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 1wq4_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASSNLIKQLQ ERGLVAQVTD EEALAERLAQ GPIALVCGFD PTADSLHLGH DATA SEQUENCE LVPLLCLKRF QQAGHKPVAL VGGATGLIGD PSFKAAERKL NTEETVQEWV DATA SEQUENCE DKIRKQVAPF LDFDCGENSA IAANNYDWFG NMNVLTFLRD IGKHFSVNQM DATA SEQUENCE INKEAVKQRL NREDQGISFT EFSYNLLQGY DFACLNKQYG VVLCIGGSDQ DATA SEQUENCE WGNITSGIDL TRRLHQNQVF GLTVPLITKA DGTKFGKTEG GAVWLDPKKT DATA SEQUENCE SPYKFYQFWI NTADADVYRF LKFFTFMSIE EINALEEEDK NSGKAPRAQY DATA SEQUENCE VLAEQVTRLV HGEEGLQAAK R 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 S N 1.907 117.602 115.700 -0.008 0.000 3.902 3 S HA 0.161 4.631 4.470 -0.000 0.000 0.176 3 S C 1.844 176.438 174.600 -0.010 0.000 1.153 3 S CA 0.688 58.883 58.200 -0.010 0.000 0.954 3 S CB -1.117 62.077 63.200 -0.010 0.000 1.530 3 S HN 1.856 nan 8.310 nan 0.000 0.445 4 S N 2.796 118.490 115.700 -0.010 0.000 2.451 4 S HA -0.251 4.218 4.470 -0.000 0.000 0.272 4 S C 0.729 175.322 174.600 -0.011 0.000 1.136 4 S CA 1.651 59.845 58.200 -0.010 0.000 1.209 4 S CB -0.761 62.433 63.200 -0.011 0.000 1.130 4 S HN 0.870 nan 8.310 nan 0.000 0.440 5 N N -2.472 116.218 118.700 -0.017 0.000 5.010 5 N HA 0.059 4.799 4.740 -0.000 0.000 0.197 5 N C -0.289 175.198 175.510 -0.038 0.000 1.155 5 N CA 0.038 53.076 53.050 -0.020 0.000 0.848 5 N CB -0.066 38.412 38.487 -0.016 0.000 1.548 5 N HN 0.123 nan 8.380 nan 0.000 0.529 6 L N 2.153 123.345 121.223 -0.051 0.000 1.989 6 L HA -0.044 4.296 4.340 -0.000 0.000 0.211 6 L C 2.013 178.812 176.870 -0.118 0.000 1.071 6 L CA 1.843 56.614 54.840 -0.115 0.000 0.749 6 L CB -0.413 41.544 42.059 -0.170 0.000 0.890 6 L HN 0.662 nan 8.230 nan 0.000 0.431 7 I N -0.644 119.886 120.570 -0.066 0.000 2.208 7 I HA -0.279 3.890 4.170 -0.000 0.000 0.245 7 I C 2.475 178.578 176.117 -0.024 0.000 1.097 7 I CA 1.246 62.531 61.300 -0.025 0.000 1.363 7 I CB -1.380 36.624 38.000 0.006 0.000 1.051 7 I HN 0.249 nan 8.210 nan 0.000 0.413 8 K N 1.079 121.464 120.400 -0.026 0.000 2.026 8 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 8 K C 2.194 178.778 176.600 -0.026 0.000 1.048 8 K CA 1.356 57.631 56.287 -0.020 0.000 0.929 8 K CB -0.338 32.151 32.500 -0.017 0.000 0.713 8 K HN 0.401 nan 8.250 nan 0.000 0.439 9 Q N -0.228 119.547 119.800 -0.041 0.000 2.124 9 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 9 Q C 2.010 177.981 176.000 -0.048 0.000 0.977 9 Q CA 1.253 57.029 55.803 -0.044 0.000 0.850 9 Q CB -0.105 28.600 28.738 -0.056 0.000 0.901 9 Q HN 0.239 nan 8.270 nan 0.000 0.429 10 L N 0.225 121.411 121.223 -0.062 0.000 2.156 10 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 10 L C 2.358 179.221 176.870 -0.011 0.000 1.095 10 L CA 0.931 55.742 54.840 -0.049 0.000 0.770 10 L CB -0.233 41.791 42.059 -0.057 0.000 0.914 10 L HN 0.275 nan 8.230 nan 0.000 0.439 11 Q N 0.123 119.918 119.800 -0.008 0.000 2.084 11 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 11 Q C 2.058 178.064 176.000 0.012 0.000 0.978 11 Q CA 1.681 57.487 55.803 0.006 0.000 0.844 11 Q CB -0.026 28.713 28.738 0.002 0.000 0.898 11 Q HN 0.532 nan 8.270 nan 0.000 0.426 12 E N 0.290 120.489 120.200 -0.001 0.000 2.160 12 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 12 E C 1.712 178.314 176.600 0.004 0.000 0.991 12 E CA 0.707 57.106 56.400 -0.003 0.000 0.810 12 E CB -0.115 29.577 29.700 -0.013 0.000 0.742 12 E HN 0.239 nan 8.360 nan 0.000 0.466 13 R N -0.116 120.391 120.500 0.013 0.000 2.299 13 R HA 0.033 4.373 4.340 -0.000 0.000 0.197 13 R C 1.067 177.452 176.300 0.141 0.000 0.971 13 R CA 0.621 56.741 56.100 0.033 0.000 1.030 13 R CB 0.271 30.583 30.300 0.020 0.000 0.932 13 R HN 0.294 nan 8.270 nan 0.000 0.477 14 G N 1.349 110.230 108.800 0.134 0.000 2.176 14 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.252 14 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.252 14 G C 0.464 175.491 174.900 0.211 0.000 1.024 14 G CA -0.008 45.225 45.100 0.223 0.000 0.755 14 G HN 0.329 nan 8.290 nan 0.000 0.507 15 L N -0.506 120.767 121.223 0.083 0.000 2.607 15 L HA 0.265 4.604 4.340 -0.000 0.000 0.228 15 L C 0.575 177.416 176.870 -0.049 0.000 1.123 15 L CA 0.049 54.862 54.840 -0.046 0.000 0.890 15 L CB 0.707 42.744 42.059 -0.038 0.000 1.103 15 L HN 0.139 nan 8.230 nan 0.000 0.468 16 V N 0.213 120.118 119.914 -0.015 0.000 2.313 16 V HA 0.348 4.468 4.120 -0.000 0.000 0.278 16 V C 0.929 177.006 176.094 -0.027 0.000 1.017 16 V CA -0.025 62.274 62.300 -0.002 0.000 0.823 16 V CB 1.127 32.963 31.823 0.021 0.000 1.010 16 V HN 0.211 nan 8.190 nan 0.000 0.443 17 A N 4.419 127.211 122.820 -0.047 0.000 1.861 17 A HA 0.194 4.514 4.320 -0.000 0.000 0.212 17 A C 0.821 178.339 177.584 -0.110 0.000 1.199 17 A CA 0.853 52.840 52.037 -0.084 0.000 0.613 17 A CB 0.165 19.104 19.000 -0.102 0.000 0.846 17 A HN 0.727 nan 8.150 nan 0.000 0.446 18 Q N -2.000 117.751 119.800 -0.082 0.000 2.418 18 Q HA 0.605 4.945 4.340 -0.000 0.000 0.282 18 Q C -1.785 174.288 176.000 0.121 0.000 1.044 18 Q CA -0.510 55.194 55.803 -0.164 0.000 0.813 18 Q CB 2.830 31.172 28.738 -0.661 0.000 1.428 18 Q HN 0.292 nan 8.270 nan 0.000 0.402 19 V N 0.568 120.593 119.914 0.185 0.000 2.891 19 V HA 0.579 4.699 4.120 -0.000 0.000 0.304 19 V C -1.126 175.217 176.094 0.415 0.000 1.171 19 V CA -0.376 62.123 62.300 0.332 0.000 0.943 19 V CB 2.361 34.295 31.823 0.185 0.000 1.037 19 V HN 0.913 nan 8.190 nan 0.000 0.427 20 T N 1.906 116.732 114.554 0.453 0.000 2.817 20 T HA 0.348 4.698 4.350 -0.000 0.000 0.293 20 T C 0.150 175.054 174.700 0.342 0.000 0.964 20 T CA 0.207 62.536 62.100 0.382 0.000 1.085 20 T CB 0.832 69.840 68.868 0.232 0.000 0.921 20 T HN 1.084 nan 8.240 nan 0.000 0.502 21 D N 1.471 122.030 120.400 0.264 0.000 2.971 21 D HA -0.196 4.444 4.640 -0.000 0.000 0.212 21 D C 0.935 177.352 176.300 0.195 0.000 1.243 21 D CA 0.919 55.059 54.000 0.234 0.000 0.781 21 D CB -0.437 40.536 40.800 0.288 0.000 0.894 21 D HN 0.983 nan 8.370 nan 0.000 0.392 22 E N 0.924 121.201 120.200 0.128 0.000 2.097 22 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 22 E C 1.658 178.269 176.600 0.017 0.000 1.000 22 E CA 1.509 57.947 56.400 0.063 0.000 0.804 22 E CB 0.050 29.783 29.700 0.056 0.000 0.740 22 E HN 0.700 nan 8.360 nan 0.000 0.454 23 E N -0.127 120.095 120.200 0.038 0.000 2.058 23 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 23 E C 1.963 178.565 176.600 0.004 0.000 0.997 23 E CA 1.196 57.609 56.400 0.021 0.000 0.801 23 E CB -0.208 29.514 29.700 0.037 0.000 0.746 23 E HN 0.347 nan 8.360 nan 0.000 0.450 24 A N 0.945 123.795 122.820 0.049 0.000 1.930 24 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 24 A C 2.112 179.556 177.584 -0.232 0.000 1.175 24 A CA 1.217 53.292 52.037 0.063 0.000 0.627 24 A CB -0.553 18.638 19.000 0.318 0.000 0.815 24 A HN 0.392 nan 8.150 nan 0.000 0.443 25 L N -0.263 120.684 121.223 -0.460 0.000 2.056 25 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 25 L C 2.621 179.262 176.870 -0.382 0.000 1.078 25 L CA 2.141 56.472 54.840 -0.849 0.000 0.749 25 L CB -0.896 40.806 42.059 -0.594 0.000 0.901 25 L HN 0.312 nan 8.230 nan 0.000 0.433 26 A N -0.757 121.950 122.820 -0.187 0.000 1.933 26 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 26 A C 2.170 179.709 177.584 -0.074 0.000 1.175 26 A CA 1.875 53.855 52.037 -0.095 0.000 0.628 26 A CB -0.611 18.360 19.000 -0.048 0.000 0.814 26 A HN 0.627 nan 8.150 nan 0.000 0.444 27 E N -1.076 119.080 120.200 -0.074 0.000 2.072 27 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 27 E C 2.290 178.867 176.600 -0.039 0.000 0.985 27 E CA 1.098 57.477 56.400 -0.036 0.000 0.801 27 E CB -0.119 29.574 29.700 -0.012 0.000 0.750 27 E HN 0.457 nan 8.360 nan 0.000 0.452 28 R N 1.335 121.778 120.500 -0.096 0.000 2.081 28 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 28 R C 2.056 178.338 176.300 -0.030 0.000 1.131 28 R CA 1.211 57.271 56.100 -0.067 0.000 0.960 28 R CB -0.556 29.650 30.300 -0.157 0.000 0.856 28 R HN 0.156 nan 8.270 nan 0.000 0.436 29 L N -0.288 120.899 121.223 -0.059 0.000 2.201 29 L HA -0.038 4.302 4.340 -0.000 0.000 0.212 29 L C 2.344 179.282 176.870 0.113 0.000 1.105 29 L CA 1.180 56.041 54.840 0.035 0.000 0.775 29 L CB -0.520 41.536 42.059 -0.006 0.000 0.913 29 L HN 0.300 nan 8.230 nan 0.000 0.440 30 A N -0.687 122.162 122.820 0.048 0.000 2.014 30 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 30 A C 2.196 179.807 177.584 0.046 0.000 1.163 30 A CA 0.873 52.937 52.037 0.045 0.000 0.652 30 A CB -0.268 18.744 19.000 0.020 0.000 0.808 30 A HN 0.427 nan 8.150 nan 0.000 0.449 31 Q N -0.982 118.845 119.800 0.045 0.000 2.181 31 Q HA 0.178 4.518 4.340 -0.000 0.000 0.205 31 Q C 0.977 177.008 176.000 0.052 0.000 0.980 31 Q CA 0.829 56.658 55.803 0.043 0.000 0.862 31 Q CB -0.084 28.680 28.738 0.044 0.000 0.905 31 Q HN 0.730 nan 8.270 nan 0.000 0.429 32 G N -0.557 108.291 108.800 0.080 0.000 2.341 32 G HA2 0.155 4.115 3.960 -0.000 0.000 0.293 32 G HA3 0.155 4.115 3.960 -0.000 0.000 0.293 32 G C -3.138 171.842 174.900 0.133 0.000 1.298 32 G CA -1.283 43.861 45.100 0.073 0.000 0.868 32 G HN -0.209 nan 8.290 nan 0.000 0.540 33 P HA 0.476 nan 4.420 nan 0.000 0.271 33 P C -0.028 177.422 177.300 0.250 0.000 1.216 33 P CA -0.128 63.053 63.100 0.136 0.000 0.771 33 P CB 0.687 32.391 31.700 0.006 0.000 0.864 34 I N -0.775 120.055 120.570 0.434 0.000 3.023 34 I HA 0.877 5.047 4.170 -0.000 0.000 0.312 34 I C -0.713 175.498 176.117 0.156 0.000 1.056 34 I CA -1.674 59.746 61.300 0.200 0.000 1.033 34 I CB 2.279 40.337 38.000 0.097 0.000 1.233 34 I HN 0.181 nan 8.210 nan 0.000 0.462 35 A N 4.440 127.315 122.820 0.091 0.000 2.301 35 A HA 0.818 5.138 4.320 -0.000 0.000 0.312 35 A C -0.449 177.142 177.584 0.012 0.000 1.182 35 A CA -0.597 51.472 52.037 0.055 0.000 0.826 35 A CB 0.656 19.696 19.000 0.066 0.000 1.134 35 A HN 0.838 nan 8.150 nan 0.000 0.501 36 L N 0.759 121.952 121.223 -0.050 0.000 2.303 36 L HA 0.999 5.338 4.340 -0.000 0.000 0.256 36 L C -0.863 175.918 176.870 -0.149 0.000 1.034 36 L CA -1.076 53.675 54.840 -0.148 0.000 0.832 36 L CB 1.755 43.619 42.059 -0.325 0.000 1.403 36 L HN 0.557 nan 8.230 nan 0.000 0.419 37 V N 0.131 119.913 119.914 -0.220 0.000 3.007 37 V HA 0.742 4.862 4.120 -0.000 0.000 0.311 37 V C -1.431 174.523 176.094 -0.232 0.000 1.120 37 V CA -0.400 61.790 62.300 -0.183 0.000 0.980 37 V CB 2.073 33.787 31.823 -0.182 0.000 1.033 37 V HN 1.081 nan 8.190 nan 0.000 0.429 38 C N 4.325 123.516 119.300 -0.181 0.000 2.535 38 C HA 0.924 5.384 4.460 -0.000 0.000 0.319 38 C C 0.336 175.070 174.990 -0.427 0.000 1.171 38 C CA 0.284 59.116 59.018 -0.310 0.000 1.394 38 C CB 0.483 28.064 27.740 -0.266 0.000 1.990 38 C HN 1.319 nan 8.230 nan 0.000 0.466 39 G N 3.240 111.726 108.800 -0.522 0.000 2.441 39 G HA2 0.821 4.781 3.960 -0.000 0.000 0.334 39 G HA3 0.821 4.781 3.960 -0.000 0.000 0.334 39 G C -1.516 172.941 174.900 -0.738 0.000 1.161 39 G CA -0.321 44.535 45.100 -0.407 0.000 0.935 39 G HN 0.616 nan 8.290 nan 0.000 0.488 40 F N 0.003 119.998 119.950 0.076 0.000 2.557 40 F HA 0.338 4.865 4.527 -0.000 0.000 0.316 40 F C -0.582 175.266 175.800 0.079 0.000 1.141 40 F CA -0.980 57.058 58.000 0.063 0.000 0.922 40 F CB 2.569 41.551 39.000 -0.030 0.000 1.194 40 F HN 0.192 nan 8.300 nan 0.000 0.443 41 D N 4.172 124.729 120.400 0.261 0.000 2.210 41 D HA 0.284 4.924 4.640 -0.000 0.000 0.249 41 D C -2.284 174.144 176.300 0.213 0.000 1.078 41 D CA -1.716 52.426 54.000 0.237 0.000 0.875 41 D CB 1.515 42.471 40.800 0.259 0.000 1.175 41 D HN 0.154 nan 8.370 nan 0.000 0.440 42 P HA 0.053 nan 4.420 nan 0.000 0.252 42 P C 0.340 177.876 177.300 0.392 0.000 1.727 42 P CA -0.096 63.166 63.100 0.271 0.000 1.134 42 P CB 0.174 32.063 31.700 0.315 0.000 1.876 43 T N 0.469 115.186 114.554 0.272 0.000 3.107 43 T HA 0.437 4.787 4.350 -0.000 0.000 0.249 43 T C 0.464 175.216 174.700 0.086 0.000 1.096 43 T CA 0.349 62.628 62.100 0.300 0.000 1.012 43 T CB -0.024 68.999 68.868 0.258 0.000 0.977 43 T HN 0.441 nan 8.240 nan 0.000 0.527 44 A N 0.739 123.361 122.820 -0.329 0.000 2.536 44 A HA 0.530 4.849 4.320 -0.000 0.000 0.293 44 A C -0.472 176.287 177.584 -1.375 0.000 1.119 44 A CA -0.053 51.309 52.037 -1.125 0.000 0.654 44 A CB 0.208 19.014 19.000 -0.322 0.000 1.291 44 A HN 0.244 nan 8.150 nan 0.000 0.439 45 D N 0.131 119.600 120.400 -1.553 0.000 2.324 45 D HA 0.280 4.920 4.640 -0.000 0.000 0.235 45 D C 0.328 176.352 176.300 -0.459 0.000 1.095 45 D CA 0.954 54.365 54.000 -0.982 0.000 0.871 45 D CB 0.305 40.689 40.800 -0.693 0.000 0.906 45 D HN 0.641 nan 8.370 nan 0.000 0.522 46 S N -0.989 114.484 115.700 -0.379 0.000 2.567 46 S HA 0.487 4.957 4.470 -0.000 0.000 0.270 46 S C -1.121 173.518 174.600 0.065 0.000 1.152 46 S CA -0.954 57.168 58.200 -0.131 0.000 0.835 46 S CB 0.597 63.721 63.200 -0.126 0.000 1.115 46 S HN 0.098 nan 8.310 nan 0.000 0.459 47 L N 2.946 124.163 121.223 -0.011 0.000 2.454 47 L HA 0.626 4.966 4.340 -0.000 0.000 0.256 47 L C 0.247 177.246 176.870 0.215 0.000 1.136 47 L CA -0.717 54.016 54.840 -0.178 0.000 0.804 47 L CB 0.737 42.543 42.059 -0.422 0.000 1.181 47 L HN 0.968 nan 8.230 nan 0.000 0.469 48 H N -2.428 116.857 119.070 0.358 0.000 2.960 48 H HA 0.384 4.940 4.556 -0.000 0.000 0.303 48 H C 0.381 175.791 175.328 0.138 0.000 1.412 48 H CA -0.975 55.142 56.048 0.115 0.000 1.227 48 H CB 0.549 30.115 29.762 -0.327 0.000 1.912 48 H HN 0.311 nan 8.280 nan 0.000 0.583 49 L N -0.058 121.299 121.223 0.223 0.000 2.189 49 L HA -0.105 4.235 4.340 -0.000 0.000 0.214 49 L C 2.338 179.411 176.870 0.339 0.000 1.097 49 L CA 1.615 56.585 54.840 0.217 0.000 0.764 49 L CB -0.717 41.235 42.059 -0.178 0.000 0.900 49 L HN 0.998 nan 8.230 nan 0.000 0.436 50 G N -1.183 107.845 108.800 0.381 0.000 2.470 50 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 50 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 50 G C 0.989 175.812 174.900 -0.127 0.000 1.121 50 G CA 0.536 45.717 45.100 0.136 0.000 0.766 50 G HN 0.509 nan 8.290 nan 0.000 0.553 51 H N -1.322 117.742 119.070 -0.009 0.000 2.575 51 H HA 0.277 4.833 4.556 -0.000 0.000 0.267 51 H C 1.945 177.335 175.328 0.105 0.000 0.966 51 H CA -0.345 55.739 56.048 0.060 0.000 1.165 51 H CB 0.399 30.166 29.762 0.008 0.000 1.433 51 H HN 0.223 nan 8.280 nan 0.000 0.544 52 L N 0.415 121.788 121.223 0.251 0.000 2.046 52 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 52 L C 1.899 178.874 176.870 0.176 0.000 1.077 52 L CA 1.242 56.228 54.840 0.244 0.000 0.747 52 L CB -0.465 41.892 42.059 0.497 0.000 0.896 52 L HN 0.125 nan 8.230 nan 0.000 0.432 53 V N 0.335 120.304 119.914 0.091 0.000 2.295 53 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 53 V C -0.111 175.956 176.094 -0.046 0.000 1.049 53 V CA 2.203 64.407 62.300 -0.159 0.000 1.024 53 V CB -1.688 29.896 31.823 -0.398 0.000 0.648 53 V HN 0.360 nan 8.190 nan 0.000 0.447 54 P HA -0.141 nan 4.420 nan 0.000 0.217 54 P C 2.042 179.453 177.300 0.185 0.000 1.150 54 P CA 1.356 64.503 63.100 0.079 0.000 0.832 54 P CB -0.011 31.739 31.700 0.083 0.000 0.787 55 L N -1.002 120.370 121.223 0.249 0.000 2.017 55 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 55 L C 2.207 179.161 176.870 0.140 0.000 1.073 55 L CA 1.687 56.636 54.840 0.182 0.000 0.745 55 L CB -0.688 41.266 42.059 -0.175 0.000 0.894 55 L HN -0.034 nan 8.230 nan 0.000 0.432 56 L N -1.491 119.810 121.223 0.130 0.000 2.201 56 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 56 L C 2.746 179.739 176.870 0.205 0.000 1.105 56 L CA 0.604 55.581 54.840 0.228 0.000 0.775 56 L CB -0.647 41.508 42.059 0.161 0.000 0.913 56 L HN 0.427 nan 8.230 nan 0.000 0.440 57 C N -0.067 119.313 119.300 0.133 0.000 2.435 57 C HA -0.113 4.347 4.460 -0.000 0.000 0.279 57 C C 2.691 177.876 174.990 0.324 0.000 1.321 57 C CA 0.397 59.520 59.018 0.175 0.000 1.752 57 C CB -0.562 27.257 27.740 0.132 0.000 1.959 57 C HN 0.453 nan 8.230 nan 0.000 0.500 58 L N 1.399 122.775 121.223 0.255 0.000 2.083 58 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 58 L C 2.490 179.528 176.870 0.280 0.000 1.083 58 L CA 2.004 56.985 54.840 0.236 0.000 0.752 58 L CB -0.853 41.318 42.059 0.186 0.000 0.899 58 L HN 0.339 nan 8.230 nan 0.000 0.433 59 K N -0.898 119.677 120.400 0.292 0.000 2.097 59 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 59 K C 2.220 179.025 176.600 0.341 0.000 1.050 59 K CA 1.139 57.605 56.287 0.297 0.000 0.938 59 K CB -0.013 32.718 32.500 0.385 0.000 0.718 59 K HN 0.251 nan 8.250 nan 0.000 0.442 60 R N -0.650 120.084 120.500 0.389 0.000 2.096 60 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 60 R C 2.184 178.570 176.300 0.143 0.000 1.127 60 R CA 1.611 57.880 56.100 0.281 0.000 0.968 60 R CB -0.327 30.029 30.300 0.095 0.000 0.861 60 R HN 0.173 nan 8.270 nan 0.000 0.440 61 F N 1.051 121.090 119.950 0.150 0.000 2.146 61 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 61 F C 2.852 178.762 175.800 0.182 0.000 1.096 61 F CA 1.494 59.599 58.000 0.175 0.000 1.275 61 F CB -0.245 38.822 39.000 0.113 0.000 1.008 61 F HN 0.062 nan 8.300 nan 0.000 0.480 62 Q N 0.196 120.173 119.800 0.294 0.000 2.096 62 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 62 Q C 2.060 178.104 176.000 0.074 0.000 0.982 62 Q CA 1.715 57.608 55.803 0.151 0.000 0.850 62 Q CB -0.162 28.627 28.738 0.085 0.000 0.901 62 Q HN 0.487 nan 8.270 nan 0.000 0.422 63 Q N -0.848 119.001 119.800 0.082 0.000 2.291 63 Q HA -0.074 4.265 4.340 -0.000 0.000 0.205 63 Q C 1.542 177.543 176.000 0.003 0.000 0.970 63 Q CA 0.946 56.768 55.803 0.031 0.000 0.876 63 Q CB 0.057 28.828 28.738 0.054 0.000 0.935 63 Q HN 0.420 nan 8.270 nan 0.000 0.455 64 A N -0.328 122.497 122.820 0.008 0.000 2.238 64 A HA 0.309 4.629 4.320 -0.000 0.000 0.208 64 A C 1.412 178.871 177.584 -0.208 0.000 1.177 64 A CA 0.794 52.800 52.037 -0.052 0.000 0.804 64 A CB -0.082 18.921 19.000 0.004 0.000 0.823 64 A HN 0.439 nan 8.150 nan 0.000 0.482 65 G N -1.587 107.105 108.800 -0.180 0.000 2.179 65 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 65 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 65 G C 0.142 174.866 174.900 -0.294 0.000 0.990 65 G CA 0.139 45.089 45.100 -0.250 0.000 0.646 65 G HN 0.632 nan 8.290 nan 0.000 0.517 66 H N 0.223 119.343 119.070 0.082 0.000 2.508 66 H HA 0.483 5.039 4.556 -0.000 0.000 0.358 66 H C 0.227 175.591 175.328 0.059 0.000 1.212 66 H CA 0.127 56.234 56.048 0.099 0.000 1.356 66 H CB 1.170 31.055 29.762 0.205 0.000 1.525 66 H HN 0.233 nan 8.280 nan 0.000 0.578 67 K N 3.069 123.566 120.400 0.161 0.000 2.281 67 K HA 0.238 4.558 4.320 -0.000 0.000 0.272 67 K C -2.669 173.939 176.600 0.013 0.000 1.048 67 K CA -1.816 54.498 56.287 0.045 0.000 0.898 67 K CB 0.829 33.338 32.500 0.015 0.000 1.128 67 K HN 0.339 nan 8.250 nan 0.000 0.460 68 P HA 0.127 nan 4.420 nan 0.000 0.292 68 P C -0.825 176.421 177.300 -0.090 0.000 1.287 68 P CA -0.531 62.544 63.100 -0.043 0.000 0.800 68 P CB 1.567 33.261 31.700 -0.010 0.000 0.945 69 V N 3.501 123.379 119.914 -0.060 0.000 2.357 69 V HA 0.491 4.611 4.120 -0.000 0.000 0.284 69 V C 0.563 176.680 176.094 0.039 0.000 1.018 69 V CA -0.722 61.550 62.300 -0.047 0.000 0.841 69 V CB 1.196 32.995 31.823 -0.041 0.000 0.991 69 V HN 0.686 nan 8.190 nan 0.000 0.437 70 A N 5.977 128.860 122.820 0.105 0.000 2.294 70 A HA 0.692 5.012 4.320 -0.000 0.000 0.316 70 A C -0.702 177.029 177.584 0.244 0.000 1.359 70 A CA -0.328 51.853 52.037 0.240 0.000 0.956 70 A CB 0.274 19.437 19.000 0.271 0.000 1.155 70 A HN 0.794 nan 8.150 nan 0.000 0.544 71 L N 4.275 125.633 121.223 0.225 0.000 2.276 71 L HA 0.590 4.930 4.340 -0.000 0.000 0.286 71 L C -0.577 176.440 176.870 0.245 0.000 1.061 71 L CA 0.048 55.010 54.840 0.203 0.000 0.807 71 L CB 1.489 43.643 42.059 0.158 0.000 1.177 71 L HN 0.363 nan 8.230 nan 0.000 0.429 72 V N 4.638 124.672 119.914 0.199 0.000 2.398 72 V HA 0.454 4.574 4.120 -0.000 0.000 0.286 72 V C 0.902 177.074 176.094 0.130 0.000 1.026 72 V CA -0.404 62.010 62.300 0.189 0.000 0.868 72 V CB 1.341 33.249 31.823 0.142 0.000 0.982 72 V HN 0.916 nan 8.190 nan 0.000 0.443 73 G N 3.151 112.039 108.800 0.146 0.000 3.008 73 G HA2 0.316 4.276 3.960 -0.000 0.000 0.272 73 G HA3 0.316 4.276 3.960 -0.000 0.000 0.272 73 G C 1.099 176.067 174.900 0.112 0.000 0.764 73 G CA 0.327 45.499 45.100 0.120 0.000 2.029 73 G HN 1.007 nan 8.290 nan 0.000 0.587 74 G N 1.009 109.862 108.800 0.089 0.000 2.448 74 G HA2 0.019 3.979 3.960 -0.000 0.000 0.219 74 G HA3 0.019 3.979 3.960 -0.000 0.000 0.219 74 G C 1.581 176.606 174.900 0.210 0.000 1.127 74 G CA 1.422 46.583 45.100 0.101 0.000 0.766 74 G HN 0.695 nan 8.290 nan 0.000 0.552 75 A N 0.453 123.381 122.820 0.179 0.000 1.920 75 A HA 0.161 4.481 4.320 -0.000 0.000 0.209 75 A C 2.567 180.151 177.584 -0.000 0.000 1.229 75 A CA 1.875 53.986 52.037 0.122 0.000 0.671 75 A CB -0.719 18.303 19.000 0.037 0.000 0.886 75 A HN 0.368 nan 8.150 nan 0.000 0.461 76 T N -1.979 112.559 114.554 -0.025 0.000 2.881 76 T HA -0.015 4.335 4.350 -0.000 0.000 0.270 76 T C 1.723 176.531 174.700 0.179 0.000 1.068 76 T CA 1.398 63.465 62.100 -0.055 0.000 1.131 76 T CB -0.694 68.086 68.868 -0.145 0.000 0.871 76 T HN 0.413 nan 8.240 nan 0.000 0.479 77 G N 0.826 109.727 108.800 0.169 0.000 2.679 77 G HA2 0.139 4.099 3.960 -0.000 0.000 0.212 77 G HA3 0.139 4.099 3.960 -0.000 0.000 0.212 77 G C 1.231 176.218 174.900 0.146 0.000 1.137 77 G CA 0.044 45.261 45.100 0.195 0.000 0.787 77 G HN 0.543 nan 8.290 nan 0.000 0.534 78 L N 0.105 121.388 121.223 0.101 0.000 2.607 78 L HA 0.294 4.634 4.340 -0.000 0.000 0.228 78 L C 1.608 178.510 176.870 0.054 0.000 1.123 78 L CA -0.246 54.630 54.840 0.061 0.000 0.890 78 L CB 0.200 42.290 42.059 0.052 0.000 1.103 78 L HN 0.107 nan 8.230 nan 0.000 0.468 79 I N -0.844 119.782 120.570 0.092 0.000 3.570 79 I HA 0.339 4.509 4.170 -0.000 0.000 0.270 79 I C 0.952 177.172 176.117 0.172 0.000 1.162 79 I CA 0.764 62.129 61.300 0.109 0.000 1.413 79 I CB -0.588 37.460 38.000 0.079 0.000 1.437 79 I HN 0.103 nan 8.210 nan 0.000 0.457 80 G N 3.080 112.034 108.800 0.256 0.000 3.338 80 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 80 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 80 G C -0.725 174.043 174.900 -0.220 0.000 1.053 80 G CA -0.557 44.596 45.100 0.089 0.000 0.852 80 G HN 0.227 nan 8.290 nan 0.000 0.545 81 D N 3.445 123.461 120.400 -0.641 0.000 2.325 81 D HA 0.447 5.087 4.640 -0.000 0.000 0.251 81 D C -0.413 175.639 176.300 -0.413 0.000 1.196 81 D CA -2.071 51.252 54.000 -1.129 0.000 0.866 81 D CB 1.510 41.687 40.800 -1.037 0.000 1.101 81 D HN 0.159 nan 8.370 nan 0.000 0.476 82 P HA 0.015 nan 4.420 nan 0.000 0.245 82 P C -0.178 177.073 177.300 -0.083 0.000 1.206 82 P CA -0.213 62.819 63.100 -0.114 0.000 0.781 82 P CB 0.206 31.870 31.700 -0.060 0.000 0.994 83 S N 1.221 116.865 115.700 -0.093 0.000 2.811 83 S HA -0.030 4.440 4.470 -0.000 0.000 0.325 83 S C 0.263 174.948 174.600 0.142 0.000 1.224 83 S CA 0.223 58.420 58.200 -0.005 0.000 1.125 83 S CB -1.473 61.786 63.200 0.097 0.000 0.867 83 S HN 0.177 nan 8.310 nan 0.000 0.512 84 F N -0.263 119.694 119.950 0.012 0.000 3.100 84 F HA -0.228 4.299 4.527 0.000 0.000 0.284 84 F C 0.617 176.422 175.800 0.008 0.000 0.875 84 F CA 0.579 58.589 58.000 0.016 0.000 1.039 84 F CB -1.288 37.723 39.000 0.020 0.000 1.111 84 F HN 0.315 nan 8.300 nan 0.000 0.575 85 K N -0.035 120.416 120.400 0.084 0.000 2.159 85 K HA 0.727 5.047 4.320 -0.000 0.000 0.266 85 K C 0.812 177.436 176.600 0.039 0.000 0.975 85 K CA 0.370 56.693 56.287 0.060 0.000 0.865 85 K CB 1.405 33.921 32.500 0.028 0.000 1.087 85 K HN 0.025 nan 8.250 nan 0.000 0.446 86 A N 2.006 124.852 122.820 0.044 0.000 1.970 86 A HA 0.282 4.602 4.320 -0.000 0.000 0.216 86 A C 0.529 178.129 177.584 0.025 0.000 1.170 86 A CA 1.443 53.501 52.037 0.034 0.000 0.645 86 A CB -0.060 18.962 19.000 0.036 0.000 0.816 86 A HN 0.622 nan 8.150 nan 0.000 0.447 87 A N -0.667 122.169 122.820 0.027 0.000 2.454 87 A HA 0.597 4.917 4.320 -0.000 0.000 0.302 87 A C -0.540 177.060 177.584 0.027 0.000 1.079 87 A CA -0.569 51.483 52.037 0.025 0.000 0.731 87 A CB 0.636 19.652 19.000 0.027 0.000 1.299 87 A HN 0.171 nan 8.150 nan 0.000 0.413 88 E N 1.028 121.245 120.200 0.028 0.000 2.608 88 E HA 0.072 4.422 4.350 -0.000 0.000 0.259 88 E C 0.116 176.738 176.600 0.038 0.000 0.951 88 E CA 0.728 57.148 56.400 0.032 0.000 0.945 88 E CB 0.142 29.863 29.700 0.035 0.000 0.916 88 E HN 0.460 nan 8.360 nan 0.000 0.477 89 R N 3.573 124.097 120.500 0.040 0.000 2.582 89 R HA 0.165 4.505 4.340 -0.000 0.000 0.271 89 R C 0.210 176.548 176.300 0.065 0.000 1.078 89 R CA -0.559 55.574 56.100 0.055 0.000 1.127 89 R CB 0.546 30.879 30.300 0.055 0.000 1.038 89 R HN 0.454 nan 8.270 nan 0.000 0.500 90 K N 2.337 122.784 120.400 0.079 0.000 2.350 90 K HA 0.091 4.411 4.320 -0.000 0.000 0.279 90 K C -0.571 176.078 176.600 0.081 0.000 1.027 90 K CA -0.184 56.149 56.287 0.078 0.000 0.969 90 K CB 0.500 33.055 32.500 0.092 0.000 0.954 90 K HN 0.420 nan 8.250 nan 0.000 0.474 91 L N 4.909 126.168 121.223 0.059 0.000 2.281 91 L HA 0.170 4.510 4.340 -0.000 0.000 0.285 91 L C 0.347 177.233 176.870 0.026 0.000 1.074 91 L CA -0.546 54.322 54.840 0.046 0.000 0.817 91 L CB 0.728 42.806 42.059 0.032 0.000 1.168 91 L HN 0.679 nan 8.230 nan 0.000 0.434 92 N N 1.082 119.789 118.700 0.011 0.000 2.476 92 N HA 0.285 5.025 4.740 -0.000 0.000 0.275 92 N C -0.031 175.417 175.510 -0.104 0.000 1.190 92 N CA -0.329 52.680 53.050 -0.069 0.000 0.977 92 N CB 1.664 40.066 38.487 -0.141 0.000 1.200 92 N HN 0.542 nan 8.380 nan 0.000 0.515 93 T N -2.009 112.450 114.554 -0.159 0.000 2.882 93 T HA 0.163 4.513 4.350 -0.000 0.000 0.287 93 T C 1.151 175.751 174.700 -0.167 0.000 1.014 93 T CA -0.448 61.571 62.100 -0.135 0.000 1.049 93 T CB 1.163 69.953 68.868 -0.131 0.000 1.001 93 T HN 0.322 nan 8.240 nan 0.000 0.525 94 E N 1.047 121.178 120.200 -0.115 0.000 2.058 94 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 94 E C 1.990 178.480 176.600 -0.183 0.000 0.997 94 E CA 1.646 57.974 56.400 -0.119 0.000 0.801 94 E CB -0.128 29.535 29.700 -0.062 0.000 0.746 94 E HN 0.756 nan 8.360 nan 0.000 0.450 95 E N 0.082 120.180 120.200 -0.169 0.000 2.058 95 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 95 E C 2.150 178.593 176.600 -0.261 0.000 0.997 95 E CA 1.599 57.890 56.400 -0.181 0.000 0.801 95 E CB -0.556 29.061 29.700 -0.139 0.000 0.746 95 E HN 0.135 nan 8.360 nan 0.000 0.450 96 T N 0.125 114.461 114.554 -0.363 0.000 2.737 96 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 96 T C 1.992 176.180 174.700 -0.853 0.000 1.038 96 T CA 1.202 62.915 62.100 -0.645 0.000 1.144 96 T CB -0.274 68.122 68.868 -0.786 0.000 0.866 96 T HN -0.033 nan 8.240 nan 0.000 0.434 97 V N 1.803 121.362 119.914 -0.592 0.000 2.427 97 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 97 V C 2.665 178.648 176.094 -0.185 0.000 1.051 97 V CA 1.625 63.722 62.300 -0.338 0.000 1.048 97 V CB -0.690 31.034 31.823 -0.165 0.000 0.666 97 V HN 0.506 nan 8.190 nan 0.000 0.456 98 Q N 0.057 119.717 119.800 -0.233 0.000 2.096 98 Q HA -0.305 4.035 4.340 -0.000 0.000 0.204 98 Q C 2.251 178.184 176.000 -0.113 0.000 0.982 98 Q CA 2.304 57.985 55.803 -0.203 0.000 0.850 98 Q CB -0.002 28.595 28.738 -0.235 0.000 0.901 98 Q HN 0.684 nan 8.270 nan 0.000 0.422 99 E N -0.269 119.856 120.200 -0.124 0.000 2.072 99 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 99 E C 1.505 178.194 176.600 0.147 0.000 0.985 99 E CA 1.419 57.807 56.400 -0.021 0.000 0.801 99 E CB -0.326 29.346 29.700 -0.046 0.000 0.750 99 E HN 0.448 nan 8.360 nan 0.000 0.452 100 W N 0.151 121.422 121.300 -0.049 0.000 2.374 100 W HA -0.083 4.577 4.660 -0.000 0.000 0.288 100 W C 2.119 178.617 176.519 -0.035 0.000 1.218 100 W CA 0.580 57.902 57.345 -0.039 0.000 1.245 100 W CB -1.166 28.281 29.460 -0.022 0.000 1.126 100 W HN 0.021 nan 8.180 nan 0.000 0.545 101 V N 0.408 120.428 119.914 0.176 0.000 2.295 101 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 101 V C 1.727 177.855 176.094 0.056 0.000 1.049 101 V CA 2.439 64.793 62.300 0.091 0.000 1.024 101 V CB -0.927 30.910 31.823 0.025 0.000 0.648 101 V HN -0.035 nan 8.190 nan 0.000 0.447 102 D N -0.676 119.747 120.400 0.037 0.000 2.144 102 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 102 D C 2.309 178.620 176.300 0.018 0.000 0.978 102 D CA 0.923 54.932 54.000 0.016 0.000 0.833 102 D CB -0.057 40.743 40.800 0.001 0.000 0.961 102 D HN 0.372 nan 8.370 nan 0.000 0.470 103 K N 0.089 120.512 120.400 0.039 0.000 2.002 103 K HA -0.098 4.222 4.320 -0.000 0.000 0.209 103 K C 2.145 178.741 176.600 -0.007 0.000 1.048 103 K CA 0.845 57.141 56.287 0.015 0.000 0.930 103 K CB -0.154 32.357 32.500 0.019 0.000 0.714 103 K HN 0.219 nan 8.250 nan 0.000 0.438 104 I N 0.733 121.302 120.570 -0.002 0.000 2.286 104 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 104 I C 2.734 178.832 176.117 -0.032 0.000 1.115 104 I CA 1.016 62.293 61.300 -0.038 0.000 1.392 104 I CB -0.255 37.725 38.000 -0.033 0.000 1.065 104 I HN 0.197 nan 8.210 nan 0.000 0.418 105 R N 1.647 122.148 120.500 0.001 0.000 2.091 105 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 105 R C 2.183 178.476 176.300 -0.012 0.000 1.136 105 R CA 1.694 57.800 56.100 0.010 0.000 0.959 105 R CB -0.037 30.272 30.300 0.015 0.000 0.856 105 R HN 0.305 nan 8.270 nan 0.000 0.437 106 K N -0.041 120.345 120.400 -0.023 0.000 2.217 106 K HA -0.162 4.158 4.320 -0.000 0.000 0.202 106 K C 2.155 178.751 176.600 -0.006 0.000 1.051 106 K CA 1.275 57.540 56.287 -0.036 0.000 0.952 106 K CB -0.061 32.417 32.500 -0.035 0.000 0.736 106 K HN 0.292 nan 8.250 nan 0.000 0.453 107 Q N 0.784 120.588 119.800 0.007 0.000 2.172 107 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 107 Q C 1.847 177.937 176.000 0.150 0.000 0.964 107 Q CA 0.892 56.727 55.803 0.053 0.000 0.855 107 Q CB 0.309 29.055 28.738 0.013 0.000 0.918 107 Q HN 0.097 nan 8.270 nan 0.000 0.444 108 V N 0.720 120.674 119.914 0.067 0.000 2.488 108 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 108 V C 2.329 178.598 176.094 0.291 0.000 1.046 108 V CA 1.331 63.693 62.300 0.104 0.000 1.053 108 V CB -0.742 31.033 31.823 -0.080 0.000 0.679 108 V HN 0.494 nan 8.190 nan 0.000 0.458 109 A N 0.932 123.865 122.820 0.189 0.000 1.884 109 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 109 A C 0.505 178.239 177.584 0.250 0.000 1.197 109 A CA 2.529 54.686 52.037 0.201 0.000 0.637 109 A CB -2.107 16.781 19.000 -0.187 0.000 0.827 109 A HN 0.528 nan 8.150 nan 0.000 0.450 110 P HA -0.122 nan 4.420 nan 0.000 0.221 110 P C 0.813 178.067 177.300 -0.076 0.000 1.145 110 P CA 0.945 64.020 63.100 -0.040 0.000 0.795 110 P CB -0.175 31.415 31.700 -0.184 0.000 0.775 111 F N -1.535 118.452 119.950 0.062 0.000 2.456 111 F HA 0.048 4.575 4.527 0.000 0.000 0.298 111 F C 1.368 177.207 175.800 0.065 0.000 1.104 111 F CA 0.653 58.685 58.000 0.054 0.000 1.435 111 F CB -0.182 38.844 39.000 0.045 0.000 1.078 111 F HN -0.183 nan 8.300 nan 0.000 0.546 112 L N -0.979 120.408 121.223 0.274 0.000 2.301 112 L HA 0.382 4.721 4.340 -0.000 0.000 0.264 112 L C -0.786 176.149 176.870 0.107 0.000 1.016 112 L CA -1.193 53.722 54.840 0.125 0.000 0.821 112 L CB 1.244 43.298 42.059 -0.009 0.000 1.346 112 L HN -0.346 nan 8.230 nan 0.000 0.429 113 D N 0.165 120.549 120.400 -0.027 0.000 2.317 113 D HA 0.256 4.896 4.640 -0.000 0.000 0.234 113 D C -0.216 176.042 176.300 -0.071 0.000 1.112 113 D CA -0.035 53.975 54.000 0.016 0.000 0.840 113 D CB 0.915 41.706 40.800 -0.014 0.000 1.078 113 D HN 0.261 nan 8.370 nan 0.000 0.486 114 F N 1.528 121.482 119.950 0.005 0.000 2.641 114 F HA 0.165 4.692 4.527 -0.000 0.000 0.302 114 F C 0.970 176.770 175.800 -0.001 0.000 1.098 114 F CA -0.304 57.698 58.000 0.004 0.000 1.318 114 F CB 0.690 39.693 39.000 0.004 0.000 1.035 114 F HN 0.223 nan 8.300 nan 0.000 0.551 115 D N 0.092 120.571 120.400 0.132 0.000 2.945 115 D HA 0.169 4.808 4.640 -0.000 0.000 0.369 115 D C -0.246 176.075 176.300 0.035 0.000 1.294 115 D CA -0.113 53.934 54.000 0.078 0.000 0.778 115 D CB -0.111 40.732 40.800 0.072 0.000 1.188 115 D HN 0.153 nan 8.370 nan 0.000 0.479 116 C N -0.203 119.107 119.300 0.016 0.000 2.913 116 C HA 0.895 5.355 4.460 -0.000 0.000 0.246 116 C C 1.139 176.126 174.990 -0.005 0.000 1.857 116 C CA 0.048 59.066 59.018 -0.001 0.000 1.690 116 C CB -0.691 27.040 27.740 -0.014 0.000 3.235 116 C HN 0.500 nan 8.230 nan 0.000 0.475 117 G N 2.073 110.875 108.800 0.003 0.000 2.527 117 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.227 117 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.227 117 G C 0.221 175.120 174.900 -0.001 0.000 1.291 117 G CA 0.540 45.641 45.100 0.001 0.000 0.904 117 G HN 0.353 nan 8.290 nan 0.000 0.577 118 E N 1.475 121.674 120.200 -0.002 0.000 2.338 118 E HA -0.037 4.313 4.350 -0.000 0.000 0.197 118 E C 2.022 178.617 176.600 -0.008 0.000 1.007 118 E CA 1.366 57.766 56.400 0.000 0.000 0.849 118 E CB -0.121 29.583 29.700 0.006 0.000 0.774 118 E HN 0.577 nan 8.360 nan 0.000 0.506 119 N N -0.185 118.504 118.700 -0.018 0.000 2.295 119 N HA 0.014 4.754 4.740 -0.000 0.000 0.221 119 N C -0.462 175.014 175.510 -0.055 0.000 1.129 119 N CA -0.023 53.012 53.050 -0.025 0.000 0.836 119 N CB 0.203 38.677 38.487 -0.022 0.000 1.040 119 N HN -0.230 nan 8.380 nan 0.000 0.494 120 S N 0.704 116.369 115.700 -0.060 0.000 2.560 120 S HA 0.362 4.832 4.470 -0.000 0.000 0.284 120 S C 0.602 175.079 174.600 -0.205 0.000 1.327 120 S CA -0.421 57.719 58.200 -0.100 0.000 1.055 120 S CB 0.641 63.822 63.200 -0.031 0.000 0.868 120 S HN 0.596 nan 8.310 nan 0.000 0.506 121 A N 3.149 125.702 122.820 -0.446 0.000 2.425 121 A HA 0.528 4.848 4.320 -0.000 0.000 0.242 121 A C -0.031 177.236 177.584 -0.527 0.000 1.077 121 A CA -0.180 51.452 52.037 -0.675 0.000 0.781 121 A CB 0.015 18.251 19.000 -1.273 0.000 1.020 121 A HN 0.786 nan 8.150 nan 0.000 0.494 122 I N 0.711 121.107 120.570 -0.291 0.000 2.498 122 I HA 0.485 4.655 4.170 -0.000 0.000 0.290 122 I C 0.332 176.502 176.117 0.087 0.000 1.032 122 I CA -0.436 60.818 61.300 -0.076 0.000 1.073 122 I CB 1.995 39.814 38.000 -0.302 0.000 1.251 122 I HN 0.718 nan 8.210 nan 0.000 0.426 123 A N 5.226 128.205 122.820 0.265 0.000 2.274 123 A HA 0.877 5.196 4.320 -0.000 0.000 0.309 123 A C -0.351 177.334 177.584 0.169 0.000 1.226 123 A CA -0.285 51.902 52.037 0.249 0.000 0.853 123 A CB 0.912 20.058 19.000 0.244 0.000 1.146 123 A HN 0.795 nan 8.150 nan 0.000 0.518 124 A N 2.402 125.330 122.820 0.181 0.000 2.423 124 A HA 0.812 5.132 4.320 -0.000 0.000 0.304 124 A C -0.698 176.981 177.584 0.157 0.000 1.104 124 A CA -0.757 51.415 52.037 0.225 0.000 0.757 124 A CB 1.330 20.530 19.000 0.333 0.000 1.313 124 A HN 0.827 nan 8.150 nan 0.000 0.423 125 N N 0.254 119.000 118.700 0.075 0.000 2.500 125 N HA 0.135 4.875 4.740 -0.000 0.000 0.291 125 N C -0.230 175.017 175.510 -0.439 0.000 1.092 125 N CA -0.461 52.554 53.050 -0.057 0.000 0.890 125 N CB 1.197 39.686 38.487 0.004 0.000 1.466 125 N HN 0.586 nan 8.380 nan 0.000 0.507 126 N N 2.566 120.932 118.700 -0.557 0.000 2.609 126 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 126 N C 1.053 176.010 175.510 -0.922 0.000 1.157 126 N CA 0.610 52.864 53.050 -1.325 0.000 0.918 126 N CB -0.466 37.755 38.487 -0.444 0.000 0.978 126 N HN 0.590 nan 8.380 nan 0.000 0.448 127 Y N 1.104 121.123 120.300 -0.468 0.000 2.421 127 Y HA -0.106 4.444 4.550 -0.000 0.000 0.292 127 Y C 1.010 176.766 175.900 -0.241 0.000 1.136 127 Y CA 1.092 59.050 58.100 -0.236 0.000 1.255 127 Y CB -0.064 38.323 38.460 -0.122 0.000 0.991 127 Y HN -0.029 nan 8.280 nan 0.000 0.552 128 D N -0.584 119.672 120.400 -0.240 0.000 2.123 128 D HA -0.225 4.415 4.640 -0.000 0.000 0.196 128 D C 1.561 177.875 176.300 0.023 0.000 0.992 128 D CA 2.113 56.090 54.000 -0.038 0.000 0.833 128 D CB -0.615 40.253 40.800 0.113 0.000 0.954 128 D HN 0.731 nan 8.370 nan 0.000 0.455 129 W N -1.806 119.439 121.300 -0.092 0.000 3.013 129 W HA 0.356 5.015 4.660 -0.000 0.000 0.280 129 W C 1.523 177.880 176.519 -0.270 0.000 1.249 129 W CA -0.390 56.844 57.345 -0.186 0.000 1.577 129 W CB -0.805 28.519 29.460 -0.227 0.000 1.057 129 W HN -0.191 nan 8.180 nan 0.000 0.613 130 F N 1.278 121.134 119.950 -0.158 0.000 2.505 130 F HA 0.304 4.831 4.527 0.000 0.000 0.289 130 F C 2.635 178.200 175.800 -0.393 0.000 1.101 130 F CA 0.628 58.517 58.000 -0.185 0.000 1.446 130 F CB -0.520 38.344 39.000 -0.228 0.000 1.123 130 F HN -0.008 nan 8.300 nan 0.000 0.564 131 G N 1.321 109.772 108.800 -0.581 0.000 2.545 131 G HA2 -0.373 3.586 3.960 -0.000 0.000 0.222 131 G HA3 -0.373 3.586 3.960 -0.000 0.000 0.222 131 G C 0.938 175.593 174.900 -0.409 0.000 1.126 131 G CA 1.722 46.157 45.100 -1.110 0.000 0.754 131 G HN 0.495 nan 8.290 nan 0.000 0.583 132 N N -1.694 116.894 118.700 -0.187 0.000 2.299 132 N HA 0.230 4.970 4.740 -0.000 0.000 0.246 132 N C 0.217 175.720 175.510 -0.011 0.000 1.254 132 N CA -0.348 52.664 53.050 -0.062 0.000 0.879 132 N CB -0.039 38.438 38.487 -0.017 0.000 1.214 132 N HN 0.310 nan 8.380 nan 0.000 0.510 133 M N 1.028 120.634 119.600 0.010 0.000 2.162 133 M HA 0.184 4.663 4.480 -0.000 0.000 0.356 133 M C -0.027 176.305 176.300 0.053 0.000 1.303 133 M CA -0.393 54.946 55.300 0.064 0.000 1.116 133 M CB 0.590 33.280 32.600 0.150 0.000 1.632 133 M HN 0.199 nan 8.290 nan 0.000 0.469 134 N N 3.296 122.030 118.700 0.055 0.000 2.479 134 N HA -0.033 4.707 4.740 -0.000 0.000 0.257 134 N C 0.622 176.180 175.510 0.080 0.000 1.232 134 N CA -0.026 53.054 53.050 0.049 0.000 0.920 134 N CB 1.362 39.874 38.487 0.043 0.000 1.105 134 N HN 0.760 nan 8.380 nan 0.000 0.444 135 V N 4.896 124.846 119.914 0.061 0.000 2.407 135 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 135 V C 2.252 178.435 176.094 0.149 0.000 1.055 135 V CA 1.531 63.889 62.300 0.097 0.000 1.049 135 V CB -0.352 31.502 31.823 0.052 0.000 0.662 135 V HN 0.647 nan 8.190 nan 0.000 0.455 136 L N -0.423 120.854 121.223 0.091 0.000 2.093 136 L HA -0.140 4.199 4.340 -0.000 0.000 0.208 136 L C 2.588 179.500 176.870 0.071 0.000 1.085 136 L CA 2.071 56.954 54.840 0.072 0.000 0.755 136 L CB -1.001 41.082 42.059 0.040 0.000 0.904 136 L HN 0.333 nan 8.230 nan 0.000 0.435 137 T N -0.161 114.440 114.554 0.079 0.000 2.708 137 T HA -0.221 4.129 4.350 -0.000 0.000 0.266 137 T C 1.589 176.332 174.700 0.071 0.000 1.037 137 T CA 1.548 63.683 62.100 0.059 0.000 1.146 137 T CB -0.369 68.535 68.868 0.059 0.000 0.865 137 T HN 0.240 nan 8.240 nan 0.000 0.435 138 F N 1.881 121.821 119.950 -0.018 0.000 2.046 138 F HA -0.074 4.452 4.527 -0.000 0.000 0.297 138 F C 1.971 177.758 175.800 -0.022 0.000 1.123 138 F CA 1.285 59.270 58.000 -0.025 0.000 1.199 138 F CB -0.588 38.419 39.000 0.011 0.000 0.972 138 F HN 0.032 nan 8.300 nan 0.000 0.474 139 L N -0.213 121.051 121.223 0.068 0.000 2.079 139 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 139 L C 2.633 179.432 176.870 -0.119 0.000 1.081 139 L CA 1.609 56.421 54.840 -0.046 0.000 0.752 139 L CB -0.598 41.528 42.059 0.112 0.000 0.896 139 L HN 0.145 nan 8.230 nan 0.000 0.433 140 R N -0.346 120.107 120.500 -0.077 0.000 2.048 140 R HA -0.064 4.276 4.340 -0.000 0.000 0.224 140 R C 1.927 178.149 176.300 -0.131 0.000 1.163 140 R CA 1.225 57.272 56.100 -0.088 0.000 0.956 140 R CB -0.256 30.017 30.300 -0.046 0.000 0.849 140 R HN 0.207 nan 8.270 nan 0.000 0.435 141 D N 0.033 120.371 120.400 -0.104 0.000 2.264 141 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 141 D C 1.619 177.883 176.300 -0.061 0.000 0.966 141 D CA 1.148 55.103 54.000 -0.076 0.000 0.864 141 D CB 0.251 41.020 40.800 -0.052 0.000 0.933 141 D HN 0.277 nan 8.370 nan 0.000 0.499 142 I N -0.551 119.907 120.570 -0.187 0.000 3.366 142 I HA 0.100 4.270 4.170 -0.000 0.000 0.267 142 I C 2.398 178.459 176.117 -0.093 0.000 1.149 142 I CA 0.392 61.606 61.300 -0.142 0.000 1.436 142 I CB -0.142 37.581 38.000 -0.462 0.000 1.379 142 I HN -0.087 nan 8.210 nan 0.000 0.460 143 G N 2.550 111.132 108.800 -0.364 0.000 2.450 143 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 143 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 143 G C 1.596 176.472 174.900 -0.040 0.000 1.130 143 G CA 1.117 46.085 45.100 -0.221 0.000 0.760 143 G HN 0.464 nan 8.290 nan 0.000 0.557 144 K N -0.068 120.234 120.400 -0.164 0.000 2.280 144 K HA -0.110 4.210 4.320 -0.000 0.000 0.202 144 K C 1.394 177.834 176.600 -0.267 0.000 1.047 144 K CA 1.206 57.349 56.287 -0.240 0.000 0.942 144 K CB -0.343 31.932 32.500 -0.376 0.000 0.739 144 K HN 0.360 nan 8.250 nan 0.000 0.457 145 H N -0.434 118.646 119.070 0.016 0.000 2.526 145 H HA 0.176 4.732 4.556 0.000 0.000 0.274 145 H C -0.559 174.596 175.328 -0.288 0.000 0.999 145 H CA 0.030 56.004 56.048 -0.124 0.000 1.157 145 H CB -0.133 29.514 29.762 -0.192 0.000 1.407 145 H HN 0.069 nan 8.280 nan 0.000 0.568 146 F N 0.802 120.740 119.950 -0.019 0.000 2.449 146 F HA 0.231 4.757 4.527 -0.000 0.000 0.342 146 F C 0.598 176.386 175.800 -0.018 0.000 1.127 146 F CA -0.785 57.197 58.000 -0.031 0.000 0.975 146 F CB 1.786 40.743 39.000 -0.072 0.000 1.146 146 F HN -0.210 nan 8.300 nan 0.000 0.444 147 S N 2.677 118.430 115.700 0.088 0.000 2.465 147 S HA 0.310 4.780 4.470 -0.000 0.000 0.279 147 S C 0.853 175.534 174.600 0.135 0.000 1.201 147 S CA -0.638 57.611 58.200 0.082 0.000 1.053 147 S CB 0.957 64.176 63.200 0.031 0.000 0.953 147 S HN 0.469 nan 8.310 nan 0.000 0.488 148 V N 6.044 126.051 119.914 0.156 0.000 2.515 148 V HA -0.131 3.989 4.120 -0.000 0.000 0.250 148 V C 2.276 178.481 176.094 0.186 0.000 1.058 148 V CA 1.734 64.169 62.300 0.224 0.000 1.064 148 V CB -0.772 31.188 31.823 0.228 0.000 0.675 148 V HN 0.829 nan 8.190 nan 0.000 0.461 149 N N 0.222 118.993 118.700 0.118 0.000 2.104 149 N HA -0.242 4.498 4.740 -0.000 0.000 0.190 149 N C 1.884 177.450 175.510 0.092 0.000 1.024 149 N CA 1.594 54.697 53.050 0.090 0.000 0.853 149 N CB -0.161 38.362 38.487 0.059 0.000 1.008 149 N HN 0.618 nan 8.380 nan 0.000 0.424 150 Q N 0.636 120.487 119.800 0.085 0.000 2.079 150 Q HA 0.017 4.357 4.340 -0.000 0.000 0.200 150 Q C 2.210 178.268 176.000 0.096 0.000 0.974 150 Q CA 1.030 56.876 55.803 0.072 0.000 0.840 150 Q CB -0.104 28.659 28.738 0.041 0.000 0.898 150 Q HN 0.393 nan 8.270 nan 0.000 0.430 151 M N 0.748 120.424 119.600 0.127 0.000 2.108 151 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 151 M C 2.317 178.741 176.300 0.206 0.000 1.066 151 M CA 1.440 56.810 55.300 0.118 0.000 1.107 151 M CB -0.522 32.102 32.600 0.039 0.000 1.356 151 M HN 0.335 nan 8.290 nan 0.000 0.406 152 I N -0.963 119.762 120.570 0.258 0.000 2.830 152 I HA -0.150 4.020 4.170 -0.000 0.000 0.263 152 I C 0.554 176.742 176.117 0.118 0.000 1.230 152 I CA 1.157 62.586 61.300 0.216 0.000 1.480 152 I CB -0.709 37.373 38.000 0.137 0.000 1.095 152 I HN 0.328 nan 8.210 nan 0.000 0.455 153 N N 0.829 119.587 118.700 0.096 0.000 2.273 153 N HA 0.150 4.890 4.740 -0.000 0.000 0.231 153 N C -0.033 175.517 175.510 0.067 0.000 1.134 153 N CA -0.464 52.627 53.050 0.068 0.000 0.856 153 N CB 0.056 38.580 38.487 0.061 0.000 1.068 153 N HN 0.145 nan 8.380 nan 0.000 0.510 154 K N 0.777 121.218 120.400 0.069 0.000 2.339 154 K HA 0.088 4.408 4.320 -0.000 0.000 0.286 154 K C 1.017 177.624 176.600 0.012 0.000 1.050 154 K CA -0.164 56.160 56.287 0.062 0.000 0.956 154 K CB 0.873 33.404 32.500 0.051 0.000 0.990 154 K HN -0.046 nan 8.250 nan 0.000 0.475 155 E N 3.352 123.575 120.200 0.038 0.000 2.130 155 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 155 E C 1.334 177.673 176.600 -0.434 0.000 0.998 155 E CA 1.981 58.360 56.400 -0.036 0.000 0.806 155 E CB -0.116 29.692 29.700 0.179 0.000 0.738 155 E HN 0.706 nan 8.360 nan 0.000 0.459 156 A N -0.326 122.185 122.820 -0.515 0.000 2.076 156 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 156 A C 2.087 179.331 177.584 -0.567 0.000 1.160 156 A CA 1.954 53.432 52.037 -0.932 0.000 0.653 156 A CB -0.323 18.505 19.000 -0.287 0.000 0.801 156 A HN 0.343 nan 8.150 nan 0.000 0.455 157 V N -4.858 114.892 119.914 -0.274 0.000 3.451 157 V HA 0.247 4.367 4.120 -0.000 0.000 0.288 157 V C 1.628 177.682 176.094 -0.067 0.000 1.502 157 V CA 0.728 62.956 62.300 -0.120 0.000 1.026 157 V CB -0.327 31.508 31.823 0.020 0.000 0.840 157 V HN 0.347 nan 8.190 nan 0.000 0.437 158 K N 1.959 122.309 120.400 -0.083 0.000 2.034 158 K HA -0.331 3.989 4.320 -0.000 0.000 0.214 158 K C 2.293 178.877 176.600 -0.026 0.000 1.051 158 K CA 2.948 59.216 56.287 -0.031 0.000 0.931 158 K CB -0.256 32.230 32.500 -0.024 0.000 0.715 158 K HN 0.862 nan 8.250 nan 0.000 0.446 159 Q N -0.309 119.464 119.800 -0.044 0.000 2.234 159 Q HA -0.149 4.190 4.340 -0.000 0.000 0.206 159 Q C 1.701 177.694 176.000 -0.012 0.000 0.980 159 Q CA 1.022 56.816 55.803 -0.016 0.000 0.869 159 Q CB -0.133 28.602 28.738 -0.005 0.000 0.912 159 Q HN 0.150 nan 8.270 nan 0.000 0.436 160 R N 0.053 120.540 120.500 -0.021 0.000 2.189 160 R HA 0.060 4.400 4.340 -0.000 0.000 0.218 160 R C 1.801 178.096 176.300 -0.009 0.000 1.074 160 R CA 0.563 56.657 56.100 -0.009 0.000 0.991 160 R CB -0.033 30.264 30.300 -0.005 0.000 0.883 160 R HN 0.337 nan 8.270 nan 0.000 0.457 161 L N 0.529 121.746 121.223 -0.010 0.000 2.298 161 L HA 0.064 4.404 4.340 -0.000 0.000 0.209 161 L C 0.279 177.143 176.870 -0.011 0.000 1.084 161 L CA 0.826 55.656 54.840 -0.017 0.000 0.816 161 L CB -0.657 41.393 42.059 -0.014 0.000 0.967 161 L HN 0.027 nan 8.230 nan 0.000 0.460 162 N N 1.777 120.475 118.700 -0.004 0.000 3.229 162 N HA 0.182 4.922 4.740 -0.000 0.000 0.275 162 N C 0.201 175.712 175.510 0.002 0.000 1.225 162 N CA -0.100 52.950 53.050 0.001 0.000 1.119 162 N CB 0.538 39.029 38.487 0.006 0.000 1.392 162 N HN 0.324 nan 8.380 nan 0.000 0.520 163 R N 0.295 120.795 120.500 -0.001 0.000 2.867 163 R HA 0.599 4.939 4.340 -0.000 0.000 0.227 163 R C 0.747 177.049 176.300 0.003 0.000 1.372 163 R CA -0.591 55.510 56.100 0.002 0.000 1.083 163 R CB 0.469 30.768 30.300 -0.000 0.000 1.596 163 R HN 0.183 nan 8.270 nan 0.000 0.522 164 E N -0.927 119.276 120.200 0.004 0.000 2.101 164 E HA -0.040 4.309 4.350 -0.000 0.000 0.121 164 E C -0.917 175.687 176.600 0.007 0.000 0.753 164 E CA 0.442 56.845 56.400 0.005 0.000 1.358 164 E CB -0.813 28.890 29.700 0.006 0.000 1.965 164 E HN 0.810 nan 8.360 nan 0.000 0.515 165 D N 0.141 120.546 120.400 0.008 0.000 2.715 165 D HA -0.010 4.630 4.640 -0.000 0.000 0.418 165 D C -0.277 176.029 176.300 0.011 0.000 1.290 165 D CA -0.024 53.982 54.000 0.010 0.000 1.005 165 D CB -0.322 40.485 40.800 0.012 0.000 1.631 165 D HN 0.121 nan 8.370 nan 0.000 0.375 166 Q N 0.916 120.722 119.800 0.009 0.000 2.709 166 Q HA 0.555 4.895 4.340 -0.000 0.000 0.232 166 Q C -0.553 175.450 176.000 0.005 0.000 0.856 166 Q CA -0.519 55.289 55.803 0.009 0.000 0.788 166 Q CB 2.132 30.876 28.738 0.010 0.000 1.386 166 Q HN 0.237 nan 8.270 nan 0.000 0.453 167 G N 1.396 110.199 108.800 0.006 0.000 2.491 167 G HA2 0.817 4.777 3.960 -0.000 0.000 0.327 167 G HA3 0.817 4.777 3.960 -0.000 0.000 0.327 167 G C -1.117 173.787 174.900 0.008 0.000 1.189 167 G CA -0.472 44.629 45.100 0.001 0.000 0.956 167 G HN 0.509 nan 8.290 nan 0.000 0.491 168 I N 0.431 121.003 120.570 0.004 0.000 2.533 168 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 168 I C 0.484 176.622 176.117 0.035 0.000 1.056 168 I CA -0.751 60.564 61.300 0.025 0.000 1.057 168 I CB 2.012 40.038 38.000 0.042 0.000 1.240 168 I HN 0.657 nan 8.210 nan 0.000 0.423 169 S N 5.366 121.106 115.700 0.067 0.000 2.600 169 S HA 0.138 4.608 4.470 -0.000 0.000 0.265 169 S C 0.798 175.499 174.600 0.168 0.000 1.325 169 S CA -0.311 57.952 58.200 0.105 0.000 1.002 169 S CB 0.827 64.090 63.200 0.104 0.000 0.921 169 S HN 0.694 nan 8.310 nan 0.000 0.554 170 F N 1.649 121.634 119.950 0.059 0.000 2.234 170 F HA -0.043 4.484 4.527 -0.000 0.000 0.299 170 F C 2.348 178.240 175.800 0.153 0.000 1.087 170 F CA 1.914 59.985 58.000 0.119 0.000 1.340 170 F CB -0.983 38.062 39.000 0.074 0.000 1.031 170 F HN 0.715 nan 8.300 nan 0.000 0.500 171 T N 0.115 114.819 114.554 0.251 0.000 2.652 171 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 171 T C 1.716 176.456 174.700 0.066 0.000 1.039 171 T CA 2.025 64.208 62.100 0.138 0.000 1.153 171 T CB -0.391 68.547 68.868 0.116 0.000 0.863 171 T HN 0.405 nan 8.240 nan 0.000 0.428 172 E N -0.116 120.138 120.200 0.090 0.000 2.216 172 E HA 0.009 4.359 4.350 -0.000 0.000 0.192 172 E C 1.797 178.447 176.600 0.084 0.000 0.988 172 E CA 0.329 56.779 56.400 0.084 0.000 0.834 172 E CB -0.184 29.549 29.700 0.056 0.000 0.772 172 E HN 0.430 nan 8.360 nan 0.000 0.479 173 F N 1.365 121.253 119.950 -0.103 0.000 2.293 173 F HA -0.107 4.421 4.527 0.001 0.000 0.300 173 F C 2.003 177.673 175.800 -0.218 0.000 1.086 173 F CA 1.029 58.935 58.000 -0.157 0.000 1.375 173 F CB 0.146 39.020 39.000 -0.211 0.000 1.045 173 F HN -0.168 nan 8.300 nan 0.000 0.516 174 S N -1.115 114.412 115.700 -0.289 0.000 2.527 174 S HA -0.117 4.353 4.470 -0.000 0.000 0.222 174 S C 1.637 176.110 174.600 -0.211 0.000 0.985 174 S CA 0.201 58.193 58.200 -0.348 0.000 0.921 174 S CB -0.711 62.312 63.200 -0.296 0.000 0.772 174 S HN 0.595 nan 8.310 nan 0.000 0.529 175 Y N 3.341 123.505 120.300 -0.226 0.000 2.193 175 Y HA -0.298 4.252 4.550 -0.000 0.000 0.285 175 Y C 2.194 178.009 175.900 -0.142 0.000 1.166 175 Y CA 1.783 59.787 58.100 -0.160 0.000 1.181 175 Y CB -0.434 37.969 38.460 -0.094 0.000 0.976 175 Y HN 0.293 nan 8.280 nan 0.000 0.520 176 N N -0.191 118.524 118.700 0.026 0.000 2.205 176 N HA -0.200 4.540 4.740 -0.000 0.000 0.186 176 N C 1.371 176.814 175.510 -0.113 0.000 1.015 176 N CA 1.655 54.704 53.050 -0.002 0.000 0.862 176 N CB -0.301 38.136 38.487 -0.083 0.000 0.986 176 N HN 0.324 nan 8.380 nan 0.000 0.429 177 L N 0.120 121.133 121.223 -0.351 0.000 2.131 177 L HA 0.044 4.384 4.340 -0.000 0.000 0.206 177 L C 2.019 178.879 176.870 -0.017 0.000 1.087 177 L CA 0.839 55.372 54.840 -0.513 0.000 0.767 177 L CB -0.523 41.076 42.059 -0.767 0.000 0.917 177 L HN 0.248 nan 8.230 nan 0.000 0.441 178 L N -1.114 120.057 121.223 -0.087 0.000 1.994 178 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 178 L C 2.622 179.603 176.870 0.186 0.000 1.071 178 L CA 1.512 56.292 54.840 -0.100 0.000 0.745 178 L CB -0.634 41.000 42.059 -0.708 0.000 0.892 178 L HN 0.343 nan 8.230 nan 0.000 0.431 179 Q N 0.222 119.996 119.800 -0.045 0.000 2.124 179 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 179 Q C 2.159 178.302 176.000 0.238 0.000 0.977 179 Q CA 1.630 57.492 55.803 0.098 0.000 0.850 179 Q CB -0.206 28.575 28.738 0.071 0.000 0.901 179 Q HN 0.483 nan 8.270 nan 0.000 0.429 180 G N -0.234 108.720 108.800 0.257 0.000 2.418 180 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 180 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 180 G C 1.134 176.255 174.900 0.369 0.000 1.158 180 G CA 0.850 46.150 45.100 0.333 0.000 0.771 180 G HN 0.519 nan 8.290 nan 0.000 0.545 181 Y N 1.783 122.269 120.300 0.310 0.000 2.373 181 Y HA -0.023 4.527 4.550 0.000 0.000 0.293 181 Y C 2.239 178.263 175.900 0.205 0.000 1.129 181 Y CA 1.238 59.497 58.100 0.265 0.000 1.226 181 Y CB -0.009 38.682 38.460 0.386 0.000 1.000 181 Y HN 0.162 nan 8.280 nan 0.000 0.549 182 D N -0.343 120.243 120.400 0.309 0.000 2.123 182 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 182 D C 1.996 178.331 176.300 0.059 0.000 0.992 182 D CA 1.210 55.363 54.000 0.256 0.000 0.833 182 D CB -0.612 40.454 40.800 0.443 0.000 0.954 182 D HN 0.326 nan 8.370 nan 0.000 0.455 183 F N 1.628 121.559 119.950 -0.033 0.000 2.102 183 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 183 F C 2.268 177.976 175.800 -0.153 0.000 1.105 183 F CA 1.068 59.026 58.000 -0.070 0.000 1.239 183 F CB -0.830 38.146 39.000 -0.040 0.000 0.991 183 F HN -0.067 nan 8.300 nan 0.000 0.474 184 A N -1.035 121.790 122.820 0.008 0.000 1.902 184 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 184 A C 2.522 179.975 177.584 -0.219 0.000 1.181 184 A CA 1.694 53.672 52.037 -0.100 0.000 0.623 184 A CB -1.724 17.192 19.000 -0.139 0.000 0.818 184 A HN 0.583 nan 8.150 nan 0.000 0.443 185 C N -0.645 118.276 119.300 -0.631 0.000 2.446 185 C HA 0.042 4.502 4.460 -0.000 0.000 0.277 185 C C 2.583 177.199 174.990 -0.623 0.000 1.275 185 C CA 1.082 59.578 59.018 -0.870 0.000 1.727 185 C CB -1.482 25.267 27.740 -1.653 0.000 2.010 185 C HN 0.580 nan 8.230 nan 0.000 0.486 186 L N 1.193 122.175 121.223 -0.401 0.000 2.217 186 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 186 L C 2.371 179.197 176.870 -0.075 0.000 1.107 186 L CA 1.716 56.458 54.840 -0.163 0.000 0.783 186 L CB -0.783 41.298 42.059 0.036 0.000 0.919 186 L HN 0.497 nan 8.230 nan 0.000 0.442 187 N N 0.688 119.359 118.700 -0.048 0.000 2.142 187 N HA -0.238 4.502 4.740 -0.000 0.000 0.186 187 N C 1.857 177.253 175.510 -0.191 0.000 1.023 187 N CA 1.402 54.428 53.050 -0.040 0.000 0.852 187 N CB 0.016 38.482 38.487 -0.036 0.000 0.998 187 N HN 0.124 nan 8.380 nan 0.000 0.424 188 K N -0.009 120.178 120.400 -0.355 0.000 2.057 188 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 188 K C 2.080 178.458 176.600 -0.371 0.000 1.050 188 K CA 1.575 57.575 56.287 -0.478 0.000 0.935 188 K CB -0.140 31.970 32.500 -0.650 0.000 0.715 188 K HN 0.530 nan 8.250 nan 0.000 0.439 189 Q N -1.458 118.079 119.800 -0.437 0.000 2.204 189 Q HA -0.104 4.235 4.340 -0.000 0.000 0.198 189 Q C 0.724 176.416 176.000 -0.514 0.000 0.946 189 Q CA 0.934 56.408 55.803 -0.548 0.000 0.859 189 Q CB 0.042 28.301 28.738 -0.798 0.000 0.946 189 Q HN 0.344 nan 8.270 nan 0.000 0.474 190 Y N -0.087 120.164 120.300 -0.082 0.000 2.481 190 Y HA 0.440 4.990 4.550 -0.000 0.000 0.247 190 Y C 1.202 177.085 175.900 -0.027 0.000 1.151 190 Y CA -0.256 57.822 58.100 -0.038 0.000 1.238 190 Y CB 1.144 39.594 38.460 -0.016 0.000 1.179 190 Y HN 0.319 nan 8.280 nan 0.000 0.524 191 G N 0.518 109.351 108.800 0.055 0.000 2.153 191 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.252 191 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.252 191 G C 0.011 174.962 174.900 0.086 0.000 0.994 191 G CA 0.211 45.337 45.100 0.045 0.000 0.698 191 G HN 0.122 nan 8.290 nan 0.000 0.521 192 V N 0.773 120.758 119.914 0.119 0.000 2.509 192 V HA 0.241 4.360 4.120 -0.000 0.000 0.297 192 V C 1.709 177.939 176.094 0.225 0.000 1.014 192 V CA 1.010 63.398 62.300 0.147 0.000 1.127 192 V CB 1.365 33.273 31.823 0.141 0.000 0.925 192 V HN 1.121 nan 8.190 nan 0.000 0.480 193 V N 3.246 123.292 119.914 0.220 0.000 3.346 193 V HA 0.556 4.676 4.120 -0.000 0.000 0.309 193 V C -0.231 176.108 176.094 0.408 0.000 1.457 193 V CA -0.045 62.423 62.300 0.280 0.000 1.069 193 V CB 0.709 32.667 31.823 0.224 0.000 0.944 193 V HN 0.543 nan 8.190 nan 0.000 0.449 194 L N 0.761 122.157 121.223 0.289 0.000 2.482 194 L HA 0.861 5.201 4.340 -0.000 0.000 0.263 194 L C -1.281 175.488 176.870 -0.168 0.000 0.957 194 L CA -0.433 54.508 54.840 0.169 0.000 0.836 194 L CB 1.730 43.769 42.059 -0.034 0.000 1.324 194 L HN 0.244 nan 8.230 nan 0.000 0.406 195 C N 6.628 125.759 119.300 -0.281 0.000 2.441 195 C HA 0.839 5.299 4.460 -0.000 0.000 0.318 195 C C -0.232 174.597 174.990 -0.269 0.000 1.222 195 C CA -0.745 57.964 59.018 -0.514 0.000 1.474 195 C CB 0.027 27.202 27.740 -0.943 0.000 2.125 195 C HN 0.879 nan 8.230 nan 0.000 0.479 196 I N 4.168 124.580 120.570 -0.265 0.000 2.797 196 I HA 1.047 5.217 4.170 -0.000 0.000 0.307 196 I C 0.067 176.094 176.117 -0.150 0.000 1.033 196 I CA -0.294 60.906 61.300 -0.167 0.000 1.071 196 I CB 2.169 40.056 38.000 -0.189 0.000 1.255 196 I HN 0.854 nan 8.210 nan 0.000 0.445 197 G N 1.615 110.367 108.800 -0.080 0.000 2.495 197 G HA2 0.521 4.481 3.960 -0.000 0.000 0.294 197 G HA3 0.521 4.481 3.960 -0.000 0.000 0.294 197 G C -0.764 174.114 174.900 -0.037 0.000 1.397 197 G CA -0.387 44.661 45.100 -0.087 0.000 0.790 197 G HN 1.001 nan 8.290 nan 0.000 0.486 198 G N -0.767 108.011 108.800 -0.038 0.000 2.667 198 G HA2 0.401 4.360 3.960 -0.000 0.000 0.250 198 G HA3 0.401 4.360 3.960 -0.000 0.000 0.250 198 G C 1.363 176.259 174.900 -0.007 0.000 1.212 198 G CA 0.964 46.043 45.100 -0.036 0.000 0.874 198 G HN 1.284 nan 8.290 nan 0.000 0.561 199 S N -0.188 115.483 115.700 -0.048 0.000 2.400 199 S HA -0.173 4.297 4.470 -0.000 0.000 0.232 199 S C 1.937 176.517 174.600 -0.034 0.000 1.025 199 S CA 1.930 60.097 58.200 -0.055 0.000 0.993 199 S CB -0.351 62.763 63.200 -0.143 0.000 0.808 199 S HN 0.732 nan 8.310 nan 0.000 0.478 200 D N -0.165 120.210 120.400 -0.041 0.000 2.378 200 D HA -0.060 4.580 4.640 -0.000 0.000 0.227 200 D C 1.226 177.688 176.300 0.270 0.000 1.012 200 D CA 0.356 54.408 54.000 0.088 0.000 0.905 200 D CB -0.363 40.520 40.800 0.138 0.000 0.895 200 D HN 0.380 nan 8.370 nan 0.000 0.532 201 Q N -0.751 119.163 119.800 0.191 0.000 2.360 201 Q HA 0.015 4.355 4.340 -0.000 0.000 0.202 201 Q C 1.459 177.598 176.000 0.232 0.000 0.915 201 Q CA -0.310 55.604 55.803 0.185 0.000 0.943 201 Q CB -0.210 28.585 28.738 0.096 0.000 1.064 201 Q HN 0.528 nan 8.270 nan 0.000 0.511 202 W N 1.366 122.733 121.300 0.113 0.000 2.315 202 W HA -0.234 4.426 4.660 -0.000 0.000 0.323 202 W C 1.638 178.229 176.519 0.119 0.000 1.233 202 W CA 2.117 59.527 57.345 0.107 0.000 1.267 202 W CB -0.493 29.032 29.460 0.108 0.000 1.160 202 W HN 0.240 nan 8.180 nan 0.000 0.474 203 G N 0.390 109.313 108.800 0.204 0.000 2.432 203 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.219 203 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.219 203 G C 1.324 176.236 174.900 0.020 0.000 1.135 203 G CA 1.151 46.289 45.100 0.063 0.000 0.767 203 G HN 0.242 nan 8.290 nan 0.000 0.550 204 N N 0.537 119.284 118.700 0.078 0.000 2.142 204 N HA 0.000 4.740 4.740 -0.000 0.000 0.186 204 N C 2.215 177.765 175.510 0.068 0.000 1.023 204 N CA 0.605 53.719 53.050 0.108 0.000 0.852 204 N CB -0.187 38.401 38.487 0.170 0.000 0.998 204 N HN 0.348 nan 8.380 nan 0.000 0.424 205 I N 0.852 121.418 120.570 -0.007 0.000 2.202 205 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 205 I C 2.279 178.346 176.117 -0.084 0.000 1.091 205 I CA 1.427 62.711 61.300 -0.026 0.000 1.368 205 I CB -0.605 37.333 38.000 -0.104 0.000 1.058 205 I HN 0.242 nan 8.210 nan 0.000 0.410 206 T N -2.556 111.802 114.554 -0.328 0.000 2.833 206 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 206 T C 1.967 176.563 174.700 -0.173 0.000 1.054 206 T CA 1.481 63.372 62.100 -0.347 0.000 1.135 206 T CB -0.410 68.151 68.868 -0.512 0.000 0.869 206 T HN 0.148 nan 8.240 nan 0.000 0.466 207 S N 1.315 116.974 115.700 -0.069 0.000 2.382 207 S HA 0.075 4.545 4.470 -0.000 0.000 0.228 207 S C 2.394 177.002 174.600 0.013 0.000 1.027 207 S CA 1.057 59.262 58.200 0.008 0.000 0.991 207 S CB -0.995 62.329 63.200 0.206 0.000 0.823 207 S HN 0.784 nan 8.310 nan 0.000 0.469 208 G N 1.370 110.224 108.800 0.091 0.000 2.408 208 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.217 208 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.217 208 G C 1.330 176.081 174.900 -0.250 0.000 1.150 208 G CA 0.482 45.657 45.100 0.126 0.000 0.776 208 G HN 0.474 nan 8.290 nan 0.000 0.542 209 I N 0.998 121.396 120.570 -0.286 0.000 2.179 209 I HA -0.127 4.043 4.170 -0.000 0.000 0.242 209 I C 2.260 178.146 176.117 -0.384 0.000 1.088 209 I CA 1.229 62.249 61.300 -0.468 0.000 1.357 209 I CB -0.180 37.622 38.000 -0.329 0.000 1.051 209 I HN 0.052 nan 8.210 nan 0.000 0.409 210 D N 0.706 120.929 120.400 -0.294 0.000 2.117 210 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 210 D C 2.001 178.103 176.300 -0.330 0.000 0.987 210 D CA 1.103 54.929 54.000 -0.290 0.000 0.829 210 D CB -0.345 40.292 40.800 -0.271 0.000 0.961 210 D HN 0.179 nan 8.370 nan 0.000 0.460 211 L N 0.688 121.720 121.223 -0.317 0.000 2.141 211 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 211 L C 2.041 178.707 176.870 -0.340 0.000 1.094 211 L CA 1.529 56.180 54.840 -0.314 0.000 0.763 211 L CB -0.665 41.328 42.059 -0.110 0.000 0.908 211 L HN -0.082 nan 8.230 nan 0.000 0.437 212 T N -0.523 113.823 114.554 -0.346 0.000 2.821 212 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 212 T C 1.965 176.472 174.700 -0.321 0.000 1.046 212 T CA 1.479 63.372 62.100 -0.344 0.000 1.139 212 T CB -0.211 68.384 68.868 -0.455 0.000 0.871 212 T HN 0.377 nan 8.240 nan 0.000 0.454 213 R N 0.946 121.251 120.500 -0.326 0.000 2.066 213 R HA -0.004 4.336 4.340 -0.000 0.000 0.232 213 R C 2.508 178.644 176.300 -0.273 0.000 1.131 213 R CA 1.240 57.178 56.100 -0.269 0.000 0.955 213 R CB -0.067 30.081 30.300 -0.254 0.000 0.851 213 R HN 0.259 nan 8.270 nan 0.000 0.432 214 R N 0.032 120.329 120.500 -0.339 0.000 2.081 214 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 214 R C 2.266 178.292 176.300 -0.458 0.000 1.131 214 R CA 1.194 57.058 56.100 -0.393 0.000 0.960 214 R CB -0.126 29.858 30.300 -0.527 0.000 0.856 214 R HN 0.239 nan 8.270 nan 0.000 0.436 215 L N -0.543 120.350 121.223 -0.551 0.000 2.102 215 L HA -0.068 4.271 4.340 -0.000 0.000 0.202 215 L C 1.572 178.124 176.870 -0.530 0.000 1.076 215 L CA 1.664 56.132 54.840 -0.621 0.000 0.761 215 L CB -0.621 40.931 42.059 -0.845 0.000 0.921 215 L HN 0.348 nan 8.230 nan 0.000 0.444 216 H N -0.651 118.315 119.070 -0.173 0.000 2.755 216 H HA 0.191 4.747 4.556 0.000 0.000 0.273 216 H C 0.210 175.456 175.328 -0.136 0.000 1.055 216 H CA -0.146 55.816 56.048 -0.143 0.000 1.191 216 H CB 0.598 30.269 29.762 -0.152 0.000 1.536 216 H HN 0.123 nan 8.280 nan 0.000 0.529 217 Q N 0.457 120.206 119.800 -0.085 0.000 2.481 217 Q HA -0.221 4.119 4.340 -0.000 0.000 0.272 217 Q C -0.889 175.059 176.000 -0.086 0.000 1.157 217 Q CA 0.549 56.296 55.803 -0.093 0.000 0.935 217 Q CB -2.419 26.280 28.738 -0.066 0.000 1.338 217 Q HN 0.585 nan 8.270 nan 0.000 0.494 218 N N 0.271 118.909 118.700 -0.103 0.000 2.362 218 N HA 0.335 5.075 4.740 -0.000 0.000 0.298 218 N C -0.789 174.602 175.510 -0.198 0.000 1.048 218 N CA -0.830 52.151 53.050 -0.116 0.000 0.858 218 N CB 1.249 39.681 38.487 -0.092 0.000 1.218 218 N HN 0.150 nan 8.380 nan 0.000 0.488 219 Q N 2.624 122.301 119.800 -0.204 0.000 2.294 219 Q HA 0.367 4.707 4.340 -0.000 0.000 0.257 219 Q C -0.729 174.988 176.000 -0.471 0.000 0.955 219 Q CA -0.596 55.001 55.803 -0.343 0.000 0.936 219 Q CB 0.689 29.245 28.738 -0.303 0.000 1.188 219 Q HN 0.526 nan 8.270 nan 0.000 0.420 220 V N 0.824 120.363 119.914 -0.625 0.000 3.158 220 V HA 0.755 4.875 4.120 -0.000 0.000 0.315 220 V C -1.016 174.628 176.094 -0.749 0.000 1.148 220 V CA -0.909 61.070 62.300 -0.535 0.000 1.042 220 V CB 1.534 33.061 31.823 -0.492 0.000 1.101 220 V HN 0.664 nan 8.190 nan 0.000 0.448 221 F N -0.589 119.408 119.950 0.078 0.000 2.631 221 F HA 0.960 5.487 4.527 0.000 0.000 0.328 221 F C 0.670 176.569 175.800 0.166 0.000 1.067 221 F CA -0.265 57.788 58.000 0.088 0.000 0.969 221 F CB 2.271 41.309 39.000 0.062 0.000 1.332 221 F HN 0.945 nan 8.300 nan 0.000 0.490 222 G N 0.702 109.667 108.800 0.275 0.000 2.620 222 G HA2 0.688 4.648 3.960 -0.000 0.000 0.301 222 G HA3 0.688 4.648 3.960 -0.000 0.000 0.301 222 G C -2.420 172.598 174.900 0.197 0.000 1.347 222 G CA -0.770 44.417 45.100 0.144 0.000 0.971 222 G HN 0.778 nan 8.290 nan 0.000 0.488 223 L N 1.492 122.807 121.223 0.153 0.000 2.505 223 L HA 0.742 5.082 4.340 -0.000 0.000 0.266 223 L C -0.225 176.738 176.870 0.156 0.000 0.954 223 L CA -0.599 54.360 54.840 0.198 0.000 0.852 223 L CB 2.405 44.548 42.059 0.140 0.000 1.282 223 L HN 0.775 nan 8.230 nan 0.000 0.403 224 T N 1.590 116.266 114.554 0.203 0.000 2.888 224 T HA 0.691 5.041 4.350 -0.000 0.000 0.284 224 T C -0.004 174.715 174.700 0.032 0.000 1.017 224 T CA -0.604 61.569 62.100 0.122 0.000 1.022 224 T CB 1.736 70.715 68.868 0.184 0.000 1.013 224 T HN 0.547 nan 8.240 nan 0.000 0.465 225 V N -0.469 119.429 119.914 -0.028 0.000 2.863 225 V HA 0.740 4.860 4.120 -0.000 0.000 0.307 225 V C -2.478 173.524 176.094 -0.154 0.000 1.061 225 V CA -2.712 59.525 62.300 -0.104 0.000 1.024 225 V CB 0.688 32.423 31.823 -0.146 0.000 1.049 225 V HN 0.869 nan 8.190 nan 0.000 0.471 226 P HA 0.221 nan 4.420 nan 0.000 0.274 226 P C -0.813 176.330 177.300 -0.262 0.000 1.231 226 P CA -0.422 62.535 63.100 -0.238 0.000 0.790 226 P CB 0.935 32.475 31.700 -0.265 0.000 0.951 227 L N 2.930 124.042 121.223 -0.186 0.000 2.360 227 L HA 0.136 4.475 4.340 -0.000 0.000 0.276 227 L C 0.552 177.340 176.870 -0.137 0.000 1.121 227 L CA -0.131 54.624 54.840 -0.141 0.000 0.845 227 L CB -0.389 41.604 42.059 -0.109 0.000 1.143 227 L HN 0.232 nan 8.230 nan 0.000 0.452 228 I N 3.120 123.605 120.570 -0.142 0.000 2.533 228 I HA 0.159 4.329 4.170 -0.000 0.000 0.284 228 I C 0.779 176.942 176.117 0.076 0.000 1.109 228 I CA 0.048 61.265 61.300 -0.139 0.000 1.412 228 I CB 0.089 37.836 38.000 -0.422 0.000 1.396 228 I HN 0.661 nan 8.210 nan 0.000 0.543 229 T N 4.197 118.857 114.554 0.177 0.000 2.924 229 T HA 0.602 4.952 4.350 -0.000 0.000 0.291 229 T C -0.308 174.580 174.700 0.315 0.000 1.045 229 T CA -1.082 61.150 62.100 0.219 0.000 1.015 229 T CB 2.575 71.525 68.868 0.137 0.000 1.103 229 T HN 0.459 nan 8.240 nan 0.000 0.496 230 K N 0.565 121.119 120.400 0.256 0.000 2.203 230 K HA 0.650 4.970 4.320 -0.000 0.000 0.251 230 K C 1.251 177.901 176.600 0.084 0.000 0.944 230 K CA -0.879 55.525 56.287 0.196 0.000 0.829 230 K CB 1.892 34.524 32.500 0.220 0.000 1.125 230 K HN 0.705 nan 8.250 nan 0.000 0.430 231 A N 1.908 124.736 122.820 0.013 0.000 1.986 231 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 231 A C 1.396 178.986 177.584 0.011 0.000 1.171 231 A CA 2.221 54.258 52.037 -0.000 0.000 0.640 231 A CB -0.536 18.443 19.000 -0.035 0.000 0.811 231 A HN 0.888 nan 8.150 nan 0.000 0.451 232 D N -1.596 118.812 120.400 0.013 0.000 2.352 232 D HA 0.230 4.870 4.640 -0.000 0.000 0.232 232 D C 1.201 177.517 176.300 0.027 0.000 1.055 232 D CA 0.956 54.964 54.000 0.014 0.000 0.891 232 D CB -0.876 39.928 40.800 0.006 0.000 0.897 232 D HN 0.774 nan 8.370 nan 0.000 0.529 233 G N 0.162 108.986 108.800 0.041 0.000 2.220 233 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.269 233 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.269 233 G C 0.614 175.545 174.900 0.052 0.000 0.977 233 G CA 1.043 46.169 45.100 0.044 0.000 0.634 233 G HN 0.827 nan 8.290 nan 0.000 0.539 234 T N -1.781 112.807 114.554 0.057 0.000 2.828 234 T HA 0.519 4.868 4.350 -0.000 0.000 0.290 234 T C 0.395 175.147 174.700 0.087 0.000 1.019 234 T CA 0.200 62.333 62.100 0.054 0.000 1.031 234 T CB 1.770 70.661 68.868 0.038 0.000 1.001 234 T HN 0.492 nan 8.240 nan 0.000 0.531 235 K N 1.159 121.596 120.400 0.062 0.000 2.416 235 K HA 0.170 4.490 4.320 -0.000 0.000 0.283 235 K C -0.435 176.226 176.600 0.102 0.000 1.037 235 K CA -0.625 55.706 56.287 0.073 0.000 0.995 235 K CB 0.024 32.529 32.500 0.009 0.000 0.938 235 K HN 0.576 nan 8.250 nan 0.000 0.475 236 F N 3.550 123.534 119.950 0.058 0.000 2.471 236 F HA 0.275 4.801 4.527 -0.000 0.000 0.353 236 F C 1.286 177.082 175.800 -0.006 0.000 1.113 236 F CA 1.279 59.334 58.000 0.091 0.000 1.262 236 F CB 0.711 39.799 39.000 0.145 0.000 1.146 236 F HN 0.877 nan 8.300 nan 0.000 0.578 237 G N 3.828 111.850 108.800 -1.296 0.000 2.189 237 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.267 237 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.267 237 G C 0.201 174.700 174.900 -0.668 0.000 0.975 237 G CA 0.464 44.859 45.100 -1.174 0.000 0.644 237 G HN 0.862 nan 8.290 nan 0.000 0.537 238 K N 0.966 121.124 120.400 -0.403 0.000 2.235 238 K HA 0.622 4.942 4.320 -0.000 0.000 0.266 238 K C 0.508 176.996 176.600 -0.187 0.000 0.980 238 K CA 0.136 56.252 56.287 -0.285 0.000 0.849 238 K CB 1.102 33.491 32.500 -0.185 0.000 1.098 238 K HN 0.328 nan 8.250 nan 0.000 0.445 239 T N 0.347 114.792 114.554 -0.181 0.000 2.807 239 T HA 0.273 4.622 4.350 -0.000 0.000 0.277 239 T C 0.698 175.352 174.700 -0.077 0.000 1.006 239 T CA -0.598 61.442 62.100 -0.100 0.000 1.006 239 T CB 1.062 69.879 68.868 -0.086 0.000 1.274 239 T HN 0.507 nan 8.240 nan 0.000 0.569 240 E N 0.595 120.769 120.200 -0.043 0.000 2.106 240 E HA 0.136 4.486 4.350 -0.000 0.000 0.192 240 E C 1.985 178.571 176.600 -0.024 0.000 0.984 240 E CA 1.363 57.747 56.400 -0.027 0.000 0.806 240 E CB -0.795 28.898 29.700 -0.011 0.000 0.750 240 E HN 0.821 nan 8.360 nan 0.000 0.458 241 G N -0.688 108.099 108.800 -0.023 0.000 3.181 241 G HA2 0.400 4.360 3.960 -0.000 0.000 0.219 241 G HA3 0.400 4.360 3.960 -0.000 0.000 0.219 241 G C 0.701 175.591 174.900 -0.017 0.000 1.182 241 G CA 0.193 45.291 45.100 -0.003 0.000 0.791 241 G HN 0.520 nan 8.290 nan 0.000 0.537 242 G N -0.661 108.093 108.800 -0.076 0.000 2.445 242 G HA2 0.340 4.300 3.960 -0.000 0.000 0.212 242 G HA3 0.340 4.300 3.960 -0.000 0.000 0.212 242 G C 0.314 175.030 174.900 -0.306 0.000 1.217 242 G CA -0.236 44.783 45.100 -0.136 0.000 1.002 242 G HN 1.283 nan 8.290 nan 0.000 0.574 243 A N -0.982 121.527 122.820 -0.518 0.000 2.366 243 A HA 0.630 4.950 4.320 -0.000 0.000 0.249 243 A C 0.522 177.587 177.584 -0.864 0.000 1.084 243 A CA 0.543 52.047 52.037 -0.889 0.000 0.794 243 A CB 0.789 18.903 19.000 -1.477 0.000 1.034 243 A HN 1.809 nan 8.150 nan 0.000 0.491 244 V N 1.643 121.093 119.914 -0.774 0.000 2.334 244 V HA 0.159 4.279 4.120 -0.000 0.000 0.267 244 V C -0.556 175.368 176.094 -0.283 0.000 1.040 244 V CA -0.274 61.713 62.300 -0.521 0.000 0.866 244 V CB -0.523 30.799 31.823 -0.834 0.000 1.019 244 V HN 0.806 nan 8.190 nan 0.000 0.468 245 W N 4.011 125.344 121.300 0.054 0.000 2.237 245 W HA 0.427 5.086 4.660 -0.000 0.000 0.335 245 W C 1.186 177.787 176.519 0.136 0.000 1.230 245 W CA -0.738 56.669 57.345 0.105 0.000 1.253 245 W CB 0.616 30.107 29.460 0.050 0.000 1.129 245 W HN 0.398 nan 8.180 nan 0.000 0.590 246 L N 1.010 122.444 121.223 0.350 0.000 2.558 246 L HA 0.025 4.365 4.340 -0.000 0.000 0.225 246 L C 0.624 177.595 176.870 0.169 0.000 1.128 246 L CA 0.313 55.246 54.840 0.155 0.000 0.868 246 L CB -0.515 41.610 42.059 0.110 0.000 1.006 246 L HN 0.391 nan 8.230 nan 0.000 0.454 247 D N 1.817 122.345 120.400 0.213 0.000 2.325 247 D HA 0.082 4.722 4.640 -0.000 0.000 0.251 247 D C -1.447 174.946 176.300 0.155 0.000 1.196 247 D CA -2.162 51.917 54.000 0.131 0.000 0.866 247 D CB 1.658 42.461 40.800 0.004 0.000 1.101 247 D HN -0.076 nan 8.370 nan 0.000 0.476 248 P HA -0.132 nan 4.420 nan 0.000 0.222 248 P C 0.576 177.869 177.300 -0.013 0.000 1.147 248 P CA 0.968 64.061 63.100 -0.012 0.000 0.790 248 P CB 0.413 32.055 31.700 -0.097 0.000 0.780 249 K N -0.185 120.209 120.400 -0.010 0.000 2.365 249 K HA 0.038 4.358 4.320 -0.000 0.000 0.197 249 K C 2.022 178.597 176.600 -0.042 0.000 1.042 249 K CA 0.699 56.967 56.287 -0.031 0.000 0.987 249 K CB 0.101 32.572 32.500 -0.047 0.000 0.779 249 K HN 0.174 nan 8.250 nan 0.000 0.484 250 K N -0.181 120.195 120.400 -0.039 0.000 2.244 250 K HA 0.083 4.403 4.320 -0.000 0.000 0.200 250 K C 0.092 176.766 176.600 0.123 0.000 1.052 250 K CA 0.710 56.954 56.287 -0.072 0.000 0.980 250 K CB 0.895 33.179 32.500 -0.361 0.000 0.838 250 K HN -0.149 nan 8.250 nan 0.000 0.481 251 T N 1.765 116.434 114.554 0.193 0.000 2.985 251 T HA 0.131 4.481 4.350 -0.000 0.000 0.315 251 T C -0.639 174.158 174.700 0.163 0.000 1.001 251 T CA -0.687 61.558 62.100 0.241 0.000 1.016 251 T CB 1.524 70.602 68.868 0.350 0.000 0.993 251 T HN 0.183 nan 8.240 nan 0.000 0.454 252 S N 3.698 119.473 115.700 0.124 0.000 2.573 252 S HA 0.163 4.633 4.470 -0.000 0.000 0.277 252 S C -1.749 172.891 174.600 0.067 0.000 1.346 252 S CA -0.771 57.465 58.200 0.059 0.000 1.034 252 S CB 0.630 63.886 63.200 0.093 0.000 0.879 252 S HN 0.271 nan 8.310 nan 0.000 0.528 253 P HA -0.102 nan 4.420 nan 0.000 0.216 253 P C 1.117 178.575 177.300 0.263 0.000 1.150 253 P CA 1.019 64.064 63.100 -0.092 0.000 0.837 253 P CB -0.141 31.436 31.700 -0.205 0.000 0.786 254 Y N 1.238 121.606 120.300 0.113 0.000 2.145 254 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 254 Y C 2.410 178.456 175.900 0.243 0.000 1.145 254 Y CA 1.857 60.051 58.100 0.156 0.000 1.148 254 Y CB -0.466 38.040 38.460 0.077 0.000 0.981 254 Y HN -0.215 nan 8.280 nan 0.000 0.507 255 K N -0.868 119.801 120.400 0.448 0.000 2.148 255 K HA -0.203 4.117 4.320 -0.000 0.000 0.204 255 K C 2.052 178.848 176.600 0.326 0.000 1.050 255 K CA 1.431 57.929 56.287 0.352 0.000 0.942 255 K CB -0.562 32.104 32.500 0.277 0.000 0.724 255 K HN 0.356 nan 8.250 nan 0.000 0.446 256 F N 0.281 120.372 119.950 0.235 0.000 2.113 256 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 256 F C 2.029 178.065 175.800 0.393 0.000 1.103 256 F CA 1.439 59.611 58.000 0.288 0.000 1.248 256 F CB -0.443 38.802 39.000 0.409 0.000 0.999 256 F HN 0.094 nan 8.300 nan 0.000 0.475 257 Y N 0.892 121.430 120.300 0.397 0.000 2.224 257 Y HA -0.246 4.304 4.550 -0.000 0.000 0.289 257 Y C 2.461 178.425 175.900 0.106 0.000 1.146 257 Y CA 1.852 60.110 58.100 0.263 0.000 1.182 257 Y CB -0.442 38.088 38.460 0.118 0.000 0.983 257 Y HN 0.074 nan 8.280 nan 0.000 0.524 258 Q N -0.552 119.360 119.800 0.188 0.000 2.124 258 Q HA -0.214 4.125 4.340 -0.000 0.000 0.202 258 Q C 2.249 178.225 176.000 -0.039 0.000 0.977 258 Q CA 1.748 57.590 55.803 0.066 0.000 0.850 258 Q CB -0.941 27.854 28.738 0.095 0.000 0.901 258 Q HN 0.664 nan 8.270 nan 0.000 0.429 259 F N -0.467 119.352 119.950 -0.219 0.000 2.126 259 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 259 F C 1.606 177.095 175.800 -0.519 0.000 1.096 259 F CA 1.427 59.164 58.000 -0.439 0.000 1.255 259 F CB -0.310 38.270 39.000 -0.701 0.000 0.997 259 F HN 0.027 nan 8.300 nan 0.000 0.479 260 W N 0.048 121.115 121.300 -0.389 0.000 2.418 260 W HA -0.089 4.571 4.660 -0.000 0.000 0.292 260 W C 2.256 178.536 176.519 -0.398 0.000 1.213 260 W CA 0.128 57.201 57.345 -0.453 0.000 1.283 260 W CB -0.274 28.971 29.460 -0.359 0.000 1.119 260 W HN -0.057 nan 8.180 nan 0.000 0.542 261 I N 0.838 121.302 120.570 -0.175 0.000 2.361 261 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 261 I C 1.790 177.823 176.117 -0.140 0.000 1.133 261 I CA 1.518 62.733 61.300 -0.142 0.000 1.413 261 I CB -1.391 36.557 38.000 -0.087 0.000 1.073 261 I HN 0.107 nan 8.210 nan 0.000 0.424 262 N N 0.604 119.172 118.700 -0.219 0.000 2.521 262 N HA -0.070 4.670 4.740 -0.000 0.000 0.188 262 N C 0.131 175.493 175.510 -0.246 0.000 1.146 262 N CA 0.204 53.122 53.050 -0.220 0.000 0.893 262 N CB -0.104 38.232 38.487 -0.251 0.000 0.975 262 N HN 0.147 nan 8.380 nan 0.000 0.451 263 T N 0.868 115.276 114.554 -0.245 0.000 2.908 263 T HA 0.238 4.588 4.350 -0.000 0.000 0.301 263 T C 0.343 174.944 174.700 -0.165 0.000 1.019 263 T CA -0.002 61.989 62.100 -0.182 0.000 1.152 263 T CB 0.689 69.530 68.868 -0.044 0.000 0.966 263 T HN 0.320 nan 8.240 nan 0.000 0.540 264 A N 2.954 125.671 122.820 -0.173 0.000 2.425 264 A HA 0.206 4.526 4.320 -0.000 0.000 0.242 264 A C 1.380 178.858 177.584 -0.176 0.000 1.077 264 A CA -0.655 51.293 52.037 -0.149 0.000 0.781 264 A CB 0.152 19.075 19.000 -0.128 0.000 1.020 264 A HN 0.849 nan 8.150 nan 0.000 0.494 265 D N 1.659 121.991 120.400 -0.114 0.000 2.149 265 D HA -0.136 4.503 4.640 -0.000 0.000 0.198 265 D C 2.059 178.321 176.300 -0.063 0.000 0.990 265 D CA 1.928 55.881 54.000 -0.079 0.000 0.839 265 D CB -0.274 40.526 40.800 0.001 0.000 0.948 265 D HN 0.658 nan 8.370 nan 0.000 0.460 266 A N 0.577 123.348 122.820 -0.082 0.000 2.121 266 A HA -0.131 4.188 4.320 -0.000 0.000 0.218 266 A C 1.536 179.014 177.584 -0.176 0.000 1.154 266 A CA 1.282 53.273 52.037 -0.076 0.000 0.679 266 A CB 0.036 18.995 19.000 -0.068 0.000 0.795 266 A HN 0.043 nan 8.150 nan 0.000 0.458 267 D N -1.405 118.787 120.400 -0.346 0.000 2.380 267 D HA 0.027 4.667 4.640 -0.000 0.000 0.212 267 D C 1.867 177.692 176.300 -0.792 0.000 1.021 267 D CA 0.593 54.167 54.000 -0.710 0.000 0.884 267 D CB -0.223 39.890 40.800 -1.145 0.000 1.001 267 D HN 0.141 nan 8.370 nan 0.000 0.506 268 V N 0.950 120.531 119.914 -0.556 0.000 2.324 268 V HA -0.314 3.806 4.120 -0.000 0.000 0.250 268 V C 1.844 177.644 176.094 -0.489 0.000 1.060 268 V CA 1.830 63.837 62.300 -0.489 0.000 1.042 268 V CB -0.429 31.054 31.823 -0.567 0.000 0.650 268 V HN 0.130 nan 8.190 nan 0.000 0.450 269 Y N 0.268 120.487 120.300 -0.135 0.000 2.263 269 Y HA -0.057 4.493 4.550 -0.000 0.000 0.292 269 Y C 2.664 178.464 175.900 -0.167 0.000 1.130 269 Y CA 1.594 59.624 58.100 -0.115 0.000 1.179 269 Y CB -0.535 37.860 38.460 -0.109 0.000 0.998 269 Y HN 0.150 nan 8.280 nan 0.000 0.532 270 R N -1.006 119.403 120.500 -0.151 0.000 2.092 270 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 270 R C 1.857 177.891 176.300 -0.443 0.000 1.119 270 R CA 1.321 57.189 56.100 -0.388 0.000 0.970 270 R CB -0.401 29.672 30.300 -0.377 0.000 0.864 270 R HN 0.216 nan 8.270 nan 0.000 0.440 271 F N 0.902 120.672 119.950 -0.300 0.000 2.234 271 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 271 F C 2.076 177.892 175.800 0.026 0.000 1.087 271 F CA 0.703 58.717 58.000 0.024 0.000 1.340 271 F CB -0.742 38.391 39.000 0.222 0.000 1.031 271 F HN -0.019 nan 8.300 nan 0.000 0.500 272 L N -0.255 121.018 121.223 0.083 0.000 2.083 272 L HA -0.248 4.092 4.340 -0.000 0.000 0.209 272 L C 2.348 179.200 176.870 -0.031 0.000 1.083 272 L CA 1.409 56.254 54.840 0.008 0.000 0.752 272 L CB -0.513 41.534 42.059 -0.020 0.000 0.899 272 L HN 0.075 nan 8.230 nan 0.000 0.433 273 K N -0.485 119.848 120.400 -0.111 0.000 2.062 273 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 273 K C 2.042 178.602 176.600 -0.066 0.000 1.051 273 K CA 1.291 57.498 56.287 -0.133 0.000 0.941 273 K CB -0.178 32.198 32.500 -0.206 0.000 0.719 273 K HN 0.222 nan 8.250 nan 0.000 0.440 274 F N -0.531 119.318 119.950 -0.169 0.000 2.163 274 F HA -0.072 4.455 4.527 -0.000 0.000 0.297 274 F C 1.501 176.906 175.800 -0.659 0.000 1.094 274 F CA 0.400 58.118 58.000 -0.471 0.000 1.290 274 F CB 0.045 38.604 39.000 -0.736 0.000 1.017 274 F HN -0.063 nan 8.300 nan 0.000 0.483 275 F N -0.127 119.831 119.950 0.013 0.000 2.678 275 F HA 0.134 4.661 4.527 -0.000 0.000 0.305 275 F C 0.946 176.654 175.800 -0.154 0.000 1.090 275 F CA -0.099 57.841 58.000 -0.100 0.000 1.272 275 F CB -0.107 38.761 39.000 -0.220 0.000 1.060 275 F HN -0.229 nan 8.300 nan 0.000 0.576 276 T N -4.365 110.154 114.554 -0.059 0.000 2.864 276 T HA 0.416 4.766 4.350 -0.000 0.000 0.289 276 T C -0.129 174.429 174.700 -0.236 0.000 1.082 276 T CA -0.453 61.622 62.100 -0.043 0.000 1.009 276 T CB 1.163 70.036 68.868 0.009 0.000 1.234 276 T HN -0.084 nan 8.240 nan 0.000 0.526 277 F N 0.204 120.167 119.950 0.023 0.000 2.639 277 F HA 0.458 4.985 4.527 -0.000 0.000 0.302 277 F C 0.976 176.780 175.800 0.007 0.000 1.097 277 F CA -0.793 57.218 58.000 0.017 0.000 1.294 277 F CB 0.024 39.037 39.000 0.021 0.000 1.027 277 F HN 0.220 nan 8.300 nan 0.000 0.550 278 M N 0.752 120.412 119.600 0.101 0.000 2.245 278 M HA 0.086 4.566 4.480 -0.000 0.000 0.344 278 M C 0.951 177.274 176.300 0.038 0.000 1.170 278 M CA -0.138 55.201 55.300 0.065 0.000 1.135 278 M CB 0.590 33.212 32.600 0.037 0.000 1.574 278 M HN 0.202 nan 8.290 nan 0.000 0.452 279 S N 1.919 117.642 115.700 0.038 0.000 2.576 279 S HA 0.074 4.544 4.470 -0.000 0.000 0.272 279 S C 0.914 175.518 174.600 0.007 0.000 1.352 279 S CA -0.685 57.528 58.200 0.021 0.000 1.021 279 S CB 0.619 63.832 63.200 0.021 0.000 0.887 279 S HN 0.635 nan 8.310 nan 0.000 0.542 280 I N 1.723 122.291 120.570 -0.003 0.000 2.286 280 I HA -0.100 4.070 4.170 -0.000 0.000 0.248 280 I C 2.256 178.370 176.117 -0.006 0.000 1.115 280 I CA 1.538 62.832 61.300 -0.010 0.000 1.392 280 I CB -0.772 37.219 38.000 -0.016 0.000 1.065 280 I HN 0.782 nan 8.210 nan 0.000 0.418 281 E N -0.031 120.167 120.200 -0.003 0.000 2.058 281 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 281 E C 2.147 178.748 176.600 0.003 0.000 0.997 281 E CA 1.559 57.957 56.400 -0.003 0.000 0.801 281 E CB -0.352 29.348 29.700 -0.001 0.000 0.746 281 E HN 0.558 nan 8.360 nan 0.000 0.450 282 E N 0.281 120.488 120.200 0.011 0.000 2.110 282 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 282 E C 1.952 178.568 176.600 0.028 0.000 0.988 282 E CA 0.908 57.319 56.400 0.020 0.000 0.804 282 E CB -0.077 29.638 29.700 0.025 0.000 0.745 282 E HN 0.252 nan 8.360 nan 0.000 0.458 283 I N 1.257 121.844 120.570 0.028 0.000 2.252 283 I HA -0.254 3.915 4.170 -0.000 0.000 0.245 283 I C 2.048 178.190 176.117 0.041 0.000 1.102 283 I CA 0.704 62.035 61.300 0.053 0.000 1.385 283 I CB -0.344 37.680 38.000 0.040 0.000 1.064 283 I HN 0.151 nan 8.210 nan 0.000 0.414 284 N N 1.269 119.968 118.700 -0.002 0.000 2.166 284 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 284 N C 1.894 177.375 175.510 -0.049 0.000 1.019 284 N CA 1.601 54.626 53.050 -0.043 0.000 0.856 284 N CB -0.362 38.100 38.487 -0.042 0.000 0.993 284 N HN 0.339 nan 8.380 nan 0.000 0.426 285 A N 0.849 123.658 122.820 -0.019 0.000 1.969 285 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 285 A C 2.188 179.769 177.584 -0.005 0.000 1.169 285 A CA 0.812 52.840 52.037 -0.015 0.000 0.635 285 A CB -0.540 18.460 19.000 -0.000 0.000 0.810 285 A HN 0.230 nan 8.150 nan 0.000 0.445 286 L N 0.084 121.323 121.223 0.027 0.000 2.093 286 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 286 L C 2.154 179.060 176.870 0.061 0.000 1.085 286 L CA 2.558 57.443 54.840 0.076 0.000 0.755 286 L CB -0.616 41.522 42.059 0.132 0.000 0.904 286 L HN 0.591 nan 8.230 nan 0.000 0.435 287 E N -0.756 119.398 120.200 -0.076 0.000 2.077 287 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 287 E C 2.040 178.466 176.600 -0.291 0.000 0.989 287 E CA 1.192 57.299 56.400 -0.488 0.000 0.800 287 E CB -0.012 29.232 29.700 -0.760 0.000 0.746 287 E HN 0.539 nan 8.360 nan 0.000 0.452 288 E N 1.163 121.262 120.200 -0.168 0.000 2.051 288 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 288 E C 1.857 178.418 176.600 -0.065 0.000 0.991 288 E CA 1.702 58.036 56.400 -0.110 0.000 0.799 288 E CB -0.211 29.444 29.700 -0.075 0.000 0.748 288 E HN 0.364 nan 8.360 nan 0.000 0.449 289 E N -0.135 120.045 120.200 -0.033 0.000 2.097 289 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 289 E C 1.200 177.805 176.600 0.008 0.000 1.000 289 E CA 1.653 58.052 56.400 -0.002 0.000 0.804 289 E CB -0.137 29.576 29.700 0.022 0.000 0.740 289 E HN 0.272 nan 8.360 nan 0.000 0.454 290 D N 0.160 120.573 120.400 0.021 0.000 2.219 290 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 290 D C 1.732 178.037 176.300 0.009 0.000 0.970 290 D CA 0.686 54.715 54.000 0.048 0.000 0.851 290 D CB -0.069 40.819 40.800 0.146 0.000 0.943 290 D HN 0.157 nan 8.370 nan 0.000 0.488 291 K N 0.210 120.586 120.400 -0.039 0.000 2.097 291 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 291 K C 1.247 177.830 176.600 -0.028 0.000 1.050 291 K CA 0.724 56.981 56.287 -0.049 0.000 0.938 291 K CB 0.230 32.679 32.500 -0.085 0.000 0.718 291 K HN 0.037 nan 8.250 nan 0.000 0.442 292 N N 0.412 119.098 118.700 -0.024 0.000 2.325 292 N HA -0.044 4.696 4.740 -0.000 0.000 0.182 292 N C 0.375 175.881 175.510 -0.007 0.000 1.088 292 N CA 0.191 53.231 53.050 -0.016 0.000 0.879 292 N CB 0.563 39.040 38.487 -0.018 0.000 0.983 292 N HN 0.108 nan 8.380 nan 0.000 0.471 293 S N -0.797 114.903 115.700 0.000 0.000 2.632 293 S HA 0.514 4.984 4.470 -0.000 0.000 0.271 293 S C 0.943 175.546 174.600 0.004 0.000 1.260 293 S CA -0.499 57.704 58.200 0.005 0.000 1.010 293 S CB 1.796 65.004 63.200 0.013 0.000 0.965 293 S HN 0.122 nan 8.310 nan 0.000 0.534 294 G N 1.184 109.986 108.800 0.003 0.000 3.959 294 G HA2 0.337 4.296 3.960 -0.000 0.000 0.298 294 G HA3 0.337 4.296 3.960 -0.000 0.000 0.298 294 G C -0.158 174.745 174.900 0.004 0.000 1.211 294 G CA -0.654 44.447 45.100 0.002 0.000 1.001 294 G HN 0.608 nan 8.290 nan 0.000 0.561 295 K N -0.111 120.294 120.400 0.008 0.000 2.306 295 K HA 0.708 5.028 4.320 -0.000 0.000 0.236 295 K C 0.141 176.748 176.600 0.012 0.000 1.013 295 K CA -0.863 55.429 56.287 0.007 0.000 0.857 295 K CB 2.076 34.581 32.500 0.008 0.000 1.214 295 K HN 0.104 nan 8.250 nan 0.000 0.449 296 A N 2.569 125.394 122.820 0.008 0.000 2.531 296 A HA 0.169 4.489 4.320 -0.000 0.000 0.236 296 A C -2.007 175.593 177.584 0.026 0.000 1.062 296 A CA -0.765 51.279 52.037 0.011 0.000 0.760 296 A CB -0.746 18.255 19.000 0.001 0.000 0.995 296 A HN 0.420 nan 8.150 nan 0.000 0.501 297 P HA 0.078 nan 4.420 nan 0.000 0.268 297 P C 0.107 177.445 177.300 0.064 0.000 1.204 297 P CA -0.021 63.119 63.100 0.068 0.000 0.768 297 P CB 0.549 32.296 31.700 0.078 0.000 0.842 298 R N 2.015 122.570 120.500 0.092 0.000 2.334 298 R HA 0.288 4.628 4.340 -0.000 0.000 0.216 298 R C 1.494 177.871 176.300 0.129 0.000 0.905 298 R CA 0.256 56.430 56.100 0.123 0.000 1.064 298 R CB -0.523 29.860 30.300 0.138 0.000 1.046 298 R HN 0.316 nan 8.270 nan 0.000 0.508 299 A N 1.600 124.456 122.820 0.059 0.000 1.908 299 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 299 A C 1.922 179.456 177.584 -0.083 0.000 1.181 299 A CA 1.405 53.414 52.037 -0.047 0.000 0.627 299 A CB -0.323 18.508 19.000 -0.282 0.000 0.818 299 A HN 0.367 nan 8.150 nan 0.000 0.445 300 Q N -1.666 118.094 119.800 -0.066 0.000 2.096 300 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 300 Q C 1.915 177.904 176.000 -0.019 0.000 0.982 300 Q CA 2.060 57.828 55.803 -0.057 0.000 0.850 300 Q CB -0.602 28.107 28.738 -0.048 0.000 0.901 300 Q HN 0.881 nan 8.270 nan 0.000 0.422 301 Y N -0.201 120.058 120.300 -0.068 0.000 2.181 301 Y HA -0.224 4.326 4.550 -0.000 0.000 0.288 301 Y C 1.866 177.749 175.900 -0.027 0.000 1.146 301 Y CA 1.131 59.211 58.100 -0.033 0.000 1.164 301 Y CB -0.046 38.434 38.460 0.034 0.000 0.982 301 Y HN -0.085 nan 8.280 nan 0.000 0.515 302 V N 0.603 120.425 119.914 -0.154 0.000 2.295 302 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 302 V C 2.373 178.333 176.094 -0.223 0.000 1.049 302 V CA 1.862 64.021 62.300 -0.235 0.000 1.024 302 V CB -1.003 30.780 31.823 -0.066 0.000 0.648 302 V HN 0.518 nan 8.190 nan 0.000 0.447 303 L N 0.921 122.035 121.223 -0.181 0.000 1.989 303 L HA -0.136 4.203 4.340 -0.000 0.000 0.211 303 L C 2.492 179.158 176.870 -0.340 0.000 1.071 303 L CA 2.514 57.218 54.840 -0.226 0.000 0.749 303 L CB -1.062 40.908 42.059 -0.150 0.000 0.890 303 L HN 0.231 nan 8.230 nan 0.000 0.431 304 A N -0.910 121.722 122.820 -0.312 0.000 1.908 304 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 304 A C 2.346 179.761 177.584 -0.282 0.000 1.181 304 A CA 2.019 53.797 52.037 -0.431 0.000 0.627 304 A CB -0.833 17.622 19.000 -0.908 0.000 0.818 304 A HN 0.665 nan 8.150 nan 0.000 0.445 305 E N -0.815 119.262 120.200 -0.206 0.000 2.051 305 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 305 E C 2.170 178.759 176.600 -0.019 0.000 0.991 305 E CA 1.219 57.611 56.400 -0.013 0.000 0.799 305 E CB -0.147 29.404 29.700 -0.249 0.000 0.748 305 E HN 0.631 nan 8.360 nan 0.000 0.449 306 Q N 0.139 119.879 119.800 -0.101 0.000 2.020 306 Q HA -0.127 4.212 4.340 -0.000 0.000 0.202 306 Q C 2.468 178.456 176.000 -0.021 0.000 0.982 306 Q CA 1.530 57.303 55.803 -0.050 0.000 0.838 306 Q CB -0.306 28.393 28.738 -0.065 0.000 0.899 306 Q HN 0.289 nan 8.270 nan 0.000 0.423 307 V N 0.760 120.581 119.914 -0.156 0.000 2.427 307 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 307 V C 2.311 178.540 176.094 0.226 0.000 1.051 307 V CA 1.949 64.187 62.300 -0.104 0.000 1.048 307 V CB -0.995 30.383 31.823 -0.741 0.000 0.666 307 V HN 0.352 nan 8.190 nan 0.000 0.456 308 T N -0.263 114.468 114.554 0.295 0.000 2.788 308 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 308 T C 2.058 176.921 174.700 0.271 0.000 1.044 308 T CA 1.783 64.194 62.100 0.518 0.000 1.139 308 T CB -0.231 69.011 68.868 0.623 0.000 0.867 308 T HN 0.414 nan 8.240 nan 0.000 0.454 309 R N 0.530 121.132 120.500 0.170 0.000 2.075 309 R HA 0.043 4.383 4.340 -0.000 0.000 0.232 309 R C 2.399 178.714 176.300 0.026 0.000 1.126 309 R CA 1.012 57.165 56.100 0.088 0.000 0.963 309 R CB -0.422 29.913 30.300 0.058 0.000 0.858 309 R HN 0.349 nan 8.270 nan 0.000 0.435 310 L N 0.278 121.534 121.223 0.055 0.000 2.042 310 L HA -0.191 4.148 4.340 -0.000 0.000 0.210 310 L C 2.315 179.113 176.870 -0.121 0.000 1.076 310 L CA 1.200 56.060 54.840 0.033 0.000 0.749 310 L CB -0.198 41.986 42.059 0.208 0.000 0.893 310 L HN 0.126 nan 8.230 nan 0.000 0.432 311 V N -1.954 117.910 119.914 -0.083 0.000 2.599 311 V HA -0.135 3.985 4.120 -0.000 0.000 0.245 311 V C 1.518 177.240 176.094 -0.620 0.000 1.046 311 V CA 1.177 63.270 62.300 -0.344 0.000 1.065 311 V CB -0.380 31.159 31.823 -0.474 0.000 0.703 311 V HN 0.456 nan 8.190 nan 0.000 0.464 312 H N -0.682 118.308 119.070 -0.135 0.000 3.078 312 H HA 0.441 4.997 4.556 -0.000 0.000 0.263 312 H C 1.187 176.469 175.328 -0.076 0.000 1.177 312 H CA 0.556 56.536 56.048 -0.113 0.000 1.128 312 H CB 0.560 30.273 29.762 -0.081 0.000 1.623 312 H HN 0.428 nan 8.280 nan 0.000 0.592 313 G N 1.626 110.421 108.800 -0.007 0.000 2.806 313 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.236 313 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.236 313 G C 0.956 175.874 174.900 0.031 0.000 1.387 313 G CA 0.121 45.213 45.100 -0.013 0.000 0.884 313 G HN 0.252 nan 8.290 nan 0.000 0.560 314 E N 0.352 120.560 120.200 0.013 0.000 2.130 314 E HA -0.146 4.203 4.350 -0.000 0.000 0.196 314 E C 2.490 179.106 176.600 0.027 0.000 0.998 314 E CA 1.940 58.353 56.400 0.021 0.000 0.806 314 E CB -0.211 29.494 29.700 0.008 0.000 0.738 314 E HN 0.769 nan 8.360 nan 0.000 0.459 315 E N -0.506 119.707 120.200 0.021 0.000 2.077 315 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 315 E C 2.153 178.771 176.600 0.030 0.000 0.989 315 E CA 0.957 57.369 56.400 0.019 0.000 0.800 315 E CB -0.251 29.455 29.700 0.010 0.000 0.746 315 E HN 0.296 nan 8.360 nan 0.000 0.452 316 G N 1.588 110.421 108.800 0.056 0.000 2.402 316 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 316 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 316 G C 1.565 176.517 174.900 0.086 0.000 1.162 316 G CA 0.450 45.592 45.100 0.071 0.000 0.777 316 G HN 0.128 nan 8.290 nan 0.000 0.539 317 L N 0.117 121.399 121.223 0.098 0.000 2.042 317 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 317 L C 2.641 179.509 176.870 -0.003 0.000 1.076 317 L CA 1.906 56.792 54.840 0.076 0.000 0.749 317 L CB -0.455 41.653 42.059 0.081 0.000 0.893 317 L HN 0.138 nan 8.230 nan 0.000 0.432 318 Q N -0.574 119.233 119.800 0.012 0.000 2.123 318 Q HA -0.028 4.312 4.340 -0.000 0.000 0.199 318 Q C 2.178 178.183 176.000 0.008 0.000 0.966 318 Q CA 1.475 57.279 55.803 0.001 0.000 0.845 318 Q CB -0.242 28.503 28.738 0.011 0.000 0.907 318 Q HN 0.648 nan 8.270 nan 0.000 0.439 319 A N 0.239 123.075 122.820 0.026 0.000 2.121 319 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 319 A C 2.080 179.738 177.584 0.123 0.000 1.154 319 A CA 1.369 53.440 52.037 0.056 0.000 0.679 319 A CB -0.371 18.653 19.000 0.039 0.000 0.795 319 A HN 0.337 nan 8.150 nan 0.000 0.458 320 A N -0.761 122.078 122.820 0.033 0.000 2.168 320 A HA 0.035 4.355 4.320 -0.000 0.000 0.215 320 A C 1.418 178.891 177.584 -0.184 0.000 1.152 320 A CA 0.977 52.953 52.037 -0.103 0.000 0.716 320 A CB -0.025 18.761 19.000 -0.356 0.000 0.794 320 A HN 0.239 nan 8.150 nan 0.000 0.465 321 K N 0.279 120.651 120.400 -0.045 0.000 2.514 321 K HA 0.176 4.496 4.320 -0.000 0.000 0.207 321 K C 0.223 176.891 176.600 0.114 0.000 1.035 321 K CA 0.046 56.332 56.287 -0.002 0.000 1.113 321 K CB 0.084 32.553 32.500 -0.051 0.000 0.846 321 K HN 0.829 nan 8.250 nan 0.000 0.491 322 R N 0.000 120.616 120.500 0.193 0.000 2.786 322 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 322 R CA 0.000 56.161 56.100 0.101 0.000 0.921 322 R CB 0.000 30.329 30.300 0.048 0.000 0.687 322 R HN 0.000 nan 8.270 nan 0.000 0.535