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 3fok_1_A DATA FIRST_RESID 3 DATA SEQUENCE PPIISPESFE ALRRXRAAEP TXVAERFKQR RKRELLGEDG KLFIVAADHP DATA SEQUENCE ARGALAVGDN ETAXANRYEL LERXAIALSR PGVDGVLGTP DIIDDLAALG DATA SEQUENCE LLDDKIVVGS XNRGGLRGAS FEXDDRYTGY NVSSXVDRGV DFAKTLVRIN DATA SEQUENCE LSDAGTAPTL EATAHAVNEA AAAQLPIXLE PFXSNWVNGK VVNDLSTDAV DATA SEQUENCE IQSVAIAAGL GNDSSYTWXK LPVVEEXERV XESTTXPTLL LGGEGGXXPD DATA SEQUENCE ATFASWEHAL TLPGVRGLTV GRTLLYPQDG DVAAAVDTAA RLVHTDI 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.299 177.300 -0.002 0.000 1.155 3 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 3 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 4 P HA 0.200 nan 4.420 nan 0.000 0.269 4 P C 0.828 178.115 177.300 -0.022 0.000 1.209 4 P CA -0.415 62.686 63.100 0.002 0.000 0.776 4 P CB 1.406 33.117 31.700 0.019 0.000 0.876 5 I N 1.064 121.617 120.570 -0.029 0.000 2.500 5 I HA 0.001 4.171 4.170 0.000 0.000 0.252 5 I C 1.259 177.316 176.117 -0.101 0.000 1.142 5 I CA 0.803 62.072 61.300 -0.053 0.000 1.451 5 I CB -0.386 37.587 38.000 -0.046 0.000 1.093 5 I HN 0.312 nan 8.210 nan 0.000 0.430 6 I N 1.596 122.085 120.570 -0.136 0.000 2.359 6 I HA 0.110 4.280 4.170 0.000 0.000 0.284 6 I C 0.567 176.524 176.117 -0.266 0.000 1.018 6 I CA -0.446 60.670 61.300 -0.308 0.000 1.173 6 I CB 1.284 38.920 38.000 -0.608 0.000 1.326 6 I HN 0.014 nan 8.210 nan 0.000 0.462 7 S N 7.066 122.645 115.700 -0.202 0.000 2.576 7 S HA 0.277 4.747 4.470 0.000 0.000 0.276 7 S C -1.373 173.181 174.600 -0.077 0.000 1.339 7 S CA -1.027 57.114 58.200 -0.099 0.000 1.039 7 S CB 0.816 63.976 63.200 -0.067 0.000 0.902 7 S HN 0.481 nan 8.310 nan 0.000 0.516 8 P HA -0.116 nan 4.420 nan 0.000 0.223 8 P C 0.679 178.037 177.300 0.096 0.000 1.144 8 P CA 1.136 64.320 63.100 0.139 0.000 0.783 8 P CB 0.059 31.812 31.700 0.088 0.000 0.771 9 E N -0.363 119.853 120.200 0.026 0.000 2.158 9 E HA -0.049 4.301 4.350 0.000 0.000 0.191 9 E C 2.267 178.872 176.600 0.009 0.000 0.982 9 E CA 0.979 57.390 56.400 0.019 0.000 0.823 9 E CB -0.417 29.282 29.700 -0.002 0.000 0.766 9 E HN 0.165 nan 8.360 nan 0.000 0.468 10 S N -0.036 115.628 115.700 -0.060 0.000 2.406 10 S HA -0.055 4.415 4.470 0.000 0.000 0.228 10 S C 1.354 175.937 174.600 -0.028 0.000 1.020 10 S CA 0.571 58.709 58.200 -0.102 0.000 0.965 10 S CB -0.143 62.919 63.200 -0.231 0.000 0.798 10 S HN 0.177 nan 8.310 nan 0.000 0.488 11 F N 1.875 121.865 119.950 0.066 0.000 2.234 11 F HA 0.029 4.556 4.527 0.000 0.000 0.299 11 F C 2.391 178.251 175.800 0.100 0.000 1.087 11 F CA 0.782 58.855 58.000 0.122 0.000 1.340 11 F CB -0.712 38.393 39.000 0.174 0.000 1.031 11 F HN 0.148 nan 8.300 nan 0.000 0.500 12 E N 0.494 120.836 120.200 0.237 0.000 2.106 12 E HA -0.134 4.216 4.350 0.000 0.000 0.192 12 E C 2.196 178.865 176.600 0.115 0.000 0.984 12 E CA 1.338 57.824 56.400 0.143 0.000 0.806 12 E CB -0.371 29.381 29.700 0.086 0.000 0.750 12 E HN 0.207 nan 8.360 nan 0.000 0.458 13 A N 0.415 123.293 122.820 0.096 0.000 1.898 13 A HA -0.087 4.233 4.320 0.000 0.000 0.216 13 A C 2.162 179.796 177.584 0.083 0.000 1.181 13 A CA 1.404 53.481 52.037 0.067 0.000 0.620 13 A CB -0.769 18.253 19.000 0.037 0.000 0.819 13 A HN 0.386 nan 8.150 nan 0.000 0.442 14 L N -0.018 121.278 121.223 0.122 0.000 1.994 14 L HA -0.139 4.201 4.340 0.000 0.000 0.208 14 L C 2.401 179.345 176.870 0.123 0.000 1.071 14 L CA 2.098 57.017 54.840 0.131 0.000 0.745 14 L CB -0.728 41.457 42.059 0.210 0.000 0.892 14 L HN 0.338 nan 8.230 nan 0.000 0.431 15 R N -0.538 120.056 120.500 0.156 0.000 2.083 15 R HA -0.143 4.197 4.340 0.000 0.000 0.237 15 R C 1.515 177.864 176.300 0.083 0.000 1.137 15 R CA 1.104 57.276 56.100 0.120 0.000 0.951 15 R CB -0.413 29.972 30.300 0.142 0.000 0.851 15 R HN 0.386 nan 8.270 nan 0.000 0.434 19 A N 1.096 123.936 122.820 0.034 0.000 1.840 19 A HA 0.168 4.488 4.320 0.000 0.000 0.214 19 A C 2.000 179.599 177.584 0.025 0.000 1.198 19 A CA 1.934 53.988 52.037 0.028 0.000 0.608 19 A CB -0.454 18.564 19.000 0.031 0.000 0.839 19 A HN 0.329 nan 8.150 nan 0.000 0.443 20 A N -1.455 121.380 122.820 0.026 0.000 2.085 20 A HA 0.261 4.581 4.320 0.000 0.000 0.208 20 A C 0.992 178.589 177.584 0.022 0.000 1.191 20 A CA 0.437 52.488 52.037 0.022 0.000 0.799 20 A CB 0.142 19.155 19.000 0.021 0.000 0.877 20 A HN 0.472 nan 8.150 nan 0.000 0.473 21 E N 0.400 120.615 120.200 0.025 0.000 3.659 21 E HA 0.128 4.478 4.350 0.000 0.000 0.217 21 E C -1.824 174.793 176.600 0.029 0.000 1.141 21 E CA -1.467 54.949 56.400 0.025 0.000 1.340 21 E CB 0.767 30.483 29.700 0.026 0.000 1.295 21 E HN 0.419 nan 8.360 nan 0.000 0.434 22 P HA -0.176 nan 4.420 nan 0.000 0.218 22 P C 0.862 178.182 177.300 0.034 0.000 1.148 22 P CA 1.083 64.201 63.100 0.030 0.000 0.822 22 P CB -0.151 31.563 31.700 0.023 0.000 0.784 26 A N 0.182 123.081 122.820 0.132 0.000 1.933 26 A HA -0.219 4.101 4.320 0.000 0.000 0.218 26 A C 1.876 179.542 177.584 0.136 0.000 1.175 26 A CA 2.476 54.588 52.037 0.126 0.000 0.628 26 A CB -0.362 18.665 19.000 0.044 0.000 0.814 26 A HN 0.700 nan 8.150 nan 0.000 0.444 27 E N -0.422 119.836 120.200 0.097 0.000 2.051 27 E HA -0.190 4.160 4.350 0.000 0.000 0.192 27 E C 2.270 178.928 176.600 0.097 0.000 0.991 27 E CA 1.123 57.571 56.400 0.079 0.000 0.799 27 E CB -0.082 29.649 29.700 0.052 0.000 0.748 27 E HN 0.560 nan 8.360 nan 0.000 0.449 28 R N -0.718 119.839 120.500 0.096 0.000 2.152 28 R HA -0.118 4.222 4.340 0.000 0.000 0.232 28 R C 2.144 178.505 176.300 0.102 0.000 1.117 28 R CA 1.033 57.175 56.100 0.070 0.000 0.981 28 R CB -0.239 30.082 30.300 0.036 0.000 0.870 28 R HN 0.213 nan 8.270 nan 0.000 0.451 29 F N 1.649 121.609 119.950 0.017 0.000 2.146 29 F HA -0.121 4.406 4.527 0.000 0.000 0.298 29 F C 1.666 177.474 175.800 0.013 0.000 1.096 29 F CA 1.507 59.519 58.000 0.020 0.000 1.275 29 F CB 0.091 39.110 39.000 0.032 0.000 1.008 29 F HN -0.180 nan 8.300 nan 0.000 0.480 30 K N -0.594 119.982 120.400 0.294 0.000 2.296 30 K HA -0.072 4.248 4.320 0.000 0.000 0.200 30 K C 1.699 178.364 176.600 0.109 0.000 1.048 30 K CA 0.750 57.138 56.287 0.168 0.000 0.966 30 K CB -0.156 32.397 32.500 0.088 0.000 0.754 30 K HN 0.363 nan 8.250 nan 0.000 0.466 31 Q N 0.792 120.646 119.800 0.090 0.000 2.444 31 Q HA 0.016 4.356 4.340 0.000 0.000 0.206 31 Q C 0.213 176.235 176.000 0.037 0.000 0.948 31 Q CA -0.070 55.763 55.803 0.051 0.000 0.946 31 Q CB 0.268 29.028 28.738 0.037 0.000 1.027 31 Q HN 0.145 nan 8.270 nan 0.000 0.513 32 R N 1.657 122.187 120.500 0.050 0.000 2.585 32 R HA 0.002 4.342 4.340 0.000 0.000 0.275 32 R C -0.506 175.805 176.300 0.019 0.000 1.018 32 R CA -0.005 56.105 56.100 0.015 0.000 1.072 32 R CB 0.521 30.827 30.300 0.010 0.000 0.953 32 R HN -0.011 nan 8.270 nan 0.000 0.419 33 R N 4.359 124.858 120.500 -0.001 0.000 2.296 33 R HA 0.073 4.413 4.340 0.000 0.000 0.323 33 R C -0.201 176.101 176.300 0.004 0.000 1.067 33 R CA 0.112 56.213 56.100 0.002 0.000 0.946 33 R CB 0.783 31.079 30.300 -0.007 0.000 0.991 33 R HN 0.552 nan 8.270 nan 0.000 0.448 34 K N 3.015 123.423 120.400 0.014 0.000 2.090 34 K HA 0.396 4.716 4.320 0.000 0.000 0.249 34 K C 0.309 176.916 176.600 0.012 0.000 0.995 34 K CA -0.643 55.654 56.287 0.017 0.000 0.914 34 K CB 1.277 33.792 32.500 0.025 0.000 1.057 34 K HN 0.570 nan 8.250 nan 0.000 0.462 35 R N -0.369 120.139 120.500 0.013 0.000 2.855 35 R HA 0.361 4.701 4.340 0.000 0.000 0.266 35 R C -0.844 175.469 176.300 0.022 0.000 1.034 35 R CA -1.116 54.993 56.100 0.015 0.000 0.944 35 R CB 0.739 31.046 30.300 0.011 0.000 1.219 35 R HN 0.274 nan 8.270 nan 0.000 0.474 36 E N 0.940 121.157 120.200 0.027 0.000 2.404 36 E HA -0.023 4.327 4.350 0.000 0.000 0.261 36 E C 0.648 177.276 176.600 0.046 0.000 1.074 36 E CA -0.086 56.336 56.400 0.036 0.000 0.917 36 E CB 1.060 30.785 29.700 0.041 0.000 0.965 36 E HN 0.566 nan 8.360 nan 0.000 0.433 37 L N 1.945 123.198 121.223 0.049 0.000 1.976 37 L HA -0.085 4.255 4.340 0.000 0.000 0.209 37 L C 0.698 177.631 176.870 0.106 0.000 1.071 37 L CA 1.325 56.202 54.840 0.063 0.000 0.746 37 L CB 0.083 42.167 42.059 0.041 0.000 0.890 37 L HN 0.356 nan 8.230 nan 0.000 0.432 38 L N -0.301 120.995 121.223 0.123 0.000 2.289 38 L HA 0.360 4.700 4.340 0.000 0.000 0.285 38 L C 0.682 177.624 176.870 0.119 0.000 1.049 38 L CA -0.548 54.382 54.840 0.149 0.000 0.804 38 L CB 1.335 43.495 42.059 0.169 0.000 1.195 38 L HN 0.058 nan 8.230 nan 0.000 0.428 39 G N 1.278 110.163 108.800 0.142 0.000 2.489 39 G HA2 0.132 4.092 3.960 0.000 0.000 0.271 39 G HA3 0.132 4.092 3.960 0.000 0.000 0.271 39 G C 0.488 175.451 174.900 0.105 0.000 1.427 39 G CA -0.181 44.991 45.100 0.119 0.000 1.057 39 G HN 0.693 nan 8.290 nan 0.000 0.532 40 E N 0.179 120.435 120.200 0.093 0.000 2.110 40 E HA -0.078 4.272 4.350 0.000 0.000 0.193 40 E C 1.969 178.615 176.600 0.077 0.000 0.988 40 E CA 1.452 57.896 56.400 0.074 0.000 0.804 40 E CB 0.028 29.765 29.700 0.061 0.000 0.745 40 E HN 0.606 nan 8.360 nan 0.000 0.458 41 D N -0.952 119.512 120.400 0.107 0.000 2.340 41 D HA 0.041 4.681 4.640 0.000 0.000 0.220 41 D C 1.201 177.534 176.300 0.056 0.000 1.039 41 D CA 0.710 54.757 54.000 0.077 0.000 0.866 41 D CB -0.124 40.731 40.800 0.092 0.000 0.913 41 D HN 0.201 nan 8.370 nan 0.000 0.523 42 G N 0.345 109.196 108.800 0.085 0.000 2.180 42 G HA2 -0.342 3.618 3.960 0.000 0.000 0.263 42 G HA3 -0.342 3.618 3.960 0.000 0.000 0.263 42 G C 0.261 175.216 174.900 0.091 0.000 0.989 42 G CA 0.735 45.887 45.100 0.088 0.000 0.692 42 G HN 0.442 nan 8.290 nan 0.000 0.526 43 K N -1.086 119.344 120.400 0.049 0.000 2.123 43 K HA 0.884 5.204 4.320 0.000 0.000 0.248 43 K C -0.341 176.318 176.600 0.098 0.000 0.969 43 K CA -0.871 55.401 56.287 -0.025 0.000 0.882 43 K CB 1.557 33.873 32.500 -0.306 0.000 1.080 43 K HN 0.178 nan 8.250 nan 0.000 0.441 44 L N 1.882 123.182 121.223 0.128 0.000 2.431 44 L HA 0.560 4.900 4.340 0.000 0.000 0.266 44 L C -1.895 175.137 176.870 0.270 0.000 0.978 44 L CA -0.551 54.424 54.840 0.226 0.000 0.822 44 L CB 1.534 43.697 42.059 0.174 0.000 1.310 44 L HN 0.515 nan 8.230 nan 0.000 0.409 45 F N 6.269 126.299 119.950 0.132 0.000 2.553 45 F HA 0.688 5.215 4.527 0.000 0.000 0.335 45 F C -1.378 174.437 175.800 0.026 0.000 1.148 45 F CA -1.320 56.727 58.000 0.078 0.000 0.963 45 F CB 0.934 40.029 39.000 0.159 0.000 1.217 45 F HN 0.277 nan 8.300 nan 0.000 0.441 46 I N 6.402 126.918 120.570 -0.091 0.000 2.509 46 I HA 0.434 4.604 4.170 0.000 0.000 0.293 46 I C -0.918 175.024 176.117 -0.293 0.000 1.020 46 I CA -1.235 59.896 61.300 -0.281 0.000 1.088 46 I CB 2.233 40.114 38.000 -0.197 0.000 1.267 46 I HN 0.219 nan 8.210 nan 0.000 0.430 47 V N 5.043 124.760 119.914 -0.329 0.000 2.407 47 V HA 0.596 4.716 4.120 0.000 0.000 0.278 47 V C 0.455 176.510 176.094 -0.065 0.000 1.037 47 V CA -0.550 61.646 62.300 -0.174 0.000 0.900 47 V CB 1.225 32.937 31.823 -0.185 0.000 0.983 47 V HN 0.810 nan 8.190 nan 0.000 0.459 48 A N 3.800 126.634 122.820 0.022 0.000 2.306 48 A HA 0.861 5.181 4.320 0.000 0.000 0.314 48 A C 0.430 178.134 177.584 0.201 0.000 1.164 48 A CA 0.018 52.096 52.037 0.069 0.000 0.822 48 A CB 1.305 20.341 19.000 0.059 0.000 1.130 48 A HN 1.596 nan 8.150 nan 0.000 0.496 49 A N 2.192 125.110 122.820 0.163 0.000 2.958 49 A HA 0.426 4.746 4.320 0.000 0.000 0.214 49 A C -0.003 177.693 177.584 0.187 0.000 0.902 49 A CA 0.282 52.476 52.037 0.261 0.000 1.136 49 A CB 0.001 19.098 19.000 0.161 0.000 1.250 49 A HN 0.756 nan 8.150 nan 0.000 0.497 50 D N -1.398 119.018 120.400 0.027 0.000 2.368 50 D HA 0.054 4.694 4.640 0.000 0.000 0.218 50 D C 0.730 176.980 176.300 -0.082 0.000 1.112 50 D CA 0.148 54.123 54.000 -0.043 0.000 0.834 50 D CB -0.470 40.278 40.800 -0.087 0.000 0.953 50 D HN 0.527 nan 8.370 nan 0.000 0.505 51 H N 1.016 120.094 119.070 0.014 0.000 2.326 51 H HA 0.045 4.601 4.556 0.000 0.000 0.301 51 H C -0.753 174.568 175.328 -0.011 0.000 1.081 51 H CA 1.295 57.343 56.048 -0.001 0.000 1.334 51 H CB -1.793 27.966 29.762 -0.005 0.000 1.385 51 H HN 0.247 nan 8.280 nan 0.000 0.504 52 P HA -0.228 nan 4.420 nan 0.000 0.215 52 P C 1.466 178.785 177.300 0.032 0.000 1.163 52 P CA 2.227 65.361 63.100 0.058 0.000 0.894 52 P CB -0.180 31.549 31.700 0.047 0.000 0.791 53 A N -0.706 122.128 122.820 0.024 0.000 2.131 53 A HA -0.203 4.117 4.320 0.000 0.000 0.220 53 A C 2.204 179.792 177.584 0.006 0.000 1.158 53 A CA 1.332 53.374 52.037 0.007 0.000 0.665 53 A CB -1.102 17.896 19.000 -0.004 0.000 0.795 53 A HN 0.089 nan 8.150 nan 0.000 0.460 54 R N -1.142 119.362 120.500 0.007 0.000 2.359 54 R HA 0.242 4.582 4.340 0.000 0.000 0.231 54 R C 0.997 177.300 176.300 0.005 0.000 0.913 54 R CA 0.689 56.790 56.100 0.001 0.000 1.075 54 R CB -0.226 30.064 30.300 -0.016 0.000 1.087 54 R HN 0.661 nan 8.270 nan 0.000 0.515 55 G N -0.003 108.803 108.800 0.010 0.000 2.160 55 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 55 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 55 G C -0.164 174.732 174.900 -0.005 0.000 1.022 55 G CA 0.201 45.302 45.100 0.002 0.000 0.741 55 G HN 0.444 nan 8.290 nan 0.000 0.508 56 A N 0.275 123.101 122.820 0.010 0.000 2.536 56 A HA 0.717 5.037 4.320 0.000 0.000 0.329 56 A C 0.900 178.478 177.584 -0.011 0.000 1.321 56 A CA -0.481 51.558 52.037 0.004 0.000 0.804 56 A CB 0.317 19.337 19.000 0.032 0.000 1.126 56 A HN 0.451 nan 8.150 nan 0.000 0.480 57 L N 0.951 122.145 121.223 -0.050 0.000 2.607 57 L HA 0.239 4.579 4.340 0.000 0.000 0.228 57 L C 1.434 178.207 176.870 -0.161 0.000 1.123 57 L CA 0.743 55.524 54.840 -0.099 0.000 0.890 57 L CB -1.651 40.360 42.059 -0.080 0.000 1.103 57 L HN 0.686 nan 8.230 nan 0.000 0.468 58 A N -0.306 122.437 122.820 -0.128 0.000 2.332 58 A HA 0.473 4.793 4.320 0.000 0.000 0.258 58 A C 1.057 178.536 177.584 -0.175 0.000 1.087 58 A CA 0.016 51.970 52.037 -0.138 0.000 0.802 58 A CB 1.294 20.241 19.000 -0.088 0.000 1.042 58 A HN 0.009 nan 8.150 nan 0.000 0.489 59 V N 0.009 119.828 119.914 -0.159 0.000 3.180 59 V HA 0.367 4.487 4.120 0.000 0.000 0.246 59 V C 1.315 177.366 176.094 -0.070 0.000 1.545 59 V CA 0.740 62.960 62.300 -0.133 0.000 1.138 59 V CB 0.476 32.189 31.823 -0.183 0.000 0.978 59 V HN 1.411 nan 8.190 nan 0.000 0.437 60 G N -0.374 108.386 108.800 -0.066 0.000 4.378 60 G HA2 0.054 4.014 3.960 0.000 0.000 0.191 60 G HA3 0.054 4.014 3.960 0.000 0.000 0.191 60 G C -0.565 174.311 174.900 -0.040 0.000 0.748 60 G CA 0.449 45.526 45.100 -0.039 0.000 0.826 60 G HN 0.329 nan 8.290 nan 0.000 0.464 61 D N 0.858 121.223 120.400 -0.058 0.000 2.425 61 D HA 0.344 4.984 4.640 0.000 0.000 0.240 61 D C 0.490 176.745 176.300 -0.075 0.000 1.080 61 D CA -0.546 53.421 54.000 -0.056 0.000 0.836 61 D CB 0.988 41.755 40.800 -0.054 0.000 1.125 61 D HN -0.089 nan 8.370 nan 0.000 0.525 62 N N 3.319 121.985 118.700 -0.057 0.000 2.038 62 N HA -0.172 4.568 4.740 0.000 0.000 0.192 62 N C 1.512 176.983 175.510 -0.064 0.000 1.080 62 N CA 1.447 54.462 53.050 -0.058 0.000 0.867 62 N CB -0.269 38.194 38.487 -0.040 0.000 1.055 62 N HN 0.714 nan 8.380 nan 0.000 0.430 63 E N 0.591 120.764 120.200 -0.046 0.000 2.017 63 E HA -0.207 4.143 4.350 0.000 0.000 0.220 63 E C 1.435 178.004 176.600 -0.052 0.000 1.032 63 E CA 1.653 58.029 56.400 -0.040 0.000 0.888 63 E CB -1.461 28.224 29.700 -0.025 0.000 0.801 63 E HN 0.479 nan 8.360 nan 0.000 0.503 64 T N 0.705 115.233 114.554 -0.043 0.000 2.575 64 T HA 0.295 4.645 4.350 0.000 0.000 0.380 64 T C 0.714 175.351 174.700 -0.104 0.000 1.057 64 T CA 1.440 63.515 62.100 -0.043 0.000 1.062 64 T CB -0.497 68.361 68.868 -0.017 0.000 1.089 64 T HN 1.225 nan 8.240 nan 0.000 0.529 68 N N 0.298 119.023 118.700 0.042 0.000 2.439 68 N HA 0.329 5.069 4.740 0.000 0.000 0.243 68 N C 0.837 176.381 175.510 0.057 0.000 1.088 68 N CA -0.295 52.796 53.050 0.068 0.000 0.940 68 N CB 0.728 39.271 38.487 0.094 0.000 1.180 68 N HN 0.299 nan 8.380 nan 0.000 0.505 69 R N 3.372 123.858 120.500 -0.022 0.000 2.120 69 R HA -0.130 4.210 4.340 0.000 0.000 0.234 69 R C 0.637 176.817 176.300 -0.200 0.000 1.123 69 R CA 1.798 57.822 56.100 -0.128 0.000 0.975 69 R CB -0.460 29.691 30.300 -0.249 0.000 0.866 69 R HN 0.682 nan 8.270 nan 0.000 0.446 70 Y N 0.510 120.723 120.300 -0.145 0.000 2.242 70 Y HA -0.085 4.465 4.550 0.000 0.000 0.291 70 Y C 2.061 177.938 175.900 -0.039 0.000 1.137 70 Y CA 1.810 59.738 58.100 -0.286 0.000 1.181 70 Y CB -0.050 38.127 38.460 -0.473 0.000 0.989 70 Y HN 0.224 nan 8.280 nan 0.000 0.527 71 E N -0.118 120.173 120.200 0.152 0.000 2.152 71 E HA -0.162 4.188 4.350 0.000 0.000 0.192 71 E C 2.172 178.836 176.600 0.107 0.000 0.983 71 E CA 0.687 57.171 56.400 0.139 0.000 0.818 71 E CB -0.272 29.510 29.700 0.137 0.000 0.758 71 E HN 0.431 nan 8.360 nan 0.000 0.467 72 L N 1.073 122.369 121.223 0.122 0.000 2.012 72 L HA -0.208 4.132 4.340 0.000 0.000 0.210 72 L C 2.317 179.228 176.870 0.069 0.000 1.073 72 L CA 1.199 56.111 54.840 0.120 0.000 0.748 72 L CB -0.132 42.011 42.059 0.141 0.000 0.891 72 L HN 0.200 nan 8.230 nan 0.000 0.431 73 L N -0.671 120.608 121.223 0.093 0.000 2.083 73 L HA -0.211 4.129 4.340 0.000 0.000 0.209 73 L C 2.705 179.658 176.870 0.139 0.000 1.083 73 L CA 0.971 55.889 54.840 0.130 0.000 0.752 73 L CB -0.603 41.593 42.059 0.228 0.000 0.899 73 L HN 0.300 nan 8.230 nan 0.000 0.433 74 E N 0.636 120.946 120.200 0.184 0.000 2.031 74 E HA -0.099 4.251 4.350 0.000 0.000 0.193 74 E C 1.205 177.824 176.600 0.030 0.000 0.994 74 E CA 0.751 57.228 56.400 0.128 0.000 0.800 74 E CB 0.041 29.835 29.700 0.157 0.000 0.752 74 E HN 0.416 nan 8.360 nan 0.000 0.447 78 I N 1.181 121.738 120.570 -0.022 0.000 2.142 78 I HA -0.225 3.945 4.170 0.000 0.000 0.240 78 I C 2.960 179.069 176.117 -0.014 0.000 1.078 78 I CA 1.544 62.834 61.300 -0.017 0.000 1.343 78 I CB -0.340 37.652 38.000 -0.014 0.000 1.046 78 I HN 0.431 nan 8.210 nan 0.000 0.405 79 A N 1.039 123.847 122.820 -0.020 0.000 1.892 79 A HA -0.201 4.119 4.320 0.000 0.000 0.218 79 A C 2.281 179.838 177.584 -0.045 0.000 1.188 79 A CA 1.609 53.635 52.037 -0.018 0.000 0.631 79 A CB -1.020 17.958 19.000 -0.037 0.000 0.822 79 A HN 0.424 nan 8.150 nan 0.000 0.447 80 L N 0.533 121.719 121.223 -0.063 0.000 2.275 80 L HA -0.142 4.198 4.340 0.000 0.000 0.215 80 L C 2.772 179.611 176.870 -0.051 0.000 1.119 80 L CA 1.362 56.157 54.840 -0.074 0.000 0.790 80 L CB -0.380 41.634 42.059 -0.075 0.000 0.919 80 L HN 0.647 nan 8.230 nan 0.000 0.443 81 S N -1.350 114.330 115.700 -0.034 0.000 2.470 81 S HA 0.039 4.509 4.470 0.000 0.000 0.225 81 S C 1.075 175.669 174.600 -0.010 0.000 1.006 81 S CA -0.255 57.930 58.200 -0.025 0.000 0.934 81 S CB -0.024 63.162 63.200 -0.022 0.000 0.778 81 S HN 0.176 nan 8.310 nan 0.000 0.517 82 R N 3.377 123.880 120.500 0.005 0.000 2.491 82 R HA 0.372 4.712 4.340 0.000 0.000 0.283 82 R C -2.620 173.700 176.300 0.033 0.000 1.072 82 R CA -2.494 53.625 56.100 0.030 0.000 1.048 82 R CB -0.845 29.495 30.300 0.067 0.000 0.983 82 R HN 0.333 nan 8.270 nan 0.000 0.450 83 P HA 0.033 nan 4.420 nan 0.000 0.268 83 P C 0.566 177.896 177.300 0.051 0.000 1.205 83 P CA 0.411 63.521 63.100 0.016 0.000 0.771 83 P CB 0.770 32.475 31.700 0.009 0.000 0.858 84 G N 1.550 110.354 108.800 0.007 0.000 2.259 84 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 84 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 84 G C 0.035 175.060 174.900 0.210 0.000 1.001 84 G CA 0.048 45.181 45.100 0.055 0.000 0.627 84 G HN 0.738 nan 8.290 nan 0.000 0.501 85 V N -0.459 119.523 119.914 0.114 0.000 2.389 85 V HA 0.595 4.715 4.120 0.000 0.000 0.264 85 V C 0.880 176.908 176.094 -0.110 0.000 1.049 85 V CA 0.223 62.466 62.300 -0.095 0.000 0.932 85 V CB 1.236 32.909 31.823 -0.250 0.000 1.011 85 V HN 0.165 nan 8.190 nan 0.000 0.475 86 D N 4.123 124.479 120.400 -0.073 0.000 2.234 86 D HA 0.236 4.876 4.640 0.000 0.000 0.205 86 D C 0.923 177.175 176.300 -0.080 0.000 0.962 86 D CA 1.675 55.650 54.000 -0.041 0.000 0.855 86 D CB 0.927 41.762 40.800 0.057 0.000 0.951 86 D HN 0.898 nan 8.370 nan 0.000 0.500 87 G N -0.440 108.271 108.800 -0.148 0.000 2.427 87 G HA2 0.384 4.344 3.960 0.000 0.000 0.306 87 G HA3 0.384 4.344 3.960 0.000 0.000 0.306 87 G C -2.034 172.762 174.900 -0.173 0.000 1.280 87 G CA -0.270 44.749 45.100 -0.134 0.000 0.837 87 G HN 0.067 nan 8.290 nan 0.000 0.482 88 V N -0.517 119.321 119.914 -0.127 0.000 2.925 88 V HA 0.836 4.956 4.120 0.000 0.000 0.311 88 V C -1.591 174.451 176.094 -0.086 0.000 1.104 88 V CA -0.886 61.347 62.300 -0.110 0.000 0.954 88 V CB 1.855 33.631 31.823 -0.078 0.000 1.022 88 V HN 1.336 nan 8.190 nan 0.000 0.427 89 L N 5.928 127.106 121.223 -0.074 0.000 2.325 89 L HA 1.065 5.405 4.340 0.000 0.000 0.281 89 L C -0.102 176.766 176.870 -0.004 0.000 1.004 89 L CA 0.758 55.560 54.840 -0.062 0.000 0.823 89 L CB 1.039 43.035 42.059 -0.105 0.000 1.236 89 L HN 0.985 nan 8.230 nan 0.000 0.415 90 G N 1.607 110.435 108.800 0.047 0.000 2.649 90 G HA2 0.470 4.430 3.960 0.000 0.000 0.290 90 G HA3 0.470 4.430 3.960 0.000 0.000 0.290 90 G C -1.162 173.849 174.900 0.186 0.000 1.426 90 G CA -0.083 45.072 45.100 0.092 0.000 0.794 90 G HN 0.724 nan 8.290 nan 0.000 0.483 91 T N -0.716 113.916 114.554 0.131 0.000 2.849 91 T HA 0.449 4.799 4.350 0.000 0.000 0.284 91 T C -1.190 173.545 174.700 0.058 0.000 1.004 91 T CA -1.128 61.030 62.100 0.097 0.000 1.021 91 T CB 1.405 70.278 68.868 0.009 0.000 1.013 91 T HN 0.090 nan 8.240 nan 0.000 0.527 92 P HA -0.126 nan 4.420 nan 0.000 0.216 92 P C 1.270 178.532 177.300 -0.065 0.000 1.150 92 P CA 1.295 64.170 63.100 -0.375 0.000 0.843 92 P CB -0.034 31.257 31.700 -0.681 0.000 0.787 93 D N -0.936 119.429 120.400 -0.058 0.000 2.178 93 D HA -0.137 4.503 4.640 0.000 0.000 0.202 93 D C 1.728 178.037 176.300 0.015 0.000 0.974 93 D CA 1.110 55.100 54.000 -0.018 0.000 0.841 93 D CB -0.668 40.113 40.800 -0.031 0.000 0.953 93 D HN 0.116 nan 8.370 nan 0.000 0.478 94 I N 0.916 121.507 120.570 0.035 0.000 2.333 94 I HA -0.141 4.029 4.170 0.000 0.000 0.246 94 I C 2.545 178.701 176.117 0.065 0.000 1.106 94 I CA 0.364 61.691 61.300 0.046 0.000 1.411 94 I CB -0.520 37.514 38.000 0.057 0.000 1.082 94 I HN -0.001 nan 8.210 nan 0.000 0.420 95 I N 1.060 121.705 120.570 0.126 0.000 2.252 95 I HA -0.242 3.928 4.170 0.000 0.000 0.245 95 I C 2.218 178.399 176.117 0.106 0.000 1.102 95 I CA 1.384 62.772 61.300 0.146 0.000 1.385 95 I CB -1.304 36.904 38.000 0.347 0.000 1.064 95 I HN 0.210 nan 8.210 nan 0.000 0.414 96 D N 1.119 121.625 120.400 0.176 0.000 2.104 96 D HA -0.186 4.454 4.640 0.000 0.000 0.194 96 D C 1.754 178.088 176.300 0.057 0.000 0.994 96 D CA 1.287 55.384 54.000 0.162 0.000 0.830 96 D CB -0.230 40.660 40.800 0.151 0.000 0.959 96 D HN 0.306 nan 8.370 nan 0.000 0.452 97 D N 0.632 121.058 120.400 0.043 0.000 2.087 97 D HA -0.117 4.523 4.640 0.000 0.000 0.192 97 D C 2.453 178.757 176.300 0.008 0.000 0.993 97 D CA 0.484 54.505 54.000 0.035 0.000 0.828 97 D CB -0.537 40.285 40.800 0.037 0.000 0.968 97 D HN 0.206 nan 8.370 nan 0.000 0.448 98 L N 0.692 121.908 121.223 -0.012 0.000 2.081 98 L HA -0.220 4.120 4.340 0.000 0.000 0.212 98 L C 2.522 179.322 176.870 -0.116 0.000 1.080 98 L CA 1.242 56.050 54.840 -0.053 0.000 0.754 98 L CB -0.396 41.629 42.059 -0.058 0.000 0.893 98 L HN -0.003 nan 8.230 nan 0.000 0.433 99 A N -0.232 122.480 122.820 -0.179 0.000 1.897 99 A HA -0.083 4.237 4.320 0.000 0.000 0.215 99 A C 2.543 180.043 177.584 -0.140 0.000 1.181 99 A CA 1.449 53.309 52.037 -0.296 0.000 0.620 99 A CB -0.643 17.995 19.000 -0.604 0.000 0.821 99 A HN 0.379 nan 8.150 nan 0.000 0.443 100 A N -0.507 122.279 122.820 -0.057 0.000 1.933 100 A HA -0.023 4.297 4.320 0.000 0.000 0.218 100 A C 1.774 179.343 177.584 -0.024 0.000 1.175 100 A CA 1.587 53.618 52.037 -0.010 0.000 0.628 100 A CB -0.453 18.563 19.000 0.027 0.000 0.814 100 A HN 0.372 nan 8.150 nan 0.000 0.444 101 L N -0.825 120.376 121.223 -0.037 0.000 2.551 101 L HA 0.107 4.447 4.340 0.000 0.000 0.228 101 L C 1.791 178.619 176.870 -0.070 0.000 1.153 101 L CA 1.175 55.981 54.840 -0.057 0.000 0.851 101 L CB -1.770 40.246 42.059 -0.072 0.000 0.959 101 L HN 0.703 nan 8.230 nan 0.000 0.451 102 G N -0.238 108.517 108.800 -0.076 0.000 2.198 102 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 102 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 102 G C 0.760 175.609 174.900 -0.084 0.000 1.042 102 G CA 0.463 45.516 45.100 -0.078 0.000 0.791 102 G HN 0.419 nan 8.290 nan 0.000 0.502 103 L N -1.099 120.066 121.223 -0.096 0.000 2.700 103 L HA 0.351 4.691 4.340 0.000 0.000 0.234 103 L C 1.279 178.089 176.870 -0.100 0.000 1.156 103 L CA -0.183 54.604 54.840 -0.089 0.000 0.946 103 L CB 0.208 42.219 42.059 -0.080 0.000 1.216 103 L HN 0.154 nan 8.230 nan 0.000 0.493 104 L N -0.603 120.544 121.223 -0.126 0.000 3.017 104 L HA 0.268 4.608 4.340 0.000 0.000 0.255 104 L C 0.036 176.844 176.870 -0.104 0.000 1.247 104 L CA 0.117 54.875 54.840 -0.137 0.000 1.038 104 L CB -0.210 41.714 42.059 -0.224 0.000 1.380 104 L HN 0.013 nan 8.230 nan 0.000 0.548 105 D N 0.785 121.138 120.400 -0.078 0.000 2.351 105 D HA 0.121 4.761 4.640 0.000 0.000 0.251 105 D C 0.232 176.507 176.300 -0.043 0.000 1.137 105 D CA 0.153 54.121 54.000 -0.052 0.000 0.879 105 D CB 1.139 41.913 40.800 -0.042 0.000 1.181 105 D HN 0.026 nan 8.370 nan 0.000 0.448 106 D N 0.969 121.352 120.400 -0.030 0.000 2.945 106 D HA -0.152 4.488 4.640 0.000 0.000 0.225 106 D C -0.191 176.091 176.300 -0.030 0.000 1.158 106 D CA 1.092 55.078 54.000 -0.023 0.000 0.805 106 D CB -0.241 40.545 40.800 -0.024 0.000 1.098 106 D HN 0.333 nan 8.370 nan 0.000 0.426 107 K N -0.109 120.269 120.400 -0.037 0.000 2.350 107 K HA 0.532 4.852 4.320 0.000 0.000 0.241 107 K C 0.358 176.941 176.600 -0.029 0.000 0.994 107 K CA -0.899 55.361 56.287 -0.045 0.000 0.839 107 K CB 1.793 34.252 32.500 -0.069 0.000 1.244 107 K HN -0.088 nan 8.250 nan 0.000 0.443 108 I N 2.305 122.857 120.570 -0.030 0.000 2.315 108 I HA 0.189 4.359 4.170 0.000 0.000 0.291 108 I C -0.117 175.986 176.117 -0.024 0.000 1.006 108 I CA -0.767 60.529 61.300 -0.007 0.000 1.265 108 I CB 1.129 39.132 38.000 0.006 0.000 1.387 108 I HN 0.123 nan 8.210 nan 0.000 0.475 109 V N 7.608 127.524 119.914 0.003 0.000 2.370 109 V HA 0.393 4.513 4.120 0.000 0.000 0.279 109 V C 0.144 176.231 176.094 -0.012 0.000 1.029 109 V CA -0.704 61.595 62.300 -0.002 0.000 0.870 109 V CB 1.846 33.701 31.823 0.053 0.000 0.984 109 V HN 0.405 nan 8.190 nan 0.000 0.451 110 V N 3.821 123.703 119.914 -0.054 0.000 2.417 110 V HA 0.733 4.853 4.120 0.000 0.000 0.291 110 V C 0.716 176.752 176.094 -0.095 0.000 1.024 110 V CA -0.369 61.883 62.300 -0.080 0.000 0.861 110 V CB 1.692 33.399 31.823 -0.194 0.000 0.985 110 V HN 0.944 nan 8.190 nan 0.000 0.436 111 G N 2.248 110.948 108.800 -0.167 0.000 2.335 111 G HA2 0.499 4.459 3.960 0.000 0.000 0.316 111 G HA3 0.499 4.459 3.960 0.000 0.000 0.316 111 G C -0.108 174.822 174.900 0.050 0.000 1.129 111 G CA -0.196 44.792 45.100 -0.186 0.000 0.899 111 G HN 0.697 nan 8.290 nan 0.000 0.448 115 R N 1.239 121.656 120.500 -0.139 0.000 2.549 115 R HA 0.351 4.691 4.340 0.000 0.000 0.361 115 R C 1.604 177.898 176.300 -0.010 0.000 0.969 115 R CA 0.357 56.418 56.100 -0.065 0.000 1.158 115 R CB 0.078 30.353 30.300 -0.040 0.000 1.456 115 R HN 0.831 nan 8.270 nan 0.000 0.540 116 G N 0.106 108.904 108.800 -0.003 0.000 2.442 116 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 116 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 116 G C 0.896 175.906 174.900 0.184 0.000 1.141 116 G CA 0.805 45.956 45.100 0.085 0.000 0.763 116 G HN 0.347 nan 8.290 nan 0.000 0.554 117 G N 0.755 109.621 108.800 0.110 0.000 2.924 117 G HA2 0.409 4.369 3.960 0.000 0.000 0.273 117 G HA3 0.409 4.369 3.960 0.000 0.000 0.273 117 G C 0.247 175.154 174.900 0.011 0.000 0.734 117 G CA -0.601 44.558 45.100 0.098 0.000 2.065 117 G HN 0.353 nan 8.290 nan 0.000 0.580 118 L N 0.685 121.922 121.223 0.024 0.000 2.514 118 L HA 0.104 4.444 4.340 0.000 0.000 0.280 118 L C 1.512 178.310 176.870 -0.120 0.000 1.223 118 L CA -0.305 54.510 54.840 -0.040 0.000 0.864 118 L CB 0.496 42.552 42.059 -0.005 0.000 1.118 118 L HN 0.401 nan 8.230 nan 0.000 0.494 119 R N 2.039 122.491 120.500 -0.080 0.000 2.484 119 R HA 0.116 4.456 4.340 0.000 0.000 0.293 119 R C 0.986 177.229 176.300 -0.095 0.000 1.023 119 R CA 0.970 57.018 56.100 -0.086 0.000 1.037 119 R CB 0.145 30.410 30.300 -0.058 0.000 0.951 119 R HN 0.915 nan 8.270 nan 0.000 0.418 120 G N 2.049 110.796 108.800 -0.089 0.000 2.179 120 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 120 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 120 G C 0.026 174.864 174.900 -0.103 0.000 0.977 120 G CA 0.160 45.225 45.100 -0.059 0.000 0.641 120 G HN 0.913 nan 8.290 nan 0.000 0.533 121 A N 0.399 123.074 122.820 -0.242 0.000 2.340 121 A HA 0.762 5.082 4.320 0.000 0.000 0.268 121 A C 1.679 179.088 177.584 -0.292 0.000 1.100 121 A CA 1.079 52.800 52.037 -0.526 0.000 0.803 121 A CB 0.652 18.840 19.000 -1.354 0.000 1.043 121 A HN 1.583 nan 8.150 nan 0.000 0.488 122 S N 0.651 116.209 115.700 -0.237 0.000 2.474 122 S HA -0.113 4.357 4.470 0.000 0.000 0.235 122 S C 0.720 175.384 174.600 0.107 0.000 0.997 122 S CA 1.442 59.619 58.200 -0.038 0.000 0.949 122 S CB -0.586 62.605 63.200 -0.016 0.000 0.766 122 S HN 1.174 nan 8.310 nan 0.000 0.517 123 F N 2.082 122.122 119.950 0.149 0.000 2.684 123 F HA 0.520 5.047 4.527 0.000 0.000 0.298 123 F C 0.335 176.221 175.800 0.143 0.000 1.120 123 F CA -1.631 56.453 58.000 0.141 0.000 1.332 123 F CB -0.855 38.192 39.000 0.078 0.000 0.986 123 F HN 0.265 nan 8.300 nan 0.000 0.524 127 D N 1.789 122.257 120.400 0.113 0.000 2.541 127 D HA 0.097 4.737 4.640 0.000 0.000 0.231 127 D C 0.309 176.632 176.300 0.039 0.000 1.163 127 D CA 0.052 54.089 54.000 0.061 0.000 1.077 127 D CB 0.098 40.902 40.800 0.007 0.000 1.110 127 D HN 0.335 nan 8.370 nan 0.000 0.499 128 R N 1.136 121.681 120.500 0.075 0.000 2.694 128 R HA 0.064 4.404 4.340 0.000 0.000 0.268 128 R C 0.011 176.332 176.300 0.036 0.000 1.061 128 R CA -0.116 56.053 56.100 0.115 0.000 1.133 128 R CB 0.493 30.847 30.300 0.091 0.000 1.020 128 R HN 0.310 nan 8.270 nan 0.000 0.475 129 Y N 1.018 121.338 120.300 0.033 0.000 2.585 129 Y HA 0.015 4.565 4.550 0.000 0.000 0.354 129 Y C 1.329 177.246 175.900 0.028 0.000 1.024 129 Y CA 0.105 58.227 58.100 0.037 0.000 1.321 129 Y CB 0.629 39.114 38.460 0.042 0.000 1.151 129 Y HN 0.683 nan 8.280 nan 0.000 0.525 130 T N -2.016 112.560 114.554 0.037 0.000 3.044 130 T HA 0.339 4.689 4.350 0.000 0.000 0.260 130 T C 1.055 175.757 174.700 0.004 0.000 1.019 130 T CA 0.288 62.404 62.100 0.026 0.000 0.921 130 T CB 0.334 69.204 68.868 0.004 0.000 1.053 130 T HN 0.634 nan 8.240 nan 0.000 0.533 131 G N 0.210 109.016 108.800 0.009 0.000 3.434 131 G HA2 0.507 4.468 3.960 0.000 0.000 0.197 131 G HA3 0.507 4.468 3.960 0.000 0.000 0.197 131 G C -0.952 173.952 174.900 0.007 0.000 1.559 131 G CA -0.900 44.183 45.100 -0.028 0.000 0.852 131 G HN 0.267 nan 8.290 nan 0.000 0.682 132 Y N 1.920 122.243 120.300 0.038 0.000 2.480 132 Y HA 0.268 4.818 4.550 0.000 0.000 0.338 132 Y C 0.710 176.654 175.900 0.075 0.000 1.220 132 Y CA 0.192 58.318 58.100 0.043 0.000 1.430 132 Y CB 0.668 39.151 38.460 0.039 0.000 1.311 132 Y HN 0.579 nan 8.280 nan 0.000 0.575 133 N N -1.341 117.515 118.700 0.260 0.000 2.380 133 N HA 0.294 5.034 4.740 0.000 0.000 0.290 133 N C -0.054 175.527 175.510 0.118 0.000 1.236 133 N CA -0.836 52.314 53.050 0.168 0.000 0.780 133 N CB 0.765 39.318 38.487 0.110 0.000 1.438 133 N HN 0.259 nan 8.380 nan 0.000 0.491 134 V N 0.042 119.995 119.914 0.064 0.000 2.324 134 V HA -0.278 3.842 4.120 0.000 0.000 0.250 134 V C 2.433 178.528 176.094 0.000 0.000 1.060 134 V CA 2.529 64.838 62.300 0.015 0.000 1.042 134 V CB -0.938 30.878 31.823 -0.012 0.000 0.650 134 V HN 0.884 nan 8.190 nan 0.000 0.450 135 S N 0.432 116.136 115.700 0.007 0.000 2.359 135 S HA -0.167 4.303 4.470 0.000 0.000 0.223 135 S C 1.516 176.115 174.600 -0.002 0.000 1.039 135 S CA 1.651 59.848 58.200 -0.005 0.000 1.042 135 S CB -0.471 62.728 63.200 -0.001 0.000 0.915 135 S HN 0.847 nan 8.310 nan 0.000 0.439 139 D N 0.818 121.174 120.400 -0.074 0.000 2.117 139 D HA -0.214 4.426 4.640 0.000 0.000 0.197 139 D C 1.947 178.172 176.300 -0.125 0.000 0.987 139 D CA 1.977 55.930 54.000 -0.080 0.000 0.829 139 D CB 0.158 40.918 40.800 -0.067 0.000 0.961 139 D HN 0.257 nan 8.370 nan 0.000 0.460 140 R N -0.969 119.409 120.500 -0.204 0.000 2.153 140 R HA 0.219 4.559 4.340 0.000 0.000 0.218 140 R C 1.392 177.512 176.300 -0.299 0.000 1.072 140 R CA 1.141 56.992 56.100 -0.416 0.000 0.990 140 R CB 0.078 29.949 30.300 -0.715 0.000 0.889 140 R HN 0.276 nan 8.270 nan 0.000 0.452 141 G N -0.158 108.555 108.800 -0.146 0.000 2.134 141 G HA2 -0.231 3.729 3.960 0.000 0.000 0.209 141 G HA3 -0.231 3.729 3.960 0.000 0.000 0.209 141 G C 0.042 174.961 174.900 0.032 0.000 0.993 141 G CA 0.082 45.168 45.100 -0.022 0.000 0.669 141 G HN 0.464 nan 8.290 nan 0.000 0.519 142 V N -1.730 118.162 119.914 -0.037 0.000 2.843 142 V HA 0.574 4.694 4.120 0.000 0.000 0.305 142 V C 1.057 177.132 176.094 -0.032 0.000 1.065 142 V CA 1.107 63.399 62.300 -0.013 0.000 1.116 142 V CB 1.097 32.801 31.823 -0.198 0.000 0.968 142 V HN 0.183 nan 8.190 nan 0.000 0.487 143 D N 2.053 122.454 120.400 0.002 0.000 2.346 143 D HA 0.253 4.893 4.640 0.000 0.000 0.206 143 D C -0.327 175.956 176.300 -0.028 0.000 1.001 143 D CA 0.790 54.783 54.000 -0.011 0.000 0.871 143 D CB 0.174 40.987 40.800 0.022 0.000 0.943 143 D HN 0.492 nan 8.370 nan 0.000 0.518 144 F N 0.126 119.987 119.950 -0.147 0.000 2.619 144 F HA 0.620 5.147 4.527 0.000 0.000 0.308 144 F C -1.306 174.396 175.800 -0.162 0.000 1.097 144 F CA -1.620 56.276 58.000 -0.174 0.000 0.953 144 F CB 1.619 40.481 39.000 -0.230 0.000 1.287 144 F HN -0.200 nan 8.300 nan 0.000 0.446 145 A N 3.370 126.363 122.820 0.289 0.000 2.340 145 A HA 0.828 5.148 4.320 0.000 0.000 0.331 145 A C -1.352 176.330 177.584 0.164 0.000 1.140 145 A CA -0.658 51.462 52.037 0.139 0.000 0.801 145 A CB 1.555 20.614 19.000 0.098 0.000 1.234 145 A HN 0.688 nan 8.150 nan 0.000 0.469 146 K N 0.162 120.608 120.400 0.078 0.000 2.464 146 K HA 0.782 5.102 4.320 0.000 0.000 0.253 146 K C -1.095 175.536 176.600 0.052 0.000 0.933 146 K CA -0.053 56.257 56.287 0.038 0.000 0.801 146 K CB 1.868 34.333 32.500 -0.059 0.000 1.271 146 K HN 0.466 nan 8.250 nan 0.000 0.430 147 T N 2.979 117.565 114.554 0.054 0.000 2.903 147 T HA 0.401 4.751 4.350 0.000 0.000 0.299 147 T C -1.428 173.281 174.700 0.014 0.000 1.093 147 T CA -0.831 61.295 62.100 0.043 0.000 1.002 147 T CB 0.988 69.949 68.868 0.154 0.000 1.127 147 T HN 0.578 nan 8.240 nan 0.000 0.488 148 L N 3.140 124.350 121.223 -0.021 0.000 2.287 148 L HA 0.644 4.984 4.340 0.000 0.000 0.287 148 L C -1.129 175.764 176.870 0.038 0.000 1.022 148 L CA -0.688 54.160 54.840 0.012 0.000 0.814 148 L CB 0.932 42.985 42.059 -0.009 0.000 1.217 148 L HN 0.449 nan 8.230 nan 0.000 0.420 149 V N 5.701 125.656 119.914 0.069 0.000 2.266 149 V HA 0.383 4.503 4.120 0.000 0.000 0.266 149 V C 0.176 176.329 176.094 0.098 0.000 1.036 149 V CA -0.606 61.741 62.300 0.078 0.000 0.828 149 V CB 0.820 32.685 31.823 0.070 0.000 1.081 149 V HN 0.719 nan 8.190 nan 0.000 0.449 150 R N 3.485 124.044 120.500 0.097 0.000 2.265 150 R HA 0.600 4.940 4.340 0.000 0.000 0.314 150 R C -0.636 175.698 176.300 0.056 0.000 1.053 150 R CA -0.264 55.896 56.100 0.099 0.000 0.931 150 R CB 1.408 31.725 30.300 0.029 0.000 1.024 150 R HN 0.556 nan 8.270 nan 0.000 0.457 151 I N 2.813 123.420 120.570 0.061 0.000 2.337 151 I HA 0.158 4.328 4.170 0.000 0.000 0.285 151 I C -0.232 175.898 176.117 0.022 0.000 1.041 151 I CA -0.263 61.063 61.300 0.043 0.000 1.199 151 I CB 1.185 39.214 38.000 0.048 0.000 1.370 151 I HN 0.553 nan 8.210 nan 0.000 0.470 152 N N 6.197 124.905 118.700 0.013 0.000 2.546 152 N HA 0.325 5.065 4.740 0.000 0.000 0.238 152 N C 1.011 176.552 175.510 0.052 0.000 0.984 152 N CA -0.487 52.565 53.050 0.005 0.000 0.935 152 N CB 0.937 39.398 38.487 -0.042 0.000 1.122 152 N HN 0.611 nan 8.380 nan 0.000 0.510 153 L N 1.817 123.069 121.223 0.050 0.000 2.261 153 L HA -0.154 4.186 4.340 0.000 0.000 0.216 153 L C 1.957 178.872 176.870 0.075 0.000 1.114 153 L CA 0.984 55.858 54.840 0.057 0.000 0.777 153 L CB -0.365 41.722 42.059 0.047 0.000 0.910 153 L HN 0.609 nan 8.230 nan 0.000 0.440 154 S N -3.206 112.558 115.700 0.106 0.000 2.557 154 S HA 0.055 4.526 4.470 0.000 0.000 0.223 154 S C 0.393 175.090 174.600 0.162 0.000 0.969 154 S CA -0.528 57.747 58.200 0.125 0.000 0.927 154 S CB 0.051 63.337 63.200 0.142 0.000 0.806 154 S HN 0.229 nan 8.310 nan 0.000 0.489 155 D N 1.219 121.728 120.400 0.182 0.000 2.440 155 D HA 0.580 5.220 4.640 0.000 0.000 0.239 155 D C 0.955 177.341 176.300 0.143 0.000 1.084 155 D CA -0.212 53.918 54.000 0.217 0.000 0.843 155 D CB 1.794 42.815 40.800 0.368 0.000 1.097 155 D HN 0.126 nan 8.370 nan 0.000 0.531 156 A N 3.074 125.962 122.820 0.112 0.000 2.084 156 A HA -0.097 4.223 4.320 0.000 0.000 0.221 156 A C 1.965 179.603 177.584 0.090 0.000 1.161 156 A CA 1.808 53.895 52.037 0.084 0.000 0.653 156 A CB -0.486 18.552 19.000 0.064 0.000 0.802 156 A HN 0.635 nan 8.150 nan 0.000 0.457 157 G N -1.305 107.568 108.800 0.121 0.000 2.470 157 G HA2 -0.124 3.836 3.960 0.000 0.000 0.220 157 G HA3 -0.124 3.836 3.960 0.000 0.000 0.220 157 G C 1.436 176.396 174.900 0.101 0.000 1.121 157 G CA 1.494 46.667 45.100 0.123 0.000 0.766 157 G HN 0.444 nan 8.290 nan 0.000 0.553 158 T N 1.494 116.103 114.554 0.093 0.000 2.788 158 T HA 0.032 4.382 4.350 0.000 0.000 0.268 158 T C 2.820 177.555 174.700 0.058 0.000 1.044 158 T CA 1.290 63.433 62.100 0.072 0.000 1.139 158 T CB -0.298 68.608 68.868 0.063 0.000 0.867 158 T HN 0.393 nan 8.240 nan 0.000 0.454 159 A N 2.680 125.532 122.820 0.052 0.000 1.849 159 A HA -0.099 4.221 4.320 0.000 0.000 0.217 159 A C 0.465 178.062 177.584 0.023 0.000 1.202 159 A CA 1.674 53.731 52.037 0.035 0.000 0.629 159 A CB -1.698 17.322 19.000 0.033 0.000 0.834 159 A HN 0.422 nan 8.150 nan 0.000 0.447 160 P HA -0.098 nan 4.420 nan 0.000 0.222 160 P C 1.168 178.484 177.300 0.026 0.000 1.147 160 P CA 1.706 64.816 63.100 0.016 0.000 0.790 160 P CB -0.384 31.335 31.700 0.032 0.000 0.780 161 T N 0.409 115.001 114.554 0.063 0.000 2.857 161 T HA -0.002 4.348 4.350 0.000 0.000 0.266 161 T C 1.962 176.709 174.700 0.079 0.000 1.048 161 T CA 0.827 62.991 62.100 0.106 0.000 1.139 161 T CB -0.631 68.300 68.868 0.106 0.000 0.874 161 T HN 0.070 nan 8.240 nan 0.000 0.455 162 L N 0.725 121.971 121.223 0.038 0.000 2.017 162 L HA -0.081 4.259 4.340 0.000 0.000 0.208 162 L C 2.789 179.634 176.870 -0.041 0.000 1.073 162 L CA 1.496 56.346 54.840 0.018 0.000 0.745 162 L CB -0.466 41.602 42.059 0.016 0.000 0.894 162 L HN 0.318 nan 8.230 nan 0.000 0.432 163 E N 0.344 120.486 120.200 -0.097 0.000 2.072 163 E HA -0.222 4.128 4.350 0.000 0.000 0.191 163 E C 2.202 178.517 176.600 -0.476 0.000 0.985 163 E CA 1.148 57.395 56.400 -0.256 0.000 0.801 163 E CB 0.013 29.570 29.700 -0.237 0.000 0.750 163 E HN 0.437 nan 8.360 nan 0.000 0.452 164 A N 0.071 122.708 122.820 -0.305 0.000 1.969 164 A HA -0.127 4.193 4.320 0.000 0.000 0.218 164 A C 2.339 179.688 177.584 -0.390 0.000 1.169 164 A CA 1.793 53.608 52.037 -0.370 0.000 0.635 164 A CB -0.746 18.156 19.000 -0.163 0.000 0.810 164 A HN 0.312 nan 8.150 nan 0.000 0.445 165 T N 0.186 114.677 114.554 -0.106 0.000 2.821 165 T HA 0.026 4.376 4.350 0.000 0.000 0.267 165 T C 2.228 176.920 174.700 -0.013 0.000 1.046 165 T CA 1.370 63.490 62.100 0.032 0.000 1.139 165 T CB -0.372 68.581 68.868 0.140 0.000 0.871 165 T HN 0.579 nan 8.240 nan 0.000 0.454 166 A N 1.387 124.184 122.820 -0.039 0.000 1.902 166 A HA -0.186 4.134 4.320 0.000 0.000 0.217 166 A C 2.046 179.697 177.584 0.111 0.000 1.181 166 A CA 1.629 53.683 52.037 0.029 0.000 0.623 166 A CB -0.804 18.210 19.000 0.022 0.000 0.818 166 A HN 0.479 nan 8.150 nan 0.000 0.443 167 H N -0.141 118.874 119.070 -0.091 0.000 2.387 167 H HA 0.061 4.617 4.556 0.000 0.000 0.299 167 H C 2.478 177.732 175.328 -0.123 0.000 1.090 167 H CA 1.010 56.992 56.048 -0.109 0.000 1.332 167 H CB -0.774 28.902 29.762 -0.143 0.000 1.386 167 H HN 0.500 nan 8.280 nan 0.000 0.516 168 A N 0.456 123.243 122.820 -0.055 0.000 1.902 168 A HA -0.127 4.193 4.320 0.000 0.000 0.217 168 A C 2.734 180.332 177.584 0.023 0.000 1.181 168 A CA 1.781 53.784 52.037 -0.056 0.000 0.623 168 A CB -0.852 18.110 19.000 -0.063 0.000 0.818 168 A HN 0.246 nan 8.150 nan 0.000 0.443 169 V N 0.786 120.729 119.914 0.048 0.000 2.427 169 V HA -0.297 3.823 4.120 0.000 0.000 0.248 169 V C 2.158 178.276 176.094 0.040 0.000 1.051 169 V CA 2.127 64.466 62.300 0.065 0.000 1.048 169 V CB -1.231 30.640 31.823 0.081 0.000 0.666 169 V HN 0.636 nan 8.190 nan 0.000 0.456 170 N N 0.015 118.734 118.700 0.032 0.000 2.036 170 N HA -0.245 4.495 4.740 0.000 0.000 0.195 170 N C 1.868 177.363 175.510 -0.024 0.000 1.037 170 N CA 1.781 54.834 53.050 0.005 0.000 0.855 170 N CB -0.173 38.306 38.487 -0.014 0.000 1.033 170 N HN 0.599 nan 8.380 nan 0.000 0.423 171 E N 0.679 120.861 120.200 -0.030 0.000 2.077 171 E HA -0.151 4.199 4.350 0.000 0.000 0.193 171 E C 2.155 178.720 176.600 -0.059 0.000 0.989 171 E CA 0.934 57.306 56.400 -0.046 0.000 0.800 171 E CB -0.101 29.576 29.700 -0.038 0.000 0.746 171 E HN 0.385 nan 8.360 nan 0.000 0.452 172 A N 1.631 124.428 122.820 -0.039 0.000 1.877 172 A HA -0.140 4.181 4.320 0.000 0.000 0.216 172 A C 2.412 179.904 177.584 -0.155 0.000 1.186 172 A CA 1.804 53.801 52.037 -0.066 0.000 0.620 172 A CB -0.701 18.299 19.000 0.000 0.000 0.822 172 A HN 0.295 nan 8.150 nan 0.000 0.443 173 A N -0.141 122.620 122.820 -0.099 0.000 1.877 173 A HA 0.154 4.474 4.320 0.000 0.000 0.216 173 A C 2.505 179.949 177.584 -0.234 0.000 1.186 173 A CA 2.149 54.096 52.037 -0.149 0.000 0.620 173 A CB -1.092 17.928 19.000 0.032 0.000 0.822 173 A HN 1.148 nan 8.150 nan 0.000 0.443 174 A N -0.582 122.157 122.820 -0.134 0.000 2.019 174 A HA 0.208 4.528 4.320 0.000 0.000 0.219 174 A C 2.163 179.652 177.584 -0.158 0.000 1.164 174 A CA 1.873 53.839 52.037 -0.117 0.000 0.644 174 A CB -0.619 18.335 19.000 -0.077 0.000 0.805 174 A HN 1.125 nan 8.150 nan 0.000 0.449 175 A N -2.026 120.676 122.820 -0.196 0.000 2.308 175 A HA 0.338 4.658 4.320 0.000 0.000 0.217 175 A C 0.842 178.248 177.584 -0.296 0.000 1.216 175 A CA 0.613 52.536 52.037 -0.191 0.000 0.864 175 A CB -0.302 18.613 19.000 -0.142 0.000 0.902 175 A HN 0.523 nan 8.150 nan 0.000 0.499 176 Q N -1.920 117.557 119.800 -0.539 0.000 2.475 176 Q HA -0.205 4.135 4.340 0.000 0.000 0.280 176 Q C -0.563 175.034 176.000 -0.671 0.000 1.234 176 Q CA 0.640 55.851 55.803 -0.987 0.000 0.873 176 Q CB -1.720 26.750 28.738 -0.447 0.000 1.256 176 Q HN 0.550 nan 8.270 nan 0.000 0.475 177 L N 0.309 121.234 121.223 -0.495 0.000 2.280 177 L HA 0.496 4.836 4.340 0.000 0.000 0.287 177 L C -2.393 174.382 176.870 -0.158 0.000 1.023 177 L CA -1.846 52.847 54.840 -0.245 0.000 0.819 177 L CB 1.117 43.075 42.059 -0.169 0.000 1.212 177 L HN -0.236 nan 8.230 nan 0.000 0.420 178 P HA 0.145 nan 4.420 nan 0.000 0.264 178 P C -0.633 176.541 177.300 -0.209 0.000 1.183 178 P CA 0.471 63.392 63.100 -0.299 0.000 0.763 178 P CB 0.628 31.621 31.700 -1.178 0.000 0.807 182 E N 5.486 125.674 120.200 -0.020 0.000 2.070 182 E HA 0.385 4.735 4.350 0.000 0.000 0.261 182 E C -2.500 174.018 176.600 -0.137 0.000 0.926 182 E CA -1.611 54.727 56.400 -0.103 0.000 0.760 182 E CB 1.405 31.074 29.700 -0.051 0.000 1.133 182 E HN 0.208 nan 8.360 nan 0.000 0.420 183 P HA 0.402 nan 4.420 nan 0.000 0.282 183 P C -0.924 176.140 177.300 -0.394 0.000 1.259 183 P CA -0.362 62.630 63.100 -0.179 0.000 0.826 183 P CB 1.209 32.840 31.700 -0.115 0.000 1.064 187 N N -0.537 118.059 118.700 -0.174 0.000 2.357 187 N HA 0.572 5.312 4.740 0.000 0.000 0.284 187 N C -1.889 173.516 175.510 -0.175 0.000 1.236 187 N CA -0.669 52.312 53.050 -0.115 0.000 0.774 187 N CB 0.991 39.468 38.487 -0.018 0.000 1.534 187 N HN 0.595 nan 8.380 nan 0.000 0.478 188 W N 1.009 122.300 121.300 -0.013 0.000 2.335 188 W HA 0.538 5.199 4.660 0.000 0.000 0.306 188 W C -0.723 175.786 176.519 -0.017 0.000 1.216 188 W CA -0.467 56.867 57.345 -0.019 0.000 1.237 188 W CB 0.849 30.300 29.460 -0.014 0.000 1.243 188 W HN 0.013 nan 8.180 nan 0.000 0.493 189 V N 5.617 125.657 119.914 0.209 0.000 2.447 189 V HA 0.192 4.312 4.120 0.000 0.000 0.292 189 V C -0.286 175.876 176.094 0.114 0.000 1.021 189 V CA -1.303 61.069 62.300 0.120 0.000 0.850 189 V CB 1.218 33.071 31.823 0.049 0.000 1.005 189 V HN 0.725 nan 8.190 nan 0.000 0.426 190 N N 3.739 122.497 118.700 0.096 0.000 2.758 190 N HA -0.197 4.543 4.740 0.000 0.000 0.248 190 N C 1.155 176.719 175.510 0.090 0.000 1.076 190 N CA 1.383 54.474 53.050 0.067 0.000 0.696 190 N CB -1.126 37.387 38.487 0.044 0.000 0.979 190 N HN 1.609 nan 8.380 nan 0.000 0.550 191 G N -1.263 107.618 108.800 0.134 0.000 2.168 191 G HA2 -0.361 3.599 3.960 0.000 0.000 0.263 191 G HA3 -0.361 3.599 3.960 0.000 0.000 0.263 191 G C -0.016 175.084 174.900 0.333 0.000 0.977 191 G CA 1.166 46.352 45.100 0.145 0.000 0.659 191 G HN 0.595 nan 8.290 nan 0.000 0.533 192 K N -0.674 119.930 120.400 0.339 0.000 2.385 192 K HA 0.648 4.968 4.320 0.000 0.000 0.248 192 K C -0.355 176.253 176.600 0.014 0.000 0.955 192 K CA -1.042 55.370 56.287 0.209 0.000 0.816 192 K CB 2.922 35.460 32.500 0.063 0.000 1.250 192 K HN -0.000 nan 8.250 nan 0.000 0.434 193 V N 2.613 122.351 119.914 -0.293 0.000 2.432 193 V HA 0.194 4.314 4.120 0.000 0.000 0.271 193 V C -0.243 175.666 176.094 -0.307 0.000 1.046 193 V CA -0.597 61.380 62.300 -0.537 0.000 0.945 193 V CB 0.953 32.358 31.823 -0.698 0.000 0.992 193 V HN 0.553 nan 8.190 nan 0.000 0.471 194 V N 2.766 122.525 119.914 -0.259 0.000 2.487 194 V HA 0.645 4.765 4.120 0.000 0.000 0.298 194 V C -0.243 175.724 176.094 -0.212 0.000 1.028 194 V CA -1.051 61.131 62.300 -0.195 0.000 0.860 194 V CB 1.794 33.550 31.823 -0.113 0.000 0.991 194 V HN 0.699 nan 8.190 nan 0.000 0.427 195 N N 3.058 121.597 118.700 -0.268 0.000 2.520 195 N HA 0.184 4.924 4.740 0.000 0.000 0.273 195 N C -0.476 174.966 175.510 -0.114 0.000 1.155 195 N CA -0.016 52.866 53.050 -0.280 0.000 0.967 195 N CB 1.169 39.252 38.487 -0.673 0.000 1.092 195 N HN 0.894 nan 8.380 nan 0.000 0.457 196 D N 2.496 122.885 120.400 -0.019 0.000 2.365 196 D HA 0.090 4.730 4.640 0.000 0.000 0.237 196 D C 0.492 176.842 176.300 0.083 0.000 1.190 196 D CA -0.213 53.802 54.000 0.024 0.000 0.867 196 D CB 0.434 41.253 40.800 0.031 0.000 1.050 196 D HN 0.417 nan 8.370 nan 0.000 0.491 197 L N 2.835 124.099 121.223 0.069 0.000 2.653 197 L HA 0.050 4.390 4.340 0.000 0.000 0.232 197 L C 1.093 178.008 176.870 0.074 0.000 1.169 197 L CA -0.236 54.666 54.840 0.103 0.000 0.951 197 L CB -0.375 41.740 42.059 0.093 0.000 1.181 197 L HN 0.276 nan 8.230 nan 0.000 0.460 198 S N -1.985 113.749 115.700 0.056 0.000 2.576 198 S HA 0.074 4.544 4.470 0.000 0.000 0.276 198 S C 1.350 175.977 174.600 0.045 0.000 1.339 198 S CA -0.371 57.855 58.200 0.043 0.000 1.039 198 S CB 1.335 64.555 63.200 0.033 0.000 0.902 198 S HN 0.175 nan 8.310 nan 0.000 0.516 199 T N 1.932 116.509 114.554 0.038 0.000 2.624 199 T HA -0.171 4.179 4.350 0.000 0.000 0.268 199 T C 1.161 175.877 174.700 0.027 0.000 1.041 199 T CA 2.009 64.128 62.100 0.033 0.000 1.159 199 T CB -0.647 68.239 68.868 0.029 0.000 0.863 199 T HN 0.722 nan 8.240 nan 0.000 0.434 200 D N 0.985 121.400 120.400 0.025 0.000 2.178 200 D HA 0.012 4.652 4.640 0.000 0.000 0.201 200 D C 2.348 178.663 176.300 0.024 0.000 0.980 200 D CA 1.101 55.114 54.000 0.021 0.000 0.842 200 D CB -0.289 40.522 40.800 0.019 0.000 0.948 200 D HN 0.442 nan 8.370 nan 0.000 0.472 201 A N 0.702 123.541 122.820 0.033 0.000 1.898 201 A HA -0.103 4.217 4.320 0.000 0.000 0.216 201 A C 2.548 180.156 177.584 0.040 0.000 1.181 201 A CA 0.921 52.983 52.037 0.040 0.000 0.620 201 A CB -0.672 18.360 19.000 0.054 0.000 0.819 201 A HN 0.121 nan 8.150 nan 0.000 0.442 202 V N 0.359 120.296 119.914 0.038 0.000 2.343 202 V HA -0.284 3.836 4.120 0.000 0.000 0.247 202 V C 2.419 178.508 176.094 -0.009 0.000 1.051 202 V CA 2.058 64.364 62.300 0.011 0.000 1.036 202 V CB -0.715 31.112 31.823 0.007 0.000 0.654 202 V HN 0.566 nan 8.190 nan 0.000 0.451 203 I N -0.378 120.193 120.570 0.001 0.000 2.226 203 I HA -0.316 3.854 4.170 0.000 0.000 0.245 203 I C 2.676 178.792 176.117 -0.002 0.000 1.100 203 I CA 1.883 63.181 61.300 -0.003 0.000 1.374 203 I CB -0.370 37.632 38.000 0.003 0.000 1.057 203 I HN 0.387 nan 8.210 nan 0.000 0.413 204 Q N 0.663 120.467 119.800 0.007 0.000 2.124 204 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 204 Q C 2.337 178.342 176.000 0.008 0.000 0.977 204 Q CA 2.180 57.989 55.803 0.010 0.000 0.850 204 Q CB 0.024 28.773 28.738 0.018 0.000 0.901 204 Q HN 0.601 nan 8.270 nan 0.000 0.429 205 S N -1.039 114.664 115.700 0.006 0.000 2.402 205 S HA -0.088 4.382 4.470 0.000 0.000 0.229 205 S C 1.920 176.510 174.600 -0.016 0.000 1.021 205 S CA 1.152 59.352 58.200 0.000 0.000 0.974 205 S CB -0.462 62.734 63.200 -0.006 0.000 0.800 205 S HN 0.232 nan 8.310 nan 0.000 0.484 206 V N 2.543 122.441 119.914 -0.026 0.000 2.358 206 V HA -0.046 4.074 4.120 0.000 0.000 0.246 206 V C 3.169 179.256 176.094 -0.012 0.000 1.047 206 V CA 1.549 63.833 62.300 -0.028 0.000 1.035 206 V CB -1.491 30.312 31.823 -0.035 0.000 0.658 206 V HN 0.661 nan 8.190 nan 0.000 0.452 207 A N -0.199 122.617 122.820 -0.007 0.000 1.972 207 A HA -0.166 4.154 4.320 0.000 0.000 0.219 207 A C 2.174 179.761 177.584 0.005 0.000 1.169 207 A CA 1.870 53.907 52.037 -0.002 0.000 0.635 207 A CB -0.482 18.518 19.000 0.001 0.000 0.810 207 A HN 0.530 nan 8.150 nan 0.000 0.446 208 I N -0.731 119.844 120.570 0.008 0.000 2.235 208 I HA -0.172 3.998 4.170 0.000 0.000 0.241 208 I C 2.991 179.118 176.117 0.018 0.000 1.085 208 I CA 0.892 62.201 61.300 0.015 0.000 1.378 208 I CB -0.407 37.604 38.000 0.019 0.000 1.076 208 I HN 0.326 nan 8.210 nan 0.000 0.415 209 A N 0.950 123.780 122.820 0.015 0.000 1.908 209 A HA -0.210 4.110 4.320 0.000 0.000 0.218 209 A C 2.526 180.127 177.584 0.029 0.000 1.181 209 A CA 1.970 54.022 52.037 0.024 0.000 0.627 209 A CB -0.944 18.064 19.000 0.014 0.000 0.818 209 A HN 0.439 nan 8.150 nan 0.000 0.445 210 A N -0.687 122.144 122.820 0.018 0.000 1.978 210 A HA 0.071 4.391 4.320 0.000 0.000 0.220 210 A C 2.200 179.798 177.584 0.023 0.000 1.170 210 A CA 1.849 53.897 52.037 0.019 0.000 0.636 210 A CB -1.136 17.866 19.000 0.003 0.000 0.810 210 A HN 0.856 nan 8.150 nan 0.000 0.448 211 G N -1.108 107.705 108.800 0.022 0.000 2.920 211 G HA2 0.346 4.306 3.960 0.000 0.000 0.208 211 G HA3 0.346 4.306 3.960 0.000 0.000 0.208 211 G C 0.414 175.332 174.900 0.030 0.000 1.159 211 G CA -0.296 44.818 45.100 0.023 0.000 0.784 211 G HN 0.398 nan 8.290 nan 0.000 0.535 212 L N 1.093 122.338 121.223 0.037 0.000 2.290 212 L HA 0.585 4.925 4.340 0.000 0.000 0.284 212 L C 0.830 177.732 176.870 0.053 0.000 1.078 212 L CA 0.264 55.130 54.840 0.043 0.000 0.815 212 L CB 0.877 42.963 42.059 0.046 0.000 1.162 212 L HN 0.263 nan 8.230 nan 0.000 0.435 213 G N 2.621 111.454 108.800 0.055 0.000 2.515 213 G HA2 -0.193 3.767 3.960 0.000 0.000 0.686 213 G HA3 -0.193 3.767 3.960 0.000 0.000 0.686 213 G C -0.188 174.742 174.900 0.052 0.000 1.274 213 G CA -0.133 45.003 45.100 0.061 0.000 0.874 213 G HN 0.922 nan 8.290 nan 0.000 0.631 214 N N -0.592 118.135 118.700 0.046 0.000 2.270 214 N HA 0.287 5.027 4.740 0.000 0.000 0.198 214 N C -0.187 175.345 175.510 0.035 0.000 1.117 214 N CA 0.209 53.279 53.050 0.034 0.000 0.845 214 N CB 0.824 39.324 38.487 0.022 0.000 0.980 214 N HN 0.557 nan 8.380 nan 0.000 0.486 215 D N 0.056 120.485 120.400 0.049 0.000 2.419 215 D HA 0.078 4.718 4.640 0.000 0.000 0.219 215 D C -1.492 174.859 176.300 0.085 0.000 1.349 215 D CA -0.338 53.699 54.000 0.063 0.000 0.964 215 D CB 1.644 42.486 40.800 0.069 0.000 1.463 215 D HN -0.089 nan 8.370 nan 0.000 0.573 216 S N 1.584 117.326 115.700 0.070 0.000 2.460 216 S HA 0.166 4.636 4.470 0.000 0.000 0.211 216 S C 1.050 175.683 174.600 0.056 0.000 1.312 216 S CA -0.104 58.140 58.200 0.074 0.000 1.256 216 S CB -0.096 63.133 63.200 0.047 0.000 1.086 216 S HN 0.454 nan 8.310 nan 0.000 0.507 217 S N -0.148 115.606 115.700 0.090 0.000 2.539 217 S HA 0.242 4.712 4.470 0.000 0.000 0.221 217 S C 0.474 174.992 174.600 -0.138 0.000 0.987 217 S CA -0.136 58.056 58.200 -0.013 0.000 0.929 217 S CB -0.143 63.057 63.200 0.001 0.000 0.832 217 S HN 0.550 nan 8.310 nan 0.000 0.492 218 Y N 2.561 122.895 120.300 0.056 0.000 2.675 218 Y HA 0.338 4.888 4.550 0.000 0.000 0.248 218 Y C 0.869 176.893 175.900 0.207 0.000 1.161 218 Y CA -0.452 57.709 58.100 0.102 0.000 1.203 218 Y CB 0.825 39.311 38.460 0.043 0.000 1.262 218 Y HN 0.386 nan 8.280 nan 0.000 0.544 219 T N -2.087 112.629 114.554 0.270 0.000 2.837 219 T HA 0.407 4.757 4.350 0.000 0.000 0.285 219 T C -0.492 174.410 174.700 0.336 0.000 0.984 219 T CA -0.313 61.975 62.100 0.313 0.000 1.049 219 T CB 0.987 69.969 68.868 0.190 0.000 0.947 219 T HN 0.134 nan 8.240 nan 0.000 0.472 223 L N 4.134 125.282 121.223 -0.127 0.000 2.322 223 L HA 0.709 5.049 4.340 0.000 0.000 0.269 223 L C -2.169 174.626 176.870 -0.125 0.000 1.012 223 L CA -2.294 52.442 54.840 -0.173 0.000 0.815 223 L CB 1.782 43.769 42.059 -0.122 0.000 1.295 223 L HN 0.457 nan 8.230 nan 0.000 0.438 224 P HA 0.159 nan 4.420 nan 0.000 0.288 224 P C -0.752 176.575 177.300 0.045 0.000 1.267 224 P CA -0.412 62.705 63.100 0.028 0.000 0.815 224 P CB 1.779 33.572 31.700 0.155 0.000 0.989 225 V N 4.175 124.141 119.914 0.086 0.000 2.421 225 V HA 0.082 4.202 4.120 0.000 0.000 0.271 225 V C 0.919 177.088 176.094 0.126 0.000 1.031 225 V CA 0.388 62.761 62.300 0.122 0.000 1.032 225 V CB 0.413 32.377 31.823 0.234 0.000 1.009 225 V HN 0.322 nan 8.190 nan 0.000 0.477 226 V N 3.445 123.418 119.914 0.097 0.000 3.158 226 V HA 0.440 4.560 4.120 0.000 0.000 0.315 226 V C 0.054 176.195 176.094 0.080 0.000 1.148 226 V CA -1.074 61.278 62.300 0.087 0.000 1.042 226 V CB 2.291 34.159 31.823 0.074 0.000 1.101 226 V HN 0.816 nan 8.190 nan 0.000 0.448 227 E N 0.998 121.236 120.200 0.063 0.000 2.442 227 E HA 0.191 4.541 4.350 0.000 0.000 0.262 227 E C 0.102 176.734 176.600 0.053 0.000 1.004 227 E CA 0.882 57.313 56.400 0.052 0.000 0.928 227 E CB 0.030 29.753 29.700 0.037 0.000 0.937 227 E HN 0.584 nan 8.360 nan 0.000 0.446 231 R N 0.582 121.096 120.500 0.024 0.000 2.175 231 R HA 0.231 4.572 4.340 0.000 0.000 0.202 231 R C 0.780 177.084 176.300 0.007 0.000 1.018 231 R CA 0.526 56.635 56.100 0.015 0.000 1.029 231 R CB 0.578 30.891 30.300 0.022 0.000 0.959 231 R HN -0.055 nan 8.270 nan 0.000 0.480 235 S N 0.489 116.175 115.700 -0.023 0.000 2.425 235 S HA 0.014 4.484 4.470 0.000 0.000 0.225 235 S C 0.952 175.534 174.600 -0.029 0.000 1.024 235 S CA 1.354 59.541 58.200 -0.022 0.000 0.951 235 S CB 0.332 63.519 63.200 -0.022 0.000 0.796 235 S HN 0.446 nan 8.310 nan 0.000 0.498 236 T N -0.370 114.160 114.554 -0.039 0.000 2.841 236 T HA 0.619 4.969 4.350 0.000 0.000 0.296 236 T C -0.352 174.310 174.700 -0.064 0.000 1.166 236 T CA -0.860 61.210 62.100 -0.049 0.000 1.007 236 T CB 1.763 70.599 68.868 -0.053 0.000 1.253 236 T HN 0.144 nan 8.240 nan 0.000 0.511 240 T N 2.078 116.550 114.554 -0.137 0.000 2.863 240 T HA 0.713 5.063 4.350 0.000 0.000 0.285 240 T C -0.176 174.587 174.700 0.106 0.000 1.009 240 T CA -0.608 61.508 62.100 0.026 0.000 0.989 240 T CB 1.435 70.282 68.868 -0.036 0.000 1.004 240 T HN 0.274 nan 8.240 nan 0.000 0.455 241 L N 2.782 124.072 121.223 0.113 0.000 2.365 241 L HA 0.597 4.937 4.340 0.000 0.000 0.273 241 L C -0.688 176.154 176.870 -0.047 0.000 1.000 241 L CA -1.050 53.821 54.840 0.053 0.000 0.819 241 L CB 1.695 43.785 42.059 0.052 0.000 1.284 241 L HN 0.372 nan 8.230 nan 0.000 0.418 242 L N 3.622 124.777 121.223 -0.114 0.000 2.357 242 L HA 0.538 4.878 4.340 0.000 0.000 0.273 242 L C -0.500 176.214 176.870 -0.259 0.000 1.080 242 L CA -0.862 53.861 54.840 -0.196 0.000 0.803 242 L CB 1.381 43.274 42.059 -0.276 0.000 1.174 242 L HN 0.390 nan 8.230 nan 0.000 0.443 243 L N -0.132 120.962 121.223 -0.214 0.000 2.333 243 L HA 0.919 5.259 4.340 0.000 0.000 0.269 243 L C 0.061 176.843 176.870 -0.148 0.000 1.010 243 L CA -0.358 54.386 54.840 -0.160 0.000 0.818 243 L CB 1.605 43.645 42.059 -0.032 0.000 1.306 243 L HN 0.491 nan 8.230 nan 0.000 0.430 244 G N 0.656 109.417 108.800 -0.064 0.000 2.955 244 G HA2 0.534 4.494 3.960 0.000 0.000 0.336 244 G HA3 0.534 4.494 3.960 0.000 0.000 0.336 244 G C 0.314 175.340 174.900 0.209 0.000 1.264 244 G CA -0.032 45.191 45.100 0.206 0.000 1.096 244 G HN 1.059 nan 8.290 nan 0.000 0.486 245 G N 2.232 111.143 108.800 0.185 0.000 2.355 245 G HA2 0.052 4.012 3.960 0.000 0.000 0.175 245 G HA3 0.052 4.012 3.960 0.000 0.000 0.175 245 G C 1.490 176.453 174.900 0.104 0.000 1.624 245 G CA 0.881 46.066 45.100 0.142 0.000 1.021 245 G HN 0.584 nan 8.290 nan 0.000 0.465 246 E N 0.131 120.368 120.200 0.061 0.000 2.082 246 E HA -0.125 4.225 4.350 0.000 0.000 0.215 246 E C 1.688 178.303 176.600 0.025 0.000 1.048 246 E CA 2.704 59.119 56.400 0.026 0.000 0.869 246 E CB -1.014 28.691 29.700 0.007 0.000 0.773 246 E HN 1.401 nan 8.360 nan 0.000 0.466 247 G N 0.272 109.087 108.800 0.025 0.000 3.826 247 G HA2 0.185 4.145 3.960 0.000 0.000 0.194 247 G HA3 0.185 4.145 3.960 0.000 0.000 0.194 247 G C 0.710 175.586 174.900 -0.040 0.000 2.087 247 G CA 0.697 45.795 45.100 -0.003 0.000 1.230 247 G HN 1.241 nan 8.290 nan 0.000 0.393 252 D N 0.322 120.736 120.400 0.023 0.000 2.144 252 D HA -0.012 4.629 4.640 0.000 0.000 0.200 252 D C 1.727 178.027 176.300 -0.000 0.000 0.978 252 D CA 1.578 55.625 54.000 0.079 0.000 0.833 252 D CB -0.137 40.684 40.800 0.036 0.000 0.961 252 D HN 0.282 nan 8.370 nan 0.000 0.470 253 A N 0.744 123.529 122.820 -0.058 0.000 1.933 253 A HA -0.164 4.156 4.320 0.000 0.000 0.218 253 A C 2.380 179.865 177.584 -0.166 0.000 1.175 253 A CA 1.911 53.900 52.037 -0.080 0.000 0.628 253 A CB -0.844 18.116 19.000 -0.067 0.000 0.814 253 A HN 0.168 nan 8.150 nan 0.000 0.444 254 T N -0.454 113.916 114.554 -0.306 0.000 2.674 254 T HA -0.126 4.224 4.350 0.000 0.000 0.265 254 T C 1.519 175.652 174.700 -0.945 0.000 1.039 254 T CA 1.695 63.431 62.100 -0.606 0.000 1.150 254 T CB -0.461 67.935 68.868 -0.785 0.000 0.864 254 T HN 0.395 nan 8.240 nan 0.000 0.427 255 F N 1.685 121.210 119.950 -0.708 0.000 2.202 255 F HA 0.006 4.533 4.527 0.000 0.000 0.301 255 F C 2.600 178.253 175.800 -0.244 0.000 1.082 255 F CA 0.606 58.259 58.000 -0.579 0.000 1.313 255 F CB -0.907 37.900 39.000 -0.321 0.000 1.024 255 F HN 0.141 nan 8.300 nan 0.000 0.495 256 A N -0.175 122.645 122.820 -0.001 0.000 1.898 256 A HA -0.180 4.140 4.320 0.000 0.000 0.216 256 A C 2.379 180.015 177.584 0.087 0.000 1.181 256 A CA 1.945 54.010 52.037 0.047 0.000 0.620 256 A CB -1.163 17.847 19.000 0.017 0.000 0.819 256 A HN 0.401 nan 8.150 nan 0.000 0.442 257 S N -1.450 114.274 115.700 0.039 0.000 2.383 257 S HA -0.185 4.285 4.470 0.000 0.000 0.227 257 S C 1.744 176.536 174.600 0.319 0.000 1.026 257 S CA 1.185 59.477 58.200 0.154 0.000 0.981 257 S CB -0.649 62.620 63.200 0.115 0.000 0.818 257 S HN 0.655 nan 8.310 nan 0.000 0.472 258 W N 2.181 123.524 121.300 0.071 0.000 2.379 258 W HA 0.173 4.833 4.660 0.000 0.000 0.307 258 W C 2.601 179.151 176.519 0.052 0.000 1.200 258 W CA 0.272 57.648 57.345 0.052 0.000 1.297 258 W CB -1.308 28.184 29.460 0.053 0.000 1.140 258 W HN 0.518 nan 8.180 nan 0.000 0.507 259 E N -0.547 119.842 120.200 0.316 0.000 2.097 259 E HA -0.329 4.021 4.350 0.000 0.000 0.196 259 E C 2.116 178.806 176.600 0.150 0.000 1.000 259 E CA 2.010 58.524 56.400 0.190 0.000 0.804 259 E CB -0.294 29.496 29.700 0.150 0.000 0.740 259 E HN 0.318 nan 8.360 nan 0.000 0.454 260 H N -0.162 118.968 119.070 0.099 0.000 2.299 260 H HA 0.033 4.589 4.556 0.000 0.000 0.302 260 H C 1.782 177.147 175.328 0.063 0.000 1.078 260 H CA 2.222 58.310 56.048 0.067 0.000 1.323 260 H CB -0.481 29.316 29.762 0.058 0.000 1.381 260 H HN 0.204 nan 8.280 nan 0.000 0.498 261 A N 0.630 123.383 122.820 -0.112 0.000 1.940 261 A HA -0.119 4.201 4.320 0.000 0.000 0.219 261 A C 2.261 179.766 177.584 -0.132 0.000 1.176 261 A CA 1.514 53.456 52.037 -0.160 0.000 0.631 261 A CB -0.881 18.133 19.000 0.024 0.000 0.814 261 A HN 0.446 nan 8.150 nan 0.000 0.446 262 L N 0.516 121.708 121.223 -0.051 0.000 2.349 262 L HA -0.113 4.227 4.340 0.000 0.000 0.220 262 L C 2.636 179.463 176.870 -0.071 0.000 1.130 262 L CA 2.309 57.123 54.840 -0.043 0.000 0.791 262 L CB -0.879 41.182 42.059 0.004 0.000 0.918 262 L HN 0.683 nan 8.230 nan 0.000 0.444 263 T N -4.749 109.737 114.554 -0.113 0.000 3.065 263 T HA 0.104 4.454 4.350 0.000 0.000 0.252 263 T C 0.798 175.429 174.700 -0.114 0.000 1.099 263 T CA -0.409 61.632 62.100 -0.100 0.000 1.063 263 T CB -0.108 68.708 68.868 -0.086 0.000 0.948 263 T HN -0.106 nan 8.240 nan 0.000 0.506 264 L N 2.601 123.732 121.223 -0.153 0.000 2.467 264 L HA 0.376 4.716 4.340 0.000 0.000 0.270 264 L C -2.192 174.628 176.870 -0.084 0.000 1.205 264 L CA -2.284 52.483 54.840 -0.122 0.000 0.828 264 L CB -0.302 41.678 42.059 -0.133 0.000 1.101 264 L HN 0.038 nan 8.230 nan 0.000 0.479 265 P HA 0.208 nan 4.420 nan 0.000 0.263 265 P C 0.733 177.987 177.300 -0.076 0.000 1.195 265 P CA 0.945 64.007 63.100 -0.064 0.000 0.762 265 P CB 0.523 32.191 31.700 -0.053 0.000 0.799 266 G N 1.674 110.422 108.800 -0.087 0.000 2.241 266 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 266 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 266 G C 0.159 174.992 174.900 -0.111 0.000 0.998 266 G CA -0.097 44.934 45.100 -0.114 0.000 0.621 266 G HN 0.537 nan 8.290 nan 0.000 0.519 267 V N 2.251 122.117 119.914 -0.081 0.000 2.479 267 V HA 0.337 4.457 4.120 0.000 0.000 0.281 267 V C 1.477 177.548 176.094 -0.038 0.000 1.031 267 V CA 0.300 62.565 62.300 -0.059 0.000 1.038 267 V CB 1.324 33.111 31.823 -0.061 0.000 0.981 267 V HN 0.345 nan 8.190 nan 0.000 0.478 268 R N 2.991 123.498 120.500 0.010 0.000 2.397 268 R HA 0.409 4.749 4.340 0.000 0.000 0.241 268 R C 0.701 177.053 176.300 0.087 0.000 0.914 268 R CA 0.665 56.807 56.100 0.071 0.000 1.071 268 R CB 1.103 31.513 30.300 0.183 0.000 1.116 268 R HN 0.964 nan 8.270 nan 0.000 0.524 269 G N 0.238 109.065 108.800 0.045 0.000 2.373 269 G HA2 0.113 4.073 3.960 0.000 0.000 0.250 269 G HA3 0.113 4.073 3.960 0.000 0.000 0.250 269 G C -2.162 172.728 174.900 -0.016 0.000 1.304 269 G CA -0.828 44.283 45.100 0.019 0.000 0.948 269 G HN -0.035 nan 8.290 nan 0.000 0.474 270 L N 0.021 121.256 121.223 0.020 0.000 2.354 270 L HA 0.870 5.210 4.340 0.000 0.000 0.264 270 L C 0.099 177.009 176.870 0.066 0.000 1.008 270 L CA -0.539 54.281 54.840 -0.033 0.000 0.819 270 L CB 2.226 44.217 42.059 -0.113 0.000 1.339 270 L HN 0.654 nan 8.230 nan 0.000 0.420 271 T N 1.432 115.961 114.554 -0.043 0.000 3.296 271 T HA 0.454 4.804 4.350 0.000 0.000 0.333 271 T C -0.750 173.922 174.700 -0.047 0.000 1.280 271 T CA -0.231 61.839 62.100 -0.050 0.000 1.558 271 T CB 0.537 69.332 68.868 -0.122 0.000 0.929 271 T HN 0.149 nan 8.240 nan 0.000 0.596 272 V N 1.102 121.027 119.914 0.018 0.000 2.630 272 V HA 0.879 4.999 4.120 0.000 0.000 0.305 272 V C 0.944 177.115 176.094 0.128 0.000 1.046 272 V CA -0.192 62.131 62.300 0.040 0.000 0.934 272 V CB 1.969 33.787 31.823 -0.008 0.000 1.003 272 V HN 0.775 nan 8.190 nan 0.000 0.451 273 G N 2.322 111.225 108.800 0.173 0.000 2.443 273 G HA2 0.100 4.060 3.960 0.000 0.000 0.188 273 G HA3 0.100 4.060 3.960 0.000 0.000 0.188 273 G C 1.079 176.073 174.900 0.157 0.000 1.654 273 G CA -0.112 45.110 45.100 0.204 0.000 0.685 273 G HN 0.552 nan 8.290 nan 0.000 0.694 274 R N 0.558 121.100 120.500 0.070 0.000 2.159 274 R HA -0.104 4.236 4.340 0.000 0.000 0.252 274 R C 2.538 178.919 176.300 0.135 0.000 1.144 274 R CA 2.454 58.570 56.100 0.026 0.000 0.961 274 R CB -1.288 28.988 30.300 -0.041 0.000 0.877 274 R HN 0.367 nan 8.270 nan 0.000 0.444 275 T N 0.695 115.344 114.554 0.159 0.000 2.857 275 T HA 0.049 4.399 4.350 0.000 0.000 0.266 275 T C 1.705 176.517 174.700 0.187 0.000 1.048 275 T CA 1.051 63.248 62.100 0.161 0.000 1.139 275 T CB -0.056 68.927 68.868 0.190 0.000 0.874 275 T HN 0.104 nan 8.240 nan 0.000 0.455 276 L N -0.012 121.352 121.223 0.235 0.000 2.131 276 L HA 0.219 4.559 4.340 0.000 0.000 0.206 276 L C 0.546 177.497 176.870 0.135 0.000 1.087 276 L CA 0.595 55.580 54.840 0.243 0.000 0.767 276 L CB -0.295 41.953 42.059 0.314 0.000 0.917 276 L HN 0.155 nan 8.230 nan 0.000 0.441 277 L N -0.971 120.306 121.223 0.089 0.000 2.325 277 L HA 0.263 4.603 4.340 0.000 0.000 0.279 277 L C -0.661 176.198 176.870 -0.018 0.000 1.054 277 L CA -0.852 53.923 54.840 -0.108 0.000 0.804 277 L CB 0.623 42.585 42.059 -0.162 0.000 1.200 277 L HN 0.052 nan 8.230 nan 0.000 0.436 278 Y N 0.270 120.592 120.300 0.037 0.000 3.178 278 Y HA -0.188 4.362 4.550 0.000 0.000 0.200 278 Y C -2.286 173.632 175.900 0.029 0.000 1.427 278 Y CA -0.821 57.293 58.100 0.022 0.000 1.250 278 Y CB -2.326 36.132 38.460 -0.004 0.000 1.421 278 Y HN 0.460 nan 8.280 nan 0.000 0.506 279 P HA 0.042 nan 4.420 nan 0.000 0.274 279 P C 1.060 178.415 177.300 0.092 0.000 1.260 279 P CA -0.155 63.010 63.100 0.109 0.000 0.793 279 P CB 0.692 32.453 31.700 0.102 0.000 1.048 280 Q N -0.060 119.780 119.800 0.066 0.000 2.181 280 Q HA -0.171 4.169 4.340 0.000 0.000 0.205 280 Q C 0.431 176.460 176.000 0.048 0.000 0.980 280 Q CA 1.507 57.339 55.803 0.048 0.000 0.862 280 Q CB -0.124 28.632 28.738 0.029 0.000 0.905 280 Q HN 0.544 nan 8.270 nan 0.000 0.429 281 D N -2.293 118.138 120.400 0.052 0.000 2.595 281 D HA 0.262 4.902 4.640 0.000 0.000 0.268 281 D C 0.023 176.352 176.300 0.048 0.000 1.181 281 D CA -0.494 53.533 54.000 0.044 0.000 1.085 281 D CB 0.065 40.889 40.800 0.040 0.000 1.186 281 D HN 0.013 nan 8.370 nan 0.000 0.621 282 G N -0.712 108.111 108.800 0.039 0.000 4.403 282 G HA2 0.325 4.285 3.960 0.000 0.000 0.297 282 G HA3 0.325 4.285 3.960 0.000 0.000 0.297 282 G C -0.719 174.198 174.900 0.029 0.000 1.325 282 G CA -0.379 44.742 45.100 0.035 0.000 1.378 282 G HN 0.398 nan 8.290 nan 0.000 0.595 283 D N 1.615 122.036 120.400 0.034 0.000 2.527 283 D HA 0.079 4.719 4.640 0.000 0.000 0.242 283 D C 1.236 177.560 176.300 0.040 0.000 1.285 283 D CA -0.391 53.628 54.000 0.031 0.000 0.886 283 D CB 1.451 42.270 40.800 0.030 0.000 1.402 283 D HN -0.012 nan 8.370 nan 0.000 0.528 284 V N 1.830 121.758 119.914 0.025 0.000 2.295 284 V HA -0.196 3.924 4.120 0.000 0.000 0.246 284 V C 2.632 178.756 176.094 0.050 0.000 1.049 284 V CA 2.239 64.556 62.300 0.027 0.000 1.024 284 V CB -0.481 31.330 31.823 -0.020 0.000 0.648 284 V HN 0.572 nan 8.190 nan 0.000 0.447 285 A N -0.009 122.831 122.820 0.034 0.000 1.940 285 A HA -0.158 4.162 4.320 0.000 0.000 0.219 285 A C 2.397 180.010 177.584 0.048 0.000 1.176 285 A CA 2.266 54.326 52.037 0.039 0.000 0.631 285 A CB -0.707 18.307 19.000 0.023 0.000 0.814 285 A HN 0.579 nan 8.150 nan 0.000 0.446 286 A N -0.296 122.548 122.820 0.040 0.000 1.872 286 A HA 0.245 4.565 4.320 0.000 0.000 0.214 286 A C 2.529 180.137 177.584 0.041 0.000 1.187 286 A CA 1.904 53.957 52.037 0.026 0.000 0.614 286 A CB -1.064 17.946 19.000 0.017 0.000 0.826 286 A HN 1.036 nan 8.150 nan 0.000 0.442 287 A N -0.401 122.480 122.820 0.100 0.000 1.877 287 A HA -0.038 4.282 4.320 0.000 0.000 0.216 287 A C 2.203 179.930 177.584 0.238 0.000 1.186 287 A CA 1.906 54.066 52.037 0.204 0.000 0.620 287 A CB -1.034 18.119 19.000 0.254 0.000 0.822 287 A HN 0.435 nan 8.150 nan 0.000 0.443 288 V N 0.674 120.718 119.914 0.217 0.000 2.407 288 V HA -0.239 3.881 4.120 0.000 0.000 0.248 288 V C 2.097 178.331 176.094 0.233 0.000 1.055 288 V CA 2.194 64.671 62.300 0.295 0.000 1.049 288 V CB -0.803 31.164 31.823 0.240 0.000 0.662 288 V HN 0.502 nan 8.190 nan 0.000 0.455 289 D N -0.048 120.422 120.400 0.118 0.000 2.117 289 D HA -0.120 4.520 4.640 0.000 0.000 0.198 289 D C 2.277 178.567 176.300 -0.016 0.000 0.982 289 D CA 1.812 55.847 54.000 0.058 0.000 0.828 289 D CB -0.323 40.489 40.800 0.021 0.000 0.967 289 D HN 0.401 nan 8.370 nan 0.000 0.464 290 T N 1.284 115.778 114.554 -0.099 0.000 2.607 290 T HA -0.195 4.155 4.350 0.000 0.000 0.267 290 T C 2.066 176.655 174.700 -0.185 0.000 1.049 290 T CA 2.003 63.930 62.100 -0.289 0.000 1.162 290 T CB -0.457 67.960 68.868 -0.751 0.000 0.863 290 T HN 0.203 nan 8.240 nan 0.000 0.424 291 A N 1.537 124.352 122.820 -0.008 0.000 1.883 291 A HA 0.039 4.359 4.320 0.000 0.000 0.217 291 A C 2.673 180.051 177.584 -0.344 0.000 1.186 291 A CA 2.224 54.277 52.037 0.027 0.000 0.624 291 A CB -1.295 17.793 19.000 0.146 0.000 0.822 291 A HN 0.546 nan 8.150 nan 0.000 0.444 292 A N -0.129 122.527 122.820 -0.275 0.000 1.865 292 A HA -0.207 4.113 4.320 0.000 0.000 0.217 292 A C 2.164 179.733 177.584 -0.026 0.000 1.191 292 A CA 1.687 53.646 52.037 -0.130 0.000 0.623 292 A CB -0.498 18.612 19.000 0.183 0.000 0.826 292 A HN 0.554 nan 8.150 nan 0.000 0.444 293 R N -1.234 119.254 120.500 -0.020 0.000 2.339 293 R HA 0.094 4.434 4.340 0.000 0.000 0.199 293 R C 1.285 177.573 176.300 -0.021 0.000 1.018 293 R CA 0.278 56.376 56.100 -0.002 0.000 1.036 293 R CB -0.170 30.119 30.300 -0.018 0.000 0.899 293 R HN 0.392 nan 8.270 nan 0.000 0.473 294 L N -0.845 120.349 121.223 -0.048 0.000 2.298 294 L HA 0.030 4.370 4.340 0.000 0.000 0.209 294 L C 1.749 178.592 176.870 -0.045 0.000 1.084 294 L CA 1.087 55.915 54.840 -0.020 0.000 0.816 294 L CB 0.405 42.491 42.059 0.044 0.000 0.967 294 L HN -0.118 nan 8.230 nan 0.000 0.460 295 V N -1.632 118.220 119.914 -0.104 0.000 2.374 295 V HA -0.057 4.063 4.120 0.000 0.000 0.241 295 V C 0.214 176.168 176.094 -0.233 0.000 1.034 295 V CA 0.585 62.786 62.300 -0.164 0.000 1.037 295 V CB -0.436 31.272 31.823 -0.191 0.000 0.682 295 V HN 0.335 nan 8.190 nan 0.000 0.463 296 H N 0.598 119.668 119.070 -0.000 0.000 2.700 296 H HA 0.275 4.831 4.556 0.000 0.000 0.269 296 H C 1.043 176.379 175.328 0.013 0.000 1.222 296 H CA 0.175 56.239 56.048 0.026 0.000 1.254 296 H CB 0.663 30.458 29.762 0.054 0.000 1.413 296 H HN 0.284 nan 8.280 nan 0.000 0.507 297 T N -0.880 113.711 114.554 0.061 0.000 3.650 297 T HA -0.099 4.251 4.350 0.000 0.000 0.254 297 T C 0.362 175.095 174.700 0.055 0.000 1.130 297 T CA -0.154 61.971 62.100 0.042 0.000 0.984 297 T CB -0.504 68.374 68.868 0.016 0.000 1.039 297 T HN 0.622 nan 8.240 nan 0.000 0.586 298 D N 1.334 121.788 120.400 0.089 0.000 2.713 298 D HA -0.153 4.488 4.640 0.000 0.000 0.231 298 D C 0.475 176.805 176.300 0.050 0.000 1.173 298 D CA 0.677 54.719 54.000 0.070 0.000 0.628 298 D CB -1.340 39.488 40.800 0.047 0.000 1.033 298 D HN 0.689 nan 8.370 nan 0.000 0.419 299 I N 0.000 120.601 120.570 0.052 0.000 2.984 299 I HA 0.000 4.170 4.170 0.000 0.000 0.288 299 I CA 0.000 61.322 61.300 0.036 0.000 1.566 299 I CB 0.000 38.019 38.000 0.031 0.000 1.214 299 I HN 0.000 nan 8.210 nan 0.000 0.494