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 3ne9_1_B DATA FIRST_RESID 5 DATA SEQUENCE REAXTVGVDL VHIPGFAEQL SRPGSTFEQV FSPLERRHAQ TRRSXXXXXX DATA SEQUENCE XXXXXGSRTE HLAGRWAAKE AFIKAWSQAI YGKPPVIEPD LVNFAEIEVL DATA SEQUENCE PDRWGRVALQ LKGEVAAKLQ ESIGDVELAL SISHDGDYAT ALCLLRYQR 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.244 176.300 -0.093 0.000 0.893 5 R CA 0.000 56.063 56.100 -0.061 0.000 0.921 5 R CB 0.000 30.264 30.300 -0.060 0.000 0.687 6 E N 0.836 120.972 120.200 -0.106 0.000 2.204 6 E HA 0.674 5.024 4.350 0.000 0.000 0.276 6 E C -0.924 175.535 176.600 -0.235 0.000 0.974 6 E CA -0.543 55.763 56.400 -0.156 0.000 0.815 6 E CB 1.620 31.259 29.700 -0.100 0.000 1.119 6 E HN 0.591 nan 8.360 nan 0.000 0.393 10 V N -0.431 119.517 119.914 0.057 0.000 2.925 10 V HA 0.903 5.023 4.120 0.000 0.000 0.311 10 V C -0.199 175.913 176.094 0.029 0.000 1.104 10 V CA 0.185 62.510 62.300 0.042 0.000 0.954 10 V CB 2.044 33.888 31.823 0.035 0.000 1.022 10 V HN 1.630 nan 8.190 nan 0.000 0.427 11 G N 3.656 112.472 108.800 0.027 0.000 2.739 11 G HA2 0.633 4.593 3.960 0.000 0.000 0.291 11 G HA3 0.633 4.593 3.960 0.000 0.000 0.291 11 G C -1.238 173.673 174.900 0.019 0.000 1.478 11 G CA -0.178 44.931 45.100 0.016 0.000 1.062 11 G HN 1.160 nan 8.290 nan 0.000 0.532 12 V N -0.269 119.652 119.914 0.011 0.000 2.864 12 V HA 0.952 5.072 4.120 0.000 0.000 0.314 12 V C -1.008 175.084 176.094 -0.003 0.000 1.073 12 V CA -1.147 61.158 62.300 0.008 0.000 0.956 12 V CB 2.144 33.973 31.823 0.010 0.000 1.023 12 V HN 0.665 nan 8.190 nan 0.000 0.435 13 D N 1.274 121.671 120.400 -0.005 0.000 2.655 13 D HA 0.718 5.358 4.640 0.000 0.000 0.229 13 D C -1.893 174.414 176.300 0.010 0.000 1.229 13 D CA -0.385 53.604 54.000 -0.018 0.000 0.807 13 D CB 2.311 43.063 40.800 -0.080 0.000 1.514 13 D HN 0.862 nan 8.370 nan 0.000 0.444 14 L N 2.553 123.800 121.223 0.040 0.000 2.431 14 L HA 0.781 5.121 4.340 0.000 0.000 0.266 14 L C -1.843 175.116 176.870 0.149 0.000 0.978 14 L CA -0.654 54.246 54.840 0.101 0.000 0.822 14 L CB 2.011 44.129 42.059 0.099 0.000 1.310 14 L HN 0.339 nan 8.230 nan 0.000 0.409 15 V N 3.910 123.935 119.914 0.186 0.000 2.577 15 V HA 0.347 4.467 4.120 0.000 0.000 0.303 15 V C -0.657 175.549 176.094 0.187 0.000 1.042 15 V CA -0.636 61.775 62.300 0.186 0.000 0.872 15 V CB 1.642 33.513 31.823 0.079 0.000 0.998 15 V HN 0.821 nan 8.190 nan 0.000 0.423 16 H N 5.062 124.161 119.070 0.049 0.000 2.846 16 H HA 0.340 4.896 4.556 0.000 0.000 0.278 16 H C 0.712 175.982 175.328 -0.097 0.000 1.117 16 H CA -0.329 55.572 56.048 -0.246 0.000 1.406 16 H CB 1.063 30.727 29.762 -0.163 0.000 1.445 16 H HN 0.696 nan 8.280 nan 0.000 0.469 17 I N 6.453 126.808 120.570 -0.357 0.000 2.286 17 I HA -0.159 4.011 4.170 0.000 0.000 0.248 17 I C -0.816 175.159 176.117 -0.236 0.000 1.115 17 I CA 0.372 61.553 61.300 -0.197 0.000 1.392 17 I CB -1.191 36.707 38.000 -0.170 0.000 1.065 17 I HN 0.517 nan 8.210 nan 0.000 0.418 18 P HA -0.125 nan 4.420 nan 0.000 0.216 18 P C 1.681 178.837 177.300 -0.240 0.000 1.153 18 P CA 1.694 64.575 63.100 -0.365 0.000 0.848 18 P CB -0.204 31.252 31.700 -0.407 0.000 0.787 19 G N -1.054 107.588 108.800 -0.262 0.000 2.408 19 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 19 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 19 G C 1.414 176.360 174.900 0.076 0.000 1.150 19 G CA 0.301 45.424 45.100 0.037 0.000 0.776 19 G HN 0.232 nan 8.290 nan 0.000 0.542 20 F N 2.368 122.275 119.950 -0.072 0.000 2.113 20 F HA 0.102 4.629 4.527 0.000 0.000 0.297 20 F C 2.790 178.509 175.800 -0.134 0.000 1.103 20 F CA 1.446 59.399 58.000 -0.078 0.000 1.248 20 F CB -0.270 38.672 39.000 -0.097 0.000 0.999 20 F HN 0.227 nan 8.300 nan 0.000 0.475 21 A N 1.015 123.766 122.820 -0.115 0.000 1.903 21 A HA -0.328 3.992 4.320 0.000 0.000 0.219 21 A C 1.970 179.428 177.584 -0.209 0.000 1.191 21 A CA 2.356 54.273 52.037 -0.200 0.000 0.638 21 A CB -1.203 17.747 19.000 -0.082 0.000 0.823 21 A HN 0.671 nan 8.150 nan 0.000 0.451 22 E N 0.313 120.438 120.200 -0.126 0.000 2.110 22 E HA -0.236 4.114 4.350 0.000 0.000 0.193 22 E C 1.869 178.413 176.600 -0.094 0.000 0.988 22 E CA 1.774 58.122 56.400 -0.086 0.000 0.804 22 E CB -0.713 28.964 29.700 -0.039 0.000 0.745 22 E HN 0.766 nan 8.360 nan 0.000 0.458 23 Q N -0.201 119.540 119.800 -0.098 0.000 2.172 23 Q HA -0.019 4.321 4.340 0.000 0.000 0.200 23 Q C 2.173 178.133 176.000 -0.068 0.000 0.964 23 Q CA 1.061 56.844 55.803 -0.033 0.000 0.855 23 Q CB -0.196 28.611 28.738 0.114 0.000 0.918 23 Q HN 0.278 nan 8.270 nan 0.000 0.444 24 L N 0.970 121.990 121.223 -0.338 0.000 2.046 24 L HA -0.160 4.180 4.340 0.000 0.000 0.208 24 L C 2.275 179.038 176.870 -0.178 0.000 1.077 24 L CA 2.242 56.852 54.840 -0.384 0.000 0.747 24 L CB -0.502 41.113 42.059 -0.741 0.000 0.896 24 L HN 0.214 nan 8.230 nan 0.000 0.432 25 S N -1.183 114.421 115.700 -0.160 0.000 2.501 25 S HA -0.022 4.448 4.470 0.000 0.000 0.220 25 S C 1.322 175.883 174.600 -0.065 0.000 0.997 25 S CA -0.430 57.711 58.200 -0.099 0.000 0.919 25 S CB -0.454 62.689 63.200 -0.095 0.000 0.778 25 S HN 0.447 nan 8.310 nan 0.000 0.523 26 R N 2.705 123.169 120.500 -0.060 0.000 2.566 26 R HA 0.091 4.431 4.340 0.000 0.000 0.273 26 R C -2.755 173.524 176.300 -0.035 0.000 0.981 26 R CA -0.858 55.217 56.100 -0.042 0.000 1.091 26 R CB -0.104 30.172 30.300 -0.039 0.000 0.924 26 R HN 0.174 nan 8.270 nan 0.000 0.411 27 P HA 0.142 nan 4.420 nan 0.000 0.276 27 P C -0.515 176.771 177.300 -0.023 0.000 1.235 27 P CA 0.347 63.433 63.100 -0.024 0.000 0.772 27 P CB 1.339 33.027 31.700 -0.020 0.000 0.871 28 G N 1.825 110.613 108.800 -0.019 0.000 2.272 28 G HA2 -0.234 3.726 3.960 0.000 0.000 0.280 28 G HA3 -0.234 3.726 3.960 0.000 0.000 0.280 28 G C 0.358 175.241 174.900 -0.029 0.000 1.067 28 G CA -0.001 45.087 45.100 -0.020 0.000 0.902 28 G HN 0.658 nan 8.290 nan 0.000 0.500 29 S N -0.985 114.699 115.700 -0.027 0.000 2.549 29 S HA 0.452 4.922 4.470 0.000 0.000 0.279 29 S C 1.939 176.506 174.600 -0.055 0.000 1.321 29 S CA 0.917 59.094 58.200 -0.039 0.000 1.054 29 S CB 1.053 64.249 63.200 -0.008 0.000 0.899 29 S HN 0.882 nan 8.310 nan 0.000 0.497 30 T N 4.038 118.516 114.554 -0.127 0.000 2.714 30 T HA -0.186 4.164 4.350 0.000 0.000 0.268 30 T C 1.177 175.744 174.700 -0.223 0.000 1.036 30 T CA 1.745 63.716 62.100 -0.215 0.000 1.148 30 T CB -0.492 68.157 68.868 -0.365 0.000 0.856 30 T HN 0.625 nan 8.240 nan 0.000 0.462 31 F N 1.876 121.696 119.950 -0.216 0.000 2.771 31 F HA 0.177 4.704 4.527 0.000 0.000 0.299 31 F C 2.007 177.736 175.800 -0.120 0.000 1.177 31 F CA 0.241 58.075 58.000 -0.275 0.000 1.450 31 F CB -0.363 38.432 39.000 -0.341 0.000 1.114 31 F HN 0.592 nan 8.300 nan 0.000 0.587 32 E N -0.668 119.583 120.200 0.086 0.000 2.051 32 E HA -0.219 4.131 4.350 0.000 0.000 0.189 32 E C 1.594 178.262 176.600 0.113 0.000 0.979 32 E CA 0.919 57.385 56.400 0.109 0.000 0.803 32 E CB -0.555 29.184 29.700 0.065 0.000 0.761 32 E HN 0.230 nan 8.360 nan 0.000 0.451 33 Q N 0.744 120.581 119.800 0.062 0.000 2.500 33 Q HA 0.005 4.345 4.340 0.000 0.000 0.213 33 Q C 1.950 177.986 176.000 0.060 0.000 0.974 33 Q CA 0.582 56.425 55.803 0.066 0.000 0.918 33 Q CB 0.188 28.957 28.738 0.053 0.000 0.980 33 Q HN 0.181 nan 8.270 nan 0.000 0.505 34 V N -0.281 119.606 119.914 -0.045 0.000 2.548 34 V HA -0.111 4.009 4.120 0.000 0.000 0.249 34 V C 0.345 176.262 176.094 -0.295 0.000 1.055 34 V CA 1.087 63.273 62.300 -0.191 0.000 1.065 34 V CB -0.165 31.364 31.823 -0.490 0.000 0.681 34 V HN 0.170 nan 8.190 nan 0.000 0.462 35 F N 0.359 120.432 119.950 0.206 0.000 2.397 35 F HA 0.495 5.022 4.527 0.000 0.000 0.331 35 F C 0.860 176.743 175.800 0.138 0.000 1.090 35 F CA -0.952 57.154 58.000 0.176 0.000 1.065 35 F CB 0.858 39.944 39.000 0.143 0.000 1.184 35 F HN -0.064 nan 8.300 nan 0.000 0.499 36 S N 1.896 117.787 115.700 0.317 0.000 2.603 36 S HA 0.325 4.795 4.470 0.000 0.000 0.268 36 S C -2.020 172.687 174.600 0.177 0.000 1.317 36 S CA -1.085 57.232 58.200 0.196 0.000 1.012 36 S CB 1.314 64.602 63.200 0.147 0.000 0.926 36 S HN 0.366 nan 8.310 nan 0.000 0.539 37 P HA -0.142 nan 4.420 nan 0.000 0.215 37 P C 1.724 179.081 177.300 0.095 0.000 1.157 37 P CA 0.807 63.965 63.100 0.097 0.000 0.874 37 P CB -0.087 31.655 31.700 0.069 0.000 0.790 38 L N -0.022 121.255 121.223 0.091 0.000 1.989 38 L HA -0.233 4.107 4.340 0.000 0.000 0.211 38 L C 2.275 179.225 176.870 0.133 0.000 1.071 38 L CA 1.978 56.872 54.840 0.091 0.000 0.749 38 L CB -0.824 41.273 42.059 0.063 0.000 0.890 38 L HN -0.079 nan 8.230 nan 0.000 0.431 39 E N -0.556 119.740 120.200 0.160 0.000 2.058 39 E HA -0.253 4.097 4.350 0.000 0.000 0.194 39 E C 2.255 178.944 176.600 0.149 0.000 0.997 39 E CA 1.421 57.939 56.400 0.197 0.000 0.801 39 E CB -0.214 29.645 29.700 0.265 0.000 0.746 39 E HN 0.491 nan 8.360 nan 0.000 0.450 40 R N 0.801 121.379 120.500 0.129 0.000 2.091 40 R HA -0.160 4.180 4.340 0.000 0.000 0.238 40 R C 2.466 178.785 176.300 0.032 0.000 1.136 40 R CA 1.811 57.948 56.100 0.062 0.000 0.959 40 R CB -0.372 29.982 30.300 0.089 0.000 0.856 40 R HN 0.243 nan 8.270 nan 0.000 0.437 41 R N -0.693 119.840 120.500 0.054 0.000 2.073 41 R HA -0.092 4.248 4.340 0.000 0.000 0.229 41 R C 2.152 178.456 176.300 0.007 0.000 1.120 41 R CA 1.497 57.612 56.100 0.025 0.000 0.967 41 R CB -0.846 29.474 30.300 0.033 0.000 0.862 41 R HN 0.273 nan 8.270 nan 0.000 0.436 42 H N 1.479 120.539 119.070 -0.016 0.000 2.390 42 H HA -0.047 4.509 4.556 -0.000 0.000 0.298 42 H C 1.960 177.210 175.328 -0.129 0.000 1.106 42 H CA 1.928 57.954 56.048 -0.036 0.000 1.297 42 H CB -0.174 29.606 29.762 0.030 0.000 1.375 42 H HN 0.376 nan 8.280 nan 0.000 0.509 43 A N 0.081 122.824 122.820 -0.128 0.000 2.172 43 A HA -0.126 4.194 4.320 0.000 0.000 0.216 43 A C 2.046 179.474 177.584 -0.260 0.000 1.154 43 A CA 1.238 53.111 52.037 -0.273 0.000 0.701 43 A CB -0.163 18.782 19.000 -0.093 0.000 0.789 43 A HN 0.535 nan 8.150 nan 0.000 0.465 44 Q N -0.331 119.352 119.800 -0.194 0.000 2.269 44 Q HA -0.050 4.290 4.340 0.000 0.000 0.201 44 Q C 1.205 177.096 176.000 -0.182 0.000 0.946 44 Q CA 1.312 57.023 55.803 -0.152 0.000 0.877 44 Q CB -0.689 27.992 28.738 -0.095 0.000 0.963 44 Q HN 0.755 nan 8.270 nan 0.000 0.472 45 T N -1.444 112.958 114.554 -0.252 0.000 4.210 45 T HA 0.309 4.659 4.350 0.000 0.000 0.229 45 T C 0.716 175.254 174.700 -0.270 0.000 0.813 45 T CA 0.051 62.000 62.100 -0.252 0.000 0.888 45 T CB 0.055 68.742 68.868 -0.303 0.000 1.327 45 T HN 0.042 nan 8.240 nan 0.000 0.739 46 R N -0.038 120.332 120.500 -0.216 0.000 2.843 46 R HA 0.163 4.503 4.340 0.000 0.000 0.045 46 R C 0.122 176.342 176.300 -0.133 0.000 0.808 46 R CA -0.000 55.983 56.100 -0.194 0.000 2.872 46 R CB -0.028 30.101 30.300 -0.285 0.000 1.270 46 R HN 0.499 nan 8.270 nan 0.000 0.510 47 R N 2.585 123.008 120.500 -0.129 0.000 2.638 47 R HA 0.085 4.425 4.340 0.000 0.000 0.268 47 R C 0.033 176.288 176.300 -0.075 0.000 1.006 47 R CA 0.926 56.963 56.100 -0.105 0.000 1.088 47 R CB 0.123 30.365 30.300 -0.096 0.000 0.950 47 R HN 0.315 nan 8.270 nan 0.000 0.419 61 S N -1.539 114.137 115.700 -0.040 0.000 2.501 61 S HA 0.021 4.491 4.470 0.000 0.000 0.250 61 S C 1.906 176.472 174.600 -0.056 0.000 0.959 61 S CA 1.151 59.323 58.200 -0.047 0.000 1.250 61 S CB -0.369 62.812 63.200 -0.032 0.000 0.933 61 S HN 0.843 nan 8.310 nan 0.000 0.420 62 R N 0.911 121.373 120.500 -0.065 0.000 2.115 62 R HA 0.096 4.436 4.340 0.000 0.000 0.226 62 R C 1.570 177.853 176.300 -0.029 0.000 1.100 62 R CA 1.993 58.047 56.100 -0.077 0.000 0.980 62 R CB -1.152 29.081 30.300 -0.113 0.000 0.875 62 R HN 0.252 nan 8.270 nan 0.000 0.445 63 T N 1.352 115.892 114.554 -0.023 0.000 2.833 63 T HA -0.107 4.243 4.350 0.000 0.000 0.269 63 T C 1.270 175.971 174.700 0.002 0.000 1.054 63 T CA 1.825 63.950 62.100 0.042 0.000 1.135 63 T CB -0.096 68.791 68.868 0.031 0.000 0.869 63 T HN 0.494 nan 8.240 nan 0.000 0.466 64 E N -0.123 120.012 120.200 -0.108 0.000 2.150 64 E HA -0.142 4.208 4.350 0.000 0.000 0.193 64 E C 2.018 178.415 176.600 -0.338 0.000 0.985 64 E CA 0.903 57.124 56.400 -0.298 0.000 0.814 64 E CB -0.152 29.266 29.700 -0.470 0.000 0.752 64 E HN 0.607 nan 8.360 nan 0.000 0.466 65 H N 0.691 119.595 119.070 -0.275 0.000 2.293 65 H HA -0.103 4.453 4.556 0.000 0.000 0.300 65 H C 1.883 177.104 175.328 -0.178 0.000 1.082 65 H CA 1.257 57.191 56.048 -0.189 0.000 1.308 65 H CB -0.023 29.662 29.762 -0.127 0.000 1.375 65 H HN 0.021 nan 8.280 nan 0.000 0.495 66 L N 0.491 121.630 121.223 -0.140 0.000 2.131 66 L HA -0.016 4.324 4.340 0.000 0.000 0.210 66 L C 2.623 179.326 176.870 -0.278 0.000 1.092 66 L CA 1.646 56.327 54.840 -0.266 0.000 0.759 66 L CB -1.370 40.546 42.059 -0.239 0.000 0.903 66 L HN 0.509 nan 8.230 nan 0.000 0.435 67 A N -0.658 121.807 122.820 -0.593 0.000 1.908 67 A HA -0.126 4.194 4.320 0.000 0.000 0.218 67 A C 2.424 179.752 177.584 -0.427 0.000 1.181 67 A CA 1.701 53.103 52.037 -1.057 0.000 0.627 67 A CB -1.307 17.163 19.000 -0.883 0.000 0.818 67 A HN 0.434 nan 8.150 nan 0.000 0.445 68 G N -0.762 107.875 108.800 -0.271 0.000 2.418 68 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 68 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 68 G C 1.683 176.541 174.900 -0.069 0.000 1.158 68 G CA 1.134 46.156 45.100 -0.129 0.000 0.771 68 G HN 0.455 nan 8.290 nan 0.000 0.545 69 R N -0.522 119.940 120.500 -0.063 0.000 2.081 69 R HA -0.047 4.293 4.340 0.000 0.000 0.235 69 R C 2.150 178.628 176.300 0.296 0.000 1.131 69 R CA 1.151 57.327 56.100 0.127 0.000 0.960 69 R CB -0.861 29.573 30.300 0.223 0.000 0.856 69 R HN 0.678 nan 8.270 nan 0.000 0.436 70 W N 0.703 122.071 121.300 0.113 0.000 2.374 70 W HA -0.167 4.493 4.660 -0.000 0.000 0.288 70 W C 1.601 178.134 176.519 0.023 0.000 1.218 70 W CA 1.085 58.473 57.345 0.072 0.000 1.245 70 W CB -0.045 29.432 29.460 0.028 0.000 1.126 70 W HN 0.204 nan 8.180 nan 0.000 0.545 71 A N 1.151 123.908 122.820 -0.106 0.000 1.902 71 A HA -0.125 4.195 4.320 0.000 0.000 0.217 71 A C 2.109 179.628 177.584 -0.109 0.000 1.181 71 A CA 2.502 54.436 52.037 -0.172 0.000 0.623 71 A CB -1.299 17.657 19.000 -0.073 0.000 0.818 71 A HN 0.327 nan 8.150 nan 0.000 0.443 72 A N -0.279 122.528 122.820 -0.021 0.000 1.930 72 A HA -0.111 4.209 4.320 0.000 0.000 0.217 72 A C 2.080 179.709 177.584 0.075 0.000 1.175 72 A CA 1.676 53.735 52.037 0.037 0.000 0.627 72 A CB -0.370 18.664 19.000 0.056 0.000 0.815 72 A HN 0.556 nan 8.150 nan 0.000 0.443 73 K N -0.189 120.246 120.400 0.059 0.000 2.097 73 K HA -0.117 4.203 4.320 0.000 0.000 0.205 73 K C 1.886 178.561 176.600 0.124 0.000 1.050 73 K CA 1.475 57.867 56.287 0.176 0.000 0.938 73 K CB -0.123 32.544 32.500 0.280 0.000 0.718 73 K HN 0.597 nan 8.250 nan 0.000 0.442 74 E N 0.620 120.686 120.200 -0.223 0.000 2.072 74 E HA -0.119 4.231 4.350 0.000 0.000 0.190 74 E C 2.146 178.709 176.600 -0.062 0.000 0.982 74 E CA 0.777 57.025 56.400 -0.253 0.000 0.803 74 E CB -0.059 29.306 29.700 -0.558 0.000 0.755 74 E HN 0.297 nan 8.360 nan 0.000 0.453 75 A N 1.586 124.387 122.820 -0.031 0.000 1.865 75 A HA -0.230 4.090 4.320 0.000 0.000 0.217 75 A C 2.019 179.644 177.584 0.068 0.000 1.191 75 A CA 1.455 53.503 52.037 0.020 0.000 0.623 75 A CB -0.970 18.050 19.000 0.034 0.000 0.826 75 A HN 0.363 nan 8.150 nan 0.000 0.444 76 F N 0.770 120.740 119.950 0.034 0.000 2.063 76 F HA -0.263 4.264 4.527 0.000 0.000 0.298 76 F C 1.967 177.851 175.800 0.141 0.000 1.109 76 F CA 2.108 60.151 58.000 0.073 0.000 1.212 76 F CB -0.180 38.861 39.000 0.067 0.000 0.973 76 F HN 0.172 nan 8.300 nan 0.000 0.480 77 I N 0.820 121.317 120.570 -0.121 0.000 2.264 77 I HA -0.284 3.886 4.170 0.000 0.000 0.248 77 I C 2.320 178.343 176.117 -0.156 0.000 1.111 77 I CA 1.531 62.749 61.300 -0.137 0.000 1.382 77 I CB -1.290 36.761 38.000 0.086 0.000 1.060 77 I HN 0.306 nan 8.210 nan 0.000 0.418 78 K N 0.474 120.817 120.400 -0.095 0.000 2.025 78 K HA -0.092 4.228 4.320 0.000 0.000 0.207 78 K C 2.160 178.720 176.600 -0.066 0.000 1.049 78 K CA 1.473 57.720 56.287 -0.065 0.000 0.933 78 K CB -0.111 32.370 32.500 -0.032 0.000 0.714 78 K HN 0.268 nan 8.250 nan 0.000 0.438 79 A N 0.808 123.578 122.820 -0.084 0.000 1.969 79 A HA -0.181 4.139 4.320 0.000 0.000 0.218 79 A C 1.833 179.383 177.584 -0.057 0.000 1.169 79 A CA 1.062 53.067 52.037 -0.054 0.000 0.635 79 A CB -0.677 18.303 19.000 -0.032 0.000 0.810 79 A HN 0.536 nan 8.150 nan 0.000 0.445 80 W N 1.484 122.520 121.300 -0.439 0.000 2.378 80 W HA -0.109 4.551 4.660 0.000 0.000 0.313 80 W C 2.313 178.675 176.519 -0.263 0.000 1.197 80 W CA 1.461 58.549 57.345 -0.428 0.000 1.304 80 W CB -0.987 28.087 29.460 -0.643 0.000 1.148 80 W HN 0.318 nan 8.180 nan 0.000 0.494 81 S N 0.567 116.178 115.700 -0.149 0.000 2.383 81 S HA -0.254 4.216 4.470 0.000 0.000 0.229 81 S C 1.705 176.268 174.600 -0.063 0.000 1.030 81 S CA 1.602 59.675 58.200 -0.210 0.000 1.002 81 S CB -0.409 62.682 63.200 -0.182 0.000 0.829 81 S HN 0.255 nan 8.310 nan 0.000 0.467 82 Q N 1.105 120.904 119.800 -0.001 0.000 2.084 82 Q HA 0.093 4.433 4.340 0.000 0.000 0.202 82 Q C 2.405 178.466 176.000 0.101 0.000 0.978 82 Q CA 1.500 57.350 55.803 0.078 0.000 0.844 82 Q CB -0.903 27.874 28.738 0.065 0.000 0.898 82 Q HN 0.577 nan 8.270 nan 0.000 0.426 83 A N 0.664 123.509 122.820 0.041 0.000 2.125 83 A HA -0.098 4.222 4.320 0.000 0.000 0.219 83 A C 1.599 179.209 177.584 0.043 0.000 1.156 83 A CA 1.225 53.253 52.037 -0.015 0.000 0.671 83 A CB -0.563 18.196 19.000 -0.400 0.000 0.794 83 A HN 0.469 nan 8.150 nan 0.000 0.459 84 I N -5.569 115.025 120.570 0.041 0.000 3.569 84 I HA 0.375 4.545 4.170 0.000 0.000 0.334 84 I C 0.092 176.244 176.117 0.057 0.000 1.570 84 I CA -1.025 60.297 61.300 0.036 0.000 1.082 84 I CB -0.229 37.750 38.000 -0.036 0.000 1.323 84 I HN 0.129 nan 8.210 nan 0.000 0.489 85 Y N 3.033 123.322 120.300 -0.018 0.000 2.969 85 Y HA 0.190 4.740 4.550 0.000 0.000 0.339 85 Y C 1.629 177.521 175.900 -0.013 0.000 1.272 85 Y CA 1.807 59.898 58.100 -0.016 0.000 1.577 85 Y CB 0.496 38.958 38.460 0.004 0.000 1.234 85 Y HN 0.635 nan 8.280 nan 0.000 0.590 86 G N 3.661 112.294 108.800 -0.278 0.000 2.179 86 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 86 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 86 G C 0.015 174.850 174.900 -0.108 0.000 0.977 86 G CA 0.315 45.298 45.100 -0.196 0.000 0.641 86 G HN 0.578 nan 8.290 nan 0.000 0.533 87 K N 0.425 120.767 120.400 -0.096 0.000 2.340 87 K HA 0.571 4.891 4.320 0.000 0.000 0.244 87 K C -2.567 173.964 176.600 -0.115 0.000 0.973 87 K CA -1.968 54.273 56.287 -0.077 0.000 0.828 87 K CB 2.155 34.630 32.500 -0.042 0.000 1.226 87 K HN -0.016 nan 8.250 nan 0.000 0.437 88 P HA 0.206 nan 4.420 nan 0.000 0.274 88 P C -2.608 174.593 177.300 -0.164 0.000 1.237 88 P CA -1.316 61.711 63.100 -0.121 0.000 0.793 88 P CB -0.441 31.204 31.700 -0.092 0.000 0.977 89 P HA -0.032 nan 4.420 nan 0.000 0.264 89 P C 0.884 178.032 177.300 -0.253 0.000 1.193 89 P CA 0.127 63.071 63.100 -0.261 0.000 0.763 89 P CB 0.263 31.839 31.700 -0.208 0.000 0.810 90 V N 3.794 123.487 119.914 -0.369 0.000 2.323 90 V HA -0.103 4.017 4.120 0.000 0.000 0.244 90 V C 1.208 177.198 176.094 -0.174 0.000 1.041 90 V CA 1.511 63.661 62.300 -0.250 0.000 1.025 90 V CB -0.563 31.102 31.823 -0.264 0.000 0.656 90 V HN 0.441 nan 8.190 nan 0.000 0.451 91 I N 0.967 121.397 120.570 -0.234 0.000 2.354 91 I HA 0.378 4.548 4.170 0.000 0.000 0.286 91 I C -0.078 175.951 176.117 -0.146 0.000 1.007 91 I CA -0.823 60.395 61.300 -0.137 0.000 1.167 91 I CB 0.899 38.839 38.000 -0.100 0.000 1.320 91 I HN 0.190 nan 8.210 nan 0.000 0.458 92 E N 7.536 127.677 120.200 -0.099 0.000 2.568 92 E HA -0.036 4.314 4.350 0.000 0.000 0.262 92 E C -1.411 175.160 176.600 -0.049 0.000 0.961 92 E CA -1.268 55.089 56.400 -0.073 0.000 0.945 92 E CB 0.484 30.156 29.700 -0.047 0.000 0.924 92 E HN 0.351 nan 8.360 nan 0.000 0.467 93 P HA -0.193 nan 4.420 nan 0.000 0.218 93 P C 0.541 177.892 177.300 0.085 0.000 1.154 93 P CA 1.369 64.497 63.100 0.047 0.000 0.872 93 P CB 0.262 32.002 31.700 0.067 0.000 0.790 94 D N -1.634 118.794 120.400 0.048 0.000 2.348 94 D HA -0.038 4.602 4.640 0.000 0.000 0.216 94 D C 1.140 177.462 176.300 0.037 0.000 0.970 94 D CA 0.707 54.736 54.000 0.048 0.000 0.889 94 D CB 0.054 40.866 40.800 0.020 0.000 0.912 94 D HN 0.142 nan 8.370 nan 0.000 0.524 95 L N 0.463 121.696 121.223 0.016 0.000 2.693 95 L HA 0.108 4.448 4.340 0.000 0.000 0.235 95 L C 0.545 177.400 176.870 -0.024 0.000 1.127 95 L CA 0.014 54.853 54.840 -0.001 0.000 0.914 95 L CB 0.107 42.158 42.059 -0.014 0.000 1.193 95 L HN -0.185 nan 8.230 nan 0.000 0.502 96 V N 0.488 120.368 119.914 -0.056 0.000 2.530 96 V HA 0.324 4.444 4.120 0.000 0.000 0.282 96 V C 0.426 176.415 176.094 -0.175 0.000 1.048 96 V CA -0.530 61.647 62.300 -0.206 0.000 0.997 96 V CB 1.115 32.649 31.823 -0.481 0.000 0.987 96 V HN 0.390 nan 8.190 nan 0.000 0.477 97 N N 5.451 124.074 118.700 -0.127 0.000 2.663 97 N HA 0.222 4.962 4.740 0.000 0.000 0.250 97 N C 0.373 175.865 175.510 -0.030 0.000 1.129 97 N CA -0.181 52.854 53.050 -0.025 0.000 0.995 97 N CB -0.284 38.206 38.487 0.005 0.000 1.324 97 N HN 0.754 nan 8.380 nan 0.000 0.512 98 F N 1.599 121.609 119.950 0.100 0.000 2.373 98 F HA -0.131 4.396 4.527 -0.000 0.000 0.300 98 F C 2.226 178.074 175.800 0.080 0.000 1.080 98 F CA 1.000 59.077 58.000 0.128 0.000 1.417 98 F CB -0.212 38.911 39.000 0.206 0.000 1.070 98 F HN 0.590 nan 8.300 nan 0.000 0.546 99 A N -0.328 122.611 122.820 0.198 0.000 2.121 99 A HA -0.146 4.175 4.320 0.000 0.000 0.218 99 A C 1.951 179.592 177.584 0.094 0.000 1.154 99 A CA 1.236 53.359 52.037 0.144 0.000 0.679 99 A CB -0.589 18.483 19.000 0.120 0.000 0.795 99 A HN 0.450 nan 8.150 nan 0.000 0.458 100 E N -0.812 119.422 120.200 0.056 0.000 2.481 100 E HA 0.129 4.479 4.350 0.000 0.000 0.195 100 E C -0.349 176.227 176.600 -0.040 0.000 1.047 100 E CA 0.050 56.454 56.400 0.007 0.000 0.867 100 E CB 0.092 29.786 29.700 -0.011 0.000 0.858 100 E HN 0.622 nan 8.360 nan 0.000 0.513 101 I N 2.242 122.808 120.570 -0.007 0.000 2.417 101 I HA 0.085 4.255 4.170 0.000 0.000 0.283 101 I C -0.059 176.066 176.117 0.014 0.000 1.121 101 I CA -0.235 61.021 61.300 -0.074 0.000 1.211 101 I CB 0.399 38.420 38.000 0.035 0.000 1.492 101 I HN -0.037 nan 8.210 nan 0.000 0.522 102 E N 4.718 124.903 120.200 -0.025 0.000 2.229 102 E HA 0.227 4.577 4.350 0.000 0.000 0.283 102 E C -0.555 176.050 176.600 0.009 0.000 1.030 102 E CA -0.551 55.867 56.400 0.029 0.000 0.836 102 E CB 1.709 31.419 29.700 0.018 0.000 1.068 102 E HN 0.334 nan 8.360 nan 0.000 0.401 103 V N 6.591 126.537 119.914 0.054 0.000 2.368 103 V HA 0.301 4.421 4.120 0.000 0.000 0.266 103 V C -0.800 175.292 176.094 -0.003 0.000 1.045 103 V CA -0.591 61.722 62.300 0.022 0.000 0.899 103 V CB 0.775 32.618 31.823 0.033 0.000 1.006 103 V HN 0.631 nan 8.190 nan 0.000 0.470 104 L N 10.724 131.932 121.223 -0.025 0.000 2.259 104 L HA 0.662 5.002 4.340 0.000 0.000 0.288 104 L C -2.155 174.675 176.870 -0.067 0.000 1.051 104 L CA -1.581 53.230 54.840 -0.049 0.000 0.824 104 L CB 1.214 43.252 42.059 -0.036 0.000 1.206 104 L HN 0.541 nan 8.230 nan 0.000 0.429 105 P HA 0.200 nan 4.420 nan 0.000 0.278 105 P C -1.055 176.191 177.300 -0.090 0.000 1.238 105 P CA -0.375 62.647 63.100 -0.131 0.000 0.794 105 P CB 0.817 32.324 31.700 -0.321 0.000 0.955 106 D N 1.555 121.948 120.400 -0.012 0.000 2.398 106 D HA 0.052 4.692 4.640 0.000 0.000 0.264 106 D C 1.208 177.466 176.300 -0.069 0.000 1.263 106 D CA -0.367 53.641 54.000 0.014 0.000 1.037 106 D CB 0.435 41.323 40.800 0.147 0.000 1.101 106 D HN 0.255 nan 8.370 nan 0.000 0.551 107 R N -0.907 119.454 120.500 -0.232 0.000 2.148 107 R HA -0.026 4.314 4.340 0.000 0.000 0.227 107 R C 1.040 176.947 176.300 -0.655 0.000 1.103 107 R CA 0.815 56.537 56.100 -0.629 0.000 0.983 107 R CB -0.054 29.512 30.300 -1.223 0.000 0.874 107 R HN 0.607 nan 8.270 nan 0.000 0.451 108 W N -0.361 120.958 121.300 0.032 0.000 3.316 108 W HA 0.279 4.939 4.660 -0.000 0.000 0.327 108 W C 0.765 177.314 176.519 0.049 0.000 1.232 108 W CA 0.541 57.909 57.345 0.038 0.000 1.805 108 W CB 0.600 30.075 29.460 0.025 0.000 1.090 108 W HN 0.406 nan 8.180 nan 0.000 0.654 109 G N 1.631 110.539 108.800 0.181 0.000 2.141 109 G HA2 -0.273 3.687 3.960 0.000 0.000 0.242 109 G HA3 -0.273 3.687 3.960 0.000 0.000 0.242 109 G C 0.367 175.345 174.900 0.130 0.000 0.982 109 G CA -0.374 44.815 45.100 0.148 0.000 0.662 109 G HN 0.013 nan 8.290 nan 0.000 0.527 110 R N 0.072 120.656 120.500 0.141 0.000 2.637 110 R HA 0.734 5.074 4.340 0.000 0.000 0.269 110 R C 0.567 176.905 176.300 0.063 0.000 1.089 110 R CA -0.226 55.934 56.100 0.100 0.000 1.177 110 R CB 0.151 30.510 30.300 0.099 0.000 1.091 110 R HN 1.070 nan 8.270 nan 0.000 0.540 111 V N -3.749 116.192 119.914 0.046 0.000 2.876 111 V HA 0.979 5.099 4.120 0.000 0.000 0.312 111 V C -0.691 175.413 176.094 0.018 0.000 1.085 111 V CA -1.048 61.266 62.300 0.023 0.000 0.945 111 V CB 1.952 33.789 31.823 0.024 0.000 1.017 111 V HN 1.005 nan 8.190 nan 0.000 0.428 112 A N 3.739 126.560 122.820 0.003 0.000 2.549 112 A HA 0.807 5.127 4.320 0.000 0.000 0.297 112 A C -0.990 176.579 177.584 -0.024 0.000 1.061 112 A CA -0.808 51.226 52.037 -0.004 0.000 0.690 112 A CB 1.670 20.667 19.000 -0.005 0.000 1.287 112 A HN 1.105 nan 8.150 nan 0.000 0.402 113 L N 1.708 122.907 121.223 -0.040 0.000 2.361 113 L HA 0.379 4.719 4.340 0.000 0.000 0.278 113 L C 0.375 177.171 176.870 -0.123 0.000 1.113 113 L CA 0.070 54.851 54.840 -0.099 0.000 0.849 113 L CB 0.911 42.894 42.059 -0.128 0.000 1.155 113 L HN 0.859 nan 8.230 nan 0.000 0.452 114 Q N 4.202 123.922 119.800 -0.132 0.000 2.347 114 Q HA 0.433 4.773 4.340 0.000 0.000 0.265 114 Q C -1.604 174.303 176.000 -0.155 0.000 1.024 114 Q CA -0.714 55.020 55.803 -0.116 0.000 0.731 114 Q CB 1.314 30.012 28.738 -0.066 0.000 1.245 114 Q HN 0.371 nan 8.270 nan 0.000 0.472 115 L N 3.770 124.876 121.223 -0.194 0.000 2.357 115 L HA 0.610 4.950 4.340 0.000 0.000 0.273 115 L C 0.095 176.890 176.870 -0.124 0.000 1.080 115 L CA 0.119 54.829 54.840 -0.218 0.000 0.803 115 L CB 1.038 42.927 42.059 -0.282 0.000 1.174 115 L HN 0.872 nan 8.230 nan 0.000 0.443 116 K N 0.156 120.499 120.400 -0.095 0.000 2.499 116 K HA 0.751 5.071 4.320 0.000 0.000 0.277 116 K C 0.165 176.744 176.600 -0.034 0.000 1.025 116 K CA -0.326 55.930 56.287 -0.052 0.000 0.900 116 K CB 1.104 33.585 32.500 -0.032 0.000 1.494 116 K HN 0.621 nan 8.250 nan 0.000 0.442 117 G N 1.273 110.062 108.800 -0.017 0.000 2.582 117 G HA2 -0.443 3.517 3.960 0.000 0.000 0.288 117 G HA3 -0.443 3.517 3.960 0.000 0.000 0.288 117 G C 0.775 175.675 174.900 0.001 0.000 1.247 117 G CA 0.964 46.062 45.100 -0.004 0.000 0.972 117 G HN 0.980 nan 8.290 nan 0.000 0.557 118 E N -0.617 119.591 120.200 0.014 0.000 2.110 118 E HA -0.054 4.296 4.350 0.000 0.000 0.193 118 E C 2.726 179.361 176.600 0.059 0.000 0.988 118 E CA 1.849 58.269 56.400 0.032 0.000 0.804 118 E CB -0.189 29.529 29.700 0.029 0.000 0.745 118 E HN 0.412 nan 8.360 nan 0.000 0.458 119 V N 1.436 121.382 119.914 0.052 0.000 2.233 119 V HA -0.327 3.793 4.120 0.000 0.000 0.247 119 V C 2.526 178.611 176.094 -0.016 0.000 1.050 119 V CA 1.984 64.339 62.300 0.091 0.000 1.010 119 V CB -1.027 30.831 31.823 0.058 0.000 0.637 119 V HN 0.514 nan 8.190 nan 0.000 0.444 120 A N 0.022 122.804 122.820 -0.062 0.000 1.884 120 A HA -0.290 4.030 4.320 0.000 0.000 0.219 120 A C 2.394 179.942 177.584 -0.060 0.000 1.197 120 A CA 2.963 54.945 52.037 -0.091 0.000 0.637 120 A CB -1.061 17.897 19.000 -0.070 0.000 0.827 120 A HN 0.664 nan 8.150 nan 0.000 0.450 121 A N -1.416 121.396 122.820 -0.013 0.000 1.930 121 A HA -0.073 4.247 4.320 0.000 0.000 0.217 121 A C 2.061 179.666 177.584 0.034 0.000 1.175 121 A CA 1.702 53.742 52.037 0.005 0.000 0.627 121 A CB -0.270 18.739 19.000 0.015 0.000 0.815 121 A HN 0.353 nan 8.150 nan 0.000 0.443 122 K N -0.602 119.849 120.400 0.086 0.000 2.155 122 K HA 0.007 4.327 4.320 0.000 0.000 0.203 122 K C 1.809 178.546 176.600 0.229 0.000 1.052 122 K CA 0.770 57.172 56.287 0.192 0.000 0.948 122 K CB -0.669 32.022 32.500 0.317 0.000 0.728 122 K HN 0.448 nan 8.250 nan 0.000 0.448 123 L N 1.727 122.920 121.223 -0.050 0.000 2.017 123 L HA -0.203 4.137 4.340 0.000 0.000 0.208 123 L C 2.477 179.257 176.870 -0.150 0.000 1.073 123 L CA 1.857 56.447 54.840 -0.416 0.000 0.745 123 L CB -0.629 41.000 42.059 -0.718 0.000 0.894 123 L HN 0.094 nan 8.230 nan 0.000 0.432 124 Q N 0.048 119.794 119.800 -0.089 0.000 2.061 124 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 124 Q C 2.020 178.029 176.000 0.015 0.000 0.984 124 Q CA 2.413 58.195 55.803 -0.035 0.000 0.846 124 Q CB -0.179 28.544 28.738 -0.025 0.000 0.902 124 Q HN 0.726 nan 8.270 nan 0.000 0.421 125 E N -0.620 119.608 120.200 0.045 0.000 2.107 125 E HA -0.124 4.226 4.350 0.000 0.000 0.191 125 E C 2.028 178.681 176.600 0.087 0.000 0.982 125 E CA 1.243 57.681 56.400 0.063 0.000 0.809 125 E CB -0.147 29.594 29.700 0.068 0.000 0.756 125 E HN 0.487 nan 8.360 nan 0.000 0.459 126 S N 1.544 117.329 115.700 0.142 0.000 2.362 126 S HA -0.070 4.400 4.470 0.000 0.000 0.221 126 S C 2.134 176.810 174.600 0.127 0.000 1.032 126 S CA 1.029 59.332 58.200 0.171 0.000 0.973 126 S CB -0.406 62.985 63.200 0.319 0.000 0.849 126 S HN 0.474 nan 8.310 nan 0.000 0.465 127 I N -2.922 117.701 120.570 0.088 0.000 4.327 127 I HA 0.603 4.773 4.170 0.000 0.000 0.331 127 I C 1.094 177.245 176.117 0.057 0.000 1.348 127 I CA -0.150 61.175 61.300 0.042 0.000 1.152 127 I CB 0.245 38.169 38.000 -0.126 0.000 1.151 127 I HN 0.490 nan 8.210 nan 0.000 0.410 128 G N 2.144 110.962 108.800 0.030 0.000 2.499 128 G HA2 -0.217 3.743 3.960 0.000 0.000 0.232 128 G HA3 -0.217 3.743 3.960 0.000 0.000 0.232 128 G C -1.018 173.885 174.900 0.005 0.000 1.251 128 G CA 0.068 45.186 45.100 0.029 0.000 0.917 128 G HN 0.345 nan 8.290 nan 0.000 0.580 129 D N 0.852 121.268 120.400 0.027 0.000 2.345 129 D HA 0.502 5.142 4.640 0.000 0.000 0.247 129 D C 0.794 177.122 176.300 0.046 0.000 1.108 129 D CA 0.940 54.952 54.000 0.020 0.000 0.894 129 D CB 1.536 42.351 40.800 0.025 0.000 1.203 129 D HN 1.387 nan 8.370 nan 0.000 0.430 130 V N -1.103 118.824 119.914 0.022 0.000 3.114 130 V HA 0.625 4.745 4.120 0.000 0.000 0.308 130 V C -0.932 175.182 176.094 0.034 0.000 1.168 130 V CA -0.917 61.411 62.300 0.045 0.000 1.015 130 V CB 2.386 34.208 31.823 -0.002 0.000 1.050 130 V HN 0.487 nan 8.190 nan 0.000 0.433 131 E N 2.118 122.351 120.200 0.055 0.000 2.210 131 E HA 0.709 5.059 4.350 0.000 0.000 0.266 131 E C -1.765 174.867 176.600 0.053 0.000 0.883 131 E CA -0.843 55.581 56.400 0.040 0.000 0.761 131 E CB 2.086 31.808 29.700 0.036 0.000 1.156 131 E HN 0.831 nan 8.360 nan 0.000 0.412 132 L N 2.880 124.128 121.223 0.041 0.000 2.346 132 L HA 0.775 5.115 4.340 0.000 0.000 0.276 132 L C -0.438 176.460 176.870 0.046 0.000 1.006 132 L CA -0.793 54.082 54.840 0.060 0.000 0.817 132 L CB 1.885 43.983 42.059 0.065 0.000 1.272 132 L HN 0.578 nan 8.230 nan 0.000 0.421 133 A N 3.252 126.106 122.820 0.056 0.000 2.374 133 A HA 0.887 5.207 4.320 0.000 0.000 0.317 133 A C -1.367 176.248 177.584 0.051 0.000 1.094 133 A CA -0.462 51.601 52.037 0.044 0.000 0.765 133 A CB 1.887 20.909 19.000 0.037 0.000 1.268 133 A HN 0.567 nan 8.150 nan 0.000 0.438 134 L N 1.080 122.329 121.223 0.042 0.000 2.371 134 L HA 0.901 5.241 4.340 0.000 0.000 0.262 134 L C -0.397 176.495 176.870 0.038 0.000 1.006 134 L CA 0.031 54.898 54.840 0.046 0.000 0.818 134 L CB 2.295 44.380 42.059 0.044 0.000 1.354 134 L HN 0.733 nan 8.230 nan 0.000 0.415 135 S N 3.075 118.798 115.700 0.037 0.000 2.536 135 S HA 0.795 5.265 4.470 0.000 0.000 0.271 135 S C -1.303 173.317 174.600 0.033 0.000 1.134 135 S CA -0.531 57.689 58.200 0.033 0.000 0.897 135 S CB 0.907 64.124 63.200 0.029 0.000 1.094 135 S HN 0.566 nan 8.310 nan 0.000 0.473 136 I N 2.396 122.987 120.570 0.035 0.000 2.646 136 I HA 0.660 4.830 4.170 0.000 0.000 0.299 136 I C -0.196 175.950 176.117 0.048 0.000 1.036 136 I CA -0.565 60.758 61.300 0.039 0.000 1.074 136 I CB 2.260 40.280 38.000 0.033 0.000 1.258 136 I HN 0.534 nan 8.210 nan 0.000 0.430 137 S N 2.879 118.613 115.700 0.057 0.000 2.556 137 S HA 0.692 5.162 4.470 0.000 0.000 0.271 137 S C -1.589 173.072 174.600 0.102 0.000 1.135 137 S CA -0.556 57.670 58.200 0.045 0.000 0.858 137 S CB 1.246 64.454 63.200 0.014 0.000 1.114 137 S HN 0.816 nan 8.310 nan 0.000 0.468 138 H N 0.359 119.447 119.070 0.029 0.000 2.974 138 H HA 0.855 5.411 4.556 0.000 0.000 0.366 138 H C -1.732 173.625 175.328 0.049 0.000 1.155 138 H CA -0.635 55.437 56.048 0.039 0.000 1.186 138 H CB 1.753 31.526 29.762 0.017 0.000 1.799 138 H HN 0.408 nan 8.280 nan 0.000 0.541 139 D N 1.242 121.718 120.400 0.127 0.000 2.717 139 D HA 0.438 5.078 4.640 0.000 0.000 0.223 139 D C 0.981 177.383 176.300 0.170 0.000 1.240 139 D CA 0.964 55.015 54.000 0.086 0.000 0.801 139 D CB 2.156 42.962 40.800 0.010 0.000 1.556 139 D HN 1.116 nan 8.370 nan 0.000 0.462 140 G N 2.701 111.586 108.800 0.142 0.000 2.629 140 G HA2 -0.308 3.652 3.960 0.000 0.000 0.313 140 G HA3 -0.308 3.652 3.960 0.000 0.000 0.313 140 G C 0.430 175.413 174.900 0.138 0.000 1.217 140 G CA 0.741 45.927 45.100 0.144 0.000 0.994 140 G HN 0.585 nan 8.290 nan 0.000 0.549 141 D N 0.308 120.810 120.400 0.171 0.000 2.402 141 D HA 0.382 5.022 4.640 0.000 0.000 0.216 141 D C -0.308 175.835 176.300 -0.260 0.000 1.128 141 D CA 0.370 54.347 54.000 -0.038 0.000 0.833 141 D CB 0.311 41.083 40.800 -0.047 0.000 0.971 141 D HN 0.323 nan 8.370 nan 0.000 0.503 142 Y N 0.081 120.450 120.300 0.115 0.000 2.477 142 Y HA 0.605 5.155 4.550 -0.000 0.000 0.347 142 Y C -0.038 175.918 175.900 0.092 0.000 0.981 142 Y CA -1.302 56.865 58.100 0.111 0.000 1.033 142 Y CB 1.851 40.379 38.460 0.114 0.000 1.245 142 Y HN -0.219 nan 8.280 nan 0.000 0.455 143 A N 1.239 124.174 122.820 0.191 0.000 2.340 143 A HA 0.822 5.142 4.320 0.000 0.000 0.331 143 A C -0.625 177.033 177.584 0.123 0.000 1.140 143 A CA -0.658 51.463 52.037 0.140 0.000 0.801 143 A CB 1.586 20.596 19.000 0.017 0.000 1.234 143 A HN 0.610 nan 8.150 nan 0.000 0.469 144 T N -0.193 114.416 114.554 0.093 0.000 2.900 144 T HA 0.707 5.057 4.350 0.000 0.000 0.295 144 T C -0.800 173.922 174.700 0.036 0.000 1.044 144 T CA 0.255 62.390 62.100 0.059 0.000 0.995 144 T CB 1.260 70.160 68.868 0.053 0.000 1.072 144 T HN 1.754 nan 8.240 nan 0.000 0.473 145 A N 3.970 126.802 122.820 0.020 0.000 2.475 145 A HA 0.817 5.137 4.320 0.000 0.000 0.301 145 A C -1.670 175.927 177.584 0.021 0.000 1.059 145 A CA -0.702 51.346 52.037 0.019 0.000 0.710 145 A CB 1.612 20.617 19.000 0.008 0.000 1.288 145 A HN 0.744 nan 8.150 nan 0.000 0.408 146 L N 1.884 123.124 121.223 0.029 0.000 2.362 146 L HA 0.664 5.004 4.340 0.000 0.000 0.275 146 L C -1.198 175.701 176.870 0.048 0.000 0.998 146 L CA -0.319 54.541 54.840 0.033 0.000 0.820 146 L CB 1.137 43.213 42.059 0.029 0.000 1.270 146 L HN 0.948 nan 8.230 nan 0.000 0.415 147 C N 5.836 125.171 119.300 0.057 0.000 2.498 147 C HA 0.700 5.160 4.460 0.000 0.000 0.316 147 C C -0.715 174.317 174.990 0.069 0.000 1.209 147 C CA -0.650 58.416 59.018 0.080 0.000 1.518 147 C CB 1.388 29.203 27.740 0.125 0.000 2.147 147 C HN 0.792 nan 8.230 nan 0.000 0.483 148 L N 5.571 126.838 121.223 0.073 0.000 2.356 148 L HA 0.704 5.044 4.340 0.000 0.000 0.277 148 L C -0.848 176.074 176.870 0.087 0.000 0.996 148 L CA -0.208 54.674 54.840 0.070 0.000 0.822 148 L CB 1.479 43.572 42.059 0.055 0.000 1.256 148 L HN 0.777 nan 8.230 nan 0.000 0.413 149 L N 5.442 126.727 121.223 0.102 0.000 2.319 149 L HA 0.610 4.950 4.340 0.000 0.000 0.281 149 L C -0.811 176.181 176.870 0.202 0.000 1.005 149 L CA -0.448 54.469 54.840 0.127 0.000 0.828 149 L CB 0.720 42.830 42.059 0.085 0.000 1.227 149 L HN 0.626 nan 8.230 nan 0.000 0.415 150 R N 4.837 125.446 120.500 0.181 0.000 2.589 150 R HA 0.634 4.974 4.340 0.000 0.000 0.293 150 R C -1.431 175.026 176.300 0.263 0.000 0.963 150 R CA -0.608 55.602 56.100 0.184 0.000 0.905 150 R CB 1.939 32.285 30.300 0.077 0.000 1.144 150 R HN 0.615 nan 8.270 nan 0.000 0.459 151 Y N -1.676 118.628 120.300 0.007 0.000 2.853 151 Y HA 0.394 4.944 4.550 0.000 0.000 0.326 151 Y C -1.581 174.324 175.900 0.008 0.000 1.384 151 Y CA -1.515 56.588 58.100 0.006 0.000 1.077 151 Y CB 1.159 39.624 38.460 0.009 0.000 1.395 151 Y HN 0.175 nan 8.280 nan 0.000 0.451 152 Q N 1.839 121.663 119.800 0.038 0.000 2.309 152 Q HA 0.493 4.833 4.340 0.000 0.000 0.264 152 Q C -0.845 175.126 176.000 -0.048 0.000 1.008 152 Q CA -0.829 54.934 55.803 -0.067 0.000 0.853 152 Q CB 2.304 31.047 28.738 0.008 0.000 1.314 152 Q HN 0.868 nan 8.270 nan 0.000 0.448 153 R N 0.000 120.430 120.500 -0.116 0.000 2.786 153 R HA 0.000 4.340 4.340 0.000 0.000 0.208 153 R CA 0.000 56.059 56.100 -0.069 0.000 0.921 153 R CB 0.000 30.218 30.300 -0.137 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535