0.074 0.000 0.786 68 N N 0.544 119.079 118.700 -0.275 0.000 2.043 68 N HA -0.149 4.591 4.740 0.000 0.000 0.193 68 N C 1.816 177.224 175.510 -0.170 0.000 1.037 68 N CA 1.703 54.647 53.050 -0.177 0.000 0.851 68 N CB -1.260 37.134 38.487 -0.155 0.000 1.027 68 N HN -0.040 nan 8.380 nan 0.000 0.422 69 V N -0.335 119.447 119.914 -0.219 0.000 2.379 69 V HA 0.235 4.355 4.120 0.000 0.000 0.245 69 V C 0.379 176.391 176.094 -0.137 0.000 1.044 69 V CA 1.442 63.644 62.300 -0.163 0.000 1.036 69 V CB -1.461 30.261 31.823 -0.167 0.000 0.664 69 V HN 0.670 nan 8.190 nan 0.000 0.453 70 A N 0.706 123.416 122.820 -0.184 0.000 1.940 70 A HA -0.098 4.223 4.320 0.000 0.000 0.245 70 A C -0.078 177.468 177.584 -0.065 0.000 1.356 70 A CA 0.990 52.966 52.037 -0.101 0.000 0.699 70 A CB -1.983 16.984 19.000 -0.055 0.000 1.180 70 A HN 1.554 nan 8.150 nan 0.000 0.272 71 M N 0.637 120.212 119.600 -0.043 0.000 3.200 71 M HA 0.578 5.058 4.480 0.000 0.000 0.335 71 M C 0.441 176.776 176.300 0.057 0.000 1.446 71 M CA -0.503 54.798 55.300 0.002 0.000 0.691 71 M CB -0.080 32.515 32.600 -0.008 0.000 1.409 71 M HN 1.443 nan 8.290 nan 0.000 0.488 72 G N -0.166 108.659 108.800 0.041 0.000 2.634 72 G HA2 0.444 4.404 3.960 0.000 0.000 0.255 72 G HA3 0.444 4.404 3.960 0.000 0.000 0.255 72 G C -0.842 174.052 174.900 -0.010 0.000 1.205 72 G CA -0.482 44.653 45.100 0.060 0.000 0.884 72 G HN 0.448 nan 8.290 nan 0.000 0.549 73 D N -0.243 120.187 120.400 0.050 0.000 2.304 73 D HA 0.203 4.843 4.640 0.000 0.000 0.250 73 D C -0.137 176.100 176.300 -0.105 0.000 1.107 73 D CA 0.019 54.046 54.000 0.045 0.000 0.885 73 D CB 0.869 41.745 40.800 0.127 0.000 1.192 73 D HN 0.070 nan 8.370 nan 0.000 0.436 74 F N 1.580 121.297 119.950 -0.388 0.000 2.502 74 F HA 0.054 4.581 4.527 0.000 0.000 0.361 74 F C 0.577 176.242 175.800 -0.225 0.000 1.157 74 F CA -0.183 57.498 58.000 -0.532 0.000 1.096 74 F CB -0.030 38.097 39.000 -1.454 0.000 1.141 74 F HN -0.058 nan 8.300 nan 0.000 0.579 75 V N 5.336 125.207 119.914 -0.071 0.000 2.432 75 V HA 0.357 4.477 4.120 0.000 0.000 0.275 75 V C -0.078 176.019 176.094 0.005 0.000 1.043 75 V CA -0.625 61.661 62.300 -0.023 0.000 0.925 75 V CB 1.492 33.264 31.823 -0.085 0.000 0.985 75 V HN 0.335 nan 8.190 nan 0.000 0.466 76 V N 6.087 126.037 119.914 0.060 0.000 2.444 76 V HA 0.468 4.588 4.120 0.000 0.000 0.294 76 V C -0.202 175.902 176.094 0.016 0.000 1.022 76 V CA -0.563 61.770 62.300 0.056 0.000 0.850 76 V CB 1.960 33.883 31.823 0.167 0.000 0.992 76 V HN 0.588 nan 8.190 nan 0.000 0.426 77 V N 5.748 125.638 119.914 -0.040 0.000 2.547 77 V HA 0.706 4.826 4.120 0.000 0.000 0.299 77 V C -0.089 176.025 176.094 0.033 0.000 1.040 77 V CA -0.473 61.815 62.300 -0.020 0.000 0.913 77 V CB 2.019 33.807 31.823 -0.057 0.000 0.992 77 V HN 0.767 nan 8.190 nan 0.000 0.449 78 V N 0.908 120.865 119.914 0.071 0.000 3.074 78 V HA 0.655 4.775 4.120 0.000 0.000 0.314 78 V C -0.145 175.995 176.094 0.076 0.000 1.117 78 V CA -1.099 61.272 62.300 0.118 0.000 1.014 78 V CB 1.521 33.428 31.823 0.140 0.000 1.057 78 V HN 0.947 nan 8.190 nan 0.000 0.438 79 N N 0.243 118.992 118.700 0.082 0.000 2.771 79 N HA -0.168 4.572 4.740 0.000 0.000 0.249 79 N C 1.002 176.540 175.510 0.047 0.000 1.069 79 N CA 0.450 53.535 53.050 0.058 0.000 0.688 79 N CB -0.773 37.742 38.487 0.046 0.000 0.928 79 N HN 1.200 nan 8.380 nan 0.000 0.551 80 A N 1.242 124.093 122.820 0.051 0.000 1.845 80 A HA -0.232 4.088 4.320 0.000 0.000 0.215 80 A C 1.988 179.593 177.584 0.036 0.000 1.195 80 A CA 2.108 54.168 52.037 0.037 0.000 0.616 80 A CB -0.332 18.691 19.000 0.037 0.000 0.832 80 A HN 0.648 nan 8.150 nan 0.000 0.443 81 D N 0.083 120.507 120.400 0.039 0.000 2.203 81 D HA -0.220 4.420 4.640 0.000 0.000 0.199 81 D C 1.461 177.778 176.300 0.028 0.000 0.997 81 D CA 1.464 55.483 54.000 0.032 0.000 0.863 81 D CB -0.498 40.320 40.800 0.030 0.000 0.928 81 D HN 0.291 nan 8.370 nan 0.000 0.458 82 K N 0.241 120.659 120.400 0.029 0.000 2.211 82 K HA 0.004 4.324 4.320 0.000 0.000 0.204 82 K C 0.925 177.539 176.600 0.024 0.000 1.047 82 K CA -0.040 56.262 56.287 0.025 0.000 0.935 82 K CB -0.413 32.103 32.500 0.026 0.000 0.728 82 K HN 0.380 nan 8.250 nan 0.000 0.452 83 I N 2.732 123.318 120.570 0.026 0.000 2.996 83 I HA -0.203 3.967 4.170 0.000 0.000 0.311 83 I C 0.966 177.099 176.117 0.026 0.000 1.219 83 I CA 0.575 61.891 61.300 0.026 0.000 1.452 83 I CB 0.159 38.178 38.000 0.032 0.000 1.319 83 I HN -0.030 nan 8.210 nan 0.000 0.564 84 R N 4.863 125.376 120.500 0.023 0.000 2.536 84 R HA 0.729 5.069 4.340 0.000 0.000 0.279 84 R C -0.805 175.510 176.300 0.024 0.000 1.001 84 R CA -0.710 55.403 56.100 0.021 0.000 1.027 84 R CB 2.061 32.371 30.300 0.016 0.000 1.096 84 R HN 0.451 nan 8.270 nan 0.000 0.502 85 V N 0.856 120.784 119.914 0.024 0.000 3.012 85 V HA 0.389 4.509 4.120 0.000 0.000 0.307 85 V C -0.506 175.600 176.094 0.019 0.000 1.166 85 V CA -0.502 61.813 62.300 0.025 0.000 0.974 85 V CB 2.582 34.427 31.823 0.036 0.000 1.040 85 V HN 1.016 nan 8.190 nan 0.000 0.428 86 T N 2.226 116.789 114.554 0.016 0.000 2.927 86 T HA 0.816 5.166 4.350 0.000 0.000 0.281 86 T C 0.760 175.466 174.700 0.010 0.000 0.998 86 T CA 0.530 62.637 62.100 0.011 0.000 1.019 86 T CB 1.261 70.134 68.868 0.007 0.000 1.061 86 T HN 2.455 nan 8.240 nan 0.000 0.518 87 G N 2.035 110.839 108.800 0.008 0.000 2.574 87 G HA2 -0.276 3.684 3.960 0.000 0.000 0.282 87 G HA3 -0.276 3.684 3.960 0.000 0.000 0.282 87 G C 0.805 175.710 174.900 0.009 0.000 1.257 87 G CA 0.362 45.465 45.100 0.006 0.000 0.956 87 G HN 0.807 nan 8.290 nan 0.000 0.560 88 K N 0.481 120.885 120.400 0.007 0.000 2.002 88 K HA -0.082 4.238 4.320 0.000 0.000 0.209 88 K C 2.438 179.047 176.600 0.015 0.000 1.048 88 K CA 1.800 58.092 56.287 0.009 0.000 0.930 88 K CB -0.543 31.961 32.500 0.006 0.000 0.714 88 K HN 0.569 nan 8.250 nan 0.000 0.438 89 K N 0.085 120.494 120.400 0.015 0.000 2.946 89 K HA -0.275 4.045 4.320 0.000 0.000 0.256 89 K C 2.008 178.632 176.600 0.039 0.000 0.721 89 K CA 2.345 58.647 56.287 0.025 0.000 1.156 89 K CB -1.776 30.740 32.500 0.027 0.000 1.047 89 K HN 0.085 nan 8.250 nan 0.000 0.650 90 L N 1.348 122.594 121.223 0.038 0.000 2.064 90 L HA -0.230 4.110 4.340 0.000 0.000 0.216 90 L C 2.324 179.216 176.870 0.037 0.000 1.077 90 L CA 2.319 57.183 54.840 0.040 0.000 0.766 90 L CB -0.535 41.540 42.059 0.028 0.000 0.890 90 L HN 0.427 nan 8.230 nan 0.000 0.435 91 E N -1.950 118.267 120.200 0.028 0.000 2.307 91 E HA -0.084 4.266 4.350 0.000 0.000 0.195 91 E C 2.053 178.667 176.600 0.024 0.000 0.975 91 E CA 0.009 56.423 56.400 0.023 0.000 0.878 91 E CB 0.021 29.730 29.700 0.016 0.000 0.845 91 E HN 0.429 nan 8.360 nan 0.000 0.488 92 Q N 1.720 121.533 119.800 0.022 0.000 2.013 92 Q HA -0.046 4.294 4.340 0.000 0.000 0.195 92 Q C 0.562 176.573 176.000 0.017 0.000 0.974 92 Q CA 0.727 56.539 55.803 0.014 0.000 0.826 92 Q CB -0.021 28.721 28.738 0.006 0.000 0.895 92 Q HN -0.130 nan 8.270 nan 0.000 0.448 93 K N 1.139 121.552 120.400 0.022 0.000 2.548 93 K HA -0.098 4.222 4.320 0.000 0.000 0.277 93 K C -0.997 175.631 176.600 0.047 0.000 1.001 93 K CA 0.543 56.836 56.287 0.010 0.000 1.102 93 K CB -0.194 32.342 32.500 0.060 0.000 0.848 93 K HN 0.119 nan 8.250 nan 0.000 0.487 94 I N 4.887 125.440 120.570 -0.029 0.000 2.582 94 I HA 0.297 4.467 4.170 0.000 0.000 0.292 94 I C -1.036 175.048 176.117 -0.054 0.000 1.066 94 I CA -0.707 60.617 61.300 0.039 0.000 1.053 94 I CB 1.524 39.533 38.000 0.015 0.000 1.241 94 I HN 0.361 nan 8.210 nan 0.000 0.421 95 Y N 2.260 122.542 120.300 -0.031 0.000 2.420 95 Y HA 0.683 5.233 4.550 0.000 0.000 0.334 95 Y C 0.307 176.188 175.900 -0.032 0.000 1.094 95 Y CA -0.847 57.222 58.100 -0.053 0.000 1.126 95 Y CB 2.094 40.494 38.460 -0.100 0.000 1.217 95 Y HN 0.451 nan 8.280 nan 0.000 0.462 96 T N 4.484 119.095 114.554 0.095 0.000 2.770 96 T HA 0.478 4.828 4.350 0.000 0.000 0.283 96 T C -0.294 174.467 174.700 0.101 0.000 0.988 96 T CA -0.953 61.195 62.100 0.080 0.000 0.957 96 T CB 0.468 69.363 68.868 0.044 0.000 0.930 96 T HN 0.270 nan 8.240 nan 0.000 0.443 97 R N 2.895 123.464 120.500 0.114 0.000 2.415 97 R HA 0.203 4.543 4.340 0.000 0.000 0.292 97 R C -1.591 174.799 176.300 0.151 0.000 1.295 97 R CA -0.651 55.520 56.100 0.117 0.000 1.137 97 R CB 0.936 31.285 30.300 0.083 0.000 1.135 97 R HN 0.716 nan 8.270 nan 0.000 0.560 98 Y N 2.430 122.757 120.300 0.045 0.000 2.434 98 Y HA 0.190 4.740 4.550 0.000 0.000 0.341 98 Y C 0.311 176.247 175.900 0.060 0.000 0.965 98 Y CA -0.530 57.598 58.100 0.047 0.000 1.205 98 Y CB 0.785 39.265 38.460 0.034 0.000 1.121 98 Y HN 0.513 nan 8.280 nan 0.000 0.507 99 S N 2.513 117.995 115.700 -0.364 0.000 2.614 99 S HA 0.289 4.759 4.470 0.000 0.000 0.265 99 S C 1.301 175.513 174.600 -0.647 0.000 1.303 99 S CA -0.315 57.713 58.200 -0.287 0.000 1.000 99 S CB 1.364 64.525 63.200 -0.066 0.000 0.935 99 S HN 0.989 nan 8.310 nan 0.000 0.551 100 G N -0.194 108.432 108.800 -0.289 0.000 2.807 100 G HA2 0.106 4.066 3.960 0.000 0.000 0.207 100 G HA3 0.106 4.066 3.960 0.000 0.000 0.207 100 G C -0.261 174.409 174.900 -0.383 0.000 1.151 100 G CA 0.192 45.104 45.100 -0.313 0.000 0.800 100 G HN 0.640 nan 8.290 nan 0.000 0.523 101 Y N -0.116 120.006 120.300 -0.298 0.000 2.403 101 Y HA 0.403 4.953 4.550 0.000 0.000 0.323 101 Y C -1.920 173.907 175.900 -0.121 0.000 1.226 101 Y CA -2.657 55.349 58.100 -0.156 0.000 1.235 101 Y CB 1.221 39.608 38.460 -0.121 0.000 1.248 101 Y HN -0.121 nan 8.280 nan 0.000 0.489 102 P HA 0.133 nan 4.420 nan 0.000 0.265 102 P C 0.368 177.727 177.300 0.099 0.000 1.222 102 P CA 0.903 64.068 63.100 0.109 0.000 0.767 102 P CB 0.241 31.997 31.700 0.092 0.000 0.801 103 G N 2.991 111.861 108.800 0.117 0.000 2.147 103 G HA2 -0.199 3.761 3.960 0.000 0.000 0.244 103 G HA3 -0.199 3.761 3.960 0.000 0.000 0.244 103 G C 0.790 175.732 174.900 0.070 0.000 1.005 103 G CA -0.119 45.038 45.100 0.096 0.000 0.713 103 G HN 0.788 nan 8.290 nan 0.000 0.515 104 G N 0.079 108.901 108.800 0.036 0.000 3.440 104 G HA2 0.473 4.433 3.960 0.000 0.000 0.263 104 G HA3 0.473 4.433 3.960 0.000 0.000 0.263 104 G C 1.199 176.103 174.900 0.008 0.000 1.236 104 G CA 0.414 45.489 45.100 -0.042 0.000 0.927 104 G HN 1.209 nan 8.290 nan 0.000 0.530 105 L N -1.388 119.935 121.223 0.166 0.000 2.693 105 L HA 0.357 4.697 4.340 0.000 0.000 0.242 105 L C 1.130 178.081 176.870 0.135 0.000 1.157 105 L CA -0.624 54.370 54.840 0.256 0.000 0.929 105 L CB -0.702 41.498 42.059 0.236 0.000 1.103 105 L HN -0.001 nan 8.230 nan 0.000 0.430 106 K N 2.914 123.362 120.400 0.081 0.000 2.419 106 K HA -0.163 4.157 4.320 0.000 0.000 0.258 106 K C -0.100 176.540 176.600 0.066 0.000 1.089 106 K CA 0.996 57.316 56.287 0.055 0.000 1.180 106 K CB 0.175 32.693 32.500 0.031 0.000 0.778 106 K HN 0.721 nan 8.250 nan 0.000 0.492 107 K N 4.511 124.946 120.400 0.058 0.000 2.318 107 K HA 0.550 4.870 4.320 0.000 0.000 0.249 107 K C -0.698 175.935 176.600 0.056 0.000 0.942 107 K CA -0.944 55.382 56.287 0.066 0.000 0.808 107 K CB 1.462 34.000 32.500 0.062 0.000 1.189 107 K HN 0.350 nan 8.250 nan 0.000 0.428 108 I N 2.686 123.302 120.570 0.077 0.000 2.498 108 I HA 0.335 4.505 4.170 0.000 0.000 0.290 108 I C -2.280 173.899 176.117 0.103 0.000 1.032 108 I CA -2.708 58.623 61.300 0.052 0.000 1.073 108 I CB 2.408 40.405 38.000 -0.004 0.000 1.251 108 I HN 0.576 nan 8.210 nan 0.000 0.426 109 P HA 0.077 nan 4.420 nan 0.000 0.273 109 P C 0.782 178.140 177.300 0.096 0.000 1.250 109 P CA -0.309 62.847 63.100 0.093 0.000 0.793 109 P CB 1.584 33.311 31.700 0.045 0.000 1.011 110 L N 0.688 121.994 121.223 0.139 0.000 1.976 110 L HA -0.219 4.121 4.340 0.000 0.000 0.209 110 L C 2.526 179.405 176.870 0.015 0.000 1.071 110 L CA 1.843 56.760 54.840 0.127 0.000 0.746 110 L CB -0.606 41.549 42.059 0.160 0.000 0.890 110 L HN 0.383 nan 8.230 nan 0.000 0.432 111 E N -0.227 119.985 120.200 0.019 0.000 2.068 111 E HA -0.323 4.027 4.350 0.000 0.000 0.207 111 E C 2.168 178.747 176.600 -0.035 0.000 1.032 111 E CA 1.790 58.187 56.400 -0.004 0.000 0.839 111 E CB -0.147 29.554 29.700 0.001 0.000 0.758 111 E HN 0.319 nan 8.360 nan 0.000 0.457 112 K N 0.036 120.410 120.400 -0.043 0.000 2.077 112 K HA -0.213 4.107 4.320 0.000 0.000 0.213 112 K C 2.139 178.663 176.600 -0.126 0.000 1.051 112 K CA 1.389 57.631 56.287 -0.075 0.000 0.929 112 K CB -0.269 32.191 32.500 -0.068 0.000 0.715 112 K HN 0.237 nan 8.250 nan 0.000 0.451 113 M N 0.541 120.048 119.600 -0.155 0.000 2.080 113 M HA -0.156 4.324 4.480 0.000 0.000 0.260 113 M C 2.349 178.574 176.300 -0.126 0.000 1.068 113 M CA 1.437 56.617 55.300 -0.200 0.000 1.109 113 M CB -0.945 31.474 32.600 -0.301 0.000 1.342 113 M HN 0.119 nan 8.290 nan 0.000 0.405 114 L N -0.484 120.692 121.223 -0.077 0.000 2.261 114 L HA -0.176 4.164 4.340 0.000 0.000 0.216 114 L C 2.645 179.490 176.870 -0.041 0.000 1.114 114 L CA 0.870 55.688 54.840 -0.036 0.000 0.777 114 L CB -0.924 41.127 42.059 -0.014 0.000 0.910 114 L HN 0.273 nan 8.230 nan 0.000 0.440 115 A N -0.620 122.160 122.820 -0.066 0.000 1.850 115 A HA -0.107 4.213 4.320 0.000 0.000 0.212 115 A C 2.251 179.782 177.584 -0.089 0.000 1.208 115 A CA 1.639 53.639 52.037 -0.063 0.000 0.609 115 A CB -0.683 18.280 19.000 -0.062 0.000 0.860 115 A HN 0.328 nan 8.150 nan 0.000 0.448 116 T N 0.441 114.893 114.554 -0.170 0.000 2.645 116 T HA -0.097 4.253 4.350 0.000 0.000 0.233 116 T C 0.652 175.232 174.700 -0.200 0.000 1.158 116 T CA 1.495 63.434 62.100 -0.268 0.000 1.610 116 T CB -0.524 68.019 68.868 -0.543 0.000 1.059 116 T HN 0.687 nan 8.240 nan 0.000 0.395 117 H N 0.243 119.309 119.070 -0.007 0.000 2.643 117 H HA 0.484 5.040 4.556 0.000 0.000 0.259 117 H C -2.159 173.169 175.328 -0.000 0.000 1.298 117 H CA -2.707 53.346 56.048 0.008 0.000 1.301 117 H CB 0.531 30.306 29.762 0.022 0.000 1.422 117 H HN 0.272 nan 8.280 nan 0.000 0.521 118 P HA -0.288 nan 4.420 nan 0.000 0.216 118 P C 1.269 178.614 177.300 0.076 0.000 1.150 118 P CA 1.451 64.583 63.100 0.053 0.000 0.843 118 P CB 0.528 32.251 31.700 0.038 0.000 0.787 119 E N 1.013 121.266 120.200 0.088 0.000 2.147 119 E HA -0.248 4.102 4.350 0.000 0.000 0.199 119 E C 1.980 178.618 176.600 0.062 0.000 1.005 119 E CA 1.299 57.730 56.400 0.051 0.000 0.810 119 E CB -1.042 28.676 29.700 0.029 0.000 0.736 119 E HN 0.130 nan 8.360 nan 0.000 0.460 120 R N 1.050 121.622 120.500 0.121 0.000 2.113 120 R HA -0.166 4.175 4.340 0.000 0.000 0.244 120 R C 2.770 179.201 176.300 0.219 0.000 1.142 120 R CA 1.934 58.151 56.100 0.196 0.000 0.953 120 R CB -1.402 29.074 30.300 0.292 0.000 0.860 120 R HN 0.381 nan 8.270 nan 0.000 0.438 121 V N -0.969 119.016 119.914 0.119 0.000 2.313 121 V HA -0.266 3.854 4.120 0.000 0.000 0.253 121 V C 1.977 178.178 176.094 0.179 0.000 1.070 121 V CA 2.088 64.461 62.300 0.121 0.000 1.057 121 V CB -0.746 31.118 31.823 0.069 0.000 0.653 121 V HN 0.267 nan 8.190 nan 0.000 0.450 122 L N 0.099 121.392 121.223 0.116 0.000 2.162 122 L HA 0.043 4.383 4.340 0.000 0.000 0.205 122 L C 2.667 179.593 176.870 0.092 0.000 1.086 122 L CA 2.049 56.939 54.840 0.085 0.000 0.778 122 L CB -0.775 41.300 42.059 0.027 0.000 0.928 122 L HN 0.523 nan 8.230 nan 0.000 0.446 123 E N -0.634 119.616 120.200 0.084 0.000 2.013 123 E HA -0.281 4.069 4.350 0.000 0.000 0.202 123 E C 1.974 178.691 176.600 0.196 0.000 1.018 123 E CA 1.579 58.033 56.400 0.089 0.000 0.834 123 E CB -0.355 29.384 29.700 0.065 0.000 0.770 123 E HN 0.538 nan 8.360 nan 0.000 0.459 124 H N 0.106 119.299 119.070 0.205 0.000 2.431 124 H HA -0.152 4.404 4.556 0.000 0.000 0.297 124 H C 2.051 177.476 175.328 0.161 0.000 1.115 124 H CA 1.231 57.393 56.048 0.191 0.000 1.277 124 H CB -0.183 29.722 29.762 0.239 0.000 1.372 124 H HN 0.236 nan 8.280 nan 0.000 0.516 125 A N 0.691 123.668 122.820 0.261 0.000 1.824 125 A HA -0.125 4.195 4.320 0.000 0.000 0.215 125 A C 2.856 180.512 177.584 0.120 0.000 1.209 125 A CA 1.705 53.838 52.037 0.160 0.000 0.614 125 A CB -1.051 18.024 19.000 0.126 0.000 0.852 125 A HN 0.184 nan 8.150 nan 0.000 0.447 126 V N 0.628 120.605 119.914 0.105 0.000 2.278 126 V HA -0.358 3.762 4.120 0.000 0.000 0.251 126 V C 2.572 178.753 176.094 0.145 0.000 1.062 126 V CA 2.655 65.006 62.300 0.085 0.000 1.038 126 V CB -0.832 31.009 31.823 0.031 0.000 0.646 126 V HN 0.694 nan 8.190 nan 0.000 0.447 127 K N 0.183 120.732 120.400 0.249 0.000 2.034 127 K HA -0.238 4.082 4.320 0.000 0.000 0.214 127 K C 2.012 178.659 176.600 0.078 0.000 1.051 127 K CA 2.034 58.448 56.287 0.211 0.000 0.931 127 K CB -0.725 31.815 32.500 0.067 0.000 0.715 127 K HN 0.547 nan 8.250 nan 0.000 0.446 128 G N -0.150 108.698 108.800 0.080 0.000 2.625 128 G HA2 -0.154 3.806 3.960 0.000 0.000 0.214 128 G HA3 -0.154 3.806 3.960 0.000 0.000 0.214 128 G C 1.176 176.098 174.900 0.035 0.000 1.132 128 G CA 0.419 45.549 45.100 0.049 0.000 0.782 128 G HN 0.281 nan 8.290 nan 0.000 0.538 129 M N -0.572 119.054 119.600 0.044 0.000 2.514 129 M HA 0.329 4.809 4.480 0.000 0.000 0.258 129 M C 0.153 176.467 176.300 0.024 0.000 1.159 129 M CA -0.115 55.200 55.300 0.026 0.000 1.116 129 M CB 0.413 33.026 32.600 0.020 0.000 1.333 129 M HN -0.029 nan 8.290 nan 0.000 0.487 130 L N 2.073 123.322 121.223 0.043 0.000 2.461 130 L HA 0.139 4.479 4.340 0.000 0.000 0.272 130 L C -1.782 175.107 176.870 0.030 0.000 1.197 130 L CA -1.486 53.380 54.840 0.043 0.000 0.836 130 L CB -0.644 41.462 42.059 0.078 0.000 1.105 130 L HN -0.029 nan 8.230 nan 0.000 0.477 131 P HA -0.051 nan 4.420 nan 0.000 0.265 131 P C -0.083 177.227 177.300 0.017 0.000 1.187 131 P CA -0.135 62.983 63.100 0.030 0.000 0.766 131 P CB 0.319 32.049 31.700 0.051 0.000 0.820 132 K N 1.509 121.914 120.400 0.009 0.000 2.442 132 K HA -0.022 4.298 4.320 0.000 0.000 0.198 132 K C 1.111 177.708 176.600 -0.004 0.000 1.044 132 K CA 0.439 56.724 56.287 -0.004 0.000 0.948 132 K CB -0.701 31.797 32.500 -0.004 0.000 0.762 132 K HN 0.492 nan 8.250 nan 0.000 0.472 133 G N 2.335 111.139 108.800 0.007 0.000 2.544 133 G HA2 0.118 4.078 3.960 0.000 0.000 0.242 133 G HA3 0.118 4.078 3.960 0.000 0.000 0.242 133 G C -1.846 173.054 174.900 0.000 0.000 1.247 133 G CA -1.218 43.886 45.100 0.006 0.000 0.840 133 G HN -0.059 nan 8.290 nan 0.000 0.578 134 P HA -0.119 nan 4.420 nan 0.000 0.219 134 P C 2.041 179.339 177.300 -0.003 0.000 1.146 134 P CA 0.871 63.967 63.100 -0.008 0.000 0.808 134 P CB 0.060 31.756 31.700 -0.008 0.000 0.779 135 L N -3.880 117.344 121.223 0.002 0.000 2.395 135 L HA 0.224 4.564 4.340 0.000 0.000 0.218 135 L C 2.074 178.953 176.870 0.015 0.000 1.130 135 L CA 1.521 56.362 54.840 0.003 0.000 0.826 135 L CB -1.469 40.590 42.059 -0.001 0.000 0.941 135 L HN -0.116 nan 8.230 nan 0.000 0.451 136 G N 1.037 109.851 108.800 0.024 0.000 2.402 136 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 136 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 136 G C 1.623 176.551 174.900 0.047 0.000 1.162 136 G CA 0.704 45.826 45.100 0.038 0.000 0.777 136 G HN 0.425 nan 8.290 nan 0.000 0.539 137 R N -0.147 120.364 120.500 0.019 0.000 2.127 137 R HA 0.006 4.346 4.340 0.000 0.000 0.238 137 R C 2.555 178.895 176.300 0.068 0.000 1.134 137 R CA 1.119 57.231 56.100 0.020 0.000 0.975 137 R CB -0.322 29.961 30.300 -0.028 0.000 0.865 137 R HN 0.225 nan 8.270 nan 0.000 0.447 138 R N 0.963 121.480 120.500 0.028 0.000 2.148 138 R HA -0.025 4.315 4.340 0.000 0.000 0.227 138 R C 1.968 178.247 176.300 -0.035 0.000 1.103 138 R CA 0.940 57.042 56.100 0.002 0.000 0.983 138 R CB -0.037 30.256 30.300 -0.012 0.000 0.874 138 R HN 0.239 nan 8.270 nan 0.000 0.451 139 L N -0.559 120.655 121.223 -0.015 0.000 2.240 139 L HA -0.086 4.254 4.340 0.000 0.000 0.211 139 L C 1.976 178.814 176.870 -0.054 0.000 1.106 139 L CA 0.452 55.253 54.840 -0.065 0.000 0.793 139 L CB -0.277 41.774 42.059 -0.013 0.000 0.927 139 L HN 0.161 nan 8.230 nan 0.000 0.446 140 F N 1.239 121.122 119.950 -0.111 0.000 2.216 140 F HA -0.226 4.301 4.527 0.000 0.000 0.300 140 F C 2.298 178.026 175.800 -0.119 0.000 1.085 140 F CA 1.541 59.477 58.000 -0.105 0.000 1.326 140 F CB -0.054 38.896 39.000 -0.083 0.000 1.027 140 F HN -0.088 nan 8.300 nan 0.000 0.497 141 K N -0.281 120.103 120.400 -0.027 0.000 2.097 141 K HA -0.098 4.222 4.320 0.000 0.000 0.205 141 K C 1.680 178.141 176.600 -0.232 0.000 1.050 141 K CA 0.906 57.140 56.287 -0.089 0.000 0.938 141 K CB -0.189 32.298 32.500 -0.022 0.000 0.718 141 K HN 0.089 nan 8.250 nan 0.000 0.442 142 R N 1.009 121.269 120.500 -0.400 0.000 2.357 142 R HA 0.025 4.365 4.340 0.000 0.000 0.202 142 R C 0.452 176.513 176.300 -0.398 0.000 1.047 142 R CA 0.363 56.052 56.100 -0.684 0.000 1.034 142 R CB -0.510 29.262 30.300 -0.880 0.000 0.875 142 R HN 0.171 nan 8.270 nan 0.000 0.473 143 L N 1.507 122.522 121.223 -0.346 0.000 2.318 143 L HA 0.403 4.743 4.340 0.000 0.000 0.277 143 L C -1.154 175.517 176.870 -0.331 0.000 1.008 143 L CA -0.600 54.032 54.840 -0.347 0.000 0.846 143 L CB 1.252 43.018 42.059 -0.488 0.000 1.220 143 L HN -0.206 nan 8.230 nan 0.000 0.423 144 K N 3.338 123.611 120.400 -0.211 0.000 2.274 144 K HA 0.658 4.978 4.320 0.000 0.000 0.262 144 K C -1.042 175.240 176.600 -0.530 0.000 0.961 144 K CA -0.314 55.802 56.287 -0.285 0.000 0.833 144 K CB 2.176 34.676 32.500 -0.000 0.000 1.102 144 K HN 0.372 nan 8.250 nan 0.000 0.436 145 V N 5.004 124.434 119.914 -0.808 0.000 2.638 145 V HA 0.579 4.699 4.120 0.000 0.000 0.306 145 V C -1.221 174.338 176.094 -0.892 0.000 1.052 145 V CA -0.749 61.138 62.300 -0.689 0.000 0.885 145 V CB 1.022 32.649 31.823 -0.327 0.000 0.999 145 V HN 0.700 nan 8.190 nan 0.000 0.424 146 Y N 1.689 121.999 120.300 0.016 0.000 2.896 146 Y HA 0.884 5.434 4.550 0.000 0.000 0.317 146 Y C 0.010 175.924 175.900 0.023 0.000 1.444 146 Y CA -1.222 56.891 58.100 0.022 0.000 1.084 146 Y CB 1.833 40.307 38.460 0.023 0.000 1.382 146 Y HN 0.627 nan 8.280 nan 0.000 0.471 147 A N -0.245 122.703 122.820 0.212 0.000 2.499 147 A HA 0.705 5.025 4.320 0.000 0.000 0.280 147 A C -0.075 177.566 177.584 0.096 0.000 1.135 147 A CA 0.263 52.373 52.037 0.122 0.000 0.744 147 A CB 0.377 19.427 19.000 0.084 0.000 1.213 147 A HN 1.144 nan 8.150 nan 0.000 0.434 148 G N 2.283 111.132 108.800 0.082 0.000 3.128 148 G HA2 0.394 4.354 3.960 0.000 0.000 0.158 148 G HA3 0.394 4.354 3.960 0.000 0.000 0.158 148 G C -0.838 174.088 174.900 0.043 0.000 1.289 148 G CA 0.648 45.778 45.100 0.050 0.000 0.829 148 G HN 0.556 nan 8.290 nan 0.000 0.618 149 P HA 0.174 nan 4.420 nan 0.000 0.206 149 P C -0.813 176.503 177.300 0.027 0.000 1.093 149 P CA 0.961 64.101 63.100 0.066 0.000 0.703 149 P CB -0.295 31.450 31.700 0.076 0.000 0.622 150 D N -0.679 119.720 120.400 -0.002 0.000 4.621 150 D HA -0.105 4.535 4.640 0.000 0.000 0.241 150 D C 0.355 176.479 176.300 -0.293 0.000 1.065 150 D CA 0.608 54.521 54.000 -0.145 0.000 1.247 150 D CB -1.483 39.265 40.800 -0.088 0.000 0.793 150 D HN 0.554 nan 8.370 nan 0.000 0.391 151 H N -0.072 118.750 119.070 -0.414 0.000 2.500 151 H HA 0.645 5.201 4.556 0.000 0.000 0.351 151 H C -2.535 172.448 175.328 -0.574 0.000 1.281 151 H CA -2.216 53.566 56.048 -0.443 0.000 1.368 151 H CB 0.336 29.999 29.762 -0.166 0.000 1.616 151 H HN -0.033 nan 8.280 nan 0.000 0.591 152 P HA 0.006 nan 4.420 nan 0.000 0.263 152 P C -0.369 176.793 177.300 -0.229 0.000 1.345 152 P CA 0.065 63.007 63.100 -0.263 0.000 1.119 152 P CB -0.769 30.887 31.700 -0.073 0.000 1.363 153 H N 2.770 121.604 119.070 -0.392 0.000 3.659 153 H HA -0.097 4.459 4.556 0.000 0.000 0.209 153 H C 1.115 176.372 175.328 -0.119 0.000 0.999 153 H CA 0.788 56.627 56.048 -0.349 0.000 1.398 153 H CB 0.208 29.787 29.762 -0.305 0.000 1.608 153 H HN 0.565 nan 8.280 nan 0.000 0.589 154 Q N 2.212 122.028 119.800 0.026 0.000 2.178 154 Q HA 0.205 4.545 4.340 0.000 0.000 0.197 154 Q C 0.635 176.567 176.000 -0.112 0.000 0.998 154 Q CA 0.876 56.615 55.803 -0.107 0.000 0.845 154 Q CB 0.577 29.133 28.738 -0.302 0.000 0.943 154 Q HN 0.558 nan 8.270 nan 0.000 0.514 155 A N -0.319 122.378 122.820 -0.205 0.000 1.663 155 A HA 0.236 4.556 4.320 0.000 0.000 0.152 155 A C -0.393 177.089 177.584 -0.169 0.000 1.634 155 A CA -0.430 51.505 52.037 -0.169 0.000 1.780 155 A CB 0.007 18.881 19.000 -0.211 0.000 1.649 155 A HN 0.410 nan 8.150 nan 0.000 1.147 156 Q N 0.423 120.045 119.800 -0.297 0.000 2.354 156 Q HA 0.144 4.484 4.340 0.000 0.000 0.310 156 Q C -0.187 175.730 176.000 -0.138 0.000 1.104 156 Q CA 0.836 56.537 55.803 -0.170 0.000 0.968 156 Q CB 0.440 29.106 28.738 -0.120 0.000 1.251 156 Q HN 0.543 nan 8.270 nan 0.000 0.411 157 R N 2.079 122.552 120.500 -0.045 0.000 2.488 157 R HA 0.173 4.513 4.340 0.000 0.000 0.215 157 R C -2.574 173.726 176.300 0.001 0.000 1.293 157 R CA -0.990 55.073 56.100 -0.063 0.000 1.343 157 R CB 0.568 30.838 30.300 -0.049 0.000 1.425 157 R HN 0.319 nan 8.270 nan 0.000 0.788 158 P HA 0.071 nan 4.420 nan 0.000 0.271 158 P C -0.404 176.913 177.300 0.029 0.000 1.380 158 P CA 0.028 63.153 63.100 0.041 0.000 0.992 158 P CB 0.649 32.388 31.700 0.066 0.000 1.230 159 E N 3.113 123.327 120.200 0.022 0.000 2.438 159 E HA 0.091 4.441 4.350 0.000 0.000 0.261 159 E C 0.030 176.638 176.600 0.014 0.000 1.103 159 E CA 0.197 56.607 56.400 0.017 0.000 0.959 159 E CB 0.445 30.158 29.700 0.021 0.000 0.958 159 E HN 0.088 nan 8.360 nan 0.000 0.447 160 K N 1.452 121.856 120.400 0.007 0.000 2.556 160 K HA 0.413 4.733 4.320 0.000 0.000 0.289 160 K C -1.148 175.450 176.600 -0.003 0.000 1.040 160 K CA -0.616 55.670 56.287 -0.001 0.000 0.894 160 K CB 0.856 33.349 32.500 -0.013 0.000 1.547 160 K HN 0.556 nan 8.250 nan 0.000 0.417 161 L N 0.000 121.218 121.223 -0.008 0.000 2.949 161 L HA 0.000 4.340 4.340 0.000 0.000 0.249 161 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 161 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502