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 1eud_1_A DATA FIRST_RESID 1 DATA SEQUENCE CSYTASRKHL YVDKNTKVIC QGFTGKQGTF HSQQALEYGT NLVGGTTPGK DATA SEQUENCE GGKTHLGLPV FNTVKEAKEQ TGATASVIYV PPPFAAAAIN EAIDAEVPLV DATA SEQUENCE VCITEGIPQQ DMVRVKHRLL RQGKTRLIGP NCPGVINPGE CKIGIMPGHI DATA SEQUENCE HKKGRIGIVS RSGTLTYEAV HQTTQVGLGQ SLCVGIGGDP FNGTDFTDCL DATA SEQUENCE EIFLNDPATE GIILIGEIGG NAEENAAEFL KQHNSGPKSK PVVSFIAGLT DATA SEQUENCE APPGRRMGXA GAIIAGGKGG AKEKITALQS AGVVVSMSPA QLGTTIYKEF DATA SEQUENCE EKRKML 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.015 174.990 0.041 0.000 1.270 1 C CA 0.000 59.036 59.018 0.030 0.000 1.963 1 C CB 0.000 27.751 27.740 0.019 0.000 2.134 2 S N -0.197 115.522 115.700 0.033 0.000 2.562 2 S HA 0.438 4.918 4.470 0.016 0.000 0.275 2 S C 0.370 175.013 174.600 0.070 0.000 1.281 2 S CA -0.012 58.217 58.200 0.047 0.000 1.045 2 S CB 0.708 63.922 63.200 0.023 0.000 0.962 2 S HN 0.464 nan 8.310 nan 0.000 0.503 3 Y N 3.844 124.128 120.300 -0.026 0.000 2.274 3 Y HA -0.112 4.448 4.550 0.016 0.000 0.290 3 Y C 2.616 178.491 175.900 -0.042 0.000 1.145 3 Y CA 2.450 60.533 58.100 -0.029 0.000 1.203 3 Y CB -1.024 37.417 38.460 -0.032 0.000 0.984 3 Y HN 0.852 nan 8.280 nan 0.000 0.533 4 T N -2.107 112.359 114.554 -0.146 0.000 2.977 4 T HA -0.131 4.228 4.350 0.016 0.000 0.271 4 T C 2.056 176.620 174.700 -0.226 0.000 1.105 4 T CA 0.912 62.882 62.100 -0.216 0.000 1.116 4 T CB -0.811 67.998 68.868 -0.097 0.000 0.878 4 T HN 0.341 nan 8.240 nan 0.000 0.509 5 A N 2.179 124.896 122.820 -0.172 0.000 2.015 5 A HA 0.013 4.343 4.320 0.016 0.000 0.219 5 A C 2.591 180.022 177.584 -0.255 0.000 1.163 5 A CA 1.646 53.588 52.037 -0.158 0.000 0.646 5 A CB -0.869 18.081 19.000 -0.083 0.000 0.806 5 A HN 0.739 nan 8.150 nan 0.000 0.448 6 S N -0.861 114.648 115.700 -0.318 0.000 2.603 6 S HA 0.024 4.504 4.470 0.016 0.000 0.220 6 S C 1.618 175.951 174.600 -0.445 0.000 0.967 6 S CA 0.402 58.367 58.200 -0.392 0.000 0.920 6 S CB -0.337 62.748 63.200 -0.192 0.000 0.773 6 S HN 0.570 nan 8.310 nan 0.000 0.529 7 R N 2.330 122.597 120.500 -0.388 0.000 2.103 7 R HA -0.177 4.172 4.340 0.016 0.000 0.242 7 R C 2.299 178.450 176.300 -0.249 0.000 1.142 7 R CA 2.041 57.956 56.100 -0.307 0.000 0.960 7 R CB -0.456 29.689 30.300 -0.258 0.000 0.858 7 R HN 0.763 nan 8.270 nan 0.000 0.439 8 K N -0.463 119.762 120.400 -0.291 0.000 2.211 8 K HA -0.154 4.175 4.320 0.016 0.000 0.204 8 K C 1.222 177.755 176.600 -0.111 0.000 1.047 8 K CA 1.573 57.744 56.287 -0.193 0.000 0.935 8 K CB -0.263 32.114 32.500 -0.205 0.000 0.728 8 K HN 0.310 nan 8.250 nan 0.000 0.452 9 H N 0.833 119.884 119.070 -0.032 0.000 2.561 9 H HA 0.063 4.628 4.556 0.015 0.000 0.278 9 H C 1.826 177.151 175.328 -0.006 0.000 1.014 9 H CA 0.599 56.640 56.048 -0.012 0.000 1.211 9 H CB -0.159 29.587 29.762 -0.027 0.000 1.365 9 H HN 0.210 nan 8.280 nan 0.000 0.594 10 L N -0.484 120.765 121.223 0.043 0.000 2.201 10 L HA -0.165 4.185 4.340 0.016 0.000 0.212 10 L C 0.703 177.586 176.870 0.021 0.000 1.105 10 L CA 0.589 55.422 54.840 -0.012 0.000 0.775 10 L CB -0.284 41.707 42.059 -0.114 0.000 0.913 10 L HN 0.155 nan 8.230 nan 0.000 0.440 11 Y N 1.630 121.930 120.300 -0.001 0.000 2.568 11 Y HA 0.164 4.723 4.550 0.016 0.000 0.338 11 Y C 0.436 176.359 175.900 0.040 0.000 1.245 11 Y CA -1.357 56.759 58.100 0.027 0.000 1.667 11 Y CB -0.310 38.168 38.460 0.029 0.000 1.568 11 Y HN -0.157 nan 8.280 nan 0.000 0.471 12 V N 1.802 121.831 119.914 0.192 0.000 3.051 12 V HA 0.560 4.689 4.120 0.016 0.000 0.306 12 V C -0.202 176.022 176.094 0.216 0.000 1.083 12 V CA -0.396 61.999 62.300 0.158 0.000 1.104 12 V CB 1.532 33.400 31.823 0.074 0.000 1.027 12 V HN 0.642 nan 8.190 nan 0.000 0.483 13 D N 0.682 121.172 120.400 0.150 0.000 2.838 13 D HA 0.236 4.885 4.640 0.016 0.000 0.334 13 D C 0.602 176.959 176.300 0.095 0.000 1.315 13 D CA -0.235 53.850 54.000 0.140 0.000 0.917 13 D CB 0.919 41.796 40.800 0.127 0.000 1.435 13 D HN 0.593 nan 8.370 nan 0.000 0.517 14 K N -0.745 119.704 120.400 0.082 0.000 2.360 14 K HA -0.076 4.254 4.320 0.016 0.000 0.201 14 K C 0.404 177.033 176.600 0.047 0.000 1.046 14 K CA 1.090 57.415 56.287 0.063 0.000 0.940 14 K CB -0.392 32.137 32.500 0.049 0.000 0.748 14 K HN 0.169 nan 8.250 nan 0.000 0.465 15 N N 0.666 119.392 118.700 0.043 0.000 2.299 15 N HA 0.002 4.751 4.740 0.016 0.000 0.187 15 N C -0.371 175.155 175.510 0.028 0.000 1.099 15 N CA 0.342 53.410 53.050 0.030 0.000 0.867 15 N CB 0.456 38.956 38.487 0.022 0.000 0.974 15 N HN 0.122 nan 8.380 nan 0.000 0.477 16 T N 2.058 116.635 114.554 0.038 0.000 2.867 16 T HA 0.095 4.455 4.350 0.016 0.000 0.297 16 T C 0.372 175.084 174.700 0.020 0.000 0.989 16 T CA 0.451 62.568 62.100 0.030 0.000 1.159 16 T CB 0.533 69.427 68.868 0.044 0.000 0.928 16 T HN -0.003 nan 8.240 nan 0.000 0.538 17 K N 2.497 122.900 120.400 0.003 0.000 2.206 17 K HA 0.609 4.938 4.320 0.016 0.000 0.264 17 K C -0.895 175.698 176.600 -0.013 0.000 0.967 17 K CA -0.762 55.524 56.287 -0.002 0.000 0.844 17 K CB 1.785 34.279 32.500 -0.010 0.000 1.099 17 K HN 0.279 nan 8.250 nan 0.000 0.441 18 V N 4.569 124.478 119.914 -0.008 0.000 2.555 18 V HA 0.513 4.642 4.120 0.016 0.000 0.302 18 V C -0.080 175.989 176.094 -0.041 0.000 1.038 18 V CA -0.976 61.315 62.300 -0.016 0.000 0.887 18 V CB 1.283 33.110 31.823 0.007 0.000 0.991 18 V HN 0.699 nan 8.190 nan 0.000 0.434 19 I N 1.114 121.652 120.570 -0.054 0.000 2.693 19 I HA 0.766 4.946 4.170 0.016 0.000 0.303 19 I C -0.456 175.618 176.117 -0.071 0.000 1.025 19 I CA -0.502 60.739 61.300 -0.098 0.000 1.086 19 I CB 1.942 39.891 38.000 -0.084 0.000 1.268 19 I HN 0.660 nan 8.210 nan 0.000 0.440 20 C N 4.619 123.831 119.300 -0.146 0.000 2.281 20 C HA 0.468 4.937 4.460 0.016 0.000 0.325 20 C C -0.063 174.981 174.990 0.090 0.000 1.282 20 C CA -0.127 58.906 59.018 0.026 0.000 1.640 20 C CB 0.713 28.507 27.740 0.090 0.000 2.288 20 C HN 0.895 nan 8.230 nan 0.000 0.507 21 Q N 3.107 122.998 119.800 0.153 0.000 2.256 21 Q HA 0.492 4.841 4.340 0.016 0.000 0.254 21 Q C 0.884 177.033 176.000 0.249 0.000 0.916 21 Q CA 0.503 56.401 55.803 0.158 0.000 0.932 21 Q CB 1.572 30.371 28.738 0.102 0.000 1.207 21 Q HN 1.237 nan 8.270 nan 0.000 0.426 22 G N 1.959 110.901 108.800 0.238 0.000 2.142 22 G HA2 -0.289 3.680 3.960 0.016 0.000 0.225 22 G HA3 -0.289 3.680 3.960 0.016 0.000 0.225 22 G C 0.141 175.219 174.900 0.296 0.000 1.015 22 G CA 0.060 45.305 45.100 0.242 0.000 0.716 22 G HN 0.689 nan 8.290 nan 0.000 0.508 23 F N 2.199 122.216 119.950 0.111 0.000 2.120 23 F HA -0.110 4.427 4.527 0.015 0.000 0.300 23 F C 2.687 178.502 175.800 0.025 0.000 1.095 23 F CA 2.855 60.920 58.000 0.109 0.000 1.249 23 F CB -0.578 38.496 39.000 0.124 0.000 0.995 23 F HN 0.430 nan 8.300 nan 0.000 0.480 24 T N -2.079 112.399 114.554 -0.126 0.000 3.113 24 T HA 0.291 4.650 4.350 0.016 0.000 0.256 24 T C 1.330 175.899 174.700 -0.218 0.000 1.131 24 T CA 0.292 62.095 62.100 -0.495 0.000 1.074 24 T CB -1.014 67.572 68.868 -0.471 0.000 0.944 24 T HN 0.289 nan 8.240 nan 0.000 0.516 25 G N 0.804 109.579 108.800 -0.043 0.000 2.651 25 G HA2 0.303 4.272 3.960 0.016 0.000 0.260 25 G HA3 0.303 4.272 3.960 0.016 0.000 0.260 25 G C 0.694 175.607 174.900 0.020 0.000 1.216 25 G CA -0.478 44.627 45.100 0.009 0.000 0.913 25 G HN 0.310 nan 8.290 nan 0.000 0.535 26 K N -0.822 119.598 120.400 0.034 0.000 2.057 26 K HA -0.117 4.212 4.320 0.016 0.000 0.207 26 K C 2.340 178.973 176.600 0.054 0.000 1.049 26 K CA 1.536 57.846 56.287 0.038 0.000 0.931 26 K CB -0.161 32.354 32.500 0.026 0.000 0.714 26 K HN 0.595 nan 8.250 nan 0.000 0.440 27 Q N -0.494 119.345 119.800 0.065 0.000 2.046 27 Q HA -0.093 4.256 4.340 0.016 0.000 0.200 27 Q C 2.154 178.073 176.000 -0.135 0.000 0.975 27 Q CA 1.617 57.463 55.803 0.071 0.000 0.836 27 Q CB -0.207 28.639 28.738 0.180 0.000 0.896 27 Q HN 0.555 nan 8.270 nan 0.000 0.428 28 G N -0.005 108.701 108.800 -0.157 0.000 2.442 28 G HA2 -0.267 3.703 3.960 0.016 0.000 0.219 28 G HA3 -0.267 3.703 3.960 0.016 0.000 0.219 28 G C 1.379 176.257 174.900 -0.037 0.000 1.141 28 G CA 1.468 46.440 45.100 -0.212 0.000 0.763 28 G HN 0.301 nan 8.290 nan 0.000 0.554 29 T N 0.636 115.205 114.554 0.025 0.000 2.701 29 T HA -0.092 4.267 4.350 0.016 0.000 0.263 29 T C 1.937 176.601 174.700 -0.061 0.000 1.040 29 T CA 1.104 63.224 62.100 0.033 0.000 1.147 29 T CB -0.346 68.577 68.868 0.093 0.000 0.865 29 T HN 0.208 nan 8.240 nan 0.000 0.426 30 F N 1.981 121.827 119.950 -0.174 0.000 2.065 30 F HA -0.230 4.306 4.527 0.015 0.000 0.298 30 F C 2.521 178.120 175.800 -0.334 0.000 1.112 30 F CA 1.640 59.480 58.000 -0.267 0.000 1.212 30 F CB -0.432 38.354 39.000 -0.357 0.000 0.975 30 F HN 0.290 nan 8.300 nan 0.000 0.476 31 H N -1.141 117.807 119.070 -0.204 0.000 2.462 31 H HA -0.002 4.563 4.556 0.016 0.000 0.292 31 H C 2.470 177.712 175.328 -0.143 0.000 1.049 31 H CA 1.210 57.133 56.048 -0.208 0.000 1.334 31 H CB -0.403 29.295 29.762 -0.106 0.000 1.404 31 H HN 0.276 nan 8.280 nan 0.000 0.544 32 S N 0.721 116.411 115.700 -0.017 0.000 2.368 32 S HA -0.131 4.349 4.470 0.016 0.000 0.224 32 S C 2.121 176.717 174.600 -0.007 0.000 1.029 32 S CA 0.834 59.092 58.200 0.097 0.000 0.988 32 S CB -0.015 63.368 63.200 0.305 0.000 0.838 32 S HN 0.510 nan 8.310 nan 0.000 0.462 33 Q N 0.707 120.422 119.800 -0.143 0.000 2.084 33 Q HA -0.124 4.225 4.340 0.016 0.000 0.202 33 Q C 2.422 178.317 176.000 -0.175 0.000 0.978 33 Q CA 1.097 56.792 55.803 -0.180 0.000 0.844 33 Q CB -0.183 28.390 28.738 -0.276 0.000 0.898 33 Q HN 0.553 nan 8.270 nan 0.000 0.426 34 Q N -0.059 119.574 119.800 -0.277 0.000 2.124 34 Q HA -0.116 4.233 4.340 0.016 0.000 0.202 34 Q C 2.112 178.117 176.000 0.008 0.000 0.977 34 Q CA 1.291 57.001 55.803 -0.156 0.000 0.850 34 Q CB -0.230 28.387 28.738 -0.203 0.000 0.901 34 Q HN 0.358 nan 8.270 nan 0.000 0.429 35 A N 1.360 124.196 122.820 0.027 0.000 1.877 35 A HA -0.143 4.187 4.320 0.016 0.000 0.216 35 A C 2.242 179.890 177.584 0.107 0.000 1.186 35 A CA 1.022 53.111 52.037 0.086 0.000 0.620 35 A CB -0.755 18.302 19.000 0.094 0.000 0.822 35 A HN 0.266 nan 8.150 nan 0.000 0.443 36 L N 0.007 121.266 121.223 0.060 0.000 2.012 36 L HA -0.255 4.094 4.340 0.016 0.000 0.210 36 L C 2.819 179.716 176.870 0.046 0.000 1.073 36 L CA 1.972 56.842 54.840 0.049 0.000 0.748 36 L CB -0.696 41.376 42.059 0.022 0.000 0.891 36 L HN 0.703 nan 8.230 nan 0.000 0.431 37 E N -0.899 119.322 120.200 0.034 0.000 2.150 37 E HA -0.289 4.071 4.350 0.016 0.000 0.193 37 E C 2.140 178.776 176.600 0.060 0.000 0.985 37 E CA 1.203 57.620 56.400 0.028 0.000 0.814 37 E CB -0.629 29.075 29.700 0.007 0.000 0.752 37 E HN 0.483 nan 8.360 nan 0.000 0.466 38 Y N 1.633 121.930 120.300 -0.005 0.000 2.274 38 Y HA -0.078 4.482 4.550 0.016 0.000 0.290 38 Y C 1.628 177.533 175.900 0.008 0.000 1.145 38 Y CA 2.066 60.170 58.100 0.007 0.000 1.203 38 Y CB 0.089 38.554 38.460 0.008 0.000 0.984 38 Y HN 0.271 nan 8.280 nan 0.000 0.533 39 G N -0.907 107.949 108.800 0.093 0.000 2.175 39 G HA2 -0.219 3.750 3.960 0.016 0.000 0.182 39 G HA3 -0.219 3.750 3.960 0.016 0.000 0.182 39 G C 0.247 175.210 174.900 0.105 0.000 1.003 39 G CA 0.090 45.211 45.100 0.035 0.000 0.666 39 G HN 0.309 nan 8.290 nan 0.000 0.506 40 T N 2.015 116.675 114.554 0.177 0.000 2.930 40 T HA 0.270 4.629 4.350 0.016 0.000 0.306 40 T C 0.571 175.321 174.700 0.082 0.000 1.045 40 T CA 0.078 62.261 62.100 0.138 0.000 1.134 40 T CB 0.466 69.408 68.868 0.123 0.000 0.961 40 T HN 0.226 nan 8.240 nan 0.000 0.545 41 N N 3.195 121.932 118.700 0.062 0.000 2.819 41 N HA 0.108 4.857 4.740 0.016 0.000 0.284 41 N C -0.544 174.986 175.510 0.033 0.000 1.196 41 N CA -0.274 52.801 53.050 0.042 0.000 1.114 41 N CB -0.295 38.211 38.487 0.031 0.000 1.437 41 N HN 0.391 nan 8.380 nan 0.000 0.518 42 L N 2.256 123.502 121.223 0.038 0.000 2.315 42 L HA 0.108 4.457 4.340 0.016 0.000 0.283 42 L C 0.996 177.871 176.870 0.009 0.000 1.089 42 L CA 0.049 54.900 54.840 0.019 0.000 0.833 42 L CB 0.925 43.011 42.059 0.045 0.000 1.170 42 L HN 0.248 nan 8.230 nan 0.000 0.442 43 V N 2.391 122.296 119.914 -0.016 0.000 3.578 43 V HA 0.836 4.966 4.120 0.016 0.000 0.290 43 V C 0.713 176.825 176.094 0.030 0.000 1.376 43 V CA 0.485 62.793 62.300 0.013 0.000 1.083 43 V CB -0.679 31.153 31.823 0.016 0.000 0.911 43 V HN 1.006 nan 8.190 nan 0.000 0.433 44 G N -1.311 107.435 108.800 -0.089 0.000 2.352 44 G HA2 0.575 4.544 3.960 0.016 0.000 0.283 44 G HA3 0.575 4.544 3.960 0.016 0.000 0.283 44 G C -0.481 174.097 174.900 -0.535 0.000 1.308 44 G CA 0.276 45.299 45.100 -0.129 0.000 0.892 44 G HN 1.329 nan 8.290 nan 0.000 0.504 45 G N -1.916 106.656 108.800 -0.380 0.000 2.495 45 G HA2 0.907 4.876 3.960 0.016 0.000 0.294 45 G HA3 0.907 4.876 3.960 0.016 0.000 0.294 45 G C -0.586 174.381 174.900 0.112 0.000 1.397 45 G CA 1.151 46.014 45.100 -0.395 0.000 0.790 45 G HN 2.055 nan 8.290 nan 0.000 0.486 46 T N -2.706 111.946 114.554 0.163 0.000 2.906 46 T HA 0.829 5.189 4.350 0.016 0.000 0.295 46 T C -0.845 173.964 174.700 0.182 0.000 1.075 46 T CA -0.744 61.476 62.100 0.200 0.000 1.005 46 T CB 2.304 71.260 68.868 0.148 0.000 1.136 46 T HN 0.910 nan 8.240 nan 0.000 0.498 47 T N 2.949 117.576 114.554 0.122 0.000 3.798 47 T HA 0.415 4.775 4.350 0.016 0.000 0.339 47 T C -3.070 171.644 174.700 0.023 0.000 0.967 47 T CA -0.661 61.475 62.100 0.059 0.000 1.046 47 T CB 1.584 70.471 68.868 0.031 0.000 1.092 47 T HN 0.464 nan 8.240 nan 0.000 0.465 48 P HA 0.294 nan 4.420 nan 0.000 0.263 48 P C 1.095 178.375 177.300 -0.033 0.000 1.195 48 P CA 1.210 64.298 63.100 -0.020 0.000 0.762 48 P CB 0.341 32.008 31.700 -0.055 0.000 0.799 49 G N 2.944 111.734 108.800 -0.018 0.000 2.176 49 G HA2 -0.281 3.688 3.960 0.016 0.000 0.253 49 G HA3 -0.281 3.688 3.960 0.016 0.000 0.253 49 G C 0.629 175.514 174.900 -0.024 0.000 0.979 49 G CA -0.016 45.070 45.100 -0.025 0.000 0.641 49 G HN 0.558 nan 8.290 nan 0.000 0.530 50 K N 0.393 120.782 120.400 -0.019 0.000 2.536 50 K HA 0.367 4.697 4.320 0.016 0.000 0.203 50 K C 1.349 177.930 176.600 -0.032 0.000 1.063 50 K CA 0.063 56.332 56.287 -0.031 0.000 1.063 50 K CB 1.134 33.605 32.500 -0.048 0.000 0.843 50 K HN 0.386 nan 8.250 nan 0.000 0.521 51 G N -0.213 108.578 108.800 -0.016 0.000 2.664 51 G HA2 0.312 4.282 3.960 0.016 0.000 0.242 51 G HA3 0.312 4.282 3.960 0.016 0.000 0.242 51 G C 0.927 175.785 174.900 -0.071 0.000 1.225 51 G CA 0.511 45.584 45.100 -0.045 0.000 0.849 51 G HN 0.307 nan 8.290 nan 0.000 0.581 52 G N -0.798 107.924 108.800 -0.130 0.000 2.179 52 G HA2 -0.230 3.739 3.960 0.016 0.000 0.260 52 G HA3 -0.230 3.739 3.960 0.016 0.000 0.260 52 G C 0.415 175.263 174.900 -0.087 0.000 0.977 52 G CA 1.027 46.072 45.100 -0.093 0.000 0.641 52 G HN 0.818 nan 8.290 nan 0.000 0.533 53 K N 0.641 120.980 120.400 -0.101 0.000 2.238 53 K HA 0.778 5.107 4.320 0.016 0.000 0.239 53 K C 0.555 177.118 176.600 -0.061 0.000 0.987 53 K CA 0.198 56.446 56.287 -0.066 0.000 0.857 53 K CB 1.431 33.897 32.500 -0.057 0.000 1.154 53 K HN 0.327 nan 8.250 nan 0.000 0.439 54 T N -1.426 113.117 114.554 -0.017 0.000 2.940 54 T HA 0.562 4.921 4.350 0.016 0.000 0.288 54 T C -1.149 173.601 174.700 0.082 0.000 1.033 54 T CA -0.666 61.449 62.100 0.025 0.000 1.033 54 T CB 1.283 70.159 68.868 0.013 0.000 1.079 54 T HN 0.611 nan 8.240 nan 0.000 0.496 55 H N 1.044 120.095 119.070 -0.032 0.000 3.026 55 H HA 0.429 4.994 4.556 0.015 0.000 0.352 55 H C 0.202 175.457 175.328 -0.122 0.000 1.090 55 H CA -1.129 54.809 56.048 -0.184 0.000 1.268 55 H CB 0.680 30.165 29.762 -0.461 0.000 1.816 55 H HN 0.834 nan 8.280 nan 0.000 0.518 56 L N 4.292 125.243 121.223 -0.454 0.000 3.843 56 L HA -0.287 4.063 4.340 0.016 0.000 0.411 56 L C 1.153 177.979 176.870 -0.074 0.000 1.205 56 L CA 1.009 55.668 54.840 -0.302 0.000 0.945 56 L CB -1.697 40.167 42.059 -0.326 0.000 1.929 56 L HN 1.160 nan 8.230 nan 0.000 0.934 57 G N -0.787 107.990 108.800 -0.038 0.000 2.168 57 G HA2 -0.308 3.661 3.960 0.016 0.000 0.263 57 G HA3 -0.308 3.661 3.960 0.016 0.000 0.263 57 G C 0.091 175.026 174.900 0.059 0.000 0.977 57 G CA 0.718 45.824 45.100 0.010 0.000 0.659 57 G HN 0.364 nan 8.290 nan 0.000 0.533 58 L N 1.027 122.327 121.223 0.129 0.000 2.319 58 L HA 0.592 4.941 4.340 0.016 0.000 0.267 58 L C -1.924 175.052 176.870 0.176 0.000 1.011 58 L CA -2.700 52.246 54.840 0.177 0.000 0.818 58 L CB 2.344 44.563 42.059 0.266 0.000 1.316 58 L HN -0.128 nan 8.230 nan 0.000 0.432 59 P HA 0.137 nan 4.420 nan 0.000 0.275 59 P C -1.032 176.137 177.300 -0.217 0.000 1.227 59 P CA -0.194 62.817 63.100 -0.148 0.000 0.781 59 P CB 1.405 32.943 31.700 -0.270 0.000 0.906 60 V N 3.699 123.427 119.914 -0.311 0.000 2.547 60 V HA 0.459 4.588 4.120 0.016 0.000 0.299 60 V C 0.019 175.799 176.094 -0.523 0.000 1.040 60 V CA -0.303 61.908 62.300 -0.148 0.000 0.913 60 V CB 0.763 32.612 31.823 0.044 0.000 0.992 60 V HN 0.380 nan 8.190 nan 0.000 0.449 61 F N 1.502 121.497 119.950 0.075 0.000 2.579 61 F HA 0.524 5.060 4.527 0.015 0.000 0.324 61 F C 1.252 177.070 175.800 0.030 0.000 1.058 61 F CA -0.872 57.151 58.000 0.037 0.000 0.944 61 F CB 1.630 40.640 39.000 0.017 0.000 1.245 61 F HN 0.315 nan 8.300 nan 0.000 0.477 62 N N -0.299 118.522 118.700 0.202 0.000 2.354 62 N HA -0.025 4.725 4.740 0.016 0.000 0.179 62 N C 0.299 175.867 175.510 0.097 0.000 1.021 62 N CA 0.917 54.032 53.050 0.107 0.000 0.887 62 N CB 0.165 38.693 38.487 0.068 0.000 0.974 62 N HN 0.739 nan 8.380 nan 0.000 0.437 63 T N -3.628 110.997 114.554 0.118 0.000 2.906 63 T HA 0.405 4.764 4.350 0.016 0.000 0.295 63 T C 1.267 175.987 174.700 0.033 0.000 1.061 63 T CA -0.791 61.346 62.100 0.061 0.000 1.000 63 T CB 1.948 70.834 68.868 0.031 0.000 1.103 63 T HN -0.269 nan 8.240 nan 0.000 0.486 64 V N 1.479 121.396 119.914 0.005 0.000 2.358 64 V HA -0.083 4.046 4.120 0.016 0.000 0.246 64 V C 2.769 178.813 176.094 -0.083 0.000 1.047 64 V CA 2.224 64.504 62.300 -0.032 0.000 1.035 64 V CB -0.856 30.955 31.823 -0.020 0.000 0.658 64 V HN 1.020 nan 8.190 nan 0.000 0.452 65 K N 1.164 121.526 120.400 -0.063 0.000 1.991 65 K HA -0.259 4.070 4.320 0.016 0.000 0.212 65 K C 2.079 178.601 176.600 -0.131 0.000 1.049 65 K CA 2.297 58.538 56.287 -0.078 0.000 0.932 65 K CB -0.489 31.985 32.500 -0.044 0.000 0.717 65 K HN 0.391 nan 8.250 nan 0.000 0.441 66 E N 0.016 120.141 120.200 -0.124 0.000 2.058 66 E HA -0.153 4.206 4.350 0.016 0.000 0.194 66 E C 1.738 178.023 176.600 -0.526 0.000 0.997 66 E CA 1.798 58.080 56.400 -0.197 0.000 0.801 66 E CB -0.595 29.077 29.700 -0.046 0.000 0.746 66 E HN 0.398 nan 8.360 nan 0.000 0.450 67 A N 0.791 123.221 122.820 -0.650 0.000 1.908 67 A HA -0.246 4.083 4.320 0.016 0.000 0.218 67 A C 2.201 179.449 177.584 -0.560 0.000 1.181 67 A CA 1.961 53.388 52.037 -1.016 0.000 0.627 67 A CB -0.616 18.109 19.000 -0.458 0.000 0.818 67 A HN 0.267 nan 8.150 nan 0.000 0.445 68 K N -0.779 119.430 120.400 -0.318 0.000 2.025 68 K HA -0.166 4.164 4.320 0.016 0.000 0.207 68 K C 1.944 178.429 176.600 -0.192 0.000 1.049 68 K CA 1.408 57.574 56.287 -0.203 0.000 0.933 68 K CB -0.128 32.289 32.500 -0.137 0.000 0.714 68 K HN 0.312 nan 8.250 nan 0.000 0.438 69 E N 0.704 120.787 120.200 -0.194 0.000 2.085 69 E HA -0.194 4.166 4.350 0.016 0.000 0.194 69 E C 2.067 178.580 176.600 -0.146 0.000 0.994 69 E CA 1.179 57.493 56.400 -0.143 0.000 0.801 69 E CB -0.048 29.581 29.700 -0.118 0.000 0.743 69 E HN 0.348 nan 8.360 nan 0.000 0.453 70 Q N -0.742 118.917 119.800 -0.236 0.000 2.311 70 Q HA -0.007 4.343 4.340 0.016 0.000 0.203 70 Q C 1.852 177.789 176.000 -0.105 0.000 0.954 70 Q CA 1.523 57.226 55.803 -0.166 0.000 0.885 70 Q CB 0.270 28.879 28.738 -0.215 0.000 0.963 70 Q HN 0.469 nan 8.270 nan 0.000 0.471 71 T N -5.769 108.695 114.554 -0.150 0.000 2.958 71 T HA 0.320 4.680 4.350 0.016 0.000 0.256 71 T C 1.269 175.931 174.700 -0.063 0.000 0.983 71 T CA 0.667 62.724 62.100 -0.072 0.000 0.924 71 T CB 0.681 69.508 68.868 -0.068 0.000 1.136 71 T HN 0.256 nan 8.240 nan 0.000 0.506 72 G N 2.005 110.753 108.800 -0.086 0.000 2.153 72 G HA2 -0.025 3.945 3.960 0.016 0.000 0.252 72 G HA3 -0.025 3.945 3.960 0.016 0.000 0.252 72 G C 0.391 175.253 174.900 -0.063 0.000 0.994 72 G CA 0.073 45.133 45.100 -0.066 0.000 0.698 72 G HN 1.307 nan 8.290 nan 0.000 0.521 73 A N -0.214 122.560 122.820 -0.077 0.000 2.561 73 A HA 0.562 4.891 4.320 0.016 0.000 0.234 73 A C 1.574 179.116 177.584 -0.070 0.000 1.055 73 A CA 1.709 53.706 52.037 -0.066 0.000 0.756 73 A CB 0.230 19.184 19.000 -0.076 0.000 0.986 73 A HN 1.608 nan 8.150 nan 0.000 0.505 74 T N -1.375 113.142 114.554 -0.061 0.000 3.010 74 T HA 0.574 4.933 4.350 0.016 0.000 0.257 74 T C 0.349 174.999 174.700 -0.082 0.000 1.020 74 T CA 0.555 62.605 62.100 -0.083 0.000 0.938 74 T CB 0.021 68.844 68.868 -0.075 0.000 1.049 74 T HN 1.585 nan 8.240 nan 0.000 0.522 75 A N 0.626 123.413 122.820 -0.054 0.000 2.498 75 A HA 0.839 5.168 4.320 0.016 0.000 0.298 75 A C -0.683 176.880 177.584 -0.036 0.000 1.075 75 A CA -0.773 51.239 52.037 -0.041 0.000 0.714 75 A CB 2.015 21.002 19.000 -0.021 0.000 1.299 75 A HN 0.245 nan 8.150 nan 0.000 0.407 76 S N -0.020 115.662 115.700 -0.030 0.000 2.547 76 S HA 0.638 5.117 4.470 0.016 0.000 0.281 76 S C -1.621 172.966 174.600 -0.023 0.000 1.118 76 S CA -0.420 57.767 58.200 -0.023 0.000 0.947 76 S CB 1.500 64.687 63.200 -0.023 0.000 1.053 76 S HN 1.863 nan 8.310 nan 0.000 0.482 77 V N 6.543 126.452 119.914 -0.008 0.000 2.495 77 V HA 0.646 4.775 4.120 0.016 0.000 0.298 77 V C -1.026 175.033 176.094 -0.058 0.000 1.031 77 V CA -0.799 61.466 62.300 -0.059 0.000 0.871 77 V CB 1.348 33.158 31.823 -0.021 0.000 0.988 77 V HN 0.901 nan 8.190 nan 0.000 0.432 78 I N 7.287 127.752 120.570 -0.175 0.000 2.339 78 I HA 0.381 4.560 4.170 0.016 0.000 0.290 78 I C -0.868 175.111 176.117 -0.230 0.000 0.994 78 I CA -0.260 60.981 61.300 -0.099 0.000 1.191 78 I CB 1.366 39.336 38.000 -0.050 0.000 1.343 78 I HN 0.680 nan 8.210 nan 0.000 0.458 79 Y N 4.745 125.107 120.300 0.103 0.000 2.716 79 Y HA 0.280 4.840 4.550 0.016 0.000 0.260 79 Y C 0.353 176.327 175.900 0.124 0.000 1.141 79 Y CA -0.412 57.758 58.100 0.117 0.000 1.168 79 Y CB 0.662 39.217 38.460 0.159 0.000 1.189 79 Y HN 0.247 nan 8.280 nan 0.000 0.549 80 V N 2.812 122.864 119.914 0.229 0.000 2.811 80 V HA 0.111 4.240 4.120 0.016 0.000 0.302 80 V C -1.923 174.290 176.094 0.198 0.000 1.063 80 V CA -1.798 60.634 62.300 0.219 0.000 1.088 80 V CB 0.789 32.730 31.823 0.197 0.000 0.982 80 V HN 0.086 nan 8.190 nan 0.000 0.485 81 P HA 0.153 nan 4.420 nan 0.000 0.269 81 P C -2.083 175.243 177.300 0.042 0.000 1.215 81 P CA -1.122 62.059 63.100 0.135 0.000 0.780 81 P CB -0.023 31.769 31.700 0.153 0.000 0.898 82 P HA -0.203 nan 4.420 nan 0.000 0.217 82 P C -1.217 175.985 177.300 -0.163 0.000 1.162 82 P CA 2.735 65.795 63.100 -0.067 0.000 0.901 82 P CB -1.840 29.823 31.700 -0.062 0.000 0.793 83 P HA -0.146 nan 4.420 nan 0.000 0.218 83 P C 0.652 177.610 177.300 -0.571 0.000 1.146 83 P CA 1.424 64.172 63.100 -0.587 0.000 0.813 83 P CB -0.469 30.638 31.700 -0.988 0.000 0.778 84 F N -2.684 117.278 119.950 0.020 0.000 2.706 84 F HA 0.450 4.987 4.527 0.017 0.000 0.313 84 F C 2.098 177.911 175.800 0.021 0.000 1.096 84 F CA -0.294 57.719 58.000 0.021 0.000 1.219 84 F CB -1.194 37.823 39.000 0.028 0.000 1.051 84 F HN -0.180 nan 8.300 nan 0.000 0.568 85 A N 0.760 123.663 122.820 0.139 0.000 1.908 85 A HA -0.054 4.276 4.320 0.016 0.000 0.218 85 A C 2.463 180.085 177.584 0.065 0.000 1.181 85 A CA 1.988 54.082 52.037 0.094 0.000 0.627 85 A CB -1.030 18.001 19.000 0.051 0.000 0.818 85 A HN 0.285 nan 8.150 nan 0.000 0.445 86 A N -0.239 122.608 122.820 0.046 0.000 1.898 86 A HA 0.191 4.520 4.320 0.016 0.000 0.216 86 A C 2.491 180.099 177.584 0.041 0.000 1.181 86 A CA 1.969 54.022 52.037 0.028 0.000 0.620 86 A CB -0.964 18.041 19.000 0.009 0.000 0.819 86 A HN 1.063 nan 8.150 nan 0.000 0.442 87 A N -0.123 122.739 122.820 0.069 0.000 1.933 87 A HA 0.169 4.498 4.320 0.016 0.000 0.218 87 A C 2.474 180.094 177.584 0.059 0.000 1.175 87 A CA 2.000 54.078 52.037 0.068 0.000 0.628 87 A CB -0.924 18.137 19.000 0.101 0.000 0.814 87 A HN 1.005 nan 8.150 nan 0.000 0.444 88 A N 0.127 122.992 122.820 0.076 0.000 1.877 88 A HA -0.086 4.244 4.320 0.016 0.000 0.216 88 A C 2.111 179.717 177.584 0.036 0.000 1.186 88 A CA 1.536 53.609 52.037 0.061 0.000 0.620 88 A CB -0.620 18.427 19.000 0.079 0.000 0.822 88 A HN 0.499 nan 8.150 nan 0.000 0.443 89 I N 0.013 120.601 120.570 0.030 0.000 2.179 89 I HA -0.269 3.911 4.170 0.016 0.000 0.242 89 I C 2.189 178.312 176.117 0.011 0.000 1.088 89 I CA 1.242 62.550 61.300 0.014 0.000 1.357 89 I CB -0.529 37.475 38.000 0.007 0.000 1.051 89 I HN 0.295 nan 8.210 nan 0.000 0.409 90 N N 0.702 119.410 118.700 0.013 0.000 2.120 90 N HA -0.237 4.513 4.740 0.016 0.000 0.188 90 N C 1.790 177.305 175.510 0.010 0.000 1.024 90 N CA 1.330 54.386 53.050 0.009 0.000 0.852 90 N CB -0.306 38.187 38.487 0.011 0.000 1.003 90 N HN 0.450 nan 8.380 nan 0.000 0.424 91 E N 0.518 120.726 120.200 0.015 0.000 2.110 91 E HA -0.125 4.234 4.350 0.016 0.000 0.193 91 E C 1.751 178.353 176.600 0.004 0.000 0.988 91 E CA 1.072 57.479 56.400 0.011 0.000 0.804 91 E CB 0.012 29.722 29.700 0.016 0.000 0.745 91 E HN 0.329 nan 8.360 nan 0.000 0.458 92 A N 0.913 123.736 122.820 0.004 0.000 1.898 92 A HA -0.138 4.192 4.320 0.016 0.000 0.216 92 A C 2.133 179.715 177.584 -0.003 0.000 1.181 92 A CA 1.199 53.233 52.037 -0.003 0.000 0.620 92 A CB -0.562 18.437 19.000 -0.002 0.000 0.819 92 A HN 0.301 nan 8.150 nan 0.000 0.442 93 I N 0.104 120.676 120.570 0.004 0.000 2.163 93 I HA -0.275 3.904 4.170 0.016 0.000 0.243 93 I C 1.906 178.026 176.117 0.004 0.000 1.085 93 I CA 1.614 62.919 61.300 0.009 0.000 1.347 93 I CB -0.509 37.496 38.000 0.007 0.000 1.044 93 I HN 0.239 nan 8.210 nan 0.000 0.408 94 D N 1.068 121.469 120.400 0.002 0.000 2.158 94 D HA -0.179 4.470 4.640 0.016 0.000 0.197 94 D C 2.048 178.344 176.300 -0.007 0.000 0.995 94 D CA 1.653 55.653 54.000 -0.000 0.000 0.846 94 D CB -0.165 40.635 40.800 -0.000 0.000 0.941 94 D HN 0.402 nan 8.370 nan 0.000 0.456 95 A N 0.119 122.932 122.820 -0.013 0.000 2.238 95 A HA -0.017 4.312 4.320 0.016 0.000 0.208 95 A C 0.541 178.108 177.584 -0.028 0.000 1.177 95 A CA 0.328 52.350 52.037 -0.025 0.000 0.804 95 A CB -0.373 18.605 19.000 -0.035 0.000 0.823 95 A HN 0.244 nan 8.150 nan 0.000 0.482 96 E N -1.099 119.091 120.200 -0.018 0.000 2.476 96 E HA -0.144 4.216 4.350 0.016 0.000 0.251 96 E C -0.565 176.008 176.600 -0.045 0.000 1.130 96 E CA 0.379 56.767 56.400 -0.019 0.000 0.736 96 E CB -2.018 27.672 29.700 -0.017 0.000 1.298 96 E HN 0.343 nan 8.360 nan 0.000 0.400 97 V N 0.310 120.196 119.914 -0.046 0.000 2.529 97 V HA -0.038 4.091 4.120 0.016 0.000 0.292 97 V C -0.928 175.110 176.094 -0.094 0.000 1.028 97 V CA -0.479 61.779 62.300 -0.070 0.000 1.074 97 V CB 0.712 32.504 31.823 -0.052 0.000 0.958 97 V HN 0.104 nan 8.190 nan 0.000 0.481 98 P HA -0.121 nan 4.420 nan 0.000 0.215 98 P C -0.011 177.184 177.300 -0.176 0.000 1.163 98 P CA 1.108 63.963 63.100 -0.409 0.000 0.894 98 P CB 0.205 31.488 31.700 -0.695 0.000 0.791 99 L N -1.284 119.881 121.223 -0.097 0.000 2.381 99 L HA 0.445 4.794 4.340 0.016 0.000 0.274 99 L C -1.262 175.601 176.870 -0.012 0.000 0.988 99 L CA -0.736 54.100 54.840 -0.006 0.000 0.824 99 L CB 2.057 44.125 42.059 0.015 0.000 1.263 99 L HN -0.382 nan 8.230 nan 0.000 0.410 100 V N 5.673 125.590 119.914 0.005 0.000 2.444 100 V HA 0.523 4.652 4.120 0.016 0.000 0.294 100 V C -0.565 175.517 176.094 -0.021 0.000 1.022 100 V CA -0.692 61.603 62.300 -0.009 0.000 0.850 100 V CB 1.842 33.666 31.823 0.001 0.000 0.992 100 V HN 0.492 nan 8.190 nan 0.000 0.426 101 V N 4.218 124.103 119.914 -0.048 0.000 2.334 101 V HA 0.268 4.397 4.120 0.016 0.000 0.281 101 V C 0.029 176.053 176.094 -0.118 0.000 1.016 101 V CA -0.434 61.821 62.300 -0.075 0.000 0.832 101 V CB 1.446 33.218 31.823 -0.084 0.000 0.999 101 V HN 1.012 nan 8.190 nan 0.000 0.439 102 C N 6.911 126.151 119.300 -0.101 0.000 2.225 102 C HA 0.423 4.892 4.460 0.016 0.000 0.328 102 C C 1.644 176.546 174.990 -0.147 0.000 1.187 102 C CA -0.533 58.416 59.018 -0.116 0.000 1.665 102 C CB -0.870 26.835 27.740 -0.058 0.000 2.253 102 C HN 0.807 nan 8.230 nan 0.000 0.497 103 I N 3.621 124.038 120.570 -0.255 0.000 2.406 103 I HA -0.022 4.157 4.170 0.016 0.000 0.249 103 I C 1.746 177.801 176.117 -0.102 0.000 1.122 103 I CA 0.818 61.975 61.300 -0.237 0.000 1.431 103 I CB -1.459 36.251 38.000 -0.483 0.000 1.087 103 I HN 0.621 nan 8.210 nan 0.000 0.424 104 T N 3.516 118.028 114.554 -0.071 0.000 2.819 104 T HA -0.095 4.264 4.350 0.016 0.000 0.282 104 T C 0.462 175.164 174.700 0.005 0.000 1.013 104 T CA 0.391 62.493 62.100 0.004 0.000 1.159 104 T CB 0.345 69.228 68.868 0.024 0.000 1.007 104 T HN 0.318 nan 8.240 nan 0.000 0.514 105 E N 1.354 121.567 120.200 0.022 0.000 2.214 105 E HA 0.489 4.848 4.350 0.016 0.000 0.274 105 E C 0.959 177.568 176.600 0.015 0.000 0.977 105 E CA -0.270 56.139 56.400 0.015 0.000 0.827 105 E CB 0.723 30.436 29.700 0.021 0.000 1.130 105 E HN 0.806 nan 8.360 nan 0.000 0.394 106 G N 3.491 112.297 108.800 0.009 0.000 2.159 106 G HA2 -0.220 3.750 3.960 0.016 0.000 0.227 106 G HA3 -0.220 3.750 3.960 0.016 0.000 0.227 106 G C 0.151 175.048 174.900 -0.004 0.000 0.986 106 G CA 0.022 45.124 45.100 0.003 0.000 0.651 106 G HN 0.514 nan 8.290 nan 0.000 0.523 107 I N 1.983 122.553 120.570 0.001 0.000 2.556 107 I HA 0.211 4.390 4.170 0.016 0.000 0.284 107 I C -1.456 174.662 176.117 0.001 0.000 1.114 107 I CA -1.751 59.546 61.300 -0.005 0.000 1.418 107 I CB 0.675 38.677 38.000 0.002 0.000 1.394 107 I HN -0.103 nan 8.210 nan 0.000 0.552 108 P HA -0.004 nan 4.420 nan 0.000 0.265 108 P C 0.217 177.518 177.300 0.002 0.000 1.193 108 P CA 0.053 63.147 63.100 -0.009 0.000 0.765 108 P CB 0.517 32.200 31.700 -0.029 0.000 0.823 109 Q N 1.442 121.259 119.800 0.028 0.000 2.096 109 Q HA -0.277 4.073 4.340 0.016 0.000 0.204 109 Q C 1.989 177.933 176.000 -0.093 0.000 0.982 109 Q CA 1.556 57.392 55.803 0.054 0.000 0.850 109 Q CB -0.139 28.685 28.738 0.143 0.000 0.901 109 Q HN 0.579 nan 8.270 nan 0.000 0.422 110 Q N 0.466 120.214 119.800 -0.087 0.000 2.124 110 Q HA -0.217 4.132 4.340 0.016 0.000 0.202 110 Q C 1.061 176.986 176.000 -0.126 0.000 0.977 110 Q CA 1.629 57.353 55.803 -0.131 0.000 0.850 110 Q CB 0.152 28.838 28.738 -0.087 0.000 0.901 110 Q HN 0.350 nan 8.270 nan 0.000 0.429 111 D N -0.198 120.153 120.400 -0.081 0.000 2.117 111 D HA -0.168 4.481 4.640 0.016 0.000 0.197 111 D C 1.755 178.012 176.300 -0.072 0.000 0.987 111 D CA 1.083 55.044 54.000 -0.065 0.000 0.829 111 D CB -0.069 40.708 40.800 -0.039 0.000 0.961 111 D HN 0.267 nan 8.370 nan 0.000 0.460 112 M N 0.168 119.727 119.600 -0.068 0.000 2.229 112 M HA -0.057 4.432 4.480 0.016 0.000 0.264 112 M C 2.189 178.408 176.300 -0.135 0.000 1.063 112 M CA 0.510 55.779 55.300 -0.051 0.000 1.114 112 M CB -0.633 31.996 32.600 0.048 0.000 1.387 112 M HN -0.069 nan 8.290 nan 0.000 0.420 113 V N 0.135 119.867 119.914 -0.303 0.000 2.343 113 V HA -0.271 3.858 4.120 0.016 0.000 0.247 113 V C 2.460 178.449 176.094 -0.174 0.000 1.051 113 V CA 1.628 63.691 62.300 -0.395 0.000 1.036 113 V CB -0.556 30.938 31.823 -0.549 0.000 0.654 113 V HN 0.441 nan 8.190 nan 0.000 0.451 114 R N -0.666 119.751 120.500 -0.138 0.000 2.066 114 R HA -0.113 4.236 4.340 0.016 0.000 0.232 114 R C 2.261 178.543 176.300 -0.029 0.000 1.131 114 R CA 1.384 57.434 56.100 -0.085 0.000 0.955 114 R CB -0.639 29.607 30.300 -0.090 0.000 0.851 114 R HN 0.366 nan 8.270 nan 0.000 0.432 115 V N 1.554 121.443 119.914 -0.043 0.000 2.332 115 V HA -0.291 3.839 4.120 0.016 0.000 0.248 115 V C 2.325 178.389 176.094 -0.050 0.000 1.055 115 V CA 1.845 64.125 62.300 -0.034 0.000 1.038 115 V CB -0.393 31.412 31.823 -0.031 0.000 0.651 115 V HN 0.300 nan 8.190 nan 0.000 0.450 116 K N -1.134 119.233 120.400 -0.056 0.000 2.211 116 K HA -0.217 4.113 4.320 0.016 0.000 0.203 116 K C 2.271 178.813 176.600 -0.097 0.000 1.050 116 K CA 1.161 57.393 56.287 -0.092 0.000 0.945 116 K CB -0.244 32.232 32.500 -0.041 0.000 0.732 116 K HN 0.601 nan 8.250 nan 0.000 0.451 117 H N 0.717 119.715 119.070 -0.119 0.000 2.321 117 H HA -0.065 4.499 4.556 0.013 0.000 0.300 117 H C 1.880 177.149 175.328 -0.099 0.000 1.087 117 H CA 1.755 57.743 56.048 -0.099 0.000 1.319 117 H CB 0.315 30.025 29.762 -0.087 0.000 1.379 117 H HN 0.146 nan 8.280 nan 0.000 0.501 118 R N -0.265 120.252 120.500 0.029 0.000 2.075 118 R HA -0.107 4.243 4.340 0.016 0.000 0.232 118 R C 2.587 178.819 176.300 -0.112 0.000 1.126 118 R CA 1.075 57.166 56.100 -0.016 0.000 0.963 118 R CB -0.272 30.030 30.300 0.004 0.000 0.858 118 R HN 0.175 nan 8.270 nan 0.000 0.435 119 L N 1.050 122.165 121.223 -0.180 0.000 2.013 119 L HA -0.185 4.164 4.340 0.016 0.000 0.212 119 L C 1.826 178.403 176.870 -0.488 0.000 1.073 119 L CA 1.754 56.388 54.840 -0.344 0.000 0.753 119 L CB -0.348 41.440 42.059 -0.453 0.000 0.890 119 L HN 0.194 nan 8.230 nan 0.000 0.432 120 L N -1.125 119.842 121.223 -0.427 0.000 2.456 120 L HA -0.125 4.224 4.340 0.016 0.000 0.224 120 L C 1.676 178.470 176.870 -0.128 0.000 1.148 120 L CA 0.655 55.319 54.840 -0.294 0.000 0.825 120 L CB -0.434 41.489 42.059 -0.226 0.000 0.937 120 L HN 0.248 nan 8.230 nan 0.000 0.450 121 R N 0.018 120.437 120.500 -0.134 0.000 2.507 121 R HA 0.089 4.439 4.340 0.016 0.000 0.298 121 R C -0.309 175.982 176.300 -0.016 0.000 0.999 121 R CA -0.150 55.906 56.100 -0.074 0.000 1.082 121 R CB 0.379 30.614 30.300 -0.108 0.000 1.246 121 R HN 0.333 nan 8.270 nan 0.000 0.553 122 Q N -2.537 117.275 119.800 0.022 0.000 2.553 122 Q HA 0.565 4.914 4.340 0.016 0.000 0.293 122 Q C 0.065 176.150 176.000 0.141 0.000 1.038 122 Q CA -0.922 54.917 55.803 0.060 0.000 0.777 122 Q CB 1.232 29.996 28.738 0.044 0.000 1.487 122 Q HN -0.050 nan 8.270 nan 0.000 0.426 123 G N -0.313 108.558 108.800 0.119 0.000 3.651 123 G HA2 0.140 4.110 3.960 0.016 0.000 0.267 123 G HA3 0.140 4.110 3.960 0.016 0.000 0.267 123 G C 0.214 175.181 174.900 0.113 0.000 1.009 123 G CA -0.327 44.844 45.100 0.118 0.000 0.866 123 G HN 0.407 nan 8.290 nan 0.000 0.488 124 K N 0.079 120.552 120.400 0.122 0.000 2.242 124 K HA 0.097 4.426 4.320 0.016 0.000 0.200 124 K C 0.182 176.872 176.600 0.151 0.000 1.050 124 K CA 0.664 57.026 56.287 0.126 0.000 0.981 124 K CB 0.365 32.904 32.500 0.065 0.000 0.795 124 K HN 0.095 nan 8.250 nan 0.000 0.477 125 T N 1.822 116.468 114.554 0.154 0.000 2.771 125 T HA 0.275 4.635 4.350 0.016 0.000 0.281 125 T C -0.636 174.215 174.700 0.252 0.000 0.982 125 T CA -0.597 61.594 62.100 0.152 0.000 0.978 125 T CB 1.510 70.434 68.868 0.094 0.000 0.930 125 T HN -0.008 nan 8.240 nan 0.000 0.447 126 R N 3.159 123.783 120.500 0.207 0.000 2.294 126 R HA 0.635 4.985 4.340 0.016 0.000 0.319 126 R C -1.446 174.945 176.300 0.152 0.000 0.984 126 R CA -0.862 55.340 56.100 0.169 0.000 0.861 126 R CB 0.279 30.612 30.300 0.056 0.000 1.104 126 R HN 0.506 nan 8.270 nan 0.000 0.451 127 L N 5.670 127.017 121.223 0.207 0.000 2.322 127 L HA 0.609 4.959 4.340 0.016 0.000 0.281 127 L C -1.204 175.705 176.870 0.064 0.000 1.014 127 L CA -0.396 54.506 54.840 0.104 0.000 0.815 127 L CB 1.218 43.325 42.059 0.079 0.000 1.247 127 L HN 0.737 nan 8.230 nan 0.000 0.421 128 I N 5.499 126.074 120.570 0.009 0.000 2.404 128 I HA 0.822 5.001 4.170 0.016 0.000 0.293 128 I C 0.701 176.795 176.117 -0.038 0.000 0.992 128 I CA -0.165 61.119 61.300 -0.027 0.000 1.149 128 I CB 1.287 39.259 38.000 -0.046 0.000 1.315 128 I HN 0.886 nan 8.210 nan 0.000 0.446 129 G N 6.937 115.709 108.800 -0.047 0.000 2.466 129 G HA2 -0.088 3.881 3.960 0.016 0.000 0.316 129 G HA3 -0.088 3.881 3.960 0.016 0.000 0.316 129 G C -3.145 171.739 174.900 -0.028 0.000 1.270 129 G CA -0.936 44.135 45.100 -0.047 0.000 0.982 129 G HN 0.448 nan 8.290 nan 0.000 0.506 130 P HA 0.271 nan 4.420 nan 0.000 0.297 130 P C 0.399 177.680 177.300 -0.032 0.000 1.303 130 P CA 0.456 63.539 63.100 -0.028 0.000 0.753 130 P CB 0.276 31.969 31.700 -0.011 0.000 1.281 131 N N -2.311 116.371 118.700 -0.030 0.000 2.725 131 N HA -0.164 4.585 4.740 0.016 0.000 0.251 131 N C -0.783 174.706 175.510 -0.034 0.000 1.031 131 N CA 0.628 53.663 53.050 -0.024 0.000 0.720 131 N CB -1.833 36.645 38.487 -0.014 0.000 0.930 131 N HN 0.692 nan 8.380 nan 0.000 0.543 132 C N -2.330 116.942 119.300 -0.046 0.000 2.848 132 C HA 0.807 5.276 4.460 0.016 0.000 0.317 132 C C -1.220 173.749 174.990 -0.035 0.000 1.260 132 C CA -1.289 57.703 59.018 -0.044 0.000 1.656 132 C CB 1.794 29.500 27.740 -0.056 0.000 2.174 132 C HN 0.260 nan 8.230 nan 0.000 0.479 133 P HA 0.289 nan 4.420 nan 0.000 0.240 133 P C 0.812 178.114 177.300 0.004 0.000 1.190 133 P CA 1.710 64.830 63.100 0.033 0.000 0.781 133 P CB 0.282 32.056 31.700 0.124 0.000 0.931 134 G N -0.691 108.095 108.800 -0.023 0.000 2.416 134 G HA2 -0.014 3.956 3.960 0.016 0.000 0.203 134 G HA3 -0.014 3.956 3.960 0.016 0.000 0.203 134 G C -1.547 173.337 174.900 -0.028 0.000 1.227 134 G CA -0.236 44.839 45.100 -0.042 0.000 1.041 134 G HN 0.305 nan 8.290 nan 0.000 0.546 135 V N 0.195 120.082 119.914 -0.045 0.000 2.888 135 V HA 0.851 4.980 4.120 0.016 0.000 0.309 135 V C -0.940 175.102 176.094 -0.087 0.000 1.114 135 V CA -0.190 62.081 62.300 -0.048 0.000 0.940 135 V CB 1.657 33.451 31.823 -0.048 0.000 1.021 135 V HN 1.580 nan 8.190 nan 0.000 0.426 136 I N 5.050 125.556 120.570 -0.108 0.000 2.607 136 I HA 0.563 4.743 4.170 0.016 0.000 0.290 136 I C -1.565 174.486 176.117 -0.109 0.000 1.129 136 I CA -0.529 60.660 61.300 -0.184 0.000 1.042 136 I CB 2.052 39.794 38.000 -0.430 0.000 1.242 136 I HN 0.754 nan 8.210 nan 0.000 0.421 137 N N 8.792 127.466 118.700 -0.043 0.000 2.621 137 N HA 0.469 5.218 4.740 0.016 0.000 0.237 137 N C -2.759 172.804 175.510 0.087 0.000 0.997 137 N CA -2.215 50.863 53.050 0.046 0.000 0.918 137 N CB 1.274 39.831 38.487 0.117 0.000 1.122 137 N HN 0.218 nan 8.380 nan 0.000 0.510 138 P HA 0.038 nan 4.420 nan 0.000 0.257 138 P C 0.766 178.179 177.300 0.188 0.000 1.162 138 P CA 0.995 64.195 63.100 0.167 0.000 0.762 138 P CB 0.253 32.051 31.700 0.162 0.000 0.753 139 G N 2.929 111.872 108.800 0.239 0.000 2.212 139 G HA2 -0.307 3.662 3.960 0.016 0.000 0.266 139 G HA3 -0.307 3.662 3.960 0.016 0.000 0.266 139 G C 0.797 175.740 174.900 0.072 0.000 0.978 139 G CA 0.469 45.603 45.100 0.056 0.000 0.632 139 G HN 0.563 nan 8.290 nan 0.000 0.537 140 E N -1.930 118.374 120.200 0.173 0.000 2.444 140 E HA 0.350 4.709 4.350 0.016 0.000 0.203 140 E C 0.442 177.148 176.600 0.177 0.000 0.847 140 E CA 0.615 57.096 56.400 0.136 0.000 1.142 140 E CB 1.177 30.950 29.700 0.121 0.000 1.125 140 E HN 0.534 nan 8.360 nan 0.000 0.521 141 C N 1.835 121.257 119.300 0.204 0.000 2.752 141 C HA 0.409 4.879 4.460 0.016 0.000 0.360 141 C C -1.688 173.322 174.990 0.032 0.000 1.081 141 C CA -0.722 58.383 59.018 0.146 0.000 1.272 141 C CB 0.734 28.530 27.740 0.093 0.000 1.754 141 C HN 0.224 nan 8.230 nan 0.000 0.483 142 K N 6.355 126.729 120.400 -0.044 0.000 2.394 142 K HA 0.730 5.059 4.320 0.016 0.000 0.260 142 K C -1.343 175.190 176.600 -0.111 0.000 0.967 142 K CA -0.477 55.650 56.287 -0.266 0.000 0.855 142 K CB 0.757 32.829 32.500 -0.713 0.000 1.101 142 K HN 0.788 nan 8.250 nan 0.000 0.433 143 I N 4.758 125.277 120.570 -0.086 0.000 2.437 143 I HA 0.479 4.659 4.170 0.016 0.000 0.279 143 I C 0.198 176.297 176.117 -0.029 0.000 1.028 143 I CA -0.408 60.878 61.300 -0.024 0.000 1.142 143 I CB 1.405 39.393 38.000 -0.019 0.000 1.266 143 I HN 1.020 nan 8.210 nan 0.000 0.461 144 G N 5.566 114.380 108.800 0.024 0.000 2.278 144 G HA2 -0.011 3.958 3.960 0.016 0.000 0.265 144 G HA3 -0.011 3.958 3.960 0.016 0.000 0.265 144 G C -0.137 174.772 174.900 0.015 0.000 1.329 144 G CA -0.320 44.785 45.100 0.008 0.000 1.017 144 G HN 0.630 nan 8.290 nan 0.000 0.472 145 I N -1.042 119.506 120.570 -0.037 0.000 3.976 145 I HA 0.452 4.631 4.170 0.016 0.000 0.337 145 I C 1.082 177.244 176.117 0.075 0.000 1.359 145 I CA -0.432 60.828 61.300 -0.067 0.000 1.098 145 I CB 0.208 38.093 38.000 -0.191 0.000 1.027 145 I HN 0.568 nan 8.210 nan 0.000 0.394 146 M N 2.741 122.355 119.600 0.024 0.000 2.241 146 M HA 0.508 4.998 4.480 0.016 0.000 0.335 146 M C -2.694 173.505 176.300 -0.169 0.000 1.122 146 M CA -2.054 53.168 55.300 -0.131 0.000 1.164 146 M CB -0.688 31.881 32.600 -0.050 0.000 1.459 146 M HN -0.117 nan 8.290 nan 0.000 0.461 147 P HA 0.155 nan 4.420 nan 0.000 0.276 147 P C 0.737 178.006 177.300 -0.053 0.000 1.253 147 P CA 0.140 63.165 63.100 -0.126 0.000 0.766 147 P CB 0.351 31.927 31.700 -0.207 0.000 0.845 148 G N 3.441 112.288 108.800 0.078 0.000 2.432 148 G HA2 -0.256 3.714 3.960 0.016 0.000 0.219 148 G HA3 -0.256 3.714 3.960 0.016 0.000 0.219 148 G C 1.356 176.448 174.900 0.321 0.000 1.135 148 G CA 0.418 45.627 45.100 0.181 0.000 0.767 148 G HN 0.731 nan 8.290 nan 0.000 0.550 149 H N 1.009 120.199 119.070 0.200 0.000 2.521 149 H HA -0.003 4.563 4.556 0.016 0.000 0.286 149 H C 2.264 177.659 175.328 0.111 0.000 1.034 149 H CA 1.077 57.215 56.048 0.150 0.000 1.278 149 H CB -0.490 29.324 29.762 0.087 0.000 1.386 149 H HN 0.565 nan 8.280 nan 0.000 0.567 150 I N -0.790 119.498 120.570 -0.469 0.000 3.251 150 I HA 0.092 4.272 4.170 0.016 0.000 0.277 150 I C -0.052 175.948 176.117 -0.194 0.000 1.268 150 I CA -0.107 61.007 61.300 -0.310 0.000 1.449 150 I CB -0.462 37.282 38.000 -0.427 0.000 1.083 150 I HN -0.048 nan 8.210 nan 0.000 0.464 151 H N 2.718 121.772 119.070 -0.026 0.000 2.551 151 H HA 0.529 5.094 4.556 0.015 0.000 0.358 151 H C -0.243 175.119 175.328 0.056 0.000 1.151 151 H CA -0.311 55.752 56.048 0.025 0.000 1.374 151 H CB 0.887 30.675 29.762 0.044 0.000 1.473 151 H HN 0.070 nan 8.280 nan 0.000 0.574 152 K N 2.456 122.956 120.400 0.166 0.000 2.581 152 K HA 0.202 4.532 4.320 0.016 0.000 0.249 152 K C -1.003 175.657 176.600 0.100 0.000 0.966 152 K CA -1.061 55.291 56.287 0.109 0.000 0.811 152 K CB 1.425 33.958 32.500 0.055 0.000 1.223 152 K HN 0.426 nan 8.250 nan 0.000 0.438 153 K N 2.170 122.629 120.400 0.099 0.000 2.491 153 K HA 0.187 4.516 4.320 0.016 0.000 0.279 153 K C -0.040 176.599 176.600 0.065 0.000 1.026 153 K CA 1.232 57.572 56.287 0.089 0.000 1.070 153 K CB 0.262 32.812 32.500 0.083 0.000 0.887 153 K HN 0.819 nan 8.250 nan 0.000 0.481 154 G N 3.345 112.183 108.800 0.063 0.000 2.635 154 G HA2 0.182 4.151 3.960 0.016 0.000 0.194 154 G HA3 0.182 4.151 3.960 0.016 0.000 0.194 154 G C -0.526 174.403 174.900 0.048 0.000 1.198 154 G CA -0.672 44.454 45.100 0.044 0.000 0.972 154 G HN 0.474 nan 8.290 nan 0.000 0.520 155 R N -0.720 119.795 120.500 0.025 0.000 2.365 155 R HA 0.362 4.711 4.340 0.016 0.000 0.223 155 R C 0.092 176.410 176.300 0.030 0.000 0.899 155 R CA -0.009 56.125 56.100 0.056 0.000 1.059 155 R CB 0.591 30.958 30.300 0.111 0.000 1.086 155 R HN 0.207 nan 8.270 nan 0.000 0.522 156 I N 1.253 121.797 120.570 -0.044 0.000 2.336 156 I HA 0.299 4.478 4.170 0.016 0.000 0.292 156 I C 0.701 176.699 176.117 -0.198 0.000 0.991 156 I CA -0.858 60.386 61.300 -0.093 0.000 1.227 156 I CB 1.101 39.038 38.000 -0.105 0.000 1.366 156 I HN 0.017 nan 8.210 nan 0.000 0.466 157 G N 7.036 115.577 108.800 -0.432 0.000 2.356 157 G HA2 0.668 4.637 3.960 0.016 0.000 0.298 157 G HA3 0.668 4.637 3.960 0.016 0.000 0.298 157 G C -0.497 173.983 174.900 -0.700 0.000 1.145 157 G CA -0.359 44.149 45.100 -0.986 0.000 0.850 157 G HN 0.515 nan 8.290 nan 0.000 0.487 158 I N 1.774 122.186 120.570 -0.263 0.000 2.466 158 I HA 0.382 4.562 4.170 0.016 0.000 0.289 158 I C -0.737 175.565 176.117 0.307 0.000 1.026 158 I CA -1.053 60.279 61.300 0.054 0.000 1.078 158 I CB 2.292 40.338 38.000 0.076 0.000 1.249 158 I HN 0.292 nan 8.210 nan 0.000 0.429 159 V N 5.467 125.608 119.914 0.378 0.000 2.656 159 V HA 0.759 4.889 4.120 0.016 0.000 0.307 159 V C -0.881 175.426 176.094 0.355 0.000 1.051 159 V CA 0.044 62.566 62.300 0.370 0.000 0.893 159 V CB 2.116 34.197 31.823 0.431 0.000 0.999 159 V HN 0.797 nan 8.190 nan 0.000 0.426 160 S N 4.806 120.649 115.700 0.238 0.000 2.541 160 S HA 0.555 5.035 4.470 0.016 0.000 0.271 160 S C 0.268 174.916 174.600 0.081 0.000 1.133 160 S CA -0.707 57.634 58.200 0.235 0.000 0.876 160 S CB 2.126 65.417 63.200 0.152 0.000 1.105 160 S HN 0.829 nan 8.310 nan 0.000 0.470 161 R N 1.149 121.716 120.500 0.111 0.000 2.313 161 R HA 0.169 4.519 4.340 0.016 0.000 0.199 161 R C 0.406 176.704 176.300 -0.003 0.000 0.958 161 R CA 0.492 56.581 56.100 -0.018 0.000 1.047 161 R CB 0.172 30.486 30.300 0.024 0.000 0.955 161 R HN 0.687 nan 8.270 nan 0.000 0.481 162 S N -2.469 113.243 115.700 0.019 0.000 2.677 162 S HA 0.612 5.091 4.470 0.016 0.000 0.304 162 S C 0.735 175.290 174.600 -0.076 0.000 1.108 162 S CA -0.701 57.487 58.200 -0.020 0.000 0.944 162 S CB 1.985 65.184 63.200 -0.001 0.000 1.127 162 S HN 0.056 nan 8.310 nan 0.000 0.511 163 G N 0.731 109.452 108.800 -0.132 0.000 2.682 163 G HA2 0.079 4.048 3.960 0.016 0.000 0.221 163 G HA3 0.079 4.048 3.960 0.016 0.000 0.221 163 G C 1.414 175.912 174.900 -0.670 0.000 1.386 163 G CA 0.763 45.709 45.100 -0.257 0.000 0.909 163 G HN 1.007 nan 8.290 nan 0.000 0.558 164 T N -0.037 114.137 114.554 -0.634 0.000 2.849 164 T HA -0.114 4.245 4.350 0.016 0.000 0.270 164 T C 2.312 176.720 174.700 -0.486 0.000 1.066 164 T CA 1.404 63.013 62.100 -0.819 0.000 1.130 164 T CB -0.236 68.467 68.868 -0.274 0.000 0.864 164 T HN 0.077 nan 8.240 nan 0.000 0.481 165 L N 2.004 123.071 121.223 -0.261 0.000 2.131 165 L HA 0.013 4.363 4.340 0.016 0.000 0.210 165 L C 2.477 179.291 176.870 -0.093 0.000 1.092 165 L CA 1.836 56.607 54.840 -0.116 0.000 0.759 165 L CB -1.372 40.681 42.059 -0.011 0.000 0.903 165 L HN 0.295 nan 8.230 nan 0.000 0.435 166 T N -1.003 113.470 114.554 -0.136 0.000 2.759 166 T HA -0.205 4.154 4.350 0.016 0.000 0.269 166 T C 1.683 176.448 174.700 0.108 0.000 1.042 166 T CA 1.681 63.781 62.100 0.000 0.000 1.140 166 T CB -0.478 68.418 68.868 0.046 0.000 0.864 166 T HN 0.297 nan 8.240 nan 0.000 0.455 167 Y N 1.785 122.087 120.300 0.003 0.000 2.333 167 Y HA -0.014 4.546 4.550 0.016 0.000 0.290 167 Y C 2.483 178.363 175.900 -0.033 0.000 1.144 167 Y CA -0.263 57.812 58.100 -0.042 0.000 1.228 167 Y CB -0.857 37.576 38.460 -0.045 0.000 0.985 167 Y HN 0.221 nan 8.280 nan 0.000 0.542 168 E N 0.041 120.299 120.200 0.096 0.000 2.051 168 E HA -0.146 4.213 4.350 0.016 0.000 0.192 168 E C 2.458 179.084 176.600 0.044 0.000 0.991 168 E CA 1.163 57.596 56.400 0.056 0.000 0.799 168 E CB -0.367 29.317 29.700 -0.026 0.000 0.748 168 E HN 0.393 nan 8.360 nan 0.000 0.449 169 A N 0.800 123.638 122.820 0.029 0.000 1.930 169 A HA -0.104 4.226 4.320 0.016 0.000 0.217 169 A C 2.588 180.175 177.584 0.005 0.000 1.175 169 A CA 1.186 53.233 52.037 0.016 0.000 0.627 169 A CB -0.511 18.512 19.000 0.038 0.000 0.815 169 A HN 0.123 nan 8.150 nan 0.000 0.443 170 V N -0.443 119.479 119.914 0.015 0.000 2.270 170 V HA -0.272 3.857 4.120 0.016 0.000 0.245 170 V C 2.485 178.541 176.094 -0.064 0.000 1.043 170 V CA 2.127 64.390 62.300 -0.062 0.000 1.014 170 V CB -0.977 30.711 31.823 -0.224 0.000 0.645 170 V HN 0.799 nan 8.190 nan 0.000 0.447 171 H N 0.064 119.062 119.070 -0.121 0.000 2.319 171 H HA -0.214 4.351 4.556 0.015 0.000 0.299 171 H C 2.432 177.714 175.328 -0.076 0.000 1.092 171 H CA 2.250 58.236 56.048 -0.103 0.000 1.302 171 H CB 0.184 29.902 29.762 -0.074 0.000 1.373 171 H HN 0.505 nan 8.280 nan 0.000 0.497 172 Q N -0.357 119.353 119.800 -0.150 0.000 2.124 172 Q HA -0.112 4.237 4.340 0.016 0.000 0.202 172 Q C 2.423 178.323 176.000 -0.166 0.000 0.977 172 Q CA 2.220 57.911 55.803 -0.186 0.000 0.850 172 Q CB 0.055 28.736 28.738 -0.096 0.000 0.901 172 Q HN 0.617 nan 8.270 nan 0.000 0.429 173 T N -3.135 111.346 114.554 -0.121 0.000 2.985 173 T HA -0.012 4.348 4.350 0.016 0.000 0.266 173 T C 1.906 176.539 174.700 -0.112 0.000 1.076 173 T CA 1.229 63.264 62.100 -0.109 0.000 1.135 173 T CB -0.242 68.574 68.868 -0.086 0.000 0.890 173 T HN 0.048 nan 8.240 nan 0.000 0.480 174 T N 2.195 116.676 114.554 -0.121 0.000 2.770 174 T HA -0.055 4.305 4.350 0.016 0.000 0.263 174 T C 2.141 176.761 174.700 -0.133 0.000 1.039 174 T CA 1.267 63.307 62.100 -0.100 0.000 1.142 174 T CB -0.327 68.491 68.868 -0.082 0.000 0.868 174 T HN 0.482 nan 8.240 nan 0.000 0.435 175 Q N 0.614 120.279 119.800 -0.224 0.000 2.135 175 Q HA -0.085 4.264 4.340 0.016 0.000 0.204 175 Q C 2.298 178.201 176.000 -0.162 0.000 0.981 175 Q CA 1.473 57.145 55.803 -0.217 0.000 0.856 175 Q CB -0.308 28.245 28.738 -0.308 0.000 0.902 175 Q HN 0.561 nan 8.270 nan 0.000 0.425 176 V N -3.290 116.526 119.914 -0.165 0.000 3.620 176 V HA 0.365 4.495 4.120 0.016 0.000 0.286 176 V C 1.043 177.080 176.094 -0.094 0.000 1.288 176 V CA 0.631 62.831 62.300 -0.168 0.000 1.178 176 V CB -0.534 31.158 31.823 -0.217 0.000 0.986 176 V HN 0.436 nan 8.190 nan 0.000 0.431 177 G N 0.698 109.452 108.800 -0.077 0.000 2.168 177 G HA2 -0.314 3.656 3.960 0.016 0.000 0.263 177 G HA3 -0.314 3.656 3.960 0.016 0.000 0.263 177 G C 0.523 175.401 174.900 -0.037 0.000 0.977 177 G CA 0.834 45.910 45.100 -0.040 0.000 0.659 177 G HN 0.557 nan 8.290 nan 0.000 0.533 178 L N 0.176 121.357 121.223 -0.069 0.000 2.162 178 L HA 0.407 4.757 4.340 0.016 0.000 0.205 178 L C 2.033 178.859 176.870 -0.072 0.000 1.086 178 L CA 1.043 55.816 54.840 -0.112 0.000 0.778 178 L CB -0.619 41.298 42.059 -0.236 0.000 0.928 178 L HN 1.167 nan 8.230 nan 0.000 0.446 179 G N 0.092 108.859 108.800 -0.054 0.000 2.796 179 G HA2 -0.212 3.757 3.960 0.016 0.000 0.226 179 G HA3 -0.212 3.757 3.960 0.016 0.000 0.226 179 G C -0.810 174.083 174.900 -0.012 0.000 1.381 179 G CA -0.610 44.481 45.100 -0.014 0.000 0.867 179 G HN 0.261 nan 8.290 nan 0.000 0.552 180 Q N -0.892 118.927 119.800 0.032 0.000 2.375 180 Q HA 0.685 5.035 4.340 0.016 0.000 0.271 180 Q C 1.022 177.051 176.000 0.049 0.000 1.074 180 Q CA -0.151 55.670 55.803 0.030 0.000 0.808 180 Q CB 2.011 30.797 28.738 0.080 0.000 1.327 180 Q HN 0.947 nan 8.270 nan 0.000 0.441 181 S N 1.290 117.003 115.700 0.021 0.000 2.356 181 S HA 0.215 4.694 4.470 0.016 0.000 0.219 181 S C 0.280 174.920 174.600 0.066 0.000 1.036 181 S CA 0.344 58.590 58.200 0.076 0.000 0.965 181 S CB 0.215 63.470 63.200 0.091 0.000 0.864 181 S HN 0.466 nan 8.310 nan 0.000 0.471 182 L N -0.143 121.080 121.223 0.000 0.000 2.513 182 L HA 0.610 4.960 4.340 0.016 0.000 0.261 182 L C -1.813 175.102 176.870 0.075 0.000 0.945 182 L CA -0.554 54.277 54.840 -0.016 0.000 0.848 182 L CB 2.000 43.951 42.059 -0.180 0.000 1.334 182 L HN 0.413 nan 8.230 nan 0.000 0.407 183 C N 4.690 124.037 119.300 0.079 0.000 2.369 183 C HA 0.905 5.374 4.460 0.016 0.000 0.322 183 C C -0.978 174.073 174.990 0.103 0.000 1.258 183 C CA -0.369 58.731 59.018 0.135 0.000 1.487 183 C CB 0.771 28.611 27.740 0.167 0.000 2.165 183 C HN 0.602 nan 8.230 nan 0.000 0.483 184 V N 5.476 125.474 119.914 0.140 0.000 2.483 184 V HA 0.646 4.776 4.120 0.016 0.000 0.297 184 V C 0.685 176.813 176.094 0.056 0.000 1.027 184 V CA -0.187 62.147 62.300 0.057 0.000 0.855 184 V CB 1.666 33.483 31.823 -0.009 0.000 0.995 184 V HN 1.078 nan 8.190 nan 0.000 0.424 185 G N 3.887 112.702 108.800 0.026 0.000 2.404 185 G HA2 0.490 4.460 3.960 0.016 0.000 0.316 185 G HA3 0.490 4.460 3.960 0.016 0.000 0.316 185 G C 0.716 175.584 174.900 -0.052 0.000 1.074 185 G CA -0.427 44.678 45.100 0.007 0.000 0.989 185 G HN 0.954 nan 8.290 nan 0.000 0.430 186 I N 1.211 121.716 120.570 -0.107 0.000 3.428 186 I HA 0.398 4.577 4.170 0.016 0.000 0.286 186 I C 0.954 176.987 176.117 -0.140 0.000 1.287 186 I CA 0.352 61.555 61.300 -0.162 0.000 1.396 186 I CB -0.419 37.402 38.000 -0.298 0.000 1.062 186 I HN 0.665 nan 8.210 nan 0.000 0.471 187 G N 0.758 109.495 108.800 -0.106 0.000 2.690 187 G HA2 -0.090 3.879 3.960 0.016 0.000 0.686 187 G HA3 -0.090 3.879 3.960 0.016 0.000 0.686 187 G C 0.227 175.077 174.900 -0.083 0.000 1.277 187 G CA -0.503 44.549 45.100 -0.080 0.000 0.799 187 G HN 0.503 nan 8.290 nan 0.000 0.613 188 G N -0.224 108.542 108.800 -0.056 0.000 3.284 188 G HA2 0.436 4.405 3.960 0.016 0.000 0.236 188 G HA3 0.436 4.405 3.960 0.016 0.000 0.236 188 G C 0.101 174.970 174.900 -0.051 0.000 1.158 188 G CA 0.667 45.737 45.100 -0.049 0.000 0.774 188 G HN 0.678 nan 8.290 nan 0.000 0.545 189 D N 0.391 120.758 120.400 -0.054 0.000 2.312 189 D HA 0.271 4.921 4.640 0.016 0.000 0.248 189 D C -1.016 175.223 176.300 -0.102 0.000 1.086 189 D CA -1.954 52.019 54.000 -0.045 0.000 0.948 189 D CB 2.150 42.947 40.800 -0.005 0.000 1.162 189 D HN -0.064 nan 8.370 nan 0.000 0.446 190 P HA -0.015 nan 4.420 nan 0.000 0.218 190 P C -0.191 176.756 177.300 -0.589 0.000 1.152 190 P CA 0.719 63.581 63.100 -0.397 0.000 0.826 190 P CB 0.297 31.711 31.700 -0.477 0.000 0.790 191 F N 1.410 121.341 119.950 -0.031 0.000 2.427 191 F HA 0.368 4.896 4.527 0.001 0.000 0.348 191 F C 0.692 176.466 175.800 -0.043 0.000 1.125 191 F CA -0.753 57.227 58.000 -0.034 0.000 0.989 191 F CB 0.924 39.907 39.000 -0.028 0.000 1.165 191 F HN -0.037 nan 8.300 nan 0.000 0.442 192 N N -0.107 118.643 118.700 0.085 0.000 2.853 192 N HA 0.507 5.256 4.740 0.016 0.000 0.258 192 N C 0.237 175.759 175.510 0.021 0.000 1.444 192 N CA -0.849 52.218 53.050 0.027 0.000 0.837 192 N CB 0.952 39.419 38.487 -0.034 0.000 1.489 192 N HN 0.395 nan 8.380 nan 0.000 0.529 193 G N -1.779 107.032 108.800 0.018 0.000 2.939 193 G HA2 0.225 4.194 3.960 0.016 0.000 0.210 193 G HA3 0.225 4.194 3.960 0.016 0.000 0.210 193 G C -0.521 174.460 174.900 0.135 0.000 1.160 193 G CA 0.434 45.576 45.100 0.070 0.000 0.770 193 G HN 0.587 nan 8.290 nan 0.000 0.543 194 T N 0.728 115.292 114.554 0.017 0.000 3.032 194 T HA 0.443 4.802 4.350 0.016 0.000 0.312 194 T C -1.424 173.195 174.700 -0.135 0.000 1.078 194 T CA -0.729 61.347 62.100 -0.040 0.000 1.028 194 T CB 2.532 71.352 68.868 -0.079 0.000 1.091 194 T HN 0.284 nan 8.240 nan 0.000 0.457 195 D N 0.926 121.235 120.400 -0.151 0.000 2.616 195 D HA 0.434 5.084 4.640 0.016 0.000 0.260 195 D C 0.806 176.960 176.300 -0.243 0.000 1.158 195 D CA -1.148 52.712 54.000 -0.232 0.000 1.085 195 D CB 0.235 40.967 40.800 -0.115 0.000 1.222 195 D HN 0.301 nan 8.370 nan 0.000 0.626 196 F N -0.365 119.527 119.950 -0.097 0.000 2.171 196 F HA -0.095 4.440 4.527 0.013 0.000 0.300 196 F C 2.731 178.403 175.800 -0.214 0.000 1.090 196 F CA 1.810 59.744 58.000 -0.109 0.000 1.293 196 F CB -1.069 37.904 39.000 -0.045 0.000 1.013 196 F HN 0.512 nan 8.300 nan 0.000 0.486 197 T N -2.530 111.968 114.554 -0.092 0.000 2.746 197 T HA -0.197 4.162 4.350 0.016 0.000 0.267 197 T C 1.648 175.995 174.700 -0.588 0.000 1.039 197 T CA 1.580 63.378 62.100 -0.503 0.000 1.142 197 T CB -0.596 67.959 68.868 -0.522 0.000 0.866 197 T HN 0.127 nan 8.240 nan 0.000 0.444 198 D N 1.008 121.196 120.400 -0.353 0.000 2.106 198 D HA -0.097 4.552 4.640 0.016 0.000 0.191 198 D C 2.429 178.514 176.300 -0.358 0.000 0.997 198 D CA 1.511 55.318 54.000 -0.322 0.000 0.834 198 D CB -0.781 39.874 40.800 -0.241 0.000 0.956 198 D HN 0.494 nan 8.370 nan 0.000 0.448 199 C N 0.511 119.598 119.300 -0.356 0.000 2.446 199 C HA -0.032 4.438 4.460 0.016 0.000 0.277 199 C C 2.994 177.614 174.990 -0.617 0.000 1.275 199 C CA -0.007 58.678 59.018 -0.555 0.000 1.727 199 C CB -1.110 26.338 27.740 -0.488 0.000 2.010 199 C HN 0.350 nan 8.230 nan 0.000 0.486 200 L N 0.693 121.740 121.223 -0.294 0.000 2.042 200 L HA -0.197 4.153 4.340 0.016 0.000 0.210 200 L C 2.775 179.663 176.870 0.031 0.000 1.076 200 L CA 1.676 56.506 54.840 -0.016 0.000 0.749 200 L CB -0.800 41.298 42.059 0.064 0.000 0.893 200 L HN 0.467 nan 8.230 nan 0.000 0.432 201 E N 0.516 120.604 120.200 -0.186 0.000 2.051 201 E HA -0.244 4.115 4.350 0.016 0.000 0.192 201 E C 2.291 178.898 176.600 0.011 0.000 0.991 201 E CA 1.272 57.681 56.400 0.015 0.000 0.799 201 E CB 0.140 29.780 29.700 -0.101 0.000 0.748 201 E HN 0.314 nan 8.360 nan 0.000 0.449 202 I N 0.833 121.333 120.570 -0.117 0.000 2.179 202 I HA -0.257 3.922 4.170 0.016 0.000 0.242 202 I C 2.267 178.469 176.117 0.142 0.000 1.088 202 I CA 1.198 62.474 61.300 -0.041 0.000 1.357 202 I CB -1.403 36.488 38.000 -0.182 0.000 1.051 202 I HN 0.135 nan 8.210 nan 0.000 0.409 203 F N 0.946 120.948 119.950 0.088 0.000 2.126 203 F HA -0.160 4.377 4.527 0.016 0.000 0.299 203 F C 2.538 178.409 175.800 0.117 0.000 1.096 203 F CA 0.911 58.975 58.000 0.107 0.000 1.255 203 F CB -1.457 37.598 39.000 0.091 0.000 0.997 203 F HN 0.021 nan 8.300 nan 0.000 0.479 204 L N -0.413 120.999 121.223 0.314 0.000 2.141 204 L HA -0.186 4.163 4.340 0.016 0.000 0.209 204 L C 1.649 178.612 176.870 0.155 0.000 1.094 204 L CA 1.076 56.046 54.840 0.216 0.000 0.763 204 L CB -0.585 41.600 42.059 0.209 0.000 0.908 204 L HN 0.148 nan 8.230 nan 0.000 0.437 205 N N -0.586 118.204 118.700 0.150 0.000 2.336 205 N HA -0.031 4.718 4.740 0.016 0.000 0.189 205 N C 0.066 175.644 175.510 0.114 0.000 1.113 205 N CA 0.293 53.405 53.050 0.103 0.000 0.858 205 N CB 0.028 38.556 38.487 0.069 0.000 0.970 205 N HN 0.215 nan 8.380 nan 0.000 0.471 206 D N 1.028 121.536 120.400 0.181 0.000 2.347 206 D HA 0.186 4.836 4.640 0.016 0.000 0.235 206 D C -1.692 174.693 176.300 0.141 0.000 1.149 206 D CA -2.135 51.981 54.000 0.193 0.000 0.850 206 D CB 1.700 42.731 40.800 0.386 0.000 1.061 206 D HN -0.065 nan 8.370 nan 0.000 0.487 207 P HA -0.081 nan 4.420 nan 0.000 0.218 207 P C 0.839 178.187 177.300 0.081 0.000 1.148 207 P CA 0.990 64.128 63.100 0.063 0.000 0.822 207 P CB 0.188 31.909 31.700 0.035 0.000 0.784 208 A N -1.396 121.487 122.820 0.106 0.000 2.119 208 A HA -0.008 4.322 4.320 0.016 0.000 0.217 208 A C 1.123 178.787 177.584 0.133 0.000 1.153 208 A CA 1.068 53.178 52.037 0.121 0.000 0.692 208 A CB -1.239 17.849 19.000 0.147 0.000 0.799 208 A HN 0.133 nan 8.150 nan 0.000 0.458 209 T N 1.050 115.693 114.554 0.148 0.000 2.747 209 T HA 0.288 4.647 4.350 0.016 0.000 0.301 209 T C 0.485 175.241 174.700 0.094 0.000 0.952 209 T CA -0.136 62.022 62.100 0.096 0.000 0.983 209 T CB 0.975 69.896 68.868 0.087 0.000 0.930 209 T HN 0.475 nan 8.240 nan 0.000 0.494 210 E N 1.906 122.183 120.200 0.127 0.000 2.340 210 E HA 0.215 4.574 4.350 0.016 0.000 0.194 210 E C 1.142 177.818 176.600 0.127 0.000 0.996 210 E CA -0.298 56.171 56.400 0.115 0.000 0.869 210 E CB 0.576 30.376 29.700 0.168 0.000 0.835 210 E HN 0.679 nan 8.360 nan 0.000 0.493 211 G N 0.659 109.611 108.800 0.254 0.000 2.690 211 G HA2 0.639 4.608 3.960 0.016 0.000 0.293 211 G HA3 0.639 4.608 3.960 0.016 0.000 0.293 211 G C -1.304 173.632 174.900 0.060 0.000 1.399 211 G CA -0.688 44.567 45.100 0.259 0.000 0.890 211 G HN -0.045 nan 8.290 nan 0.000 0.485 212 I N 0.252 120.846 120.570 0.040 0.000 2.647 212 I HA 0.483 4.663 4.170 0.016 0.000 0.295 212 I C -0.723 175.402 176.117 0.014 0.000 1.078 212 I CA -0.762 60.508 61.300 -0.049 0.000 1.048 212 I CB 2.618 40.636 38.000 0.030 0.000 1.239 212 I HN 0.206 nan 8.210 nan 0.000 0.421 213 I N 5.984 126.552 120.570 -0.004 0.000 2.406 213 I HA 0.429 4.609 4.170 0.016 0.000 0.290 213 I C -0.962 175.212 176.117 0.095 0.000 0.999 213 I CA -0.620 60.709 61.300 0.048 0.000 1.124 213 I CB 2.098 40.123 38.000 0.042 0.000 1.289 213 I HN 0.361 nan 8.210 nan 0.000 0.441 214 L N 8.022 129.293 121.223 0.079 0.000 2.319 214 L HA 0.617 4.967 4.340 0.016 0.000 0.281 214 L C -1.132 175.765 176.870 0.045 0.000 1.005 214 L CA -0.349 54.526 54.840 0.058 0.000 0.828 214 L CB 1.074 43.077 42.059 -0.094 0.000 1.227 214 L HN 0.500 nan 8.230 nan 0.000 0.415 215 I N 5.130 125.800 120.570 0.167 0.000 2.339 215 I HA 0.595 4.774 4.170 0.016 0.000 0.290 215 I C 0.564 176.812 176.117 0.219 0.000 0.994 215 I CA -0.265 61.143 61.300 0.181 0.000 1.191 215 I CB 1.589 39.721 38.000 0.219 0.000 1.343 215 I HN 0.698 nan 8.210 nan 0.000 0.458 216 G N 4.858 113.704 108.800 0.078 0.000 3.211 216 G HA2 0.847 4.816 3.960 0.016 0.000 0.262 216 G HA3 0.847 4.816 3.960 0.016 0.000 0.262 216 G C -1.271 173.650 174.900 0.035 0.000 1.352 216 G CA -0.325 44.859 45.100 0.139 0.000 1.004 216 G HN 0.654 nan 8.290 nan 0.000 0.559 217 E N -1.920 118.299 120.200 0.031 0.000 2.435 217 E HA 0.351 4.711 4.350 0.016 0.000 0.277 217 E C -0.384 176.206 176.600 -0.017 0.000 1.106 217 E CA -0.989 55.400 56.400 -0.019 0.000 0.868 217 E CB 0.870 30.581 29.700 0.017 0.000 1.454 217 E HN 0.780 nan 8.360 nan 0.000 0.452 218 I N -0.956 119.597 120.570 -0.028 0.000 3.161 218 I HA 0.518 4.697 4.170 0.016 0.000 0.284 218 I C 0.704 176.812 176.117 -0.016 0.000 1.252 218 I CA 0.698 61.982 61.300 -0.026 0.000 1.374 218 I CB -0.254 37.731 38.000 -0.024 0.000 1.359 218 I HN 0.888 nan 8.210 nan 0.000 0.606 219 G N 1.946 110.734 108.800 -0.020 0.000 2.785 219 G HA2 0.423 4.392 3.960 0.016 0.000 0.686 219 G HA3 0.423 4.392 3.960 0.016 0.000 0.686 219 G C 0.050 174.933 174.900 -0.028 0.000 1.155 219 G CA -0.313 44.771 45.100 -0.028 0.000 0.760 219 G HN 2.467 nan 8.290 nan 0.000 0.624 220 G N 0.679 109.453 108.800 -0.044 0.000 2.697 220 G HA2 0.071 4.040 3.960 0.016 0.000 0.240 220 G HA3 0.071 4.040 3.960 0.016 0.000 0.240 220 G C 0.586 175.477 174.900 -0.015 0.000 1.346 220 G CA 0.759 45.829 45.100 -0.049 0.000 0.887 220 G HN 2.578 nan 8.290 nan 0.000 0.569 221 N N -1.258 117.441 118.700 -0.001 0.000 2.307 221 N HA 0.493 5.242 4.740 0.016 0.000 0.248 221 N C 1.519 177.062 175.510 0.055 0.000 1.322 221 N CA 0.788 53.850 53.050 0.020 0.000 0.861 221 N CB 0.739 39.234 38.487 0.012 0.000 1.303 221 N HN 0.970 nan 8.380 nan 0.000 0.498 222 A N 1.328 124.204 122.820 0.093 0.000 1.933 222 A HA -0.125 4.204 4.320 0.016 0.000 0.218 222 A C 1.972 179.711 177.584 0.259 0.000 1.175 222 A CA 1.369 53.521 52.037 0.191 0.000 0.628 222 A CB -0.293 18.834 19.000 0.211 0.000 0.814 222 A HN 0.315 nan 8.150 nan 0.000 0.444 223 E N 0.099 120.391 120.200 0.153 0.000 2.072 223 E HA -0.125 4.234 4.350 0.016 0.000 0.191 223 E C 1.905 178.485 176.600 -0.034 0.000 0.985 223 E CA 1.474 57.837 56.400 -0.062 0.000 0.801 223 E CB -0.233 29.393 29.700 -0.124 0.000 0.750 223 E HN 0.700 nan 8.360 nan 0.000 0.452 224 E N 0.315 120.518 120.200 0.006 0.000 2.106 224 E HA -0.112 4.247 4.350 0.016 0.000 0.192 224 E C 1.548 178.172 176.600 0.041 0.000 0.984 224 E CA 1.136 57.542 56.400 0.011 0.000 0.806 224 E CB -0.173 29.534 29.700 0.011 0.000 0.750 224 E HN 0.310 nan 8.360 nan 0.000 0.458 225 N N 0.016 118.756 118.700 0.066 0.000 2.244 225 N HA -0.106 4.643 4.740 0.016 0.000 0.183 225 N C 1.701 177.288 175.510 0.129 0.000 1.016 225 N CA 0.733 53.839 53.050 0.094 0.000 0.866 225 N CB -0.066 38.477 38.487 0.094 0.000 0.980 225 N HN 0.140 nan 8.380 nan 0.000 0.430 226 A N 1.197 124.082 122.820 0.108 0.000 1.930 226 A HA 0.012 4.341 4.320 0.016 0.000 0.217 226 A C 2.325 179.994 177.584 0.142 0.000 1.175 226 A CA 1.550 53.659 52.037 0.121 0.000 0.627 226 A CB -0.760 18.239 19.000 -0.003 0.000 0.815 226 A HN 0.329 nan 8.150 nan 0.000 0.443 227 A N -0.314 122.544 122.820 0.063 0.000 1.902 227 A HA -0.154 4.175 4.320 0.016 0.000 0.217 227 A C 1.949 179.575 177.584 0.071 0.000 1.181 227 A CA 1.741 53.807 52.037 0.048 0.000 0.623 227 A CB -0.400 18.603 19.000 0.006 0.000 0.818 227 A HN 0.454 nan 8.150 nan 0.000 0.443 228 E N -0.838 119.413 120.200 0.086 0.000 2.051 228 E HA -0.174 4.185 4.350 0.016 0.000 0.192 228 E C 1.764 178.423 176.600 0.098 0.000 0.991 228 E CA 1.121 57.563 56.400 0.071 0.000 0.799 228 E CB -0.637 29.108 29.700 0.076 0.000 0.748 228 E HN 0.667 nan 8.360 nan 0.000 0.449 229 F N 1.520 121.504 119.950 0.056 0.000 2.120 229 F HA -0.202 4.334 4.527 0.015 0.000 0.300 229 F C 2.173 178.048 175.800 0.126 0.000 1.095 229 F CA 1.268 59.350 58.000 0.136 0.000 1.249 229 F CB -0.220 38.873 39.000 0.154 0.000 0.995 229 F HN -0.067 nan 8.300 nan 0.000 0.480 230 L N -0.150 121.167 121.223 0.157 0.000 2.093 230 L HA -0.199 4.151 4.340 0.016 0.000 0.208 230 L C 2.405 179.236 176.870 -0.064 0.000 1.085 230 L CA 1.326 56.199 54.840 0.054 0.000 0.755 230 L CB -0.639 41.488 42.059 0.113 0.000 0.904 230 L HN 0.047 nan 8.230 nan 0.000 0.435 231 K N -0.322 120.038 120.400 -0.065 0.000 2.097 231 K HA -0.210 4.119 4.320 0.016 0.000 0.206 231 K C 2.183 178.673 176.600 -0.183 0.000 1.049 231 K CA 1.365 57.596 56.287 -0.093 0.000 0.933 231 K CB -0.062 32.398 32.500 -0.068 0.000 0.717 231 K HN 0.367 nan 8.250 nan 0.000 0.442 232 Q N -0.768 118.844 119.800 -0.313 0.000 2.137 232 Q HA -0.064 4.286 4.340 0.016 0.000 0.198 232 Q C 1.422 177.005 176.000 -0.695 0.000 0.960 232 Q CA 0.915 56.393 55.803 -0.541 0.000 0.847 232 Q CB 0.332 28.607 28.738 -0.772 0.000 0.915 232 Q HN 0.466 nan 8.270 nan 0.000 0.448 233 H N -1.884 116.969 119.070 -0.361 0.000 2.705 233 H HA 0.186 4.751 4.556 0.015 0.000 0.269 233 H C 0.308 175.527 175.328 -0.182 0.000 0.998 233 H CA 0.322 56.169 56.048 -0.334 0.000 1.193 233 H CB 0.584 29.976 29.762 -0.617 0.000 1.485 233 H HN 0.108 nan 8.280 nan 0.000 0.521 234 N N 0.045 118.715 118.700 -0.051 0.000 2.451 234 N HA 0.035 4.784 4.740 0.016 0.000 0.271 234 N C 0.057 175.554 175.510 -0.023 0.000 1.410 234 N CA 0.011 53.060 53.050 -0.002 0.000 0.884 234 N CB 0.597 39.111 38.487 0.045 0.000 1.332 234 N HN -0.171 nan 8.380 nan 0.000 0.498 235 S N -0.727 114.942 115.700 -0.052 0.000 2.554 235 S HA 0.531 5.010 4.470 0.016 0.000 0.226 235 S C 0.145 174.720 174.600 -0.041 0.000 0.980 235 S CA 0.288 58.459 58.200 -0.048 0.000 0.939 235 S CB -0.026 63.133 63.200 -0.067 0.000 0.832 235 S HN 0.651 nan 8.310 nan 0.000 0.486 236 G N 2.258 111.036 108.800 -0.036 0.000 2.640 236 G HA2 -0.060 3.910 3.960 0.016 0.000 0.686 236 G HA3 -0.060 3.910 3.960 0.016 0.000 0.686 236 G C -1.901 172.980 174.900 -0.032 0.000 1.229 236 G CA -0.439 44.643 45.100 -0.030 0.000 0.796 236 G HN 0.095 nan 8.290 nan 0.000 0.654 237 P HA 0.027 nan 4.420 nan 0.000 0.223 237 P C 0.746 178.036 177.300 -0.016 0.000 1.151 237 P CA 0.916 64.005 63.100 -0.019 0.000 0.787 237 P CB 0.157 31.847 31.700 -0.016 0.000 0.788 238 K N 0.441 120.834 120.400 -0.011 0.000 2.218 238 K HA 0.379 4.708 4.320 0.016 0.000 0.276 238 K C -0.579 176.016 176.600 -0.007 0.000 1.022 238 K CA -0.421 55.864 56.287 -0.004 0.000 0.946 238 K CB 0.676 33.183 32.500 0.012 0.000 1.000 238 K HN -0.224 nan 8.250 nan 0.000 0.468 239 S N 2.805 118.499 115.700 -0.011 0.000 2.536 239 S HA 0.244 4.723 4.470 0.016 0.000 0.246 239 S C -1.683 172.902 174.600 -0.024 0.000 1.077 239 S CA -0.913 57.279 58.200 -0.014 0.000 1.091 239 S CB 0.350 63.535 63.200 -0.025 0.000 1.148 239 S HN 0.677 nan 8.310 nan 0.000 0.447 240 K N 3.394 123.793 120.400 -0.001 0.000 2.123 240 K HA 0.519 4.848 4.320 0.016 0.000 0.259 240 K C -2.780 173.816 176.600 -0.006 0.000 0.960 240 K CA -2.357 53.919 56.287 -0.018 0.000 0.872 240 K CB 0.964 33.478 32.500 0.024 0.000 1.079 240 K HN 0.290 nan 8.250 nan 0.000 0.440 241 P HA 0.011 nan 4.420 nan 0.000 0.267 241 P C -1.069 176.272 177.300 0.068 0.000 1.205 241 P CA -0.141 62.965 63.100 0.010 0.000 0.765 241 P CB 0.562 32.262 31.700 -0.001 0.000 0.828 242 V N 4.846 124.798 119.914 0.063 0.000 2.577 242 V HA 0.369 4.498 4.120 0.016 0.000 0.303 242 V C -0.025 176.106 176.094 0.060 0.000 1.042 242 V CA -0.588 61.753 62.300 0.069 0.000 0.872 242 V CB 2.388 34.251 31.823 0.066 0.000 0.998 242 V HN 0.207 nan 8.190 nan 0.000 0.423 243 V N 3.250 123.202 119.914 0.064 0.000 2.769 243 V HA 0.796 4.925 4.120 0.016 0.000 0.312 243 V C -0.131 175.996 176.094 0.054 0.000 1.061 243 V CA -0.233 62.103 62.300 0.061 0.000 0.931 243 V CB 2.319 34.186 31.823 0.073 0.000 1.010 243 V HN 0.895 nan 8.190 nan 0.000 0.433 244 S N 2.804 118.536 115.700 0.053 0.000 2.595 244 S HA 0.838 5.318 4.470 0.016 0.000 0.281 244 S C -1.820 172.846 174.600 0.110 0.000 1.117 244 S CA -0.427 57.799 58.200 0.043 0.000 0.873 244 S CB 1.634 64.810 63.200 -0.040 0.000 1.108 244 S HN 0.640 nan 8.310 nan 0.000 0.477 245 F N 3.699 123.638 119.950 -0.018 0.000 2.561 245 F HA 0.689 5.226 4.527 0.017 0.000 0.313 245 F C -1.777 174.016 175.800 -0.013 0.000 1.126 245 F CA -0.942 57.053 58.000 -0.009 0.000 0.918 245 F CB 1.145 40.146 39.000 0.002 0.000 1.199 245 F HN 0.404 nan 8.300 nan 0.000 0.444 246 I N 5.708 125.648 120.570 -1.050 0.000 2.382 246 I HA 0.470 4.649 4.170 0.016 0.000 0.286 246 I C 0.175 175.722 176.117 -0.950 0.000 1.002 246 I CA -0.747 60.130 61.300 -0.705 0.000 1.135 246 I CB 0.824 38.594 38.000 -0.384 0.000 1.288 246 I HN 0.765 nan 8.210 nan 0.000 0.448 247 A N 4.063 126.580 122.820 -0.506 0.000 2.340 247 A HA 0.659 4.989 4.320 0.016 0.000 0.268 247 A C 0.980 178.509 177.584 -0.092 0.000 1.100 247 A CA 0.497 52.434 52.037 -0.165 0.000 0.803 247 A CB 0.521 19.603 19.000 0.137 0.000 1.043 247 A HN 1.329 nan 8.150 nan 0.000 0.488 248 G N 0.542 109.327 108.800 -0.025 0.000 2.143 248 G HA2 -0.113 3.856 3.960 0.016 0.000 0.175 248 G HA3 -0.113 3.856 3.960 0.016 0.000 0.175 248 G C 0.603 175.488 174.900 -0.025 0.000 1.004 248 G CA 0.356 45.447 45.100 -0.015 0.000 0.671 248 G HN 1.292 nan 8.290 nan 0.000 0.512 249 L N 1.496 122.700 121.223 -0.031 0.000 2.081 249 L HA 0.038 4.387 4.340 0.016 0.000 0.212 249 L C 2.755 179.623 176.870 -0.004 0.000 1.080 249 L CA 3.483 58.308 54.840 -0.025 0.000 0.754 249 L CB -0.246 41.805 42.059 -0.012 0.000 0.893 249 L HN 0.662 nan 8.230 nan 0.000 0.433 250 T N -3.108 111.453 114.554 0.011 0.000 3.105 250 T HA 0.478 4.837 4.350 0.016 0.000 0.253 250 T C 0.761 175.467 174.700 0.010 0.000 1.047 250 T CA 0.050 62.157 62.100 0.013 0.000 0.944 250 T CB -0.466 68.415 68.868 0.022 0.000 1.016 250 T HN 0.357 nan 8.240 nan 0.000 0.544 251 A N 3.656 126.480 122.820 0.006 0.000 2.498 251 A HA 0.525 4.855 4.320 0.016 0.000 0.239 251 A C -1.857 175.728 177.584 0.001 0.000 1.068 251 A CA -1.207 50.833 52.037 0.005 0.000 0.766 251 A CB -0.129 18.871 19.000 0.001 0.000 1.003 251 A HN 0.405 nan 8.150 nan 0.000 0.497 252 P HA 0.304 nan 4.420 nan 0.000 0.279 252 P C -2.670 174.630 177.300 -0.001 0.000 1.239 252 P CA -1.277 61.824 63.100 0.001 0.000 0.789 252 P CB 0.463 32.165 31.700 0.003 0.000 0.933 253 P HA 0.024 nan 4.420 nan 0.000 0.272 253 P C 0.888 178.187 177.300 -0.002 0.000 1.240 253 P CA 0.616 63.715 63.100 -0.003 0.000 0.791 253 P CB 0.102 31.800 31.700 -0.003 0.000 0.978 254 G N 0.422 109.220 108.800 -0.002 0.000 2.189 254 G HA2 -0.205 3.764 3.960 0.016 0.000 0.267 254 G HA3 -0.205 3.764 3.960 0.016 0.000 0.267 254 G C 0.198 175.097 174.900 -0.000 0.000 0.975 254 G CA -0.037 45.062 45.100 -0.001 0.000 0.644 254 G HN 0.651 nan 8.290 nan 0.000 0.537 255 R N -0.052 120.448 120.500 -0.001 0.000 2.589 255 R HA 0.534 4.883 4.340 0.016 0.000 0.293 255 R C 0.152 176.451 176.300 -0.001 0.000 0.963 255 R CA -1.117 54.983 56.100 0.000 0.000 0.905 255 R CB 0.939 31.240 30.300 0.002 0.000 1.144 255 R HN 0.260 nan 8.270 nan 0.000 0.459 256 R N 2.606 123.106 120.500 -0.000 0.000 2.242 256 R HA 0.174 4.523 4.340 0.016 0.000 0.334 256 R C -0.121 176.179 176.300 0.000 0.000 1.071 256 R CA -0.258 55.841 56.100 -0.001 0.000 0.922 256 R CB 0.535 30.835 30.300 0.000 0.000 1.023 256 R HN 0.314 nan 8.270 nan 0.000 0.458 257 M N 3.915 123.515 119.600 -0.000 0.000 3.422 257 M HA 0.162 4.651 4.480 0.016 0.000 0.248 257 M C 0.759 177.061 176.300 0.003 0.000 1.433 257 M CA 0.080 55.382 55.300 0.003 0.000 1.592 257 M CB -0.634 31.969 32.600 0.005 0.000 1.078 257 M HN 0.882 nan 8.290 nan 0.000 0.578 261 G N 0.246 109.021 108.800 -0.041 0.000 3.042 261 G HA2 0.447 4.417 3.960 0.016 0.000 0.212 261 G HA3 0.447 4.417 3.960 0.016 0.000 0.212 261 G C 0.609 175.480 174.900 -0.048 0.000 1.166 261 G CA 1.052 46.112 45.100 -0.066 0.000 0.767 261 G HN 1.279 nan 8.290 nan 0.000 0.546 262 A N 0.835 123.638 122.820 -0.028 0.000 2.923 262 A HA 0.695 5.025 4.320 0.016 0.000 0.306 262 A C -0.577 176.998 177.584 -0.016 0.000 1.542 262 A CA -0.346 51.680 52.037 -0.018 0.000 1.225 262 A CB -0.365 18.630 19.000 -0.008 0.000 1.147 262 A HN 0.409 nan 8.150 nan 0.000 0.542 263 I N 1.350 121.907 120.570 -0.020 0.000 2.722 263 I HA 0.464 4.643 4.170 0.016 0.000 0.292 263 I C -1.449 174.658 176.117 -0.017 0.000 1.267 263 I CA -1.016 60.275 61.300 -0.015 0.000 1.036 263 I CB 1.845 39.837 38.000 -0.014 0.000 1.281 263 I HN 0.366 nan 8.210 nan 0.000 0.423 264 I N 7.361 127.923 120.570 -0.013 0.000 2.291 264 I HA 0.534 4.713 4.170 0.016 0.000 0.290 264 I C 0.056 176.168 176.117 -0.009 0.000 1.050 264 I CA -0.112 61.181 61.300 -0.013 0.000 1.245 264 I CB 1.208 39.201 38.000 -0.011 0.000 1.405 264 I HN 0.607 nan 8.210 nan 0.000 0.478 265 A N 4.422 127.237 122.820 -0.010 0.000 2.343 265 A HA 0.686 5.015 4.320 0.016 0.000 0.316 265 A C 0.701 178.283 177.584 -0.004 0.000 1.104 265 A CA -0.054 51.980 52.037 -0.006 0.000 0.768 265 A CB 1.284 20.280 19.000 -0.005 0.000 1.213 265 A HN 1.022 nan 8.150 nan 0.000 0.456 266 G N 1.063 109.863 108.800 -0.001 0.000 2.198 266 G HA2 0.139 4.109 3.960 0.016 0.000 0.260 266 G HA3 0.139 4.109 3.960 0.016 0.000 0.260 266 G C 1.621 176.520 174.900 -0.002 0.000 1.025 266 G CA 1.187 46.287 45.100 -0.000 0.000 0.769 266 G HN 2.817 nan 8.290 nan 0.000 0.507 267 G N -1.312 107.485 108.800 -0.004 0.000 2.168 267 G HA2 -0.295 3.674 3.960 0.016 0.000 0.263 267 G HA3 -0.295 3.674 3.960 0.016 0.000 0.263 267 G C 0.372 175.268 174.900 -0.007 0.000 0.977 267 G CA 1.467 46.564 45.100 -0.005 0.000 0.659 267 G HN 1.218 nan 8.290 nan 0.000 0.533 268 K N 0.217 120.613 120.400 -0.007 0.000 2.221 268 K HA 0.581 4.910 4.320 0.016 0.000 0.258 268 K C 0.978 177.570 176.600 -0.013 0.000 0.944 268 K CA 0.293 56.574 56.287 -0.009 0.000 0.823 268 K CB 1.042 33.538 32.500 -0.007 0.000 1.113 268 K HN 1.167 nan 8.250 nan 0.000 0.431 269 G N 2.198 110.989 108.800 -0.015 0.000 2.192 269 G HA2 -0.183 3.786 3.960 0.016 0.000 0.193 269 G HA3 -0.183 3.786 3.960 0.016 0.000 0.193 269 G C 0.424 175.310 174.900 -0.022 0.000 0.999 269 G CA -0.189 44.900 45.100 -0.019 0.000 0.659 269 G HN 0.893 nan 8.290 nan 0.000 0.503 270 G N -0.179 108.607 108.800 -0.022 0.000 2.594 270 G HA2 0.597 4.566 3.960 0.016 0.000 0.243 270 G HA3 0.597 4.566 3.960 0.016 0.000 0.243 270 G C 1.285 176.162 174.900 -0.039 0.000 1.229 270 G CA 0.731 45.815 45.100 -0.027 0.000 0.843 270 G HN 1.263 nan 8.290 nan 0.000 0.578 271 A N 1.307 124.097 122.820 -0.050 0.000 1.898 271 A HA -0.045 4.284 4.320 0.016 0.000 0.216 271 A C 2.231 179.770 177.584 -0.076 0.000 1.181 271 A CA 1.958 53.949 52.037 -0.077 0.000 0.620 271 A CB -0.331 18.612 19.000 -0.096 0.000 0.819 271 A HN 0.786 nan 8.150 nan 0.000 0.442 272 K N -0.174 120.193 120.400 -0.055 0.000 2.211 272 K HA -0.089 4.241 4.320 0.016 0.000 0.203 272 K C 1.322 177.897 176.600 -0.042 0.000 1.050 272 K CA 1.595 57.853 56.287 -0.048 0.000 0.945 272 K CB -0.215 32.265 32.500 -0.033 0.000 0.732 272 K HN 0.358 nan 8.250 nan 0.000 0.451 273 E N 1.495 121.673 120.200 -0.037 0.000 2.150 273 E HA -0.083 4.276 4.350 0.016 0.000 0.193 273 E C 1.617 178.194 176.600 -0.038 0.000 0.985 273 E CA 1.234 57.615 56.400 -0.031 0.000 0.814 273 E CB 0.064 29.750 29.700 -0.024 0.000 0.752 273 E HN 0.363 nan 8.360 nan 0.000 0.466 274 K N 0.176 120.545 120.400 -0.051 0.000 2.103 274 K HA 0.006 4.335 4.320 0.016 0.000 0.204 274 K C 2.027 178.582 176.600 -0.075 0.000 1.052 274 K CA 0.807 57.055 56.287 -0.064 0.000 0.945 274 K CB -0.040 32.412 32.500 -0.079 0.000 0.722 274 K HN 0.085 nan 8.250 nan 0.000 0.443 275 I N 0.839 121.361 120.570 -0.080 0.000 2.226 275 I HA -0.278 3.901 4.170 0.016 0.000 0.245 275 I C 2.114 178.201 176.117 -0.050 0.000 1.100 275 I CA 1.270 62.525 61.300 -0.076 0.000 1.374 275 I CB -0.275 37.680 38.000 -0.076 0.000 1.057 275 I HN 0.175 nan 8.210 nan 0.000 0.413 276 T N 0.533 115.063 114.554 -0.040 0.000 2.737 276 T HA -0.135 4.225 4.350 0.016 0.000 0.265 276 T C 2.054 176.738 174.700 -0.026 0.000 1.038 276 T CA 1.439 63.523 62.100 -0.028 0.000 1.144 276 T CB -0.312 68.542 68.868 -0.023 0.000 0.866 276 T HN 0.462 nan 8.240 nan 0.000 0.434 277 A N 1.103 123.906 122.820 -0.029 0.000 1.940 277 A HA -0.012 4.317 4.320 0.016 0.000 0.219 277 A C 2.277 179.845 177.584 -0.026 0.000 1.176 277 A CA 1.284 53.306 52.037 -0.024 0.000 0.631 277 A CB -0.833 18.153 19.000 -0.022 0.000 0.814 277 A HN 0.482 nan 8.150 nan 0.000 0.446 278 L N -1.137 120.062 121.223 -0.039 0.000 2.093 278 L HA -0.217 4.133 4.340 0.016 0.000 0.208 278 L C 2.854 179.710 176.870 -0.024 0.000 1.085 278 L CA 1.397 56.213 54.840 -0.039 0.000 0.755 278 L CB -0.566 41.453 42.059 -0.066 0.000 0.904 278 L HN 0.452 nan 8.230 nan 0.000 0.435 279 Q N -0.288 119.498 119.800 -0.023 0.000 2.096 279 Q HA -0.221 4.129 4.340 0.016 0.000 0.204 279 Q C 2.414 178.408 176.000 -0.011 0.000 0.982 279 Q CA 2.005 57.799 55.803 -0.014 0.000 0.850 279 Q CB -0.222 28.509 28.738 -0.013 0.000 0.901 279 Q HN 0.572 nan 8.270 nan 0.000 0.422 280 S N -0.186 115.506 115.700 -0.013 0.000 2.507 280 S HA -0.007 4.472 4.470 0.016 0.000 0.235 280 S C 1.550 176.143 174.600 -0.012 0.000 0.988 280 S CA 0.725 58.918 58.200 -0.013 0.000 0.944 280 S CB 0.061 63.253 63.200 -0.013 0.000 0.762 280 S HN 0.329 nan 8.310 nan 0.000 0.526 281 A N -0.050 122.764 122.820 -0.010 0.000 2.415 281 A HA 0.644 4.973 4.320 0.016 0.000 0.248 281 A C 1.523 179.105 177.584 -0.002 0.000 1.299 281 A CA 0.228 52.262 52.037 -0.006 0.000 0.899 281 A CB -1.037 17.966 19.000 0.005 0.000 0.997 281 A HN 1.461 nan 8.150 nan 0.000 0.506 282 G N -1.446 107.351 108.800 -0.004 0.000 2.175 282 G HA2 -0.219 3.750 3.960 0.016 0.000 0.244 282 G HA3 -0.219 3.750 3.960 0.016 0.000 0.244 282 G C 0.260 175.164 174.900 0.006 0.000 0.982 282 G CA 0.110 45.210 45.100 -0.001 0.000 0.641 282 G HN 0.783 nan 8.290 nan 0.000 0.527 283 V N 1.205 121.122 119.914 0.006 0.000 2.686 283 V HA 0.444 4.573 4.120 0.016 0.000 0.295 283 V C 1.081 177.181 176.094 0.010 0.000 1.055 283 V CA -0.445 61.861 62.300 0.010 0.000 1.050 283 V CB 1.803 33.624 31.823 -0.002 0.000 0.984 283 V HN 0.244 nan 8.190 nan 0.000 0.482 284 V N 5.801 125.729 119.914 0.023 0.000 2.385 284 V HA 0.210 4.339 4.120 0.016 0.000 0.269 284 V C 0.132 176.245 176.094 0.032 0.000 1.043 284 V CA -0.277 62.041 62.300 0.029 0.000 0.906 284 V CB 1.323 33.171 31.823 0.040 0.000 0.995 284 V HN 0.611 nan 8.190 nan 0.000 0.467 285 V N 4.598 124.527 119.914 0.025 0.000 2.432 285 V HA 0.300 4.430 4.120 0.016 0.000 0.275 285 V C 0.553 176.686 176.094 0.064 0.000 1.043 285 V CA -0.066 62.251 62.300 0.030 0.000 0.925 285 V CB 1.792 33.612 31.823 -0.004 0.000 0.985 285 V HN 0.862 nan 8.190 nan 0.000 0.466 286 S N 5.429 121.198 115.700 0.115 0.000 2.452 286 S HA 0.289 4.768 4.470 0.016 0.000 0.284 286 S C 1.130 175.868 174.600 0.230 0.000 1.171 286 S CA -0.779 57.509 58.200 0.146 0.000 1.064 286 S CB 0.615 63.904 63.200 0.149 0.000 0.967 286 S HN 0.602 nan 8.310 nan 0.000 0.484 287 M N 3.237 122.934 119.600 0.162 0.000 2.296 287 M HA 0.055 4.544 4.480 0.016 0.000 0.265 287 M C 1.204 177.680 176.300 0.292 0.000 1.064 287 M CA 0.699 56.111 55.300 0.187 0.000 1.109 287 M CB -1.464 31.197 32.600 0.101 0.000 1.396 287 M HN 0.606 nan 8.290 nan 0.000 0.430 288 S N 1.458 117.261 115.700 0.173 0.000 2.462 288 S HA 0.349 4.828 4.470 0.016 0.000 0.294 288 S C -1.665 172.811 174.600 -0.206 0.000 1.144 288 S CA -1.628 56.592 58.200 0.034 0.000 1.088 288 S CB 1.465 64.660 63.200 -0.007 0.000 1.009 288 S HN 0.034 nan 8.310 nan 0.000 0.484 289 P HA 0.088 nan 4.420 nan 0.000 0.233 289 P C 0.754 177.817 177.300 -0.395 0.000 1.167 289 P CA 0.460 62.972 63.100 -0.979 0.000 0.770 289 P CB 0.020 30.987 31.700 -1.220 0.000 0.837 290 A N -0.398 122.283 122.820 -0.232 0.000 2.238 290 A HA 0.015 4.345 4.320 0.016 0.000 0.208 290 A C 1.697 179.227 177.584 -0.090 0.000 1.177 290 A CA 0.727 52.687 52.037 -0.130 0.000 0.804 290 A CB -0.362 18.587 19.000 -0.086 0.000 0.823 290 A HN 0.031 nan 8.150 nan 0.000 0.482 291 Q N -0.552 119.198 119.800 -0.083 0.000 2.172 291 Q HA 0.327 4.677 4.340 0.016 0.000 0.217 291 Q C 1.241 177.232 176.000 -0.016 0.000 0.832 291 Q CA -0.019 55.762 55.803 -0.037 0.000 1.010 291 Q CB 0.089 28.822 28.738 -0.009 0.000 1.133 291 Q HN 0.657 nan 8.270 nan 0.000 0.489 292 L N -0.738 120.467 121.223 -0.031 0.000 2.046 292 L HA -0.114 4.235 4.340 0.016 0.000 0.208 292 L C 2.124 178.992 176.870 -0.003 0.000 1.077 292 L CA 1.665 56.505 54.840 0.001 0.000 0.747 292 L CB -0.605 41.452 42.059 -0.002 0.000 0.896 292 L HN 0.305 nan 8.230 nan 0.000 0.432 293 G N -0.151 108.630 108.800 -0.031 0.000 2.404 293 G HA2 -0.252 3.718 3.960 0.016 0.000 0.215 293 G HA3 -0.252 3.718 3.960 0.016 0.000 0.215 293 G C 1.702 176.600 174.900 -0.003 0.000 1.174 293 G CA 1.260 46.336 45.100 -0.041 0.000 0.780 293 G HN 0.443 nan 8.290 nan 0.000 0.537 294 T N -1.248 113.299 114.554 -0.012 0.000 2.821 294 T HA -0.102 4.257 4.350 0.016 0.000 0.267 294 T C 2.317 177.079 174.700 0.104 0.000 1.046 294 T CA 2.009 64.124 62.100 0.025 0.000 1.139 294 T CB -0.727 68.131 68.868 -0.017 0.000 0.871 294 T HN 0.165 nan 8.240 nan 0.000 0.454 295 T N 1.926 116.522 114.554 0.070 0.000 2.708 295 T HA 0.110 4.470 4.350 0.016 0.000 0.266 295 T C 1.833 176.595 174.700 0.104 0.000 1.037 295 T CA 1.196 63.346 62.100 0.083 0.000 1.146 295 T CB -0.467 68.441 68.868 0.066 0.000 0.865 295 T HN 0.391 nan 8.240 nan 0.000 0.435 296 I N 0.100 120.723 120.570 0.088 0.000 2.493 296 I HA -0.139 4.040 4.170 0.016 0.000 0.254 296 I C 2.131 178.311 176.117 0.104 0.000 1.160 296 I CA 1.045 62.406 61.300 0.101 0.000 1.445 296 I CB -0.127 37.901 38.000 0.047 0.000 1.086 296 I HN 0.246 nan 8.210 nan 0.000 0.433 297 Y N 1.783 122.057 120.300 -0.044 0.000 2.114 297 Y HA -0.310 4.249 4.550 0.015 0.000 0.284 297 Y C 2.337 178.276 175.900 0.066 0.000 1.143 297 Y CA 1.946 60.015 58.100 -0.051 0.000 1.135 297 Y CB -0.242 38.180 38.460 -0.063 0.000 0.980 297 Y HN 0.033 nan 8.280 nan 0.000 0.499 298 K N -0.220 120.271 120.400 0.152 0.000 2.063 298 K HA -0.188 4.141 4.320 0.016 0.000 0.208 298 K C 1.922 178.541 176.600 0.031 0.000 1.048 298 K CA 1.542 57.876 56.287 0.078 0.000 0.928 298 K CB -0.148 32.421 32.500 0.115 0.000 0.713 298 K HN 0.270 nan 8.250 nan 0.000 0.442 299 E N 0.321 120.574 120.200 0.088 0.000 2.110 299 E HA -0.155 4.205 4.350 0.016 0.000 0.193 299 E C 1.904 178.550 176.600 0.077 0.000 0.988 299 E CA 1.161 57.613 56.400 0.085 0.000 0.804 299 E CB -0.212 29.561 29.700 0.121 0.000 0.745 299 E HN 0.230 nan 8.360 nan 0.000 0.458 300 F N 1.307 121.168 119.950 -0.148 0.000 2.186 300 F HA -0.097 4.439 4.527 0.015 0.000 0.299 300 F C 2.482 178.158 175.800 -0.206 0.000 1.090 300 F CA 1.129 59.024 58.000 -0.175 0.000 1.307 300 F CB -0.268 38.599 39.000 -0.222 0.000 1.019 300 F HN 0.087 nan 8.300 nan 0.000 0.489 301 E N 0.299 120.434 120.200 -0.109 0.000 2.031 301 E HA -0.216 4.143 4.350 0.016 0.000 0.193 301 E C 2.186 178.746 176.600 -0.066 0.000 0.994 301 E CA 1.264 57.581 56.400 -0.139 0.000 0.800 301 E CB 0.007 29.591 29.700 -0.193 0.000 0.752 301 E HN 0.295 nan 8.360 nan 0.000 0.447 302 K N 0.014 120.388 120.400 -0.044 0.000 2.074 302 K HA -0.143 4.187 4.320 0.016 0.000 0.209 302 K C 1.874 178.444 176.600 -0.050 0.000 1.048 302 K CA 1.168 57.436 56.287 -0.032 0.000 0.926 302 K CB -0.067 32.421 32.500 -0.020 0.000 0.713 302 K HN 0.065 nan 8.250 nan 0.000 0.444 303 R N 1.089 121.543 120.500 -0.078 0.000 2.319 303 R HA 0.060 4.409 4.340 0.016 0.000 0.204 303 R C -0.027 176.215 176.300 -0.096 0.000 0.954 303 R CA 0.177 56.216 56.100 -0.101 0.000 1.066 303 R CB -0.191 30.011 30.300 -0.164 0.000 0.991 303 R HN 0.188 nan 8.270 nan 0.000 0.486 304 K N 0.158 120.513 120.400 -0.075 0.000 3.150 304 K HA -0.175 4.154 4.320 0.016 0.000 0.267 304 K C 0.385 176.946 176.600 -0.066 0.000 1.028 304 K CA 0.743 56.996 56.287 -0.056 0.000 0.753 304 K CB -1.323 31.152 32.500 -0.042 0.000 1.288 304 K HN 0.201 nan 8.250 nan 0.000 0.473 305 M N -0.094 119.454 119.600 -0.087 0.000 2.333 305 M HA 0.165 4.655 4.480 0.016 0.000 0.257 305 M C 0.542 176.879 176.300 0.061 0.000 1.078 305 M CA -0.021 55.227 55.300 -0.088 0.000 1.005 305 M CB 0.406 32.801 32.600 -0.342 0.000 1.444 305 M HN 0.172 nan 8.290 nan 0.000 0.496 306 L N 0.000 121.258 121.223 0.058 0.000 2.949 306 L HA 0.000 4.349 4.340 0.016 0.000 0.249 306 L CA 0.000 54.888 54.840 0.079 0.000 0.813 306 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 306 L HN 0.000 nan 8.230 nan 0.000 0.502