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 1ng6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLLERLNQD MKLYMKNREK DKLTVVRMVK ASLQNEAIKL KKDSLTEDEE DATA SEQUENCE LTVLSRELKQ RKDSLQEFSN ANRLDLVDKV QKELDILEVY LPEQLSEEEL DATA SEQUENCE RTIVNETIAE VGASSKADMG KVMGAIMPKV KGKADGSLIN KLVSSQLS 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 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 S N 2.705 118.414 115.700 0.016 0.000 2.608 2 S HA 0.267 4.735 4.470 -0.003 0.000 0.261 2 S C 0.788 175.404 174.600 0.027 0.000 1.314 2 S CA -0.530 57.681 58.200 0.018 0.000 0.992 2 S CB 1.054 64.260 63.200 0.011 0.000 0.935 2 S HN 0.847 nan 8.310 nan 0.000 0.564 3 L N 1.223 122.462 121.223 0.028 0.000 2.042 3 L HA 0.014 4.353 4.340 -0.003 0.000 0.210 3 L C 2.158 179.034 176.870 0.010 0.000 1.076 3 L CA 1.622 56.483 54.840 0.035 0.000 0.749 3 L CB -1.068 41.007 42.059 0.026 0.000 0.893 3 L HN 0.869 nan 8.230 nan 0.000 0.432 4 L N -0.834 120.388 121.223 -0.002 0.000 2.093 4 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 4 L C 2.512 179.379 176.870 -0.006 0.000 1.085 4 L CA 1.358 56.190 54.840 -0.013 0.000 0.755 4 L CB -0.505 41.547 42.059 -0.012 0.000 0.904 4 L HN 0.360 nan 8.230 nan 0.000 0.435 5 E N -0.332 119.870 120.200 0.003 0.000 2.106 5 E HA -0.243 4.106 4.350 -0.003 0.000 0.192 5 E C 2.236 178.843 176.600 0.011 0.000 0.984 5 E CA 0.774 57.176 56.400 0.004 0.000 0.806 5 E CB -0.046 29.658 29.700 0.006 0.000 0.750 5 E HN 0.327 nan 8.360 nan 0.000 0.458 6 R N 0.965 121.483 120.500 0.030 0.000 2.073 6 R HA -0.126 4.212 4.340 -0.003 0.000 0.234 6 R C 2.319 178.658 176.300 0.065 0.000 1.134 6 R CA 1.016 57.155 56.100 0.064 0.000 0.952 6 R CB -0.175 30.197 30.300 0.121 0.000 0.850 6 R HN 0.140 nan 8.270 nan 0.000 0.433 7 L N 0.940 122.174 121.223 0.017 0.000 2.046 7 L HA -0.194 4.145 4.340 -0.003 0.000 0.208 7 L C 2.196 179.055 176.870 -0.019 0.000 1.077 7 L CA 1.126 55.942 54.840 -0.041 0.000 0.747 7 L CB -0.572 41.415 42.059 -0.120 0.000 0.896 7 L HN 0.282 nan 8.230 nan 0.000 0.432 8 N N -0.215 118.476 118.700 -0.016 0.000 2.120 8 N HA -0.238 4.500 4.740 -0.003 0.000 0.188 8 N C 1.841 177.337 175.510 -0.023 0.000 1.024 8 N CA 1.217 54.257 53.050 -0.015 0.000 0.852 8 N CB -0.176 38.304 38.487 -0.012 0.000 1.003 8 N HN 0.434 nan 8.380 nan 0.000 0.424 9 Q N 0.705 120.491 119.800 -0.024 0.000 2.084 9 Q HA -0.138 4.200 4.340 -0.003 0.000 0.202 9 Q C 0.736 176.678 176.000 -0.097 0.000 0.978 9 Q CA 1.403 57.179 55.803 -0.045 0.000 0.844 9 Q CB 0.110 28.829 28.738 -0.032 0.000 0.898 9 Q HN 0.236 nan 8.270 nan 0.000 0.426 10 D N 0.011 120.352 120.400 -0.098 0.000 2.178 10 D HA -0.140 4.498 4.640 -0.003 0.000 0.202 10 D C 1.903 178.057 176.300 -0.245 0.000 0.974 10 D CA 0.998 54.840 54.000 -0.263 0.000 0.841 10 D CB -0.145 40.619 40.800 -0.061 0.000 0.953 10 D HN 0.369 nan 8.370 nan 0.000 0.478 11 M N 0.451 120.025 119.600 -0.044 0.000 2.080 11 M HA -0.188 4.290 4.480 -0.003 0.000 0.260 11 M C 2.098 178.398 176.300 -0.000 0.000 1.068 11 M CA 1.485 56.804 55.300 0.031 0.000 1.109 11 M CB -0.102 32.512 32.600 0.023 0.000 1.342 11 M HN -0.078 nan 8.290 nan 0.000 0.405 12 K N -0.019 120.356 120.400 -0.042 0.000 2.057 12 K HA -0.173 4.145 4.320 -0.003 0.000 0.207 12 K C 1.914 178.479 176.600 -0.060 0.000 1.049 12 K CA 1.144 57.409 56.287 -0.036 0.000 0.931 12 K CB -0.422 32.055 32.500 -0.038 0.000 0.714 12 K HN 0.188 nan 8.250 nan 0.000 0.440 13 L N 0.438 121.567 121.223 -0.157 0.000 2.046 13 L HA -0.191 4.147 4.340 -0.003 0.000 0.208 13 L C 1.931 178.739 176.870 -0.103 0.000 1.077 13 L CA 1.776 56.496 54.840 -0.200 0.000 0.747 13 L CB -0.496 41.332 42.059 -0.385 0.000 0.896 13 L HN 0.125 nan 8.230 nan 0.000 0.432 14 Y N -1.239 119.077 120.300 0.027 0.000 2.439 14 Y HA -0.045 4.503 4.550 -0.003 0.000 0.292 14 Y C 2.387 178.297 175.900 0.017 0.000 1.130 14 Y CA 0.836 58.951 58.100 0.025 0.000 1.254 14 Y CB -0.802 37.678 38.460 0.034 0.000 1.000 14 Y HN 0.219 nan 8.280 nan 0.000 0.554 15 M N -0.404 119.278 119.600 0.138 0.000 2.156 15 M HA -0.155 4.323 4.480 -0.003 0.000 0.264 15 M C 2.309 178.646 176.300 0.062 0.000 1.067 15 M CA 1.514 56.864 55.300 0.083 0.000 1.131 15 M CB -0.169 32.461 32.600 0.050 0.000 1.368 15 M HN 0.039 nan 8.290 nan 0.000 0.416 16 K N 0.491 120.919 120.400 0.048 0.000 2.025 16 K HA -0.115 4.204 4.320 -0.003 0.000 0.207 16 K C 1.093 177.722 176.600 0.047 0.000 1.049 16 K CA 1.255 57.562 56.287 0.033 0.000 0.933 16 K CB 0.068 32.576 32.500 0.013 0.000 0.714 16 K HN 0.241 nan 8.250 nan 0.000 0.438 17 N N 1.324 120.069 118.700 0.075 0.000 2.383 17 N HA 0.006 4.744 4.740 -0.003 0.000 0.192 17 N C -0.659 174.902 175.510 0.085 0.000 1.141 17 N CA 0.268 53.368 53.050 0.084 0.000 0.851 17 N CB 0.164 38.720 38.487 0.116 0.000 0.976 17 N HN 0.174 nan 8.380 nan 0.000 0.465 18 R N 0.644 121.193 120.500 0.081 0.000 3.333 18 R HA -0.128 4.210 4.340 -0.003 0.000 0.256 18 R C -1.042 175.287 176.300 0.049 0.000 1.010 18 R CA 0.460 56.595 56.100 0.059 0.000 0.680 18 R CB -1.803 28.519 30.300 0.036 0.000 1.102 18 R HN 0.193 nan 8.270 nan 0.000 0.440 19 E N 1.215 121.457 120.200 0.071 0.000 2.206 19 E HA 0.052 4.400 4.350 -0.003 0.000 0.244 19 E C 0.786 177.361 176.600 -0.042 0.000 1.055 19 E CA -0.236 56.154 56.400 -0.017 0.000 0.970 19 E CB 1.269 30.907 29.700 -0.102 0.000 1.256 19 E HN 0.280 nan 8.360 nan 0.000 0.456 20 K N 1.865 122.252 120.400 -0.021 0.000 2.044 20 K HA -0.198 4.121 4.320 -0.003 0.000 0.210 20 K C 0.808 177.384 176.600 -0.040 0.000 1.049 20 K CA 1.660 57.938 56.287 -0.016 0.000 0.927 20 K CB 0.308 32.802 32.500 -0.010 0.000 0.713 20 K HN 0.134 nan 8.250 nan 0.000 0.443 21 D N 0.556 120.918 120.400 -0.064 0.000 2.117 21 D HA -0.149 4.490 4.640 -0.003 0.000 0.197 21 D C 1.774 178.014 176.300 -0.101 0.000 0.987 21 D CA 1.260 55.219 54.000 -0.068 0.000 0.829 21 D CB -0.035 40.724 40.800 -0.068 0.000 0.961 21 D HN 0.317 nan 8.370 nan 0.000 0.460 22 K N 0.087 120.363 120.400 -0.207 0.000 2.057 22 K HA -0.094 4.225 4.320 -0.003 0.000 0.206 22 K C 2.118 178.629 176.600 -0.149 0.000 1.050 22 K CA 0.324 56.404 56.287 -0.344 0.000 0.935 22 K CB -0.205 31.691 32.500 -1.006 0.000 0.715 22 K HN 0.030 nan 8.250 nan 0.000 0.439 23 L N 1.544 122.736 121.223 -0.052 0.000 2.012 23 L HA -0.181 4.157 4.340 -0.003 0.000 0.210 23 L C 2.028 178.928 176.870 0.050 0.000 1.073 23 L CA 1.965 56.864 54.840 0.099 0.000 0.748 23 L CB -0.830 41.291 42.059 0.103 0.000 0.891 23 L HN 0.111 nan 8.230 nan 0.000 0.431 24 T N -0.994 113.568 114.554 0.012 0.000 2.652 24 T HA -0.185 4.164 4.350 -0.003 0.000 0.267 24 T C 1.965 176.668 174.700 0.005 0.000 1.039 24 T CA 1.814 63.919 62.100 0.007 0.000 1.153 24 T CB -0.519 68.349 68.868 -0.001 0.000 0.863 24 T HN 0.217 nan 8.240 nan 0.000 0.428 25 V N 1.286 121.200 119.914 0.000 0.000 2.287 25 V HA -0.172 3.946 4.120 -0.003 0.000 0.248 25 V C 2.701 178.784 176.094 -0.017 0.000 1.053 25 V CA 1.447 63.747 62.300 0.000 0.000 1.027 25 V CB -0.846 30.986 31.823 0.014 0.000 0.646 25 V HN 0.313 nan 8.190 nan 0.000 0.447 26 V N 1.443 121.358 119.914 0.002 0.000 2.287 26 V HA -0.290 3.829 4.120 -0.003 0.000 0.248 26 V C 2.658 178.723 176.094 -0.049 0.000 1.053 26 V CA 2.618 64.893 62.300 -0.042 0.000 1.027 26 V CB -0.963 30.912 31.823 0.086 0.000 0.646 26 V HN 0.716 nan 8.190 nan 0.000 0.447 27 R N -0.466 120.029 120.500 -0.007 0.000 2.153 27 R HA -0.041 4.297 4.340 -0.003 0.000 0.218 27 R C 2.086 178.374 176.300 -0.021 0.000 1.072 27 R CA 1.139 57.232 56.100 -0.012 0.000 0.990 27 R CB -0.405 29.898 30.300 0.006 0.000 0.889 27 R HN 0.303 nan 8.270 nan 0.000 0.452 28 M N 1.158 120.747 119.600 -0.019 0.000 2.132 28 M HA -0.058 4.420 4.480 -0.003 0.000 0.263 28 M C 2.332 178.614 176.300 -0.030 0.000 1.065 28 M CA 1.109 56.398 55.300 -0.017 0.000 1.122 28 M CB -0.488 32.107 32.600 -0.008 0.000 1.365 28 M HN 0.045 nan 8.290 nan 0.000 0.411 29 V N 0.588 120.471 119.914 -0.052 0.000 2.343 29 V HA -0.271 3.847 4.120 -0.003 0.000 0.247 29 V C 2.499 178.551 176.094 -0.071 0.000 1.051 29 V CA 1.808 64.066 62.300 -0.070 0.000 1.036 29 V CB -0.835 30.912 31.823 -0.126 0.000 0.654 29 V HN 0.489 nan 8.190 nan 0.000 0.451 30 K N 0.510 120.864 120.400 -0.078 0.000 2.032 30 K HA -0.220 4.098 4.320 -0.003 0.000 0.209 30 K C 2.188 178.766 176.600 -0.037 0.000 1.048 30 K CA 1.775 58.025 56.287 -0.061 0.000 0.927 30 K CB -0.378 32.090 32.500 -0.053 0.000 0.712 30 K HN 0.410 nan 8.250 nan 0.000 0.441 31 A N 0.621 123.424 122.820 -0.029 0.000 1.908 31 A HA -0.144 4.174 4.320 -0.003 0.000 0.218 31 A C 2.194 179.768 177.584 -0.017 0.000 1.181 31 A CA 2.106 54.132 52.037 -0.018 0.000 0.627 31 A CB -0.655 18.337 19.000 -0.013 0.000 0.818 31 A HN 0.401 nan 8.150 nan 0.000 0.445 32 S N -0.324 115.364 115.700 -0.020 0.000 2.382 32 S HA -0.070 4.398 4.470 -0.003 0.000 0.228 32 S C 1.797 176.388 174.600 -0.016 0.000 1.027 32 S CA 1.367 59.557 58.200 -0.016 0.000 0.991 32 S CB -0.407 62.783 63.200 -0.017 0.000 0.823 32 S HN 0.518 nan 8.310 nan 0.000 0.469 33 L N 1.146 122.356 121.223 -0.022 0.000 2.056 33 L HA -0.146 4.192 4.340 -0.003 0.000 0.207 33 L C 2.685 179.547 176.870 -0.014 0.000 1.078 33 L CA 1.180 56.009 54.840 -0.019 0.000 0.749 33 L CB -0.500 41.544 42.059 -0.026 0.000 0.901 33 L HN 0.346 nan 8.230 nan 0.000 0.433 34 Q N -0.371 119.420 119.800 -0.015 0.000 2.119 34 Q HA -0.143 4.195 4.340 -0.003 0.000 0.201 34 Q C 1.946 177.941 176.000 -0.008 0.000 0.972 34 Q CA 1.152 56.949 55.803 -0.011 0.000 0.847 34 Q CB -0.110 28.621 28.738 -0.011 0.000 0.903 34 Q HN 0.501 nan 8.270 nan 0.000 0.433 35 N N 0.789 119.484 118.700 -0.008 0.000 2.244 35 N HA -0.165 4.573 4.740 -0.003 0.000 0.183 35 N C 1.628 177.135 175.510 -0.005 0.000 1.016 35 N CA 1.089 54.136 53.050 -0.006 0.000 0.866 35 N CB -0.083 38.400 38.487 -0.006 0.000 0.980 35 N HN 0.233 nan 8.380 nan 0.000 0.430 36 E N 1.184 121.381 120.200 -0.006 0.000 2.106 36 E HA 0.022 4.370 4.350 -0.003 0.000 0.192 36 E C 1.752 178.349 176.600 -0.004 0.000 0.984 36 E CA 1.186 57.583 56.400 -0.005 0.000 0.806 36 E CB -0.282 29.415 29.700 -0.005 0.000 0.750 36 E HN 0.288 nan 8.360 nan 0.000 0.458 37 A N 0.391 123.208 122.820 -0.004 0.000 1.930 37 A HA -0.079 4.239 4.320 -0.003 0.000 0.217 37 A C 2.317 179.899 177.584 -0.003 0.000 1.175 37 A CA 1.262 53.297 52.037 -0.004 0.000 0.627 37 A CB -0.593 18.405 19.000 -0.004 0.000 0.815 37 A HN 0.349 nan 8.150 nan 0.000 0.443 38 I N -0.517 120.051 120.570 -0.004 0.000 2.252 38 I HA -0.258 3.910 4.170 -0.003 0.000 0.245 38 I C 2.536 178.652 176.117 -0.003 0.000 1.102 38 I CA 1.775 63.074 61.300 -0.003 0.000 1.385 38 I CB -0.247 37.751 38.000 -0.003 0.000 1.064 38 I HN 0.388 nan 8.210 nan 0.000 0.414 39 K N 1.461 121.860 120.400 -0.003 0.000 2.063 39 K HA -0.170 4.148 4.320 -0.003 0.000 0.208 39 K C 1.900 178.499 176.600 -0.002 0.000 1.048 39 K CA 1.498 57.784 56.287 -0.002 0.000 0.928 39 K CB -0.086 32.412 32.500 -0.003 0.000 0.713 39 K HN 0.304 nan 8.250 nan 0.000 0.442 40 L N 1.013 122.235 121.223 -0.002 0.000 2.599 40 L HA 0.047 4.385 4.340 -0.003 0.000 0.230 40 L C -0.081 176.789 176.870 -0.001 0.000 1.141 40 L CA -0.047 54.792 54.840 -0.002 0.000 0.877 40 L CB -0.017 42.041 42.059 -0.001 0.000 1.009 40 L HN 0.149 nan 8.230 nan 0.000 0.447 41 K N 1.914 122.313 120.400 -0.002 0.000 3.451 41 K HA -0.186 4.133 4.320 -0.003 0.000 0.273 41 K C -0.291 176.308 176.600 -0.001 0.000 0.944 41 K CA 0.964 57.251 56.287 -0.001 0.000 0.734 41 K CB -1.531 30.968 32.500 -0.001 0.000 1.437 41 K HN 0.645 nan 8.250 nan 0.000 0.454 42 K N -2.458 117.941 120.400 -0.001 0.000 2.533 42 K HA 0.430 4.748 4.320 -0.003 0.000 0.272 42 K C -0.074 176.525 176.600 -0.002 0.000 0.985 42 K CA -0.918 55.369 56.287 -0.001 0.000 0.876 42 K CB 1.059 33.558 32.500 -0.001 0.000 1.452 42 K HN -0.257 nan 8.250 nan 0.000 0.439 43 D N 0.557 120.956 120.400 -0.001 0.000 2.123 43 D HA -0.147 4.491 4.640 -0.003 0.000 0.196 43 D C 0.338 176.636 176.300 -0.002 0.000 0.992 43 D CA 2.255 56.254 54.000 -0.002 0.000 0.833 43 D CB 0.152 40.951 40.800 -0.001 0.000 0.954 43 D HN 0.643 nan 8.370 nan 0.000 0.455 44 S N -1.824 113.875 115.700 -0.002 0.000 2.752 44 S HA 0.584 5.052 4.470 -0.003 0.000 0.284 44 S C -1.078 173.521 174.600 -0.001 0.000 1.189 44 S CA -1.127 57.072 58.200 -0.002 0.000 0.835 44 S CB 1.304 64.503 63.200 -0.001 0.000 1.192 44 S HN -0.006 nan 8.310 nan 0.000 0.506 45 L N 1.488 122.710 121.223 -0.001 0.000 2.332 45 L HA 0.655 4.994 4.340 -0.003 0.000 0.269 45 L C 0.781 177.652 176.870 0.002 0.000 1.016 45 L CA -0.910 53.930 54.840 0.000 0.000 0.809 45 L CB 1.887 43.946 42.059 -0.000 0.000 1.280 45 L HN 1.017 nan 8.230 nan 0.000 0.447 46 T N -3.370 111.186 114.554 0.003 0.000 2.813 46 T HA 0.118 4.466 4.350 -0.003 0.000 0.297 46 T C 0.791 175.495 174.700 0.006 0.000 1.036 46 T CA -0.553 61.550 62.100 0.004 0.000 1.044 46 T CB 0.877 69.747 68.868 0.004 0.000 0.993 46 T HN 0.660 nan 8.240 nan 0.000 0.535 47 E N 0.393 120.598 120.200 0.007 0.000 2.204 47 E HA -0.134 4.214 4.350 -0.003 0.000 0.194 47 E C 1.367 177.973 176.600 0.011 0.000 0.989 47 E CA 1.020 57.426 56.400 0.010 0.000 0.824 47 E CB -0.048 29.659 29.700 0.012 0.000 0.756 47 E HN 0.629 nan 8.360 nan 0.000 0.477 48 D N 0.988 121.393 120.400 0.009 0.000 2.149 48 D HA -0.100 4.539 4.640 -0.003 0.000 0.201 48 D C 1.638 177.942 176.300 0.008 0.000 0.972 48 D CA 0.799 54.804 54.000 0.009 0.000 0.835 48 D CB -0.041 40.763 40.800 0.007 0.000 0.966 48 D HN 0.245 nan 8.370 nan 0.000 0.476 49 E N 0.612 120.815 120.200 0.006 0.000 2.150 49 E HA -0.134 4.214 4.350 -0.003 0.000 0.193 49 E C 1.856 178.459 176.600 0.004 0.000 0.985 49 E CA 0.633 57.036 56.400 0.004 0.000 0.814 49 E CB 0.025 29.726 29.700 0.002 0.000 0.752 49 E HN 0.425 nan 8.360 nan 0.000 0.466 50 E N 0.769 120.973 120.200 0.006 0.000 2.072 50 E HA -0.149 4.199 4.350 -0.003 0.000 0.191 50 E C 2.218 178.824 176.600 0.011 0.000 0.985 50 E CA 0.636 57.040 56.400 0.006 0.000 0.801 50 E CB -0.060 29.645 29.700 0.009 0.000 0.750 50 E HN 0.248 nan 8.360 nan 0.000 0.452 51 L N 0.838 122.070 121.223 0.014 0.000 2.079 51 L HA -0.186 4.152 4.340 -0.003 0.000 0.210 51 L C 2.543 179.421 176.870 0.014 0.000 1.081 51 L CA 1.229 56.080 54.840 0.018 0.000 0.752 51 L CB -0.617 41.453 42.059 0.018 0.000 0.896 51 L HN 0.188 nan 8.230 nan 0.000 0.433 52 T N -0.672 113.888 114.554 0.010 0.000 2.746 52 T HA -0.143 4.206 4.350 -0.003 0.000 0.267 52 T C 1.998 176.701 174.700 0.006 0.000 1.039 52 T CA 1.264 63.368 62.100 0.007 0.000 1.142 52 T CB -0.171 68.700 68.868 0.004 0.000 0.866 52 T HN 0.068 nan 8.240 nan 0.000 0.444 53 V N 1.545 121.461 119.914 0.004 0.000 2.307 53 V HA -0.105 4.014 4.120 -0.003 0.000 0.245 53 V C 2.506 178.602 176.094 0.003 0.000 1.045 53 V CA 1.425 63.725 62.300 0.001 0.000 1.024 53 V CB -0.703 31.118 31.823 -0.004 0.000 0.651 53 V HN 0.432 nan 8.190 nan 0.000 0.449 54 L N -0.228 121.000 121.223 0.008 0.000 2.042 54 L HA -0.175 4.163 4.340 -0.003 0.000 0.210 54 L C 2.634 179.517 176.870 0.020 0.000 1.076 54 L CA 1.744 56.594 54.840 0.016 0.000 0.749 54 L CB -0.664 41.414 42.059 0.033 0.000 0.893 54 L HN 0.301 nan 8.230 nan 0.000 0.432 55 S N -0.780 114.931 115.700 0.018 0.000 2.399 55 S HA -0.187 4.281 4.470 -0.003 0.000 0.231 55 S C 2.048 176.654 174.600 0.011 0.000 1.022 55 S CA 1.121 59.331 58.200 0.016 0.000 0.983 55 S CB -0.234 62.974 63.200 0.014 0.000 0.803 55 S HN 0.335 nan 8.310 nan 0.000 0.480 56 R N 1.140 121.644 120.500 0.007 0.000 2.075 56 R HA -0.053 4.286 4.340 -0.003 0.000 0.232 56 R C 1.881 178.183 176.300 0.003 0.000 1.126 56 R CA 1.144 57.245 56.100 0.003 0.000 0.963 56 R CB -0.094 30.206 30.300 0.000 0.000 0.858 56 R HN 0.235 nan 8.270 nan 0.000 0.435 57 E N 0.820 121.023 120.200 0.005 0.000 2.110 57 E HA -0.208 4.141 4.350 -0.003 0.000 0.193 57 E C 1.951 178.559 176.600 0.013 0.000 0.988 57 E CA 0.856 57.260 56.400 0.006 0.000 0.804 57 E CB -0.230 29.472 29.700 0.003 0.000 0.745 57 E HN 0.258 nan 8.360 nan 0.000 0.458 58 L N 1.519 122.753 121.223 0.018 0.000 2.027 58 L HA -0.126 4.213 4.340 -0.003 0.000 0.206 58 L C 2.363 179.241 176.870 0.013 0.000 1.074 58 L CA 1.780 56.633 54.840 0.022 0.000 0.745 58 L CB -0.304 41.771 42.059 0.027 0.000 0.898 58 L HN -0.052 nan 8.230 nan 0.000 0.433 59 K N -0.964 119.441 120.400 0.007 0.000 2.057 59 K HA -0.216 4.102 4.320 -0.003 0.000 0.207 59 K C 2.046 178.642 176.600 -0.007 0.000 1.049 59 K CA 1.737 58.024 56.287 -0.000 0.000 0.931 59 K CB -0.103 32.396 32.500 -0.002 0.000 0.714 59 K HN 0.508 nan 8.250 nan 0.000 0.440 60 Q N -0.024 119.773 119.800 -0.006 0.000 2.096 60 Q HA -0.187 4.151 4.340 -0.003 0.000 0.204 60 Q C 2.206 178.197 176.000 -0.014 0.000 0.982 60 Q CA 1.652 57.446 55.803 -0.014 0.000 0.850 60 Q CB -0.105 28.628 28.738 -0.008 0.000 0.901 60 Q HN 0.298 nan 8.270 nan 0.000 0.422 61 R N 0.652 121.154 120.500 0.004 0.000 2.073 61 R HA -0.053 4.285 4.340 -0.003 0.000 0.229 61 R C 2.204 178.511 176.300 0.011 0.000 1.120 61 R CA 0.996 57.106 56.100 0.018 0.000 0.967 61 R CB -0.036 30.284 30.300 0.033 0.000 0.862 61 R HN 0.140 nan 8.270 nan 0.000 0.436 62 K N 0.462 120.865 120.400 0.005 0.000 2.057 62 K HA -0.140 4.178 4.320 -0.003 0.000 0.207 62 K C 1.508 178.097 176.600 -0.019 0.000 1.049 62 K CA 1.522 57.810 56.287 0.002 0.000 0.931 62 K CB -0.033 32.468 32.500 0.002 0.000 0.714 62 K HN 0.113 nan 8.250 nan 0.000 0.440 63 D N 0.255 120.634 120.400 -0.035 0.000 2.117 63 D HA -0.086 4.552 4.640 -0.003 0.000 0.198 63 D C 1.944 178.174 176.300 -0.118 0.000 0.982 63 D CA 1.052 55.014 54.000 -0.064 0.000 0.828 63 D CB -0.163 40.600 40.800 -0.062 0.000 0.967 63 D HN -0.017 nan 8.370 nan 0.000 0.464 64 S N 0.437 116.056 115.700 -0.135 0.000 2.368 64 S HA -0.083 4.386 4.470 -0.003 0.000 0.225 64 S C 1.999 176.451 174.600 -0.246 0.000 1.030 64 S CA 0.264 58.288 58.200 -0.293 0.000 0.999 64 S CB -0.231 62.863 63.200 -0.178 0.000 0.844 64 S HN 0.249 nan 8.310 nan 0.000 0.459 65 L N 1.354 122.568 121.223 -0.015 0.000 2.012 65 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 65 L C 2.602 179.498 176.870 0.044 0.000 1.073 65 L CA 1.753 56.648 54.840 0.093 0.000 0.748 65 L CB -0.349 41.754 42.059 0.074 0.000 0.891 65 L HN 0.267 nan 8.230 nan 0.000 0.431 66 Q N 0.340 120.130 119.800 -0.017 0.000 2.084 66 Q HA -0.257 4.081 4.340 -0.003 0.000 0.202 66 Q C 1.926 177.900 176.000 -0.043 0.000 0.978 66 Q CA 2.146 57.938 55.803 -0.019 0.000 0.844 66 Q CB -0.137 28.583 28.738 -0.030 0.000 0.898 66 Q HN 0.588 nan 8.270 nan 0.000 0.426 67 E N -0.966 119.153 120.200 -0.135 0.000 2.106 67 E HA -0.146 4.202 4.350 -0.003 0.000 0.192 67 E C 1.626 178.162 176.600 -0.107 0.000 0.984 67 E CA 0.967 57.260 56.400 -0.179 0.000 0.806 67 E CB -0.173 29.333 29.700 -0.323 0.000 0.750 67 E HN 0.356 nan 8.360 nan 0.000 0.458 68 F N 0.685 120.635 119.950 -0.001 0.000 2.325 68 F HA -0.103 4.422 4.527 -0.004 0.000 0.299 68 F C 2.676 178.476 175.800 -0.001 0.000 1.090 68 F CA 0.797 58.796 58.000 -0.001 0.000 1.392 68 F CB -0.694 38.305 39.000 -0.002 0.000 1.053 68 F HN -0.050 nan 8.300 nan 0.000 0.521 69 S N 0.238 116.036 115.700 0.164 0.000 2.355 69 S HA -0.170 4.298 4.470 -0.003 0.000 0.222 69 S C 2.105 176.745 174.600 0.067 0.000 1.031 69 S CA 1.475 59.731 58.200 0.094 0.000 0.993 69 S CB -0.319 62.917 63.200 0.060 0.000 0.859 69 S HN 0.300 nan 8.310 nan 0.000 0.453 70 N N 2.024 120.752 118.700 0.047 0.000 2.149 70 N HA -0.018 4.720 4.740 -0.003 0.000 0.188 70 N C 1.670 177.207 175.510 0.045 0.000 1.019 70 N CA 1.398 54.467 53.050 0.030 0.000 0.857 70 N CB -0.779 37.712 38.487 0.008 0.000 0.997 70 N HN 0.538 nan 8.380 nan 0.000 0.426 71 A N 0.256 123.121 122.820 0.076 0.000 2.206 71 A HA 0.042 4.360 4.320 -0.003 0.000 0.211 71 A C 0.320 177.949 177.584 0.075 0.000 1.158 71 A CA 0.365 52.455 52.037 0.087 0.000 0.761 71 A CB -0.598 18.491 19.000 0.148 0.000 0.801 71 A HN 0.498 nan 8.150 nan 0.000 0.473 72 N N -1.404 117.338 118.700 0.070 0.000 2.776 72 N HA -0.127 4.611 4.740 -0.003 0.000 0.249 72 N C -0.471 175.060 175.510 0.035 0.000 1.111 72 N CA 0.468 53.545 53.050 0.046 0.000 0.711 72 N CB -0.668 37.837 38.487 0.030 0.000 1.065 72 N HN 0.279 nan 8.380 nan 0.000 0.556 73 R N 1.210 121.739 120.500 0.050 0.000 2.755 73 R HA 0.239 4.577 4.340 -0.003 0.000 0.268 73 R C 0.992 177.274 176.300 -0.029 0.000 1.295 73 R CA -0.293 55.800 56.100 -0.012 0.000 1.379 73 R CB -0.009 30.257 30.300 -0.057 0.000 1.170 73 R HN 0.380 nan 8.270 nan 0.000 0.584 74 L N 0.689 121.902 121.223 -0.016 0.000 2.191 74 L HA -0.211 4.127 4.340 -0.003 0.000 0.212 74 L C 1.892 178.735 176.870 -0.043 0.000 1.103 74 L CA 1.282 56.114 54.840 -0.013 0.000 0.769 74 L CB -0.267 41.789 42.059 -0.005 0.000 0.908 74 L HN 0.408 nan 8.230 nan 0.000 0.438 75 D N 0.669 121.026 120.400 -0.072 0.000 2.144 75 D HA -0.205 4.433 4.640 -0.003 0.000 0.200 75 D C 2.118 178.334 176.300 -0.141 0.000 0.978 75 D CA 1.210 55.156 54.000 -0.090 0.000 0.833 75 D CB -0.401 40.345 40.800 -0.091 0.000 0.961 75 D HN 0.360 nan 8.370 nan 0.000 0.470 76 L N 0.344 121.421 121.223 -0.243 0.000 2.179 76 L HA -0.061 4.277 4.340 -0.003 0.000 0.208 76 L C 2.825 179.571 176.870 -0.207 0.000 1.096 76 L CA 0.295 54.870 54.840 -0.442 0.000 0.779 76 L CB -0.185 41.205 42.059 -1.115 0.000 0.922 76 L HN -0.072 nan 8.230 nan 0.000 0.443 77 V N 0.114 119.997 119.914 -0.052 0.000 2.287 77 V HA -0.304 3.814 4.120 -0.003 0.000 0.248 77 V C 2.097 178.212 176.094 0.035 0.000 1.053 77 V CA 1.983 64.330 62.300 0.078 0.000 1.027 77 V CB -0.455 31.412 31.823 0.073 0.000 0.646 77 V HN 0.435 nan 8.190 nan 0.000 0.447 78 D N -0.367 120.028 120.400 -0.007 0.000 2.144 78 D HA -0.169 4.469 4.640 -0.003 0.000 0.199 78 D C 2.146 178.438 176.300 -0.013 0.000 0.984 78 D CA 1.261 55.256 54.000 -0.010 0.000 0.834 78 D CB -0.225 40.562 40.800 -0.022 0.000 0.955 78 D HN 0.417 nan 8.370 nan 0.000 0.465 79 K N 0.779 121.158 120.400 -0.034 0.000 2.026 79 K HA -0.100 4.218 4.320 -0.003 0.000 0.208 79 K C 1.945 178.550 176.600 0.008 0.000 1.048 79 K CA 0.874 57.142 56.287 -0.030 0.000 0.929 79 K CB 0.006 32.466 32.500 -0.068 0.000 0.713 79 K HN -0.059 nan 8.250 nan 0.000 0.439 80 V N 1.376 121.318 119.914 0.047 0.000 2.427 80 V HA -0.211 3.907 4.120 -0.003 0.000 0.248 80 V C 2.476 178.604 176.094 0.058 0.000 1.051 80 V CA 1.910 64.263 62.300 0.088 0.000 1.048 80 V CB -0.499 31.433 31.823 0.180 0.000 0.666 80 V HN 0.435 nan 8.190 nan 0.000 0.456 81 Q N 0.952 120.779 119.800 0.046 0.000 2.084 81 Q HA -0.211 4.127 4.340 -0.003 0.000 0.202 81 Q C 2.115 178.126 176.000 0.019 0.000 0.978 81 Q CA 1.878 57.699 55.803 0.031 0.000 0.844 81 Q CB -0.326 28.426 28.738 0.024 0.000 0.898 81 Q HN 0.597 nan 8.270 nan 0.000 0.426 82 K N 0.006 120.411 120.400 0.009 0.000 2.097 82 K HA -0.157 4.161 4.320 -0.003 0.000 0.206 82 K C 2.084 178.685 176.600 0.001 0.000 1.049 82 K CA 1.535 57.820 56.287 -0.003 0.000 0.933 82 K CB -0.078 32.413 32.500 -0.016 0.000 0.717 82 K HN 0.375 nan 8.250 nan 0.000 0.442 83 E N 0.908 121.115 120.200 0.013 0.000 2.106 83 E HA -0.140 4.208 4.350 -0.003 0.000 0.192 83 E C 2.056 178.677 176.600 0.034 0.000 0.984 83 E CA 0.812 57.224 56.400 0.021 0.000 0.806 83 E CB -0.072 29.646 29.700 0.030 0.000 0.750 83 E HN 0.230 nan 8.360 nan 0.000 0.458 84 L N 1.276 122.519 121.223 0.034 0.000 2.046 84 L HA -0.203 4.136 4.340 -0.003 0.000 0.208 84 L C 1.964 178.855 176.870 0.034 0.000 1.077 84 L CA 0.951 55.812 54.840 0.036 0.000 0.747 84 L CB -0.377 41.701 42.059 0.031 0.000 0.896 84 L HN 0.076 nan 8.230 nan 0.000 0.432 85 D N 0.255 120.669 120.400 0.022 0.000 2.149 85 D HA -0.170 4.468 4.640 -0.003 0.000 0.198 85 D C 2.219 178.529 176.300 0.018 0.000 0.990 85 D CA 1.369 55.377 54.000 0.013 0.000 0.839 85 D CB -0.062 40.739 40.800 0.001 0.000 0.948 85 D HN 0.357 nan 8.370 nan 0.000 0.460 86 I N 0.081 120.668 120.570 0.029 0.000 2.277 86 I HA -0.183 3.985 4.170 -0.003 0.000 0.243 86 I C 2.264 178.473 176.117 0.152 0.000 1.094 86 I CA 0.311 61.645 61.300 0.057 0.000 1.393 86 I CB -0.056 37.963 38.000 0.032 0.000 1.078 86 I HN -0.027 nan 8.210 nan 0.000 0.417 87 L N 1.078 122.390 121.223 0.149 0.000 2.083 87 L HA -0.192 4.147 4.340 -0.003 0.000 0.209 87 L C 2.252 179.239 176.870 0.195 0.000 1.083 87 L CA 1.873 56.840 54.840 0.212 0.000 0.752 87 L CB -0.696 41.432 42.059 0.114 0.000 0.899 87 L HN 0.196 nan 8.230 nan 0.000 0.433 88 E N -1.174 119.083 120.200 0.096 0.000 2.267 88 E HA -0.192 4.157 4.350 -0.003 0.000 0.197 88 E C 2.093 178.704 176.600 0.018 0.000 0.998 88 E CA 1.143 57.576 56.400 0.055 0.000 0.830 88 E CB -0.092 29.625 29.700 0.027 0.000 0.751 88 E HN 0.413 nan 8.360 nan 0.000 0.491 89 V N 0.187 120.080 119.914 -0.036 0.000 2.759 89 V HA -0.220 3.899 4.120 -0.003 0.000 0.256 89 V C 1.126 177.035 176.094 -0.308 0.000 1.080 89 V CA 1.479 63.658 62.300 -0.201 0.000 1.101 89 V CB -0.422 31.205 31.823 -0.325 0.000 0.698 89 V HN 0.329 nan 8.190 nan 0.000 0.477 90 Y N -1.064 119.254 120.300 0.030 0.000 2.457 90 Y HA 0.422 4.972 4.550 0.001 0.000 0.263 90 Y C 0.722 176.633 175.900 0.020 0.000 1.164 90 Y CA -0.083 58.034 58.100 0.028 0.000 1.274 90 Y CB 0.161 38.641 38.460 0.032 0.000 1.097 90 Y HN 0.151 nan 8.280 nan 0.000 0.523 91 L N 0.969 122.261 121.223 0.114 0.000 2.303 91 L HA 0.479 4.817 4.340 -0.003 0.000 0.266 91 L C -2.082 174.811 176.870 0.038 0.000 1.011 91 L CA -2.264 52.622 54.840 0.076 0.000 0.818 91 L CB 1.808 43.910 42.059 0.070 0.000 1.326 91 L HN -0.166 nan 8.230 nan 0.000 0.435 92 P HA 0.028 nan 4.420 nan 0.000 0.274 92 P C -0.915 176.394 177.300 0.014 0.000 1.256 92 P CA -0.475 62.636 63.100 0.018 0.000 0.795 92 P CB 0.508 32.218 31.700 0.017 0.000 1.038 93 E N 0.720 120.925 120.200 0.008 0.000 2.465 93 E HA -0.065 4.283 4.350 -0.003 0.000 0.260 93 E C -0.210 176.395 176.600 0.009 0.000 0.980 93 E CA -0.145 56.259 56.400 0.006 0.000 0.927 93 E CB 0.269 29.971 29.700 0.003 0.000 0.934 93 E HN 0.183 nan 8.360 nan 0.000 0.459 94 Q N 3.128 122.934 119.800 0.010 0.000 2.293 94 Q HA 0.252 4.590 4.340 -0.003 0.000 0.251 94 Q C -0.348 175.657 176.000 0.008 0.000 0.930 94 Q CA -0.132 55.677 55.803 0.011 0.000 0.893 94 Q CB 1.026 29.771 28.738 0.013 0.000 1.215 94 Q HN 0.550 nan 8.270 nan 0.000 0.425 95 L N 1.511 122.739 121.223 0.007 0.000 2.312 95 L HA 0.259 4.597 4.340 -0.003 0.000 0.281 95 L C 0.760 177.633 176.870 0.005 0.000 1.070 95 L CA -0.501 54.343 54.840 0.006 0.000 0.805 95 L CB 1.115 43.177 42.059 0.005 0.000 1.174 95 L HN 0.654 nan 8.230 nan 0.000 0.434 96 S N 0.852 116.555 115.700 0.004 0.000 2.593 96 S HA 0.052 4.520 4.470 -0.003 0.000 0.269 96 S C 0.910 175.512 174.600 0.003 0.000 1.334 96 S CA -0.483 57.719 58.200 0.004 0.000 1.015 96 S CB 1.232 64.434 63.200 0.003 0.000 0.912 96 S HN 0.781 nan 8.310 nan 0.000 0.541 97 E N 0.783 120.984 120.200 0.003 0.000 2.118 97 E HA -0.215 4.133 4.350 -0.003 0.000 0.195 97 E C 1.728 178.329 176.600 0.002 0.000 0.992 97 E CA 1.508 57.909 56.400 0.002 0.000 0.804 97 E CB -0.118 29.583 29.700 0.001 0.000 0.741 97 E HN 0.836 nan 8.360 nan 0.000 0.458 98 E N 0.142 120.343 120.200 0.002 0.000 2.072 98 E HA -0.191 4.157 4.350 -0.003 0.000 0.191 98 E C 2.029 178.630 176.600 0.002 0.000 0.985 98 E CA 1.065 57.466 56.400 0.001 0.000 0.801 98 E CB -0.012 29.689 29.700 0.001 0.000 0.750 98 E HN 0.375 nan 8.360 nan 0.000 0.452 99 E N 0.600 120.802 120.200 0.002 0.000 2.106 99 E HA -0.186 4.163 4.350 -0.003 0.000 0.192 99 E C 2.128 178.729 176.600 0.002 0.000 0.984 99 E CA 0.566 56.967 56.400 0.002 0.000 0.806 99 E CB -0.041 29.661 29.700 0.003 0.000 0.750 99 E HN 0.083 nan 8.360 nan 0.000 0.458 100 L N 1.409 122.633 121.223 0.002 0.000 2.056 100 L HA -0.134 4.204 4.340 -0.003 0.000 0.207 100 L C 2.111 178.982 176.870 0.002 0.000 1.078 100 L CA 1.666 56.508 54.840 0.002 0.000 0.749 100 L CB -0.208 41.852 42.059 0.003 0.000 0.901 100 L HN -0.098 nan 8.230 nan 0.000 0.433 101 R N -1.199 119.302 120.500 0.001 0.000 2.091 101 R HA -0.148 4.190 4.340 -0.003 0.000 0.238 101 R C 2.088 178.388 176.300 0.001 0.000 1.136 101 R CA 1.896 57.996 56.100 0.001 0.000 0.959 101 R CB -0.796 29.504 30.300 0.001 0.000 0.856 101 R HN 0.412 nan 8.270 nan 0.000 0.437 102 T N 1.241 115.796 114.554 0.001 0.000 2.684 102 T HA -0.117 4.232 4.350 -0.003 0.000 0.267 102 T C 1.857 176.558 174.700 0.001 0.000 1.036 102 T CA 1.286 63.387 62.100 0.001 0.000 1.148 102 T CB -0.131 68.738 68.868 0.001 0.000 0.863 102 T HN 0.167 nan 8.240 nan 0.000 0.436 103 I N 0.593 121.164 120.570 0.002 0.000 2.315 103 I HA -0.130 4.039 4.170 -0.003 0.000 0.248 103 I C 2.443 178.561 176.117 0.002 0.000 1.117 103 I CA 0.719 62.020 61.300 0.002 0.000 1.404 103 I CB -0.391 37.610 38.000 0.002 0.000 1.071 103 I HN 0.088 nan 8.210 nan 0.000 0.419 104 V N 1.365 121.280 119.914 0.001 0.000 2.287 104 V HA -0.294 3.824 4.120 -0.003 0.000 0.248 104 V C 2.187 178.282 176.094 0.001 0.000 1.053 104 V CA 2.037 64.338 62.300 0.001 0.000 1.027 104 V CB -0.801 31.023 31.823 0.001 0.000 0.646 104 V HN 0.461 nan 8.190 nan 0.000 0.447 105 N N -0.177 118.524 118.700 0.001 0.000 2.120 105 N HA -0.168 4.570 4.740 -0.003 0.000 0.188 105 N C 1.934 177.444 175.510 0.001 0.000 1.024 105 N CA 1.281 54.331 53.050 0.001 0.000 0.852 105 N CB -0.441 38.046 38.487 0.001 0.000 1.003 105 N HN 0.484 nan 8.380 nan 0.000 0.424 106 E N 0.716 120.916 120.200 0.001 0.000 2.085 106 E HA -0.117 4.231 4.350 -0.003 0.000 0.194 106 E C 1.242 177.842 176.600 0.001 0.000 0.994 106 E CA 1.212 57.612 56.400 0.001 0.000 0.801 106 E CB -0.051 29.650 29.700 0.001 0.000 0.743 106 E HN 0.314 nan 8.360 nan 0.000 0.453 107 T N 1.325 115.880 114.554 0.001 0.000 2.812 107 T HA -0.017 4.331 4.350 -0.003 0.000 0.264 107 T C 2.130 176.831 174.700 0.001 0.000 1.042 107 T CA 1.019 63.119 62.100 0.001 0.000 1.140 107 T CB -0.147 68.722 68.868 0.001 0.000 0.870 107 T HN 0.151 nan 8.240 nan 0.000 0.445 108 I N 1.458 122.028 120.570 0.001 0.000 2.208 108 I HA -0.216 3.952 4.170 -0.003 0.000 0.245 108 I C 2.921 179.038 176.117 0.001 0.000 1.097 108 I CA 1.145 62.445 61.300 0.001 0.000 1.363 108 I CB -0.470 37.531 38.000 0.001 0.000 1.051 108 I HN 0.210 nan 8.210 nan 0.000 0.413 109 A N 1.363 124.184 122.820 0.001 0.000 1.858 109 A HA -0.256 4.062 4.320 -0.003 0.000 0.216 109 A C 2.225 179.809 177.584 0.001 0.000 1.190 109 A CA 2.023 54.061 52.037 0.001 0.000 0.617 109 A CB -0.823 18.177 19.000 0.001 0.000 0.827 109 A HN 0.640 nan 8.150 nan 0.000 0.443 110 E N 0.347 120.548 120.200 0.001 0.000 2.204 110 E HA -0.116 4.233 4.350 -0.003 0.000 0.195 110 E C 1.419 178.020 176.600 0.001 0.000 0.990 110 E CA 1.635 58.035 56.400 0.001 0.000 0.821 110 E CB -0.590 29.110 29.700 0.001 0.000 0.750 110 E HN 0.617 nan 8.360 nan 0.000 0.477 111 V N -2.390 117.525 119.914 0.001 0.000 3.649 111 V HA 0.428 4.547 4.120 -0.003 0.000 0.275 111 V C 1.333 177.428 176.094 0.001 0.000 1.281 111 V CA 0.190 62.491 62.300 0.001 0.000 1.143 111 V CB -0.355 31.469 31.823 0.001 0.000 0.892 111 V HN 0.354 nan 8.190 nan 0.000 0.441 112 G N 0.131 108.931 108.800 0.001 0.000 2.176 112 G HA2 -0.099 3.860 3.960 -0.003 0.000 0.252 112 G HA3 -0.099 3.860 3.960 -0.003 0.000 0.252 112 G C 0.340 175.240 174.900 0.000 0.000 1.024 112 G CA 0.396 45.496 45.100 0.000 0.000 0.755 112 G HN 1.608 nan 8.290 nan 0.000 0.507 113 A N -0.615 122.205 122.820 0.000 0.000 2.304 113 A HA 0.892 5.210 4.320 -0.003 0.000 0.271 113 A C 1.294 178.878 177.584 0.000 0.000 1.091 113 A CA 0.957 52.994 52.037 0.000 0.000 0.812 113 A CB 0.910 19.910 19.000 0.000 0.000 1.056 113 A HN 1.739 nan 8.150 nan 0.000 0.489 114 S N -1.071 114.629 115.700 0.000 0.000 3.102 114 S HA 0.175 4.643 4.470 -0.003 0.000 0.265 114 S C 0.648 175.248 174.600 -0.000 0.000 1.072 114 S CA 0.668 58.868 58.200 0.000 0.000 0.946 114 S CB -0.782 62.418 63.200 0.000 0.000 0.901 114 S HN 1.756 nan 8.310 nan 0.000 0.437 115 S N 1.009 116.709 115.700 -0.000 0.000 2.726 115 S HA 0.588 5.057 4.470 -0.003 0.000 0.308 115 S C 0.320 174.920 174.600 -0.000 0.000 1.115 115 S CA -0.774 57.426 58.200 -0.000 0.000 0.965 115 S CB 1.692 64.892 63.200 -0.000 0.000 1.145 115 S HN 0.220 nan 8.310 nan 0.000 0.532 116 K N 0.262 120.662 120.400 -0.000 0.000 2.360 116 K HA -0.013 4.305 4.320 -0.003 0.000 0.201 116 K C 2.046 178.646 176.600 -0.000 0.000 1.046 116 K CA 1.061 57.347 56.287 -0.000 0.000 0.945 116 K CB -0.591 31.909 32.500 -0.000 0.000 0.750 116 K HN 0.699 nan 8.250 nan 0.000 0.464 117 A N 1.547 124.367 122.820 -0.000 0.000 2.125 117 A HA -0.155 4.164 4.320 -0.003 0.000 0.219 117 A C 1.115 178.699 177.584 0.000 0.000 1.156 117 A CA 1.440 53.477 52.037 -0.000 0.000 0.671 117 A CB -0.056 18.944 19.000 -0.000 0.000 0.794 117 A HN 0.182 nan 8.150 nan 0.000 0.459 118 D N -1.268 119.132 120.400 0.000 0.000 2.340 118 D HA 0.075 4.713 4.640 -0.003 0.000 0.217 118 D C 1.449 177.749 176.300 0.000 0.000 1.081 118 D CA 0.254 54.254 54.000 0.000 0.000 0.842 118 D CB 0.198 40.998 40.800 0.000 0.000 0.934 118 D HN 0.466 nan 8.370 nan 0.000 0.511 119 M N 1.264 120.864 119.600 0.000 0.000 2.082 119 M HA -0.123 4.355 4.480 -0.003 0.000 0.258 119 M C 1.987 178.287 176.300 0.000 0.000 1.069 119 M CA 2.051 57.352 55.300 0.000 0.000 1.102 119 M CB -0.686 31.914 32.600 0.000 0.000 1.336 119 M HN 0.020 nan 8.290 nan 0.000 0.404 120 G N -0.206 108.595 108.800 0.000 0.000 2.476 120 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.218 120 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.218 120 G C 1.597 176.498 174.900 0.001 0.000 1.164 120 G CA 1.403 46.504 45.100 0.001 0.000 0.768 120 G HN 0.601 nan 8.290 nan 0.000 0.560 121 K N -0.038 120.362 120.400 0.001 0.000 2.097 121 K HA -0.004 4.314 4.320 -0.003 0.000 0.205 121 K C 2.520 179.121 176.600 0.001 0.000 1.050 121 K CA 1.223 57.510 56.287 0.001 0.000 0.938 121 K CB -0.185 32.316 32.500 0.001 0.000 0.718 121 K HN 0.209 nan 8.250 nan 0.000 0.442 122 V N 1.348 121.263 119.914 0.001 0.000 2.307 122 V HA -0.238 3.881 4.120 -0.003 0.000 0.245 122 V C 2.479 178.574 176.094 0.001 0.000 1.045 122 V CA 1.405 63.705 62.300 0.001 0.000 1.024 122 V CB -0.339 31.485 31.823 0.001 0.000 0.651 122 V HN 0.394 nan 8.190 nan 0.000 0.449 123 M N 0.541 120.142 119.600 0.001 0.000 2.159 123 M HA -0.077 4.401 4.480 -0.003 0.000 0.263 123 M C 2.300 178.601 176.300 0.002 0.000 1.063 123 M CA 1.992 57.292 55.300 0.001 0.000 1.110 123 M CB -1.751 30.850 32.600 0.001 0.000 1.374 123 M HN 0.455 nan 8.290 nan 0.000 0.411 124 G N -0.466 108.335 108.800 0.002 0.000 2.408 124 G HA2 -0.006 3.952 3.960 -0.003 0.000 0.217 124 G HA3 -0.006 3.952 3.960 -0.003 0.000 0.217 124 G C 1.607 176.509 174.900 0.002 0.000 1.150 124 G CA 0.979 46.080 45.100 0.002 0.000 0.776 124 G HN 0.546 nan 8.290 nan 0.000 0.542 125 A N 0.067 122.888 122.820 0.002 0.000 2.021 125 A HA 0.318 4.636 4.320 -0.003 0.000 0.216 125 A C 2.232 179.818 177.584 0.002 0.000 1.163 125 A CA 0.758 52.796 52.037 0.002 0.000 0.676 125 A CB -0.164 18.837 19.000 0.002 0.000 0.818 125 A HN 0.369 nan 8.150 nan 0.000 0.453 126 I N -1.129 119.442 120.570 0.002 0.000 2.584 126 I HA -0.136 4.032 4.170 -0.003 0.000 0.255 126 I C 2.073 178.192 176.117 0.003 0.000 1.145 126 I CA 0.663 61.965 61.300 0.003 0.000 1.462 126 I CB -0.006 37.995 38.000 0.002 0.000 1.102 126 I HN 0.176 nan 8.210 nan 0.000 0.433 127 M N 0.915 120.517 119.600 0.003 0.000 2.106 127 M HA -0.143 4.335 4.480 -0.003 0.000 0.259 127 M C -0.421 175.882 176.300 0.005 0.000 1.068 127 M CA 2.018 57.320 55.300 0.004 0.000 1.100 127 M CB -2.600 30.003 32.600 0.004 0.000 1.351 127 M HN 0.087 nan 8.290 nan 0.000 0.404 128 P HA -0.140 nan 4.420 nan 0.000 0.220 128 P C 1.096 178.399 177.300 0.005 0.000 1.148 128 P CA 1.329 64.432 63.100 0.005 0.000 0.803 128 P CB -0.089 31.614 31.700 0.004 0.000 0.782 129 K N -0.964 119.439 120.400 0.004 0.000 2.262 129 K HA 0.048 4.366 4.320 -0.003 0.000 0.200 129 K C 1.526 178.129 176.600 0.005 0.000 1.049 129 K CA 1.205 57.494 56.287 0.004 0.000 0.979 129 K CB 0.043 32.545 32.500 0.004 0.000 0.773 129 K HN 0.149 nan 8.250 nan 0.000 0.474 130 V N -0.938 118.980 119.914 0.005 0.000 3.548 130 V HA 0.105 4.224 4.120 -0.003 0.000 0.279 130 V C 0.220 176.318 176.094 0.008 0.000 1.446 130 V CA -0.658 61.646 62.300 0.006 0.000 1.023 130 V CB -0.389 31.437 31.823 0.005 0.000 0.820 130 V HN 0.100 nan 8.190 nan 0.000 0.438 131 K N 1.830 122.234 120.400 0.008 0.000 2.511 131 K HA 0.369 4.687 4.320 -0.003 0.000 0.280 131 K C 1.142 177.750 176.600 0.012 0.000 1.008 131 K CA 0.883 57.175 56.287 0.009 0.000 1.050 131 K CB 0.162 32.668 32.500 0.009 0.000 0.889 131 K HN 0.972 nan 8.250 nan 0.000 0.484 132 G N 2.986 111.794 108.800 0.014 0.000 2.212 132 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.266 132 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.266 132 G C 0.662 175.573 174.900 0.019 0.000 0.978 132 G CA 0.707 45.819 45.100 0.019 0.000 0.632 132 G HN 0.709 nan 8.290 nan 0.000 0.537 133 K N 0.092 120.501 120.400 0.014 0.000 2.353 133 K HA 0.632 4.950 4.320 -0.003 0.000 0.195 133 K C 0.701 177.308 176.600 0.011 0.000 1.031 133 K CA 0.761 57.055 56.287 0.013 0.000 1.079 133 K CB 0.944 33.450 32.500 0.010 0.000 0.857 133 K HN 0.853 nan 8.250 nan 0.000 0.535 134 A N 1.151 123.977 122.820 0.010 0.000 2.612 134 A HA 0.249 4.567 4.320 -0.003 0.000 0.293 134 A C -1.926 175.663 177.584 0.008 0.000 1.075 134 A CA -0.882 51.160 52.037 0.008 0.000 0.680 134 A CB 1.193 20.196 19.000 0.006 0.000 1.279 134 A HN 0.092 nan 8.150 nan 0.000 0.411 135 D N 0.813 121.216 120.400 0.006 0.000 2.425 135 D HA 0.396 5.034 4.640 -0.003 0.000 0.247 135 D C 1.600 177.902 176.300 0.003 0.000 1.147 135 D CA 1.361 55.363 54.000 0.004 0.000 0.879 135 D CB 1.149 41.950 40.800 0.002 0.000 1.179 135 D HN 0.645 nan 8.370 nan 0.000 0.456 136 G N 2.268 111.070 108.800 0.003 0.000 2.505 136 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.220 136 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.220 136 G C 1.583 176.483 174.900 0.001 0.000 1.145 136 G CA 0.989 46.090 45.100 0.002 0.000 0.761 136 G HN 0.532 nan 8.290 nan 0.000 0.571 137 S N 0.210 115.910 115.700 -0.001 0.000 2.359 137 S HA -0.129 4.339 4.470 -0.003 0.000 0.224 137 S C 2.168 176.767 174.600 -0.002 0.000 1.035 137 S CA 1.249 59.448 58.200 -0.002 0.000 1.018 137 S CB -0.345 62.853 63.200 -0.004 0.000 0.876 137 S HN 0.256 nan 8.310 nan 0.000 0.448 138 L N 1.882 123.104 121.223 -0.001 0.000 2.046 138 L HA 0.006 4.344 4.340 -0.003 0.000 0.208 138 L C 1.904 178.774 176.870 -0.000 0.000 1.077 138 L CA 1.449 56.289 54.840 -0.001 0.000 0.747 138 L CB -0.649 41.410 42.059 -0.000 0.000 0.896 138 L HN 0.299 nan 8.230 nan 0.000 0.432 139 I N -0.394 120.177 120.570 0.001 0.000 2.099 139 I HA -0.353 3.815 4.170 -0.003 0.000 0.239 139 I C 2.275 178.392 176.117 0.001 0.000 1.066 139 I CA 1.643 62.944 61.300 0.001 0.000 1.324 139 I CB -0.628 37.373 38.000 0.002 0.000 1.037 139 I HN 0.380 nan 8.210 nan 0.000 0.401 140 N N 0.892 119.592 118.700 0.000 0.000 2.149 140 N HA -0.244 4.494 4.740 -0.003 0.000 0.188 140 N C 1.864 177.374 175.510 -0.001 0.000 1.019 140 N CA 1.375 54.425 53.050 -0.000 0.000 0.857 140 N CB -0.224 38.262 38.487 -0.001 0.000 0.997 140 N HN 0.399 nan 8.380 nan 0.000 0.426 141 K N 1.308 121.707 120.400 -0.001 0.000 2.026 141 K HA -0.069 4.250 4.320 -0.003 0.000 0.208 141 K C 2.148 178.748 176.600 -0.001 0.000 1.048 141 K CA 0.875 57.161 56.287 -0.002 0.000 0.929 141 K CB -0.087 32.412 32.500 -0.002 0.000 0.713 141 K HN 0.087 nan 8.250 nan 0.000 0.439 142 L N 0.597 121.820 121.223 -0.001 0.000 2.109 142 L HA -0.130 4.209 4.340 -0.003 0.000 0.207 142 L C 2.400 179.270 176.870 -0.000 0.000 1.086 142 L CA 0.516 55.356 54.840 -0.000 0.000 0.760 142 L CB -0.252 41.807 42.059 0.000 0.000 0.910 142 L HN 0.050 nan 8.230 nan 0.000 0.437 143 V N -1.005 118.909 119.914 0.000 0.000 2.270 143 V HA -0.290 3.828 4.120 -0.003 0.000 0.245 143 V C 2.694 178.788 176.094 -0.000 0.000 1.043 143 V CA 2.031 64.331 62.300 0.000 0.000 1.014 143 V CB -0.278 31.545 31.823 0.000 0.000 0.645 143 V HN 0.426 nan 8.190 nan 0.000 0.447 144 S N -0.310 115.389 115.700 -0.000 0.000 2.359 144 S HA -0.230 4.238 4.470 -0.003 0.000 0.224 144 S C 2.231 176.831 174.600 -0.001 0.000 1.035 144 S CA 2.223 60.422 58.200 -0.001 0.000 1.018 144 S CB -0.337 62.863 63.200 -0.001 0.000 0.876 144 S HN 0.619 nan 8.310 nan 0.000 0.448 145 S N 0.602 116.301 115.700 -0.001 0.000 2.399 145 S HA -0.095 4.373 4.470 -0.003 0.000 0.231 145 S C 1.884 176.484 174.600 -0.001 0.000 1.022 145 S CA 1.347 59.547 58.200 -0.001 0.000 0.983 145 S CB -0.384 62.815 63.200 -0.001 0.000 0.803 145 S HN 0.578 nan 8.310 nan 0.000 0.480 146 Q N 0.496 120.295 119.800 -0.000 0.000 2.432 146 Q HA 0.219 4.557 4.340 -0.003 0.000 0.205 146 Q C 0.060 176.060 176.000 -0.000 0.000 0.945 146 Q CA 0.423 56.226 55.803 -0.000 0.000 0.924 146 Q CB -0.074 28.664 28.738 -0.000 0.000 1.016 146 Q HN 0.443 nan 8.270 nan 0.000 0.503 147 L N 0.987 122.209 121.223 -0.000 0.000 2.357 147 L HA 0.353 4.691 4.340 -0.003 0.000 0.273 147 L C 0.550 177.420 176.870 -0.000 0.000 1.080 147 L CA -0.697 54.143 54.840 -0.000 0.000 0.803 147 L CB 1.395 43.454 42.059 -0.000 0.000 1.174 147 L HN 0.112 nan 8.230 nan 0.000 0.443 148 S N 0.000 115.700 115.700 -0.000 0.000 2.498 148 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 148 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 148 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517