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 2q12_1_A DATA FIRST_RESID 13 DATA SEQUENCE LEDSPQTRSL LGVFEEDATA ISNYXNQLYQ AXHRIYDAQN ELSAATHLTS DATA SEQUENCE KLLKEYEKQR FPXXXXXEVX SSTLQQFSKV IDELSSCHAV LSTQLADAXX DATA SEQUENCE FPITQFKERD LKEILTLKEV FQIASNDHDA AINRYSRLSK KRENDKVKYE DATA SEQUENCE VTEDVYTSRK KQHQTXXHYF CALNTLQYKK KIALLEPLLG YXQAQISFFK DATA SEQUENCE XGSENLNEQL EEFLANIGTS VQNVRREXDS DIETXQQTIE DLEVASD 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.836 176.870 -0.056 0.000 1.165 13 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 13 L CB 0.000 41.986 42.059 -0.121 0.000 0.961 14 E N 0.266 120.435 120.200 -0.051 0.000 2.434 14 E HA 0.103 4.454 4.350 0.002 0.000 0.207 14 E C -0.721 175.848 176.600 -0.052 0.000 0.929 14 E CA 0.092 56.465 56.400 -0.045 0.000 1.001 14 E CB 0.722 30.402 29.700 -0.033 0.000 1.016 14 E HN 0.706 nan 8.360 nan 0.000 0.502 15 D N -1.519 118.848 120.400 -0.056 0.000 2.626 15 D HA 0.079 4.720 4.640 0.002 0.000 0.278 15 D C 0.709 176.983 176.300 -0.044 0.000 1.211 15 D CA -0.301 53.669 54.000 -0.050 0.000 0.903 15 D CB 0.583 41.357 40.800 -0.042 0.000 1.408 15 D HN -0.139 nan 8.370 nan 0.000 0.454 16 S N -1.120 114.569 115.700 -0.018 0.000 2.383 16 S HA -0.020 4.451 4.470 0.002 0.000 0.227 16 S C -1.006 173.584 174.600 -0.017 0.000 1.026 16 S CA 1.135 59.340 58.200 0.008 0.000 0.981 16 S CB -1.310 61.930 63.200 0.065 0.000 0.818 16 S HN 0.396 nan 8.310 nan 0.000 0.472 17 P HA -0.054 nan 4.420 nan 0.000 0.216 17 P C 1.637 178.930 177.300 -0.012 0.000 1.153 17 P CA 1.349 64.449 63.100 -0.000 0.000 0.848 17 P CB -0.168 31.533 31.700 0.003 0.000 0.787 18 Q N -1.225 118.558 119.800 -0.028 0.000 2.119 18 Q HA -0.094 4.247 4.340 0.002 0.000 0.201 18 Q C 2.037 177.996 176.000 -0.068 0.000 0.972 18 Q CA 1.790 57.574 55.803 -0.031 0.000 0.847 18 Q CB -0.783 27.934 28.738 -0.035 0.000 0.903 18 Q HN 0.259 nan 8.270 nan 0.000 0.433 19 T N 0.468 114.938 114.554 -0.139 0.000 2.737 19 T HA -0.155 4.196 4.350 0.002 0.000 0.265 19 T C 1.706 176.271 174.700 -0.226 0.000 1.038 19 T CA 1.132 63.047 62.100 -0.308 0.000 1.144 19 T CB -0.192 68.430 68.868 -0.411 0.000 0.866 19 T HN 0.214 nan 8.240 nan 0.000 0.434 20 R N 0.646 121.079 120.500 -0.111 0.000 2.105 20 R HA -0.103 4.238 4.340 0.002 0.000 0.239 20 R C 2.815 179.144 176.300 0.049 0.000 1.135 20 R CA 1.512 57.605 56.100 -0.013 0.000 0.967 20 R CB -0.389 29.941 30.300 0.049 0.000 0.861 20 R HN 0.305 nan 8.270 nan 0.000 0.442 21 S N 0.037 115.761 115.700 0.040 0.000 2.355 21 S HA -0.117 4.354 4.470 0.002 0.000 0.222 21 S C 1.796 176.467 174.600 0.118 0.000 1.031 21 S CA 0.984 59.227 58.200 0.073 0.000 0.993 21 S CB -0.169 63.063 63.200 0.055 0.000 0.859 21 S HN 0.293 nan 8.310 nan 0.000 0.453 22 L N 1.422 122.726 121.223 0.134 0.000 2.056 22 L HA 0.111 4.452 4.340 0.002 0.000 0.207 22 L C 2.214 179.319 176.870 0.392 0.000 1.078 22 L CA 1.462 56.468 54.840 0.276 0.000 0.749 22 L CB -0.898 41.328 42.059 0.277 0.000 0.901 22 L HN 0.436 nan 8.230 nan 0.000 0.433 23 L N -0.342 121.069 121.223 0.313 0.000 2.021 23 L HA -0.198 4.143 4.340 0.002 0.000 0.215 23 L C 2.320 179.302 176.870 0.185 0.000 1.074 23 L CA 2.342 57.337 54.840 0.258 0.000 0.760 23 L CB -1.305 40.828 42.059 0.124 0.000 0.889 23 L HN 0.336 nan 8.230 nan 0.000 0.433 24 G N -1.504 107.404 108.800 0.181 0.000 2.440 24 G HA2 -0.211 3.750 3.960 0.002 0.000 0.218 24 G HA3 -0.211 3.750 3.960 0.002 0.000 0.218 24 G C 1.498 176.483 174.900 0.142 0.000 1.154 24 G CA 1.065 46.262 45.100 0.162 0.000 0.767 24 G HN 0.364 nan 8.290 nan 0.000 0.552 25 V N 0.137 120.147 119.914 0.160 0.000 2.358 25 V HA -0.076 4.045 4.120 0.002 0.000 0.246 25 V C 2.452 178.580 176.094 0.058 0.000 1.047 25 V CA 1.349 63.706 62.300 0.096 0.000 1.035 25 V CB -0.618 31.258 31.823 0.089 0.000 0.658 25 V HN 0.287 nan 8.190 nan 0.000 0.452 26 F N 0.633 120.547 119.950 -0.060 0.000 2.234 26 F HA -0.126 4.402 4.527 0.003 0.000 0.299 26 F C 2.477 178.204 175.800 -0.122 0.000 1.087 26 F CA 1.867 59.782 58.000 -0.141 0.000 1.340 26 F CB -0.289 38.536 39.000 -0.292 0.000 1.031 26 F HN 0.229 nan 8.300 nan 0.000 0.500 27 E N 0.455 120.712 120.200 0.095 0.000 2.072 27 E HA -0.197 4.154 4.350 0.002 0.000 0.191 27 E C 1.949 178.595 176.600 0.076 0.000 0.985 27 E CA 1.339 57.789 56.400 0.084 0.000 0.801 27 E CB -0.106 29.688 29.700 0.156 0.000 0.750 27 E HN 0.470 nan 8.360 nan 0.000 0.452 28 E N 0.413 120.648 120.200 0.058 0.000 2.085 28 E HA -0.222 4.129 4.350 0.002 0.000 0.194 28 E C 1.792 178.390 176.600 -0.004 0.000 0.994 28 E CA 1.379 57.798 56.400 0.030 0.000 0.801 28 E CB -0.100 29.612 29.700 0.020 0.000 0.743 28 E HN 0.288 nan 8.360 nan 0.000 0.453 29 D N 0.280 120.652 120.400 -0.047 0.000 2.097 29 D HA -0.104 4.537 4.640 0.002 0.000 0.197 29 D C 1.924 178.207 176.300 -0.028 0.000 0.984 29 D CA 1.431 55.382 54.000 -0.082 0.000 0.826 29 D CB -0.076 40.606 40.800 -0.197 0.000 0.973 29 D HN 0.144 nan 8.370 nan 0.000 0.460 30 A N -0.542 122.277 122.820 -0.001 0.000 1.948 30 A HA -0.212 4.109 4.320 0.002 0.000 0.220 30 A C 2.341 179.960 177.584 0.058 0.000 1.177 30 A CA 2.310 54.372 52.037 0.042 0.000 0.636 30 A CB -1.119 17.911 19.000 0.050 0.000 0.815 30 A HN 0.310 nan 8.150 nan 0.000 0.449 31 T N 0.176 114.762 114.554 0.053 0.000 2.684 31 T HA -0.083 4.268 4.350 0.002 0.000 0.267 31 T C 2.194 176.928 174.700 0.056 0.000 1.036 31 T CA 1.825 63.958 62.100 0.055 0.000 1.148 31 T CB -0.445 68.453 68.868 0.051 0.000 0.863 31 T HN 0.634 nan 8.240 nan 0.000 0.436 32 A N 0.619 123.463 122.820 0.039 0.000 1.969 32 A HA 0.050 4.372 4.320 0.002 0.000 0.218 32 A C 2.260 179.891 177.584 0.077 0.000 1.169 32 A CA 0.939 53.000 52.037 0.041 0.000 0.635 32 A CB -0.668 18.332 19.000 0.000 0.000 0.810 32 A HN 0.527 nan 8.150 nan 0.000 0.445 33 I N -0.867 119.751 120.570 0.081 0.000 2.142 33 I HA -0.240 3.931 4.170 0.002 0.000 0.240 33 I C 2.851 179.093 176.117 0.209 0.000 1.078 33 I CA 1.557 62.941 61.300 0.142 0.000 1.343 33 I CB -0.408 37.684 38.000 0.152 0.000 1.046 33 I HN 0.410 nan 8.210 nan 0.000 0.405 34 S N 1.130 116.930 115.700 0.167 0.000 2.359 34 S HA -0.251 4.220 4.470 0.002 0.000 0.223 34 S C 1.911 176.585 174.600 0.123 0.000 1.039 34 S CA 2.196 60.479 58.200 0.137 0.000 1.042 34 S CB -0.387 62.855 63.200 0.070 0.000 0.915 34 S HN 0.392 nan 8.310 nan 0.000 0.439 35 N N 0.035 118.801 118.700 0.111 0.000 2.043 35 N HA -0.057 4.684 4.740 0.002 0.000 0.193 35 N C 0.844 176.432 175.510 0.130 0.000 1.037 35 N CA 1.076 54.187 53.050 0.102 0.000 0.851 35 N CB -0.877 37.666 38.487 0.094 0.000 1.027 35 N HN 0.577 nan 8.380 nan 0.000 0.422 39 Q N 1.461 121.240 119.800 -0.035 0.000 2.124 39 Q HA 0.049 4.390 4.340 0.002 0.000 0.202 39 Q C 2.100 178.016 176.000 -0.140 0.000 0.977 39 Q CA 1.018 56.768 55.803 -0.088 0.000 0.850 39 Q CB 0.288 28.932 28.738 -0.158 0.000 0.901 39 Q HN 0.329 nan 8.270 nan 0.000 0.429 40 L N -0.174 120.904 121.223 -0.242 0.000 2.027 40 L HA -0.223 4.118 4.340 0.002 0.000 0.206 40 L C 2.398 179.231 176.870 -0.062 0.000 1.074 40 L CA 1.475 56.185 54.840 -0.216 0.000 0.745 40 L CB -0.425 41.469 42.059 -0.275 0.000 0.898 40 L HN 0.303 nan 8.230 nan 0.000 0.433 41 Y N 1.079 121.332 120.300 -0.079 0.000 2.069 41 Y HA -0.408 4.144 4.550 0.002 0.000 0.278 41 Y C 2.699 178.615 175.900 0.026 0.000 1.175 41 Y CA 2.331 60.426 58.100 -0.007 0.000 1.134 41 Y CB -0.425 38.046 38.460 0.018 0.000 0.965 41 Y HN 0.269 nan 8.280 nan 0.000 0.498 42 Q N 0.625 120.440 119.800 0.024 0.000 2.096 42 Q HA -0.083 4.259 4.340 0.002 0.000 0.204 42 Q C 1.408 177.363 176.000 -0.076 0.000 0.982 42 Q CA 0.783 56.557 55.803 -0.048 0.000 0.850 42 Q CB -0.451 28.314 28.738 0.045 0.000 0.901 42 Q HN 0.549 nan 8.270 nan 0.000 0.422 46 R N 0.863 121.410 120.500 0.080 0.000 2.092 46 R HA 0.033 4.375 4.340 0.002 0.000 0.231 46 R C 2.253 178.568 176.300 0.025 0.000 1.119 46 R CA 1.642 57.777 56.100 0.058 0.000 0.970 46 R CB 0.109 30.425 30.300 0.026 0.000 0.864 46 R HN 0.252 nan 8.270 nan 0.000 0.440 47 I N -0.300 120.281 120.570 0.017 0.000 2.142 47 I HA -0.333 3.838 4.170 0.002 0.000 0.240 47 I C 2.278 178.425 176.117 0.049 0.000 1.078 47 I CA 1.312 62.634 61.300 0.036 0.000 1.343 47 I CB -0.457 37.573 38.000 0.049 0.000 1.046 47 I HN 0.134 nan 8.210 nan 0.000 0.405 48 Y N 2.361 122.597 120.300 -0.106 0.000 2.014 48 Y HA -0.387 4.163 4.550 0.001 0.000 0.272 48 Y C 2.326 178.142 175.900 -0.140 0.000 1.164 48 Y CA 2.014 60.023 58.100 -0.152 0.000 1.114 48 Y CB -0.725 37.558 38.460 -0.295 0.000 0.961 48 Y HN 0.236 nan 8.280 nan 0.000 0.489 49 D N -0.093 120.166 120.400 -0.235 0.000 2.116 49 D HA -0.232 4.409 4.640 0.002 0.000 0.193 49 D C 2.290 178.487 176.300 -0.171 0.000 0.998 49 D CA 1.784 55.643 54.000 -0.234 0.000 0.836 49 D CB -0.757 40.021 40.800 -0.037 0.000 0.951 49 D HN 0.495 nan 8.370 nan 0.000 0.449 50 A N 0.515 123.279 122.820 -0.094 0.000 1.902 50 A HA -0.229 4.092 4.320 0.002 0.000 0.217 50 A C 2.168 179.692 177.584 -0.099 0.000 1.181 50 A CA 1.932 53.926 52.037 -0.072 0.000 0.623 50 A CB -0.624 18.357 19.000 -0.032 0.000 0.818 50 A HN 0.160 nan 8.150 nan 0.000 0.443 51 Q N 0.624 120.359 119.800 -0.108 0.000 2.079 51 Q HA -0.145 4.196 4.340 0.002 0.000 0.200 51 Q C 1.675 177.582 176.000 -0.154 0.000 0.974 51 Q CA 2.312 58.048 55.803 -0.112 0.000 0.840 51 Q CB -0.691 27.994 28.738 -0.088 0.000 0.898 51 Q HN 0.816 nan 8.270 nan 0.000 0.430 52 N N -0.359 118.192 118.700 -0.248 0.000 2.104 52 N HA -0.202 4.539 4.740 0.002 0.000 0.190 52 N C 1.533 176.946 175.510 -0.162 0.000 1.024 52 N CA 1.051 53.952 53.050 -0.248 0.000 0.853 52 N CB -0.180 38.072 38.487 -0.392 0.000 1.008 52 N HN 0.221 nan 8.380 nan 0.000 0.424 53 E N 1.351 121.463 120.200 -0.147 0.000 2.072 53 E HA -0.120 4.231 4.350 0.002 0.000 0.191 53 E C 1.790 178.329 176.600 -0.101 0.000 0.985 53 E CA 0.669 57.007 56.400 -0.102 0.000 0.801 53 E CB -0.302 29.349 29.700 -0.082 0.000 0.750 53 E HN 0.202 nan 8.360 nan 0.000 0.452 54 L N 0.227 121.373 121.223 -0.128 0.000 2.046 54 L HA -0.100 4.241 4.340 0.002 0.000 0.208 54 L C 2.444 179.183 176.870 -0.219 0.000 1.077 54 L CA 2.163 56.891 54.840 -0.187 0.000 0.747 54 L CB -1.194 40.717 42.059 -0.246 0.000 0.896 54 L HN 0.204 nan 8.230 nan 0.000 0.432 55 S N -0.987 114.622 115.700 -0.153 0.000 2.356 55 S HA -0.187 4.284 4.470 0.002 0.000 0.223 55 S C 2.162 176.747 174.600 -0.026 0.000 1.032 55 S CA 1.311 59.472 58.200 -0.065 0.000 1.005 55 S CB -0.450 62.737 63.200 -0.021 0.000 0.867 55 S HN 0.627 nan 8.310 nan 0.000 0.449 56 A N 1.353 124.149 122.820 -0.039 0.000 1.877 56 A HA 0.149 4.470 4.320 0.002 0.000 0.216 56 A C 2.466 180.068 177.584 0.029 0.000 1.186 56 A CA 1.993 54.033 52.037 0.005 0.000 0.620 56 A CB -1.405 17.583 19.000 -0.021 0.000 0.822 56 A HN 0.775 nan 8.150 nan 0.000 0.443 57 A N -1.127 121.681 122.820 -0.020 0.000 1.930 57 A HA -0.048 4.273 4.320 0.002 0.000 0.217 57 A C 2.286 179.860 177.584 -0.016 0.000 1.175 57 A CA 2.209 54.233 52.037 -0.022 0.000 0.627 57 A CB -1.164 17.807 19.000 -0.047 0.000 0.815 57 A HN 0.442 nan 8.150 nan 0.000 0.443 58 T N -1.344 113.192 114.554 -0.030 0.000 2.777 58 T HA -0.140 4.211 4.350 0.002 0.000 0.266 58 T C 1.890 176.621 174.700 0.052 0.000 1.040 58 T CA 1.812 63.906 62.100 -0.011 0.000 1.141 58 T CB -0.414 68.421 68.868 -0.056 0.000 0.868 58 T HN 0.783 nan 8.240 nan 0.000 0.444 59 H N 1.033 120.096 119.070 -0.013 0.000 2.357 59 H HA 0.095 4.652 4.556 0.002 0.000 0.301 59 H C 2.156 177.486 175.328 0.003 0.000 1.082 59 H CA 1.031 57.081 56.048 0.004 0.000 1.342 59 H CB -0.474 29.289 29.762 0.003 0.000 1.389 59 H HN 0.145 nan 8.280 nan 0.000 0.511 60 L N 0.055 121.270 121.223 -0.013 0.000 2.046 60 L HA -0.156 4.185 4.340 0.002 0.000 0.208 60 L C 1.699 178.524 176.870 -0.075 0.000 1.077 60 L CA 2.252 57.053 54.840 -0.065 0.000 0.747 60 L CB -1.016 41.043 42.059 -0.001 0.000 0.896 60 L HN 0.406 nan 8.230 nan 0.000 0.432 61 T N 0.241 114.767 114.554 -0.046 0.000 2.684 61 T HA -0.170 4.181 4.350 0.002 0.000 0.267 61 T C 2.100 176.774 174.700 -0.044 0.000 1.036 61 T CA 1.919 63.997 62.100 -0.037 0.000 1.148 61 T CB -0.347 68.505 68.868 -0.026 0.000 0.863 61 T HN 0.690 nan 8.240 nan 0.000 0.436 62 S N 1.600 117.265 115.700 -0.058 0.000 2.382 62 S HA -0.124 4.347 4.470 0.002 0.000 0.228 62 S C 1.987 176.537 174.600 -0.083 0.000 1.027 62 S CA 1.275 59.444 58.200 -0.052 0.000 0.991 62 S CB -0.387 62.791 63.200 -0.037 0.000 0.823 62 S HN 0.503 nan 8.310 nan 0.000 0.469 63 K N 0.949 121.250 120.400 -0.165 0.000 2.057 63 K HA 0.053 4.374 4.320 0.002 0.000 0.207 63 K C 2.215 178.783 176.600 -0.054 0.000 1.049 63 K CA 1.195 57.394 56.287 -0.147 0.000 0.931 63 K CB -0.312 32.055 32.500 -0.223 0.000 0.714 63 K HN 0.426 nan 8.250 nan 0.000 0.440 64 L N 1.033 122.234 121.223 -0.037 0.000 2.093 64 L HA -0.165 4.176 4.340 0.002 0.000 0.208 64 L C 2.278 179.177 176.870 0.048 0.000 1.085 64 L CA 0.865 55.709 54.840 0.007 0.000 0.755 64 L CB -0.173 41.891 42.059 0.007 0.000 0.904 64 L HN 0.265 nan 8.230 nan 0.000 0.435 65 L N -0.606 120.639 121.223 0.038 0.000 2.083 65 L HA -0.255 4.086 4.340 0.002 0.000 0.209 65 L C 2.517 179.445 176.870 0.098 0.000 1.083 65 L CA 1.337 56.218 54.840 0.068 0.000 0.752 65 L CB -0.507 41.578 42.059 0.044 0.000 0.899 65 L HN 0.198 nan 8.230 nan 0.000 0.433 66 K N 0.167 120.603 120.400 0.060 0.000 2.147 66 K HA -0.167 4.154 4.320 0.002 0.000 0.205 66 K C 1.717 178.368 176.600 0.085 0.000 1.049 66 K CA 1.141 57.466 56.287 0.064 0.000 0.936 66 K CB -0.058 32.457 32.500 0.024 0.000 0.722 66 K HN 0.385 nan 8.250 nan 0.000 0.446 67 E N -0.279 119.967 120.200 0.076 0.000 2.511 67 E HA -0.150 4.201 4.350 0.002 0.000 0.196 67 E C 1.244 177.904 176.600 0.099 0.000 1.066 67 E CA 0.156 56.593 56.400 0.061 0.000 0.871 67 E CB 0.019 29.735 29.700 0.027 0.000 0.863 67 E HN 0.348 nan 8.360 nan 0.000 0.520 68 Y N 2.506 122.836 120.300 0.051 0.000 2.145 68 Y HA -0.248 4.303 4.550 0.002 0.000 0.286 68 Y C 2.045 178.013 175.900 0.113 0.000 1.145 68 Y CA 2.184 60.346 58.100 0.103 0.000 1.148 68 Y CB 0.043 38.578 38.460 0.125 0.000 0.981 68 Y HN 0.049 nan 8.280 nan 0.000 0.507 69 E N -0.073 120.269 120.200 0.237 0.000 2.233 69 E HA -0.266 4.086 4.350 0.002 0.000 0.199 69 E C 1.617 178.200 176.600 -0.027 0.000 1.004 69 E CA 1.713 58.184 56.400 0.118 0.000 0.819 69 E CB -0.349 29.435 29.700 0.140 0.000 0.738 69 E HN 0.333 nan 8.360 nan 0.000 0.478 70 K N 0.411 120.776 120.400 -0.058 0.000 2.444 70 K HA 0.063 4.384 4.320 0.002 0.000 0.193 70 K C 0.103 176.578 176.600 -0.208 0.000 1.024 70 K CA 0.123 56.350 56.287 -0.101 0.000 1.077 70 K CB 0.457 32.921 32.500 -0.061 0.000 0.833 70 K HN 0.095 nan 8.250 nan 0.000 0.517 71 Q N 1.060 120.650 119.800 -0.351 0.000 2.288 71 Q HA 0.152 4.493 4.340 0.002 0.000 0.254 71 Q C -0.372 175.175 176.000 -0.756 0.000 0.932 71 Q CA 0.047 55.476 55.803 -0.623 0.000 0.902 71 Q CB 1.069 29.256 28.738 -0.918 0.000 1.203 71 Q HN 0.048 nan 8.270 nan 0.000 0.415 72 R N 2.580 122.691 120.500 -0.647 0.000 2.198 72 R HA 0.355 4.696 4.340 0.002 0.000 0.339 72 R C -0.620 175.360 176.300 -0.534 0.000 1.020 72 R CA -0.197 55.632 56.100 -0.453 0.000 0.864 72 R CB 0.282 30.442 30.300 -0.234 0.000 1.105 72 R HN 0.412 nan 8.270 nan 0.000 0.463 73 F N 3.607 123.504 119.950 -0.088 0.000 2.332 73 F HA 0.295 4.823 4.527 0.002 0.000 0.368 73 F C -0.920 174.859 175.800 -0.035 0.000 1.110 73 F CA -1.903 56.059 58.000 -0.062 0.000 1.087 73 F CB 0.445 39.405 39.000 -0.067 0.000 1.235 73 F HN 0.320 nan 8.300 nan 0.000 0.470 84 S N 1.508 117.248 115.700 0.067 0.000 2.355 84 S HA -0.094 4.377 4.470 0.002 0.000 0.222 84 S C 1.809 176.460 174.600 0.085 0.000 1.031 84 S CA 2.456 60.694 58.200 0.063 0.000 0.993 84 S CB -0.643 62.591 63.200 0.056 0.000 0.859 84 S HN 0.551 nan 8.310 nan 0.000 0.453 85 T N 3.133 117.753 114.554 0.110 0.000 2.684 85 T HA -0.017 4.334 4.350 0.002 0.000 0.267 85 T C 1.739 176.603 174.700 0.273 0.000 1.036 85 T CA 1.615 63.844 62.100 0.215 0.000 1.148 85 T CB -0.473 68.493 68.868 0.163 0.000 0.863 85 T HN 0.329 nan 8.240 nan 0.000 0.436 86 L N 0.722 122.037 121.223 0.153 0.000 2.083 86 L HA -0.125 4.216 4.340 0.002 0.000 0.209 86 L C 2.871 179.824 176.870 0.139 0.000 1.083 86 L CA 1.197 56.122 54.840 0.142 0.000 0.752 86 L CB -0.558 41.462 42.059 -0.064 0.000 0.899 86 L HN 0.243 nan 8.230 nan 0.000 0.433 87 Q N 0.376 120.227 119.800 0.086 0.000 2.124 87 Q HA -0.233 4.108 4.340 0.002 0.000 0.202 87 Q C 2.150 178.148 176.000 -0.004 0.000 0.977 87 Q CA 1.747 57.578 55.803 0.047 0.000 0.850 87 Q CB -0.096 28.663 28.738 0.034 0.000 0.901 87 Q HN 0.454 nan 8.270 nan 0.000 0.429 88 Q N -1.460 118.306 119.800 -0.056 0.000 2.123 88 Q HA -0.077 4.264 4.340 0.002 0.000 0.199 88 Q C 1.856 177.668 176.000 -0.314 0.000 0.966 88 Q CA 1.129 56.761 55.803 -0.286 0.000 0.845 88 Q CB -0.076 28.331 28.738 -0.551 0.000 0.907 88 Q HN 0.415 nan 8.270 nan 0.000 0.439 89 F N -0.067 119.830 119.950 -0.088 0.000 2.146 89 F HA -0.202 4.326 4.527 0.001 0.000 0.298 89 F C 2.790 178.569 175.800 -0.035 0.000 1.096 89 F CA 1.109 59.099 58.000 -0.017 0.000 1.275 89 F CB -0.070 38.980 39.000 0.084 0.000 1.008 89 F HN 0.039 nan 8.300 nan 0.000 0.480 90 S N -0.130 115.668 115.700 0.164 0.000 2.402 90 S HA -0.199 4.272 4.470 0.002 0.000 0.229 90 S C 2.108 176.729 174.600 0.034 0.000 1.021 90 S CA 1.248 59.498 58.200 0.082 0.000 0.974 90 S CB -0.273 62.962 63.200 0.058 0.000 0.800 90 S HN 0.331 nan 8.310 nan 0.000 0.484 91 K N 0.414 120.810 120.400 -0.006 0.000 2.001 91 K HA -0.040 4.281 4.320 0.002 0.000 0.208 91 K C 1.970 178.550 176.600 -0.033 0.000 1.048 91 K CA 1.644 57.911 56.287 -0.034 0.000 0.932 91 K CB -0.339 32.113 32.500 -0.080 0.000 0.715 91 K HN 0.314 nan 8.250 nan 0.000 0.437 92 V N 1.880 121.758 119.914 -0.061 0.000 2.287 92 V HA -0.284 3.838 4.120 0.002 0.000 0.248 92 V C 2.290 178.401 176.094 0.028 0.000 1.053 92 V CA 1.854 64.132 62.300 -0.038 0.000 1.027 92 V CB -0.470 31.312 31.823 -0.068 0.000 0.646 92 V HN 0.321 nan 8.190 nan 0.000 0.447 93 I N 0.394 121.006 120.570 0.070 0.000 2.315 93 I HA -0.220 3.952 4.170 0.002 0.000 0.248 93 I C 2.363 178.525 176.117 0.075 0.000 1.117 93 I CA 1.873 63.224 61.300 0.084 0.000 1.404 93 I CB -0.490 37.564 38.000 0.090 0.000 1.071 93 I HN 0.345 nan 8.210 nan 0.000 0.419 94 D N 1.104 121.538 120.400 0.056 0.000 2.144 94 D HA -0.205 4.436 4.640 0.002 0.000 0.199 94 D C 2.044 178.387 176.300 0.072 0.000 0.984 94 D CA 1.460 55.502 54.000 0.071 0.000 0.834 94 D CB 0.082 40.912 40.800 0.049 0.000 0.955 94 D HN 0.328 nan 8.370 nan 0.000 0.465 95 E N -0.409 119.814 120.200 0.038 0.000 2.051 95 E HA -0.138 4.213 4.350 0.002 0.000 0.192 95 E C 2.364 178.981 176.600 0.028 0.000 0.991 95 E CA 0.757 57.168 56.400 0.018 0.000 0.799 95 E CB -0.091 29.601 29.700 -0.014 0.000 0.748 95 E HN 0.349 nan 8.360 nan 0.000 0.449 96 L N 0.947 122.199 121.223 0.048 0.000 2.046 96 L HA -0.197 4.144 4.340 0.002 0.000 0.208 96 L C 2.750 179.740 176.870 0.200 0.000 1.077 96 L CA 1.314 56.204 54.840 0.082 0.000 0.747 96 L CB -0.751 41.379 42.059 0.118 0.000 0.896 96 L HN 0.214 nan 8.230 nan 0.000 0.432 97 S N -0.200 115.617 115.700 0.195 0.000 2.402 97 S HA -0.227 4.245 4.470 0.002 0.000 0.233 97 S C 2.169 176.873 174.600 0.173 0.000 1.030 97 S CA 1.606 59.935 58.200 0.216 0.000 1.003 97 S CB -0.549 62.776 63.200 0.209 0.000 0.813 97 S HN 0.575 nan 8.310 nan 0.000 0.477 98 S N 0.422 116.191 115.700 0.115 0.000 2.414 98 S HA -0.040 4.431 4.470 0.002 0.000 0.227 98 S C 2.070 176.709 174.600 0.064 0.000 1.022 98 S CA 0.736 58.977 58.200 0.068 0.000 0.958 98 S CB -1.309 61.916 63.200 0.042 0.000 0.797 98 S HN 0.680 nan 8.310 nan 0.000 0.493 99 C N 2.018 121.350 119.300 0.054 0.000 2.413 99 C HA -0.075 4.386 4.460 0.002 0.000 0.277 99 C C 2.782 177.863 174.990 0.152 0.000 1.228 99 C CA 1.016 60.066 59.018 0.054 0.000 1.731 99 C CB -1.703 25.964 27.740 -0.122 0.000 2.042 99 C HN 0.645 nan 8.230 nan 0.000 0.468 100 H N 0.588 119.786 119.070 0.212 0.000 2.353 100 H HA -0.133 4.424 4.556 0.001 0.000 0.298 100 H C 2.428 177.745 175.328 -0.019 0.000 1.103 100 H CA 2.032 58.120 56.048 0.067 0.000 1.293 100 H CB -0.630 29.161 29.762 0.049 0.000 1.372 100 H HN 0.537 nan 8.280 nan 0.000 0.501 101 A N 0.577 123.464 122.820 0.111 0.000 1.898 101 A HA -0.086 4.235 4.320 0.002 0.000 0.216 101 A C 2.877 180.468 177.584 0.013 0.000 1.181 101 A CA 1.371 53.424 52.037 0.027 0.000 0.620 101 A CB -0.774 18.222 19.000 -0.007 0.000 0.819 101 A HN 0.204 nan 8.150 nan 0.000 0.442 102 V N -0.216 119.713 119.914 0.026 0.000 2.295 102 V HA -0.231 3.890 4.120 0.002 0.000 0.246 102 V C 2.493 178.591 176.094 0.007 0.000 1.049 102 V CA 1.977 64.288 62.300 0.019 0.000 1.024 102 V CB -0.755 31.084 31.823 0.026 0.000 0.648 102 V HN 0.599 nan 8.190 nan 0.000 0.447 103 L N 0.073 121.288 121.223 -0.013 0.000 2.012 103 L HA -0.160 4.181 4.340 0.002 0.000 0.210 103 L C 2.543 179.377 176.870 -0.060 0.000 1.073 103 L CA 2.264 57.047 54.840 -0.095 0.000 0.748 103 L CB -0.898 40.961 42.059 -0.332 0.000 0.891 103 L HN 0.278 nan 8.230 nan 0.000 0.431 104 S N -1.054 114.622 115.700 -0.040 0.000 2.365 104 S HA -0.231 4.240 4.470 0.002 0.000 0.225 104 S C 1.807 176.452 174.600 0.076 0.000 1.039 104 S CA 1.918 60.117 58.200 -0.003 0.000 1.033 104 S CB -0.574 62.597 63.200 -0.047 0.000 0.887 104 S HN 0.649 nan 8.310 nan 0.000 0.447 105 T N 2.263 116.844 114.554 0.044 0.000 2.684 105 T HA -0.130 4.221 4.350 0.002 0.000 0.267 105 T C 1.946 176.682 174.700 0.060 0.000 1.036 105 T CA 1.216 63.350 62.100 0.057 0.000 1.148 105 T CB -0.309 68.574 68.868 0.025 0.000 0.863 105 T HN 0.451 nan 8.240 nan 0.000 0.436 106 Q N 0.264 120.088 119.800 0.039 0.000 2.079 106 Q HA 0.026 4.367 4.340 0.002 0.000 0.200 106 Q C 2.499 178.529 176.000 0.050 0.000 0.974 106 Q CA 0.962 56.785 55.803 0.034 0.000 0.840 106 Q CB -0.365 28.381 28.738 0.013 0.000 0.898 106 Q HN 0.477 nan 8.270 nan 0.000 0.430 107 L N 0.187 121.450 121.223 0.067 0.000 2.079 107 L HA -0.227 4.114 4.340 0.002 0.000 0.210 107 L C 2.511 179.410 176.870 0.049 0.000 1.081 107 L CA 1.049 55.951 54.840 0.103 0.000 0.752 107 L CB -0.702 41.461 42.059 0.174 0.000 0.896 107 L HN 0.228 nan 8.230 nan 0.000 0.433 108 A N 0.240 123.116 122.820 0.094 0.000 1.865 108 A HA -0.235 4.086 4.320 0.002 0.000 0.217 108 A C 1.898 179.455 177.584 -0.045 0.000 1.191 108 A CA 2.138 54.114 52.037 -0.101 0.000 0.623 108 A CB -0.514 18.563 19.000 0.129 0.000 0.826 108 A HN 0.395 nan 8.150 nan 0.000 0.444 109 D N -0.049 120.370 120.400 0.031 0.000 2.137 109 D HA 0.218 4.859 4.640 0.002 0.000 0.202 109 D C 1.234 177.615 176.300 0.136 0.000 0.970 109 D CA 1.245 55.280 54.000 0.059 0.000 0.837 109 D CB -0.465 40.349 40.800 0.023 0.000 0.981 109 D HN 0.463 nan 8.370 nan 0.000 0.475 114 P HA -0.054 nan 4.420 nan 0.000 0.218 114 P C 1.935 179.113 177.300 -0.203 0.000 1.149 114 P CA 1.712 64.502 63.100 -0.517 0.000 0.817 114 P CB 0.080 31.633 31.700 -0.245 0.000 0.785 115 I N -0.252 120.282 120.570 -0.059 0.000 2.439 115 I HA -0.133 4.038 4.170 0.002 0.000 0.251 115 I C 1.824 178.057 176.117 0.194 0.000 1.139 115 I CA 1.774 63.124 61.300 0.085 0.000 1.438 115 I CB -1.078 36.980 38.000 0.096 0.000 1.085 115 I HN -0.127 nan 8.210 nan 0.000 0.427 116 T N -0.156 114.499 114.554 0.169 0.000 2.812 116 T HA -0.196 4.155 4.350 0.002 0.000 0.264 116 T C 1.771 176.494 174.700 0.038 0.000 1.042 116 T CA 1.534 63.747 62.100 0.188 0.000 1.140 116 T CB -0.179 68.841 68.868 0.255 0.000 0.870 116 T HN 0.479 nan 8.240 nan 0.000 0.445 117 Q N -0.131 119.635 119.800 -0.056 0.000 2.084 117 Q HA -0.115 4.227 4.340 0.002 0.000 0.202 117 Q C 2.042 178.023 176.000 -0.032 0.000 0.978 117 Q CA 1.284 57.036 55.803 -0.084 0.000 0.844 117 Q CB -0.315 28.239 28.738 -0.306 0.000 0.898 117 Q HN 0.512 nan 8.270 nan 0.000 0.426 118 F N 1.627 121.503 119.950 -0.124 0.000 2.095 118 F HA -0.225 4.304 4.527 0.003 0.000 0.298 118 F C 2.291 178.047 175.800 -0.072 0.000 1.104 118 F CA 2.087 60.041 58.000 -0.077 0.000 1.232 118 F CB -0.162 38.803 39.000 -0.057 0.000 0.987 118 F HN 0.003 nan 8.300 nan 0.000 0.475 119 K N -0.069 120.298 120.400 -0.055 0.000 2.031 119 K HA -0.142 4.179 4.320 0.002 0.000 0.205 119 K C 1.816 178.281 176.600 -0.224 0.000 1.049 119 K CA 1.610 57.780 56.287 -0.196 0.000 0.939 119 K CB -0.187 32.155 32.500 -0.262 0.000 0.717 119 K HN 0.215 nan 8.250 nan 0.000 0.438 120 E N 0.285 120.386 120.200 -0.164 0.000 2.230 120 E HA -0.093 4.258 4.350 0.002 0.000 0.192 120 E C 2.034 178.576 176.600 -0.097 0.000 0.987 120 E CA 0.632 56.962 56.400 -0.118 0.000 0.841 120 E CB 0.134 29.797 29.700 -0.062 0.000 0.783 120 E HN 0.341 nan 8.360 nan 0.000 0.481 121 R N 0.578 121.015 120.500 -0.105 0.000 2.084 121 R HA -0.029 4.312 4.340 0.002 0.000 0.209 121 R C 1.438 177.652 176.300 -0.142 0.000 1.173 121 R CA 0.709 56.757 56.100 -0.086 0.000 1.053 121 R CB 0.254 30.530 30.300 -0.040 0.000 0.948 121 R HN -0.060 nan 8.270 nan 0.000 0.460 122 D N 1.224 121.480 120.400 -0.240 0.000 2.091 122 D HA -0.111 4.530 4.640 0.002 0.000 0.199 122 D C 2.076 178.158 176.300 -0.362 0.000 0.980 122 D CA 1.035 54.843 54.000 -0.321 0.000 0.831 122 D CB -0.172 40.372 40.800 -0.426 0.000 0.987 122 D HN 0.235 nan 8.370 nan 0.000 0.460 123 L N 0.826 121.746 121.223 -0.506 0.000 2.191 123 L HA -0.142 4.199 4.340 0.002 0.000 0.212 123 L C 2.516 179.288 176.870 -0.164 0.000 1.103 123 L CA 0.930 55.576 54.840 -0.323 0.000 0.769 123 L CB -0.335 41.538 42.059 -0.311 0.000 0.908 123 L HN 0.020 nan 8.230 nan 0.000 0.438 124 K N 0.683 120.992 120.400 -0.151 0.000 2.057 124 K HA -0.230 4.092 4.320 0.002 0.000 0.206 124 K C 2.047 178.611 176.600 -0.061 0.000 1.050 124 K CA 1.421 57.653 56.287 -0.091 0.000 0.935 124 K CB 0.008 32.458 32.500 -0.084 0.000 0.715 124 K HN 0.246 nan 8.250 nan 0.000 0.439 125 E N 0.482 120.643 120.200 -0.064 0.000 2.085 125 E HA -0.206 4.145 4.350 0.002 0.000 0.194 125 E C 1.945 178.553 176.600 0.014 0.000 0.994 125 E CA 1.215 57.598 56.400 -0.028 0.000 0.801 125 E CB 0.043 29.724 29.700 -0.031 0.000 0.743 125 E HN 0.255 nan 8.360 nan 0.000 0.453 126 I N 1.280 121.860 120.570 0.016 0.000 2.163 126 I HA -0.299 3.872 4.170 0.002 0.000 0.243 126 I C 2.495 178.677 176.117 0.109 0.000 1.085 126 I CA 1.227 62.597 61.300 0.115 0.000 1.347 126 I CB -1.169 36.880 38.000 0.083 0.000 1.044 126 I HN 0.298 nan 8.210 nan 0.000 0.408 127 L N -0.102 121.138 121.223 0.027 0.000 2.056 127 L HA -0.197 4.144 4.340 0.002 0.000 0.207 127 L C 2.559 179.406 176.870 -0.037 0.000 1.078 127 L CA 1.544 56.383 54.840 -0.002 0.000 0.749 127 L CB -1.002 41.047 42.059 -0.016 0.000 0.901 127 L HN 0.239 nan 8.230 nan 0.000 0.433 128 T N 0.520 115.057 114.554 -0.029 0.000 2.684 128 T HA -0.194 4.157 4.350 0.002 0.000 0.267 128 T C 1.967 176.635 174.700 -0.053 0.000 1.036 128 T CA 1.341 63.419 62.100 -0.037 0.000 1.148 128 T CB -0.286 68.566 68.868 -0.026 0.000 0.863 128 T HN 0.197 nan 8.240 nan 0.000 0.436 129 L N 0.593 121.792 121.223 -0.040 0.000 2.156 129 L HA -0.007 4.334 4.340 0.002 0.000 0.208 129 L C 2.735 179.416 176.870 -0.315 0.000 1.095 129 L CA 1.049 55.861 54.840 -0.046 0.000 0.770 129 L CB -0.468 41.668 42.059 0.129 0.000 0.914 129 L HN 0.213 nan 8.230 nan 0.000 0.439 130 K N 0.857 120.939 120.400 -0.529 0.000 2.032 130 K HA -0.235 4.086 4.320 0.002 0.000 0.209 130 K C 1.859 178.278 176.600 -0.303 0.000 1.048 130 K CA 1.864 57.672 56.287 -0.797 0.000 0.927 130 K CB 0.062 32.322 32.500 -0.399 0.000 0.712 130 K HN 0.317 nan 8.250 nan 0.000 0.441 131 E N 0.055 120.156 120.200 -0.166 0.000 2.072 131 E HA -0.122 4.229 4.350 0.002 0.000 0.190 131 E C 1.981 178.538 176.600 -0.071 0.000 0.982 131 E CA 1.022 57.363 56.400 -0.098 0.000 0.803 131 E CB 0.064 29.724 29.700 -0.066 0.000 0.755 131 E HN 0.046 nan 8.360 nan 0.000 0.453 132 V N 1.077 120.964 119.914 -0.046 0.000 2.282 132 V HA -0.276 3.845 4.120 0.002 0.000 0.249 132 V C 2.012 178.135 176.094 0.048 0.000 1.057 132 V CA 1.944 64.247 62.300 0.005 0.000 1.032 132 V CB -0.477 31.362 31.823 0.026 0.000 0.645 132 V HN 0.300 nan 8.190 nan 0.000 0.447 133 F N 1.052 120.937 119.950 -0.109 0.000 2.171 133 F HA -0.190 4.338 4.527 0.002 0.000 0.300 133 F C 2.411 178.181 175.800 -0.050 0.000 1.090 133 F CA 2.169 60.125 58.000 -0.073 0.000 1.293 133 F CB -0.483 38.455 39.000 -0.104 0.000 1.013 133 F HN 0.173 nan 8.300 nan 0.000 0.486 134 Q N 0.901 120.515 119.800 -0.311 0.000 2.084 134 Q HA -0.142 4.199 4.340 0.002 0.000 0.202 134 Q C 2.082 177.951 176.000 -0.218 0.000 0.978 134 Q CA 2.366 57.961 55.803 -0.346 0.000 0.844 134 Q CB -0.567 28.053 28.738 -0.197 0.000 0.898 134 Q HN 0.624 nan 8.270 nan 0.000 0.426 135 I N 0.050 120.546 120.570 -0.123 0.000 2.315 135 I HA -0.232 3.939 4.170 0.002 0.000 0.248 135 I C 2.199 178.286 176.117 -0.050 0.000 1.117 135 I CA 0.888 62.146 61.300 -0.070 0.000 1.404 135 I CB -0.476 37.503 38.000 -0.036 0.000 1.071 135 I HN 0.293 nan 8.210 nan 0.000 0.419 136 A N 0.107 122.903 122.820 -0.039 0.000 1.902 136 A HA -0.192 4.130 4.320 0.002 0.000 0.217 136 A C 2.493 180.073 177.584 -0.007 0.000 1.181 136 A CA 2.157 54.202 52.037 0.014 0.000 0.623 136 A CB -0.705 18.342 19.000 0.078 0.000 0.818 136 A HN 0.368 nan 8.150 nan 0.000 0.443 137 S N 0.645 116.263 115.700 -0.136 0.000 2.348 137 S HA -0.181 4.290 4.470 0.002 0.000 0.221 137 S C 1.935 176.505 174.600 -0.050 0.000 1.033 137 S CA 1.439 59.553 58.200 -0.144 0.000 1.010 137 S CB -0.532 62.424 63.200 -0.407 0.000 0.891 137 S HN 0.681 nan 8.310 nan 0.000 0.442 138 N N 1.835 120.488 118.700 -0.078 0.000 2.060 138 N HA -0.134 4.607 4.740 0.002 0.000 0.195 138 N C 1.240 176.743 175.510 -0.012 0.000 1.028 138 N CA 1.460 54.483 53.050 -0.044 0.000 0.861 138 N CB -0.755 37.703 38.487 -0.048 0.000 1.029 138 N HN 0.336 nan 8.380 nan 0.000 0.428 139 D N -0.683 119.721 120.400 0.008 0.000 2.117 139 D HA -0.134 4.507 4.640 0.002 0.000 0.197 139 D C 1.888 178.221 176.300 0.054 0.000 0.987 139 D CA 0.999 55.016 54.000 0.028 0.000 0.829 139 D CB -0.384 40.440 40.800 0.040 0.000 0.961 139 D HN 0.460 nan 8.370 nan 0.000 0.460 140 H N 0.814 119.879 119.070 -0.009 0.000 2.395 140 H HA -0.061 4.496 4.556 0.002 0.000 0.299 140 H C 1.224 176.547 175.328 -0.008 0.000 1.070 140 H CA 1.555 57.603 56.048 0.000 0.000 1.356 140 H CB 0.010 29.779 29.762 0.011 0.000 1.401 140 H HN -0.088 nan 8.280 nan 0.000 0.524 141 D N 0.221 120.574 120.400 -0.078 0.000 2.149 141 D HA -0.146 4.495 4.640 0.002 0.000 0.198 141 D C 2.175 178.404 176.300 -0.119 0.000 0.990 141 D CA 1.436 55.364 54.000 -0.120 0.000 0.839 141 D CB -0.581 40.190 40.800 -0.048 0.000 0.948 141 D HN 0.565 nan 8.370 nan 0.000 0.460 142 A N 0.778 123.553 122.820 -0.076 0.000 1.930 142 A HA 0.016 4.338 4.320 0.002 0.000 0.217 142 A C 2.295 179.841 177.584 -0.064 0.000 1.175 142 A CA 2.001 54.006 52.037 -0.053 0.000 0.627 142 A CB -0.604 18.380 19.000 -0.027 0.000 0.815 142 A HN 0.233 nan 8.150 nan 0.000 0.443 143 A N 0.029 122.793 122.820 -0.093 0.000 1.898 143 A HA -0.034 4.287 4.320 0.002 0.000 0.216 143 A C 2.001 179.517 177.584 -0.114 0.000 1.181 143 A CA 1.535 53.521 52.037 -0.085 0.000 0.620 143 A CB -0.458 18.503 19.000 -0.066 0.000 0.819 143 A HN 0.389 nan 8.150 nan 0.000 0.442 144 I N 0.458 120.880 120.570 -0.247 0.000 2.226 144 I HA -0.206 3.966 4.170 0.002 0.000 0.245 144 I C 2.036 178.124 176.117 -0.048 0.000 1.100 144 I CA 1.608 62.791 61.300 -0.195 0.000 1.374 144 I CB -1.730 36.092 38.000 -0.297 0.000 1.057 144 I HN 0.306 nan 8.210 nan 0.000 0.413 145 N N 0.731 119.398 118.700 -0.056 0.000 2.120 145 N HA -0.193 4.548 4.740 0.002 0.000 0.188 145 N C 1.983 177.496 175.510 0.005 0.000 1.024 145 N CA 1.088 54.128 53.050 -0.018 0.000 0.852 145 N CB -0.256 38.214 38.487 -0.029 0.000 1.003 145 N HN 0.237 nan 8.380 nan 0.000 0.424 146 R N -1.038 119.464 120.500 0.004 0.000 2.092 146 R HA -0.123 4.218 4.340 0.002 0.000 0.231 146 R C 1.941 178.259 176.300 0.031 0.000 1.119 146 R CA 0.959 57.064 56.100 0.009 0.000 0.970 146 R CB -0.325 29.977 30.300 0.003 0.000 0.864 146 R HN 0.332 nan 8.270 nan 0.000 0.440 147 Y N 0.377 120.632 120.300 -0.074 0.000 2.181 147 Y HA -0.229 4.322 4.550 0.002 0.000 0.288 147 Y C 2.639 178.504 175.900 -0.058 0.000 1.146 147 Y CA 2.050 60.105 58.100 -0.074 0.000 1.164 147 Y CB -0.349 38.057 38.460 -0.090 0.000 0.982 147 Y HN 0.105 nan 8.280 nan 0.000 0.515 148 S N 0.117 115.902 115.700 0.143 0.000 2.356 148 S HA -0.256 4.216 4.470 0.002 0.000 0.223 148 S C 2.316 176.904 174.600 -0.020 0.000 1.032 148 S CA 1.540 59.779 58.200 0.065 0.000 1.005 148 S CB -0.566 62.668 63.200 0.056 0.000 0.867 148 S HN 0.609 nan 8.310 nan 0.000 0.449 149 R N 0.421 120.908 120.500 -0.022 0.000 2.096 149 R HA -0.073 4.269 4.340 0.002 0.000 0.240 149 R C 2.267 178.526 176.300 -0.069 0.000 1.139 149 R CA 1.975 58.052 56.100 -0.037 0.000 0.952 149 R CB -0.526 29.758 30.300 -0.027 0.000 0.854 149 R HN 0.500 nan 8.270 nan 0.000 0.436 150 L N 1.005 122.165 121.223 -0.104 0.000 2.217 150 L HA -0.062 4.279 4.340 0.002 0.000 0.211 150 L C 2.622 179.379 176.870 -0.188 0.000 1.107 150 L CA 1.089 55.846 54.840 -0.138 0.000 0.783 150 L CB -0.476 41.495 42.059 -0.147 0.000 0.919 150 L HN 0.364 nan 8.230 nan 0.000 0.442 151 S N 0.149 115.700 115.700 -0.248 0.000 2.440 151 S HA -0.188 4.283 4.470 0.002 0.000 0.238 151 S C 1.668 176.195 174.600 -0.121 0.000 1.010 151 S CA 0.943 59.004 58.200 -0.231 0.000 0.972 151 S CB -0.289 62.784 63.200 -0.211 0.000 0.774 151 S HN 0.457 nan 8.310 nan 0.000 0.501 152 K N 1.428 121.775 120.400 -0.089 0.000 2.417 152 K HA 0.163 4.484 4.320 0.002 0.000 0.196 152 K C 0.109 176.679 176.600 -0.050 0.000 1.023 152 K CA 0.137 56.391 56.287 -0.056 0.000 1.122 152 K CB 0.099 32.575 32.500 -0.040 0.000 0.850 152 K HN 0.681 nan 8.250 nan 0.000 0.521 153 K N 0.321 120.685 120.400 -0.060 0.000 2.482 153 K HA 0.340 4.662 4.320 0.002 0.000 0.257 153 K C -0.895 175.677 176.600 -0.047 0.000 0.969 153 K CA -1.111 55.148 56.287 -0.047 0.000 0.842 153 K CB 1.830 34.305 32.500 -0.042 0.000 1.359 153 K HN -0.194 nan 8.250 nan 0.000 0.441 154 R N 1.575 122.054 120.500 -0.034 0.000 2.370 154 R HA 0.082 4.423 4.340 0.002 0.000 0.309 154 R C -0.827 175.457 176.300 -0.027 0.000 1.059 154 R CA 0.371 56.454 56.100 -0.028 0.000 0.981 154 R CB 0.522 30.810 30.300 -0.020 0.000 0.972 154 R HN 0.642 nan 8.270 nan 0.000 0.437 155 E N 2.514 122.698 120.200 -0.027 0.000 2.413 155 E HA 0.125 4.476 4.350 0.002 0.000 0.277 155 E C -0.987 175.609 176.600 -0.007 0.000 0.958 155 E CA -0.919 55.468 56.400 -0.022 0.000 0.779 155 E CB 1.550 31.229 29.700 -0.035 0.000 1.278 155 E HN 0.798 nan 8.360 nan 0.000 0.456 156 N N 0.526 119.227 118.700 0.002 0.000 2.424 156 N HA 0.036 4.777 4.740 0.002 0.000 0.257 156 N C 0.303 175.841 175.510 0.046 0.000 1.250 156 N CA 0.042 53.102 53.050 0.018 0.000 0.946 156 N CB 0.615 39.108 38.487 0.011 0.000 1.175 156 N HN 0.221 nan 8.380 nan 0.000 0.477 157 D N 0.299 120.745 120.400 0.076 0.000 2.158 157 D HA -0.193 4.448 4.640 0.002 0.000 0.197 157 D C 1.451 177.876 176.300 0.209 0.000 0.995 157 D CA 1.429 55.538 54.000 0.181 0.000 0.846 157 D CB 0.029 40.922 40.800 0.155 0.000 0.941 157 D HN 0.669 nan 8.370 nan 0.000 0.456 158 K N 0.481 120.930 120.400 0.083 0.000 1.991 158 K HA -0.120 4.201 4.320 0.002 0.000 0.212 158 K C 2.054 178.705 176.600 0.086 0.000 1.049 158 K CA 0.943 57.264 56.287 0.056 0.000 0.932 158 K CB -0.234 32.271 32.500 0.009 0.000 0.717 158 K HN -0.066 nan 8.250 nan 0.000 0.441 159 V N 1.550 121.495 119.914 0.051 0.000 2.626 159 V HA -0.182 3.939 4.120 0.002 0.000 0.252 159 V C 1.971 178.079 176.094 0.023 0.000 1.067 159 V CA 1.548 63.865 62.300 0.029 0.000 1.081 159 V CB -0.249 31.575 31.823 0.002 0.000 0.686 159 V HN 0.342 nan 8.190 nan 0.000 0.468 160 K N -1.331 119.090 120.400 0.036 0.000 2.062 160 K HA -0.134 4.188 4.320 0.002 0.000 0.205 160 K C 2.097 178.694 176.600 -0.004 0.000 1.051 160 K CA 1.484 57.760 56.287 -0.019 0.000 0.941 160 K CB -0.252 32.227 32.500 -0.035 0.000 0.719 160 K HN 0.428 nan 8.250 nan 0.000 0.440 161 Y N 1.728 122.015 120.300 -0.022 0.000 2.200 161 Y HA -0.206 4.345 4.550 0.002 0.000 0.290 161 Y C 2.543 178.432 175.900 -0.019 0.000 1.137 161 Y CA 1.502 59.596 58.100 -0.010 0.000 1.163 161 Y CB -0.060 38.402 38.460 0.004 0.000 0.988 161 Y HN 0.185 nan 8.280 nan 0.000 0.518 162 E N -0.275 120.009 120.200 0.140 0.000 2.051 162 E HA -0.185 4.166 4.350 0.002 0.000 0.192 162 E C 2.174 178.789 176.600 0.025 0.000 0.991 162 E CA 1.689 58.132 56.400 0.071 0.000 0.799 162 E CB -0.191 29.541 29.700 0.052 0.000 0.748 162 E HN 0.243 nan 8.360 nan 0.000 0.449 163 V N 0.846 120.768 119.914 0.013 0.000 2.307 163 V HA -0.236 3.885 4.120 0.002 0.000 0.245 163 V C 2.414 178.517 176.094 0.014 0.000 1.045 163 V CA 2.145 64.455 62.300 0.015 0.000 1.024 163 V CB -0.727 31.096 31.823 -0.000 0.000 0.651 163 V HN 0.396 nan 8.190 nan 0.000 0.449 164 T N -0.046 114.492 114.554 -0.025 0.000 2.665 164 T HA -0.282 4.069 4.350 0.002 0.000 0.268 164 T C 1.870 176.238 174.700 -0.554 0.000 1.035 164 T CA 1.959 63.914 62.100 -0.243 0.000 1.151 164 T CB -0.333 68.376 68.868 -0.264 0.000 0.862 164 T HN 0.744 nan 8.240 nan 0.000 0.438 165 E N 1.095 121.131 120.200 -0.273 0.000 2.118 165 E HA -0.233 4.118 4.350 0.002 0.000 0.195 165 E C 1.433 178.001 176.600 -0.054 0.000 0.992 165 E CA 1.554 57.878 56.400 -0.127 0.000 0.804 165 E CB -0.205 29.521 29.700 0.043 0.000 0.741 165 E HN 0.371 nan 8.360 nan 0.000 0.458 166 D N 0.416 120.792 120.400 -0.040 0.000 2.178 166 D HA -0.089 4.552 4.640 0.002 0.000 0.202 166 D C 2.123 178.439 176.300 0.027 0.000 0.974 166 D CA 0.742 54.750 54.000 0.013 0.000 0.841 166 D CB 0.004 40.813 40.800 0.015 0.000 0.953 166 D HN 0.116 nan 8.370 nan 0.000 0.478 167 V N 0.894 120.775 119.914 -0.055 0.000 2.343 167 V HA -0.258 3.863 4.120 0.002 0.000 0.247 167 V C 2.103 178.303 176.094 0.177 0.000 1.051 167 V CA 1.324 63.625 62.300 0.002 0.000 1.036 167 V CB -0.585 31.130 31.823 -0.180 0.000 0.654 167 V HN 0.139 nan 8.190 nan 0.000 0.451 168 Y N 1.502 121.838 120.300 0.059 0.000 2.163 168 Y HA -0.196 4.355 4.550 0.002 0.000 0.288 168 Y C 3.026 178.948 175.900 0.036 0.000 1.136 168 Y CA 1.575 59.694 58.100 0.032 0.000 1.147 168 Y CB -1.701 36.770 38.460 0.019 0.000 0.987 168 Y HN 0.496 nan 8.280 nan 0.000 0.509 169 T N -2.617 112.071 114.554 0.223 0.000 2.857 169 T HA -0.133 4.218 4.350 0.002 0.000 0.266 169 T C 2.138 176.912 174.700 0.123 0.000 1.048 169 T CA 1.287 63.473 62.100 0.144 0.000 1.139 169 T CB -0.849 68.088 68.868 0.115 0.000 0.874 169 T HN 0.367 nan 8.240 nan 0.000 0.455 170 S N 1.609 117.400 115.700 0.152 0.000 2.383 170 S HA -0.067 4.404 4.470 0.002 0.000 0.227 170 S C 2.240 176.908 174.600 0.114 0.000 1.026 170 S CA 0.845 59.148 58.200 0.172 0.000 0.981 170 S CB -0.527 62.814 63.200 0.234 0.000 0.818 170 S HN 0.409 nan 8.310 nan 0.000 0.472 171 R N 2.101 122.626 120.500 0.042 0.000 2.081 171 R HA 0.098 4.439 4.340 0.002 0.000 0.235 171 R C 2.277 178.534 176.300 -0.072 0.000 1.131 171 R CA 1.957 57.890 56.100 -0.278 0.000 0.960 171 R CB -0.786 29.366 30.300 -0.248 0.000 0.856 171 R HN 0.615 nan 8.270 nan 0.000 0.436 172 K N 0.240 120.647 120.400 0.010 0.000 2.057 172 K HA -0.185 4.136 4.320 0.002 0.000 0.207 172 K C 1.997 178.641 176.600 0.073 0.000 1.049 172 K CA 1.804 58.111 56.287 0.034 0.000 0.931 172 K CB -0.140 32.380 32.500 0.033 0.000 0.714 172 K HN 0.108 nan 8.250 nan 0.000 0.440 173 K N 0.824 121.269 120.400 0.074 0.000 2.032 173 K HA -0.254 4.068 4.320 0.002 0.000 0.209 173 K C 2.309 178.975 176.600 0.110 0.000 1.048 173 K CA 1.865 58.205 56.287 0.090 0.000 0.927 173 K CB -0.104 32.448 32.500 0.087 0.000 0.712 173 K HN 0.232 nan 8.250 nan 0.000 0.441 174 Q N -0.401 119.459 119.800 0.099 0.000 2.077 174 Q HA -0.296 4.045 4.340 0.002 0.000 0.206 174 Q C 2.067 178.180 176.000 0.189 0.000 0.989 174 Q CA 2.239 58.132 55.803 0.149 0.000 0.853 174 Q CB -0.211 28.556 28.738 0.048 0.000 0.907 174 Q HN 0.529 nan 8.270 nan 0.000 0.418 175 H N -0.228 118.851 119.070 0.016 0.000 2.353 175 H HA -0.086 4.472 4.556 0.002 0.000 0.300 175 H C 2.062 177.348 175.328 -0.070 0.000 1.090 175 H CA 2.178 58.205 56.048 -0.035 0.000 1.327 175 H CB 0.136 29.853 29.762 -0.074 0.000 1.383 175 H HN 0.325 nan 8.280 nan 0.000 0.508 176 Q N 0.026 119.837 119.800 0.018 0.000 2.050 176 Q HA -0.079 4.262 4.340 0.002 0.000 0.202 176 Q C 1.130 177.020 176.000 -0.183 0.000 0.980 176 Q CA 1.542 57.276 55.803 -0.114 0.000 0.840 176 Q CB -0.130 28.605 28.738 -0.004 0.000 0.898 176 Q HN 0.593 nan 8.270 nan 0.000 0.424 181 Y N 1.836 122.161 120.300 0.040 0.000 2.145 181 Y HA -0.136 4.415 4.550 0.002 0.000 0.286 181 Y C 2.367 178.249 175.900 -0.030 0.000 1.145 181 Y CA 1.834 59.926 58.100 -0.014 0.000 1.148 181 Y CB -0.907 37.495 38.460 -0.096 0.000 0.981 181 Y HN 0.126 nan 8.280 nan 0.000 0.507 182 F N -0.339 119.431 119.950 -0.300 0.000 2.171 182 F HA -0.217 4.312 4.527 0.002 0.000 0.300 182 F C 2.747 178.369 175.800 -0.297 0.000 1.090 182 F CA 1.762 59.509 58.000 -0.421 0.000 1.293 182 F CB -0.955 37.794 39.000 -0.417 0.000 1.013 182 F HN 0.247 nan 8.300 nan 0.000 0.486 183 C N 0.426 119.725 119.300 -0.002 0.000 2.413 183 C HA -0.180 4.281 4.460 0.002 0.000 0.277 183 C C 3.124 178.061 174.990 -0.087 0.000 1.228 183 C CA 1.666 60.667 59.018 -0.028 0.000 1.731 183 C CB -1.665 26.106 27.740 0.051 0.000 2.042 183 C HN 0.606 nan 8.230 nan 0.000 0.468 184 A N -0.273 122.524 122.820 -0.039 0.000 1.933 184 A HA -0.062 4.259 4.320 0.002 0.000 0.218 184 A C 2.152 179.692 177.584 -0.074 0.000 1.175 184 A CA 1.719 53.745 52.037 -0.018 0.000 0.628 184 A CB -0.634 18.395 19.000 0.049 0.000 0.814 184 A HN 0.690 nan 8.150 nan 0.000 0.444 185 L N -0.624 120.471 121.223 -0.215 0.000 2.093 185 L HA -0.185 4.156 4.340 0.002 0.000 0.208 185 L C 2.499 179.299 176.870 -0.117 0.000 1.085 185 L CA 1.533 56.242 54.840 -0.219 0.000 0.755 185 L CB -0.515 41.288 42.059 -0.428 0.000 0.904 185 L HN 0.542 nan 8.230 nan 0.000 0.435 186 N N -0.399 118.086 118.700 -0.357 0.000 2.084 186 N HA -0.191 4.550 4.740 0.002 0.000 0.190 186 N C 1.687 177.271 175.510 0.124 0.000 1.030 186 N CA 2.082 55.038 53.050 -0.158 0.000 0.849 186 N CB -0.117 38.166 38.487 -0.341 0.000 1.012 186 N HN 0.082 nan 8.380 nan 0.000 0.423 187 T N 0.537 115.151 114.554 0.101 0.000 2.803 187 T HA -0.136 4.215 4.350 0.002 0.000 0.269 187 T C 1.713 176.556 174.700 0.237 0.000 1.052 187 T CA 0.928 63.152 62.100 0.206 0.000 1.136 187 T CB -0.382 68.537 68.868 0.086 0.000 0.864 187 T HN 0.181 nan 8.240 nan 0.000 0.467 188 L N 1.112 122.418 121.223 0.139 0.000 2.187 188 L HA -0.091 4.250 4.340 0.002 0.000 0.213 188 L C 2.451 179.402 176.870 0.134 0.000 1.100 188 L CA 1.541 56.470 54.840 0.149 0.000 0.765 188 L CB -0.473 41.644 42.059 0.096 0.000 0.904 188 L HN 0.138 nan 8.230 nan 0.000 0.437 189 Q N -1.403 118.426 119.800 0.050 0.000 2.170 189 Q HA -0.197 4.144 4.340 0.002 0.000 0.203 189 Q C 2.147 178.020 176.000 -0.212 0.000 0.976 189 Q CA 1.824 57.546 55.803 -0.136 0.000 0.858 189 Q CB -0.379 28.203 28.738 -0.259 0.000 0.907 189 Q HN 0.598 nan 8.270 nan 0.000 0.433 190 Y N 0.819 121.140 120.300 0.034 0.000 2.206 190 Y HA -0.060 4.491 4.550 0.002 0.000 0.292 190 Y C 2.388 178.308 175.900 0.033 0.000 1.123 190 Y CA 0.869 58.984 58.100 0.024 0.000 1.142 190 Y CB -0.107 38.368 38.460 0.026 0.000 1.006 190 Y HN -0.011 nan 8.280 nan 0.000 0.518 191 K N 0.594 121.146 120.400 0.253 0.000 2.103 191 K HA -0.238 4.083 4.320 0.002 0.000 0.207 191 K C 2.141 178.812 176.600 0.118 0.000 1.048 191 K CA 1.510 57.940 56.287 0.239 0.000 0.930 191 K CB -0.177 32.532 32.500 0.350 0.000 0.716 191 K HN 0.216 nan 8.250 nan 0.000 0.444 192 K N 1.862 122.308 120.400 0.076 0.000 2.032 192 K HA -0.214 4.107 4.320 0.002 0.000 0.209 192 K C 1.754 178.223 176.600 -0.218 0.000 1.048 192 K CA 1.674 57.838 56.287 -0.204 0.000 0.927 192 K CB 0.052 32.514 32.500 -0.064 0.000 0.712 192 K HN 0.042 nan 8.250 nan 0.000 0.441 193 K N 0.411 120.751 120.400 -0.100 0.000 2.025 193 K HA -0.071 4.250 4.320 0.002 0.000 0.207 193 K C 2.248 178.808 176.600 -0.067 0.000 1.049 193 K CA 1.569 57.809 56.287 -0.078 0.000 0.933 193 K CB -0.168 32.309 32.500 -0.038 0.000 0.714 193 K HN 0.186 nan 8.250 nan 0.000 0.438 194 I N 1.106 121.657 120.570 -0.032 0.000 2.208 194 I HA -0.275 3.896 4.170 0.002 0.000 0.245 194 I C 2.379 178.450 176.117 -0.076 0.000 1.097 194 I CA 1.243 62.531 61.300 -0.021 0.000 1.363 194 I CB -0.314 37.702 38.000 0.028 0.000 1.051 194 I HN 0.153 nan 8.210 nan 0.000 0.413 195 A N 0.067 122.785 122.820 -0.169 0.000 2.119 195 A HA 0.008 4.329 4.320 0.002 0.000 0.216 195 A C 2.240 179.678 177.584 -0.243 0.000 1.152 195 A CA 0.807 52.692 52.037 -0.255 0.000 0.708 195 A CB -0.387 18.277 19.000 -0.559 0.000 0.805 195 A HN 0.360 nan 8.150 nan 0.000 0.460 196 L N -0.935 120.164 121.223 -0.207 0.000 2.049 196 L HA -0.031 4.310 4.340 0.002 0.000 0.203 196 L C 2.412 179.243 176.870 -0.065 0.000 1.074 196 L CA 0.904 55.673 54.840 -0.118 0.000 0.749 196 L CB -0.269 41.739 42.059 -0.085 0.000 0.907 196 L HN 0.368 nan 8.230 nan 0.000 0.439 197 L N -1.039 120.153 121.223 -0.052 0.000 2.095 197 L HA -0.129 4.213 4.340 0.002 0.000 0.204 197 L C 2.429 179.294 176.870 -0.007 0.000 1.080 197 L CA 0.942 55.770 54.840 -0.021 0.000 0.759 197 L CB -0.499 41.552 42.059 -0.013 0.000 0.914 197 L HN 0.246 nan 8.230 nan 0.000 0.439 198 E N 0.337 120.527 120.200 -0.017 0.000 2.038 198 E HA -0.208 4.143 4.350 0.002 0.000 0.195 198 E C -0.567 176.042 176.600 0.015 0.000 1.000 198 E CA 1.521 57.921 56.400 0.001 0.000 0.803 198 E CB -0.893 28.802 29.700 -0.008 0.000 0.750 198 E HN 0.435 nan 8.360 nan 0.000 0.448 199 P HA -0.122 nan 4.420 nan 0.000 0.219 199 P C 1.426 178.759 177.300 0.054 0.000 1.150 199 P CA 1.073 64.184 63.100 0.018 0.000 0.814 199 P CB -0.051 31.639 31.700 -0.018 0.000 0.787 200 L N -1.279 119.962 121.223 0.031 0.000 2.056 200 L HA -0.141 4.200 4.340 0.002 0.000 0.207 200 L C 2.500 179.444 176.870 0.124 0.000 1.078 200 L CA 0.910 55.787 54.840 0.062 0.000 0.749 200 L CB -1.142 40.928 42.059 0.018 0.000 0.901 200 L HN -0.027 nan 8.230 nan 0.000 0.433 201 L N 0.378 121.650 121.223 0.081 0.000 2.012 201 L HA -0.092 4.250 4.340 0.002 0.000 0.210 201 L C 2.332 179.258 176.870 0.092 0.000 1.073 201 L CA 2.251 57.138 54.840 0.078 0.000 0.748 201 L CB -1.141 40.948 42.059 0.050 0.000 0.891 201 L HN 0.126 nan 8.230 nan 0.000 0.431 202 G N -1.662 107.194 108.800 0.094 0.000 2.421 202 G HA2 -0.307 3.655 3.960 0.002 0.000 0.216 202 G HA3 -0.307 3.655 3.960 0.002 0.000 0.216 202 G C 0.758 175.724 174.900 0.110 0.000 1.171 202 G CA 0.833 45.987 45.100 0.090 0.000 0.775 202 G HN 0.476 nan 8.290 nan 0.000 0.543 206 A N 1.329 124.132 122.820 -0.028 0.000 1.908 206 A HA -0.244 4.077 4.320 0.002 0.000 0.218 206 A C 1.946 179.506 177.584 -0.040 0.000 1.181 206 A CA 1.663 53.673 52.037 -0.045 0.000 0.627 206 A CB -0.340 18.608 19.000 -0.086 0.000 0.818 206 A HN 0.266 nan 8.150 nan 0.000 0.445 207 Q N -0.481 119.252 119.800 -0.111 0.000 2.119 207 Q HA -0.065 4.276 4.340 0.002 0.000 0.201 207 Q C 2.153 178.318 176.000 0.275 0.000 0.972 207 Q CA 1.224 57.053 55.803 0.045 0.000 0.847 207 Q CB -0.432 28.261 28.738 -0.075 0.000 0.903 207 Q HN 0.782 nan 8.270 nan 0.000 0.433 208 I N 0.489 121.147 120.570 0.148 0.000 2.163 208 I HA -0.293 3.878 4.170 0.002 0.000 0.243 208 I C 2.305 178.506 176.117 0.139 0.000 1.085 208 I CA 1.079 62.464 61.300 0.141 0.000 1.347 208 I CB -0.233 37.809 38.000 0.070 0.000 1.044 208 I HN 0.060 nan 8.210 nan 0.000 0.408 209 S N 0.480 116.240 115.700 0.099 0.000 2.368 209 S HA -0.208 4.263 4.470 0.002 0.000 0.225 209 S C 1.841 176.484 174.600 0.072 0.000 1.030 209 S CA 1.498 59.739 58.200 0.069 0.000 0.999 209 S CB -0.479 62.751 63.200 0.049 0.000 0.844 209 S HN 0.440 nan 8.310 nan 0.000 0.459 210 F N 1.724 121.628 119.950 -0.075 0.000 2.046 210 F HA -0.163 4.364 4.527 0.000 0.000 0.297 210 F C 1.770 177.447 175.800 -0.206 0.000 1.123 210 F CA 1.510 59.391 58.000 -0.198 0.000 1.199 210 F CB -0.710 38.099 39.000 -0.319 0.000 0.972 210 F HN 0.163 nan 8.300 nan 0.000 0.474 211 F N 0.806 120.639 119.950 -0.195 0.000 2.171 211 F HA -0.154 4.376 4.527 0.005 0.000 0.300 211 F C 1.719 177.384 175.800 -0.225 0.000 1.090 211 F CA 0.961 58.782 58.000 -0.297 0.000 1.293 211 F CB -0.610 38.345 39.000 -0.075 0.000 1.013 211 F HN -0.210 nan 8.300 nan 0.000 0.486 215 S N 0.359 115.970 115.700 -0.148 0.000 2.402 215 S HA -0.019 4.452 4.470 0.002 0.000 0.229 215 S C 1.997 176.565 174.600 -0.052 0.000 1.021 215 S CA 2.164 60.325 58.200 -0.064 0.000 0.974 215 S CB -0.033 63.160 63.200 -0.011 0.000 0.800 215 S HN 0.355 nan 8.310 nan 0.000 0.484 216 E N 1.394 121.559 120.200 -0.060 0.000 2.152 216 E HA -0.052 4.300 4.350 0.002 0.000 0.192 216 E C 1.422 177.995 176.600 -0.045 0.000 0.983 216 E CA 1.228 57.602 56.400 -0.044 0.000 0.818 216 E CB -0.062 29.614 29.700 -0.040 0.000 0.758 216 E HN 0.831 nan 8.360 nan 0.000 0.467 217 N N -0.447 118.219 118.700 -0.057 0.000 2.280 217 N HA -0.003 4.738 4.740 0.002 0.000 0.192 217 N C -0.137 175.344 175.510 -0.050 0.000 1.109 217 N CA 0.150 53.168 53.050 -0.053 0.000 0.855 217 N CB 0.077 38.530 38.487 -0.057 0.000 0.974 217 N HN 0.039 nan 8.380 nan 0.000 0.482 218 L N 1.808 123.004 121.223 -0.044 0.000 2.422 218 L HA 0.290 4.631 4.340 0.002 0.000 0.256 218 L C -0.325 176.535 176.870 -0.016 0.000 1.202 218 L CA -0.701 54.123 54.840 -0.027 0.000 1.119 218 L CB -0.809 41.238 42.059 -0.020 0.000 1.383 218 L HN 0.257 nan 8.230 nan 0.000 0.411 219 N N -0.839 117.849 118.700 -0.019 0.000 2.604 219 N HA 0.113 4.854 4.740 0.002 0.000 0.297 219 N C 0.703 176.211 175.510 -0.003 0.000 1.266 219 N CA -0.800 52.242 53.050 -0.013 0.000 0.961 219 N CB 0.626 39.100 38.487 -0.021 0.000 1.166 219 N HN 0.037 nan 8.380 nan 0.000 0.601 220 E N -0.634 119.564 120.200 -0.002 0.000 2.153 220 E HA -0.202 4.149 4.350 0.002 0.000 0.194 220 E C 1.645 178.250 176.600 0.008 0.000 0.988 220 E CA 1.271 57.674 56.400 0.004 0.000 0.811 220 E CB -0.124 29.576 29.700 0.001 0.000 0.746 220 E HN 0.687 nan 8.360 nan 0.000 0.466 221 Q N -0.471 119.329 119.800 -0.000 0.000 2.050 221 Q HA -0.178 4.164 4.340 0.002 0.000 0.202 221 Q C 2.165 178.178 176.000 0.021 0.000 0.980 221 Q CA 1.654 57.459 55.803 0.002 0.000 0.840 221 Q CB -0.257 28.469 28.738 -0.020 0.000 0.898 221 Q HN 0.386 nan 8.270 nan 0.000 0.424 222 L N 1.109 122.332 121.223 0.001 0.000 2.042 222 L HA -0.205 4.136 4.340 0.002 0.000 0.210 222 L C 1.968 178.895 176.870 0.096 0.000 1.076 222 L CA 1.874 56.729 54.840 0.025 0.000 0.749 222 L CB -0.426 41.624 42.059 -0.016 0.000 0.893 222 L HN 0.228 nan 8.230 nan 0.000 0.432 223 E N -0.219 120.015 120.200 0.057 0.000 2.085 223 E HA -0.299 4.052 4.350 0.002 0.000 0.194 223 E C 2.050 178.679 176.600 0.049 0.000 0.994 223 E CA 1.557 57.989 56.400 0.052 0.000 0.801 223 E CB -0.278 29.439 29.700 0.030 0.000 0.743 223 E HN 0.699 nan 8.360 nan 0.000 0.453 224 E N 0.204 120.433 120.200 0.048 0.000 2.058 224 E HA -0.201 4.150 4.350 0.002 0.000 0.194 224 E C 2.025 178.653 176.600 0.047 0.000 0.997 224 E CA 0.871 57.294 56.400 0.037 0.000 0.801 224 E CB -0.214 29.507 29.700 0.035 0.000 0.746 224 E HN 0.178 nan 8.360 nan 0.000 0.450 225 F N 1.291 121.196 119.950 -0.077 0.000 2.126 225 F HA -0.208 4.319 4.527 0.001 0.000 0.299 225 F C 1.932 177.664 175.800 -0.113 0.000 1.096 225 F CA 1.460 59.389 58.000 -0.117 0.000 1.255 225 F CB -0.164 38.729 39.000 -0.177 0.000 0.997 225 F HN -0.008 nan 8.300 nan 0.000 0.479 226 L N -0.238 120.943 121.223 -0.070 0.000 2.109 226 L HA -0.090 4.251 4.340 0.002 0.000 0.207 226 L C 2.836 179.628 176.870 -0.130 0.000 1.086 226 L CA 0.882 55.641 54.840 -0.135 0.000 0.760 226 L CB -1.271 40.826 42.059 0.063 0.000 0.910 226 L HN 0.254 nan 8.230 nan 0.000 0.437 227 A N 0.692 123.465 122.820 -0.078 0.000 1.908 227 A HA -0.262 4.059 4.320 0.002 0.000 0.218 227 A C 2.017 179.538 177.584 -0.105 0.000 1.181 227 A CA 2.264 54.261 52.037 -0.066 0.000 0.627 227 A CB -0.836 18.143 19.000 -0.035 0.000 0.818 227 A HN 0.530 nan 8.150 nan 0.000 0.445 228 N N -0.322 118.284 118.700 -0.156 0.000 2.106 228 N HA -0.120 4.621 4.740 0.002 0.000 0.188 228 N C 1.571 176.951 175.510 -0.216 0.000 1.029 228 N CA 1.202 54.149 53.050 -0.172 0.000 0.848 228 N CB -0.244 38.133 38.487 -0.183 0.000 1.007 228 N HN 0.316 nan 8.380 nan 0.000 0.423 229 I N 1.434 121.791 120.570 -0.355 0.000 2.145 229 I HA -0.214 3.957 4.170 0.002 0.000 0.244 229 I C 2.625 178.668 176.117 -0.123 0.000 1.075 229 I CA 1.415 62.559 61.300 -0.260 0.000 1.332 229 I CB -1.935 35.904 38.000 -0.267 0.000 1.033 229 I HN 0.186 nan 8.210 nan 0.000 0.410 230 G N -0.239 108.502 108.800 -0.098 0.000 2.440 230 G HA2 -0.257 3.704 3.960 0.002 0.000 0.218 230 G HA3 -0.257 3.704 3.960 0.002 0.000 0.218 230 G C 1.696 176.565 174.900 -0.052 0.000 1.154 230 G CA 1.501 46.569 45.100 -0.053 0.000 0.767 230 G HN 0.373 nan 8.290 nan 0.000 0.552 231 T N 1.101 115.617 114.554 -0.063 0.000 2.777 231 T HA -0.069 4.282 4.350 0.002 0.000 0.266 231 T C 2.882 177.552 174.700 -0.050 0.000 1.040 231 T CA 1.462 63.531 62.100 -0.051 0.000 1.141 231 T CB -0.243 68.594 68.868 -0.051 0.000 0.868 231 T HN 0.282 nan 8.240 nan 0.000 0.444 232 S N 1.041 116.701 115.700 -0.066 0.000 2.368 232 S HA -0.091 4.380 4.470 0.002 0.000 0.225 232 S C 2.299 176.872 174.600 -0.045 0.000 1.030 232 S CA 0.752 58.918 58.200 -0.057 0.000 0.999 232 S CB -0.567 62.591 63.200 -0.071 0.000 0.844 232 S HN 0.257 nan 8.310 nan 0.000 0.459 233 V N 2.064 121.951 119.914 -0.045 0.000 2.255 233 V HA -0.202 3.919 4.120 0.002 0.000 0.247 233 V C 2.678 178.754 176.094 -0.030 0.000 1.051 233 V CA 1.641 63.919 62.300 -0.036 0.000 1.018 233 V CB -0.643 31.160 31.823 -0.033 0.000 0.641 233 V HN 0.404 nan 8.190 nan 0.000 0.445 234 Q N -0.145 119.638 119.800 -0.029 0.000 2.124 234 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 234 Q C 2.135 178.122 176.000 -0.022 0.000 0.977 234 Q CA 1.349 57.138 55.803 -0.023 0.000 0.850 234 Q CB -0.764 27.961 28.738 -0.022 0.000 0.901 234 Q HN 0.638 nan 8.270 nan 0.000 0.429 235 N N 0.010 118.695 118.700 -0.025 0.000 2.069 235 N HA -0.118 4.624 4.740 0.002 0.000 0.191 235 N C 1.908 177.405 175.510 -0.021 0.000 1.031 235 N CA 1.125 54.161 53.050 -0.023 0.000 0.852 235 N CB -0.460 38.012 38.487 -0.025 0.000 1.018 235 N HN 0.052 nan 8.380 nan 0.000 0.423 236 V N 1.526 121.426 119.914 -0.024 0.000 2.343 236 V HA -0.180 3.941 4.120 0.002 0.000 0.247 236 V C 2.326 178.407 176.094 -0.021 0.000 1.051 236 V CA 1.434 63.719 62.300 -0.024 0.000 1.036 236 V CB -0.383 31.423 31.823 -0.029 0.000 0.654 236 V HN 0.283 nan 8.190 nan 0.000 0.451 237 R N -0.291 120.196 120.500 -0.020 0.000 2.091 237 R HA -0.153 4.188 4.340 0.002 0.000 0.238 237 R C 2.557 178.848 176.300 -0.015 0.000 1.136 237 R CA 1.600 57.689 56.100 -0.017 0.000 0.959 237 R CB -0.352 29.938 30.300 -0.017 0.000 0.856 237 R HN 0.475 nan 8.270 nan 0.000 0.437 238 R N 0.717 121.208 120.500 -0.015 0.000 2.075 238 R HA -0.044 4.297 4.340 0.002 0.000 0.232 238 R C 0.832 177.125 176.300 -0.011 0.000 1.126 238 R CA 0.832 56.925 56.100 -0.012 0.000 0.963 238 R CB -0.062 30.230 30.300 -0.012 0.000 0.858 238 R HN 0.362 nan 8.270 nan 0.000 0.435 242 S N 0.865 116.561 115.700 -0.007 0.000 2.368 242 S HA -0.154 4.317 4.470 0.002 0.000 0.225 242 S C 1.419 176.016 174.600 -0.005 0.000 1.030 242 S CA 1.708 59.905 58.200 -0.006 0.000 0.999 242 S CB -0.107 63.090 63.200 -0.006 0.000 0.844 242 S HN 0.250 nan 8.310 nan 0.000 0.459 243 D N 1.146 121.542 120.400 -0.006 0.000 2.183 243 D HA 0.024 4.665 4.640 0.002 0.000 0.203 243 D C 1.708 178.005 176.300 -0.005 0.000 0.969 243 D CA 0.589 54.586 54.000 -0.005 0.000 0.842 243 D CB -0.227 40.569 40.800 -0.006 0.000 0.957 243 D HN 0.345 nan 8.370 nan 0.000 0.484 244 I N 0.645 121.212 120.570 -0.005 0.000 2.208 244 I HA -0.263 3.909 4.170 0.002 0.000 0.245 244 I C 2.201 178.316 176.117 -0.003 0.000 1.097 244 I CA 1.200 62.498 61.300 -0.004 0.000 1.363 244 I CB -0.273 37.724 38.000 -0.005 0.000 1.051 244 I HN 0.110 nan 8.210 nan 0.000 0.413 245 E N 0.108 120.306 120.200 -0.004 0.000 2.058 245 E HA -0.135 4.216 4.350 0.002 0.000 0.194 245 E C 1.091 177.689 176.600 -0.002 0.000 0.997 245 E CA 1.164 57.562 56.400 -0.003 0.000 0.801 245 E CB -0.299 29.399 29.700 -0.003 0.000 0.746 245 E HN 0.462 nan 8.360 nan 0.000 0.450 249 Q N 1.173 120.972 119.800 -0.001 0.000 2.079 249 Q HA -0.051 4.290 4.340 0.002 0.000 0.200 249 Q C 1.653 177.653 176.000 -0.000 0.000 0.974 249 Q CA 2.639 58.441 55.803 -0.001 0.000 0.840 249 Q CB -0.295 28.442 28.738 -0.001 0.000 0.898 249 Q HN 0.336 nan 8.270 nan 0.000 0.430 250 T N 0.823 115.377 114.554 -0.000 0.000 2.759 250 T HA -0.134 4.217 4.350 0.002 0.000 0.269 250 T C 1.731 176.431 174.700 0.000 0.000 1.042 250 T CA 1.463 63.563 62.100 0.000 0.000 1.140 250 T CB -0.269 68.599 68.868 0.000 0.000 0.864 250 T HN 0.266 nan 8.240 nan 0.000 0.455 251 I N 0.862 121.432 120.570 0.000 0.000 2.179 251 I HA -0.185 3.986 4.170 0.002 0.000 0.242 251 I C 2.649 178.766 176.117 0.000 0.000 1.088 251 I CA 1.454 62.754 61.300 0.000 0.000 1.357 251 I CB -0.387 37.613 38.000 0.000 0.000 1.051 251 I HN 0.345 nan 8.210 nan 0.000 0.409 252 E N 0.777 120.977 120.200 0.000 0.000 2.070 252 E HA -0.266 4.085 4.350 0.002 0.000 0.197 252 E C 1.769 178.370 176.600 0.000 0.000 1.004 252 E CA 1.691 58.091 56.400 0.000 0.000 0.805 252 E CB -0.202 29.498 29.700 -0.000 0.000 0.744 252 E HN 0.484 nan 8.360 nan 0.000 0.451 253 D N 0.841 121.241 120.400 0.000 0.000 2.092 253 D HA -0.163 4.478 4.640 0.002 0.000 0.193 253 D C 2.107 178.407 176.300 0.001 0.000 0.994 253 D CA 0.984 54.984 54.000 0.000 0.000 0.828 253 D CB -0.409 40.392 40.800 0.000 0.000 0.963 253 D HN 0.133 nan 8.370 nan 0.000 0.450 254 L N 0.793 122.016 121.223 0.001 0.000 2.191 254 L HA -0.129 4.213 4.340 0.002 0.000 0.212 254 L C 2.403 179.274 176.870 0.001 0.000 1.103 254 L CA 0.921 55.761 54.840 0.001 0.000 0.769 254 L CB -0.288 41.772 42.059 0.001 0.000 0.908 254 L HN 0.033 nan 8.230 nan 0.000 0.438 255 E N -0.069 120.132 120.200 0.001 0.000 2.085 255 E HA -0.199 4.153 4.350 0.002 0.000 0.194 255 E C 2.267 178.868 176.600 0.001 0.000 0.994 255 E CA 1.571 57.972 56.400 0.001 0.000 0.801 255 E CB 0.030 29.731 29.700 0.000 0.000 0.743 255 E HN 0.320 nan 8.360 nan 0.000 0.453 256 V N 1.210 121.125 119.914 0.000 0.000 2.261 256 V HA -0.262 3.859 4.120 0.002 0.000 0.246 256 V C 2.395 178.489 176.094 0.001 0.000 1.047 256 V CA 1.915 64.215 62.300 0.000 0.000 1.015 256 V CB -0.783 31.041 31.823 0.000 0.000 0.642 256 V HN 0.298 nan 8.190 nan 0.000 0.446 257 A N 0.488 123.309 122.820 0.001 0.000 2.121 257 A HA -0.147 4.174 4.320 0.002 0.000 0.218 257 A C 2.414 179.999 177.584 0.001 0.000 1.154 257 A CA 1.830 53.868 52.037 0.001 0.000 0.679 257 A CB -0.540 18.460 19.000 0.001 0.000 0.795 257 A HN 0.698 nan 8.150 nan 0.000 0.458 258 S N -0.828 114.873 115.700 0.001 0.000 2.496 258 S HA 0.008 4.479 4.470 0.002 0.000 0.224 258 S C 0.718 175.319 174.600 0.001 0.000 0.996 258 S CA 0.451 58.652 58.200 0.001 0.000 0.927 258 S CB -0.189 63.012 63.200 0.001 0.000 0.774 258 S HN 0.551 nan 8.310 nan 0.000 0.524 259 D N 0.000 120.400 120.400 0.001 0.000 6.856 259 D HA 0.000 4.641 4.640 0.002 0.000 0.175 259 D CA 0.000 54.000 54.000 0.001 0.000 0.868 259 D CB 0.000 40.800 40.800 0.001 0.000 0.688 259 D HN 0.000 nan 8.370 nan 0.000 0.683