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 1fhl_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALTYRGADIS SLLLLEDEGY SYKNLNGQTQ ALETILADAG INSIRQRVWV DATA SEQUENCE NPSDGSYDLD YNLELAKRVK AAGMSLYLDL HLSDTWADPS DQTTPSGWST DATA SEQUENCE TDLGTLKWQL YNYTLEVCNT FAENDIDIEI ISIGNEIRAG LLWPLGETSS DATA SEQUENCE YSNIGALLHS GAWGVKDSNL ATTPKIMIHL DDGWSWDQQN YFYETVLATG DATA SEQUENCE ELLSTDFDYF GVSYYPFYSA SATLASLKTS LANLQSTYDK PVVVVETNWP DATA SEQUENCE VScPNPAYAF PSDLSSIPFS VAGQQEFLEK LAAVVEATTD GLGVYYWEPA DATA SEQUENCE WIGNAGLGSS cADNLMVDYT TDEVYESIET LGEL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.554 177.584 -0.051 0.000 1.274 1 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 1 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 2 L N 1.556 122.750 121.223 -0.048 0.000 2.397 2 L HA 0.266 4.606 4.340 -0.000 0.000 0.271 2 L C 1.724 178.543 176.870 -0.084 0.000 1.148 2 L CA -0.210 54.599 54.840 -0.052 0.000 0.825 2 L CB 1.086 43.128 42.059 -0.028 0.000 1.117 2 L HN 0.983 nan 8.230 nan 0.000 0.456 3 T N 1.256 115.730 114.554 -0.133 0.000 2.759 3 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 3 T C -0.300 174.166 174.700 -0.390 0.000 1.042 3 T CA 1.614 63.540 62.100 -0.291 0.000 1.140 3 T CB -0.207 68.426 68.868 -0.392 0.000 0.864 3 T HN 0.266 nan 8.240 nan 0.000 0.455 4 Y N 0.239 120.508 120.300 -0.051 0.000 2.373 4 Y HA 0.555 5.105 4.550 -0.000 0.000 0.336 4 Y C -0.056 175.730 175.900 -0.189 0.000 0.979 4 Y CA -1.352 56.690 58.100 -0.098 0.000 1.080 4 Y CB 1.387 39.814 38.460 -0.055 0.000 1.190 4 Y HN -0.171 nan 8.280 nan 0.000 0.446 5 R N 2.264 122.733 120.500 -0.053 0.000 2.415 5 R HA 0.644 4.984 4.340 -0.000 0.000 0.292 5 R C -0.030 176.167 176.300 -0.171 0.000 1.295 5 R CA -0.492 55.546 56.100 -0.103 0.000 1.137 5 R CB 1.314 31.592 30.300 -0.037 0.000 1.135 5 R HN 0.834 nan 8.270 nan 0.000 0.560 6 G N 0.495 109.050 108.800 -0.409 0.000 3.140 6 G HA2 0.869 4.829 3.960 -0.000 0.000 0.271 6 G HA3 0.869 4.829 3.960 -0.000 0.000 0.271 6 G C -1.400 173.513 174.900 0.022 0.000 1.370 6 G CA -0.674 44.245 45.100 -0.301 0.000 1.014 6 G HN 0.525 nan 8.290 nan 0.000 0.541 7 A N -0.521 122.429 122.820 0.217 0.000 2.594 7 A HA 0.632 4.952 4.320 -0.000 0.000 0.295 7 A C -1.890 175.860 177.584 0.275 0.000 1.071 7 A CA -0.501 51.711 52.037 0.291 0.000 0.685 7 A CB 2.116 21.228 19.000 0.186 0.000 1.285 7 A HN 0.564 nan 8.150 nan 0.000 0.405 8 D N 1.741 122.279 120.400 0.230 0.000 2.329 8 D HA 0.464 5.104 4.640 -0.000 0.000 0.232 8 D C 0.031 176.311 176.300 -0.034 0.000 1.088 8 D CA -0.119 53.937 54.000 0.093 0.000 0.835 8 D CB 0.854 41.754 40.800 0.167 0.000 1.078 8 D HN 0.642 nan 8.370 nan 0.000 0.495 9 I N 1.046 121.584 120.570 -0.054 0.000 3.326 9 I HA 0.208 4.378 4.170 -0.000 0.000 0.336 9 I C 0.631 176.678 176.117 -0.116 0.000 1.543 9 I CA -0.602 60.633 61.300 -0.107 0.000 1.013 9 I CB 0.470 38.423 38.000 -0.077 0.000 1.468 9 I HN -0.035 nan 8.210 nan 0.000 0.515 10 S N 1.545 117.154 115.700 -0.151 0.000 2.420 10 S HA -0.193 4.277 4.470 -0.000 0.000 0.237 10 S C 2.072 176.675 174.600 0.004 0.000 1.023 10 S CA 2.135 60.274 58.200 -0.102 0.000 0.991 10 S CB -0.201 62.796 63.200 -0.338 0.000 0.792 10 S HN 0.861 nan 8.310 nan 0.000 0.488 11 S N 1.093 116.638 115.700 -0.258 0.000 2.562 11 S HA 0.098 4.568 4.470 -0.000 0.000 0.221 11 S C 1.603 176.113 174.600 -0.149 0.000 0.975 11 S CA 0.083 58.075 58.200 -0.348 0.000 0.918 11 S CB -0.366 62.159 63.200 -1.125 0.000 0.772 11 S HN 0.267 nan 8.310 nan 0.000 0.531 12 L N 2.128 123.307 121.223 -0.074 0.000 2.010 12 L HA -0.132 4.208 4.340 -0.000 0.000 0.219 12 L C 2.214 179.083 176.870 -0.002 0.000 1.077 12 L CA 1.908 56.739 54.840 -0.016 0.000 0.773 12 L CB -0.920 41.126 42.059 -0.021 0.000 0.892 12 L HN 0.432 nan 8.230 nan 0.000 0.436 13 L N -1.524 119.663 121.223 -0.060 0.000 2.131 13 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 13 L C 2.380 179.217 176.870 -0.054 0.000 1.092 13 L CA 0.996 55.741 54.840 -0.159 0.000 0.759 13 L CB -0.691 41.036 42.059 -0.554 0.000 0.903 13 L HN 0.324 nan 8.230 nan 0.000 0.435 14 L N -1.364 119.877 121.223 0.029 0.000 2.156 14 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 14 L C 2.266 179.173 176.870 0.062 0.000 1.095 14 L CA 0.929 55.788 54.840 0.031 0.000 0.770 14 L CB -0.799 41.259 42.059 -0.003 0.000 0.914 14 L HN 0.088 nan 8.230 nan 0.000 0.439 15 L N -0.253 121.010 121.223 0.068 0.000 2.023 15 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 15 L C 2.614 179.605 176.870 0.202 0.000 1.073 15 L CA 1.533 56.476 54.840 0.172 0.000 0.745 15 L CB -1.013 41.116 42.059 0.115 0.000 0.900 15 L HN 0.299 nan 8.230 nan 0.000 0.435 16 E N -0.465 119.807 120.200 0.120 0.000 2.085 16 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 16 E C 1.232 177.853 176.600 0.034 0.000 0.994 16 E CA 1.355 57.800 56.400 0.076 0.000 0.801 16 E CB -0.109 29.615 29.700 0.040 0.000 0.743 16 E HN 0.401 nan 8.360 nan 0.000 0.453 17 D N 0.078 120.491 120.400 0.021 0.000 2.390 17 D HA -0.068 4.571 4.640 -0.000 0.000 0.235 17 D C 0.628 176.934 176.300 0.011 0.000 1.040 17 D CA 0.680 54.680 54.000 0.001 0.000 0.923 17 D CB 0.038 40.832 40.800 -0.010 0.000 0.886 17 D HN 0.175 nan 8.370 nan 0.000 0.532 18 E N -1.354 118.865 120.200 0.032 0.000 2.660 18 E HA 0.244 4.594 4.350 -0.000 0.000 0.216 18 E C 0.672 177.194 176.600 -0.131 0.000 0.986 18 E CA -0.061 56.341 56.400 0.003 0.000 1.037 18 E CB 0.752 30.520 29.700 0.114 0.000 1.041 18 E HN 0.152 nan 8.360 nan 0.000 0.480 19 G N 1.369 110.101 108.800 -0.113 0.000 2.137 19 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.237 19 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.237 19 G C -0.527 174.204 174.900 -0.283 0.000 1.002 19 G CA -0.090 44.897 45.100 -0.188 0.000 0.702 19 G HN 0.199 nan 8.290 nan 0.000 0.515 20 Y N 1.383 121.620 120.300 -0.104 0.000 2.326 20 Y HA 0.602 5.152 4.550 -0.000 0.000 0.337 20 Y C 0.714 176.432 175.900 -0.302 0.000 1.023 20 Y CA -0.588 57.385 58.100 -0.212 0.000 1.143 20 Y CB 1.875 40.209 38.460 -0.208 0.000 1.183 20 Y HN 0.509 nan 8.280 nan 0.000 0.485 21 S N 3.416 119.002 115.700 -0.191 0.000 2.548 21 S HA 0.721 5.191 4.470 -0.000 0.000 0.286 21 S C -1.666 172.719 174.600 -0.358 0.000 1.098 21 S CA -0.715 57.362 58.200 -0.205 0.000 0.930 21 S CB 0.969 64.129 63.200 -0.067 0.000 1.070 21 S HN 0.400 nan 8.310 nan 0.000 0.480 22 Y N 0.904 121.232 120.300 0.046 0.000 2.446 22 Y HA 0.636 5.186 4.550 -0.000 0.000 0.338 22 Y C 0.412 176.318 175.900 0.011 0.000 1.055 22 Y CA -0.910 57.204 58.100 0.023 0.000 1.101 22 Y CB 1.469 39.931 38.460 0.004 0.000 1.221 22 Y HN 0.617 nan 8.280 nan 0.000 0.460 23 K N 1.725 122.213 120.400 0.147 0.000 2.138 23 K HA 0.289 4.609 4.320 -0.000 0.000 0.263 23 K C -0.338 176.311 176.600 0.081 0.000 0.965 23 K CA -0.720 55.617 56.287 0.083 0.000 0.868 23 K CB 0.966 33.494 32.500 0.047 0.000 1.083 23 K HN 0.799 nan 8.250 nan 0.000 0.443 24 N N 1.136 119.870 118.700 0.058 0.000 2.374 24 N HA 0.069 4.808 4.740 -0.000 0.000 0.284 24 N C 0.661 176.194 175.510 0.039 0.000 1.280 24 N CA -0.477 52.600 53.050 0.044 0.000 0.963 24 N CB 0.283 38.791 38.487 0.034 0.000 1.141 24 N HN 0.368 nan 8.380 nan 0.000 0.565 25 L N -1.198 120.047 121.223 0.036 0.000 2.353 25 L HA -0.088 4.252 4.340 -0.000 0.000 0.220 25 L C 0.816 177.708 176.870 0.036 0.000 1.133 25 L CA 1.180 56.045 54.840 0.040 0.000 0.798 25 L CB -0.693 41.390 42.059 0.039 0.000 0.922 25 L HN 0.612 nan 8.230 nan 0.000 0.445 26 N N -0.826 117.892 118.700 0.030 0.000 2.268 26 N HA 0.095 4.835 4.740 -0.000 0.000 0.204 26 N C 1.126 176.650 175.510 0.024 0.000 1.124 26 N CA 0.450 53.515 53.050 0.025 0.000 0.838 26 N CB 0.656 39.156 38.487 0.021 0.000 0.994 26 N HN 0.320 nan 8.380 nan 0.000 0.489 27 G N 1.309 110.125 108.800 0.027 0.000 2.184 27 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.264 27 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.264 27 G C -0.149 174.764 174.900 0.022 0.000 0.975 27 G CA 0.064 45.178 45.100 0.023 0.000 0.642 27 G HN 0.489 nan 8.290 nan 0.000 0.536 28 Q N 1.045 120.860 119.800 0.025 0.000 2.296 28 Q HA 0.597 4.937 4.340 -0.000 0.000 0.257 28 Q C 0.027 176.047 176.000 0.032 0.000 0.942 28 Q CA -0.434 55.383 55.803 0.023 0.000 0.939 28 Q CB 1.190 29.941 28.738 0.020 0.000 1.198 28 Q HN 0.124 nan 8.270 nan 0.000 0.429 29 T N 3.274 117.845 114.554 0.028 0.000 2.946 29 T HA 0.017 4.367 4.350 -0.000 0.000 0.312 29 T C -0.291 174.436 174.700 0.045 0.000 1.066 29 T CA 0.352 62.475 62.100 0.038 0.000 1.138 29 T CB 0.269 69.150 68.868 0.021 0.000 1.014 29 T HN 0.632 nan 8.240 nan 0.000 0.544 30 Q N 0.732 120.573 119.800 0.068 0.000 2.541 30 Q HA 0.459 4.799 4.340 -0.000 0.000 0.259 30 Q C -1.343 174.708 176.000 0.085 0.000 0.974 30 Q CA -0.833 55.007 55.803 0.060 0.000 0.955 30 Q CB 1.065 29.831 28.738 0.046 0.000 1.517 30 Q HN 0.821 nan 8.270 nan 0.000 0.412 31 A N 3.266 126.124 122.820 0.064 0.000 2.572 31 A HA -0.020 4.300 4.320 -0.000 0.000 0.256 31 A C 1.028 178.644 177.584 0.053 0.000 1.041 31 A CA 0.241 52.318 52.037 0.068 0.000 0.790 31 A CB -0.087 18.934 19.000 0.036 0.000 0.947 31 A HN 0.819 nan 8.150 nan 0.000 0.518 32 L N 2.739 124.002 121.223 0.066 0.000 2.064 32 L HA -0.261 4.079 4.340 -0.000 0.000 0.216 32 L C 2.625 179.456 176.870 -0.065 0.000 1.077 32 L CA 2.941 57.737 54.840 -0.072 0.000 0.766 32 L CB -0.572 41.312 42.059 -0.293 0.000 0.890 32 L HN 0.910 nan 8.230 nan 0.000 0.435 33 E N -1.042 119.138 120.200 -0.032 0.000 2.110 33 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 33 E C 1.954 178.551 176.600 -0.005 0.000 0.988 33 E CA 2.108 58.497 56.400 -0.018 0.000 0.804 33 E CB -1.019 28.679 29.700 -0.004 0.000 0.745 33 E HN 0.696 nan 8.360 nan 0.000 0.458 34 T N -0.421 114.134 114.554 0.002 0.000 2.904 34 T HA -0.027 4.323 4.350 -0.000 0.000 0.267 34 T C 2.235 176.938 174.700 0.005 0.000 1.059 34 T CA 1.021 63.126 62.100 0.008 0.000 1.137 34 T CB -0.453 68.423 68.868 0.013 0.000 0.879 34 T HN 0.192 nan 8.240 nan 0.000 0.467 35 I N 0.857 121.427 120.570 -0.001 0.000 2.179 35 I HA -0.083 4.087 4.170 -0.000 0.000 0.242 35 I C 2.594 178.705 176.117 -0.011 0.000 1.088 35 I CA 1.285 62.583 61.300 -0.003 0.000 1.357 35 I CB -0.367 37.626 38.000 -0.013 0.000 1.051 35 I HN 0.238 nan 8.210 nan 0.000 0.409 36 L N 0.385 121.594 121.223 -0.023 0.000 2.046 36 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 36 L C 2.871 179.741 176.870 -0.000 0.000 1.077 36 L CA 1.290 56.120 54.840 -0.017 0.000 0.747 36 L CB -0.771 41.275 42.059 -0.022 0.000 0.896 36 L HN 0.246 nan 8.230 nan 0.000 0.432 37 A N 0.040 122.863 122.820 0.005 0.000 1.883 37 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 37 A C 1.915 179.505 177.584 0.010 0.000 1.186 37 A CA 2.171 54.215 52.037 0.013 0.000 0.624 37 A CB -0.566 18.443 19.000 0.016 0.000 0.822 37 A HN 0.355 nan 8.150 nan 0.000 0.444 38 D N -0.160 120.244 120.400 0.008 0.000 2.178 38 D HA 0.031 4.671 4.640 -0.000 0.000 0.202 38 D C 2.012 178.317 176.300 0.007 0.000 0.974 38 D CA 1.300 55.305 54.000 0.008 0.000 0.841 38 D CB -0.334 40.472 40.800 0.009 0.000 0.953 38 D HN 0.435 nan 8.370 nan 0.000 0.478 39 A N -0.419 122.405 122.820 0.006 0.000 2.168 39 A HA 0.326 4.646 4.320 -0.000 0.000 0.215 39 A C 1.846 179.432 177.584 0.005 0.000 1.152 39 A CA 1.478 53.518 52.037 0.006 0.000 0.716 39 A CB -0.156 18.846 19.000 0.003 0.000 0.794 39 A HN 0.294 nan 8.150 nan 0.000 0.465 40 G N -1.673 107.130 108.800 0.005 0.000 2.184 40 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.206 40 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.206 40 G C -0.063 174.840 174.900 0.004 0.000 0.995 40 G CA -0.111 44.991 45.100 0.004 0.000 0.651 40 G HN 0.260 nan 8.290 nan 0.000 0.511 41 I N 2.018 122.592 120.570 0.007 0.000 2.741 41 I HA 0.107 4.277 4.170 -0.000 0.000 0.288 41 I C 1.462 177.592 176.117 0.022 0.000 1.192 41 I CA -0.345 60.961 61.300 0.009 0.000 1.426 41 I CB 0.546 38.555 38.000 0.015 0.000 1.367 41 I HN 0.114 nan 8.210 nan 0.000 0.563 42 N N 3.574 122.287 118.700 0.021 0.000 2.182 42 N HA -0.002 4.738 4.740 -0.000 0.000 0.186 42 N C 0.153 175.729 175.510 0.110 0.000 1.036 42 N CA 0.850 53.936 53.050 0.059 0.000 0.850 42 N CB 0.441 38.970 38.487 0.070 0.000 1.010 42 N HN 0.718 nan 8.380 nan 0.000 0.432 43 S N -0.185 115.587 115.700 0.120 0.000 2.634 43 S HA 0.612 5.082 4.470 -0.000 0.000 0.296 43 S C -0.564 174.177 174.600 0.235 0.000 1.104 43 S CA -0.834 57.493 58.200 0.211 0.000 0.920 43 S CB 2.476 65.882 63.200 0.344 0.000 1.111 43 S HN -0.008 nan 8.310 nan 0.000 0.493 44 I N 1.445 122.172 120.570 0.261 0.000 2.509 44 I HA 0.475 4.645 4.170 -0.000 0.000 0.293 44 I C 0.009 176.247 176.117 0.201 0.000 1.020 44 I CA -0.524 60.909 61.300 0.220 0.000 1.088 44 I CB 1.876 39.948 38.000 0.120 0.000 1.267 44 I HN 0.707 nan 8.210 nan 0.000 0.430 45 R N 5.629 126.196 120.500 0.112 0.000 2.346 45 R HA 0.530 4.870 4.340 -0.000 0.000 0.311 45 R C -1.121 175.068 176.300 -0.186 0.000 0.983 45 R CA -0.425 55.521 56.100 -0.256 0.000 0.880 45 R CB 1.302 31.273 30.300 -0.549 0.000 1.100 45 R HN 0.662 nan 8.270 nan 0.000 0.453 46 Q N 4.283 123.950 119.800 -0.221 0.000 2.304 46 Q HA 0.298 4.637 4.340 -0.000 0.000 0.270 46 Q C -0.884 175.012 176.000 -0.174 0.000 1.035 46 Q CA -0.940 54.782 55.803 -0.134 0.000 0.781 46 Q CB 2.792 31.516 28.738 -0.023 0.000 1.261 46 Q HN 0.583 nan 8.270 nan 0.000 0.444 47 R N 0.213 120.560 120.500 -0.255 0.000 2.438 47 R HA 0.509 4.849 4.340 -0.000 0.000 0.287 47 R C -0.781 175.287 176.300 -0.385 0.000 1.077 47 R CA -0.449 55.450 56.100 -0.335 0.000 1.034 47 R CB 0.521 30.449 30.300 -0.620 0.000 0.993 47 R HN 0.235 nan 8.270 nan 0.000 0.459 48 V N 3.192 123.004 119.914 -0.170 0.000 2.487 48 V HA 0.337 4.456 4.120 -0.000 0.000 0.298 48 V C -0.714 175.474 176.094 0.157 0.000 1.028 48 V CA -0.862 61.418 62.300 -0.033 0.000 0.860 48 V CB 1.096 32.987 31.823 0.115 0.000 0.991 48 V HN 0.669 nan 8.190 nan 0.000 0.427 49 W N 2.938 124.155 121.300 -0.138 0.000 2.578 49 W HA 0.661 5.321 4.660 -0.000 0.000 0.346 49 W C 0.873 177.330 176.519 -0.102 0.000 1.075 49 W CA -1.064 56.175 57.345 -0.177 0.000 1.233 49 W CB 1.403 30.727 29.460 -0.226 0.000 1.358 49 W HN 0.310 nan 8.180 nan 0.000 0.574 50 V N 1.584 121.489 119.914 -0.015 0.000 2.251 50 V HA -0.120 3.999 4.120 -0.000 0.000 0.237 50 V C 0.579 176.656 176.094 -0.029 0.000 1.040 50 V CA 1.396 63.625 62.300 -0.118 0.000 1.005 50 V CB -0.686 30.765 31.823 -0.620 0.000 0.645 50 V HN 0.604 nan 8.190 nan 0.000 0.458 51 N N 0.836 119.467 118.700 -0.116 0.000 2.757 51 N HA 0.253 4.993 4.740 -0.000 0.000 0.296 51 N C -2.836 172.654 175.510 -0.032 0.000 1.874 51 N CA -1.233 51.791 53.050 -0.043 0.000 0.885 51 N CB 0.941 39.394 38.487 -0.057 0.000 1.242 51 N HN 0.326 nan 8.380 nan 0.000 0.488 52 P HA 0.013 nan 4.420 nan 0.000 0.271 52 P C 0.817 178.133 177.300 0.027 0.000 1.220 52 P CA 0.043 63.168 63.100 0.042 0.000 0.768 52 P CB 1.491 33.307 31.700 0.195 0.000 0.848 53 S N 1.829 117.535 115.700 0.010 0.000 2.440 53 S HA -0.207 4.263 4.470 -0.000 0.000 0.240 53 S C 1.083 175.694 174.600 0.020 0.000 1.014 53 S CA 1.518 59.726 58.200 0.013 0.000 0.980 53 S CB -0.768 62.437 63.200 0.008 0.000 0.775 53 S HN 0.590 nan 8.310 nan 0.000 0.499 54 D N -0.217 120.199 120.400 0.026 0.000 2.402 54 D HA 0.248 4.888 4.640 -0.000 0.000 0.216 54 D C 1.329 177.626 176.300 -0.005 0.000 1.128 54 D CA 0.437 54.446 54.000 0.014 0.000 0.833 54 D CB -0.377 40.435 40.800 0.020 0.000 0.971 54 D HN 0.550 nan 8.370 nan 0.000 0.503 55 G N 0.220 109.022 108.800 0.003 0.000 2.189 55 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.267 55 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.267 55 G C 0.392 175.233 174.900 -0.098 0.000 0.975 55 G CA 0.371 45.465 45.100 -0.011 0.000 0.644 55 G HN 0.445 nan 8.290 nan 0.000 0.537 56 S N 0.230 115.821 115.700 -0.182 0.000 2.515 56 S HA 0.370 4.840 4.470 -0.000 0.000 0.285 56 S C 0.934 175.036 174.600 -0.830 0.000 1.265 56 S CA 0.677 58.511 58.200 -0.609 0.000 1.079 56 S CB -0.222 62.654 63.200 -0.540 0.000 0.877 56 S HN 0.964 nan 8.310 nan 0.000 0.493 57 Y N 0.254 119.922 120.300 -1.053 0.000 4.409 57 Y HA -0.263 4.287 4.550 -0.000 0.000 0.228 57 Y C 0.594 176.225 175.900 -0.448 0.000 1.108 57 Y CA 0.449 57.872 58.100 -1.128 0.000 1.955 57 Y CB -2.920 34.606 38.460 -1.557 0.000 1.615 57 Y HN 0.761 nan 8.280 nan 0.000 0.665 58 D N -0.472 119.869 120.400 -0.097 0.000 2.398 58 D HA 0.199 4.839 4.640 -0.000 0.000 0.264 58 D C 1.384 177.761 176.300 0.128 0.000 1.263 58 D CA -0.241 53.799 54.000 0.066 0.000 1.037 58 D CB 0.219 41.063 40.800 0.073 0.000 1.101 58 D HN 0.064 nan 8.370 nan 0.000 0.551 59 L N -0.100 121.211 121.223 0.147 0.000 2.083 59 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 59 L C 1.586 178.519 176.870 0.104 0.000 1.083 59 L CA 1.859 56.792 54.840 0.155 0.000 0.752 59 L CB -0.744 41.397 42.059 0.136 0.000 0.899 59 L HN 0.326 nan 8.230 nan 0.000 0.433 60 D N -1.705 118.739 120.400 0.074 0.000 2.117 60 D HA -0.260 4.380 4.640 -0.000 0.000 0.197 60 D C 1.972 178.292 176.300 0.033 0.000 0.987 60 D CA 1.426 55.441 54.000 0.024 0.000 0.829 60 D CB -0.265 40.546 40.800 0.018 0.000 0.961 60 D HN 0.427 nan 8.370 nan 0.000 0.460 61 Y N 2.059 122.329 120.300 -0.050 0.000 2.145 61 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 61 Y C 1.947 177.825 175.900 -0.036 0.000 1.145 61 Y CA 1.493 59.550 58.100 -0.072 0.000 1.148 61 Y CB -0.291 38.094 38.460 -0.126 0.000 0.981 61 Y HN -0.070 nan 8.280 nan 0.000 0.507 62 N N 0.071 118.955 118.700 0.305 0.000 2.270 62 N HA -0.149 4.591 4.740 -0.000 0.000 0.181 62 N C 1.954 177.559 175.510 0.158 0.000 1.016 62 N CA 1.207 54.422 53.050 0.276 0.000 0.870 62 N CB -0.206 38.475 38.487 0.323 0.000 0.979 62 N HN 0.398 nan 8.380 nan 0.000 0.431 63 L N 1.388 122.613 121.223 0.004 0.000 2.056 63 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 63 L C 2.533 179.323 176.870 -0.133 0.000 1.078 63 L CA 1.111 55.824 54.840 -0.212 0.000 0.749 63 L CB -0.279 41.602 42.059 -0.298 0.000 0.901 63 L HN 0.206 nan 8.230 nan 0.000 0.433 64 E N 0.003 120.129 120.200 -0.124 0.000 2.038 64 E HA -0.286 4.064 4.350 -0.000 0.000 0.195 64 E C 2.132 178.656 176.600 -0.127 0.000 1.000 64 E CA 1.539 57.851 56.400 -0.146 0.000 0.803 64 E CB -0.069 29.501 29.700 -0.216 0.000 0.750 64 E HN 0.235 nan 8.360 nan 0.000 0.448 65 L N 0.676 121.819 121.223 -0.132 0.000 2.093 65 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 65 L C 2.132 179.004 176.870 0.003 0.000 1.085 65 L CA 2.052 56.846 54.840 -0.078 0.000 0.755 65 L CB -0.709 41.316 42.059 -0.055 0.000 0.904 65 L HN 0.070 nan 8.230 nan 0.000 0.435 66 A N -1.115 121.737 122.820 0.053 0.000 2.066 66 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 66 A C 2.296 179.916 177.584 0.059 0.000 1.157 66 A CA 1.335 53.441 52.037 0.115 0.000 0.670 66 A CB -0.402 18.780 19.000 0.303 0.000 0.804 66 A HN 0.467 nan 8.150 nan 0.000 0.453 67 K N -0.316 120.083 120.400 -0.003 0.000 2.057 67 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 67 K C 2.258 178.857 176.600 -0.002 0.000 1.050 67 K CA 1.485 57.762 56.287 -0.017 0.000 0.935 67 K CB -0.139 32.332 32.500 -0.049 0.000 0.715 67 K HN 0.425 nan 8.250 nan 0.000 0.439 68 R N 0.145 120.640 120.500 -0.008 0.000 2.092 68 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 68 R C 2.216 178.525 176.300 0.015 0.000 1.119 68 R CA 0.998 57.096 56.100 -0.003 0.000 0.970 68 R CB -0.335 29.955 30.300 -0.016 0.000 0.864 68 R HN -0.009 nan 8.270 nan 0.000 0.440 69 V N 1.949 121.881 119.914 0.030 0.000 2.490 69 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 69 V C 2.456 178.582 176.094 0.054 0.000 1.061 69 V CA 1.611 63.940 62.300 0.047 0.000 1.064 69 V CB -0.456 31.408 31.823 0.070 0.000 0.670 69 V HN 0.321 nan 8.190 nan 0.000 0.461 70 K N 0.599 121.030 120.400 0.053 0.000 2.062 70 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 70 K C 2.212 178.833 176.600 0.035 0.000 1.051 70 K CA 1.386 57.705 56.287 0.052 0.000 0.941 70 K CB -0.260 32.271 32.500 0.053 0.000 0.719 70 K HN 0.377 nan 8.250 nan 0.000 0.440 71 A N 1.349 124.183 122.820 0.023 0.000 1.917 71 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 71 A C 2.152 179.747 177.584 0.019 0.000 1.182 71 A CA 2.032 54.079 52.037 0.015 0.000 0.633 71 A CB -0.680 18.324 19.000 0.007 0.000 0.819 71 A HN 0.476 nan 8.150 nan 0.000 0.448 72 A N -1.522 121.311 122.820 0.023 0.000 2.302 72 A HA 0.431 4.751 4.320 -0.000 0.000 0.219 72 A C 1.631 179.233 177.584 0.030 0.000 1.243 72 A CA 1.026 53.077 52.037 0.023 0.000 0.856 72 A CB -1.244 17.769 19.000 0.022 0.000 0.893 72 A HN 1.957 nan 8.150 nan 0.000 0.491 73 G N -0.793 108.027 108.800 0.034 0.000 2.249 73 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.273 73 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.273 73 G C 0.059 174.990 174.900 0.052 0.000 1.036 73 G CA 0.804 45.928 45.100 0.040 0.000 0.824 73 G HN 0.470 nan 8.290 nan 0.000 0.504 74 M N 0.881 120.519 119.600 0.063 0.000 2.472 74 M HA 0.483 4.963 4.480 -0.000 0.000 0.331 74 M C 1.085 177.451 176.300 0.110 0.000 1.170 74 M CA -0.438 54.913 55.300 0.084 0.000 1.009 74 M CB 1.758 34.407 32.600 0.081 0.000 1.672 74 M HN 0.415 nan 8.290 nan 0.000 0.453 75 S N 1.670 117.458 115.700 0.146 0.000 2.600 75 S HA 0.572 5.042 4.470 -0.000 0.000 0.265 75 S C -0.671 174.033 174.600 0.173 0.000 1.325 75 S CA -0.868 57.432 58.200 0.167 0.000 1.002 75 S CB 0.976 64.316 63.200 0.233 0.000 0.921 75 S HN 0.578 nan 8.310 nan 0.000 0.554 76 L N 1.723 123.037 121.223 0.151 0.000 2.341 76 L HA 0.557 4.897 4.340 -0.000 0.000 0.278 76 L C -1.455 175.509 176.870 0.156 0.000 1.005 76 L CA -0.666 54.258 54.840 0.140 0.000 0.818 76 L CB 1.600 43.718 42.059 0.099 0.000 1.259 76 L HN 0.817 nan 8.230 nan 0.000 0.418 77 Y N 6.204 126.496 120.300 -0.014 0.000 2.363 77 Y HA 0.504 5.054 4.550 -0.000 0.000 0.325 77 Y C -1.674 174.165 175.900 -0.102 0.000 0.984 77 Y CA -1.832 56.213 58.100 -0.091 0.000 1.248 77 Y CB 0.869 39.235 38.460 -0.156 0.000 1.116 77 Y HN 0.481 nan 8.280 nan 0.000 0.470 78 L N 6.074 127.409 121.223 0.186 0.000 2.265 78 L HA 0.223 4.563 4.340 -0.000 0.000 0.288 78 L C -0.249 176.675 176.870 0.089 0.000 1.058 78 L CA -0.383 54.461 54.840 0.006 0.000 0.809 78 L CB 0.855 42.839 42.059 -0.125 0.000 1.179 78 L HN 0.576 nan 8.230 nan 0.000 0.429 79 D N 5.194 125.571 120.400 -0.038 0.000 2.479 79 D HA 0.244 4.884 4.640 -0.000 0.000 0.218 79 D C -0.291 176.125 176.300 0.195 0.000 1.131 79 D CA -0.298 53.743 54.000 0.069 0.000 0.916 79 D CB 0.394 41.164 40.800 -0.050 0.000 1.022 79 D HN 0.269 nan 8.370 nan 0.000 0.515 80 L N 4.013 125.353 121.223 0.195 0.000 2.369 80 L HA 0.164 4.504 4.340 -0.000 0.000 0.279 80 L C 1.523 178.547 176.870 0.258 0.000 1.108 80 L CA -0.245 54.738 54.840 0.238 0.000 0.852 80 L CB 0.663 42.864 42.059 0.236 0.000 1.169 80 L HN 0.487 nan 8.230 nan 0.000 0.452 81 H N 4.763 123.888 119.070 0.093 0.000 2.548 81 H HA 0.123 4.679 4.556 -0.000 0.000 0.268 81 H C 0.920 176.182 175.328 -0.110 0.000 0.975 81 H CA -0.169 55.891 56.048 0.020 0.000 1.195 81 H CB 0.406 30.209 29.762 0.069 0.000 1.397 81 H HN 0.557 nan 8.280 nan 0.000 0.572 82 L N 1.889 123.099 121.223 -0.021 0.000 3.742 82 L HA -0.257 4.083 4.340 -0.000 0.000 0.431 82 L C 0.060 176.691 176.870 -0.398 0.000 1.220 82 L CA 0.312 55.008 54.840 -0.241 0.000 0.863 82 L CB -1.525 40.486 42.059 -0.081 0.000 1.751 82 L HN 0.176 nan 8.230 nan 0.000 0.922 83 S N -1.826 113.632 115.700 -0.404 0.000 2.615 83 S HA 0.472 4.942 4.470 -0.000 0.000 0.269 83 S C 0.197 174.484 174.600 -0.522 0.000 1.161 83 S CA -0.523 57.391 58.200 -0.477 0.000 0.817 83 S CB 1.776 64.730 63.200 -0.410 0.000 1.131 83 S HN 0.199 nan 8.310 nan 0.000 0.467 84 D N 1.022 121.107 120.400 -0.526 0.000 2.349 84 D HA 0.226 4.866 4.640 -0.000 0.000 0.215 84 D C 0.645 176.479 176.300 -0.777 0.000 1.016 84 D CA 0.749 54.473 54.000 -0.460 0.000 0.870 84 D CB 0.707 41.313 40.800 -0.324 0.000 0.917 84 D HN 0.436 nan 8.370 nan 0.000 0.524 85 T N -1.947 111.931 114.554 -1.128 0.000 2.618 85 T HA 0.298 4.648 4.350 -0.000 0.000 0.286 85 T C -1.424 172.370 174.700 -1.511 0.000 1.027 85 T CA -0.786 60.278 62.100 -1.726 0.000 1.063 85 T CB 0.142 68.561 68.868 -0.749 0.000 1.440 85 T HN -0.103 nan 8.240 nan 0.000 0.505 86 W N 1.982 122.808 121.300 -0.791 0.000 2.443 86 W HA 0.461 5.121 4.660 -0.000 0.000 0.335 86 W C 0.502 176.955 176.519 -0.111 0.000 1.382 86 W CA -0.247 57.055 57.345 -0.072 0.000 1.305 86 W CB -0.088 29.430 29.460 0.096 0.000 1.283 86 W HN 0.684 nan 8.180 nan 0.000 0.567 87 A N 4.081 127.050 122.820 0.248 0.000 2.318 87 A HA 0.722 5.041 4.320 -0.000 0.000 0.324 87 A C -0.664 176.811 177.584 -0.182 0.000 1.170 87 A CA -0.545 51.419 52.037 -0.121 0.000 0.810 87 A CB 0.766 19.618 19.000 -0.246 0.000 1.198 87 A HN 0.642 nan 8.150 nan 0.000 0.484 88 D N 1.168 121.429 120.400 -0.231 0.000 2.768 88 D HA 0.500 5.140 4.640 -0.000 0.000 0.327 88 D C -2.721 173.445 176.300 -0.224 0.000 1.302 88 D CA -1.104 52.761 54.000 -0.226 0.000 0.897 88 D CB 0.416 41.113 40.800 -0.172 0.000 1.420 88 D HN 0.062 nan 8.370 nan 0.000 0.494 89 P HA -0.082 nan 4.420 nan 0.000 0.221 89 P C 1.068 178.425 177.300 0.096 0.000 1.145 89 P CA 1.593 64.661 63.100 -0.053 0.000 0.795 89 P CB 0.040 31.688 31.700 -0.087 0.000 0.775 90 S N -2.657 113.055 115.700 0.019 0.000 2.548 90 S HA 0.082 4.552 4.470 -0.000 0.000 0.215 90 S C 0.261 174.939 174.600 0.131 0.000 0.976 90 S CA -0.008 58.256 58.200 0.107 0.000 0.908 90 S CB -0.393 62.809 63.200 0.004 0.000 0.781 90 S HN -0.087 nan 8.310 nan 0.000 0.519 91 D N 0.565 120.885 120.400 -0.133 0.000 2.548 91 D HA 0.261 4.900 4.640 -0.000 0.000 0.214 91 D C -1.445 174.441 176.300 -0.691 0.000 1.345 91 D CA -0.059 53.747 54.000 -0.324 0.000 0.945 91 D CB 1.244 41.965 40.800 -0.132 0.000 1.499 91 D HN -0.006 nan 8.370 nan 0.000 0.579 92 Q N 2.488 121.491 119.800 -1.330 0.000 2.943 92 Q HA 0.244 4.584 4.340 -0.000 0.000 0.327 92 Q C -0.622 174.901 176.000 -0.795 0.000 0.937 92 Q CA -0.364 54.735 55.803 -1.174 0.000 0.914 92 Q CB 1.260 28.984 28.738 -1.689 0.000 1.339 92 Q HN 0.353 nan 8.270 nan 0.000 0.417 93 T N 1.825 116.106 114.554 -0.455 0.000 2.769 93 T HA 0.119 4.469 4.350 -0.000 0.000 0.293 93 T C 0.504 175.051 174.700 -0.255 0.000 0.931 93 T CA 0.439 62.387 62.100 -0.253 0.000 1.139 93 T CB 0.477 69.229 68.868 -0.193 0.000 0.881 93 T HN 0.206 nan 8.240 nan 0.000 0.532 94 T N 7.421 121.882 114.554 -0.155 0.000 2.934 94 T HA 0.108 4.458 4.350 -0.000 0.000 0.306 94 T C -2.034 172.515 174.700 -0.252 0.000 1.042 94 T CA -0.771 61.245 62.100 -0.141 0.000 1.145 94 T CB 0.147 69.034 68.868 0.032 0.000 0.982 94 T HN 0.340 nan 8.240 nan 0.000 0.544 95 P HA 0.042 nan 4.420 nan 0.000 0.265 95 P C -0.101 176.983 177.300 -0.360 0.000 1.187 95 P CA -0.082 62.615 63.100 -0.673 0.000 0.766 95 P CB 0.361 31.154 31.700 -1.511 0.000 0.820 96 S N 2.495 118.048 115.700 -0.244 0.000 2.546 96 S HA 0.292 4.762 4.470 -0.000 0.000 0.290 96 S C 1.576 176.173 174.600 -0.006 0.000 1.290 96 S CA 1.115 59.260 58.200 -0.092 0.000 1.069 96 S CB -1.104 62.051 63.200 -0.076 0.000 0.846 96 S HN 0.877 nan 8.310 nan 0.000 0.495 97 G N 4.128 112.983 108.800 0.092 0.000 2.299 97 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.237 97 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.237 97 G C -0.016 175.095 174.900 0.352 0.000 1.027 97 G CA 0.130 45.347 45.100 0.195 0.000 0.619 97 G HN 0.617 nan 8.290 nan 0.000 0.513 98 W N 1.440 122.749 121.300 0.016 0.000 2.183 98 W HA 0.749 5.409 4.660 -0.000 0.000 0.348 98 W C 0.941 177.482 176.519 0.037 0.000 1.257 98 W CA -0.548 56.814 57.345 0.029 0.000 1.324 98 W CB 0.668 30.124 29.460 -0.007 0.000 1.144 98 W HN 0.179 nan 8.180 nan 0.000 0.622 99 S N 0.341 116.193 115.700 0.254 0.000 2.528 99 S HA 0.230 4.700 4.470 -0.000 0.000 0.277 99 S C 0.714 175.403 174.600 0.148 0.000 1.297 99 S CA -0.091 58.204 58.200 0.158 0.000 1.052 99 S CB 0.169 63.434 63.200 0.109 0.000 0.917 99 S HN 0.462 nan 8.310 nan 0.000 0.492 100 T N 0.360 114.982 114.554 0.113 0.000 3.182 100 T HA 0.204 4.554 4.350 -0.000 0.000 0.277 100 T C 0.940 175.685 174.700 0.075 0.000 1.013 100 T CA 0.203 62.362 62.100 0.099 0.000 0.900 100 T CB -0.084 68.836 68.868 0.087 0.000 1.098 100 T HN 0.677 nan 8.240 nan 0.000 0.543 101 T N -3.019 111.576 114.554 0.068 0.000 3.080 101 T HA 0.260 4.609 4.350 -0.000 0.000 0.280 101 T C -0.451 174.275 174.700 0.042 0.000 0.926 101 T CA -0.210 61.920 62.100 0.049 0.000 0.883 101 T CB 0.564 69.456 68.868 0.040 0.000 1.194 101 T HN 0.232 nan 8.240 nan 0.000 0.541 102 D N 0.594 121.024 120.400 0.050 0.000 2.616 102 D HA 0.264 4.904 4.640 -0.000 0.000 0.238 102 D C 0.580 176.911 176.300 0.050 0.000 1.354 102 D CA -0.588 53.435 54.000 0.039 0.000 0.970 102 D CB 1.953 42.769 40.800 0.027 0.000 1.369 102 D HN 0.046 nan 8.370 nan 0.000 0.585 103 L N 3.956 125.208 121.223 0.048 0.000 2.191 103 L HA 0.117 4.457 4.340 -0.000 0.000 0.212 103 L C 2.050 178.957 176.870 0.061 0.000 1.103 103 L CA 2.405 57.280 54.840 0.058 0.000 0.769 103 L CB -0.196 41.894 42.059 0.052 0.000 0.908 103 L HN 0.591 nan 8.230 nan 0.000 0.438 104 G N -2.046 106.781 108.800 0.045 0.000 2.414 104 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.215 104 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.215 104 G C 1.469 176.417 174.900 0.079 0.000 1.188 104 G CA 1.073 46.200 45.100 0.046 0.000 0.783 104 G HN 0.379 nan 8.290 nan 0.000 0.537 105 T N 0.991 115.580 114.554 0.059 0.000 2.788 105 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 105 T C 2.245 177.023 174.700 0.129 0.000 1.044 105 T CA 1.231 63.385 62.100 0.091 0.000 1.139 105 T CB -0.189 68.708 68.868 0.049 0.000 0.867 105 T HN 0.122 nan 8.240 nan 0.000 0.454 106 L N 0.934 122.206 121.223 0.081 0.000 2.109 106 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 106 L C 2.216 179.098 176.870 0.021 0.000 1.086 106 L CA 1.720 56.583 54.840 0.039 0.000 0.760 106 L CB -0.373 41.739 42.059 0.088 0.000 0.910 106 L HN 0.048 nan 8.230 nan 0.000 0.437 107 K N -1.554 118.899 120.400 0.087 0.000 2.097 107 K HA -0.246 4.074 4.320 -0.000 0.000 0.206 107 K C 1.950 178.620 176.600 0.116 0.000 1.049 107 K CA 1.924 58.275 56.287 0.108 0.000 0.933 107 K CB -0.478 32.098 32.500 0.126 0.000 0.717 107 K HN 0.453 nan 8.250 nan 0.000 0.442 108 W N 2.453 123.730 121.300 -0.037 0.000 2.379 108 W HA -0.174 4.486 4.660 -0.000 0.000 0.307 108 W C 1.989 178.473 176.519 -0.059 0.000 1.200 108 W CA 1.442 58.769 57.345 -0.030 0.000 1.297 108 W CB -0.112 29.315 29.460 -0.055 0.000 1.140 108 W HN 0.068 nan 8.180 nan 0.000 0.507 109 Q N -0.317 119.372 119.800 -0.185 0.000 2.124 109 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 109 Q C 2.120 177.635 176.000 -0.809 0.000 0.977 109 Q CA 1.721 57.135 55.803 -0.647 0.000 0.850 109 Q CB -0.682 27.528 28.738 -0.879 0.000 0.901 109 Q HN 0.323 nan 8.270 nan 0.000 0.429 110 L N -0.485 120.401 121.223 -0.560 0.000 2.109 110 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 110 L C 2.080 178.928 176.870 -0.037 0.000 1.086 110 L CA 1.665 56.347 54.840 -0.262 0.000 0.760 110 L CB -0.647 41.400 42.059 -0.020 0.000 0.910 110 L HN 0.197 nan 8.230 nan 0.000 0.437 111 Y N 0.194 120.382 120.300 -0.187 0.000 2.163 111 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 111 Y C 2.351 178.114 175.900 -0.228 0.000 1.136 111 Y CA 2.005 60.017 58.100 -0.146 0.000 1.147 111 Y CB -0.311 38.066 38.460 -0.137 0.000 0.987 111 Y HN 0.298 nan 8.280 nan 0.000 0.509 112 N N -0.483 118.022 118.700 -0.325 0.000 2.120 112 N HA -0.230 4.510 4.740 -0.000 0.000 0.188 112 N C 1.656 177.012 175.510 -0.257 0.000 1.024 112 N CA 1.663 54.464 53.050 -0.415 0.000 0.852 112 N CB -0.921 37.121 38.487 -0.741 0.000 1.003 112 N HN 0.585 nan 8.380 nan 0.000 0.424 113 Y N 1.568 121.712 120.300 -0.259 0.000 2.114 113 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 113 Y C 2.615 178.492 175.900 -0.038 0.000 1.143 113 Y CA 2.406 60.479 58.100 -0.044 0.000 1.135 113 Y CB -0.959 37.615 38.460 0.190 0.000 0.980 113 Y HN 0.200 nan 8.280 nan 0.000 0.499 114 T N -1.076 113.417 114.554 -0.102 0.000 2.833 114 T HA -0.245 4.105 4.350 -0.000 0.000 0.269 114 T C 1.885 176.408 174.700 -0.296 0.000 1.054 114 T CA 1.496 63.472 62.100 -0.207 0.000 1.135 114 T CB -0.955 67.877 68.868 -0.060 0.000 0.869 114 T HN 0.421 nan 8.240 nan 0.000 0.466 115 L N 0.614 121.625 121.223 -0.352 0.000 2.056 115 L HA 0.089 4.429 4.340 -0.000 0.000 0.207 115 L C 2.706 179.442 176.870 -0.223 0.000 1.078 115 L CA 1.728 56.367 54.840 -0.336 0.000 0.749 115 L CB -0.458 41.310 42.059 -0.485 0.000 0.901 115 L HN 0.106 nan 8.230 nan 0.000 0.433 116 E N -0.605 119.462 120.200 -0.223 0.000 2.072 116 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 116 E C 2.193 178.712 176.600 -0.135 0.000 0.985 116 E CA 1.449 57.761 56.400 -0.146 0.000 0.801 116 E CB -0.466 29.165 29.700 -0.115 0.000 0.750 116 E HN 0.334 nan 8.360 nan 0.000 0.452 117 V N -0.216 119.544 119.914 -0.257 0.000 2.282 117 V HA -0.365 3.755 4.120 -0.000 0.000 0.249 117 V C 2.469 178.571 176.094 0.014 0.000 1.057 117 V CA 1.944 64.144 62.300 -0.166 0.000 1.032 117 V CB -0.457 31.131 31.823 -0.390 0.000 0.645 117 V HN 0.414 nan 8.190 nan 0.000 0.447 118 C N -0.192 119.055 119.300 -0.089 0.000 2.446 118 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 118 C C 2.628 177.640 174.990 0.036 0.000 1.275 118 C CA 0.862 59.855 59.018 -0.041 0.000 1.727 118 C CB -1.423 26.252 27.740 -0.108 0.000 2.010 118 C HN 0.624 nan 8.230 nan 0.000 0.486 119 N N 0.691 119.385 118.700 -0.009 0.000 2.223 119 N HA -0.096 4.644 4.740 -0.000 0.000 0.185 119 N C 1.720 177.247 175.510 0.029 0.000 1.016 119 N CA 1.445 54.496 53.050 0.003 0.000 0.863 119 N CB -0.615 37.857 38.487 -0.025 0.000 0.983 119 N HN 0.475 nan 8.380 nan 0.000 0.429 120 T N 0.050 114.634 114.554 0.050 0.000 2.857 120 T HA 0.016 4.366 4.350 -0.000 0.000 0.266 120 T C 1.484 176.170 174.700 -0.025 0.000 1.048 120 T CA 0.615 62.721 62.100 0.011 0.000 1.139 120 T CB -0.207 68.662 68.868 0.002 0.000 0.874 120 T HN 0.111 nan 8.240 nan 0.000 0.455 121 F N 1.581 121.505 119.950 -0.043 0.000 2.206 121 F HA 0.160 4.687 4.527 -0.000 0.000 0.298 121 F C 2.545 178.331 175.800 -0.025 0.000 1.090 121 F CA 0.498 58.480 58.000 -0.030 0.000 1.323 121 F CB -0.718 38.264 39.000 -0.029 0.000 1.028 121 F HN 0.110 nan 8.300 nan 0.000 0.492 122 A N -0.314 122.585 122.820 0.131 0.000 1.933 122 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 122 A C 2.100 179.696 177.584 0.020 0.000 1.175 122 A CA 1.741 53.815 52.037 0.063 0.000 0.628 122 A CB -0.755 18.269 19.000 0.041 0.000 0.814 122 A HN 0.404 nan 8.150 nan 0.000 0.444 123 E N -0.196 120.004 120.200 -0.000 0.000 2.204 123 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 123 E C 1.007 177.583 176.600 -0.040 0.000 0.990 123 E CA 0.933 57.320 56.400 -0.022 0.000 0.821 123 E CB -0.063 29.617 29.700 -0.032 0.000 0.750 123 E HN 0.591 nan 8.360 nan 0.000 0.477 124 N N 0.777 119.436 118.700 -0.067 0.000 2.270 124 N HA -0.056 4.683 4.740 -0.000 0.000 0.198 124 N C -0.512 174.970 175.510 -0.047 0.000 1.117 124 N CA 0.258 53.255 53.050 -0.088 0.000 0.845 124 N CB 0.630 39.008 38.487 -0.181 0.000 0.980 124 N HN 0.036 nan 8.380 nan 0.000 0.486 125 D N 0.756 121.149 120.400 -0.012 0.000 2.746 125 D HA -0.169 4.471 4.640 -0.000 0.000 0.236 125 D C -0.999 175.322 176.300 0.036 0.000 1.129 125 D CA 0.531 54.539 54.000 0.013 0.000 0.691 125 D CB -1.408 39.394 40.800 0.003 0.000 1.077 125 D HN 0.317 nan 8.370 nan 0.000 0.432 126 I N 1.073 121.688 120.570 0.075 0.000 2.382 126 I HA 0.279 4.449 4.170 -0.000 0.000 0.286 126 I C 0.380 176.605 176.117 0.179 0.000 1.002 126 I CA -0.912 60.473 61.300 0.142 0.000 1.135 126 I CB 1.366 39.498 38.000 0.219 0.000 1.288 126 I HN -0.077 nan 8.210 nan 0.000 0.448 127 D N 6.714 127.185 120.400 0.118 0.000 2.313 127 D HA 0.473 5.113 4.640 -0.000 0.000 0.247 127 D C -0.324 176.018 176.300 0.070 0.000 1.094 127 D CA 0.157 54.206 54.000 0.082 0.000 0.925 127 D CB 1.872 42.707 40.800 0.058 0.000 1.188 127 D HN 0.217 nan 8.370 nan 0.000 0.430 128 I N 1.439 122.015 120.570 0.011 0.000 2.418 128 I HA 0.054 4.224 4.170 -0.000 0.000 0.287 128 I C 1.121 177.226 176.117 -0.021 0.000 1.008 128 I CA -0.406 60.871 61.300 -0.037 0.000 1.104 128 I CB 2.217 40.124 38.000 -0.154 0.000 1.264 128 I HN 0.227 nan 8.210 nan 0.000 0.438 129 E N 5.894 126.106 120.200 0.019 0.000 2.046 129 E HA 0.154 4.504 4.350 -0.000 0.000 0.190 129 E C -0.056 176.511 176.600 -0.055 0.000 0.982 129 E CA 1.608 58.029 56.400 0.034 0.000 0.800 129 E CB 0.320 30.096 29.700 0.127 0.000 0.756 129 E HN 0.530 nan 8.360 nan 0.000 0.449 130 I N 0.343 120.858 120.570 -0.092 0.000 2.647 130 I HA 0.382 4.552 4.170 -0.000 0.000 0.295 130 I C -1.064 174.983 176.117 -0.116 0.000 1.078 130 I CA -0.942 60.228 61.300 -0.216 0.000 1.048 130 I CB 2.474 40.164 38.000 -0.517 0.000 1.239 130 I HN -0.033 nan 8.210 nan 0.000 0.421 131 I N 4.329 124.821 120.570 -0.129 0.000 2.512 131 I HA 0.375 4.545 4.170 -0.000 0.000 0.287 131 I C -0.441 175.675 176.117 -0.002 0.000 1.069 131 I CA 0.002 61.283 61.300 -0.031 0.000 1.056 131 I CB 1.639 39.589 38.000 -0.083 0.000 1.229 131 I HN 0.671 nan 8.210 nan 0.000 0.429 132 S N 7.785 123.551 115.700 0.109 0.000 2.462 132 S HA 0.555 5.025 4.470 -0.000 0.000 0.294 132 S C -0.272 174.391 174.600 0.104 0.000 1.144 132 S CA -0.838 57.431 58.200 0.115 0.000 1.088 132 S CB 1.359 64.682 63.200 0.205 0.000 1.009 132 S HN 0.449 nan 8.310 nan 0.000 0.484 133 I N 3.401 124.018 120.570 0.077 0.000 2.243 133 I HA 0.480 4.649 4.170 -0.000 0.000 0.297 133 I C 1.177 177.334 176.117 0.067 0.000 1.161 133 I CA 0.753 62.101 61.300 0.081 0.000 1.298 133 I CB -1.151 36.888 38.000 0.065 0.000 1.475 133 I HN 1.162 nan 8.210 nan 0.000 0.561 134 G N 5.267 114.107 108.800 0.068 0.000 2.619 134 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.686 134 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.686 134 G C -0.867 174.019 174.900 -0.024 0.000 1.256 134 G CA -0.916 44.181 45.100 -0.004 0.000 0.826 134 G HN 0.668 nan 8.290 nan 0.000 0.619 135 N N 0.489 119.088 118.700 -0.168 0.000 2.399 135 N HA 0.507 5.247 4.740 -0.000 0.000 0.280 135 N C 0.203 175.487 175.510 -0.377 0.000 1.008 135 N CA -0.025 52.896 53.050 -0.216 0.000 0.894 135 N CB 0.837 38.970 38.487 -0.590 0.000 1.273 135 N HN 0.824 nan 8.380 nan 0.000 0.486 136 E N 2.496 122.319 120.200 -0.627 0.000 2.222 136 E HA -0.204 4.146 4.350 -0.000 0.000 0.189 136 E C 0.231 176.574 176.600 -0.430 0.000 1.415 136 E CA 0.495 56.502 56.400 -0.654 0.000 0.689 136 E CB -1.240 28.144 29.700 -0.526 0.000 1.107 136 E HN 0.698 nan 8.360 nan 0.000 0.350 137 I N -2.197 118.125 120.570 -0.413 0.000 3.752 137 I HA 0.098 4.268 4.170 -0.000 0.000 0.313 137 I C 1.947 177.815 176.117 -0.416 0.000 1.304 137 I CA -0.131 60.970 61.300 -0.332 0.000 1.171 137 I CB -0.128 37.736 38.000 -0.227 0.000 1.038 137 I HN 0.087 nan 8.210 nan 0.000 0.427 138 R N 2.282 122.497 120.500 -0.475 0.000 2.139 138 R HA -0.104 4.236 4.340 -0.000 0.000 0.243 138 R C 1.633 177.879 176.300 -0.090 0.000 1.145 138 R CA 1.675 57.520 56.100 -0.424 0.000 0.976 138 R CB -0.001 30.115 30.300 -0.307 0.000 0.866 138 R HN 0.600 nan 8.270 nan 0.000 0.449 139 A N 0.050 122.858 122.820 -0.020 0.000 2.684 139 A HA 0.447 4.767 4.320 -0.000 0.000 0.288 139 A C 0.456 178.192 177.584 0.252 0.000 1.337 139 A CA 0.257 52.366 52.037 0.120 0.000 0.946 139 A CB -0.262 18.863 19.000 0.209 0.000 1.093 139 A HN 0.608 nan 8.150 nan 0.000 0.543 140 G N -0.524 108.365 108.800 0.150 0.000 2.632 140 G HA2 0.054 4.014 3.960 -0.000 0.000 0.224 140 G HA3 0.054 4.014 3.960 -0.000 0.000 0.224 140 G C -0.385 174.583 174.900 0.113 0.000 1.341 140 G CA -0.078 45.138 45.100 0.192 0.000 0.880 140 G HN 1.809 nan 8.290 nan 0.000 0.566 141 L N -3.955 117.324 121.223 0.092 0.000 2.765 141 L HA 0.826 5.166 4.340 -0.000 0.000 0.263 141 L C 0.536 177.360 176.870 -0.077 0.000 1.068 141 L CA -1.179 53.575 54.840 -0.144 0.000 0.903 141 L CB 1.373 43.384 42.059 -0.080 0.000 1.512 141 L HN 1.469 nan 8.230 nan 0.000 0.404 142 L N 0.156 121.274 121.223 -0.176 0.000 3.965 142 L HA -0.217 4.123 4.340 -0.000 0.000 0.499 142 L C -0.782 176.176 176.870 0.145 0.000 1.194 142 L CA 0.529 55.355 54.840 -0.024 0.000 0.707 142 L CB -1.336 40.783 42.059 0.100 0.000 1.414 142 L HN 0.454 nan 8.230 nan 0.000 0.802 143 W N 1.845 123.133 121.300 -0.020 0.000 2.137 143 W HA 0.217 4.877 4.660 -0.000 0.000 0.344 143 W C -0.717 175.798 176.519 -0.006 0.000 1.286 143 W CA -1.752 55.579 57.345 -0.022 0.000 1.240 143 W CB -0.552 28.884 29.460 -0.040 0.000 1.141 143 W HN 0.114 nan 8.180 nan 0.000 0.579 144 P HA -0.078 nan 4.420 nan 0.000 0.245 144 P C 1.546 178.908 177.300 0.102 0.000 1.203 144 P CA 0.603 63.783 63.100 0.133 0.000 0.792 144 P CB 0.591 32.320 31.700 0.048 0.000 0.997 145 L N 0.340 121.638 121.223 0.126 0.000 2.079 145 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 145 L C 2.141 179.070 176.870 0.098 0.000 1.081 145 L CA 2.270 57.167 54.840 0.095 0.000 0.752 145 L CB -1.949 40.170 42.059 0.100 0.000 0.896 145 L HN 0.089 nan 8.230 nan 0.000 0.433 146 G N -0.807 108.093 108.800 0.167 0.000 3.518 146 G HA2 0.037 3.997 3.960 -0.000 0.000 0.273 146 G HA3 0.037 3.997 3.960 -0.000 0.000 0.273 146 G C 0.545 175.552 174.900 0.179 0.000 1.199 146 G CA -0.343 44.852 45.100 0.159 0.000 0.899 146 G HN 0.198 nan 8.290 nan 0.000 0.533 147 E N 0.400 120.632 120.200 0.053 0.000 2.422 147 E HA 0.006 4.356 4.350 -0.000 0.000 0.260 147 E C 1.604 178.088 176.600 -0.193 0.000 1.108 147 E CA 0.496 56.774 56.400 -0.203 0.000 0.943 147 E CB 0.865 30.366 29.700 -0.333 0.000 0.961 147 E HN 0.265 nan 8.360 nan 0.000 0.443 148 T N -2.325 112.073 114.554 -0.261 0.000 3.163 148 T HA -0.095 4.255 4.350 -0.000 0.000 0.260 148 T C 1.392 175.951 174.700 -0.234 0.000 1.156 148 T CA 0.758 62.601 62.100 -0.428 0.000 1.072 148 T CB -0.174 68.507 68.868 -0.311 0.000 0.937 148 T HN 0.312 nan 8.240 nan 0.000 0.528 149 S N 0.352 115.966 115.700 -0.143 0.000 2.660 149 S HA 0.198 4.668 4.470 -0.000 0.000 0.228 149 S C 0.808 175.401 174.600 -0.013 0.000 0.966 149 S CA -0.099 58.071 58.200 -0.050 0.000 0.940 149 S CB -0.252 62.903 63.200 -0.074 0.000 0.773 149 S HN 0.423 nan 8.310 nan 0.000 0.535 150 S N -0.144 115.526 115.700 -0.050 0.000 2.592 150 S HA 0.371 4.841 4.470 -0.000 0.000 0.151 150 S C -0.308 174.280 174.600 -0.020 0.000 1.280 150 S CA -0.715 57.487 58.200 0.003 0.000 1.187 150 S CB -0.435 62.763 63.200 -0.003 0.000 1.471 150 S HN 0.315 nan 8.310 nan 0.000 0.409 151 Y N 1.439 121.731 120.300 -0.013 0.000 2.483 151 Y HA -0.042 4.508 4.550 -0.000 0.000 0.291 151 Y C 2.651 178.523 175.900 -0.046 0.000 1.143 151 Y CA 1.490 59.560 58.100 -0.049 0.000 1.289 151 Y CB 0.044 38.442 38.460 -0.103 0.000 0.983 151 Y HN 0.606 nan 8.280 nan 0.000 0.556 152 S N -0.062 115.700 115.700 0.103 0.000 2.355 152 S HA -0.170 4.300 4.470 -0.000 0.000 0.222 152 S C 1.976 176.603 174.600 0.046 0.000 1.031 152 S CA 1.401 59.636 58.200 0.057 0.000 0.993 152 S CB -0.218 63.007 63.200 0.041 0.000 0.859 152 S HN 0.471 nan 8.310 nan 0.000 0.453 153 N N 1.519 120.242 118.700 0.039 0.000 2.120 153 N HA 0.036 4.776 4.740 -0.000 0.000 0.188 153 N C 1.673 177.216 175.510 0.055 0.000 1.024 153 N CA 1.197 54.274 53.050 0.044 0.000 0.852 153 N CB -0.487 38.023 38.487 0.038 0.000 1.003 153 N HN 0.438 nan 8.380 nan 0.000 0.424 154 I N 0.181 120.770 120.570 0.032 0.000 2.163 154 I HA -0.197 3.972 4.170 -0.000 0.000 0.243 154 I C 2.301 178.462 176.117 0.072 0.000 1.085 154 I CA 1.374 62.701 61.300 0.044 0.000 1.347 154 I CB -0.651 37.338 38.000 -0.019 0.000 1.044 154 I HN 0.180 nan 8.210 nan 0.000 0.408 155 G N 0.326 109.162 108.800 0.059 0.000 2.422 155 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 155 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 155 G C 1.849 176.824 174.900 0.126 0.000 1.146 155 G CA 0.804 45.951 45.100 0.078 0.000 0.769 155 G HN 0.498 nan 8.290 nan 0.000 0.547 156 A N 0.544 123.426 122.820 0.103 0.000 1.902 156 A HA 0.116 4.436 4.320 -0.000 0.000 0.217 156 A C 2.426 180.122 177.584 0.186 0.000 1.181 156 A CA 1.239 53.350 52.037 0.124 0.000 0.623 156 A CB -0.380 18.668 19.000 0.080 0.000 0.818 156 A HN 0.350 nan 8.150 nan 0.000 0.443 157 L N -0.668 120.647 121.223 0.152 0.000 2.056 157 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 157 L C 2.529 179.505 176.870 0.177 0.000 1.078 157 L CA 0.901 55.835 54.840 0.157 0.000 0.749 157 L CB -0.470 41.669 42.059 0.132 0.000 0.901 157 L HN 0.356 nan 8.230 nan 0.000 0.433 158 L N -1.081 120.245 121.223 0.171 0.000 2.056 158 L HA -0.246 4.094 4.340 -0.000 0.000 0.207 158 L C 2.668 179.664 176.870 0.209 0.000 1.078 158 L CA 1.238 56.173 54.840 0.157 0.000 0.749 158 L CB -0.667 41.465 42.059 0.122 0.000 0.901 158 L HN 0.338 nan 8.230 nan 0.000 0.433 159 H N -0.282 118.900 119.070 0.186 0.000 2.321 159 H HA -0.148 4.408 4.556 -0.000 0.000 0.300 159 H C 2.434 177.990 175.328 0.381 0.000 1.087 159 H CA 2.004 58.227 56.048 0.292 0.000 1.319 159 H CB 0.077 29.991 29.762 0.254 0.000 1.379 159 H HN 0.108 nan 8.280 nan 0.000 0.501 160 S N -0.588 115.312 115.700 0.333 0.000 2.359 160 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 160 S C 2.367 177.135 174.600 0.280 0.000 1.035 160 S CA 1.112 59.498 58.200 0.311 0.000 1.018 160 S CB -0.877 62.479 63.200 0.261 0.000 0.876 160 S HN 0.749 nan 8.310 nan 0.000 0.448 161 G N 1.125 110.037 108.800 0.186 0.000 2.418 161 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.217 161 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.217 161 G C 1.563 176.483 174.900 0.035 0.000 1.158 161 G CA 0.910 46.080 45.100 0.117 0.000 0.771 161 G HN 0.576 nan 8.290 nan 0.000 0.545 162 A N 0.174 123.000 122.820 0.010 0.000 1.908 162 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 162 A C 2.161 179.562 177.584 -0.304 0.000 1.181 162 A CA 1.452 53.400 52.037 -0.149 0.000 0.627 162 A CB -0.690 18.209 19.000 -0.169 0.000 0.818 162 A HN 0.510 nan 8.150 nan 0.000 0.445 163 W N -0.167 121.092 121.300 -0.068 0.000 2.595 163 W HA 0.142 4.802 4.660 -0.000 0.000 0.257 163 W C 2.372 178.884 176.519 -0.011 0.000 1.267 163 W CA 0.705 58.049 57.345 -0.001 0.000 1.300 163 W CB -0.289 29.188 29.460 0.029 0.000 1.120 163 W HN 0.387 nan 8.180 nan 0.000 0.618 164 G N 0.093 108.853 108.800 -0.066 0.000 2.408 164 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 164 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 164 G C 1.522 176.227 174.900 -0.325 0.000 1.150 164 G CA 1.477 46.237 45.100 -0.567 0.000 0.776 164 G HN 0.266 nan 8.290 nan 0.000 0.542 165 V N -0.240 119.542 119.914 -0.220 0.000 2.488 165 V HA 0.131 4.251 4.120 -0.000 0.000 0.246 165 V C 2.406 178.390 176.094 -0.182 0.000 1.046 165 V CA 2.275 64.459 62.300 -0.193 0.000 1.053 165 V CB -0.384 31.333 31.823 -0.176 0.000 0.679 165 V HN 0.297 nan 8.190 nan 0.000 0.458 166 K N -0.064 120.193 120.400 -0.239 0.000 2.103 166 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 166 K C 1.690 178.251 176.600 -0.066 0.000 1.048 166 K CA 1.981 58.113 56.287 -0.258 0.000 0.930 166 K CB -0.219 31.910 32.500 -0.618 0.000 0.716 166 K HN 0.494 nan 8.250 nan 0.000 0.444 167 D N 0.393 120.809 120.400 0.026 0.000 2.349 167 D HA -0.033 4.607 4.640 -0.000 0.000 0.215 167 D C 0.645 176.951 176.300 0.011 0.000 1.016 167 D CA 0.218 54.278 54.000 0.099 0.000 0.870 167 D CB 0.075 41.013 40.800 0.228 0.000 0.917 167 D HN 0.154 nan 8.370 nan 0.000 0.524 168 S N -0.407 115.258 115.700 -0.058 0.000 2.606 168 S HA 0.089 4.559 4.470 -0.000 0.000 0.257 168 S C 0.937 175.522 174.600 -0.026 0.000 1.327 168 S CA -0.368 57.794 58.200 -0.063 0.000 0.984 168 S CB 0.631 63.775 63.200 -0.094 0.000 0.941 168 S HN 0.059 nan 8.310 nan 0.000 0.576 169 N N -0.534 118.155 118.700 -0.018 0.000 2.398 169 N HA 0.139 4.879 4.740 -0.000 0.000 0.188 169 N C -0.651 174.858 175.510 -0.001 0.000 1.122 169 N CA -0.261 52.788 53.050 -0.002 0.000 0.866 169 N CB -0.206 38.283 38.487 0.004 0.000 0.970 169 N HN 0.313 nan 8.380 nan 0.000 0.462 170 L N 1.581 122.798 121.223 -0.010 0.000 2.584 170 L HA -0.037 4.303 4.340 -0.000 0.000 0.272 170 L C 1.514 178.380 176.870 -0.007 0.000 1.195 170 L CA 0.158 54.995 54.840 -0.005 0.000 0.920 170 L CB -0.288 41.757 42.059 -0.024 0.000 1.173 170 L HN 0.141 nan 8.230 nan 0.000 0.489 171 A N 3.859 126.680 122.820 0.003 0.000 1.896 171 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 171 A C 1.049 178.629 177.584 -0.006 0.000 1.206 171 A CA 2.100 54.138 52.037 0.003 0.000 0.647 171 A CB -0.672 18.333 19.000 0.008 0.000 0.828 171 A HN 0.678 nan 8.150 nan 0.000 0.455 172 T N 0.541 115.089 114.554 -0.010 0.000 2.797 172 T HA 0.494 4.844 4.350 -0.000 0.000 0.279 172 T C -0.179 174.495 174.700 -0.043 0.000 0.991 172 T CA 0.035 62.122 62.100 -0.023 0.000 0.979 172 T CB 1.431 70.290 68.868 -0.015 0.000 0.943 172 T HN 0.438 nan 8.240 nan 0.000 0.444 173 T N 2.449 116.965 114.554 -0.064 0.000 2.794 173 T HA 0.427 4.777 4.350 -0.000 0.000 0.296 173 T C -2.458 172.173 174.700 -0.114 0.000 0.949 173 T CA -1.635 60.407 62.100 -0.097 0.000 1.101 173 T CB 0.071 68.865 68.868 -0.123 0.000 0.905 173 T HN 0.213 nan 8.240 nan 0.000 0.516 174 P HA 0.264 nan 4.420 nan 0.000 0.270 174 P C -0.249 176.930 177.300 -0.203 0.000 1.223 174 P CA -0.633 62.383 63.100 -0.140 0.000 0.785 174 P CB 0.424 32.042 31.700 -0.136 0.000 0.923 175 K N 1.381 121.623 120.400 -0.263 0.000 2.379 175 K HA 0.262 4.582 4.320 -0.000 0.000 0.284 175 K C -0.151 176.228 176.600 -0.368 0.000 1.044 175 K CA 0.261 56.279 56.287 -0.448 0.000 0.974 175 K CB -0.434 31.583 32.500 -0.806 0.000 0.962 175 K HN 0.338 nan 8.250 nan 0.000 0.474 176 I N 4.558 124.947 120.570 -0.302 0.000 2.342 176 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 176 I C 0.166 176.247 176.117 -0.060 0.000 1.010 176 I CA -0.396 60.812 61.300 -0.153 0.000 1.308 176 I CB 1.082 39.024 38.000 -0.096 0.000 1.400 176 I HN 0.490 nan 8.210 nan 0.000 0.488 177 M N 7.393 126.985 119.600 -0.014 0.000 2.528 177 M HA 0.598 5.078 4.480 -0.000 0.000 0.321 177 M C -1.631 174.738 176.300 0.116 0.000 1.153 177 M CA -0.513 54.841 55.300 0.091 0.000 0.951 177 M CB 2.138 34.747 32.600 0.015 0.000 1.705 177 M HN 0.442 nan 8.290 nan 0.000 0.451 178 I N 3.388 124.061 120.570 0.172 0.000 2.389 178 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 178 I C -0.893 175.388 176.117 0.273 0.000 0.999 178 I CA -0.592 60.787 61.300 0.133 0.000 1.129 178 I CB 1.527 39.529 38.000 0.003 0.000 1.288 178 I HN 0.757 nan 8.210 nan 0.000 0.444 179 H N 7.182 126.284 119.070 0.054 0.000 2.511 179 H HA 0.514 5.069 4.556 -0.000 0.000 0.328 179 H C -1.665 173.614 175.328 -0.081 0.000 1.044 179 H CA -0.851 55.219 56.048 0.037 0.000 1.212 179 H CB 1.656 31.439 29.762 0.035 0.000 1.428 179 H HN 0.357 nan 8.280 nan 0.000 0.483 180 L N 5.049 126.245 121.223 -0.045 0.000 2.333 180 L HA 0.179 4.519 4.340 -0.000 0.000 0.269 180 L C 0.186 176.901 176.870 -0.258 0.000 1.010 180 L CA -0.528 54.130 54.840 -0.304 0.000 0.818 180 L CB 1.732 43.646 42.059 -0.243 0.000 1.306 180 L HN 0.835 nan 8.230 nan 0.000 0.430 181 D N -0.130 120.082 120.400 -0.315 0.000 2.469 181 D HA 0.062 4.702 4.640 -0.000 0.000 0.278 181 D C -0.573 175.636 176.300 -0.152 0.000 1.231 181 D CA -0.309 53.582 54.000 -0.183 0.000 1.075 181 D CB 0.210 40.888 40.800 -0.205 0.000 1.121 181 D HN 0.472 nan 8.370 nan 0.000 0.571 182 D N -1.130 119.192 120.400 -0.129 0.000 2.720 182 D HA -0.112 4.528 4.640 -0.000 0.000 0.229 182 D C 1.331 177.341 176.300 -0.483 0.000 1.198 182 D CA 0.975 54.746 54.000 -0.380 0.000 0.639 182 D CB -1.402 39.067 40.800 -0.552 0.000 1.003 182 D HN 0.655 nan 8.370 nan 0.000 0.411 183 G N 0.094 108.831 108.800 -0.104 0.000 2.535 183 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 183 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 183 G C 1.384 176.313 174.900 0.049 0.000 1.122 183 G CA 0.567 45.675 45.100 0.012 0.000 0.769 183 G HN 0.636 nan 8.290 nan 0.000 0.549 184 W N -0.082 121.362 121.300 0.240 0.000 2.905 184 W HA 0.364 5.024 4.660 -0.000 0.000 0.251 184 W C 0.345 176.974 176.519 0.184 0.000 1.305 184 W CA 0.111 57.582 57.345 0.209 0.000 1.465 184 W CB -0.505 29.141 29.460 0.310 0.000 1.122 184 W HN 0.186 nan 8.180 nan 0.000 0.659 185 S N 2.097 117.499 115.700 -0.497 0.000 2.404 185 S HA 0.064 4.534 4.470 -0.000 0.000 0.309 185 S C 0.768 175.368 174.600 0.001 0.000 1.076 185 S CA -0.746 57.246 58.200 -0.346 0.000 1.095 185 S CB -0.265 62.388 63.200 -0.912 0.000 0.972 185 S HN 0.340 nan 8.310 nan 0.000 0.484 186 W N 5.216 126.512 121.300 -0.006 0.000 2.388 186 W HA -0.141 4.519 4.660 -0.000 0.000 0.294 186 W C 0.499 177.046 176.519 0.046 0.000 1.212 186 W CA 1.036 58.396 57.345 0.025 0.000 1.271 186 W CB -0.045 29.449 29.460 0.057 0.000 1.126 186 W HN 0.685 nan 8.180 nan 0.000 0.535 187 D N 0.417 120.710 120.400 -0.178 0.000 2.144 187 D HA -0.227 4.413 4.640 -0.000 0.000 0.199 187 D C 1.997 178.166 176.300 -0.218 0.000 0.984 187 D CA 1.580 55.401 54.000 -0.299 0.000 0.834 187 D CB -0.525 40.220 40.800 -0.091 0.000 0.955 187 D HN 0.388 nan 8.370 nan 0.000 0.465 188 Q N -0.283 119.421 119.800 -0.161 0.000 2.137 188 Q HA -0.069 4.271 4.340 -0.000 0.000 0.198 188 Q C 2.208 178.180 176.000 -0.046 0.000 0.960 188 Q CA 0.681 56.422 55.803 -0.104 0.000 0.847 188 Q CB 0.260 28.893 28.738 -0.174 0.000 0.915 188 Q HN 0.140 nan 8.270 nan 0.000 0.448 189 Q N 0.333 120.089 119.800 -0.074 0.000 2.020 189 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 189 Q C 1.809 177.849 176.000 0.067 0.000 0.982 189 Q CA 1.430 57.272 55.803 0.064 0.000 0.838 189 Q CB -0.585 28.266 28.738 0.189 0.000 0.899 189 Q HN 0.301 nan 8.270 nan 0.000 0.423 190 N N 0.245 118.708 118.700 -0.395 0.000 2.043 190 N HA -0.210 4.530 4.740 -0.000 0.000 0.193 190 N C 1.670 177.095 175.510 -0.142 0.000 1.037 190 N CA 1.399 54.148 53.050 -0.503 0.000 0.851 190 N CB -0.505 37.146 38.487 -1.392 0.000 1.027 190 N HN 0.253 nan 8.380 nan 0.000 0.422 191 Y N -0.041 120.119 120.300 -0.234 0.000 2.114 191 Y HA -0.236 4.314 4.550 -0.000 0.000 0.282 191 Y C 2.189 178.014 175.900 -0.126 0.000 1.165 191 Y CA 2.005 60.008 58.100 -0.161 0.000 1.148 191 Y CB -0.869 37.506 38.460 -0.142 0.000 0.972 191 Y HN 0.194 nan 8.280 nan 0.000 0.504 192 F N -0.570 119.391 119.950 0.017 0.000 2.069 192 F HA -0.287 4.240 4.527 -0.000 0.000 0.298 192 F C 1.829 177.482 175.800 -0.245 0.000 1.113 192 F CA 1.959 59.912 58.000 -0.079 0.000 1.214 192 F CB -0.955 37.912 39.000 -0.221 0.000 0.978 192 F HN 0.080 nan 8.300 nan 0.000 0.474 193 Y N 0.524 120.811 120.300 -0.022 0.000 2.163 193 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 193 Y C 2.615 178.448 175.900 -0.112 0.000 1.136 193 Y CA 1.707 59.730 58.100 -0.128 0.000 1.147 193 Y CB -1.160 37.164 38.460 -0.226 0.000 0.987 193 Y HN 0.240 nan 8.280 nan 0.000 0.509 194 E N -0.192 120.079 120.200 0.118 0.000 2.070 194 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 194 E C 1.859 178.349 176.600 -0.183 0.000 1.004 194 E CA 2.341 58.770 56.400 0.048 0.000 0.805 194 E CB -0.191 29.478 29.700 -0.052 0.000 0.744 194 E HN 0.387 nan 8.360 nan 0.000 0.451 195 T N 0.494 114.772 114.554 -0.459 0.000 2.643 195 T HA -0.160 4.190 4.350 -0.000 0.000 0.264 195 T C 1.887 176.341 174.700 -0.410 0.000 1.045 195 T CA 1.450 63.179 62.100 -0.619 0.000 1.155 195 T CB -0.562 67.593 68.868 -1.188 0.000 0.863 195 T HN 0.217 nan 8.240 nan 0.000 0.420 196 V N 1.133 120.805 119.914 -0.403 0.000 2.490 196 V HA -0.063 4.056 4.120 -0.000 0.000 0.250 196 V C 2.111 178.156 176.094 -0.082 0.000 1.061 196 V CA 1.554 63.729 62.300 -0.208 0.000 1.064 196 V CB -0.594 31.005 31.823 -0.374 0.000 0.670 196 V HN 0.486 nan 8.190 nan 0.000 0.461 197 L N 0.103 121.304 121.223 -0.037 0.000 2.240 197 L HA 0.105 4.445 4.340 -0.000 0.000 0.211 197 L C 2.751 179.644 176.870 0.038 0.000 1.106 197 L CA 1.147 56.030 54.840 0.071 0.000 0.793 197 L CB -0.704 41.464 42.059 0.181 0.000 0.927 197 L HN 0.396 nan 8.230 nan 0.000 0.446 198 A N 0.092 122.902 122.820 -0.018 0.000 2.070 198 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 198 A C 2.396 179.964 177.584 -0.025 0.000 1.159 198 A CA 1.971 53.990 52.037 -0.030 0.000 0.656 198 A CB -0.840 18.110 19.000 -0.083 0.000 0.800 198 A HN 0.513 nan 8.150 nan 0.000 0.453 199 T N -4.032 110.506 114.554 -0.026 0.000 2.995 199 T HA 0.275 4.625 4.350 -0.000 0.000 0.269 199 T C 1.637 176.337 174.700 -0.001 0.000 1.091 199 T CA 1.285 63.378 62.100 -0.011 0.000 1.128 199 T CB -0.479 68.391 68.868 0.003 0.000 0.891 199 T HN 1.686 nan 8.240 nan 0.000 0.492 200 G N 1.020 109.827 108.800 0.012 0.000 2.168 200 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.263 200 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.263 200 G C 0.807 175.702 174.900 -0.008 0.000 0.977 200 G CA 0.478 45.586 45.100 0.014 0.000 0.659 200 G HN 0.516 nan 8.290 nan 0.000 0.533 201 E N -1.175 119.023 120.200 -0.004 0.000 2.230 201 E HA 0.182 4.532 4.350 -0.000 0.000 0.192 201 E C 1.107 177.700 176.600 -0.012 0.000 0.987 201 E CA 0.497 56.875 56.400 -0.037 0.000 0.841 201 E CB 0.253 29.954 29.700 0.000 0.000 0.783 201 E HN 0.647 nan 8.360 nan 0.000 0.481 202 L N 1.156 122.429 121.223 0.084 0.000 2.356 202 L HA 0.354 4.694 4.340 -0.000 0.000 0.277 202 L C -0.922 176.089 176.870 0.235 0.000 0.996 202 L CA -0.475 54.489 54.840 0.206 0.000 0.822 202 L CB 1.093 43.260 42.059 0.179 0.000 1.256 202 L HN -0.190 nan 8.230 nan 0.000 0.413 203 L N 3.418 124.835 121.223 0.323 0.000 2.375 203 L HA 0.460 4.800 4.340 -0.000 0.000 0.268 203 L C 1.484 178.536 176.870 0.304 0.000 1.058 203 L CA -0.484 54.523 54.840 0.278 0.000 0.803 203 L CB 1.437 43.660 42.059 0.273 0.000 1.212 203 L HN 0.738 nan 8.230 nan 0.000 0.451 204 S N -0.039 115.788 115.700 0.211 0.000 2.383 204 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 204 S C 1.635 176.206 174.600 -0.048 0.000 1.030 204 S CA 1.997 60.262 58.200 0.108 0.000 1.002 204 S CB -0.184 63.061 63.200 0.074 0.000 0.829 204 S HN 0.921 nan 8.310 nan 0.000 0.467 205 T N -0.915 113.667 114.554 0.046 0.000 3.160 205 T HA 0.079 4.429 4.350 -0.000 0.000 0.257 205 T C 0.853 175.572 174.700 0.031 0.000 1.147 205 T CA 0.485 62.592 62.100 0.012 0.000 1.064 205 T CB -0.138 68.778 68.868 0.080 0.000 0.949 205 T HN 0.165 nan 8.240 nan 0.000 0.526 206 D N 1.014 121.505 120.400 0.151 0.000 2.249 206 D HA 0.184 4.824 4.640 -0.000 0.000 0.205 206 D C 0.300 176.673 176.300 0.121 0.000 0.962 206 D CA 0.511 54.605 54.000 0.157 0.000 0.860 206 D CB 0.137 41.152 40.800 0.359 0.000 0.955 206 D HN 0.655 nan 8.370 nan 0.000 0.505 207 F N -1.291 118.605 119.950 -0.091 0.000 2.613 207 F HA 0.473 5.000 4.527 -0.000 0.000 0.314 207 F C 0.280 175.971 175.800 -0.182 0.000 1.075 207 F CA -1.086 56.830 58.000 -0.140 0.000 0.945 207 F CB 1.084 40.037 39.000 -0.079 0.000 1.310 207 F HN -0.402 nan 8.300 nan 0.000 0.467 208 D N -0.219 120.028 120.400 -0.256 0.000 2.463 208 D HA 0.039 4.679 4.640 -0.000 0.000 0.237 208 D C -0.305 175.912 176.300 -0.139 0.000 1.013 208 D CA 1.177 54.968 54.000 -0.348 0.000 0.910 208 D CB 0.375 40.908 40.800 -0.445 0.000 1.080 208 D HN 0.256 nan 8.370 nan 0.000 0.498 209 Y N -0.253 119.966 120.300 -0.136 0.000 2.549 209 Y HA 0.442 4.992 4.550 -0.000 0.000 0.339 209 Y C -0.273 175.620 175.900 -0.012 0.000 1.053 209 Y CA -1.782 56.257 58.100 -0.103 0.000 1.105 209 Y CB 0.768 39.194 38.460 -0.055 0.000 1.258 209 Y HN -0.296 nan 8.280 nan 0.000 0.478 210 F N 0.379 120.491 119.950 0.271 0.000 2.443 210 F HA 0.694 5.221 4.527 -0.000 0.000 0.335 210 F C 0.595 176.480 175.800 0.142 0.000 1.104 210 F CA -1.155 56.965 58.000 0.201 0.000 1.013 210 F CB 1.865 40.926 39.000 0.101 0.000 1.136 210 F HN 0.463 nan 8.300 nan 0.000 0.470 211 G N 1.831 110.858 108.800 0.378 0.000 2.566 211 G HA2 0.629 4.589 3.960 -0.000 0.000 0.311 211 G HA3 0.629 4.589 3.960 -0.000 0.000 0.311 211 G C -1.703 173.377 174.900 0.300 0.000 1.322 211 G CA -0.874 44.354 45.100 0.215 0.000 0.969 211 G HN 0.715 nan 8.290 nan 0.000 0.490 212 V N -0.667 119.385 119.914 0.229 0.000 2.876 212 V HA 0.867 4.987 4.120 -0.000 0.000 0.312 212 V C -0.035 176.213 176.094 0.257 0.000 1.085 212 V CA -0.975 61.488 62.300 0.270 0.000 0.945 212 V CB 1.651 33.579 31.823 0.174 0.000 1.017 212 V HN 0.655 nan 8.190 nan 0.000 0.428 213 S N 2.393 118.280 115.700 0.311 0.000 2.585 213 S HA 0.706 5.175 4.470 -0.000 0.000 0.277 213 S C -1.089 173.644 174.600 0.221 0.000 1.241 213 S CA -0.248 58.100 58.200 0.246 0.000 1.041 213 S CB 0.928 64.311 63.200 0.306 0.000 0.987 213 S HN 1.054 nan 8.310 nan 0.000 0.512 214 Y N 2.466 122.709 120.300 -0.096 0.000 2.301 214 Y HA 0.486 5.036 4.550 -0.000 0.000 0.325 214 Y C -2.086 173.668 175.900 -0.243 0.000 1.103 214 Y CA -0.921 57.180 58.100 0.002 0.000 1.182 214 Y CB 0.351 38.870 38.460 0.098 0.000 1.139 214 Y HN 0.645 nan 8.280 nan 0.000 0.443 215 Y N 6.897 126.929 120.300 -0.447 0.000 2.468 215 Y HA 0.505 5.055 4.550 -0.000 0.000 0.342 215 Y C -1.828 173.489 175.900 -0.971 0.000 1.021 215 Y CA -2.157 55.506 58.100 -0.728 0.000 1.079 215 Y CB 1.928 40.081 38.460 -0.511 0.000 1.226 215 Y HN 0.402 nan 8.280 nan 0.000 0.460 216 P HA 0.049 nan 4.420 nan 0.000 0.264 216 P C -0.122 176.536 177.300 -1.070 0.000 1.259 216 P CA 0.485 63.103 63.100 -0.803 0.000 0.841 216 P CB 0.280 31.737 31.700 -0.405 0.000 1.232 217 F N -3.227 116.185 119.950 -0.897 0.000 2.850 217 F HA 0.485 5.012 4.527 -0.000 0.000 0.306 217 F C 0.152 175.521 175.800 -0.719 0.000 1.162 217 F CA -1.693 55.692 58.000 -1.025 0.000 1.327 217 F CB -1.071 37.360 39.000 -0.948 0.000 0.953 217 F HN -0.296 nan 8.300 nan 0.000 0.507 218 Y N 0.395 120.594 120.300 -0.169 0.000 2.626 218 Y HA 0.458 5.008 4.550 -0.000 0.000 0.248 218 Y C 0.471 175.966 175.900 -0.675 0.000 1.147 218 Y CA -0.891 57.035 58.100 -0.290 0.000 1.219 218 Y CB 0.517 38.894 38.460 -0.140 0.000 1.279 218 Y HN 0.209 nan 8.280 nan 0.000 0.541 219 S N -0.442 115.006 115.700 -0.421 0.000 2.720 219 S HA 0.439 4.909 4.470 -0.000 0.000 0.318 219 S C 0.203 174.600 174.600 -0.338 0.000 0.872 219 S CA -0.136 57.819 58.200 -0.409 0.000 0.794 219 S CB -0.069 62.945 63.200 -0.310 0.000 1.009 219 S HN 0.248 nan 8.310 nan 0.000 0.491 220 A N 3.298 125.998 122.820 -0.201 0.000 2.225 220 A HA 0.153 4.473 4.320 -0.000 0.000 0.215 220 A C 2.004 179.449 177.584 -0.233 0.000 1.164 220 A CA 1.650 53.603 52.037 -0.140 0.000 0.710 220 A CB -0.623 18.364 19.000 -0.023 0.000 0.780 220 A HN 1.069 nan 8.150 nan 0.000 0.473 221 S N -0.769 114.688 115.700 -0.405 0.000 2.562 221 S HA 0.270 4.740 4.470 -0.000 0.000 0.221 221 S C 1.226 175.239 174.600 -0.978 0.000 0.975 221 S CA 0.461 58.320 58.200 -0.568 0.000 0.918 221 S CB -0.279 62.570 63.200 -0.584 0.000 0.772 221 S HN 0.676 nan 8.310 nan 0.000 0.531 222 A N 2.611 124.815 122.820 -1.027 0.000 3.118 222 A HA 0.387 4.707 4.320 -0.000 0.000 0.256 222 A C 0.774 178.267 177.584 -0.153 0.000 1.667 222 A CA -0.460 50.982 52.037 -0.991 0.000 1.338 222 A CB -0.938 17.508 19.000 -0.924 0.000 1.127 222 A HN 0.471 nan 8.150 nan 0.000 0.634 223 T N -2.079 112.437 114.554 -0.063 0.000 2.868 223 T HA 0.372 4.722 4.350 -0.000 0.000 0.292 223 T C 1.214 176.032 174.700 0.197 0.000 1.028 223 T CA -0.579 61.584 62.100 0.104 0.000 1.059 223 T CB 0.656 69.560 68.868 0.060 0.000 0.991 223 T HN 0.245 nan 8.240 nan 0.000 0.531 224 L N 1.153 122.482 121.223 0.176 0.000 2.141 224 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 224 L C 3.060 179.945 176.870 0.025 0.000 1.094 224 L CA 1.350 56.233 54.840 0.072 0.000 0.763 224 L CB -0.917 41.173 42.059 0.051 0.000 0.908 224 L HN 0.984 nan 8.230 nan 0.000 0.437 225 A N -0.798 122.054 122.820 0.053 0.000 1.902 225 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 225 A C 2.495 180.117 177.584 0.063 0.000 1.181 225 A CA 2.100 54.161 52.037 0.041 0.000 0.623 225 A CB -0.551 18.476 19.000 0.045 0.000 0.818 225 A HN 0.357 nan 8.150 nan 0.000 0.443 226 S N -0.675 115.097 115.700 0.121 0.000 2.368 226 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 226 S C 1.886 176.604 174.600 0.198 0.000 1.029 226 S CA 1.385 59.707 58.200 0.203 0.000 0.988 226 S CB -0.413 62.987 63.200 0.334 0.000 0.838 226 S HN 0.519 nan 8.310 nan 0.000 0.462 227 L N 2.229 123.549 121.223 0.162 0.000 2.017 227 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 227 L C 2.142 178.995 176.870 -0.029 0.000 1.073 227 L CA 1.941 56.809 54.840 0.047 0.000 0.745 227 L CB -0.559 41.353 42.059 -0.245 0.000 0.894 227 L HN 0.150 nan 8.230 nan 0.000 0.432 228 K N -1.458 118.912 120.400 -0.049 0.000 2.103 228 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 228 K C 1.832 178.390 176.600 -0.071 0.000 1.048 228 K CA 2.057 58.305 56.287 -0.066 0.000 0.930 228 K CB -0.216 32.252 32.500 -0.055 0.000 0.716 228 K HN 0.426 nan 8.250 nan 0.000 0.444 229 T N -0.463 114.061 114.554 -0.051 0.000 2.851 229 T HA -0.096 4.254 4.350 -0.000 0.000 0.262 229 T C 1.875 176.457 174.700 -0.197 0.000 1.043 229 T CA 1.365 63.401 62.100 -0.106 0.000 1.140 229 T CB -0.211 68.626 68.868 -0.051 0.000 0.872 229 T HN 0.318 nan 8.240 nan 0.000 0.446 230 S N 0.742 116.401 115.700 -0.067 0.000 2.368 230 S HA 0.024 4.494 4.470 -0.000 0.000 0.224 230 S C 2.059 176.592 174.600 -0.113 0.000 1.029 230 S CA 0.717 58.901 58.200 -0.027 0.000 0.988 230 S CB -0.484 62.832 63.200 0.194 0.000 0.838 230 S HN 0.389 nan 8.310 nan 0.000 0.462 231 L N 0.937 122.114 121.223 -0.077 0.000 2.017 231 L HA -0.088 4.251 4.340 -0.000 0.000 0.208 231 L C 3.010 179.810 176.870 -0.116 0.000 1.073 231 L CA 1.443 56.238 54.840 -0.074 0.000 0.745 231 L CB -0.830 41.193 42.059 -0.061 0.000 0.894 231 L HN 0.470 nan 8.230 nan 0.000 0.432 232 A N -0.131 122.597 122.820 -0.153 0.000 1.930 232 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 232 A C 1.980 179.421 177.584 -0.239 0.000 1.175 232 A CA 1.740 53.681 52.037 -0.161 0.000 0.627 232 A CB -0.460 18.450 19.000 -0.150 0.000 0.815 232 A HN 0.424 nan 8.150 nan 0.000 0.443 233 N N -0.252 118.182 118.700 -0.442 0.000 2.171 233 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 233 N C 1.477 176.700 175.510 -0.480 0.000 1.021 233 N CA 0.865 53.494 53.050 -0.702 0.000 0.854 233 N CB -0.479 37.009 38.487 -1.665 0.000 0.994 233 N HN 0.285 nan 8.380 nan 0.000 0.426 234 L N 1.735 122.763 121.223 -0.324 0.000 2.042 234 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 234 L C 2.317 179.268 176.870 0.136 0.000 1.076 234 L CA 1.627 56.457 54.840 -0.017 0.000 0.749 234 L CB -1.018 40.905 42.059 -0.227 0.000 0.893 234 L HN 0.238 nan 8.230 nan 0.000 0.432 235 Q N -0.852 118.987 119.800 0.065 0.000 2.079 235 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 235 Q C 2.358 178.411 176.000 0.088 0.000 0.974 235 Q CA 1.998 57.881 55.803 0.133 0.000 0.840 235 Q CB -0.001 28.770 28.738 0.054 0.000 0.898 235 Q HN 0.648 nan 8.270 nan 0.000 0.430 236 S N -1.175 114.522 115.700 -0.005 0.000 2.414 236 S HA -0.047 4.423 4.470 -0.000 0.000 0.227 236 S C 1.916 176.492 174.600 -0.041 0.000 1.022 236 S CA 1.364 59.545 58.200 -0.032 0.000 0.958 236 S CB -0.255 62.897 63.200 -0.079 0.000 0.797 236 S HN 0.321 nan 8.310 nan 0.000 0.493 237 T N 0.560 115.074 114.554 -0.067 0.000 2.809 237 T HA 0.118 4.468 4.350 -0.000 0.000 0.260 237 T C 0.875 175.409 174.700 -0.276 0.000 1.039 237 T CA 1.226 63.200 62.100 -0.209 0.000 1.141 237 T CB -0.361 68.324 68.868 -0.305 0.000 0.869 237 T HN 0.617 nan 8.240 nan 0.000 0.437 238 Y N 0.448 120.859 120.300 0.184 0.000 2.449 238 Y HA 0.328 4.878 4.550 -0.000 0.000 0.254 238 Y C 0.598 176.567 175.900 0.114 0.000 1.140 238 Y CA -0.889 57.334 58.100 0.203 0.000 1.272 238 Y CB 0.027 38.728 38.460 0.402 0.000 1.114 238 Y HN 0.110 nan 8.280 nan 0.000 0.525 239 D N 1.113 121.641 120.400 0.213 0.000 2.699 239 D HA -0.203 4.437 4.640 -0.000 0.000 0.239 239 D C -0.479 175.864 176.300 0.073 0.000 1.136 239 D CA 0.855 54.920 54.000 0.109 0.000 0.668 239 D CB -0.638 40.193 40.800 0.050 0.000 1.060 239 D HN 0.300 nan 8.370 nan 0.000 0.429 240 K N -0.148 120.331 120.400 0.132 0.000 2.435 240 K HA 0.600 4.920 4.320 -0.000 0.000 0.251 240 K C -2.570 174.099 176.600 0.115 0.000 0.954 240 K CA -2.070 54.215 56.287 -0.003 0.000 0.820 240 K CB 1.956 34.213 32.500 -0.403 0.000 1.292 240 K HN -0.172 nan 8.250 nan 0.000 0.436 241 P HA 0.038 nan 4.420 nan 0.000 0.272 241 P C -1.194 176.133 177.300 0.047 0.000 1.240 241 P CA -0.613 62.479 63.100 -0.014 0.000 0.791 241 P CB 0.569 32.141 31.700 -0.213 0.000 0.978 242 V N -0.916 119.009 119.914 0.019 0.000 2.656 242 V HA 0.738 4.858 4.120 -0.000 0.000 0.307 242 V C -0.759 175.339 176.094 0.007 0.000 1.051 242 V CA -0.880 61.473 62.300 0.089 0.000 0.893 242 V CB 1.959 33.844 31.823 0.102 0.000 0.999 242 V HN 0.200 nan 8.190 nan 0.000 0.426 243 V N 4.198 124.137 119.914 0.042 0.000 2.638 243 V HA 0.466 4.586 4.120 -0.000 0.000 0.306 243 V C -0.114 176.047 176.094 0.111 0.000 1.052 243 V CA -0.672 61.664 62.300 0.061 0.000 0.885 243 V CB 2.086 33.916 31.823 0.012 0.000 0.999 243 V HN 0.806 nan 8.190 nan 0.000 0.424 244 V N 5.471 125.474 119.914 0.147 0.000 2.372 244 V HA 0.104 4.224 4.120 -0.000 0.000 0.261 244 V C 1.042 177.275 176.094 0.232 0.000 1.055 244 V CA 0.276 62.673 62.300 0.162 0.000 0.930 244 V CB 1.289 33.201 31.823 0.148 0.000 1.031 244 V HN 0.858 nan 8.190 nan 0.000 0.479 245 V N 1.340 121.334 119.914 0.134 0.000 3.608 245 V HA 0.389 4.509 4.120 -0.000 0.000 0.269 245 V C 0.559 176.717 176.094 0.107 0.000 1.245 245 V CA 0.671 63.021 62.300 0.083 0.000 1.138 245 V CB -0.389 31.348 31.823 -0.142 0.000 0.841 245 V HN 0.833 nan 8.190 nan 0.000 0.451 246 E N -0.493 119.765 120.200 0.096 0.000 2.335 246 E HA 0.630 4.980 4.350 -0.000 0.000 0.280 246 E C -1.108 175.368 176.600 -0.207 0.000 0.918 246 E CA -0.181 56.244 56.400 0.041 0.000 0.765 246 E CB 2.465 32.168 29.700 0.004 0.000 1.218 246 E HN 0.292 nan 8.360 nan 0.000 0.425 247 T N 1.789 116.192 114.554 -0.252 0.000 2.775 247 T HA 0.440 4.790 4.350 -0.000 0.000 0.320 247 T C -1.919 172.573 174.700 -0.346 0.000 1.597 247 T CA -0.535 61.319 62.100 -0.410 0.000 1.022 247 T CB 1.421 70.359 68.868 0.118 0.000 1.485 247 T HN 0.559 nan 8.240 nan 0.000 0.494 248 N N 0.326 118.912 118.700 -0.190 0.000 2.823 248 N HA 0.544 5.283 4.740 -0.000 0.000 0.251 248 N C -2.212 173.382 175.510 0.141 0.000 1.392 248 N CA -0.914 52.108 53.050 -0.046 0.000 0.864 248 N CB 2.093 40.818 38.487 0.397 0.000 1.481 248 N HN 0.520 nan 8.380 nan 0.000 0.508 249 W N 2.913 124.347 121.300 0.224 0.000 3.211 249 W HA 0.360 5.020 4.660 -0.000 0.000 0.335 249 W C -3.199 173.470 176.519 0.250 0.000 1.113 249 W CA -1.232 56.151 57.345 0.063 0.000 1.235 249 W CB 1.915 31.342 29.460 -0.055 0.000 1.365 249 W HN 0.342 nan 8.180 nan 0.000 0.476 250 P HA 0.071 nan 4.420 nan 0.000 0.278 250 P C 0.479 177.769 177.300 -0.018 0.000 1.238 250 P CA 0.087 63.028 63.100 -0.265 0.000 0.794 250 P CB 1.777 33.109 31.700 -0.614 0.000 0.955 251 V N -0.560 119.412 119.914 0.096 0.000 3.506 251 V HA 0.209 4.328 4.120 -0.000 0.000 0.263 251 V C 0.695 176.855 176.094 0.110 0.000 1.203 251 V CA 0.599 62.993 62.300 0.157 0.000 1.133 251 V CB -0.439 31.464 31.823 0.132 0.000 0.802 251 V HN 0.661 nan 8.190 nan 0.000 0.459 252 S N -1.009 114.686 115.700 -0.008 0.000 2.592 252 S HA 0.553 5.022 4.470 -0.000 0.000 0.275 252 S C -1.333 173.121 174.600 -0.245 0.000 1.169 252 S CA -0.119 58.057 58.200 -0.040 0.000 0.958 252 S CB 1.406 64.613 63.200 0.011 0.000 1.095 252 S HN 0.588 nan 8.310 nan 0.000 0.471 253 c N 7.993 126.408 118.600 -0.308 0.000 3.384 253 c HA 0.547 5.117 4.570 -0.000 0.000 0.294 253 c C -1.756 172.225 174.090 -0.183 0.000 1.062 253 c CA -1.044 55.017 56.329 -0.446 0.000 1.325 253 c CB 0.059 41.936 42.510 -1.055 0.000 1.793 253 c HN 0.843 nan 8.230 nan 0.000 0.563 254 P HA -0.008 nan 4.420 nan 0.000 0.216 254 P C 0.189 177.473 177.300 -0.026 0.000 1.153 254 P CA 1.417 64.499 63.100 -0.030 0.000 0.848 254 P CB 0.155 31.832 31.700 -0.040 0.000 0.787 255 N N -0.716 117.946 118.700 -0.064 0.000 2.750 255 N HA 0.199 4.939 4.740 -0.000 0.000 0.253 255 N C -2.803 172.664 175.510 -0.070 0.000 1.408 255 N CA -2.141 50.879 53.050 -0.051 0.000 0.780 255 N CB 0.344 38.795 38.487 -0.060 0.000 1.191 255 N HN -0.084 nan 8.380 nan 0.000 0.511 256 P HA 0.164 nan 4.420 nan 0.000 0.271 256 P C 0.521 177.783 177.300 -0.064 0.000 1.216 256 P CA -0.232 62.864 63.100 -0.007 0.000 0.776 256 P CB 1.335 33.174 31.700 0.233 0.000 0.881 257 A N 2.956 125.673 122.820 -0.173 0.000 1.902 257 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 257 A C 0.510 177.787 177.584 -0.512 0.000 1.181 257 A CA 1.288 53.087 52.037 -0.396 0.000 0.623 257 A CB -0.960 17.689 19.000 -0.585 0.000 0.818 257 A HN 0.631 nan 8.150 nan 0.000 0.443 258 Y N -2.097 118.203 120.300 0.001 0.000 2.549 258 Y HA 0.625 5.174 4.550 -0.000 0.000 0.339 258 Y C 0.542 176.480 175.900 0.062 0.000 1.053 258 Y CA -1.050 57.055 58.100 0.007 0.000 1.105 258 Y CB 1.219 39.659 38.460 -0.033 0.000 1.258 258 Y HN 0.177 nan 8.280 nan 0.000 0.478 259 A N 1.464 124.431 122.820 0.245 0.000 2.388 259 A HA 0.441 4.761 4.320 -0.000 0.000 0.257 259 A C -0.928 176.801 177.584 0.242 0.000 1.095 259 A CA -0.285 51.900 52.037 0.247 0.000 0.791 259 A CB -0.263 18.837 19.000 0.167 0.000 1.029 259 A HN 0.525 nan 8.150 nan 0.000 0.489 260 F N 2.179 122.194 119.950 0.108 0.000 2.418 260 F HA 0.352 4.879 4.527 -0.000 0.000 0.341 260 F C -1.562 174.285 175.800 0.078 0.000 1.120 260 F CA -1.591 56.472 58.000 0.104 0.000 1.232 260 F CB 0.174 39.286 39.000 0.186 0.000 1.175 260 F HN 0.367 nan 8.300 nan 0.000 0.569 261 P HA -0.063 nan 4.420 nan 0.000 0.267 261 P C 0.573 177.969 177.300 0.160 0.000 1.195 261 P CA 0.429 63.583 63.100 0.091 0.000 0.773 261 P CB 0.432 32.171 31.700 0.066 0.000 0.837 262 S N 1.402 117.162 115.700 0.101 0.000 2.370 262 S HA -0.224 4.246 4.470 -0.000 0.000 0.226 262 S C 1.191 175.855 174.600 0.106 0.000 1.033 262 S CA 1.772 60.030 58.200 0.097 0.000 1.011 262 S CB -1.073 62.164 63.200 0.062 0.000 0.852 262 S HN 0.586 nan 8.310 nan 0.000 0.457 263 D N 0.795 121.261 120.400 0.110 0.000 2.349 263 D HA 0.090 4.730 4.640 -0.000 0.000 0.224 263 D C 1.253 177.639 176.300 0.144 0.000 1.029 263 D CA 0.159 54.221 54.000 0.104 0.000 0.879 263 D CB -0.340 40.511 40.800 0.084 0.000 0.906 263 D HN 0.520 nan 8.370 nan 0.000 0.528 264 L N -0.667 120.688 121.223 0.220 0.000 2.966 264 L HA 0.213 4.553 4.340 -0.000 0.000 0.262 264 L C 1.722 178.791 176.870 0.332 0.000 1.165 264 L CA -0.132 54.898 54.840 0.317 0.000 0.978 264 L CB 0.291 42.666 42.059 0.527 0.000 1.337 264 L HN -0.106 nan 8.230 nan 0.000 0.563 265 S N 0.264 116.100 115.700 0.226 0.000 2.419 265 S HA -0.133 4.336 4.470 -0.000 0.000 0.233 265 S C 2.088 176.716 174.600 0.047 0.000 1.016 265 S CA 1.707 59.995 58.200 0.147 0.000 0.974 265 S CB 0.047 63.313 63.200 0.110 0.000 0.786 265 S HN 0.598 nan 8.310 nan 0.000 0.492 266 S N 0.794 116.521 115.700 0.045 0.000 2.470 266 S HA 0.189 4.659 4.470 -0.000 0.000 0.225 266 S C 0.693 175.276 174.600 -0.028 0.000 1.006 266 S CA -0.001 58.196 58.200 -0.006 0.000 0.934 266 S CB -0.465 62.734 63.200 -0.001 0.000 0.778 266 S HN 0.412 nan 8.310 nan 0.000 0.517 267 I N 4.482 125.058 120.570 0.009 0.000 2.598 267 I HA 0.183 4.353 4.170 -0.000 0.000 0.284 267 I C -2.144 173.995 176.117 0.036 0.000 1.140 267 I CA -1.848 59.444 61.300 -0.015 0.000 1.420 267 I CB 0.254 38.124 38.000 -0.216 0.000 1.387 267 I HN 0.106 nan 8.210 nan 0.000 0.553 268 P HA 0.190 nan 4.420 nan 0.000 0.276 268 P C -0.884 176.551 177.300 0.226 0.000 1.244 268 P CA -0.354 62.702 63.100 -0.073 0.000 0.801 268 P CB 0.551 32.233 31.700 -0.030 0.000 1.006 269 F N 0.996 121.047 119.950 0.169 0.000 2.451 269 F HA 0.370 4.897 4.527 -0.000 0.000 0.356 269 F C 1.077 176.939 175.800 0.103 0.000 1.178 269 F CA -0.136 57.941 58.000 0.127 0.000 1.210 269 F CB -0.765 38.195 39.000 -0.067 0.000 1.504 269 F HN 0.306 nan 8.300 nan 0.000 0.598 270 S N -0.631 115.266 115.700 0.329 0.000 2.661 270 S HA 0.442 4.912 4.470 -0.000 0.000 0.268 270 S C 0.241 174.911 174.600 0.117 0.000 1.162 270 S CA -0.813 57.477 58.200 0.149 0.000 0.817 270 S CB 1.290 64.541 63.200 0.084 0.000 1.141 270 S HN -0.052 nan 8.310 nan 0.000 0.477 271 V N 1.222 121.105 119.914 -0.051 0.000 2.407 271 V HA -0.073 4.047 4.120 -0.000 0.000 0.248 271 V C 2.942 179.039 176.094 0.005 0.000 1.055 271 V CA 2.501 64.732 62.300 -0.115 0.000 1.049 271 V CB -1.541 30.090 31.823 -0.321 0.000 0.662 271 V HN 0.998 nan 8.190 nan 0.000 0.455 272 A N 0.475 123.301 122.820 0.010 0.000 1.930 272 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 272 A C 2.403 180.004 177.584 0.027 0.000 1.175 272 A CA 1.769 53.815 52.037 0.015 0.000 0.627 272 A CB -1.067 17.936 19.000 0.004 0.000 0.815 272 A HN 0.515 nan 8.150 nan 0.000 0.443 273 G N -0.959 107.891 108.800 0.084 0.000 2.421 273 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 273 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 273 G C 1.603 176.446 174.900 -0.096 0.000 1.171 273 G CA 1.049 46.183 45.100 0.058 0.000 0.775 273 G HN 0.588 nan 8.290 nan 0.000 0.543 274 Q N -0.279 119.627 119.800 0.176 0.000 2.077 274 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 274 Q C 2.759 178.839 176.000 0.134 0.000 0.989 274 Q CA 1.901 57.860 55.803 0.261 0.000 0.853 274 Q CB -0.137 28.797 28.738 0.326 0.000 0.907 274 Q HN 0.621 nan 8.270 nan 0.000 0.418 275 Q N -0.218 119.625 119.800 0.071 0.000 2.124 275 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 275 Q C 1.936 177.931 176.000 -0.009 0.000 0.977 275 Q CA 1.376 57.200 55.803 0.035 0.000 0.850 275 Q CB -0.064 28.684 28.738 0.017 0.000 0.901 275 Q HN 0.413 nan 8.270 nan 0.000 0.429 276 E N 0.001 120.171 120.200 -0.051 0.000 2.107 276 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 276 E C 1.703 178.222 176.600 -0.136 0.000 0.982 276 E CA 0.581 56.925 56.400 -0.094 0.000 0.809 276 E CB -0.012 29.623 29.700 -0.108 0.000 0.756 276 E HN 0.301 nan 8.360 nan 0.000 0.459 277 F N 1.406 121.134 119.950 -0.369 0.000 2.075 277 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 277 F C 1.921 177.658 175.800 -0.106 0.000 1.113 277 F CA 1.305 59.075 58.000 -0.385 0.000 1.218 277 F CB -0.369 38.196 39.000 -0.725 0.000 0.984 277 F HN -0.040 nan 8.300 nan 0.000 0.472 278 L N 0.383 121.545 121.223 -0.100 0.000 2.043 278 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 278 L C 2.519 179.281 176.870 -0.181 0.000 1.075 278 L CA 1.928 56.701 54.840 -0.112 0.000 0.752 278 L CB -0.852 41.265 42.059 0.096 0.000 0.891 278 L HN 0.273 nan 8.230 nan 0.000 0.432 279 E N -0.097 120.022 120.200 -0.135 0.000 2.072 279 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 279 E C 2.180 178.688 176.600 -0.152 0.000 0.985 279 E CA 0.861 57.192 56.400 -0.114 0.000 0.801 279 E CB -0.025 29.627 29.700 -0.080 0.000 0.750 279 E HN 0.457 nan 8.360 nan 0.000 0.452 280 K N 0.649 120.927 120.400 -0.204 0.000 2.097 280 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 280 K C 2.269 178.720 176.600 -0.248 0.000 1.050 280 K CA 0.561 56.730 56.287 -0.197 0.000 0.938 280 K CB -0.198 32.190 32.500 -0.187 0.000 0.718 280 K HN 0.080 nan 8.250 nan 0.000 0.442 281 L N 0.940 121.924 121.223 -0.400 0.000 2.109 281 L HA -0.003 4.337 4.340 -0.000 0.000 0.207 281 L C 2.164 178.906 176.870 -0.214 0.000 1.086 281 L CA 1.468 56.075 54.840 -0.388 0.000 0.760 281 L CB -0.460 41.216 42.059 -0.639 0.000 0.910 281 L HN 0.062 nan 8.230 nan 0.000 0.437 282 A N -0.430 122.290 122.820 -0.166 0.000 1.929 282 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 282 A C 2.446 179.977 177.584 -0.089 0.000 1.176 282 A CA 1.372 53.351 52.037 -0.097 0.000 0.628 282 A CB -1.023 17.934 19.000 -0.071 0.000 0.816 282 A HN 0.541 nan 8.150 nan 0.000 0.444 283 A N -0.392 122.368 122.820 -0.099 0.000 1.883 283 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 283 A C 2.224 179.760 177.584 -0.081 0.000 1.186 283 A CA 1.904 53.892 52.037 -0.082 0.000 0.624 283 A CB -0.978 17.973 19.000 -0.081 0.000 0.822 283 A HN 0.383 nan 8.150 nan 0.000 0.444 284 V N -0.455 119.399 119.914 -0.100 0.000 2.343 284 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 284 V C 2.584 178.626 176.094 -0.086 0.000 1.051 284 V CA 1.958 64.199 62.300 -0.097 0.000 1.036 284 V CB -0.646 31.102 31.823 -0.127 0.000 0.654 284 V HN 0.382 nan 8.190 nan 0.000 0.451 285 V N -0.307 119.556 119.914 -0.086 0.000 2.307 285 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 285 V C 2.403 178.467 176.094 -0.050 0.000 1.045 285 V CA 2.294 64.558 62.300 -0.061 0.000 1.024 285 V CB -0.538 31.258 31.823 -0.044 0.000 0.651 285 V HN 0.606 nan 8.190 nan 0.000 0.449 286 E N 0.032 120.200 120.200 -0.053 0.000 2.153 286 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 286 E C 2.108 178.680 176.600 -0.047 0.000 0.988 286 E CA 1.148 57.519 56.400 -0.048 0.000 0.811 286 E CB -0.210 29.461 29.700 -0.048 0.000 0.746 286 E HN 0.586 nan 8.360 nan 0.000 0.466 287 A N 0.191 122.980 122.820 -0.051 0.000 2.167 287 A HA 0.016 4.336 4.320 -0.000 0.000 0.214 287 A C 1.013 178.568 177.584 -0.048 0.000 1.151 287 A CA 0.505 52.513 52.037 -0.048 0.000 0.735 287 A CB -0.065 18.904 19.000 -0.051 0.000 0.802 287 A HN 0.113 nan 8.150 nan 0.000 0.467 288 T N 0.108 114.632 114.554 -0.049 0.000 2.889 288 T HA 0.280 4.630 4.350 -0.000 0.000 0.291 288 T C 1.426 176.102 174.700 -0.039 0.000 0.995 288 T CA 0.242 62.313 62.100 -0.048 0.000 1.092 288 T CB 1.401 70.240 68.868 -0.049 0.000 0.954 288 T HN 0.291 nan 8.240 nan 0.000 0.506 289 T N 1.849 116.381 114.554 -0.036 0.000 2.570 289 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 289 T C 0.884 175.570 174.700 -0.023 0.000 1.071 289 T CA 1.417 63.500 62.100 -0.028 0.000 1.172 289 T CB -0.129 68.725 68.868 -0.024 0.000 0.864 289 T HN 0.552 nan 8.240 nan 0.000 0.421 290 D N 0.972 121.363 120.400 -0.015 0.000 3.008 290 D HA 0.300 4.940 4.640 -0.000 0.000 0.312 290 D C 0.127 176.407 176.300 -0.033 0.000 1.361 290 D CA -0.070 53.918 54.000 -0.021 0.000 0.858 290 D CB 0.033 40.831 40.800 -0.005 0.000 1.098 290 D HN 0.311 nan 8.370 nan 0.000 0.482 291 G N 1.047 109.827 108.800 -0.032 0.000 2.439 291 G HA2 0.163 4.123 3.960 -0.000 0.000 0.298 291 G HA3 0.163 4.123 3.960 -0.000 0.000 0.298 291 G C 1.060 175.941 174.900 -0.030 0.000 1.044 291 G CA -0.294 44.789 45.100 -0.029 0.000 1.168 291 G HN 0.139 nan 8.290 nan 0.000 0.433 292 L N 2.028 123.233 121.223 -0.029 0.000 2.240 292 L HA 0.315 4.655 4.340 -0.000 0.000 0.211 292 L C 1.665 178.598 176.870 0.105 0.000 1.106 292 L CA 1.271 56.118 54.840 0.011 0.000 0.793 292 L CB -1.032 41.045 42.059 0.029 0.000 0.927 292 L HN 0.727 nan 8.230 nan 0.000 0.446 293 G N -2.255 106.616 108.800 0.119 0.000 2.323 293 G HA2 0.413 4.373 3.960 -0.000 0.000 0.291 293 G HA3 0.413 4.373 3.960 -0.000 0.000 0.291 293 G C -1.950 173.032 174.900 0.138 0.000 1.278 293 G CA -0.293 44.882 45.100 0.125 0.000 0.860 293 G HN -0.244 nan 8.290 nan 0.000 0.504 294 V N -0.119 119.856 119.914 0.102 0.000 2.888 294 V HA 0.695 4.815 4.120 -0.000 0.000 0.309 294 V C -1.626 174.537 176.094 0.116 0.000 1.114 294 V CA -0.743 61.656 62.300 0.166 0.000 0.940 294 V CB 1.975 33.874 31.823 0.127 0.000 1.021 294 V HN 0.708 nan 8.190 nan 0.000 0.426 295 Y N 2.483 122.903 120.300 0.200 0.000 2.361 295 Y HA 0.534 5.084 4.550 -0.000 0.000 0.337 295 Y C -0.524 175.547 175.900 0.285 0.000 0.965 295 Y CA -0.787 57.456 58.100 0.237 0.000 1.091 295 Y CB 1.669 40.265 38.460 0.226 0.000 1.182 295 Y HN 0.642 nan 8.280 nan 0.000 0.450 296 Y N 2.637 123.135 120.300 0.330 0.000 2.304 296 Y HA 0.204 4.754 4.550 -0.000 0.000 0.328 296 Y C -0.692 175.445 175.900 0.396 0.000 1.123 296 Y CA -1.003 57.301 58.100 0.339 0.000 1.218 296 Y CB 0.608 39.228 38.460 0.267 0.000 1.207 296 Y HN 0.753 nan 8.280 nan 0.000 0.495 297 W N 7.543 128.822 121.300 -0.035 0.000 2.358 297 W HA 0.278 4.937 4.660 -0.000 0.000 0.307 297 W C -0.254 176.423 176.519 0.263 0.000 1.203 297 W CA -0.704 56.731 57.345 0.151 0.000 1.279 297 W CB 0.222 29.802 29.460 0.200 0.000 1.264 297 W HN 0.666 nan 8.180 nan 0.000 0.474 298 E N 5.340 125.377 120.200 -0.272 0.000 2.210 298 E HA -0.232 4.118 4.350 -0.000 0.000 0.201 298 E C -1.668 175.003 176.600 0.118 0.000 1.339 298 E CA 0.707 56.958 56.400 -0.248 0.000 0.699 298 E CB -0.848 28.471 29.700 -0.634 0.000 1.126 298 E HN 0.479 nan 8.360 nan 0.000 0.355 299 P HA -0.065 nan 4.420 nan 0.000 0.230 299 P C 0.664 178.035 177.300 0.118 0.000 1.158 299 P CA 1.313 64.584 63.100 0.285 0.000 0.769 299 P CB 0.396 32.193 31.700 0.162 0.000 0.807 300 A N -1.962 120.885 122.820 0.045 0.000 2.594 300 A HA 0.166 4.486 4.320 -0.000 0.000 0.287 300 A C 0.185 177.854 177.584 0.142 0.000 1.227 300 A CA -0.525 51.514 52.037 0.005 0.000 0.952 300 A CB -0.833 17.979 19.000 -0.313 0.000 1.161 300 A HN 0.086 nan 8.150 nan 0.000 0.524 301 W N 2.873 124.144 121.300 -0.048 0.000 1.828 301 W HA 0.258 4.918 4.660 -0.000 0.000 0.470 301 W C -0.499 175.976 176.519 -0.072 0.000 0.786 301 W CA -1.386 55.921 57.345 -0.063 0.000 1.816 301 W CB -0.561 28.831 29.460 -0.112 0.000 1.798 301 W HN 0.156 nan 8.180 nan 0.000 0.252 302 I N 4.190 124.865 120.570 0.175 0.000 2.752 302 I HA 0.050 4.220 4.170 -0.000 0.000 0.289 302 I C 1.533 177.666 176.117 0.027 0.000 1.197 302 I CA 1.438 62.708 61.300 -0.050 0.000 1.432 302 I CB -0.516 37.146 38.000 -0.562 0.000 1.359 302 I HN 0.685 nan 8.210 nan 0.000 0.571 303 G N 5.431 114.235 108.800 0.006 0.000 2.232 303 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.226 303 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.226 303 G C 0.434 175.246 174.900 -0.147 0.000 0.996 303 G CA 0.238 45.347 45.100 0.014 0.000 0.626 303 G HN 0.611 nan 8.290 nan 0.000 0.509 304 N N 0.238 118.739 118.700 -0.331 0.000 2.622 304 N HA 0.609 5.349 4.740 -0.000 0.000 0.304 304 N C 1.515 176.776 175.510 -0.415 0.000 1.844 304 N CA 1.232 53.915 53.050 -0.613 0.000 0.886 304 N CB 0.081 37.628 38.487 -1.568 0.000 1.366 304 N HN 0.583 nan 8.380 nan 0.000 0.491 305 A N -0.201 122.475 122.820 -0.240 0.000 1.917 305 A HA -0.075 4.244 4.320 -0.000 0.000 0.219 305 A C 2.048 179.541 177.584 -0.153 0.000 1.182 305 A CA 2.053 54.000 52.037 -0.151 0.000 0.633 305 A CB -1.082 17.806 19.000 -0.186 0.000 0.819 305 A HN 0.423 nan 8.150 nan 0.000 0.448 306 G N -1.307 107.362 108.800 -0.218 0.000 2.471 306 G HA2 0.107 4.067 3.960 -0.000 0.000 0.219 306 G HA3 0.107 4.067 3.960 -0.000 0.000 0.219 306 G C 0.790 175.558 174.900 -0.220 0.000 1.125 306 G CA 0.626 45.580 45.100 -0.243 0.000 0.775 306 G HN 0.737 nan 8.290 nan 0.000 0.548 307 L N -1.068 120.034 121.223 -0.201 0.000 3.839 307 L HA -0.276 4.064 4.340 -0.000 0.000 0.416 307 L C 1.770 178.632 176.870 -0.013 0.000 1.195 307 L CA 0.408 55.206 54.840 -0.069 0.000 0.946 307 L CB -1.577 40.592 42.059 0.184 0.000 1.891 307 L HN 0.711 nan 8.230 nan 0.000 0.963 308 G N -1.469 107.227 108.800 -0.174 0.000 2.241 308 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.244 308 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.244 308 G C 0.361 175.164 174.900 -0.161 0.000 0.998 308 G CA 0.682 45.678 45.100 -0.174 0.000 0.621 308 G HN 0.993 nan 8.290 nan 0.000 0.519 309 S N 0.143 115.674 115.700 -0.282 0.000 2.655 309 S HA 0.618 5.088 4.470 -0.000 0.000 0.265 309 S C 1.650 175.990 174.600 -0.434 0.000 1.240 309 S CA 0.896 58.792 58.200 -0.507 0.000 0.986 309 S CB 1.541 63.900 63.200 -1.400 0.000 0.985 309 S HN 1.499 nan 8.310 nan 0.000 0.562 310 S N -0.870 114.566 115.700 -0.439 0.000 2.603 310 S HA 0.138 4.608 4.470 -0.000 0.000 0.220 310 S C 0.642 175.033 174.600 -0.349 0.000 0.967 310 S CA -0.489 57.527 58.200 -0.306 0.000 0.920 310 S CB -1.203 61.865 63.200 -0.220 0.000 0.773 310 S HN 0.626 nan 8.310 nan 0.000 0.529 311 c N 1.307 119.600 118.600 -0.511 0.000 2.443 311 c HA 0.795 5.365 4.570 -0.000 0.000 0.369 311 c C 2.095 175.973 174.090 -0.353 0.000 1.241 311 c CA -0.135 55.920 56.329 -0.457 0.000 2.413 311 c CB 0.785 42.934 42.510 -0.602 0.000 2.451 311 c HN 0.592 nan 8.230 nan 0.000 0.595 312 A N 0.475 123.125 122.820 -0.283 0.000 1.930 312 A HA 0.077 4.396 4.320 -0.000 0.000 0.215 312 A C 0.511 177.971 177.584 -0.206 0.000 1.176 312 A CA 1.580 53.483 52.037 -0.223 0.000 0.632 312 A CB -0.057 18.839 19.000 -0.173 0.000 0.819 312 A HN 0.868 nan 8.150 nan 0.000 0.445 313 D N -1.490 118.805 120.400 -0.175 0.000 2.764 313 D HA 0.251 4.891 4.640 -0.000 0.000 0.227 313 D C -1.042 175.257 176.300 -0.001 0.000 1.347 313 D CA -0.438 53.514 54.000 -0.079 0.000 0.953 313 D CB 0.748 41.540 40.800 -0.013 0.000 1.476 313 D HN 0.031 nan 8.370 nan 0.000 0.585 314 N N 2.738 121.478 118.700 0.068 0.000 2.171 314 N HA 0.153 4.893 4.740 -0.000 0.000 0.212 314 N C 0.522 176.254 175.510 0.370 0.000 1.184 314 N CA -0.102 53.081 53.050 0.222 0.000 0.888 314 N CB 1.068 39.692 38.487 0.228 0.000 1.038 314 N HN 0.413 nan 8.380 nan 0.000 0.517 315 L N 0.408 121.798 121.223 0.279 0.000 2.474 315 L HA 0.183 4.523 4.340 -0.000 0.000 0.259 315 L C 1.362 178.422 176.870 0.316 0.000 1.232 315 L CA 0.343 55.354 54.840 0.284 0.000 0.821 315 L CB 0.431 42.607 42.059 0.194 0.000 1.108 315 L HN -0.076 nan 8.230 nan 0.000 0.495 316 M N 1.283 120.995 119.600 0.187 0.000 2.589 316 M HA 0.260 4.740 4.480 -0.000 0.000 0.344 316 M C -0.972 175.311 176.300 -0.029 0.000 1.168 316 M CA 0.059 55.470 55.300 0.184 0.000 0.956 316 M CB 0.967 33.536 32.600 -0.053 0.000 1.370 316 M HN 0.240 nan 8.290 nan 0.000 0.518 317 V N 0.450 120.217 119.914 -0.244 0.000 2.638 317 V HA 0.224 4.344 4.120 -0.000 0.000 0.306 317 V C -0.671 175.023 176.094 -0.667 0.000 1.052 317 V CA -0.931 61.101 62.300 -0.447 0.000 0.885 317 V CB 2.403 34.185 31.823 -0.068 0.000 0.999 317 V HN 0.085 nan 8.190 nan 0.000 0.424 318 D N 4.094 123.950 120.400 -0.907 0.000 2.356 318 D HA -0.044 4.596 4.640 -0.000 0.000 0.272 318 D C 1.062 177.268 176.300 -0.155 0.000 1.337 318 D CA 0.055 53.786 54.000 -0.449 0.000 0.970 318 D CB 0.606 41.277 40.800 -0.215 0.000 1.092 318 D HN 0.683 nan 8.370 nan 0.000 0.516 319 Y N 2.113 122.393 120.300 -0.035 0.000 2.556 319 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 319 Y C 1.887 177.810 175.900 0.038 0.000 1.149 319 Y CA 1.394 59.499 58.100 0.009 0.000 1.329 319 Y CB -0.423 38.056 38.460 0.031 0.000 0.975 319 Y HN 0.308 nan 8.280 nan 0.000 0.561 320 T N -2.389 111.849 114.554 -0.525 0.000 3.046 320 T HA -0.043 4.307 4.350 -0.000 0.000 0.242 320 T C 1.686 176.301 174.700 -0.141 0.000 1.018 320 T CA 0.898 62.782 62.100 -0.360 0.000 1.131 320 T CB -0.768 67.807 68.868 -0.488 0.000 0.904 320 T HN 0.471 nan 8.240 nan 0.000 0.459 321 T N -1.113 113.364 114.554 -0.128 0.000 3.060 321 T HA 0.185 4.535 4.350 -0.000 0.000 0.249 321 T C 0.697 175.378 174.700 -0.032 0.000 1.079 321 T CA 0.587 62.651 62.100 -0.060 0.000 1.013 321 T CB -0.442 68.399 68.868 -0.045 0.000 0.975 321 T HN 0.427 nan 8.240 nan 0.000 0.518 322 D N 0.885 121.268 120.400 -0.030 0.000 3.077 322 D HA -0.147 4.493 4.640 -0.000 0.000 0.217 322 D C -0.046 176.279 176.300 0.042 0.000 1.162 322 D CA 0.968 54.971 54.000 0.006 0.000 0.943 322 D CB -0.897 39.892 40.800 -0.018 0.000 1.122 322 D HN 0.732 nan 8.370 nan 0.000 0.413 323 E N 0.705 120.898 120.200 -0.012 0.000 2.227 323 E HA 0.316 4.666 4.350 -0.000 0.000 0.282 323 E C 0.675 177.232 176.600 -0.071 0.000 1.015 323 E CA -0.636 55.763 56.400 -0.003 0.000 0.823 323 E CB 1.457 31.159 29.700 0.003 0.000 1.081 323 E HN 0.099 nan 8.360 nan 0.000 0.396 324 V N 2.592 122.493 119.914 -0.023 0.000 3.139 324 V HA 0.058 4.178 4.120 -0.000 0.000 0.307 324 V C -0.302 175.776 176.094 -0.026 0.000 1.095 324 V CA -0.199 62.057 62.300 -0.074 0.000 1.160 324 V CB 0.012 31.821 31.823 -0.023 0.000 1.003 324 V HN 0.495 nan 8.190 nan 0.000 0.489 325 Y N 0.755 121.077 120.300 0.036 0.000 2.326 325 Y HA 0.339 4.889 4.550 -0.000 0.000 0.324 325 Y C 1.537 177.449 175.900 0.021 0.000 1.291 325 Y CA -0.592 57.529 58.100 0.035 0.000 1.348 325 Y CB 0.878 39.365 38.460 0.045 0.000 1.294 325 Y HN 0.869 nan 8.280 nan 0.000 0.525 326 E N 0.031 120.360 120.200 0.214 0.000 2.265 326 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 326 E C 1.635 178.284 176.600 0.082 0.000 0.996 326 E CA 1.256 57.721 56.400 0.108 0.000 0.832 326 E CB 0.130 29.873 29.700 0.072 0.000 0.756 326 E HN 0.707 nan 8.360 nan 0.000 0.491 327 S N 0.164 115.925 115.700 0.102 0.000 2.507 327 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 327 S C 1.840 176.460 174.600 0.034 0.000 0.988 327 S CA 0.259 58.496 58.200 0.063 0.000 0.944 327 S CB -0.088 63.155 63.200 0.071 0.000 0.762 327 S HN 0.216 nan 8.310 nan 0.000 0.526 328 I N 2.432 123.028 120.570 0.043 0.000 2.286 328 I HA -0.110 4.060 4.170 -0.000 0.000 0.248 328 I C 2.598 178.722 176.117 0.011 0.000 1.115 328 I CA 1.379 62.685 61.300 0.009 0.000 1.392 328 I CB -1.025 36.981 38.000 0.010 0.000 1.065 328 I HN 0.445 nan 8.210 nan 0.000 0.418 329 E N -0.280 119.933 120.200 0.022 0.000 2.150 329 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 329 E C 2.008 178.616 176.600 0.013 0.000 0.985 329 E CA 1.528 57.938 56.400 0.017 0.000 0.814 329 E CB 0.100 29.812 29.700 0.021 0.000 0.752 329 E HN 0.448 nan 8.360 nan 0.000 0.466 330 T N 1.614 116.178 114.554 0.016 0.000 2.737 330 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 330 T C 1.840 176.548 174.700 0.013 0.000 1.038 330 T CA 0.790 62.898 62.100 0.013 0.000 1.144 330 T CB -0.223 68.656 68.868 0.018 0.000 0.866 330 T HN 0.071 nan 8.240 nan 0.000 0.434 331 L N 1.675 122.908 121.223 0.017 0.000 2.079 331 L HA 0.088 4.428 4.340 -0.000 0.000 0.210 331 L C 2.412 179.289 176.870 0.012 0.000 1.081 331 L CA 1.895 56.750 54.840 0.026 0.000 0.752 331 L CB -1.061 41.016 42.059 0.029 0.000 0.896 331 L HN 0.296 nan 8.230 nan 0.000 0.433 332 G N -1.270 107.534 108.800 0.006 0.000 2.679 332 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.212 332 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.212 332 G C 1.014 175.912 174.900 -0.004 0.000 1.137 332 G CA 0.662 45.762 45.100 0.001 0.000 0.787 332 G HN 0.637 nan 8.290 nan 0.000 0.534 333 E N -0.262 119.935 120.200 -0.005 0.000 2.660 333 E HA 0.254 4.604 4.350 -0.000 0.000 0.216 333 E C 0.457 177.048 176.600 -0.016 0.000 0.986 333 E CA -0.437 55.957 56.400 -0.010 0.000 1.037 333 E CB 0.591 30.286 29.700 -0.008 0.000 1.041 333 E HN 0.290 nan 8.360 nan 0.000 0.480 334 L N 0.000 121.214 121.223 -0.015 0.000 2.949 334 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 334 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 334 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502