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 3adk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEEKLKKSKI IFVVGGPGSG KGTQCEKIVQ KYGYTHLSTG DLLRAEVSSG DATA SEQUENCE SARGKMLSEI MEKGQLVPLE TVLDMLRDAM VAKVDTSKGF LIDGYPREVK DATA SEQUENCE QGEEFERKIG QPTLLLYVDA GPETMTKRLL KRGETSGRVD DNEETIKKRL DATA SEQUENCE ETYYKATEPV IAFYEKRGIV RKVNAEGSVD DVFSQVCTHL DTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 E N 0.817 121.006 120.200 -0.018 0.000 2.031 2 E HA -0.168 4.162 4.350 -0.034 0.000 0.193 2 E C 0.976 177.571 176.600 -0.008 0.000 0.994 2 E CA 1.591 57.980 56.400 -0.018 0.000 0.800 2 E CB -0.115 29.577 29.700 -0.012 0.000 0.752 2 E HN 0.553 nan 8.360 nan 0.000 0.447 3 E N 1.098 121.299 120.200 0.001 0.000 2.112 3 E HA -0.083 4.246 4.350 -0.034 0.000 0.190 3 E C 1.942 178.551 176.600 0.015 0.000 0.979 3 E CA 0.549 56.955 56.400 0.010 0.000 0.814 3 E CB -0.198 29.509 29.700 0.011 0.000 0.762 3 E HN 0.174 nan 8.360 nan 0.000 0.460 4 K N 0.732 121.140 120.400 0.013 0.000 2.152 4 K HA -0.072 4.228 4.320 -0.034 0.000 0.206 4 K C 2.203 178.824 176.600 0.034 0.000 1.048 4 K CA 0.662 56.964 56.287 0.023 0.000 0.933 4 K CB -0.021 32.492 32.500 0.020 0.000 0.721 4 K HN 0.036 nan 8.250 nan 0.000 0.447 5 L N 0.359 121.589 121.223 0.012 0.000 2.072 5 L HA -0.132 4.188 4.340 -0.034 0.000 0.205 5 L C 2.217 179.104 176.870 0.027 0.000 1.079 5 L CA 1.176 56.016 54.840 -0.001 0.000 0.752 5 L CB -0.243 41.773 42.059 -0.071 0.000 0.906 5 L HN 0.042 nan 8.230 nan 0.000 0.436 6 K N 0.736 121.151 120.400 0.025 0.000 2.209 6 K HA -0.187 4.113 4.320 -0.034 0.000 0.204 6 K C 1.749 178.379 176.600 0.050 0.000 1.048 6 K CA 1.205 57.517 56.287 0.041 0.000 0.940 6 K CB -0.019 32.502 32.500 0.035 0.000 0.729 6 K HN 0.322 nan 8.250 nan 0.000 0.451 7 K N -0.053 120.375 120.400 0.047 0.000 2.387 7 K HA 0.153 4.452 4.320 -0.034 0.000 0.198 7 K C 0.072 176.707 176.600 0.059 0.000 1.022 7 K CA -0.083 56.232 56.287 0.047 0.000 1.128 7 K CB 0.631 33.153 32.500 0.035 0.000 0.853 7 K HN -0.226 nan 8.250 nan 0.000 0.523 8 S N 1.656 117.409 115.700 0.088 0.000 2.601 8 S HA 0.112 4.562 4.470 -0.034 0.000 0.271 8 S C -0.626 174.047 174.600 0.122 0.000 1.305 8 S CA -0.687 57.595 58.200 0.136 0.000 1.022 8 S CB 0.907 64.266 63.200 0.264 0.000 0.940 8 S HN 0.447 nan 8.310 nan 0.000 0.525 9 K N 3.325 123.781 120.400 0.092 0.000 2.267 9 K HA 0.400 4.700 4.320 -0.034 0.000 0.282 9 K C -1.204 175.482 176.600 0.144 0.000 1.078 9 K CA -0.077 56.250 56.287 0.067 0.000 0.903 9 K CB -0.023 32.469 32.500 -0.013 0.000 1.111 9 K HN 0.449 nan 8.250 nan 0.000 0.475 10 I N 5.753 126.392 120.570 0.116 0.000 2.362 10 I HA 0.373 4.522 4.170 -0.034 0.000 0.289 10 I C -0.543 175.522 176.117 -0.086 0.000 0.994 10 I CA -0.883 60.462 61.300 0.075 0.000 1.158 10 I CB 1.431 39.459 38.000 0.046 0.000 1.315 10 I HN 0.519 nan 8.210 nan 0.000 0.451 11 I N 5.910 126.467 120.570 -0.022 0.000 2.439 11 I HA 0.378 4.527 4.170 -0.034 0.000 0.285 11 I C -0.920 175.207 176.117 0.016 0.000 1.021 11 I CA -0.475 60.801 61.300 -0.041 0.000 1.091 11 I CB 1.261 39.303 38.000 0.070 0.000 1.242 11 I HN 0.272 nan 8.210 nan 0.000 0.439 12 F N 5.515 125.410 119.950 -0.091 0.000 2.394 12 F HA 0.432 4.935 4.527 -0.039 0.000 0.340 12 F C 0.330 176.082 175.800 -0.080 0.000 1.105 12 F CA -1.133 56.792 58.000 -0.125 0.000 1.124 12 F CB 1.558 40.395 39.000 -0.272 0.000 1.145 12 F HN 0.005 nan 8.300 nan 0.000 0.505 13 V N 4.752 124.763 119.914 0.162 0.000 2.304 13 V HA 0.422 4.521 4.120 -0.034 0.000 0.278 13 V C -0.517 175.615 176.094 0.063 0.000 1.018 13 V CA -0.751 61.602 62.300 0.089 0.000 0.814 13 V CB 1.197 33.070 31.823 0.084 0.000 1.021 13 V HN 0.581 nan 8.190 nan 0.000 0.440 14 V N 2.619 122.566 119.914 0.054 0.000 2.555 14 V HA 1.127 5.227 4.120 -0.034 0.000 0.302 14 V C 0.034 176.190 176.094 0.105 0.000 1.038 14 V CA 0.180 62.494 62.300 0.022 0.000 0.887 14 V CB 1.502 33.289 31.823 -0.061 0.000 0.991 14 V HN 1.000 nan 8.190 nan 0.000 0.434 15 G N 2.294 111.110 108.800 0.026 0.000 2.413 15 G HA2 0.608 4.547 3.960 -0.034 0.000 0.292 15 G HA3 0.608 4.547 3.960 -0.034 0.000 0.292 15 G C -0.227 174.377 174.900 -0.494 0.000 1.467 15 G CA -0.275 44.814 45.100 -0.019 0.000 0.795 15 G HN 1.405 nan 8.290 nan 0.000 0.518 16 G N 0.036 108.294 108.800 -0.904 0.000 2.594 16 G HA2 0.540 4.480 3.960 -0.034 0.000 0.243 16 G HA3 0.540 4.480 3.960 -0.034 0.000 0.243 16 G C -2.169 172.403 174.900 -0.547 0.000 1.229 16 G CA -0.763 43.559 45.100 -1.296 0.000 0.843 16 G HN 0.494 nan 8.290 nan 0.000 0.578 17 P HA 0.170 nan 4.420 nan 0.000 0.267 17 P C 0.860 178.074 177.300 -0.143 0.000 1.209 17 P CA 1.131 64.113 63.100 -0.197 0.000 0.763 17 P CB 0.982 32.606 31.700 -0.127 0.000 0.816 18 G N 3.056 111.797 108.800 -0.099 0.000 2.176 18 G HA2 -0.318 3.621 3.960 -0.034 0.000 0.253 18 G HA3 -0.318 3.621 3.960 -0.034 0.000 0.253 18 G C 1.049 175.907 174.900 -0.070 0.000 0.979 18 G CA 0.502 45.562 45.100 -0.067 0.000 0.641 18 G HN 0.627 nan 8.290 nan 0.000 0.530 19 S N -0.268 115.370 115.700 -0.103 0.000 2.515 19 S HA 0.386 4.835 4.470 -0.034 0.000 0.231 19 S C 2.095 176.663 174.600 -0.054 0.000 0.987 19 S CA 1.394 59.545 58.200 -0.082 0.000 0.936 19 S CB 0.073 63.208 63.200 -0.108 0.000 0.766 19 S HN 2.396 nan 8.310 nan 0.000 0.528 20 G N 2.008 110.778 108.800 -0.050 0.000 2.141 20 G HA2 -0.260 3.679 3.960 -0.034 0.000 0.195 20 G HA3 -0.260 3.679 3.960 -0.034 0.000 0.195 20 G C 0.503 175.382 174.900 -0.035 0.000 1.012 20 G CA 0.333 45.411 45.100 -0.037 0.000 0.696 20 G HN 0.678 nan 8.290 nan 0.000 0.508 21 K N 0.003 120.381 120.400 -0.036 0.000 2.167 21 K HA 0.162 4.461 4.320 -0.034 0.000 0.203 21 K C 2.440 179.022 176.600 -0.030 0.000 1.052 21 K CA 1.584 57.855 56.287 -0.026 0.000 0.956 21 K CB -0.507 31.980 32.500 -0.022 0.000 0.735 21 K HN 0.466 nan 8.250 nan 0.000 0.451 22 G N 1.152 109.939 108.800 -0.022 0.000 2.414 22 G HA2 -0.306 3.633 3.960 -0.034 0.000 0.215 22 G HA3 -0.306 3.633 3.960 -0.034 0.000 0.215 22 G C 1.659 176.501 174.900 -0.096 0.000 1.188 22 G CA 1.491 46.575 45.100 -0.027 0.000 0.783 22 G HN 0.530 nan 8.290 nan 0.000 0.537 23 T N -1.123 113.386 114.554 -0.075 0.000 2.803 23 T HA -0.155 4.174 4.350 -0.034 0.000 0.269 23 T C 2.300 176.917 174.700 -0.138 0.000 1.052 23 T CA 1.914 63.955 62.100 -0.099 0.000 1.136 23 T CB -0.271 68.551 68.868 -0.077 0.000 0.864 23 T HN 0.159 nan 8.240 nan 0.000 0.467 24 Q N 0.313 120.051 119.800 -0.105 0.000 2.084 24 Q HA 0.029 4.348 4.340 -0.034 0.000 0.202 24 Q C 2.735 178.653 176.000 -0.135 0.000 0.978 24 Q CA 1.344 57.096 55.803 -0.084 0.000 0.844 24 Q CB -1.395 27.334 28.738 -0.015 0.000 0.898 24 Q HN 0.659 nan 8.270 nan 0.000 0.426 25 C N 0.736 119.915 119.300 -0.202 0.000 2.422 25 C HA -0.099 4.340 4.460 -0.034 0.000 0.279 25 C C 2.448 177.211 174.990 -0.378 0.000 1.305 25 C CA 0.500 59.309 59.018 -0.349 0.000 1.757 25 C CB -0.622 26.711 27.740 -0.679 0.000 1.962 25 C HN 0.552 nan 8.230 nan 0.000 0.499 26 E N 0.247 120.260 120.200 -0.311 0.000 2.204 26 E HA -0.147 4.182 4.350 -0.034 0.000 0.194 26 E C 2.081 178.581 176.600 -0.166 0.000 0.989 26 E CA 0.829 57.109 56.400 -0.199 0.000 0.824 26 E CB 0.037 29.657 29.700 -0.134 0.000 0.756 26 E HN 0.649 nan 8.360 nan 0.000 0.477 27 K N 0.206 120.463 120.400 -0.238 0.000 2.186 27 K HA 0.013 4.312 4.320 -0.034 0.000 0.202 27 K C 2.091 178.621 176.600 -0.117 0.000 1.052 27 K CA 0.528 56.592 56.287 -0.372 0.000 0.965 27 K CB 0.122 32.089 32.500 -0.888 0.000 0.746 27 K HN 0.109 nan 8.250 nan 0.000 0.457 28 I N 1.209 121.787 120.570 0.015 0.000 2.179 28 I HA -0.261 3.888 4.170 -0.034 0.000 0.242 28 I C 2.520 178.734 176.117 0.162 0.000 1.088 28 I CA 1.171 62.567 61.300 0.160 0.000 1.357 28 I CB -0.442 37.521 38.000 -0.063 0.000 1.051 28 I HN 0.024 nan 8.210 nan 0.000 0.409 29 V N -0.213 119.740 119.914 0.064 0.000 2.548 29 V HA -0.213 3.887 4.120 -0.034 0.000 0.249 29 V C 2.300 178.447 176.094 0.087 0.000 1.055 29 V CA 1.578 63.944 62.300 0.110 0.000 1.065 29 V CB -0.373 31.512 31.823 0.103 0.000 0.681 29 V HN 0.413 nan 8.190 nan 0.000 0.462 30 Q N 0.072 119.892 119.800 0.035 0.000 2.123 30 Q HA -0.113 4.207 4.340 -0.034 0.000 0.199 30 Q C 2.269 178.282 176.000 0.021 0.000 0.966 30 Q CA 1.662 57.471 55.803 0.010 0.000 0.845 30 Q CB -0.150 28.560 28.738 -0.046 0.000 0.907 30 Q HN 0.634 nan 8.270 nan 0.000 0.439 31 K N -0.170 120.265 120.400 0.059 0.000 1.992 31 K HA -0.081 4.218 4.320 -0.034 0.000 0.210 31 K C 2.079 178.588 176.600 -0.153 0.000 1.036 31 K CA 1.020 57.284 56.287 -0.038 0.000 0.946 31 K CB -0.226 32.293 32.500 0.031 0.000 0.742 31 K HN 0.139 nan 8.250 nan 0.000 0.442 32 Y N -0.063 120.295 120.300 0.098 0.000 2.439 32 Y HA 0.040 4.570 4.550 -0.034 0.000 0.292 32 Y C 1.545 177.595 175.900 0.250 0.000 1.130 32 Y CA 0.937 59.130 58.100 0.155 0.000 1.254 32 Y CB -0.234 38.257 38.460 0.051 0.000 1.000 32 Y HN 0.522 nan 8.280 nan 0.000 0.554 33 G N -1.029 107.952 108.800 0.301 0.000 2.153 33 G HA2 -0.339 3.600 3.960 -0.034 0.000 0.252 33 G HA3 -0.339 3.600 3.960 -0.034 0.000 0.252 33 G C -0.034 175.005 174.900 0.232 0.000 0.994 33 G CA -0.165 45.057 45.100 0.203 0.000 0.698 33 G HN 0.442 nan 8.290 nan 0.000 0.521 34 Y N 0.416 120.751 120.300 0.059 0.000 2.385 34 Y HA 0.347 4.877 4.550 -0.034 0.000 0.346 34 Y C 1.562 177.450 175.900 -0.019 0.000 1.270 34 Y CA 0.545 58.639 58.100 -0.009 0.000 1.472 34 Y CB 0.697 39.179 38.460 0.037 0.000 1.354 34 Y HN 0.106 nan 8.280 nan 0.000 0.611 35 T N 2.084 116.640 114.554 0.004 0.000 2.728 35 T HA 0.032 4.361 4.350 -0.034 0.000 0.296 35 T C -0.565 174.292 174.700 0.261 0.000 0.940 35 T CA -0.437 61.706 62.100 0.072 0.000 1.013 35 T CB -0.316 68.525 68.868 -0.044 0.000 0.912 35 T HN 0.492 nan 8.240 nan 0.000 0.484 36 H N 4.957 124.116 119.070 0.148 0.000 2.640 36 H HA 0.371 4.908 4.556 -0.032 0.000 0.297 36 H C -1.399 174.008 175.328 0.131 0.000 1.073 36 H CA -0.962 55.171 56.048 0.142 0.000 1.305 36 H CB 0.361 30.182 29.762 0.099 0.000 1.404 36 H HN 0.202 nan 8.280 nan 0.000 0.459 37 L N 4.861 126.009 121.223 -0.125 0.000 2.325 37 L HA 0.237 4.557 4.340 -0.034 0.000 0.281 37 L C -0.208 176.521 176.870 -0.235 0.000 1.004 37 L CA -0.499 54.239 54.840 -0.170 0.000 0.823 37 L CB 1.576 43.646 42.059 0.019 0.000 1.236 37 L HN 0.586 nan 8.230 nan 0.000 0.415 38 S N -0.214 115.324 115.700 -0.270 0.000 2.509 38 S HA 0.420 4.870 4.470 -0.034 0.000 0.297 38 S C 1.237 175.797 174.600 -0.067 0.000 1.118 38 S CA -0.164 57.963 58.200 -0.120 0.000 1.074 38 S CB 1.501 64.657 63.200 -0.074 0.000 1.038 38 S HN 0.753 nan 8.310 nan 0.000 0.498 39 T N -0.183 114.357 114.554 -0.024 0.000 2.821 39 T HA -0.045 4.284 4.350 -0.034 0.000 0.267 39 T C 1.830 176.523 174.700 -0.012 0.000 1.046 39 T CA 1.218 63.308 62.100 -0.016 0.000 1.139 39 T CB -0.837 68.049 68.868 0.031 0.000 0.871 39 T HN 0.709 nan 8.240 nan 0.000 0.454 40 G N 0.389 109.187 108.800 -0.004 0.000 2.572 40 G HA2 -0.046 3.894 3.960 -0.034 0.000 0.216 40 G HA3 -0.046 3.894 3.960 -0.034 0.000 0.216 40 G C 1.359 176.253 174.900 -0.012 0.000 1.133 40 G CA 0.526 45.624 45.100 -0.003 0.000 0.791 40 G HN 0.443 nan 8.290 nan 0.000 0.538 41 D N 0.131 120.516 120.400 -0.026 0.000 2.137 41 D HA -0.028 4.591 4.640 -0.034 0.000 0.202 41 D C 2.477 178.758 176.300 -0.032 0.000 0.970 41 D CA 0.211 54.192 54.000 -0.032 0.000 0.837 41 D CB 0.042 40.806 40.800 -0.061 0.000 0.981 41 D HN 0.071 nan 8.370 nan 0.000 0.475 42 L N 0.786 121.985 121.223 -0.039 0.000 1.994 42 L HA -0.100 4.219 4.340 -0.034 0.000 0.208 42 L C 2.613 179.468 176.870 -0.024 0.000 1.071 42 L CA 1.120 55.940 54.840 -0.035 0.000 0.745 42 L CB -1.153 40.880 42.059 -0.044 0.000 0.892 42 L HN 0.139 nan 8.230 nan 0.000 0.431 43 L N -0.642 120.570 121.223 -0.019 0.000 2.013 43 L HA -0.304 4.016 4.340 -0.034 0.000 0.212 43 L C 2.864 179.728 176.870 -0.009 0.000 1.073 43 L CA 1.731 56.564 54.840 -0.011 0.000 0.753 43 L CB -0.374 41.681 42.059 -0.006 0.000 0.890 43 L HN 0.364 nan 8.230 nan 0.000 0.432 44 R N 0.139 120.634 120.500 -0.009 0.000 2.081 44 R HA -0.180 4.140 4.340 -0.034 0.000 0.235 44 R C 2.076 178.372 176.300 -0.008 0.000 1.131 44 R CA 1.619 57.715 56.100 -0.007 0.000 0.960 44 R CB -0.315 29.982 30.300 -0.006 0.000 0.856 44 R HN 0.331 nan 8.270 nan 0.000 0.436 45 A N 0.203 123.017 122.820 -0.010 0.000 2.072 45 A HA -0.058 4.241 4.320 -0.034 0.000 0.216 45 A C 1.893 179.471 177.584 -0.010 0.000 1.156 45 A CA 1.056 53.087 52.037 -0.009 0.000 0.701 45 A CB -0.195 18.798 19.000 -0.012 0.000 0.816 45 A HN 0.479 nan 8.150 nan 0.000 0.458 46 E N 0.217 120.410 120.200 -0.012 0.000 2.028 46 E HA -0.114 4.215 4.350 -0.034 0.000 0.191 46 E C 1.917 178.512 176.600 -0.009 0.000 0.988 46 E CA 1.675 58.068 56.400 -0.012 0.000 0.799 46 E CB -0.391 29.300 29.700 -0.015 0.000 0.755 46 E HN 0.258 nan 8.360 nan 0.000 0.447 47 V N 0.580 120.490 119.914 -0.008 0.000 2.250 47 V HA -0.343 3.757 4.120 -0.034 0.000 0.250 47 V C 2.324 178.415 176.094 -0.005 0.000 1.060 47 V CA 2.210 64.506 62.300 -0.006 0.000 1.030 47 V CB -1.140 30.681 31.823 -0.004 0.000 0.643 47 V HN 0.216 nan 8.190 nan 0.000 0.445 48 S N -0.258 115.440 115.700 -0.005 0.000 2.387 48 S HA -0.259 4.191 4.470 -0.034 0.000 0.230 48 S C 2.179 176.777 174.600 -0.004 0.000 1.035 48 S CA 1.729 59.927 58.200 -0.004 0.000 1.014 48 S CB -0.488 62.710 63.200 -0.003 0.000 0.836 48 S HN 0.585 nan 8.310 nan 0.000 0.466 49 S N 0.041 115.738 115.700 -0.005 0.000 2.378 49 S HA 0.050 4.500 4.470 -0.034 0.000 0.221 49 S C 1.721 176.318 174.600 -0.005 0.000 1.037 49 S CA 1.658 59.855 58.200 -0.005 0.000 1.069 49 S CB -0.641 62.555 63.200 -0.007 0.000 1.006 49 S HN 0.911 nan 8.310 nan 0.000 0.423 50 G N 0.327 109.124 108.800 -0.005 0.000 2.154 50 G HA2 -0.192 3.748 3.960 -0.034 0.000 0.186 50 G HA3 -0.192 3.748 3.960 -0.034 0.000 0.186 50 G C 0.099 174.996 174.900 -0.006 0.000 1.000 50 G CA 0.281 45.378 45.100 -0.005 0.000 0.664 50 G HN 0.837 nan 8.290 nan 0.000 0.513 51 S N -0.141 115.555 115.700 -0.007 0.000 2.608 51 S HA 0.658 5.107 4.470 -0.034 0.000 0.261 51 S C 1.821 176.417 174.600 -0.008 0.000 1.314 51 S CA 0.475 58.670 58.200 -0.008 0.000 0.992 51 S CB 1.644 64.838 63.200 -0.010 0.000 0.935 51 S HN 1.547 nan 8.310 nan 0.000 0.564 52 A N 0.409 123.224 122.820 -0.008 0.000 2.015 52 A HA -0.034 4.266 4.320 -0.034 0.000 0.219 52 A C 2.236 179.815 177.584 -0.008 0.000 1.163 52 A CA 1.294 53.326 52.037 -0.007 0.000 0.646 52 A CB -0.655 18.341 19.000 -0.007 0.000 0.806 52 A HN 0.868 nan 8.150 nan 0.000 0.448 53 R N -0.466 120.028 120.500 -0.010 0.000 2.073 53 R HA -0.099 4.221 4.340 -0.034 0.000 0.234 53 R C 2.232 178.527 176.300 -0.009 0.000 1.134 53 R CA 1.540 57.633 56.100 -0.011 0.000 0.952 53 R CB -0.688 29.604 30.300 -0.014 0.000 0.850 53 R HN 0.443 nan 8.270 nan 0.000 0.433 54 G N 0.087 108.882 108.800 -0.009 0.000 2.479 54 G HA2 -0.243 3.696 3.960 -0.034 0.000 0.220 54 G HA3 -0.243 3.696 3.960 -0.034 0.000 0.220 54 G C 1.173 176.069 174.900 -0.006 0.000 1.115 54 G CA 0.814 45.909 45.100 -0.008 0.000 0.757 54 G HN 0.326 nan 8.290 nan 0.000 0.560 55 K N -0.637 119.760 120.400 -0.006 0.000 2.276 55 K HA 0.273 4.572 4.320 -0.034 0.000 0.198 55 K C 2.428 179.026 176.600 -0.004 0.000 1.052 55 K CA 0.391 56.675 56.287 -0.004 0.000 0.984 55 K CB -0.120 32.378 32.500 -0.004 0.000 0.836 55 K HN 0.361 nan 8.250 nan 0.000 0.490 56 M N 0.911 120.508 119.600 -0.005 0.000 2.159 56 M HA -0.154 4.305 4.480 -0.034 0.000 0.263 56 M C 1.443 177.741 176.300 -0.003 0.000 1.063 56 M CA 1.731 57.029 55.300 -0.004 0.000 1.110 56 M CB -0.227 32.371 32.600 -0.004 0.000 1.374 56 M HN 0.041 nan 8.290 nan 0.000 0.411 57 L N -0.253 120.967 121.223 -0.004 0.000 2.027 57 L HA -0.120 4.200 4.340 -0.034 0.000 0.206 57 L C 2.827 179.696 176.870 -0.002 0.000 1.074 57 L CA 1.299 56.137 54.840 -0.003 0.000 0.745 57 L CB -1.024 41.033 42.059 -0.003 0.000 0.898 57 L HN 0.411 nan 8.230 nan 0.000 0.433 58 S N -0.148 115.551 115.700 -0.002 0.000 2.370 58 S HA -0.264 4.185 4.470 -0.034 0.000 0.226 58 S C 1.943 176.542 174.600 -0.001 0.000 1.033 58 S CA 1.987 60.186 58.200 -0.002 0.000 1.011 58 S CB -0.147 63.052 63.200 -0.002 0.000 0.852 58 S HN 0.627 nan 8.310 nan 0.000 0.457 59 E N 0.898 121.097 120.200 -0.001 0.000 2.158 59 E HA -0.058 4.271 4.350 -0.034 0.000 0.191 59 E C 2.175 178.775 176.600 -0.000 0.000 0.982 59 E CA 1.094 57.494 56.400 -0.001 0.000 0.823 59 E CB -0.491 29.208 29.700 -0.001 0.000 0.766 59 E HN 0.763 nan 8.360 nan 0.000 0.468 60 I N -1.160 119.409 120.570 -0.000 0.000 2.439 60 I HA -0.163 3.986 4.170 -0.034 0.000 0.251 60 I C 2.224 178.341 176.117 0.001 0.000 1.139 60 I CA 0.951 62.251 61.300 0.000 0.000 1.438 60 I CB -0.223 37.778 38.000 0.000 0.000 1.085 60 I HN 0.153 nan 8.210 nan 0.000 0.427 61 M N 1.333 120.933 119.600 0.001 0.000 2.067 61 M HA -0.172 4.288 4.480 -0.034 0.000 0.260 61 M C 2.076 178.377 176.300 0.001 0.000 1.069 61 M CA 2.093 57.394 55.300 0.001 0.000 1.117 61 M CB -0.323 32.278 32.600 0.001 0.000 1.334 61 M HN 0.254 nan 8.290 nan 0.000 0.407 62 E N -0.226 119.974 120.200 0.001 0.000 2.409 62 E HA -0.157 4.173 4.350 -0.034 0.000 0.198 62 E C 1.539 178.140 176.600 0.001 0.000 1.024 62 E CA 0.674 57.075 56.400 0.001 0.000 0.861 62 E CB -0.088 29.612 29.700 0.000 0.000 0.788 62 E HN 0.472 nan 8.360 nan 0.000 0.521 63 K N -0.141 120.259 120.400 0.001 0.000 2.400 63 K HA 0.044 4.344 4.320 -0.034 0.000 0.194 63 K C 0.846 177.446 176.600 0.001 0.000 1.033 63 K CA 0.451 56.739 56.287 0.001 0.000 1.021 63 K CB 0.535 33.035 32.500 0.001 0.000 0.808 63 K HN 0.199 nan 8.250 nan 0.000 0.505 64 G N 2.311 111.112 108.800 0.002 0.000 2.256 64 G HA2 -0.276 3.663 3.960 -0.034 0.000 0.272 64 G HA3 -0.276 3.663 3.960 -0.034 0.000 0.272 64 G C -0.416 174.485 174.900 0.002 0.000 1.076 64 G CA 0.057 45.158 45.100 0.002 0.000 0.882 64 G HN 0.305 nan 8.290 nan 0.000 0.497 65 Q N -1.367 118.434 119.800 0.002 0.000 2.180 65 Q HA 0.738 5.057 4.340 -0.034 0.000 0.241 65 Q C 0.668 176.669 176.000 0.002 0.000 0.970 65 Q CA -0.890 54.914 55.803 0.002 0.000 0.919 65 Q CB 1.788 30.527 28.738 0.001 0.000 1.222 65 Q HN 0.587 nan 8.270 nan 0.000 0.482 66 L N 0.442 121.666 121.223 0.002 0.000 2.312 66 L HA 0.453 4.772 4.340 -0.034 0.000 0.281 66 L C -0.805 176.068 176.870 0.004 0.000 1.070 66 L CA -0.786 54.055 54.840 0.003 0.000 0.805 66 L CB 0.995 43.054 42.059 0.001 0.000 1.174 66 L HN 0.336 nan 8.230 nan 0.000 0.434 67 V N 5.644 125.562 119.914 0.006 0.000 2.811 67 V HA 0.259 4.358 4.120 -0.034 0.000 0.302 67 V C -1.793 174.307 176.094 0.010 0.000 1.063 67 V CA -0.923 61.382 62.300 0.008 0.000 1.088 67 V CB 0.809 32.638 31.823 0.010 0.000 0.982 67 V HN 0.805 nan 8.190 nan 0.000 0.485 68 P HA 0.246 nan 4.420 nan 0.000 0.284 68 P C 0.473 177.784 177.300 0.019 0.000 1.253 68 P CA -0.466 62.641 63.100 0.011 0.000 0.800 68 P CB 1.005 32.708 31.700 0.006 0.000 0.961 69 L N 2.153 123.390 121.223 0.024 0.000 2.291 69 L HA -0.125 4.194 4.340 -0.034 0.000 0.214 69 L C 1.997 178.893 176.870 0.042 0.000 1.120 69 L CA 1.534 56.400 54.840 0.045 0.000 0.799 69 L CB -0.390 41.694 42.059 0.042 0.000 0.925 69 L HN 0.413 nan 8.230 nan 0.000 0.446 70 E N -1.513 118.700 120.200 0.021 0.000 2.170 70 E HA -0.135 4.194 4.350 -0.034 0.000 0.191 70 E C 1.675 178.272 176.600 -0.005 0.000 0.981 70 E CA 1.368 57.774 56.400 0.009 0.000 0.830 70 E CB -0.409 29.293 29.700 0.003 0.000 0.775 70 E HN 0.269 nan 8.360 nan 0.000 0.470 71 T N 0.155 114.707 114.554 -0.003 0.000 2.951 71 T HA -0.035 4.295 4.350 -0.034 0.000 0.268 71 T C 1.780 176.470 174.700 -0.017 0.000 1.073 71 T CA 1.023 63.116 62.100 -0.012 0.000 1.134 71 T CB -0.015 68.849 68.868 -0.007 0.000 0.884 71 T HN 0.030 nan 8.240 nan 0.000 0.479 72 V N 1.289 121.202 119.914 -0.002 0.000 2.323 72 V HA -0.008 4.092 4.120 -0.034 0.000 0.244 72 V C 2.431 178.503 176.094 -0.037 0.000 1.041 72 V CA 1.229 63.528 62.300 -0.003 0.000 1.025 72 V CB -0.457 31.394 31.823 0.047 0.000 0.656 72 V HN 0.433 nan 8.190 nan 0.000 0.451 73 L N -0.213 120.997 121.223 -0.022 0.000 2.131 73 L HA -0.202 4.117 4.340 -0.034 0.000 0.210 73 L C 2.280 179.082 176.870 -0.113 0.000 1.092 73 L CA 1.507 56.304 54.840 -0.072 0.000 0.759 73 L CB -0.597 41.447 42.059 -0.026 0.000 0.903 73 L HN 0.385 nan 8.230 nan 0.000 0.435 74 D N -0.311 120.043 120.400 -0.078 0.000 2.117 74 D HA -0.160 4.460 4.640 -0.034 0.000 0.198 74 D C 2.353 178.598 176.300 -0.092 0.000 0.982 74 D CA 1.171 55.122 54.000 -0.082 0.000 0.828 74 D CB 0.002 40.770 40.800 -0.053 0.000 0.967 74 D HN 0.212 nan 8.370 nan 0.000 0.464 75 M N -0.337 119.216 119.600 -0.079 0.000 2.117 75 M HA -0.155 4.305 4.480 -0.034 0.000 0.262 75 M C 1.923 178.163 176.300 -0.099 0.000 1.065 75 M CA 0.775 56.031 55.300 -0.074 0.000 1.114 75 M CB -0.112 32.455 32.600 -0.056 0.000 1.361 75 M HN 0.067 nan 8.290 nan 0.000 0.408 76 L N 0.268 121.411 121.223 -0.133 0.000 2.027 76 L HA -0.146 4.174 4.340 -0.034 0.000 0.206 76 L C 2.452 179.184 176.870 -0.230 0.000 1.074 76 L CA 1.799 56.532 54.840 -0.178 0.000 0.745 76 L CB -1.025 40.900 42.059 -0.224 0.000 0.898 76 L HN 0.233 nan 8.230 nan 0.000 0.433 77 R N -0.366 119.986 120.500 -0.247 0.000 2.122 77 R HA -0.226 4.094 4.340 -0.034 0.000 0.236 77 R C 1.958 178.145 176.300 -0.189 0.000 1.129 77 R CA 2.163 58.114 56.100 -0.250 0.000 0.925 77 R CB -0.323 29.846 30.300 -0.218 0.000 0.850 77 R HN 0.355 nan 8.270 nan 0.000 0.431 78 D N -0.257 120.064 120.400 -0.131 0.000 2.133 78 D HA -0.215 4.404 4.640 -0.034 0.000 0.192 78 D C 1.621 177.873 176.300 -0.081 0.000 1.001 78 D CA 1.880 55.826 54.000 -0.090 0.000 0.844 78 D CB -0.314 40.446 40.800 -0.066 0.000 0.944 78 D HN 0.459 nan 8.370 nan 0.000 0.447 79 A N -0.212 122.554 122.820 -0.090 0.000 2.016 79 A HA -0.050 4.249 4.320 -0.034 0.000 0.217 79 A C 2.167 179.707 177.584 -0.072 0.000 1.162 79 A CA 0.966 52.970 52.037 -0.055 0.000 0.662 79 A CB -0.367 18.607 19.000 -0.043 0.000 0.812 79 A HN 0.172 nan 8.150 nan 0.000 0.450 80 M N -1.099 118.365 119.600 -0.226 0.000 2.288 80 M HA -0.023 4.436 4.480 -0.034 0.000 0.266 80 M C 1.893 178.055 176.300 -0.230 0.000 1.072 80 M CA 0.804 55.826 55.300 -0.462 0.000 1.132 80 M CB -0.244 31.752 32.600 -1.006 0.000 1.386 80 M HN 0.146 nan 8.290 nan 0.000 0.432 81 V N 0.597 120.423 119.914 -0.146 0.000 2.427 81 V HA -0.204 3.895 4.120 -0.034 0.000 0.248 81 V C 2.564 178.666 176.094 0.013 0.000 1.051 81 V CA 1.954 64.218 62.300 -0.060 0.000 1.048 81 V CB -0.947 30.834 31.823 -0.071 0.000 0.666 81 V HN 0.526 nan 8.190 nan 0.000 0.456 82 A N -0.941 121.888 122.820 0.015 0.000 2.172 82 A HA -0.112 4.187 4.320 -0.034 0.000 0.216 82 A C 2.011 179.639 177.584 0.075 0.000 1.154 82 A CA 1.241 53.299 52.037 0.035 0.000 0.701 82 A CB -0.138 18.873 19.000 0.019 0.000 0.789 82 A HN 0.491 nan 8.150 nan 0.000 0.465 83 K N -1.314 119.176 120.400 0.151 0.000 2.438 83 K HA 0.204 4.503 4.320 -0.034 0.000 0.206 83 K C 1.261 177.999 176.600 0.229 0.000 1.081 83 K CA 0.260 56.661 56.287 0.191 0.000 1.053 83 K CB 0.324 33.001 32.500 0.295 0.000 0.908 83 K HN 0.219 nan 8.250 nan 0.000 0.556 84 V N 2.259 122.339 119.914 0.277 0.000 2.515 84 V HA -0.197 3.902 4.120 -0.034 0.000 0.250 84 V C 1.080 177.241 176.094 0.111 0.000 1.058 84 V CA 2.003 64.459 62.300 0.260 0.000 1.064 84 V CB -0.081 31.849 31.823 0.179 0.000 0.675 84 V HN 0.210 nan 8.190 nan 0.000 0.461 85 D N -0.604 119.836 120.400 0.067 0.000 2.317 85 D HA -0.047 4.573 4.640 -0.034 0.000 0.211 85 D C 1.987 178.292 176.300 0.009 0.000 0.966 85 D CA 1.622 55.641 54.000 0.031 0.000 0.876 85 D CB 0.163 40.976 40.800 0.022 0.000 0.927 85 D HN 0.644 nan 8.370 nan 0.000 0.519 86 T N -2.409 112.147 114.554 0.003 0.000 2.999 86 T HA 0.087 4.417 4.350 -0.034 0.000 0.247 86 T C 1.221 175.880 174.700 -0.068 0.000 1.012 86 T CA -0.277 61.811 62.100 -0.020 0.000 1.048 86 T CB 0.449 69.314 68.868 -0.004 0.000 1.020 86 T HN -0.156 nan 8.240 nan 0.000 0.478 87 S N 0.863 116.490 115.700 -0.121 0.000 2.584 87 S HA 0.228 4.678 4.470 -0.034 0.000 0.270 87 S C 1.078 175.494 174.600 -0.306 0.000 1.346 87 S CA -0.530 57.502 58.200 -0.280 0.000 1.018 87 S CB 0.572 63.425 63.200 -0.578 0.000 0.899 87 S HN 0.148 nan 8.310 nan 0.000 0.542 88 K N 1.198 121.371 120.400 -0.379 0.000 2.323 88 K HA 0.280 4.580 4.320 -0.034 0.000 0.197 88 K C 0.895 177.095 176.600 -0.667 0.000 1.043 88 K CA 0.482 56.532 56.287 -0.396 0.000 0.997 88 K CB 0.070 32.404 32.500 -0.277 0.000 0.807 88 K HN 0.727 nan 8.250 nan 0.000 0.497 89 G N 0.342 108.619 108.800 -0.872 0.000 2.325 89 G HA2 0.389 4.329 3.960 -0.034 0.000 0.297 89 G HA3 0.389 4.329 3.960 -0.034 0.000 0.297 89 G C -1.847 172.581 174.900 -0.786 0.000 1.448 89 G CA -0.997 43.566 45.100 -0.895 0.000 0.838 89 G HN -0.055 nan 8.290 nan 0.000 0.579 90 F N -0.317 119.615 119.950 -0.030 0.000 2.458 90 F HA 0.698 5.212 4.527 -0.022 0.000 0.336 90 F C 0.047 176.002 175.800 0.257 0.000 1.114 90 F CA -0.842 57.231 58.000 0.123 0.000 0.987 90 F CB 2.256 41.320 39.000 0.107 0.000 1.130 90 F HN 0.327 nan 8.300 nan 0.000 0.458 91 L N 4.886 126.380 121.223 0.452 0.000 2.298 91 L HA 0.541 4.860 4.340 -0.034 0.000 0.284 91 L C -0.799 176.284 176.870 0.356 0.000 1.013 91 L CA -0.229 54.843 54.840 0.387 0.000 0.824 91 L CB 0.910 43.192 42.059 0.373 0.000 1.221 91 L HN 0.461 nan 8.230 nan 0.000 0.418 92 I N 3.922 124.678 120.570 0.310 0.000 2.412 92 I HA 0.216 4.365 4.170 -0.034 0.000 0.279 92 I C -0.478 175.759 176.117 0.200 0.000 1.063 92 I CA -0.528 60.922 61.300 0.249 0.000 1.193 92 I CB 0.886 39.065 38.000 0.299 0.000 1.370 92 I HN 0.480 nan 8.210 nan 0.000 0.479 93 D N 5.361 125.868 120.400 0.179 0.000 2.358 93 D HA 0.300 4.919 4.640 -0.034 0.000 0.258 93 D C 0.877 177.239 176.300 0.103 0.000 1.223 93 D CA 0.874 54.972 54.000 0.163 0.000 0.886 93 D CB 0.820 41.743 40.800 0.205 0.000 1.120 93 D HN 0.759 nan 8.370 nan 0.000 0.482 94 G N 3.214 112.054 108.800 0.067 0.000 2.374 94 G HA2 -0.235 3.704 3.960 -0.034 0.000 0.289 94 G HA3 -0.235 3.704 3.960 -0.034 0.000 0.289 94 G C -0.670 174.264 174.900 0.057 0.000 1.004 94 G CA 0.290 45.405 45.100 0.026 0.000 1.292 94 G HN 0.540 nan 8.290 nan 0.000 0.502 95 Y N 0.611 120.780 120.300 -0.220 0.000 2.318 95 Y HA 0.420 4.950 4.550 -0.034 0.000 0.317 95 Y C -2.769 172.632 175.900 -0.831 0.000 1.290 95 Y CA -1.277 56.584 58.100 -0.397 0.000 1.177 95 Y CB 1.546 39.815 38.460 -0.319 0.000 1.307 95 Y HN 0.210 nan 8.280 nan 0.000 0.428 96 P HA 0.478 nan 4.420 nan 0.000 0.289 96 P C -0.126 176.800 177.300 -0.623 0.000 1.299 96 P CA -0.073 62.273 63.100 -1.257 0.000 0.766 96 P CB 1.130 32.213 31.700 -1.028 0.000 1.226 97 R N -1.226 118.944 120.500 -0.550 0.000 2.507 97 R HA 0.241 4.560 4.340 -0.034 0.000 0.230 97 R C -0.013 176.155 176.300 -0.219 0.000 0.897 97 R CA 0.266 56.196 56.100 -0.284 0.000 1.006 97 R CB 0.803 30.979 30.300 -0.207 0.000 1.341 97 R HN 0.525 nan 8.270 nan 0.000 0.604 98 E N -0.227 119.809 120.200 -0.273 0.000 2.308 98 E HA 0.140 4.469 4.350 -0.034 0.000 0.275 98 E C 0.416 176.886 176.600 -0.217 0.000 0.890 98 E CA -0.392 55.893 56.400 -0.192 0.000 0.754 98 E CB 2.880 32.487 29.700 -0.155 0.000 1.207 98 E HN -0.233 nan 8.360 nan 0.000 0.426 99 V N 3.162 122.983 119.914 -0.155 0.000 2.313 99 V HA -0.327 3.772 4.120 -0.034 0.000 0.253 99 V C 2.089 178.058 176.094 -0.208 0.000 1.070 99 V CA 2.056 64.251 62.300 -0.174 0.000 1.057 99 V CB -0.281 31.495 31.823 -0.079 0.000 0.653 99 V HN 0.663 nan 8.190 nan 0.000 0.450 100 K N -0.367 119.952 120.400 -0.134 0.000 2.439 100 K HA -0.176 4.123 4.320 -0.034 0.000 0.197 100 K C 2.122 178.665 176.600 -0.095 0.000 1.041 100 K CA 1.213 57.442 56.287 -0.098 0.000 0.970 100 K CB 0.042 32.514 32.500 -0.048 0.000 0.773 100 K HN 0.678 nan 8.250 nan 0.000 0.479 101 Q N -0.955 118.751 119.800 -0.157 0.000 2.354 101 Q HA -0.009 4.311 4.340 -0.034 0.000 0.203 101 Q C 1.551 177.450 176.000 -0.168 0.000 0.933 101 Q CA 0.920 56.620 55.803 -0.172 0.000 0.901 101 Q CB 0.186 28.736 28.738 -0.313 0.000 1.007 101 Q HN 0.293 nan 8.270 nan 0.000 0.495 102 G N 0.228 108.894 108.800 -0.223 0.000 2.572 102 G HA2 -0.131 3.808 3.960 -0.034 0.000 0.216 102 G HA3 -0.131 3.808 3.960 -0.034 0.000 0.216 102 G C 1.001 175.934 174.900 0.054 0.000 1.133 102 G CA 0.222 45.267 45.100 -0.091 0.000 0.791 102 G HN 0.378 nan 8.290 nan 0.000 0.538 103 E N -0.010 120.164 120.200 -0.044 0.000 2.170 103 E HA -0.024 4.306 4.350 -0.034 0.000 0.191 103 E C 2.204 178.866 176.600 0.103 0.000 0.981 103 E CA 0.322 56.725 56.400 0.004 0.000 0.830 103 E CB 0.130 29.805 29.700 -0.041 0.000 0.775 103 E HN 0.203 nan 8.360 nan 0.000 0.470 104 E N 0.065 120.334 120.200 0.115 0.000 2.208 104 E HA -0.115 4.214 4.350 -0.034 0.000 0.193 104 E C 1.616 178.351 176.600 0.225 0.000 0.988 104 E CA 0.492 56.975 56.400 0.138 0.000 0.828 104 E CB -0.059 29.707 29.700 0.111 0.000 0.763 104 E HN 0.309 nan 8.360 nan 0.000 0.478 105 F N 1.460 121.495 119.950 0.141 0.000 2.293 105 F HA -0.070 4.450 4.527 -0.012 0.000 0.297 105 F C 1.846 177.745 175.800 0.165 0.000 1.089 105 F CA 0.802 58.911 58.000 0.183 0.000 1.377 105 F CB 0.423 39.616 39.000 0.321 0.000 1.051 105 F HN -0.051 nan 8.300 nan 0.000 0.511 106 E N -0.195 120.304 120.200 0.498 0.000 2.371 106 E HA -0.100 4.230 4.350 -0.034 0.000 0.194 106 E C 2.091 178.808 176.600 0.194 0.000 1.012 106 E CA -0.038 56.587 56.400 0.376 0.000 0.860 106 E CB 0.014 29.890 29.700 0.294 0.000 0.811 106 E HN 0.213 nan 8.360 nan 0.000 0.502 107 R N 1.420 122.009 120.500 0.147 0.000 2.052 107 R HA -0.082 4.238 4.340 -0.034 0.000 0.226 107 R C 2.145 178.466 176.300 0.035 0.000 1.145 107 R CA 1.554 57.703 56.100 0.082 0.000 0.952 107 R CB -0.050 30.294 30.300 0.072 0.000 0.847 107 R HN 0.002 nan 8.270 nan 0.000 0.431 108 K N -0.549 119.855 120.400 0.006 0.000 2.296 108 K HA 0.031 4.330 4.320 -0.034 0.000 0.200 108 K C 1.593 178.107 176.600 -0.144 0.000 1.048 108 K CA 1.067 57.319 56.287 -0.059 0.000 0.966 108 K CB 0.224 32.691 32.500 -0.055 0.000 0.754 108 K HN 0.192 nan 8.250 nan 0.000 0.466 109 I N -1.292 119.152 120.570 -0.210 0.000 4.274 109 I HA 0.364 4.514 4.170 -0.034 0.000 0.246 109 I C 0.633 176.672 176.117 -0.131 0.000 1.052 109 I CA -0.227 60.870 61.300 -0.338 0.000 1.840 109 I CB 1.358 38.840 38.000 -0.863 0.000 1.576 109 I HN 0.218 nan 8.210 nan 0.000 0.451 110 G N 0.127 108.945 108.800 0.030 0.000 2.523 110 G HA2 0.388 4.327 3.960 -0.034 0.000 0.291 110 G HA3 0.388 4.327 3.960 -0.034 0.000 0.291 110 G C -1.908 173.177 174.900 0.308 0.000 1.450 110 G CA -0.457 44.737 45.100 0.156 0.000 0.790 110 G HN 0.046 nan 8.290 nan 0.000 0.496 111 Q N 0.495 120.408 119.800 0.188 0.000 2.373 111 Q HA 0.469 4.788 4.340 -0.034 0.000 0.255 111 Q C -2.059 173.953 176.000 0.021 0.000 0.980 111 Q CA -1.049 54.840 55.803 0.143 0.000 0.882 111 Q CB 1.196 29.997 28.738 0.105 0.000 1.249 111 Q HN 0.313 nan 8.270 nan 0.000 0.438 112 P HA 0.096 nan 4.420 nan 0.000 0.286 112 P C -0.498 176.702 177.300 -0.166 0.000 1.269 112 P CA -0.220 62.626 63.100 -0.424 0.000 0.787 112 P CB 1.584 32.692 31.700 -0.987 0.000 0.920 113 T N 2.188 116.671 114.554 -0.118 0.000 2.896 113 T HA 0.092 4.421 4.350 -0.034 0.000 0.263 113 T C 0.785 175.466 174.700 -0.032 0.000 1.050 113 T CA 0.875 62.956 62.100 -0.031 0.000 1.140 113 T CB -0.077 68.791 68.868 0.000 0.000 0.877 113 T HN 0.303 nan 8.240 nan 0.000 0.457 114 L N 0.972 122.142 121.223 -0.089 0.000 2.465 114 L HA 0.534 4.853 4.340 -0.034 0.000 0.257 114 L C -2.031 174.777 176.870 -0.103 0.000 0.988 114 L CA -1.020 53.786 54.840 -0.057 0.000 0.827 114 L CB 2.549 44.595 42.059 -0.021 0.000 1.397 114 L HN 0.047 nan 8.230 nan 0.000 0.410 115 L N 5.203 126.399 121.223 -0.045 0.000 2.372 115 L HA 0.395 4.714 4.340 -0.034 0.000 0.273 115 L C -1.348 175.520 176.870 -0.003 0.000 0.989 115 L CA -0.452 54.367 54.840 -0.035 0.000 0.841 115 L CB 1.647 43.678 42.059 -0.048 0.000 1.225 115 L HN 0.422 nan 8.230 nan 0.000 0.414 116 L N 6.384 127.606 121.223 -0.002 0.000 2.325 116 L HA 0.211 4.530 4.340 -0.034 0.000 0.284 116 L C -0.984 175.938 176.870 0.087 0.000 1.089 116 L CA 0.121 54.952 54.840 -0.016 0.000 0.836 116 L CB 0.267 42.302 42.059 -0.041 0.000 1.184 116 L HN 0.672 nan 8.230 nan 0.000 0.444 117 Y N 5.338 125.592 120.300 -0.076 0.000 2.595 117 Y HA 0.297 4.827 4.550 -0.033 0.000 0.336 117 Y C -0.018 175.861 175.900 -0.035 0.000 0.996 117 Y CA -1.076 57.007 58.100 -0.029 0.000 1.260 117 Y CB 1.050 39.510 38.460 0.001 0.000 1.108 117 Y HN 0.277 nan 8.280 nan 0.000 0.509 118 V N 5.648 125.664 119.914 0.169 0.000 2.341 118 V HA -0.052 4.048 4.120 -0.034 0.000 0.248 118 V C -0.135 175.887 176.094 -0.119 0.000 1.107 118 V CA 0.165 62.454 62.300 -0.019 0.000 1.069 118 V CB -0.026 31.800 31.823 0.005 0.000 1.177 118 V HN 0.677 nan 8.190 nan 0.000 0.492 119 D N 4.330 124.502 120.400 -0.379 0.000 2.347 119 D HA 0.587 5.206 4.640 -0.034 0.000 0.235 119 D C 0.014 176.226 176.300 -0.146 0.000 1.149 119 D CA 0.143 53.904 54.000 -0.398 0.000 0.850 119 D CB 1.189 41.560 40.800 -0.714 0.000 1.061 119 D HN 0.677 nan 8.370 nan 0.000 0.487 120 A N 2.810 125.602 122.820 -0.046 0.000 2.401 120 A HA 0.778 5.077 4.320 -0.034 0.000 0.310 120 A C 0.388 178.008 177.584 0.060 0.000 1.075 120 A CA -0.507 51.527 52.037 -0.005 0.000 0.746 120 A CB 1.553 20.544 19.000 -0.014 0.000 1.277 120 A HN 0.579 nan 8.150 nan 0.000 0.425 121 G N 0.663 109.501 108.800 0.064 0.000 2.562 121 G HA2 0.504 4.443 3.960 -0.034 0.000 0.275 121 G HA3 0.504 4.443 3.960 -0.034 0.000 0.275 121 G C -1.251 173.726 174.900 0.128 0.000 1.196 121 G CA -1.150 44.015 45.100 0.107 0.000 0.908 121 G HN 0.439 nan 8.290 nan 0.000 0.524 122 P HA -0.183 nan 4.420 nan 0.000 0.215 122 P C 1.317 178.675 177.300 0.097 0.000 1.157 122 P CA 1.280 64.484 63.100 0.172 0.000 0.874 122 P CB 0.209 32.011 31.700 0.170 0.000 0.790 123 E N -0.755 119.484 120.200 0.065 0.000 2.204 123 E HA -0.106 4.223 4.350 -0.034 0.000 0.194 123 E C 1.526 178.146 176.600 0.033 0.000 0.989 123 E CA 1.269 57.694 56.400 0.043 0.000 0.824 123 E CB -0.179 29.540 29.700 0.031 0.000 0.756 123 E HN 0.216 nan 8.360 nan 0.000 0.477 124 T N 0.964 115.538 114.554 0.033 0.000 2.812 124 T HA -0.126 4.203 4.350 -0.034 0.000 0.264 124 T C 1.931 176.638 174.700 0.012 0.000 1.042 124 T CA 1.570 63.681 62.100 0.019 0.000 1.140 124 T CB -0.124 68.754 68.868 0.017 0.000 0.870 124 T HN 0.266 nan 8.240 nan 0.000 0.445 125 M N 0.809 120.419 119.600 0.016 0.000 2.254 125 M HA 0.026 4.486 4.480 -0.034 0.000 0.265 125 M C 2.446 178.749 176.300 0.004 0.000 1.066 125 M CA 1.084 56.382 55.300 -0.004 0.000 1.123 125 M CB -1.047 31.540 32.600 -0.023 0.000 1.388 125 M HN 0.047 nan 8.290 nan 0.000 0.425 126 T N 0.980 115.549 114.554 0.024 0.000 2.812 126 T HA -0.076 4.253 4.350 -0.034 0.000 0.264 126 T C 1.868 176.577 174.700 0.016 0.000 1.042 126 T CA 1.377 63.493 62.100 0.026 0.000 1.140 126 T CB -0.007 68.885 68.868 0.039 0.000 0.870 126 T HN 0.247 nan 8.240 nan 0.000 0.445 127 K N 1.065 121.473 120.400 0.014 0.000 1.978 127 K HA -0.063 4.236 4.320 -0.034 0.000 0.214 127 K C 2.363 178.965 176.600 0.004 0.000 1.049 127 K CA 1.386 57.679 56.287 0.009 0.000 0.939 127 K CB -0.190 32.315 32.500 0.009 0.000 0.721 127 K HN 0.112 nan 8.250 nan 0.000 0.441 128 R N 0.561 121.060 120.500 -0.000 0.000 2.154 128 R HA -0.184 4.136 4.340 -0.034 0.000 0.248 128 R C 1.899 178.194 176.300 -0.007 0.000 1.155 128 R CA 1.601 57.698 56.100 -0.006 0.000 0.979 128 R CB -0.286 30.007 30.300 -0.012 0.000 0.869 128 R HN 0.228 nan 8.270 nan 0.000 0.452 129 L N 0.075 121.295 121.223 -0.005 0.000 2.270 129 L HA -0.066 4.253 4.340 -0.034 0.000 0.210 129 L C 2.259 179.129 176.870 0.000 0.000 1.104 129 L CA 0.516 55.353 54.840 -0.004 0.000 0.804 129 L CB -0.153 41.904 42.059 -0.003 0.000 0.937 129 L HN 0.285 nan 8.230 nan 0.000 0.450 130 L N 0.183 121.408 121.223 0.003 0.000 2.044 130 L HA -0.207 4.112 4.340 -0.034 0.000 0.205 130 L C 2.733 179.604 176.870 0.002 0.000 1.075 130 L CA 1.360 56.203 54.840 0.004 0.000 0.747 130 L CB -0.469 41.594 42.059 0.006 0.000 0.903 130 L HN 0.294 nan 8.230 nan 0.000 0.435 131 K N 0.729 121.130 120.400 0.001 0.000 2.057 131 K HA -0.241 4.058 4.320 -0.034 0.000 0.206 131 K C 2.266 178.865 176.600 -0.002 0.000 1.050 131 K CA 1.493 57.779 56.287 -0.001 0.000 0.935 131 K CB -0.150 32.350 32.500 -0.001 0.000 0.715 131 K HN 0.028 nan 8.250 nan 0.000 0.439 132 R N 0.258 120.756 120.500 -0.003 0.000 2.152 132 R HA -0.059 4.260 4.340 -0.034 0.000 0.232 132 R C 2.311 178.609 176.300 -0.002 0.000 1.117 132 R CA 1.563 57.661 56.100 -0.004 0.000 0.981 132 R CB -0.571 29.725 30.300 -0.006 0.000 0.870 132 R HN 0.499 nan 8.270 nan 0.000 0.451 133 G N 0.074 108.874 108.800 -0.001 0.000 2.421 133 G HA2 -0.251 3.688 3.960 -0.034 0.000 0.216 133 G HA3 -0.251 3.688 3.960 -0.034 0.000 0.216 133 G C 1.046 175.946 174.900 0.001 0.000 1.171 133 G CA 0.748 45.848 45.100 0.001 0.000 0.775 133 G HN 0.395 nan 8.290 nan 0.000 0.543 134 E N -0.227 119.974 120.200 0.001 0.000 2.031 134 E HA -0.113 4.217 4.350 -0.034 0.000 0.193 134 E C 2.719 179.319 176.600 0.000 0.000 0.994 134 E CA 1.390 57.790 56.400 0.001 0.000 0.800 134 E CB -0.408 29.293 29.700 0.001 0.000 0.752 134 E HN 0.252 nan 8.360 nan 0.000 0.447 135 T N 0.203 114.756 114.554 -0.001 0.000 2.760 135 T HA -0.159 4.170 4.350 -0.034 0.000 0.269 135 T C 1.887 176.587 174.700 -0.001 0.000 1.047 135 T CA 1.484 63.583 62.100 -0.001 0.000 1.139 135 T CB -0.157 68.710 68.868 -0.002 0.000 0.855 135 T HN -0.013 nan 8.240 nan 0.000 0.471 136 S N -1.578 114.122 115.700 -0.000 0.000 2.540 136 S HA 0.402 4.851 4.470 -0.034 0.000 0.218 136 S C 1.540 176.141 174.600 0.001 0.000 0.977 136 S CA 0.714 58.915 58.200 0.000 0.000 0.918 136 S CB 0.057 63.258 63.200 0.000 0.000 0.806 136 S HN 0.743 nan 8.310 nan 0.000 0.496 137 G N 1.875 110.676 108.800 0.001 0.000 2.279 137 G HA2 -0.224 3.715 3.960 -0.034 0.000 0.223 137 G HA3 -0.224 3.715 3.960 -0.034 0.000 0.223 137 G C 0.070 174.971 174.900 0.002 0.000 1.015 137 G CA -0.470 44.631 45.100 0.001 0.000 0.621 137 G HN 0.472 nan 8.290 nan 0.000 0.506 138 R N 1.636 122.137 120.500 0.002 0.000 3.501 138 R HA 0.134 4.453 4.340 -0.034 0.000 0.332 138 R C 2.053 178.355 176.300 0.003 0.000 0.776 138 R CA 0.597 56.699 56.100 0.002 0.000 1.007 138 R CB -0.019 30.282 30.300 0.002 0.000 0.929 138 R HN 1.013 nan 8.270 nan 0.000 0.372 139 V N -0.734 119.181 119.914 0.003 0.000 3.099 139 V HA -0.177 3.922 4.120 -0.034 0.000 0.269 139 V C 0.549 176.645 176.094 0.004 0.000 1.150 139 V CA 1.008 63.310 62.300 0.003 0.000 1.165 139 V CB -0.550 31.274 31.823 0.003 0.000 0.756 139 V HN 0.465 nan 8.190 nan 0.000 0.527 140 D N 1.388 121.791 120.400 0.004 0.000 2.703 140 D HA -0.072 4.547 4.640 -0.034 0.000 0.225 140 D C 0.585 176.888 176.300 0.005 0.000 1.119 140 D CA 1.316 55.319 54.000 0.005 0.000 0.845 140 D CB 1.054 41.858 40.800 0.006 0.000 1.182 140 D HN 0.565 nan 8.370 nan 0.000 0.493 141 D N 0.749 121.152 120.400 0.006 0.000 2.379 141 D HA 0.034 4.654 4.640 -0.034 0.000 0.218 141 D C 0.181 176.485 176.300 0.007 0.000 1.006 141 D CA 0.266 54.270 54.000 0.006 0.000 0.893 141 D CB 0.356 41.160 40.800 0.006 0.000 1.019 141 D HN 0.324 nan 8.370 nan 0.000 0.503 142 N N 0.921 119.626 118.700 0.008 0.000 2.498 142 N HA 0.122 4.841 4.740 -0.034 0.000 0.287 142 N C -0.308 175.209 175.510 0.012 0.000 1.097 142 N CA -0.093 52.963 53.050 0.010 0.000 0.973 142 N CB 1.474 39.967 38.487 0.010 0.000 1.153 142 N HN -0.050 nan 8.380 nan 0.000 0.472 143 E N 1.236 121.444 120.200 0.014 0.000 2.338 143 E HA -0.030 4.299 4.350 -0.034 0.000 0.231 143 E C 0.551 177.164 176.600 0.021 0.000 1.231 143 E CA -0.095 56.316 56.400 0.018 0.000 1.490 143 E CB -0.028 29.684 29.700 0.019 0.000 1.360 143 E HN 0.620 nan 8.360 nan 0.000 0.435 144 E N -1.684 118.527 120.200 0.018 0.000 2.415 144 E HA -0.049 4.280 4.350 -0.034 0.000 0.197 144 E C 1.174 177.787 176.600 0.022 0.000 1.007 144 E CA 1.103 57.515 56.400 0.019 0.000 0.890 144 E CB 0.225 29.935 29.700 0.015 0.000 0.891 144 E HN 0.215 nan 8.360 nan 0.000 0.496 145 T N -0.554 114.012 114.554 0.021 0.000 3.045 145 T HA 0.182 4.511 4.350 -0.034 0.000 0.239 145 T C 1.905 176.620 174.700 0.025 0.000 1.008 145 T CA 0.389 62.501 62.100 0.020 0.000 1.143 145 T CB -0.225 68.651 68.868 0.014 0.000 0.894 145 T HN 0.004 nan 8.240 nan 0.000 0.451 146 I N 1.869 122.454 120.570 0.025 0.000 2.069 146 I HA -0.178 3.971 4.170 -0.034 0.000 0.237 146 I C 2.763 178.909 176.117 0.048 0.000 1.053 146 I CA 1.575 62.893 61.300 0.030 0.000 1.311 146 I CB -0.909 37.108 38.000 0.029 0.000 1.030 146 I HN 0.226 nan 8.210 nan 0.000 0.398 147 K N 1.373 121.802 120.400 0.048 0.000 2.015 147 K HA -0.243 4.056 4.320 -0.034 0.000 0.216 147 K C 2.156 178.800 176.600 0.073 0.000 1.052 147 K CA 1.855 58.178 56.287 0.060 0.000 0.937 147 K CB -0.269 32.258 32.500 0.045 0.000 0.719 147 K HN 0.230 nan 8.250 nan 0.000 0.446 148 K N 0.224 120.657 120.400 0.055 0.000 2.097 148 K HA -0.135 4.164 4.320 -0.034 0.000 0.206 148 K C 2.355 178.992 176.600 0.062 0.000 1.049 148 K CA 1.209 57.529 56.287 0.054 0.000 0.933 148 K CB 0.016 32.538 32.500 0.037 0.000 0.717 148 K HN 0.112 nan 8.250 nan 0.000 0.442 149 R N 0.360 120.892 120.500 0.054 0.000 2.075 149 R HA -0.032 4.288 4.340 -0.034 0.000 0.232 149 R C 2.339 178.686 176.300 0.079 0.000 1.126 149 R CA 0.880 57.009 56.100 0.048 0.000 0.963 149 R CB -0.164 30.150 30.300 0.022 0.000 0.858 149 R HN 0.130 nan 8.270 nan 0.000 0.435 150 L N 0.378 121.664 121.223 0.106 0.000 1.989 150 L HA -0.233 4.086 4.340 -0.034 0.000 0.211 150 L C 2.418 179.453 176.870 0.274 0.000 1.071 150 L CA 1.575 56.524 54.840 0.180 0.000 0.749 150 L CB -0.363 41.853 42.059 0.261 0.000 0.890 150 L HN 0.269 nan 8.230 nan 0.000 0.431 151 E N -0.830 119.511 120.200 0.235 0.000 2.118 151 E HA -0.215 4.114 4.350 -0.034 0.000 0.195 151 E C 1.986 178.678 176.600 0.154 0.000 0.992 151 E CA 1.694 58.224 56.400 0.216 0.000 0.804 151 E CB 0.123 29.896 29.700 0.121 0.000 0.741 151 E HN 0.384 nan 8.360 nan 0.000 0.458 152 T N -0.379 114.241 114.554 0.110 0.000 2.904 152 T HA -0.145 4.184 4.350 -0.034 0.000 0.267 152 T C 1.334 176.067 174.700 0.055 0.000 1.059 152 T CA 1.010 63.150 62.100 0.066 0.000 1.137 152 T CB -0.295 68.602 68.868 0.048 0.000 0.879 152 T HN 0.340 nan 8.240 nan 0.000 0.467 153 Y N 0.708 120.975 120.300 -0.055 0.000 2.200 153 Y HA -0.125 4.404 4.550 -0.036 0.000 0.290 153 Y C 1.865 177.670 175.900 -0.159 0.000 1.137 153 Y CA 0.890 58.897 58.100 -0.155 0.000 1.163 153 Y CB -0.566 37.729 38.460 -0.274 0.000 0.988 153 Y HN 0.191 nan 8.280 nan 0.000 0.518 154 Y N 1.615 121.695 120.300 -0.366 0.000 2.242 154 Y HA -0.154 4.376 4.550 -0.033 0.000 0.291 154 Y C 2.603 178.333 175.900 -0.284 0.000 1.137 154 Y CA 1.863 59.699 58.100 -0.439 0.000 1.181 154 Y CB -0.597 37.777 38.460 -0.145 0.000 0.989 154 Y HN 0.272 nan 8.280 nan 0.000 0.527 155 K N -0.049 120.346 120.400 -0.008 0.000 2.002 155 K HA -0.107 4.192 4.320 -0.034 0.000 0.209 155 K C 2.094 178.654 176.600 -0.066 0.000 1.048 155 K CA 1.720 57.995 56.287 -0.021 0.000 0.930 155 K CB -0.536 31.971 32.500 0.012 0.000 0.714 155 K HN 0.147 nan 8.250 nan 0.000 0.438 156 A N 0.819 123.586 122.820 -0.089 0.000 1.956 156 A HA 0.061 4.361 4.320 -0.034 0.000 0.212 156 A C 2.064 179.569 177.584 -0.133 0.000 1.188 156 A CA 1.160 53.143 52.037 -0.090 0.000 0.675 156 A CB -0.347 18.614 19.000 -0.065 0.000 0.845 156 A HN 0.487 nan 8.150 nan 0.000 0.455 157 T N 0.809 115.239 114.554 -0.208 0.000 2.781 157 T HA -0.049 4.280 4.350 -0.034 0.000 0.252 157 T C 1.688 176.209 174.700 -0.298 0.000 1.039 157 T CA 1.293 63.256 62.100 -0.228 0.000 1.147 157 T CB -0.557 68.303 68.868 -0.012 0.000 0.865 157 T HN 0.719 nan 8.240 nan 0.000 0.423 158 E N 2.498 122.409 120.200 -0.481 0.000 2.444 158 E HA -0.124 4.205 4.350 -0.034 0.000 0.204 158 E C -1.238 175.274 176.600 -0.146 0.000 1.049 158 E CA 1.016 57.228 56.400 -0.313 0.000 0.872 158 E CB -1.207 28.354 29.700 -0.231 0.000 0.791 158 E HN 0.428 nan 8.360 nan 0.000 0.548 159 P HA 0.123 nan 4.420 nan 0.000 0.267 159 P C 0.590 177.905 177.300 0.024 0.000 1.289 159 P CA 0.027 63.109 63.100 -0.031 0.000 0.866 159 P CB 0.550 32.236 31.700 -0.022 0.000 1.309 160 V N 0.092 120.004 119.914 -0.003 0.000 2.878 160 V HA -0.073 4.027 4.120 -0.034 0.000 0.250 160 V C 2.228 178.459 176.094 0.227 0.000 1.075 160 V CA 1.090 63.450 62.300 0.099 0.000 1.096 160 V CB -0.683 31.120 31.823 -0.034 0.000 0.724 160 V HN 0.059 nan 8.190 nan 0.000 0.467 161 I N 0.859 121.450 120.570 0.035 0.000 2.439 161 I HA -0.086 4.063 4.170 -0.034 0.000 0.251 161 I C 2.530 178.710 176.117 0.105 0.000 1.139 161 I CA 1.625 62.926 61.300 0.002 0.000 1.438 161 I CB -1.028 36.808 38.000 -0.273 0.000 1.085 161 I HN 0.323 nan 8.210 nan 0.000 0.427 162 A N 0.594 123.469 122.820 0.091 0.000 1.975 162 A HA -0.127 4.173 4.320 -0.034 0.000 0.215 162 A C 2.148 179.773 177.584 0.068 0.000 1.170 162 A CA 0.462 52.540 52.037 0.069 0.000 0.656 162 A CB -0.664 18.359 19.000 0.039 0.000 0.821 162 A HN 0.346 nan 8.150 nan 0.000 0.449 163 F N -0.442 119.478 119.950 -0.051 0.000 2.146 163 F HA -0.100 4.408 4.527 -0.031 0.000 0.298 163 F C 1.968 177.590 175.800 -0.298 0.000 1.096 163 F CA 1.310 59.202 58.000 -0.180 0.000 1.275 163 F CB -0.391 38.467 39.000 -0.237 0.000 1.008 163 F HN 0.300 nan 8.300 nan 0.000 0.480 164 Y N 1.207 121.711 120.300 0.340 0.000 2.200 164 Y HA -0.177 4.351 4.550 -0.037 0.000 0.290 164 Y C 2.411 178.376 175.900 0.109 0.000 1.137 164 Y CA 1.785 60.030 58.100 0.243 0.000 1.163 164 Y CB -0.894 37.676 38.460 0.183 0.000 0.988 164 Y HN 0.217 nan 8.280 nan 0.000 0.518 165 E N -0.311 119.981 120.200 0.152 0.000 2.472 165 E HA -0.164 4.165 4.350 -0.034 0.000 0.200 165 E C 1.616 178.232 176.600 0.026 0.000 1.046 165 E CA 0.655 57.110 56.400 0.092 0.000 0.871 165 E CB -0.098 29.651 29.700 0.081 0.000 0.806 165 E HN 0.151 nan 8.360 nan 0.000 0.533 166 K N 1.580 121.957 120.400 -0.038 0.000 2.116 166 K HA 0.026 4.325 4.320 -0.034 0.000 0.203 166 K C 1.777 178.331 176.600 -0.076 0.000 1.052 166 K CA 0.786 57.013 56.287 -0.100 0.000 0.952 166 K CB 0.035 32.391 32.500 -0.239 0.000 0.729 166 K HN 0.045 nan 8.250 nan 0.000 0.446 167 R N -1.191 119.280 120.500 -0.049 0.000 2.275 167 R HA 0.089 4.408 4.340 -0.034 0.000 0.199 167 R C 0.939 177.268 176.300 0.048 0.000 0.989 167 R CA 0.717 56.821 56.100 0.007 0.000 1.016 167 R CB 0.147 30.479 30.300 0.052 0.000 0.918 167 R HN 0.349 nan 8.270 nan 0.000 0.473 168 G N 1.498 110.332 108.800 0.057 0.000 2.143 168 G HA2 -0.272 3.668 3.960 -0.034 0.000 0.248 168 G HA3 -0.272 3.668 3.960 -0.034 0.000 0.248 168 G C 0.675 175.624 174.900 0.083 0.000 0.991 168 G CA 0.571 45.709 45.100 0.063 0.000 0.689 168 G HN 0.519 nan 8.290 nan 0.000 0.522 169 I N -2.397 118.242 120.570 0.115 0.000 3.968 169 I HA 0.518 4.667 4.170 -0.034 0.000 0.328 169 I C 0.693 176.872 176.117 0.102 0.000 1.290 169 I CA -0.509 60.856 61.300 0.109 0.000 1.163 169 I CB 0.428 38.507 38.000 0.131 0.000 1.024 169 I HN -0.049 nan 8.210 nan 0.000 0.413 170 V N 2.410 122.398 119.914 0.124 0.000 2.583 170 V HA 0.379 4.479 4.120 -0.034 0.000 0.287 170 V C -0.117 176.026 176.094 0.082 0.000 1.051 170 V CA -0.108 62.260 62.300 0.114 0.000 1.010 170 V CB 1.000 32.915 31.823 0.153 0.000 0.988 170 V HN 0.328 nan 8.190 nan 0.000 0.478 171 R N 3.241 123.752 120.500 0.019 0.000 2.483 171 R HA 0.350 4.670 4.340 -0.034 0.000 0.303 171 R C -0.499 175.688 176.300 -0.188 0.000 0.987 171 R CA -0.560 55.495 56.100 -0.074 0.000 0.881 171 R CB 1.423 31.638 30.300 -0.140 0.000 1.177 171 R HN 0.740 nan 8.270 nan 0.000 0.451 172 K N 3.112 123.471 120.400 -0.068 0.000 2.234 172 K HA 0.408 4.708 4.320 -0.034 0.000 0.282 172 K C -0.442 176.076 176.600 -0.138 0.000 1.039 172 K CA -0.548 55.675 56.287 -0.107 0.000 0.928 172 K CB 1.200 33.622 32.500 -0.131 0.000 1.039 172 K HN 0.399 nan 8.250 nan 0.000 0.470 173 V N 2.301 122.112 119.914 -0.171 0.000 2.435 173 V HA 0.329 4.429 4.120 -0.034 0.000 0.290 173 V C -0.468 175.561 176.094 -0.108 0.000 1.030 173 V CA -0.962 61.288 62.300 -0.084 0.000 0.881 173 V CB 1.370 33.163 31.823 -0.049 0.000 0.983 173 V HN 0.882 nan 8.190 nan 0.000 0.445 174 N N 4.346 123.011 118.700 -0.058 0.000 2.442 174 N HA 0.321 5.041 4.740 -0.034 0.000 0.265 174 N C 0.447 175.930 175.510 -0.044 0.000 1.138 174 N CA 0.502 53.514 53.050 -0.062 0.000 0.956 174 N CB 1.807 40.275 38.487 -0.032 0.000 1.067 174 N HN 1.041 nan 8.380 nan 0.000 0.474 175 A N 3.926 126.712 122.820 -0.056 0.000 2.797 175 A HA 0.113 4.412 4.320 -0.034 0.000 0.287 175 A C -0.149 177.425 177.584 -0.016 0.000 1.369 175 A CA -0.333 51.684 52.037 -0.033 0.000 0.968 175 A CB -0.071 18.901 19.000 -0.047 0.000 1.069 175 A HN 0.629 nan 8.150 nan 0.000 0.571 176 E N 0.524 120.718 120.200 -0.010 0.000 2.113 176 E HA 0.584 4.913 4.350 -0.034 0.000 0.273 176 E C 0.281 176.883 176.600 0.004 0.000 0.924 176 E CA -0.008 56.391 56.400 -0.002 0.000 0.764 176 E CB 1.320 31.020 29.700 -0.000 0.000 1.104 176 E HN 0.517 nan 8.360 nan 0.000 0.406 177 G N 2.249 111.053 108.800 0.007 0.000 2.302 177 G HA2 -0.047 3.892 3.960 -0.034 0.000 0.264 177 G HA3 -0.047 3.892 3.960 -0.034 0.000 0.264 177 G C -0.595 174.314 174.900 0.015 0.000 1.335 177 G CA -0.432 44.675 45.100 0.012 0.000 0.982 177 G HN 0.473 nan 8.290 nan 0.000 0.473 178 S N -0.792 114.921 115.700 0.021 0.000 2.617 178 S HA 0.428 4.878 4.470 -0.034 0.000 0.259 178 S C 1.840 176.460 174.600 0.033 0.000 1.301 178 S CA 0.309 58.523 58.200 0.023 0.000 0.984 178 S CB 1.477 64.695 63.200 0.029 0.000 0.954 178 S HN 2.044 nan 8.310 nan 0.000 0.572 179 V N -0.461 119.469 119.914 0.028 0.000 2.515 179 V HA -0.132 3.967 4.120 -0.034 0.000 0.250 179 V C 1.300 177.449 176.094 0.090 0.000 1.058 179 V CA 1.950 64.267 62.300 0.029 0.000 1.064 179 V CB -0.875 30.939 31.823 -0.015 0.000 0.675 179 V HN 0.730 nan 8.190 nan 0.000 0.461 180 D N 0.234 120.691 120.400 0.096 0.000 2.224 180 D HA -0.096 4.523 4.640 -0.034 0.000 0.205 180 D C 1.668 178.068 176.300 0.168 0.000 0.965 180 D CA 1.537 55.641 54.000 0.173 0.000 0.852 180 D CB -0.093 40.778 40.800 0.119 0.000 0.947 180 D HN 0.545 nan 8.370 nan 0.000 0.494 181 D N -0.245 120.215 120.400 0.101 0.000 2.327 181 D HA -0.005 4.614 4.640 -0.034 0.000 0.205 181 D C 2.183 178.522 176.300 0.066 0.000 0.989 181 D CA 0.143 54.181 54.000 0.065 0.000 0.873 181 D CB 0.649 41.472 40.800 0.038 0.000 0.955 181 D HN 0.033 nan 8.370 nan 0.000 0.515 182 V N 0.945 120.913 119.914 0.089 0.000 2.488 182 V HA -0.146 3.953 4.120 -0.034 0.000 0.246 182 V C 2.052 178.233 176.094 0.145 0.000 1.046 182 V CA 0.819 63.170 62.300 0.085 0.000 1.053 182 V CB -0.400 31.463 31.823 0.068 0.000 0.679 182 V HN 0.077 nan 8.190 nan 0.000 0.458 183 F N 1.415 121.367 119.950 0.003 0.000 2.234 183 F HA -0.112 4.394 4.527 -0.035 0.000 0.299 183 F C 2.667 178.485 175.800 0.031 0.000 1.087 183 F CA 1.244 59.252 58.000 0.013 0.000 1.340 183 F CB -0.616 38.391 39.000 0.011 0.000 1.031 183 F HN 0.163 nan 8.300 nan 0.000 0.500 184 S N 0.163 115.823 115.700 -0.067 0.000 2.359 184 S HA -0.324 4.126 4.470 -0.034 0.000 0.223 184 S C 2.029 176.527 174.600 -0.169 0.000 1.039 184 S CA 1.974 60.067 58.200 -0.178 0.000 1.042 184 S CB -0.652 62.518 63.200 -0.051 0.000 0.915 184 S HN 0.670 nan 8.310 nan 0.000 0.439 185 Q N 0.216 119.981 119.800 -0.058 0.000 2.096 185 Q HA -0.100 4.219 4.340 -0.034 0.000 0.204 185 Q C 2.448 178.504 176.000 0.093 0.000 0.982 185 Q CA 1.840 57.651 55.803 0.015 0.000 0.850 185 Q CB -0.672 28.110 28.738 0.073 0.000 0.901 185 Q HN 0.684 nan 8.270 nan 0.000 0.422 186 V N -0.382 119.556 119.914 0.039 0.000 2.332 186 V HA -0.291 3.808 4.120 -0.034 0.000 0.248 186 V C 2.081 178.132 176.094 -0.071 0.000 1.055 186 V CA 2.076 64.399 62.300 0.038 0.000 1.038 186 V CB -0.808 31.040 31.823 0.042 0.000 0.651 186 V HN 0.526 nan 8.190 nan 0.000 0.450 187 C N 1.183 120.339 119.300 -0.240 0.000 2.401 187 C HA -0.187 4.252 4.460 -0.034 0.000 0.276 187 C C 2.923 177.850 174.990 -0.106 0.000 1.233 187 C CA 2.129 61.041 59.018 -0.176 0.000 1.753 187 C CB -1.698 25.868 27.740 -0.290 0.000 2.029 187 C HN 0.786 nan 8.230 nan 0.000 0.478 188 T N -0.442 114.022 114.554 -0.151 0.000 2.699 188 T HA -0.220 4.109 4.350 -0.034 0.000 0.268 188 T C 1.259 175.810 174.700 -0.248 0.000 1.036 188 T CA 2.139 64.104 62.100 -0.226 0.000 1.147 188 T CB -0.489 68.164 68.868 -0.359 0.000 0.862 188 T HN 0.714 nan 8.240 nan 0.000 0.446 189 H N -0.271 118.745 119.070 -0.090 0.000 2.497 189 H HA 0.266 4.801 4.556 -0.034 0.000 0.282 189 H C 1.733 176.995 175.328 -0.109 0.000 1.003 189 H CA 0.246 56.247 56.048 -0.079 0.000 1.307 189 H CB -0.082 29.638 29.762 -0.070 0.000 1.437 189 H HN 0.087 nan 8.280 nan 0.000 0.544 190 L N 0.660 121.827 121.223 -0.093 0.000 2.270 190 L HA -0.065 4.254 4.340 -0.034 0.000 0.210 190 L C 1.271 178.074 176.870 -0.112 0.000 1.104 190 L CA 1.236 55.911 54.840 -0.274 0.000 0.804 190 L CB -0.379 41.185 42.059 -0.825 0.000 0.937 190 L HN 0.240 nan 8.230 nan 0.000 0.450 191 D N -1.255 119.142 120.400 -0.005 0.000 2.117 191 D HA -0.177 4.442 4.640 -0.034 0.000 0.198 191 D C 1.929 178.258 176.300 0.049 0.000 0.982 191 D CA 1.684 55.727 54.000 0.073 0.000 0.828 191 D CB -0.096 40.733 40.800 0.048 0.000 0.967 191 D HN 0.230 nan 8.370 nan 0.000 0.464 192 T N 0.076 114.641 114.554 0.018 0.000 3.227 192 T HA -0.063 4.267 4.350 -0.034 0.000 0.257 192 T C 0.553 175.278 174.700 0.040 0.000 1.162 192 T CA -0.282 61.832 62.100 0.024 0.000 1.051 192 T CB -0.416 68.458 68.868 0.009 0.000 0.953 192 T HN -0.177 nan 8.240 nan 0.000 0.535 193 L N 3.690 124.945 121.223 0.053 0.000 2.433 193 L HA 0.336 4.655 4.340 -0.034 0.000 0.275 193 L C 0.334 177.252 176.870 0.080 0.000 1.128 193 L CA 0.577 55.462 54.840 0.074 0.000 0.875 193 L CB -0.303 41.817 42.059 0.102 0.000 1.171 193 L HN 0.643 nan 8.230 nan 0.000 0.463 194 K N 0.000 120.437 120.400 0.061 0.000 2.780 194 K HA 0.000 4.299 4.320 -0.034 0.000 0.191 194 K CA 0.000 56.315 56.287 0.047 0.000 0.838 194 K CB 0.000 32.524 32.500 0.040 0.000 1.064 194 K HN 0.000 nan 8.250 nan 0.000 0.543