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 1fbh_1_B DATA FIRST_RESID 6 DATA SEQUENCE FDTNIVTLTR FVMEQGRKAR GTGEMTQLLN SLCTAVKAIS TAVRKAGIAH DATA SEQUENCE XXXXXXXXXX XXDQVKKLDV LSNDLVINVL KSSFATCVLV TEEDKNAIIV DATA SEQUENCE EPEKRGKYVV CFDPLDGSSN IDCLVSIGTI FGIYRKNSTD EPSEKDALQP DATA SEQUENCE GRNLVAAGYA LYGSATMLVL AMVNGVNCFM LDPAIGEFIL VDRNVKIKKK DATA SEQUENCE GSIYSINEGY AKEFDPAITE YIQRKKFPPD NSAPYGARYV GSMVADVHRT DATA SEQUENCE LVYGGIFMYP ANKKSPKGKL RLLYECNPMA YVMEKAGGLA TTGKEAVLDI DATA SEQUENCE VPTDIHQRAP IILGSPEDVT ELLEIYQKHA 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.804 175.800 0.006 0.000 0.967 6 F CA 0.000 58.002 58.000 0.003 0.000 1.383 6 F CB 0.000 39.002 39.000 0.003 0.000 1.145 7 D N 0.757 121.266 120.400 0.182 0.000 2.350 7 D HA -0.016 nan 4.640 nan 0.000 0.249 7 D C 0.330 176.734 176.300 0.174 0.000 1.119 7 D CA -0.090 53.964 54.000 0.090 0.000 0.886 7 D CB 0.978 41.832 40.800 0.090 0.000 1.195 7 D HN 0.038 8.549 8.370 0.235 0.000 0.437 8 T N -0.455 114.141 114.554 0.070 0.000 3.206 8 T HA 0.046 nan 4.350 nan 0.000 0.253 8 T C -0.281 174.481 174.700 0.102 0.000 1.042 8 T CA -0.851 61.324 62.100 0.126 0.000 0.931 8 T CB -0.306 68.572 68.868 0.018 0.000 1.029 8 T HN 0.138 8.372 8.240 -0.011 0.000 0.564 9 N N 0.089 118.843 118.700 0.090 0.000 2.732 9 N HA 0.072 nan 4.740 nan 0.000 0.235 9 N C -1.640 173.918 175.510 0.080 0.000 1.466 9 N CA 0.487 53.582 53.050 0.074 0.000 0.751 9 N CB 1.253 39.771 38.487 0.052 0.000 1.317 9 N HN -0.698 7.838 8.380 0.096 -0.098 0.525 10 I N -1.113 119.513 120.570 0.092 0.000 2.365 10 I HA 0.088 nan 4.170 nan 0.000 0.291 10 I C -0.318 175.862 176.117 0.106 0.000 1.004 10 I CA -0.541 60.816 61.300 0.094 0.000 1.311 10 I CB 1.043 39.098 38.000 0.092 0.000 1.401 10 I HN -0.512 7.755 8.210 0.095 0.000 0.491 11 V N 8.226 128.214 119.914 0.123 0.000 2.284 11 V HA 0.137 nan 4.120 nan 0.000 0.260 11 V C -0.051 176.170 176.094 0.211 0.000 1.084 11 V CA -0.902 61.499 62.300 0.169 0.000 0.894 11 V CB -1.588 30.345 31.823 0.183 0.000 1.119 11 V HN 0.529 8.785 8.190 0.110 0.000 0.484 12 T N 3.726 118.390 114.554 0.184 0.000 2.828 12 T HA 0.391 nan 4.350 nan 0.000 0.290 12 T C 0.714 175.530 174.700 0.193 0.000 1.019 12 T CA -0.897 61.311 62.100 0.180 0.000 1.031 12 T CB 1.718 70.653 68.868 0.111 0.000 1.001 12 T HN -0.394 7.936 8.240 0.149 0.000 0.531 13 L N 1.262 122.512 121.223 0.045 0.000 2.013 13 L HA -0.386 nan 4.340 nan 0.000 0.212 13 L C 1.078 177.899 176.870 -0.081 0.000 1.073 13 L CA 4.348 58.991 54.840 -0.329 0.000 0.753 13 L CB -0.177 41.482 42.059 -0.667 0.000 0.890 13 L HN 0.328 8.620 8.230 0.103 0.000 0.432 14 T N -0.550 113.982 114.554 -0.037 0.000 2.652 14 T HA -0.477 nan 4.350 nan 0.000 0.267 14 T C 2.050 176.775 174.700 0.041 0.000 1.039 14 T CA 4.608 66.703 62.100 -0.009 0.000 1.153 14 T CB -1.002 67.863 68.868 -0.004 0.000 0.863 14 T HN -0.017 8.197 8.240 -0.043 0.000 0.428 15 R N 1.918 122.465 120.500 0.078 0.000 2.091 15 R HA -0.375 nan 4.340 nan 0.000 0.238 15 R C 1.592 177.960 176.300 0.114 0.000 1.136 15 R CA 3.177 59.330 56.100 0.087 0.000 0.959 15 R CB -0.262 30.102 30.300 0.106 0.000 0.856 15 R HN -0.727 7.590 8.270 0.079 0.000 0.437 16 F N -0.196 119.795 119.950 0.068 0.000 2.046 16 F HA -0.421 nan 4.527 nan 0.000 0.297 16 F C 1.712 177.551 175.800 0.065 0.000 1.123 16 F CA 3.896 61.960 58.000 0.108 0.000 1.199 16 F CB 0.021 39.169 39.000 0.247 0.000 0.972 16 F HN -0.240 8.187 8.300 0.341 0.078 0.474 17 V N -0.132 119.828 119.914 0.077 0.000 2.282 17 V HA -0.630 nan 4.120 nan 0.000 0.249 17 V C 2.110 178.139 176.094 -0.109 0.000 1.057 17 V CA 4.844 67.127 62.300 -0.029 0.000 1.032 17 V CB -0.811 31.032 31.823 0.033 0.000 0.645 17 V HN 0.067 8.421 8.190 0.274 0.000 0.447 18 M N -1.561 118.002 119.600 -0.061 0.000 2.117 18 M HA -0.551 nan 4.480 nan 0.000 0.262 18 M C 2.153 178.402 176.300 -0.085 0.000 1.065 18 M CA 4.674 59.942 55.300 -0.054 0.000 1.114 18 M CB -0.238 32.350 32.600 -0.021 0.000 1.361 18 M HN 0.142 8.420 8.290 -0.020 0.000 0.408 19 E N -0.846 119.282 120.200 -0.119 0.000 2.150 19 E HA -0.377 nan 4.350 nan 0.000 0.193 19 E C 2.875 179.373 176.600 -0.170 0.000 0.985 19 E CA 3.080 59.406 56.400 -0.122 0.000 0.814 19 E CB -0.377 29.257 29.700 -0.111 0.000 0.752 19 E HN 0.114 8.333 8.360 -0.114 0.073 0.466 20 Q N -0.939 118.690 119.800 -0.284 0.000 2.187 20 Q HA -0.136 nan 4.340 nan 0.000 0.199 20 Q C 2.756 178.682 176.000 -0.123 0.000 0.957 20 Q CA 2.143 57.800 55.803 -0.243 0.000 0.857 20 Q CB -0.441 28.071 28.738 -0.376 0.000 0.929 20 Q HN -0.042 7.985 8.270 -0.382 0.013 0.453 21 G N -0.749 107.991 108.800 -0.100 0.000 2.394 21 G HA2 -0.306 nan 3.960 nan 0.000 0.215 21 G HA3 -0.306 nan 3.960 nan 0.000 0.215 21 G C 1.301 176.183 174.900 -0.030 0.000 1.165 21 G CA 1.322 46.396 45.100 -0.044 0.000 0.784 21 G HN 0.318 8.425 8.290 -0.126 0.108 0.535 22 R N 1.890 122.368 120.500 -0.037 0.000 2.081 22 R HA -0.225 nan 4.340 nan 0.000 0.235 22 R C 2.619 178.905 176.300 -0.023 0.000 1.131 22 R CA 2.455 58.540 56.100 -0.025 0.000 0.960 22 R CB -0.323 29.962 30.300 -0.026 0.000 0.856 22 R HN 0.237 8.476 8.270 -0.052 0.000 0.436 23 K N -0.224 120.155 120.400 -0.036 0.000 2.160 23 K HA -0.231 nan 4.320 nan 0.000 0.206 23 K C 0.501 177.092 176.600 -0.016 0.000 1.047 23 K CA 2.532 58.801 56.287 -0.029 0.000 0.930 23 K CB 0.041 32.514 32.500 -0.045 0.000 0.720 23 K HN -0.511 7.708 8.250 -0.052 0.000 0.450 24 A N -4.234 118.578 122.820 -0.013 0.000 2.470 24 A HA 0.199 nan 4.320 nan 0.000 0.251 24 A C -0.952 176.636 177.584 0.006 0.000 1.245 24 A CA -1.188 50.850 52.037 0.001 0.000 0.932 24 A CB 0.257 19.262 19.000 0.008 0.000 1.037 24 A HN -0.808 7.207 8.150 -0.021 0.123 0.522 25 R N -0.951 119.549 120.500 0.001 0.000 3.387 25 R HA -0.396 nan 4.340 nan 0.000 0.254 25 R C -0.276 176.031 176.300 0.013 0.000 1.006 25 R CA 0.744 56.847 56.100 0.005 0.000 0.677 25 R CB -1.803 28.499 30.300 0.004 0.000 1.063 25 R HN -0.240 7.820 8.270 -0.005 0.208 0.453 26 G N -2.704 106.107 108.800 0.017 0.000 2.454 26 G HA2 0.320 nan 3.960 nan 0.000 0.329 26 G HA3 0.320 nan 3.960 nan 0.000 0.329 26 G C -0.288 174.638 174.900 0.045 0.000 1.177 26 G CA -0.611 44.509 45.100 0.033 0.000 0.951 26 G HN -0.322 7.972 8.290 0.010 0.002 0.485 27 T N 3.040 117.634 114.554 0.066 0.000 11.627 27 T HA -0.510 nan 4.350 nan 0.000 0.419 27 T C 1.991 176.739 174.700 0.080 0.000 1.441 27 T CA 2.237 64.395 62.100 0.097 0.000 2.405 27 T CB -0.257 68.723 68.868 0.187 0.000 2.887 27 T HN 0.680 8.957 8.240 0.061 0.000 0.950 28 G N 2.165 111.003 108.800 0.063 0.000 4.148 28 G HA2 -0.550 nan 3.960 nan 0.000 0.221 28 G HA3 -0.550 nan 3.960 nan 0.000 0.221 28 G C 0.561 175.504 174.900 0.073 0.000 1.373 28 G CA 1.098 46.228 45.100 0.049 0.000 0.940 28 G HN 0.064 8.341 8.290 0.051 0.043 0.610 29 E N 3.049 123.319 120.200 0.116 0.000 2.136 29 E HA -0.463 nan 4.350 nan 0.000 0.202 29 E C 1.669 178.370 176.600 0.168 0.000 1.019 29 E CA 2.494 58.998 56.400 0.172 0.000 0.819 29 E CB -0.140 29.707 29.700 0.244 0.000 0.739 29 E HN -0.166 8.202 8.360 0.104 0.055 0.458 30 M N -0.891 118.798 119.600 0.148 0.000 2.108 30 M HA -0.327 nan 4.480 nan 0.000 0.261 30 M C 1.660 177.918 176.300 -0.069 0.000 1.066 30 M CA 3.143 58.407 55.300 -0.059 0.000 1.107 30 M CB -0.356 32.194 32.600 -0.084 0.000 1.356 30 M HN -0.454 7.954 8.290 0.215 0.011 0.406 31 T N 0.906 115.445 114.554 -0.024 0.000 2.788 31 T HA -0.309 nan 4.350 nan 0.000 0.268 31 T C 2.316 176.992 174.700 -0.041 0.000 1.044 31 T CA 4.743 66.820 62.100 -0.039 0.000 1.139 31 T CB -0.783 68.076 68.868 -0.015 0.000 0.867 31 T HN 0.028 8.153 8.240 0.010 0.121 0.454 32 Q N 1.595 121.391 119.800 -0.007 0.000 2.119 32 Q HA -0.234 nan 4.340 nan 0.000 0.201 32 Q C 2.095 178.069 176.000 -0.043 0.000 0.972 32 Q CA 3.087 58.890 55.803 0.000 0.000 0.847 32 Q CB -0.512 28.260 28.738 0.057 0.000 0.903 32 Q HN -0.588 7.602 8.270 0.019 0.092 0.433 33 L N 0.850 122.038 121.223 -0.058 0.000 1.961 33 L HA -0.372 nan 4.340 nan 0.000 0.210 33 L C 1.603 178.348 176.870 -0.208 0.000 1.072 33 L CA 3.510 58.276 54.840 -0.124 0.000 0.749 33 L CB 0.058 42.024 42.059 -0.155 0.000 0.889 33 L HN 0.138 8.280 8.230 -0.025 0.072 0.432 34 L N -2.980 118.102 121.223 -0.234 0.000 2.131 34 L HA -0.521 nan 4.340 nan 0.000 0.210 34 L C 2.217 178.932 176.870 -0.257 0.000 1.092 34 L CA 3.139 57.798 54.840 -0.302 0.000 0.759 34 L CB -0.674 41.221 42.059 -0.272 0.000 0.903 34 L HN 0.267 8.376 8.230 -0.201 0.000 0.435 35 N N -0.793 117.805 118.700 -0.171 0.000 2.120 35 N HA -0.341 nan 4.740 nan 0.000 0.188 35 N C 2.124 177.560 175.510 -0.124 0.000 1.024 35 N CA 3.358 56.333 53.050 -0.124 0.000 0.852 35 N CB -0.089 38.355 38.487 -0.072 0.000 1.003 35 N HN -0.012 8.283 8.380 -0.141 0.000 0.424 36 S N 1.258 116.877 115.700 -0.134 0.000 2.368 36 S HA -0.334 nan 4.470 nan 0.000 0.225 36 S C 1.998 176.489 174.600 -0.181 0.000 1.030 36 S CA 3.453 61.570 58.200 -0.137 0.000 0.999 36 S CB 0.032 63.148 63.200 -0.140 0.000 0.844 36 S HN -0.378 7.855 8.310 -0.128 0.000 0.459 37 L N 1.916 122.983 121.223 -0.260 0.000 2.046 37 L HA -0.278 nan 4.340 nan 0.000 0.208 37 L C 1.369 178.078 176.870 -0.267 0.000 1.077 37 L CA 3.090 57.726 54.840 -0.340 0.000 0.747 37 L CB -0.466 41.266 42.059 -0.545 0.000 0.896 37 L HN -0.147 7.920 8.230 -0.271 0.000 0.432 38 C N -1.607 117.544 119.300 -0.249 0.000 2.425 38 C HA -0.432 nan 4.460 nan 0.000 0.277 38 C C 2.003 177.005 174.990 0.021 0.000 1.280 38 C CA 4.581 63.509 59.018 -0.150 0.000 1.744 38 C CB -2.189 25.476 27.740 -0.125 0.000 1.989 38 C HN 0.294 8.362 8.230 -0.270 0.000 0.491 39 T N 1.413 115.954 114.554 -0.022 0.000 2.684 39 T HA -0.382 nan 4.350 nan 0.000 0.267 39 T C 1.504 176.201 174.700 -0.006 0.000 1.036 39 T CA 5.176 67.275 62.100 -0.002 0.000 1.148 39 T CB -0.555 68.293 68.868 -0.034 0.000 0.863 39 T HN -0.245 7.958 8.240 -0.061 0.000 0.436 40 A N 0.779 123.568 122.820 -0.051 0.000 1.883 40 A HA -0.244 nan 4.320 nan 0.000 0.217 40 A C 1.732 179.323 177.584 0.011 0.000 1.186 40 A CA 3.277 55.282 52.037 -0.054 0.000 0.624 40 A CB -0.848 18.079 19.000 -0.121 0.000 0.822 40 A HN -0.387 7.709 8.150 -0.089 0.000 0.444 41 V N -0.997 118.951 119.914 0.056 0.000 2.343 41 V HA -0.533 nan 4.120 nan 0.000 0.247 41 V C 2.321 178.578 176.094 0.271 0.000 1.051 41 V CA 4.670 67.100 62.300 0.217 0.000 1.036 41 V CB -1.135 30.795 31.823 0.178 0.000 0.654 41 V HN 0.242 8.426 8.190 -0.010 0.000 0.451 42 K N -1.076 119.455 120.400 0.218 0.000 2.097 42 K HA -0.326 nan 4.320 nan 0.000 0.205 42 K C 2.008 178.631 176.600 0.038 0.000 1.050 42 K CA 3.542 59.911 56.287 0.136 0.000 0.938 42 K CB -0.294 32.260 32.500 0.089 0.000 0.718 42 K HN -0.063 8.307 8.250 0.199 0.000 0.442 43 A N -0.125 122.703 122.820 0.013 0.000 1.930 43 A HA -0.187 nan 4.320 nan 0.000 0.217 43 A C 2.257 179.798 177.584 -0.072 0.000 1.175 43 A CA 3.054 55.074 52.037 -0.029 0.000 0.627 43 A CB -0.751 18.230 19.000 -0.032 0.000 0.815 43 A HN -0.093 8.074 8.150 0.028 0.000 0.443 44 I N -2.095 118.416 120.570 -0.099 0.000 2.353 44 I HA -0.483 nan 4.170 nan 0.000 0.248 44 I C 1.760 177.623 176.117 -0.423 0.000 1.119 44 I CA 3.861 65.016 61.300 -0.242 0.000 1.417 44 I CB -0.307 37.541 38.000 -0.255 0.000 1.078 44 I HN 0.202 8.388 8.210 -0.040 0.000 0.421 45 S N 0.660 116.155 115.700 -0.342 0.000 2.359 45 S HA -0.371 nan 4.470 nan 0.000 0.224 45 S C 2.274 176.793 174.600 -0.134 0.000 1.035 45 S CA 4.471 62.532 58.200 -0.231 0.000 1.018 45 S CB -0.098 63.162 63.200 0.101 0.000 0.876 45 S HN 0.053 8.283 8.310 -0.134 0.000 0.448 46 T N 3.117 117.620 114.554 -0.086 0.000 2.788 46 T HA -0.278 nan 4.350 nan 0.000 0.268 46 T C 1.654 176.308 174.700 -0.076 0.000 1.044 46 T CA 4.366 66.427 62.100 -0.065 0.000 1.139 46 T CB -0.518 68.321 68.868 -0.049 0.000 0.867 46 T HN -0.134 8.068 8.240 -0.064 0.000 0.454 47 A N 0.938 123.697 122.820 -0.101 0.000 1.873 47 A HA -0.150 nan 4.320 nan 0.000 0.215 47 A C 2.230 179.755 177.584 -0.099 0.000 1.186 47 A CA 2.946 54.927 52.037 -0.093 0.000 0.616 47 A CB -0.799 18.140 19.000 -0.102 0.000 0.823 47 A HN -0.409 7.660 8.150 -0.117 0.011 0.442 48 V N -0.427 119.398 119.914 -0.148 0.000 2.343 48 V HA -0.361 nan 4.120 nan 0.000 0.247 48 V C 2.513 178.570 176.094 -0.062 0.000 1.051 48 V CA 3.877 66.106 62.300 -0.118 0.000 1.036 48 V CB -0.748 30.962 31.823 -0.188 0.000 0.654 48 V HN 0.130 8.191 8.190 -0.216 0.000 0.451 49 R N -0.764 119.702 120.500 -0.056 0.000 2.152 49 R HA -0.247 nan 4.340 nan 0.000 0.232 49 R C 1.471 177.756 176.300 -0.025 0.000 1.117 49 R CA 2.694 58.777 56.100 -0.028 0.000 0.981 49 R CB 0.075 30.361 30.300 -0.023 0.000 0.870 49 R HN -0.100 8.123 8.270 -0.078 0.000 0.451 50 K N -2.785 117.596 120.400 -0.033 0.000 2.455 50 K HA 0.247 nan 4.320 nan 0.000 0.206 50 K C -0.220 176.365 176.600 -0.025 0.000 1.027 50 K CA -0.776 55.496 56.287 -0.026 0.000 1.113 50 K CB 0.202 32.686 32.500 -0.026 0.000 0.850 50 K HN -0.645 7.556 8.250 -0.044 0.023 0.503 51 A N 0.775 123.579 122.820 -0.028 0.000 1.927 51 A HA -0.253 nan 4.320 nan 0.000 0.220 51 A C 0.955 178.529 177.584 -0.016 0.000 1.185 51 A CA 3.061 55.083 52.037 -0.025 0.000 0.639 51 A CB -0.898 18.088 19.000 -0.023 0.000 0.820 51 A HN -0.084 7.855 8.150 -0.031 0.193 0.451 52 G N -4.318 104.475 108.800 -0.012 0.000 3.088 52 G HA2 -0.053 nan 3.960 nan 0.000 0.217 52 G HA3 -0.053 nan 3.960 nan 0.000 0.217 52 G C 0.116 175.011 174.900 -0.009 0.000 1.159 52 G CA -0.025 45.070 45.100 -0.008 0.000 0.760 52 G HN 0.048 8.313 8.290 -0.012 0.018 0.550 53 I N 0.581 121.144 120.570 -0.011 0.000 3.265 53 I HA -0.041 nan 4.170 nan 0.000 0.282 53 I C 0.507 176.617 176.117 -0.011 0.000 1.207 53 I CA 0.443 61.737 61.300 -0.010 0.000 1.449 53 I CB 0.731 38.724 38.000 -0.011 0.000 1.121 53 I HN -0.048 7.986 8.210 -0.013 0.168 0.442 54 A N -0.663 122.149 122.820 -0.013 0.000 2.401 54 A HA 0.075 nan 4.320 nan 0.000 0.259 54 A C -0.494 177.083 177.584 -0.011 0.000 1.103 54 A CA 1.015 53.044 52.037 -0.014 0.000 0.789 54 A CB -0.208 18.782 19.000 -0.017 0.000 1.035 54 A HN 0.047 8.188 8.150 -0.015 0.000 0.491 69 Q N 0.735 120.536 119.800 0.002 0.000 1.969 69 Q HA -0.132 nan 4.340 nan 0.000 0.198 69 Q C 2.098 178.103 176.000 0.009 0.000 0.978 69 Q CA 2.286 58.091 55.803 0.003 0.000 0.830 69 Q CB 0.178 28.919 28.738 0.005 0.000 0.896 69 Q HN 0.324 8.596 8.270 0.004 0.000 0.431 70 V N -1.685 118.237 119.914 0.014 0.000 2.236 70 V HA -0.421 nan 4.120 nan 0.000 0.255 70 V C 0.581 176.685 176.094 0.017 0.000 1.068 70 V CA 3.117 65.429 62.300 0.019 0.000 1.044 70 V CB -0.057 31.778 31.823 0.020 0.000 0.653 70 V HN -0.266 8.023 8.190 0.014 -0.091 0.448 71 K N -4.727 115.680 120.400 0.012 0.000 2.443 71 K HA 0.164 nan 4.320 nan 0.000 0.252 71 K C -1.115 175.488 176.600 0.005 0.000 0.933 71 K CA -0.880 55.413 56.287 0.009 0.000 0.792 71 K CB 1.589 34.094 32.500 0.008 0.000 1.185 71 K HN -0.853 7.590 8.250 0.011 -0.187 0.425 72 K N 4.551 124.954 120.400 0.003 0.000 4.751 72 K HA -0.258 nan 4.320 nan 0.000 0.434 72 K C -0.389 176.210 176.600 -0.002 0.000 0.604 72 K CA 1.766 58.053 56.287 0.000 0.000 1.899 72 K CB -0.628 31.871 32.500 -0.002 0.000 0.488 72 K HN 0.649 9.201 8.250 0.005 -0.299 0.492 73 L N 1.114 122.334 121.223 -0.004 0.000 2.127 73 L HA -0.304 nan 4.340 nan 0.000 0.211 73 L C 0.637 177.505 176.870 -0.005 0.000 1.089 73 L CA 3.305 58.139 54.840 -0.011 0.000 0.757 73 L CB -0.229 41.819 42.059 -0.018 0.000 0.899 73 L HN -0.146 8.082 8.230 -0.003 0.000 0.434 74 D N -1.658 118.746 120.400 0.007 0.000 2.178 74 D HA -0.283 nan 4.640 nan 0.000 0.202 74 D C 2.159 178.473 176.300 0.023 0.000 0.974 74 D CA 2.811 56.823 54.000 0.021 0.000 0.841 74 D CB -1.095 39.721 40.800 0.027 0.000 0.953 74 D HN -0.205 8.171 8.370 0.008 -0.001 0.478 75 V N 1.051 120.973 119.914 0.013 0.000 2.307 75 V HA -0.324 nan 4.120 nan 0.000 0.245 75 V C 1.914 178.015 176.094 0.013 0.000 1.045 75 V CA 3.701 66.009 62.300 0.013 0.000 1.024 75 V CB -0.560 31.267 31.823 0.005 0.000 0.651 75 V HN -0.394 7.654 8.190 0.008 0.146 0.449 76 L N -1.821 119.404 121.223 0.003 0.000 2.083 76 L HA -0.520 nan 4.340 nan 0.000 0.209 76 L C 2.175 179.042 176.870 -0.004 0.000 1.083 76 L CA 3.737 58.574 54.840 -0.004 0.000 0.752 76 L CB -0.783 41.268 42.059 -0.013 0.000 0.899 76 L HN 0.124 8.354 8.230 0.000 0.000 0.433 77 S N -0.855 114.845 115.700 0.000 0.000 2.368 77 S HA -0.409 nan 4.470 nan 0.000 0.225 77 S C 1.814 176.429 174.600 0.027 0.000 1.030 77 S CA 4.234 62.435 58.200 0.003 0.000 0.999 77 S CB -0.636 62.574 63.200 0.017 0.000 0.844 77 S HN 0.251 8.561 8.310 0.001 0.000 0.459 78 N N 1.143 119.882 118.700 0.064 0.000 2.069 78 N HA -0.308 nan 4.740 nan 0.000 0.191 78 N C 1.704 177.267 175.510 0.090 0.000 1.031 78 N CA 3.270 56.397 53.050 0.128 0.000 0.852 78 N CB 0.020 38.568 38.487 0.101 0.000 1.018 78 N HN -0.287 8.042 8.380 0.051 0.081 0.423 79 D N 0.145 120.570 120.400 0.041 0.000 2.117 79 D HA -0.260 nan 4.640 nan 0.000 0.197 79 D C 2.448 178.743 176.300 -0.008 0.000 0.987 79 D CA 3.399 57.411 54.000 0.020 0.000 0.829 79 D CB -0.286 40.517 40.800 0.006 0.000 0.961 79 D HN -0.084 8.306 8.370 0.032 0.000 0.460 80 L N 0.209 121.417 121.223 -0.025 0.000 2.017 80 L HA -0.271 nan 4.340 nan 0.000 0.208 80 L C 1.652 178.465 176.870 -0.095 0.000 1.073 80 L CA 3.423 58.231 54.840 -0.053 0.000 0.745 80 L CB -0.066 41.963 42.059 -0.050 0.000 0.894 80 L HN -0.287 7.934 8.230 -0.015 0.000 0.432 81 V N -0.303 119.529 119.914 -0.136 0.000 2.343 81 V HA -0.508 nan 4.120 nan 0.000 0.247 81 V C 2.214 178.137 176.094 -0.284 0.000 1.051 81 V CA 4.632 66.752 62.300 -0.300 0.000 1.036 81 V CB -0.912 30.577 31.823 -0.557 0.000 0.654 81 V HN -0.068 8.067 8.190 -0.092 0.000 0.451 82 I N -0.368 120.139 120.570 -0.105 0.000 2.142 82 I HA -0.678 nan 4.170 nan 0.000 0.240 82 I C 1.550 177.636 176.117 -0.052 0.000 1.078 82 I CA 4.553 65.855 61.300 0.004 0.000 1.343 82 I CB -0.451 37.612 38.000 0.104 0.000 1.046 82 I HN -0.074 8.115 8.210 -0.034 0.000 0.405 83 N N -0.139 118.526 118.700 -0.058 0.000 2.104 83 N HA -0.285 nan 4.740 nan 0.000 0.190 83 N C 2.559 178.004 175.510 -0.108 0.000 1.024 83 N CA 3.503 56.509 53.050 -0.073 0.000 0.853 83 N CB 0.016 38.467 38.487 -0.061 0.000 1.008 83 N HN -0.252 8.101 8.380 -0.045 0.000 0.424 84 V N -3.107 116.733 119.914 -0.124 0.000 2.548 84 V HA -0.201 nan 4.120 nan 0.000 0.249 84 V C 1.756 177.752 176.094 -0.163 0.000 1.055 84 V CA 3.328 65.543 62.300 -0.141 0.000 1.065 84 V CB -0.951 30.788 31.823 -0.141 0.000 0.681 84 V HN -0.153 7.964 8.190 -0.123 0.000 0.462 85 L N -0.510 120.611 121.223 -0.170 0.000 2.056 85 L HA -0.392 nan 4.340 nan 0.000 0.207 85 L C 2.745 179.539 176.870 -0.128 0.000 1.078 85 L CA 2.995 57.744 54.840 -0.151 0.000 0.749 85 L CB -0.641 41.329 42.059 -0.149 0.000 0.901 85 L HN -0.216 7.905 8.230 -0.181 0.000 0.433 86 K N -0.133 120.195 120.400 -0.120 0.000 2.063 86 K HA -0.366 nan 4.320 nan 0.000 0.208 86 K C 2.654 179.077 176.600 -0.295 0.000 1.048 86 K CA 3.483 59.683 56.287 -0.145 0.000 0.928 86 K CB -0.172 32.262 32.500 -0.110 0.000 0.713 86 K HN 0.187 8.375 8.250 -0.103 0.000 0.442 87 S N -1.289 114.222 115.700 -0.316 0.000 2.607 87 S HA -0.030 nan 4.470 nan 0.000 0.224 87 S C 0.765 175.053 174.600 -0.519 0.000 0.969 87 S CA 2.277 60.178 58.200 -0.499 0.000 0.927 87 S CB -0.513 62.514 63.200 -0.288 0.000 0.772 87 S HN -0.250 7.926 8.310 -0.225 0.000 0.533 88 S N 1.271 116.786 115.700 -0.308 0.000 2.562 88 S HA -0.072 nan 4.470 nan 0.000 0.221 88 S C 0.032 174.636 174.600 0.007 0.000 0.975 88 S CA 0.839 58.964 58.200 -0.126 0.000 0.918 88 S CB 0.308 63.464 63.200 -0.073 0.000 0.772 88 S HN -0.601 7.392 8.310 -0.249 0.167 0.531 89 F N -2.227 117.727 119.950 0.007 0.000 3.100 89 F HA -0.375 nan 4.527 nan 0.000 0.283 89 F C -0.795 175.024 175.800 0.031 0.000 0.900 89 F CA 1.065 59.073 58.000 0.014 0.000 1.010 89 F CB -2.653 36.350 39.000 0.006 0.000 1.029 89 F HN -0.619 7.329 8.300 -0.505 0.049 0.637 90 A N -5.395 117.515 122.820 0.148 0.000 2.551 90 A HA 0.275 nan 4.320 nan 0.000 0.252 90 A C -1.541 176.168 177.584 0.209 0.000 1.199 90 A CA -0.164 51.988 52.037 0.191 0.000 0.972 90 A CB 2.240 21.370 19.000 0.217 0.000 1.153 90 A HN -0.312 7.875 8.150 0.071 0.005 0.559 91 T N -5.531 109.098 114.554 0.126 0.000 2.916 91 T HA 0.666 nan 4.350 nan 0.000 0.292 91 T C -0.022 174.726 174.700 0.080 0.000 1.064 91 T CA -1.866 60.311 62.100 0.128 0.000 1.011 91 T CB 3.017 71.944 68.868 0.098 0.000 1.152 91 T HN -0.487 7.804 8.240 0.085 0.000 0.510 92 C N -2.707 116.641 119.300 0.079 0.000 3.484 92 C HA 0.546 nan 4.460 nan 0.000 0.543 92 C C -1.092 173.933 174.990 0.059 0.000 1.395 92 C CA -0.144 58.907 59.018 0.054 0.000 2.412 92 C CB 1.899 29.660 27.740 0.035 0.000 3.532 92 C HN 0.880 9.074 8.230 0.104 0.098 0.584 93 V N 1.004 120.967 119.914 0.080 0.000 2.638 93 V HA 0.704 nan 4.120 nan 0.000 0.306 93 V C -2.489 173.671 176.094 0.109 0.000 1.052 93 V CA -0.442 61.905 62.300 0.077 0.000 0.885 93 V CB 2.489 34.353 31.823 0.068 0.000 0.999 93 V HN -0.817 7.435 8.190 0.102 0.000 0.424 94 L N 5.161 126.444 121.223 0.100 0.000 2.381 94 L HA 0.778 nan 4.340 nan 0.000 0.274 94 L C -1.559 175.318 176.870 0.011 0.000 0.988 94 L CA -1.035 53.887 54.840 0.138 0.000 0.824 94 L CB 2.593 44.790 42.059 0.230 0.000 1.263 94 L HN 0.667 8.838 8.230 0.072 0.102 0.410 95 V N 5.128 124.999 119.914 -0.072 0.000 2.435 95 V HA 0.456 nan 4.120 nan 0.000 0.290 95 V C -1.122 174.606 176.094 -0.610 0.000 1.030 95 V CA -0.748 61.438 62.300 -0.189 0.000 0.881 95 V CB 2.576 34.380 31.823 -0.033 0.000 0.983 95 V HN 0.603 8.797 8.190 0.007 0.000 0.445 96 T N 6.482 120.647 114.554 -0.649 0.000 2.924 96 T HA 0.425 nan 4.350 nan 0.000 0.291 96 T C -0.636 173.647 174.700 -0.694 0.000 1.045 96 T CA -0.897 60.608 62.100 -0.992 0.000 1.015 96 T CB 2.588 71.022 68.868 -0.723 0.000 1.103 96 T HN -0.006 8.030 8.240 -0.341 0.000 0.496 97 E N 3.346 123.039 120.200 -0.845 0.000 2.077 97 E HA -0.325 nan 4.350 nan 0.000 0.193 97 E C 0.741 177.180 176.600 -0.268 0.000 0.989 97 E CA 2.914 59.009 56.400 -0.508 0.000 0.800 97 E CB 0.205 29.724 29.700 -0.302 0.000 0.746 97 E HN 0.075 7.885 8.360 -0.918 0.000 0.452 98 E N -3.129 116.945 120.200 -0.211 0.000 2.150 98 E HA -0.183 nan 4.350 nan 0.000 0.193 98 E C -0.407 176.127 176.600 -0.110 0.000 0.985 98 E CA 1.485 57.808 56.400 -0.127 0.000 0.814 98 E CB -0.291 29.369 29.700 -0.067 0.000 0.752 98 E HN 0.308 8.512 8.360 -0.242 0.011 0.466 99 D N -1.206 119.136 120.400 -0.097 0.000 2.198 99 D HA 0.127 nan 4.640 nan 0.000 0.245 99 D C 0.172 176.508 176.300 0.060 0.000 1.079 99 D CA -0.099 53.884 54.000 -0.028 0.000 0.854 99 D CB 1.111 41.895 40.800 -0.027 0.000 1.148 99 D HN -0.302 7.985 8.370 -0.138 0.000 0.456 100 K N 3.109 123.538 120.400 0.049 0.000 2.026 100 K HA -0.369 nan 4.320 nan 0.000 0.208 100 K C -0.176 176.551 176.600 0.212 0.000 1.048 100 K CA 3.356 59.720 56.287 0.127 0.000 0.929 100 K CB 0.481 33.012 32.500 0.051 0.000 0.713 100 K HN 0.483 8.737 8.250 0.007 0.000 0.439 101 N N -2.767 115.992 118.700 0.099 0.000 2.477 101 N HA 0.100 nan 4.740 nan 0.000 0.284 101 N C -1.396 174.130 175.510 0.028 0.000 1.182 101 N CA -0.917 52.164 53.050 0.053 0.000 0.949 101 N CB 2.130 40.635 38.487 0.031 0.000 1.204 101 N HN -0.599 7.821 8.380 0.066 0.000 0.526 102 A N -0.015 122.805 122.820 -0.000 0.000 2.425 102 A HA 0.074 nan 4.320 nan 0.000 0.249 102 A C -0.158 177.430 177.584 0.007 0.000 1.084 102 A CA -0.056 51.976 52.037 -0.009 0.000 0.781 102 A CB 0.772 19.766 19.000 -0.010 0.000 1.019 102 A HN 0.297 8.444 8.150 -0.004 0.000 0.490 103 I N 2.345 122.923 120.570 0.013 0.000 2.395 103 I HA 0.039 nan 4.170 nan 0.000 0.289 103 I C -1.059 175.079 176.117 0.034 0.000 1.023 103 I CA 0.198 61.514 61.300 0.027 0.000 1.350 103 I CB 1.043 39.069 38.000 0.042 0.000 1.409 103 I HN 0.480 8.694 8.210 0.005 0.000 0.507 104 I N 6.611 127.197 120.570 0.027 0.000 2.412 104 I HA 0.418 nan 4.170 nan 0.000 0.296 104 I C -0.690 175.443 176.117 0.026 0.000 0.987 104 I CA -2.175 59.141 61.300 0.027 0.000 1.180 104 I CB 0.533 38.545 38.000 0.020 0.000 1.340 104 I HN 0.031 8.255 8.210 0.023 0.000 0.455 105 V N 6.133 126.065 119.914 0.029 0.000 2.834 105 V HA 0.001 nan 4.120 nan 0.000 0.301 105 V C -0.206 175.902 176.094 0.023 0.000 1.066 105 V CA -0.630 61.684 62.300 0.023 0.000 1.052 105 V CB 0.625 32.462 31.823 0.024 0.000 1.021 105 V HN 0.387 8.596 8.190 0.033 0.000 0.480 106 E N 3.511 123.723 120.200 0.020 0.000 2.442 106 E HA 0.004 nan 4.350 nan 0.000 0.262 106 E C -0.265 176.360 176.600 0.041 0.000 1.004 106 E CA -1.098 55.318 56.400 0.027 0.000 0.928 106 E CB -1.062 28.655 29.700 0.028 0.000 0.937 106 E HN 0.244 8.611 8.360 0.011 0.000 0.446 107 P HA -0.312 nan 4.420 nan 0.000 0.217 107 P C 1.324 178.661 177.300 0.061 0.000 1.162 107 P CA 3.037 66.161 63.100 0.041 0.000 0.901 107 P CB -0.161 31.557 31.700 0.029 0.000 0.793 108 E N -1.997 118.247 120.200 0.073 0.000 2.333 108 E HA -0.177 nan 4.350 nan 0.000 0.198 108 E C 1.347 178.076 176.600 0.215 0.000 1.007 108 E CA 2.337 58.799 56.400 0.104 0.000 0.845 108 E CB -1.213 28.544 29.700 0.094 0.000 0.766 108 E HN 0.619 9.015 8.360 0.060 0.000 0.507 109 K N -2.166 118.360 120.400 0.209 0.000 2.353 109 K HA 0.088 nan 4.320 nan 0.000 0.195 109 K C -0.720 175.997 176.600 0.195 0.000 1.031 109 K CA -0.511 55.938 56.287 0.271 0.000 1.079 109 K CB 1.195 33.711 32.500 0.027 0.000 0.857 109 K HN -0.330 7.818 8.250 0.127 0.179 0.535 110 R N -1.123 119.457 120.500 0.132 0.000 2.641 110 R HA -0.177 nan 4.340 nan 0.000 0.269 110 R C 0.045 176.404 176.300 0.098 0.000 1.074 110 R CA 0.974 57.127 56.100 0.088 0.000 1.133 110 R CB 0.760 31.092 30.300 0.053 0.000 1.029 110 R HN -0.642 7.537 8.270 0.121 0.163 0.488 111 G N -0.454 108.385 108.800 0.065 0.000 2.827 111 G HA2 0.474 nan 3.960 nan 0.000 0.296 111 G HA3 0.474 nan 3.960 nan 0.000 0.296 111 G C -1.883 172.989 174.900 -0.047 0.000 1.362 111 G CA -0.295 44.825 45.100 0.034 0.000 0.809 111 G HN -0.132 8.084 8.290 0.054 0.106 0.522 112 K N -3.543 116.742 120.400 -0.191 0.000 2.505 112 K HA 0.050 nan 4.320 nan 0.000 0.192 112 K C -0.223 176.129 176.600 -0.414 0.000 1.025 112 K CA 0.892 56.978 56.287 -0.335 0.000 1.086 112 K CB 0.152 32.379 32.500 -0.455 0.000 0.840 112 K HN -0.101 8.306 8.250 -0.207 -0.281 0.514 113 Y N -2.055 118.275 120.300 0.049 0.000 2.487 113 Y HA 0.505 nan 4.550 nan 0.000 0.337 113 Y C -1.414 174.533 175.900 0.079 0.000 1.076 113 Y CA -1.281 56.856 58.100 0.063 0.000 1.115 113 Y CB 2.973 41.461 38.460 0.045 0.000 1.235 113 Y HN -0.512 7.719 8.280 0.008 0.054 0.468 114 V N 1.712 121.819 119.914 0.322 0.000 2.357 114 V HA 0.519 nan 4.120 nan 0.000 0.284 114 V C -1.540 174.707 176.094 0.254 0.000 1.018 114 V CA -0.633 61.823 62.300 0.260 0.000 0.841 114 V CB 0.532 32.528 31.823 0.288 0.000 0.991 114 V HN 0.720 9.056 8.190 0.414 0.103 0.437 115 V N 6.916 126.960 119.914 0.216 0.000 2.459 115 V HA 0.641 nan 4.120 nan 0.000 0.295 115 V C -1.452 174.804 176.094 0.270 0.000 1.029 115 V CA -1.901 60.525 62.300 0.210 0.000 0.874 115 V CB 2.310 34.247 31.823 0.191 0.000 0.985 115 V HN 0.258 8.574 8.190 0.211 0.000 0.438 116 C N 6.673 126.116 119.300 0.239 0.000 2.298 116 C HA 0.970 nan 4.460 nan 0.000 0.323 116 C C -1.475 173.700 174.990 0.307 0.000 1.284 116 C CA -1.424 57.725 59.018 0.219 0.000 1.577 116 C CB 0.168 28.051 27.740 0.239 0.000 2.249 116 C HN 0.747 8.973 8.230 0.175 0.110 0.497 117 F N 2.159 122.142 119.950 0.056 0.000 2.601 117 F HA 0.656 nan 4.527 nan 0.000 0.309 117 F C -2.923 172.794 175.800 -0.138 0.000 1.089 117 F CA -2.519 55.509 58.000 0.047 0.000 0.940 117 F CB 2.904 41.942 39.000 0.063 0.000 1.273 117 F HN 1.023 9.043 8.300 -0.468 0.000 0.450 118 D N 1.999 122.532 120.400 0.221 0.000 2.373 118 D HA 0.538 nan 4.640 nan 0.000 0.227 118 D C -0.836 175.623 176.300 0.265 0.000 1.091 118 D CA -3.732 50.335 54.000 0.112 0.000 0.840 118 D CB 2.168 43.089 40.800 0.202 0.000 1.060 118 D HN 0.313 8.885 8.370 0.337 0.000 0.502 119 P HA -0.087 nan 4.420 nan 0.000 0.217 119 P C -1.421 175.992 177.300 0.188 0.000 1.151 119 P CA 1.584 64.839 63.100 0.258 0.000 0.828 119 P CB 0.699 32.547 31.700 0.247 0.000 0.788 120 L N -3.199 118.115 121.223 0.152 0.000 2.487 120 L HA 0.197 nan 4.340 nan 0.000 0.261 120 L C -2.712 174.230 176.870 0.119 0.000 1.223 120 L CA -0.464 54.466 54.840 0.150 0.000 0.883 120 L CB 1.608 43.729 42.059 0.103 0.000 1.065 120 L HN -0.925 7.497 8.230 0.127 -0.115 0.488 121 D N 5.868 126.343 120.400 0.125 0.000 2.451 121 D HA -0.095 nan 4.640 nan 0.000 0.254 121 D C 0.499 176.845 176.300 0.077 0.000 1.204 121 D CA 1.544 55.599 54.000 0.092 0.000 0.896 121 D CB 1.003 41.845 40.800 0.069 0.000 1.136 121 D HN 0.390 8.850 8.370 0.149 0.000 0.499 122 G N 4.030 112.871 108.800 0.069 0.000 2.142 122 G HA2 -0.412 nan 3.960 nan 0.000 0.225 122 G HA3 -0.412 nan 3.960 nan 0.000 0.225 122 G C 0.546 175.481 174.900 0.059 0.000 1.015 122 G CA 0.686 45.823 45.100 0.061 0.000 0.716 122 G HN 0.331 8.663 8.290 0.070 0.000 0.508 123 S N 0.661 116.395 115.700 0.057 0.000 2.407 123 S HA -0.414 nan 4.470 nan 0.000 0.235 123 S C 1.899 176.522 174.600 0.037 0.000 1.036 123 S CA 3.696 61.923 58.200 0.045 0.000 1.013 123 S CB -0.618 62.605 63.200 0.038 0.000 0.820 123 S HN -0.272 8.074 8.310 0.059 0.000 0.476 124 S N 3.931 119.655 115.700 0.040 0.000 2.365 124 S HA -0.336 nan 4.470 nan 0.000 0.225 124 S C 1.748 176.369 174.600 0.035 0.000 1.039 124 S CA 3.105 61.327 58.200 0.037 0.000 1.033 124 S CB -0.711 62.516 63.200 0.046 0.000 0.887 124 S HN 0.054 8.371 8.310 0.045 0.020 0.447 125 N N 1.852 120.576 118.700 0.039 0.000 2.513 125 N HA -0.226 nan 4.740 nan 0.000 0.187 125 N C 1.576 177.104 175.510 0.030 0.000 1.056 125 N CA 2.285 55.355 53.050 0.034 0.000 0.907 125 N CB -0.538 37.969 38.487 0.034 0.000 0.954 125 N HN -0.174 8.112 8.380 0.044 0.120 0.445 126 I N 0.212 120.799 120.570 0.029 0.000 2.286 126 I HA -0.498 nan 4.170 nan 0.000 0.248 126 I C 1.697 177.824 176.117 0.016 0.000 1.115 126 I CA 3.891 65.204 61.300 0.022 0.000 1.392 126 I CB -0.382 37.626 38.000 0.014 0.000 1.065 126 I HN -0.647 7.526 8.210 0.031 0.056 0.418 127 D N 1.056 121.466 120.400 0.016 0.000 2.221 127 D HA -0.205 nan 4.640 nan 0.000 0.204 127 D C 0.879 177.187 176.300 0.013 0.000 0.982 127 D CA 3.212 57.220 54.000 0.013 0.000 0.857 127 D CB -0.261 40.548 40.800 0.015 0.000 0.934 127 D HN -0.103 8.260 8.370 0.019 0.018 0.475 128 C N -3.779 115.530 119.300 0.016 0.000 2.906 128 C HA 0.289 nan 4.460 nan 0.000 0.274 128 C C 0.133 175.131 174.990 0.014 0.000 1.257 128 C CA -1.539 57.488 59.018 0.015 0.000 1.695 128 C CB 0.354 28.105 27.740 0.018 0.000 1.958 128 C HN -0.637 7.454 8.230 0.019 0.150 0.619 129 L N -1.724 119.508 121.223 0.015 0.000 3.839 129 L HA -0.431 nan 4.340 nan 0.000 0.416 129 L C -0.138 176.743 176.870 0.019 0.000 1.195 129 L CA 0.566 55.416 54.840 0.017 0.000 0.946 129 L CB -2.561 39.505 42.059 0.013 0.000 1.891 129 L HN -0.230 7.807 8.230 0.015 0.202 0.963 130 V N 0.328 120.254 119.914 0.020 0.000 2.583 130 V HA -0.024 nan 4.120 nan 0.000 0.287 130 V C 0.249 176.359 176.094 0.026 0.000 1.051 130 V CA 0.164 62.474 62.300 0.015 0.000 1.010 130 V CB 0.319 32.148 31.823 0.011 0.000 0.988 130 V HN -0.508 7.678 8.190 0.021 0.017 0.478 131 S N 5.313 121.026 115.700 0.022 0.000 2.549 131 S HA 0.085 nan 4.470 nan 0.000 0.286 131 S C -0.739 173.884 174.600 0.039 0.000 1.314 131 S CA 1.132 59.355 58.200 0.039 0.000 1.062 131 S CB 0.488 63.699 63.200 0.018 0.000 0.865 131 S HN 0.186 8.502 8.310 0.011 0.000 0.498 132 I N -4.571 116.056 120.570 0.095 0.000 3.457 132 I HA 0.857 nan 4.170 nan 0.000 0.307 132 I C -1.929 174.262 176.117 0.123 0.000 1.138 132 I CA -2.156 59.206 61.300 0.103 0.000 0.974 132 I CB 3.709 41.792 38.000 0.138 0.000 1.324 132 I HN -0.503 7.797 8.210 0.150 0.000 0.485 133 G N -2.714 106.156 108.800 0.116 0.000 2.600 133 G HA2 0.463 nan 3.960 nan 0.000 0.296 133 G HA3 0.463 nan 3.960 nan 0.000 0.296 133 G C -2.927 172.055 174.900 0.136 0.000 1.387 133 G CA -0.138 44.952 45.100 -0.017 0.000 0.781 133 G HN -0.538 7.833 8.290 0.136 0.000 0.482 134 T N 1.845 116.461 114.554 0.103 0.000 2.807 134 T HA 0.779 nan 4.350 nan 0.000 0.279 134 T C -1.059 173.760 174.700 0.198 0.000 0.993 134 T CA -0.258 61.970 62.100 0.213 0.000 0.970 134 T CB 1.226 70.254 68.868 0.265 0.000 0.950 134 T HN -0.046 8.176 8.240 -0.031 0.000 0.441 135 I N 5.486 126.180 120.570 0.206 0.000 2.530 135 I HA 0.989 nan 4.170 nan 0.000 0.297 135 I C -1.895 174.351 176.117 0.215 0.000 1.011 135 I CA -1.451 59.919 61.300 0.116 0.000 1.107 135 I CB 2.701 40.752 38.000 0.085 0.000 1.285 135 I HN 0.624 8.977 8.210 0.238 0.000 0.436 136 F N 2.005 122.018 119.950 0.105 0.000 2.601 136 F HA 0.887 nan 4.527 nan 0.000 0.309 136 F C -2.098 173.700 175.800 -0.005 0.000 1.089 136 F CA -2.484 55.566 58.000 0.082 0.000 0.940 136 F CB 2.853 41.863 39.000 0.016 0.000 1.273 136 F HN 0.790 8.748 8.300 -0.571 0.000 0.450 137 G N -0.563 108.319 108.800 0.136 0.000 2.566 137 G HA2 0.792 nan 3.960 nan 0.000 0.311 137 G HA3 0.792 nan 3.960 nan 0.000 0.311 137 G C -2.608 172.210 174.900 -0.136 0.000 1.322 137 G CA -1.388 43.634 45.100 -0.129 0.000 0.969 137 G HN 0.762 9.192 8.290 0.234 0.000 0.490 138 I N 3.556 123.977 120.570 -0.248 0.000 2.439 138 I HA 0.585 nan 4.170 nan 0.000 0.283 138 I C -1.849 174.165 176.117 -0.171 0.000 1.023 138 I CA -0.910 60.292 61.300 -0.162 0.000 1.100 138 I CB 2.187 40.085 38.000 -0.170 0.000 1.238 138 I HN 0.860 8.872 8.210 -0.330 0.000 0.445 139 Y N 6.083 126.435 120.300 0.085 0.000 2.457 139 Y HA 0.524 nan 4.550 nan 0.000 0.333 139 Y C -1.492 174.556 175.900 0.247 0.000 1.119 139 Y CA -1.934 56.233 58.100 0.111 0.000 1.143 139 Y CB 2.732 41.239 38.460 0.078 0.000 1.230 139 Y HN 1.052 9.433 8.280 0.169 0.000 0.469 140 R N 1.277 122.007 120.500 0.383 0.000 2.346 140 R HA 0.393 nan 4.340 nan 0.000 0.311 140 R C -1.299 175.065 176.300 0.106 0.000 0.983 140 R CA -1.517 54.725 56.100 0.236 0.000 0.880 140 R CB 2.024 32.424 30.300 0.166 0.000 1.100 140 R HN 0.580 9.055 8.270 0.341 0.000 0.453 141 K N 6.997 127.414 120.400 0.029 0.000 2.402 141 K HA -0.185 nan 4.320 nan 0.000 0.285 141 K C -0.805 175.783 176.600 -0.019 0.000 1.054 141 K CA 0.935 57.223 56.287 0.002 0.000 1.001 141 K CB -0.047 32.445 32.500 -0.013 0.000 0.946 141 K HN 0.428 8.662 8.250 -0.026 0.000 0.473 142 N N 5.916 124.606 118.700 -0.018 0.000 2.395 142 N HA -0.037 nan 4.740 nan 0.000 0.175 142 N C 0.382 175.880 175.510 -0.021 0.000 1.029 142 N CA 0.876 53.915 53.050 -0.018 0.000 0.897 142 N CB 0.491 38.966 38.487 -0.020 0.000 0.991 142 N HN 0.528 8.894 8.380 -0.024 0.000 0.441 143 S N -0.288 115.397 115.700 -0.025 0.000 2.614 143 S HA 0.141 nan 4.470 nan 0.000 0.265 143 S C 0.082 174.671 174.600 -0.019 0.000 1.303 143 S CA 0.329 58.516 58.200 -0.022 0.000 1.000 143 S CB 1.147 64.333 63.200 -0.023 0.000 0.935 143 S HN -0.471 7.823 8.310 -0.027 0.000 0.551 144 T N 0.930 115.474 114.554 -0.016 0.000 3.086 144 T HA 0.107 nan 4.350 nan 0.000 0.250 144 T C -0.913 173.780 174.700 -0.012 0.000 1.074 144 T CA 0.175 62.266 62.100 -0.015 0.000 0.988 144 T CB -0.004 68.857 68.868 -0.013 0.000 0.988 144 T HN 0.253 8.484 8.240 -0.015 0.000 0.530 145 D N 1.103 121.496 120.400 -0.012 0.000 2.393 145 D HA -0.029 nan 4.640 nan 0.000 0.246 145 D C -0.456 175.840 176.300 -0.008 0.000 1.275 145 D CA -1.706 52.288 54.000 -0.010 0.000 0.979 145 D CB 0.397 41.191 40.800 -0.010 0.000 1.101 145 D HN -0.502 7.788 8.370 -0.014 0.071 0.505 146 E N -1.525 118.672 120.200 -0.005 0.000 2.376 146 E HA 0.002 nan 4.350 nan 0.000 0.266 146 E C -1.314 175.285 176.600 -0.001 0.000 1.009 146 E CA -1.792 54.607 56.400 -0.002 0.000 0.902 146 E CB 0.328 30.028 29.700 -0.000 0.000 0.972 146 E HN 0.148 8.505 8.360 -0.005 0.000 0.439 147 P HA -0.051 nan 4.420 nan 0.000 0.265 147 P C -1.620 175.683 177.300 0.005 0.000 1.193 147 P CA 0.360 63.462 63.100 0.004 0.000 0.765 147 P CB 0.636 32.343 31.700 0.012 0.000 0.823 148 S N 2.188 117.889 115.700 0.002 0.000 2.656 148 S HA 0.299 nan 4.470 nan 0.000 0.273 148 S C 0.671 175.269 174.600 -0.003 0.000 1.168 148 S CA -1.853 56.347 58.200 -0.000 0.000 0.817 148 S CB 2.730 65.927 63.200 -0.005 0.000 1.146 148 S HN 0.151 8.750 8.310 0.000 -0.289 0.475 149 E N 1.521 121.717 120.200 -0.007 0.000 2.333 149 E HA -0.310 nan 4.350 nan 0.000 0.198 149 E C 1.527 178.112 176.600 -0.026 0.000 1.007 149 E CA 2.678 59.069 56.400 -0.014 0.000 0.845 149 E CB -0.444 29.242 29.700 -0.023 0.000 0.766 149 E HN 0.555 8.911 8.360 -0.006 0.000 0.507 150 K N 0.171 120.555 120.400 -0.027 0.000 2.152 150 K HA -0.260 nan 4.320 nan 0.000 0.206 150 K C 2.058 178.626 176.600 -0.054 0.000 1.048 150 K CA 2.722 58.987 56.287 -0.038 0.000 0.933 150 K CB -0.433 32.049 32.500 -0.030 0.000 0.721 150 K HN 0.024 8.211 8.250 -0.020 0.051 0.447 151 D N -1.252 119.123 120.400 -0.042 0.000 2.219 151 D HA -0.165 nan 4.640 nan 0.000 0.205 151 D C 0.665 176.911 176.300 -0.089 0.000 0.970 151 D CA 2.754 56.721 54.000 -0.055 0.000 0.851 151 D CB -0.134 40.657 40.800 -0.016 0.000 0.943 151 D HN 0.019 8.248 8.370 -0.025 0.126 0.488 152 A N -2.100 120.695 122.820 -0.042 0.000 2.014 152 A HA -0.088 nan 4.320 nan 0.000 0.218 152 A C 1.173 178.691 177.584 -0.111 0.000 1.163 152 A CA 1.791 53.821 52.037 -0.011 0.000 0.652 152 A CB 0.243 19.270 19.000 0.044 0.000 0.808 152 A HN -0.430 7.561 8.150 -0.024 0.144 0.449 153 L N -1.461 119.688 121.223 -0.124 0.000 2.922 153 L HA -0.086 nan 4.340 nan 0.000 0.244 153 L C -0.486 176.273 176.870 -0.185 0.000 1.324 153 L CA -0.681 54.087 54.840 -0.120 0.000 1.172 153 L CB -1.955 40.058 42.059 -0.076 0.000 1.545 153 L HN -0.549 7.463 8.230 -0.104 0.155 0.438 154 Q N 1.292 120.866 119.800 -0.376 0.000 2.260 154 Q HA 0.157 nan 4.340 nan 0.000 0.242 154 Q C -1.937 173.942 176.000 -0.201 0.000 0.932 154 Q CA -2.662 52.910 55.803 -0.384 0.000 0.891 154 Q CB 0.527 28.841 28.738 -0.707 0.000 1.222 154 Q HN -0.566 7.295 8.270 -0.539 0.085 0.453 155 P HA 0.018 nan 4.420 nan 0.000 0.269 155 P C 0.315 177.705 177.300 0.150 0.000 1.215 155 P CA -0.449 62.673 63.100 0.036 0.000 0.780 155 P CB 1.105 32.821 31.700 0.026 0.000 0.898 156 G N 0.743 109.651 108.800 0.181 0.000 2.450 156 G HA2 -0.411 nan 3.960 nan 0.000 0.220 156 G HA3 -0.411 nan 3.960 nan 0.000 0.220 156 G C 1.506 176.551 174.900 0.242 0.000 1.130 156 G CA 1.944 47.179 45.100 0.225 0.000 0.760 156 G HN 0.719 9.084 8.290 0.124 0.000 0.557 157 R N 1.393 122.012 120.500 0.199 0.000 2.249 157 R HA -0.265 nan 4.340 nan 0.000 0.230 157 R C 1.583 178.018 176.300 0.224 0.000 1.121 157 R CA 1.598 57.821 56.100 0.205 0.000 0.997 157 R CB -0.278 30.098 30.300 0.127 0.000 0.867 157 R HN -0.044 8.298 8.270 0.152 0.020 0.465 158 N N -2.679 116.160 118.700 0.230 0.000 2.461 158 N HA -0.137 nan 4.740 nan 0.000 0.188 158 N C -0.146 175.548 175.510 0.306 0.000 1.134 158 N CA 0.443 53.633 53.050 0.235 0.000 0.878 158 N CB 0.589 39.167 38.487 0.151 0.000 0.972 158 N HN -0.272 8.084 8.380 0.244 0.170 0.456 159 L N -0.416 120.911 121.223 0.173 0.000 2.499 159 L HA -0.213 nan 4.340 nan 0.000 0.273 159 L C 0.442 177.197 176.870 -0.192 0.000 1.195 159 L CA 1.285 55.994 54.840 -0.218 0.000 0.882 159 L CB 0.215 41.817 42.059 -0.762 0.000 1.133 159 L HN -0.366 7.806 8.230 0.179 0.165 0.483 160 V N 4.077 123.926 119.914 -0.108 0.000 2.446 160 V HA -0.051 nan 4.120 nan 0.000 0.244 160 V C -0.596 175.452 176.094 -0.076 0.000 1.039 160 V CA 2.053 64.351 62.300 -0.004 0.000 1.045 160 V CB 0.144 32.011 31.823 0.074 0.000 0.681 160 V HN 0.887 9.024 8.190 -0.088 0.000 0.459 161 A N -4.629 118.052 122.820 -0.231 0.000 2.589 161 A HA 0.561 nan 4.320 nan 0.000 0.296 161 A C -3.085 174.359 177.584 -0.234 0.000 1.062 161 A CA -0.338 51.609 52.037 -0.150 0.000 0.686 161 A CB 3.234 22.214 19.000 -0.034 0.000 1.282 161 A HN -0.556 7.419 8.150 -0.292 0.000 0.404 162 A N -0.432 122.297 122.820 -0.153 0.000 2.602 162 A HA 1.017 nan 4.320 nan 0.000 0.290 162 A C -2.301 175.089 177.584 -0.324 0.000 1.114 162 A CA -1.218 50.681 52.037 -0.228 0.000 0.683 162 A CB 3.352 22.185 19.000 -0.279 0.000 1.281 162 A HN 0.517 8.662 8.150 -0.008 0.000 0.416 163 G N -3.096 105.204 108.800 -0.832 0.000 2.323 163 G HA2 0.593 nan 3.960 nan 0.000 0.291 163 G HA3 0.593 nan 3.960 nan 0.000 0.291 163 G C -3.387 170.943 174.900 -0.951 0.000 1.278 163 G CA 1.115 45.742 45.100 -0.790 0.000 0.860 163 G HN 0.032 7.731 8.290 -0.985 0.000 0.504 164 Y N -5.350 114.609 120.300 -0.568 0.000 2.609 164 Y HA 0.881 nan 4.550 nan 0.000 0.336 164 Y C -3.002 172.822 175.900 -0.127 0.000 1.129 164 Y CA -2.475 55.445 58.100 -0.300 0.000 1.040 164 Y CB 2.631 40.964 38.460 -0.213 0.000 1.310 164 Y HN 0.109 7.984 8.280 -0.674 0.000 0.460 165 A N -0.873 121.974 122.820 0.045 0.000 2.318 165 A HA 0.752 nan 4.320 nan 0.000 0.317 165 A C -2.760 174.629 177.584 -0.325 0.000 1.159 165 A CA -1.920 50.022 52.037 -0.159 0.000 0.799 165 A CB 1.930 20.812 19.000 -0.197 0.000 1.194 165 A HN 0.728 8.934 8.150 0.093 0.000 0.479 166 L N 4.441 125.501 121.223 -0.273 0.000 2.272 166 L HA 0.578 nan 4.340 nan 0.000 0.289 166 L C -2.109 174.557 176.870 -0.339 0.000 1.032 166 L CA -1.630 53.049 54.840 -0.269 0.000 0.810 166 L CB 2.633 44.601 42.059 -0.152 0.000 1.205 166 L HN 0.557 8.669 8.230 -0.196 0.000 0.422 167 Y N 6.924 127.252 120.300 0.047 0.000 2.676 167 Y HA 0.333 nan 4.550 nan 0.000 0.338 167 Y C -0.704 175.205 175.900 0.016 0.000 1.057 167 Y CA -1.259 56.863 58.100 0.037 0.000 1.314 167 Y CB -1.406 37.076 38.460 0.038 0.000 1.164 167 Y HN 0.815 8.969 8.280 -0.209 0.000 0.509 168 G N 2.139 110.997 108.800 0.096 0.000 3.302 168 G HA2 0.294 nan 3.960 nan 0.000 0.170 168 G HA3 0.294 nan 3.960 nan 0.000 0.170 168 G C -0.447 174.483 174.900 0.050 0.000 1.119 168 G CA -0.636 44.499 45.100 0.059 0.000 0.826 168 G HN 0.102 8.439 8.290 0.077 0.000 0.646 169 S N -0.365 115.353 115.700 0.031 0.000 2.469 169 S HA -0.139 nan 4.470 nan 0.000 0.238 169 S C 0.278 174.891 174.600 0.021 0.000 0.998 169 S CA 1.440 59.653 58.200 0.023 0.000 0.957 169 S CB 0.292 63.502 63.200 0.016 0.000 0.764 169 S HN 0.379 8.704 8.310 0.025 0.000 0.514 170 A N 0.939 123.773 122.820 0.023 0.000 2.587 170 A HA 0.253 nan 4.320 nan 0.000 0.293 170 A C -1.907 175.696 177.584 0.030 0.000 1.087 170 A CA -0.362 51.686 52.037 0.018 0.000 0.692 170 A CB 2.304 21.308 19.000 0.008 0.000 1.291 170 A HN -0.747 7.374 8.150 0.023 0.043 0.407 171 T N 2.192 116.770 114.554 0.040 0.000 2.744 171 T HA 0.470 nan 4.350 nan 0.000 0.291 171 T C -1.637 173.116 174.700 0.088 0.000 0.957 171 T CA 0.546 62.697 62.100 0.085 0.000 1.002 171 T CB 0.271 69.235 68.868 0.160 0.000 0.919 171 T HN 0.508 8.756 8.240 0.012 0.000 0.468 172 M N 7.534 127.157 119.600 0.037 0.000 2.294 172 M HA 0.710 nan 4.480 nan 0.000 0.335 172 M C -2.569 173.752 176.300 0.035 0.000 1.079 172 M CA -1.700 53.620 55.300 0.034 0.000 0.982 172 M CB 3.296 35.814 32.600 -0.137 0.000 1.651 172 M HN 0.527 8.793 8.290 -0.040 0.000 0.437 173 L N 7.090 128.386 121.223 0.121 0.000 2.287 173 L HA 0.753 nan 4.340 nan 0.000 0.287 173 L C -2.310 174.515 176.870 -0.075 0.000 1.022 173 L CA -1.263 53.526 54.840 -0.085 0.000 0.814 173 L CB 2.584 44.424 42.059 -0.366 0.000 1.217 173 L HN 0.759 9.051 8.230 0.288 0.110 0.420 174 V N 7.184 126.879 119.914 -0.364 0.000 2.398 174 V HA 0.612 nan 4.120 nan 0.000 0.286 174 V C -1.883 174.063 176.094 -0.247 0.000 1.026 174 V CA -1.171 60.903 62.300 -0.378 0.000 0.868 174 V CB 1.159 32.489 31.823 -0.823 0.000 0.982 174 V HN 0.888 8.742 8.190 -0.559 0.000 0.443 175 L N 8.658 129.877 121.223 -0.007 0.000 2.343 175 L HA 0.797 nan 4.340 nan 0.000 0.278 175 L C -2.662 174.265 176.870 0.096 0.000 0.996 175 L CA -1.234 53.652 54.840 0.077 0.000 0.831 175 L CB 3.889 46.059 42.059 0.185 0.000 1.232 175 L HN 0.764 9.029 8.230 0.057 0.000 0.413 176 A N 7.229 130.110 122.820 0.101 0.000 2.288 176 A HA 0.904 nan 4.320 nan 0.000 0.320 176 A C -2.139 175.619 177.584 0.289 0.000 1.217 176 A CA -1.501 50.639 52.037 0.172 0.000 0.840 176 A CB 1.888 21.014 19.000 0.209 0.000 1.179 176 A HN 0.942 9.130 8.150 0.064 0.000 0.504 177 M N 2.249 122.008 119.600 0.264 0.000 2.691 177 M HA 0.534 nan 4.480 nan 0.000 0.293 177 M C 1.451 177.893 176.300 0.236 0.000 1.259 177 M CA -1.303 54.169 55.300 0.287 0.000 0.827 177 M CB 4.161 36.886 32.600 0.208 0.000 1.753 177 M HN 0.349 8.756 8.290 0.195 0.000 0.465 178 V N 0.704 120.759 119.914 0.234 0.000 2.280 178 V HA -0.613 nan 4.120 nan 0.000 0.258 178 V C 2.105 178.244 176.094 0.076 0.000 1.081 178 V CA 4.410 66.796 62.300 0.145 0.000 1.070 178 V CB -1.178 30.726 31.823 0.136 0.000 0.666 178 V HN 0.764 9.115 8.190 0.267 0.000 0.450 179 N N -3.319 115.438 118.700 0.096 0.000 2.094 179 N HA -0.314 nan 4.740 nan 0.000 0.191 179 N C 0.954 176.505 175.510 0.068 0.000 1.023 179 N CA 1.688 54.789 53.050 0.086 0.000 0.857 179 N CB 0.327 38.890 38.487 0.126 0.000 1.013 179 N HN 0.045 8.484 8.380 0.119 0.012 0.426 180 G N -2.481 106.358 108.800 0.065 0.000 2.339 180 G HA2 -0.101 nan 3.960 nan 0.000 0.275 180 G HA3 -0.101 nan 3.960 nan 0.000 0.275 180 G C -3.122 171.804 174.900 0.043 0.000 1.323 180 G CA -0.482 44.636 45.100 0.029 0.000 0.927 180 G HN -0.420 7.816 8.290 0.087 0.106 0.486 181 V N 0.434 120.355 119.914 0.011 0.000 2.435 181 V HA 0.494 nan 4.120 nan 0.000 0.290 181 V C -1.285 174.774 176.094 -0.058 0.000 1.030 181 V CA -1.453 60.844 62.300 -0.005 0.000 0.881 181 V CB 1.268 33.080 31.823 -0.019 0.000 0.983 181 V HN 0.311 8.500 8.190 -0.002 0.000 0.445 182 N N 6.246 124.886 118.700 -0.100 0.000 2.296 182 N HA 0.629 nan 4.740 nan 0.000 0.294 182 N C -1.926 173.332 175.510 -0.420 0.000 1.033 182 N CA -0.480 52.373 53.050 -0.329 0.000 0.839 182 N CB 4.429 42.596 38.487 -0.535 0.000 1.395 182 N HN 0.432 8.797 8.380 -0.026 0.000 0.479 183 C N 2.133 121.118 119.300 -0.525 0.000 2.358 183 C HA 0.881 nan 4.460 nan 0.000 0.342 183 C C -1.165 173.396 174.990 -0.715 0.000 1.234 183 C CA -0.330 58.449 59.018 -0.399 0.000 1.969 183 C CB 0.695 28.328 27.740 -0.179 0.000 2.346 183 C HN 0.575 8.500 8.230 -0.509 0.000 0.525 184 F N 2.108 122.020 119.950 -0.065 0.000 2.565 184 F HA 0.715 nan 4.527 nan 0.000 0.313 184 F C -1.937 173.939 175.800 0.127 0.000 1.091 184 F CA -1.610 56.404 58.000 0.024 0.000 0.915 184 F CB 4.136 43.168 39.000 0.054 0.000 1.208 184 F HN 0.761 9.095 8.300 0.057 0.000 0.453 185 M N 1.616 121.367 119.600 0.253 0.000 2.393 185 M HA 0.692 nan 4.480 nan 0.000 0.316 185 M C -2.064 174.239 176.300 0.004 0.000 1.087 185 M CA -1.673 53.710 55.300 0.138 0.000 0.937 185 M CB 4.185 36.811 32.600 0.043 0.000 1.668 185 M HN 0.707 9.129 8.290 0.220 0.000 0.438 186 L N 5.303 126.384 121.223 -0.238 0.000 2.361 186 L HA 0.130 nan 4.340 nan 0.000 0.278 186 L C -1.447 175.261 176.870 -0.271 0.000 1.113 186 L CA 0.262 54.745 54.840 -0.595 0.000 0.849 186 L CB 0.367 41.935 42.059 -0.819 0.000 1.155 186 L HN 0.317 8.473 8.230 -0.123 0.000 0.452 187 D N 8.813 129.082 120.400 -0.218 0.000 2.339 187 D HA 0.277 nan 4.640 nan 0.000 0.241 187 D C -1.198 175.025 176.300 -0.128 0.000 1.183 187 D CA -2.648 51.281 54.000 -0.118 0.000 0.859 187 D CB 1.996 42.755 40.800 -0.068 0.000 1.067 187 D HN 0.477 8.593 8.370 -0.248 0.104 0.484 188 P HA -0.138 nan 4.420 nan 0.000 0.217 188 P C -0.198 177.061 177.300 -0.068 0.000 1.150 188 P CA 1.714 64.763 63.100 -0.085 0.000 0.832 188 P CB 0.154 31.818 31.700 -0.059 0.000 0.787 189 A N -2.157 120.630 122.820 -0.055 0.000 1.902 189 A HA -0.159 nan 4.320 nan 0.000 0.217 189 A C 1.009 178.559 177.584 -0.056 0.000 1.181 189 A CA 2.028 54.037 52.037 -0.047 0.000 0.623 189 A CB 0.105 19.085 19.000 -0.034 0.000 0.818 189 A HN -0.002 8.208 8.150 -0.051 -0.091 0.443 190 I N -7.614 112.919 120.570 -0.062 0.000 4.082 190 I HA 0.307 nan 4.170 nan 0.000 0.337 190 I C 0.423 176.502 176.117 -0.064 0.000 1.352 190 I CA -1.051 60.211 61.300 -0.063 0.000 1.097 190 I CB 0.997 38.960 38.000 -0.061 0.000 1.048 190 I HN -0.684 7.641 8.210 -0.064 -0.154 0.393 191 G N 1.642 110.391 108.800 -0.085 0.000 2.324 191 G HA2 -0.466 nan 3.960 nan 0.000 0.292 191 G HA3 -0.466 nan 3.960 nan 0.000 0.292 191 G C -1.869 172.980 174.900 -0.086 0.000 1.079 191 G CA 0.631 45.674 45.100 -0.095 0.000 1.026 191 G HN 0.079 8.312 8.290 -0.095 0.000 0.506 192 E N -1.520 118.606 120.200 -0.123 0.000 2.290 192 E HA 0.360 nan 4.350 nan 0.000 0.274 192 E C -1.643 174.895 176.600 -0.104 0.000 0.889 192 E CA -1.922 54.454 56.400 -0.041 0.000 0.760 192 E CB 4.464 34.171 29.700 0.011 0.000 1.206 192 E HN -0.803 7.456 8.360 -0.167 0.000 0.419 193 F N 2.246 122.206 119.950 0.015 0.000 2.472 193 F HA 0.304 nan 4.527 nan 0.000 0.364 193 F C -0.313 175.568 175.800 0.134 0.000 1.090 193 F CA 0.623 58.659 58.000 0.060 0.000 1.188 193 F CB 0.461 39.465 39.000 0.006 0.000 1.105 193 F HN 0.563 9.067 8.300 0.340 0.000 0.536 194 I N 3.394 124.131 120.570 0.278 0.000 2.412 194 I HA 0.541 nan 4.170 nan 0.000 0.296 194 I C -1.112 175.145 176.117 0.235 0.000 0.987 194 I CA -2.506 58.929 61.300 0.226 0.000 1.180 194 I CB 1.316 39.376 38.000 0.100 0.000 1.340 194 I HN 0.940 9.166 8.210 0.206 0.107 0.455 195 L N 8.679 130.009 121.223 0.177 0.000 2.477 195 L HA -0.053 nan 4.340 nan 0.000 0.272 195 L C -0.920 175.851 176.870 -0.165 0.000 1.157 195 L CA 1.244 55.971 54.840 -0.189 0.000 0.889 195 L CB 0.162 42.117 42.059 -0.175 0.000 1.158 195 L HN 0.302 8.664 8.230 0.220 0.000 0.473 196 V N 2.016 121.784 119.914 -0.243 0.000 3.548 196 V HA 0.411 nan 4.120 nan 0.000 0.279 196 V C -0.120 175.878 176.094 -0.160 0.000 1.446 196 V CA -0.305 61.911 62.300 -0.140 0.000 1.023 196 V CB 0.954 32.731 31.823 -0.077 0.000 0.820 196 V HN 0.222 8.181 8.190 -0.385 0.000 0.438 197 D N 0.070 120.321 120.400 -0.248 0.000 2.990 197 D HA 0.274 nan 4.640 nan 0.000 0.227 197 D C -1.470 174.676 176.300 -0.256 0.000 1.249 197 D CA -0.989 52.899 54.000 -0.187 0.000 0.891 197 D CB 2.764 43.482 40.800 -0.136 0.000 1.647 197 D HN -0.681 7.455 8.370 -0.390 0.000 0.530 198 R N 3.327 123.726 120.500 -0.167 0.000 2.195 198 R HA 0.023 nan 4.340 nan 0.000 0.197 198 R C -0.896 175.350 176.300 -0.091 0.000 0.990 198 R CA 0.448 56.456 56.100 -0.153 0.000 1.048 198 R CB 1.113 31.373 30.300 -0.066 0.000 0.997 198 R HN 0.399 8.600 8.270 -0.116 0.000 0.502 199 N N -1.639 117.025 118.700 -0.060 0.000 2.751 199 N HA 0.064 nan 4.740 nan 0.000 0.234 199 N C -0.289 175.201 175.510 -0.034 0.000 1.403 199 N CA -0.044 52.991 53.050 -0.026 0.000 0.747 199 N CB 1.357 39.847 38.487 0.005 0.000 1.326 199 N HN -0.412 7.930 8.380 -0.063 0.000 0.532 200 V N 3.958 123.842 119.914 -0.049 0.000 2.572 200 V HA -0.081 nan 4.120 nan 0.000 0.291 200 V C -1.064 175.010 176.094 -0.034 0.000 1.039 200 V CA 0.861 63.133 62.300 -0.046 0.000 1.055 200 V CB 0.265 32.055 31.823 -0.055 0.000 0.969 200 V HN 0.229 8.383 8.190 -0.060 0.000 0.482 201 K N 3.963 124.343 120.400 -0.033 0.000 2.471 201 K HA 0.414 nan 4.320 nan 0.000 0.252 201 K C -1.165 175.415 176.600 -0.033 0.000 0.938 201 K CA -1.605 54.665 56.287 -0.029 0.000 0.796 201 K CB 2.747 35.232 32.500 -0.025 0.000 1.161 201 K HN -0.189 8.038 8.250 -0.037 0.000 0.425 202 I N 3.103 123.656 120.570 -0.028 0.000 2.662 202 I HA 0.033 nan 4.170 nan 0.000 0.291 202 I C -0.480 175.616 176.117 -0.036 0.000 1.046 202 I CA -0.672 60.609 61.300 -0.032 0.000 1.361 202 I CB 1.565 39.556 38.000 -0.015 0.000 1.429 202 I HN 0.596 8.792 8.210 -0.023 0.000 0.558 203 K N 7.082 127.448 120.400 -0.056 0.000 2.489 203 K HA -0.130 nan 4.320 nan 0.000 0.278 203 K C -0.269 176.312 176.600 -0.032 0.000 1.000 203 K CA 0.911 57.159 56.287 -0.065 0.000 1.012 203 K CB 0.239 32.667 32.500 -0.121 0.000 0.903 203 K HN 0.393 8.601 8.250 -0.070 0.000 0.485 204 K N 1.322 121.709 120.400 -0.021 0.000 2.057 204 K HA -0.246 nan 4.320 nan 0.000 0.207 204 K C -0.244 176.369 176.600 0.022 0.000 1.049 204 K CA 2.980 59.269 56.287 0.002 0.000 0.931 204 K CB 0.568 33.070 32.500 0.003 0.000 0.714 204 K HN 0.274 8.506 8.250 -0.029 0.000 0.440 205 K N -4.268 116.143 120.400 0.017 0.000 2.395 205 K HA 0.493 nan 4.320 nan 0.000 0.247 205 K C -1.152 175.449 176.600 0.002 0.000 0.973 205 K CA -1.662 54.658 56.287 0.055 0.000 0.828 205 K CB 3.377 35.928 32.500 0.086 0.000 1.272 205 K HN -0.663 7.582 8.250 -0.008 0.000 0.439 206 G N 0.112 108.929 108.800 0.027 0.000 3.217 206 G HA2 0.436 nan 3.960 nan 0.000 0.213 206 G HA3 0.436 nan 3.960 nan 0.000 0.213 206 G C -1.556 173.163 174.900 -0.301 0.000 1.294 206 G CA -1.557 43.485 45.100 -0.097 0.000 0.987 206 G HN -0.032 8.519 8.290 0.135 -0.180 0.584 207 S N -3.368 112.071 115.700 -0.435 0.000 2.998 207 S HA 0.160 nan 4.470 nan 0.000 0.256 207 S C -0.933 173.310 174.600 -0.595 0.000 0.970 207 S CA 0.010 57.678 58.200 -0.887 0.000 1.238 207 S CB 1.650 64.629 63.200 -0.368 0.000 1.170 207 S HN 0.152 8.337 8.310 -0.209 0.000 0.663 208 I N 0.733 121.229 120.570 -0.124 0.000 2.647 208 I HA 0.805 nan 4.170 nan 0.000 0.295 208 I C -2.293 174.057 176.117 0.389 0.000 1.078 208 I CA -0.815 60.570 61.300 0.142 0.000 1.048 208 I CB 4.510 42.587 38.000 0.128 0.000 1.239 208 I HN -0.909 7.273 8.210 -0.046 0.000 0.421 209 Y N 3.505 123.994 120.300 0.315 0.000 2.409 209 Y HA 0.756 nan 4.550 nan 0.000 0.343 209 Y C -2.447 173.590 175.900 0.228 0.000 0.973 209 Y CA -2.942 55.335 58.100 0.294 0.000 1.064 209 Y CB 2.672 41.288 38.460 0.260 0.000 1.207 209 Y HN 0.338 8.631 8.280 0.022 0.000 0.452 210 S N 2.246 118.101 115.700 0.258 0.000 2.640 210 S HA 0.396 nan 4.470 nan 0.000 0.320 210 S C -2.198 172.493 174.600 0.151 0.000 1.097 210 S CA -1.580 56.782 58.200 0.271 0.000 1.092 210 S CB 1.280 64.787 63.200 0.513 0.000 0.988 210 S HN 0.508 9.024 8.310 0.343 0.000 0.470 211 I N 2.391 122.907 120.570 -0.091 0.000 2.787 211 I HA 0.124 nan 4.170 nan 0.000 0.294 211 I C -2.756 172.867 176.117 -0.823 0.000 1.365 211 I CA -0.686 60.360 61.300 -0.423 0.000 1.029 211 I CB 3.391 41.306 38.000 -0.140 0.000 1.313 211 I HN 0.222 8.371 8.210 -0.102 0.000 0.431 212 N N 6.488 124.573 118.700 -1.024 0.000 2.466 212 N HA -0.083 nan 4.740 nan 0.000 0.263 212 N C 0.675 176.029 175.510 -0.260 0.000 1.178 212 N CA -0.317 52.276 53.050 -0.762 0.000 0.983 212 N CB -0.646 37.539 38.487 -0.503 0.000 1.331 212 N HN 0.572 8.430 8.380 -0.869 0.000 0.500 213 E N 6.463 126.559 120.200 -0.173 0.000 2.516 213 E HA -0.176 nan 4.350 nan 0.000 0.199 213 E C 1.704 178.185 176.600 -0.198 0.000 1.069 213 E CA 1.277 57.645 56.400 -0.053 0.000 0.876 213 E CB -0.317 29.398 29.700 0.025 0.000 0.843 213 E HN -0.093 8.135 8.360 -0.219 0.000 0.530 214 G N 0.224 108.832 108.800 -0.319 0.000 2.448 214 G HA2 -0.198 nan 3.960 nan 0.000 0.219 214 G HA3 -0.198 nan 3.960 nan 0.000 0.219 214 G C 0.979 175.649 174.900 -0.384 0.000 1.127 214 G CA 1.614 46.498 45.100 -0.359 0.000 0.766 214 G HN -0.206 8.053 8.290 -0.363 -0.186 0.552 215 Y N 0.126 120.238 120.300 -0.314 0.000 2.502 215 Y HA -0.014 nan 4.550 nan 0.000 0.295 215 Y C 0.815 176.089 175.900 -1.044 0.000 1.193 215 Y CA -2.266 55.533 58.100 -0.501 0.000 1.295 215 Y CB -1.934 36.326 38.460 -0.333 0.000 1.059 215 Y HN -0.599 7.365 8.280 -0.478 0.029 0.514 216 A N 0.919 123.262 122.820 -0.795 0.000 1.958 216 A HA -0.442 nan 4.320 nan 0.000 0.221 216 A C 1.588 178.888 177.584 -0.473 0.000 1.178 216 A CA 3.313 54.884 52.037 -0.776 0.000 0.642 216 A CB -0.921 17.907 19.000 -0.288 0.000 0.816 216 A HN -0.120 7.555 8.150 -0.498 0.176 0.453 217 K N -1.644 118.583 120.400 -0.288 0.000 2.281 217 K HA -0.255 nan 4.320 nan 0.000 0.203 217 K C 1.399 177.923 176.600 -0.127 0.000 1.046 217 K CA 2.284 58.480 56.287 -0.153 0.000 0.938 217 K CB 0.108 32.550 32.500 -0.096 0.000 0.737 217 K HN 0.175 8.242 8.250 -0.271 0.020 0.458 218 E N -2.947 117.143 120.200 -0.184 0.000 2.651 218 E HA 0.072 nan 4.350 nan 0.000 0.208 218 E C -0.816 175.824 176.600 0.066 0.000 0.997 218 E CA -0.672 55.691 56.400 -0.062 0.000 1.020 218 E CB 0.674 30.348 29.700 -0.043 0.000 1.052 218 E HN -0.400 7.596 8.360 -0.342 0.159 0.465 219 F N -0.131 119.809 119.950 -0.016 0.000 2.371 219 F HA 0.044 nan 4.527 nan 0.000 0.329 219 F C 0.664 176.429 175.800 -0.057 0.000 1.107 219 F CA -2.101 55.877 58.000 -0.036 0.000 1.137 219 F CB 0.913 39.888 39.000 -0.042 0.000 1.214 219 F HN -0.536 7.746 8.300 -0.029 0.000 0.536 220 D N 1.493 121.969 120.400 0.126 0.000 2.339 220 D HA 0.248 nan 4.640 nan 0.000 0.245 220 D C -0.187 176.039 176.300 -0.124 0.000 1.115 220 D CA -1.930 52.064 54.000 -0.010 0.000 0.917 220 D CB -0.288 40.500 40.800 -0.019 0.000 1.192 220 D HN 0.188 8.630 8.370 0.120 0.000 0.428 221 P HA -0.305 nan 4.420 nan 0.000 0.218 221 P C 0.164 177.104 177.300 -0.601 0.000 1.146 221 P CA 2.169 65.069 63.100 -0.333 0.000 0.820 221 P CB -0.078 31.431 31.700 -0.319 0.000 0.778 222 A N -1.523 120.851 122.820 -0.743 0.000 1.872 222 A HA -0.190 nan 4.320 nan 0.000 0.214 222 A C 2.106 179.395 177.584 -0.490 0.000 1.187 222 A CA 2.937 54.481 52.037 -0.822 0.000 0.614 222 A CB -0.578 17.591 19.000 -1.384 0.000 0.826 222 A HN -0.457 7.446 8.150 -0.627 -0.128 0.442 223 I N -1.930 118.391 120.570 -0.415 0.000 2.127 223 I HA -0.528 nan 4.170 nan 0.000 0.241 223 I C 1.974 178.024 176.117 -0.111 0.000 1.075 223 I CA 2.824 63.964 61.300 -0.267 0.000 1.334 223 I CB -1.343 36.417 38.000 -0.400 0.000 1.040 223 I HN -0.489 7.683 8.210 -0.443 -0.229 0.405 224 T N 1.529 116.044 114.554 -0.066 0.000 2.699 224 T HA -0.408 nan 4.350 nan 0.000 0.268 224 T C 1.957 176.647 174.700 -0.017 0.000 1.036 224 T CA 5.115 67.226 62.100 0.018 0.000 1.147 224 T CB -0.732 68.148 68.868 0.020 0.000 0.862 224 T HN -0.299 7.881 8.240 -0.100 0.000 0.446 225 E N 1.494 121.660 120.200 -0.056 0.000 2.072 225 E HA -0.339 nan 4.350 nan 0.000 0.191 225 E C 1.702 178.297 176.600 -0.009 0.000 0.985 225 E CA 2.915 59.305 56.400 -0.017 0.000 0.801 225 E CB 0.016 29.727 29.700 0.019 0.000 0.750 225 E HN -0.553 7.730 8.360 -0.128 0.000 0.452 226 Y N 0.499 120.707 120.300 -0.153 0.000 2.145 226 Y HA -0.375 nan 4.550 nan 0.000 0.286 226 Y C 1.980 177.732 175.900 -0.248 0.000 1.145 226 Y CA 3.645 61.635 58.100 -0.183 0.000 1.148 226 Y CB 0.171 38.518 38.460 -0.189 0.000 0.981 226 Y HN -0.406 7.835 8.280 0.055 0.072 0.507 227 I N -1.517 118.945 120.570 -0.180 0.000 2.127 227 I HA -0.667 nan 4.170 nan 0.000 0.241 227 I C 2.143 178.070 176.117 -0.317 0.000 1.075 227 I CA 4.158 65.232 61.300 -0.376 0.000 1.334 227 I CB -0.217 37.695 38.000 -0.146 0.000 1.040 227 I HN 0.294 8.496 8.210 -0.013 0.000 0.405 228 Q N -2.487 117.253 119.800 -0.100 0.000 2.291 228 Q HA -0.307 nan 4.340 nan 0.000 0.205 228 Q C 2.699 178.718 176.000 0.030 0.000 0.970 228 Q CA 2.634 58.483 55.803 0.078 0.000 0.876 228 Q CB -0.695 28.121 28.738 0.130 0.000 0.935 228 Q HN -0.452 7.783 8.270 -0.059 0.000 0.455 229 R N -1.776 118.633 120.500 -0.152 0.000 2.193 229 R HA -0.227 nan 4.340 nan 0.000 0.213 229 R C 0.506 176.598 176.300 -0.345 0.000 1.055 229 R CA 2.245 58.230 56.100 -0.192 0.000 0.995 229 R CB -0.056 30.113 30.300 -0.219 0.000 0.893 229 R HN -0.451 7.584 8.270 -0.194 0.119 0.459 230 K N -3.237 116.835 120.400 -0.547 0.000 2.186 230 K HA -0.027 nan 4.320 nan 0.000 0.202 230 K C 1.820 178.218 176.600 -0.337 0.000 1.052 230 K CA 1.169 57.081 56.287 -0.624 0.000 0.965 230 K CB 0.070 31.993 32.500 -0.962 0.000 0.746 230 K HN -0.416 7.336 8.250 -0.593 0.142 0.457 231 K N -1.468 118.721 120.400 -0.351 0.000 2.186 231 K HA -0.097 nan 4.320 nan 0.000 0.202 231 K C 0.791 176.955 176.600 -0.726 0.000 1.052 231 K CA 2.496 58.496 56.287 -0.479 0.000 0.965 231 K CB 0.799 32.944 32.500 -0.592 0.000 0.746 231 K HN -0.419 7.533 8.250 -0.359 0.083 0.457 232 F N -0.418 119.483 119.950 -0.081 0.000 2.660 232 F HA 0.327 nan 4.527 nan 0.000 0.352 232 F C -2.279 173.477 175.800 -0.074 0.000 1.257 232 F CA -3.227 54.739 58.000 -0.057 0.000 1.200 232 F CB 0.462 39.431 39.000 -0.052 0.000 1.473 232 F HN -0.427 7.818 8.300 -0.092 0.000 0.561 233 P HA 0.235 nan 4.420 nan 0.000 0.276 233 P C -1.320 175.989 177.300 0.015 0.000 1.253 233 P CA -2.118 60.975 63.100 -0.012 0.000 0.766 233 P CB 0.232 31.922 31.700 -0.017 0.000 0.845 234 P HA -0.175 nan 4.420 nan 0.000 0.216 234 P C -0.632 176.673 177.300 0.009 0.000 1.153 234 P CA 2.185 65.288 63.100 0.005 0.000 0.848 234 P CB -0.238 31.457 31.700 -0.009 0.000 0.787 235 D N -3.457 116.946 120.400 0.006 0.000 2.348 235 D HA -0.154 nan 4.640 nan 0.000 0.248 235 D C -0.085 176.225 176.300 0.017 0.000 1.142 235 D CA -0.794 53.212 54.000 0.011 0.000 0.904 235 D CB -1.349 39.458 40.800 0.011 0.000 0.901 235 D HN -0.057 8.313 8.370 -0.001 0.000 0.523 236 N N -1.138 117.575 118.700 0.022 0.000 2.688 236 N HA -0.414 nan 4.740 nan 0.000 0.258 236 N C -1.334 174.192 175.510 0.027 0.000 1.016 236 N CA 0.658 53.724 53.050 0.027 0.000 0.747 236 N CB -0.394 38.107 38.487 0.023 0.000 0.895 236 N HN -0.080 8.193 8.380 0.022 0.120 0.543 237 S N -1.507 114.212 115.700 0.031 0.000 2.753 237 S HA 0.212 nan 4.470 nan 0.000 0.302 237 S C -1.351 173.274 174.600 0.041 0.000 1.104 237 S CA -1.125 57.098 58.200 0.037 0.000 0.968 237 S CB 2.383 65.611 63.200 0.046 0.000 1.278 237 S HN -0.421 7.907 8.310 0.030 0.000 0.549 238 A N 0.551 123.403 122.820 0.052 0.000 2.331 238 A HA 0.351 nan 4.320 nan 0.000 0.283 238 A C -1.222 176.415 177.584 0.088 0.000 1.142 238 A CA -2.426 49.642 52.037 0.052 0.000 0.812 238 A CB -0.667 18.359 19.000 0.043 0.000 1.074 238 A HN 0.077 8.262 8.150 0.059 0.000 0.497 239 P HA -0.026 nan 4.420 nan 0.000 0.271 239 P C -1.566 175.883 177.300 0.248 0.000 1.233 239 P CA -0.430 62.729 63.100 0.098 0.000 0.789 239 P CB 0.628 32.317 31.700 -0.019 0.000 0.951 240 Y N 0.041 120.362 120.300 0.034 0.000 2.301 240 Y HA -0.045 nan 4.550 nan 0.000 0.328 240 Y C 0.601 176.586 175.900 0.141 0.000 1.242 240 Y CA 0.451 58.626 58.100 0.126 0.000 1.323 240 Y CB 1.014 39.620 38.460 0.243 0.000 1.266 240 Y HN 0.159 8.624 8.280 0.309 0.000 0.527 241 G N 0.175 109.071 108.800 0.160 0.000 2.476 241 G HA2 0.124 nan 3.960 nan 0.000 0.269 241 G HA3 0.124 nan 3.960 nan 0.000 0.269 241 G C -2.554 172.284 174.900 -0.103 0.000 1.195 241 G CA -0.897 44.224 45.100 0.035 0.000 0.843 241 G HN 0.561 8.893 8.290 0.070 0.000 0.545 242 A N 1.353 124.038 122.820 -0.224 0.000 2.306 242 A HA 0.705 nan 4.320 nan 0.000 0.330 242 A C -0.856 176.598 177.584 -0.217 0.000 1.146 242 A CA -0.660 51.086 52.037 -0.484 0.000 0.827 242 A CB 1.624 20.397 19.000 -0.378 0.000 1.178 242 A HN 0.014 8.092 8.150 -0.121 0.000 0.490 243 R N 1.971 122.382 120.500 -0.149 0.000 2.522 243 R HA 0.140 nan 4.340 nan 0.000 0.273 243 R C -2.603 173.774 176.300 0.128 0.000 1.133 243 R CA -0.270 55.821 56.100 -0.016 0.000 0.969 243 R CB 3.001 33.289 30.300 -0.021 0.000 1.235 243 R HN 0.087 8.232 8.270 -0.208 0.000 0.433 244 Y N 3.578 123.872 120.300 -0.010 0.000 2.301 244 Y HA 0.075 nan 4.550 nan 0.000 0.334 244 Y C -1.472 174.460 175.900 0.053 0.000 1.158 244 Y CA -0.240 57.892 58.100 0.053 0.000 1.266 244 Y CB 0.825 39.310 38.460 0.043 0.000 1.153 244 Y HN -0.186 8.165 8.280 0.118 0.000 0.453 245 V N 6.044 125.839 119.914 -0.199 0.000 2.667 245 V HA -0.083 nan 4.120 nan 0.000 0.252 245 V C 0.420 176.378 176.094 -0.226 0.000 1.065 245 V CA 1.624 63.827 62.300 -0.163 0.000 1.083 245 V CB 0.016 31.761 31.823 -0.130 0.000 0.692 245 V HN 0.525 9.012 8.190 -0.175 -0.402 0.468 246 G N -0.708 107.766 108.800 -0.544 0.000 2.171 246 G HA2 -0.384 nan 3.960 nan 0.000 0.238 246 G HA3 -0.384 nan 3.960 nan 0.000 0.238 246 G C -1.427 173.396 174.900 -0.128 0.000 1.039 246 G CA 0.178 45.092 45.100 -0.311 0.000 0.759 246 G HN -0.382 7.429 8.290 -1.012 -0.128 0.501 247 S N -1.263 114.333 115.700 -0.174 0.000 2.706 247 S HA 0.274 nan 4.470 nan 0.000 0.270 247 S C 0.254 174.757 174.600 -0.163 0.000 1.163 247 S CA -0.892 57.253 58.200 -0.092 0.000 1.042 247 S CB 1.755 64.912 63.200 -0.071 0.000 1.079 247 S HN -0.881 7.466 8.310 -0.287 -0.209 0.474 248 M N 8.441 127.964 119.600 -0.129 0.000 2.089 248 M HA -0.384 nan 4.480 nan 0.000 0.257 248 M C 0.899 176.961 176.300 -0.396 0.000 1.071 248 M CA 4.377 59.511 55.300 -0.276 0.000 1.096 248 M CB 0.130 32.649 32.600 -0.135 0.000 1.330 248 M HN 0.618 8.886 8.290 -0.037 0.000 0.403 249 V N -2.950 116.782 119.914 -0.302 0.000 2.490 249 V HA -0.414 nan 4.120 nan 0.000 0.250 249 V C 1.646 177.550 176.094 -0.318 0.000 1.061 249 V CA 3.836 65.892 62.300 -0.407 0.000 1.064 249 V CB -1.513 30.146 31.823 -0.274 0.000 0.670 249 V HN -0.444 7.816 8.190 -0.202 -0.192 0.461 250 A N -0.559 122.135 122.820 -0.210 0.000 1.898 250 A HA -0.255 nan 4.320 nan 0.000 0.214 250 A C 1.740 179.239 177.584 -0.142 0.000 1.183 250 A CA 3.362 55.326 52.037 -0.123 0.000 0.622 250 A CB -0.531 18.412 19.000 -0.096 0.000 0.824 250 A HN -0.239 7.663 8.150 -0.203 0.127 0.444 251 D N -0.803 119.444 120.400 -0.256 0.000 2.149 251 D HA -0.174 nan 4.640 nan 0.000 0.201 251 D C 2.450 178.561 176.300 -0.315 0.000 0.972 251 D CA 3.947 57.793 54.000 -0.256 0.000 0.835 251 D CB 0.097 40.709 40.800 -0.313 0.000 0.966 251 D HN -0.330 7.853 8.370 -0.311 0.000 0.476 252 V N 0.108 119.732 119.914 -0.484 0.000 2.358 252 V HA -0.371 nan 4.120 nan 0.000 0.246 252 V C 1.711 177.707 176.094 -0.163 0.000 1.047 252 V CA 4.768 66.858 62.300 -0.351 0.000 1.035 252 V CB -0.610 30.945 31.823 -0.446 0.000 0.658 252 V HN 0.577 8.405 8.190 -0.602 0.000 0.452 253 H N 0.272 119.208 119.070 -0.224 0.000 2.353 253 H HA -0.311 nan 4.556 nan 0.000 0.300 253 H C 1.731 177.069 175.328 0.017 0.000 1.090 253 H CA 3.953 59.995 56.048 -0.009 0.000 1.327 253 H CB 0.153 29.947 29.762 0.054 0.000 1.383 253 H HN -0.274 7.904 8.280 -0.169 0.000 0.508 254 R N -1.450 119.024 120.500 -0.043 0.000 2.081 254 R HA -0.361 nan 4.340 nan 0.000 0.235 254 R C 2.154 178.455 176.300 0.000 0.000 1.131 254 R CA 3.933 60.011 56.100 -0.035 0.000 0.960 254 R CB -0.068 30.232 30.300 0.000 0.000 0.856 254 R HN -0.013 8.260 8.270 0.006 0.000 0.436 255 T N 2.563 117.123 114.554 0.010 0.000 2.720 255 T HA -0.266 nan 4.350 nan 0.000 0.268 255 T C 2.507 177.215 174.700 0.013 0.000 1.037 255 T CA 4.619 66.753 62.100 0.057 0.000 1.144 255 T CB -0.619 68.296 68.868 0.078 0.000 0.864 255 T HN 0.044 8.274 8.240 -0.017 0.000 0.444 256 L N 0.856 122.055 121.223 -0.040 0.000 2.017 256 L HA -0.251 nan 4.340 nan 0.000 0.208 256 L C 1.260 178.077 176.870 -0.088 0.000 1.073 256 L CA 3.205 58.014 54.840 -0.053 0.000 0.745 256 L CB -0.119 41.916 42.059 -0.039 0.000 0.894 256 L HN -0.111 8.082 8.230 -0.061 0.000 0.432 257 V N -5.370 114.451 119.914 -0.155 0.000 2.407 257 V HA -0.205 nan 4.120 nan 0.000 0.245 257 V C 1.151 177.243 176.094 -0.003 0.000 1.041 257 V CA 2.533 64.771 62.300 -0.104 0.000 1.040 257 V CB -0.612 31.115 31.823 -0.159 0.000 0.671 257 V HN -0.379 7.668 8.190 -0.237 0.000 0.455 258 Y N 0.393 120.642 120.300 -0.086 0.000 2.503 258 Y HA 0.037 nan 4.550 nan 0.000 0.278 258 Y C -0.519 175.357 175.900 -0.040 0.000 1.111 258 Y CA 0.521 58.587 58.100 -0.056 0.000 1.270 258 Y CB 2.633 41.063 38.460 -0.050 0.000 1.063 258 Y HN -0.033 8.314 8.280 0.112 0.000 0.548 259 G N -3.442 105.335 108.800 -0.039 0.000 2.730 259 G HA2 -0.400 nan 3.960 nan 0.000 0.686 259 G HA3 -0.400 nan 3.960 nan 0.000 0.686 259 G C -1.145 173.786 174.900 0.051 0.000 1.343 259 G CA -0.513 44.558 45.100 -0.049 0.000 0.826 259 G HN -0.507 7.693 8.290 0.029 0.108 0.582 260 G N -0.964 107.890 108.800 0.090 0.000 2.298 260 G HA2 -0.151 nan 3.960 nan 0.000 0.309 260 G HA3 -0.151 nan 3.960 nan 0.000 0.309 260 G C -2.852 172.188 174.900 0.234 0.000 1.279 260 G CA -0.339 44.874 45.100 0.189 0.000 1.042 260 G HN 0.332 8.668 8.290 0.077 0.000 0.480 261 I N -0.273 120.483 120.570 0.310 0.000 2.582 261 I HA 0.968 nan 4.170 nan 0.000 0.292 261 I C -2.858 173.461 176.117 0.338 0.000 1.066 261 I CA -2.744 58.730 61.300 0.290 0.000 1.053 261 I CB 3.708 41.883 38.000 0.291 0.000 1.241 261 I HN -0.096 8.330 8.210 0.360 0.000 0.421 262 F N 8.952 128.992 119.950 0.150 0.000 2.495 262 F HA 0.850 nan 4.527 nan 0.000 0.327 262 F C -2.613 173.267 175.800 0.135 0.000 1.103 262 F CA -2.323 55.774 58.000 0.161 0.000 0.949 262 F CB 3.920 43.000 39.000 0.133 0.000 1.142 262 F HN 0.733 9.239 8.300 0.343 0.000 0.457 263 M N 7.337 126.565 119.600 -0.621 0.000 2.204 263 M HA 0.362 nan 4.480 nan 0.000 0.293 263 M C -2.465 173.447 176.300 -0.648 0.000 0.994 263 M CA -0.526 54.491 55.300 -0.472 0.000 0.925 263 M CB 3.524 35.951 32.600 -0.289 0.000 1.577 263 M HN 0.642 8.467 8.290 -0.776 0.000 0.439 264 Y N 5.291 125.332 120.300 -0.430 0.000 2.787 264 Y HA 0.463 nan 4.550 nan 0.000 0.352 264 Y C -3.057 172.767 175.900 -0.126 0.000 1.027 264 Y CA -3.195 54.779 58.100 -0.209 0.000 1.219 264 Y CB 2.017 40.461 38.460 -0.027 0.000 1.110 264 Y HN 0.681 8.883 8.280 -0.129 0.000 0.614 265 P HA 0.129 nan 4.420 nan 0.000 0.286 265 P C -1.698 175.668 177.300 0.111 0.000 1.293 265 P CA -1.032 62.067 63.100 -0.002 0.000 0.770 265 P CB 1.042 32.655 31.700 -0.145 0.000 1.206 266 A N -2.378 120.488 122.820 0.076 0.000 2.332 266 A HA 0.109 nan 4.320 nan 0.000 0.258 266 A C -1.451 176.192 177.584 0.098 0.000 1.087 266 A CA -0.063 52.026 52.037 0.087 0.000 0.802 266 A CB 0.990 20.023 19.000 0.053 0.000 1.042 266 A HN 0.257 8.435 8.150 0.047 0.000 0.489 267 N N -0.609 118.130 118.700 0.064 0.000 3.439 267 N HA 0.177 nan 4.740 nan 0.000 0.313 267 N C 0.562 176.065 175.510 -0.013 0.000 1.598 267 N CA -0.648 52.424 53.050 0.036 0.000 0.830 267 N CB 1.438 39.882 38.487 -0.071 0.000 1.849 267 N HN -0.205 8.081 8.380 0.044 0.120 0.598 268 K N 0.139 120.517 120.400 -0.036 0.000 1.987 268 K HA -0.283 nan 4.320 nan 0.000 0.216 268 K C 0.950 177.535 176.600 -0.025 0.000 1.051 268 K CA 2.665 58.938 56.287 -0.023 0.000 0.942 268 K CB -0.245 32.244 32.500 -0.018 0.000 0.722 268 K HN 0.228 8.449 8.250 -0.049 0.000 0.444 269 K N -3.552 116.821 120.400 -0.045 0.000 2.525 269 K HA -0.053 nan 4.320 nan 0.000 0.192 269 K C -0.385 176.202 176.600 -0.020 0.000 1.029 269 K CA 0.858 57.132 56.287 -0.022 0.000 1.029 269 K CB 0.621 33.117 32.500 -0.008 0.000 0.814 269 K HN -0.503 7.904 8.250 -0.086 -0.209 0.503 270 S N -0.299 115.384 115.700 -0.028 0.000 2.128 270 S HA 0.400 nan 4.470 nan 0.000 0.157 270 S C -1.926 172.679 174.600 0.008 0.000 1.650 270 S CA -2.970 55.226 58.200 -0.007 0.000 1.269 270 S CB 0.065 63.275 63.200 0.016 0.000 1.227 270 S HN -0.696 7.521 8.310 -0.044 0.067 0.405 271 P HA -0.146 nan 4.420 nan 0.000 0.220 271 P C -0.653 176.654 177.300 0.012 0.000 1.148 271 P CA 1.390 64.497 63.100 0.012 0.000 0.803 271 P CB 0.086 31.791 31.700 0.008 0.000 0.782 272 K N -4.213 116.190 120.400 0.004 0.000 2.699 272 K HA 0.153 nan 4.320 nan 0.000 0.210 272 K C -0.372 176.223 176.600 -0.008 0.000 1.076 272 K CA -0.843 55.442 56.287 -0.003 0.000 1.109 272 K CB -0.954 31.540 32.500 -0.010 0.000 0.862 272 K HN -0.466 7.754 8.250 -0.001 0.030 0.470 273 G N 1.328 110.135 108.800 0.011 0.000 2.796 273 G HA2 -0.394 nan 3.960 nan 0.000 0.571 273 G HA3 -0.394 nan 3.960 nan 0.000 0.571 273 G C -1.550 173.302 174.900 -0.080 0.000 1.370 273 G CA 0.008 45.114 45.100 0.009 0.000 0.856 273 G HN -0.178 7.970 8.290 0.026 0.158 0.538 274 K N -0.313 119.925 120.400 -0.270 0.000 2.306 274 K HA 0.127 nan 4.320 nan 0.000 0.200 274 K C 0.235 176.683 176.600 -0.254 0.000 1.083 274 K CA 0.181 56.278 56.287 -0.317 0.000 0.959 274 K CB 1.384 33.535 32.500 -0.580 0.000 0.994 274 K HN 0.167 8.182 8.250 -0.393 0.000 0.492 275 L N 0.080 121.120 121.223 -0.305 0.000 2.416 275 L HA -0.040 nan 4.340 nan 0.000 0.272 275 L C -0.565 176.223 176.870 -0.137 0.000 1.161 275 L CA -0.399 54.335 54.840 -0.177 0.000 0.845 275 L CB 0.107 42.090 42.059 -0.127 0.000 1.119 275 L HN -0.350 7.655 8.230 -0.376 0.000 0.464 276 R N 2.234 122.644 120.500 -0.150 0.000 2.489 276 R HA -0.079 nan 4.340 nan 0.000 0.287 276 R C 0.836 176.934 176.300 -0.337 0.000 1.053 276 R CA -0.088 55.851 56.100 -0.269 0.000 1.036 276 R CB -0.478 29.552 30.300 -0.449 0.000 0.966 276 R HN -0.229 8.192 8.270 -0.101 -0.212 0.432 277 L N 6.506 127.571 121.223 -0.263 0.000 1.976 277 L HA -0.251 nan 4.340 nan 0.000 0.209 277 L C 0.633 177.369 176.870 -0.225 0.000 1.071 277 L CA 3.679 58.408 54.840 -0.186 0.000 0.746 277 L CB 0.093 42.085 42.059 -0.111 0.000 0.890 277 L HN 0.610 8.606 8.230 -0.212 0.107 0.432 278 L N -3.982 117.058 121.223 -0.305 0.000 2.131 278 L HA -0.331 nan 4.340 nan 0.000 0.210 278 L C 0.189 177.014 176.870 -0.076 0.000 1.092 278 L CA 2.651 57.409 54.840 -0.137 0.000 0.759 278 L CB 0.193 42.249 42.059 -0.005 0.000 0.903 278 L HN 0.001 8.006 8.230 -0.374 0.000 0.435 279 Y N -12.001 108.313 120.300 0.024 0.000 2.675 279 Y HA 0.177 nan 4.550 nan 0.000 0.248 279 Y C -1.274 174.637 175.900 0.018 0.000 1.161 279 Y CA -2.150 55.964 58.100 0.023 0.000 1.203 279 Y CB 0.038 38.520 38.460 0.037 0.000 1.262 279 Y HN -0.591 7.069 8.280 -1.034 0.000 0.544 280 E N -0.352 119.823 120.200 -0.041 0.000 3.596 280 E HA 0.112 nan 4.350 nan 0.000 0.188 280 E C 1.269 177.850 176.600 -0.032 0.000 1.232 280 E CA 0.965 57.368 56.400 0.005 0.000 1.460 280 E CB 1.517 31.217 29.700 0.001 0.000 1.513 280 E HN -0.619 7.620 8.360 -0.202 0.000 0.530 281 C N 1.279 120.545 119.300 -0.056 0.000 2.413 281 C HA -0.300 nan 4.460 nan 0.000 0.276 281 C C 2.005 176.995 174.990 -0.000 0.000 1.236 281 C CA 5.269 64.276 59.018 -0.018 0.000 1.735 281 C CB -1.134 26.588 27.740 -0.029 0.000 2.031 281 C HN 0.066 8.234 8.230 -0.104 0.000 0.474 282 N N -0.769 117.923 118.700 -0.013 0.000 2.216 282 N HA -0.026 nan 4.740 nan 0.000 0.183 282 N C -1.056 174.465 175.510 0.019 0.000 1.017 282 N CA 4.479 57.540 53.050 0.018 0.000 0.861 282 N CB -1.366 37.133 38.487 0.019 0.000 0.986 282 N HN 0.006 8.358 8.380 -0.047 0.000 0.428 283 P HA -0.217 nan 4.420 nan 0.000 0.215 283 P C 1.230 178.550 177.300 0.033 0.000 1.157 283 P CA 3.015 66.092 63.100 -0.039 0.000 0.863 283 P CB -0.110 31.538 31.700 -0.086 0.000 0.787 284 M N -3.437 116.176 119.600 0.020 0.000 2.132 284 M HA -0.245 nan 4.480 nan 0.000 0.263 284 M C 2.164 178.504 176.300 0.067 0.000 1.065 284 M CA 1.621 56.939 55.300 0.029 0.000 1.122 284 M CB -1.297 31.283 32.600 -0.034 0.000 1.365 284 M HN -0.419 7.869 8.290 -0.003 0.000 0.411 285 A N -0.159 122.704 122.820 0.073 0.000 1.902 285 A HA -0.291 nan 4.320 nan 0.000 0.217 285 A C 1.751 179.401 177.584 0.109 0.000 1.181 285 A CA 3.203 55.288 52.037 0.081 0.000 0.623 285 A CB -1.095 17.950 19.000 0.075 0.000 0.818 285 A HN 0.299 8.484 8.150 0.058 0.000 0.443 286 Y N -0.839 119.463 120.300 0.004 0.000 2.200 286 Y HA -0.475 nan 4.550 nan 0.000 0.290 286 Y C 1.989 177.894 175.900 0.009 0.000 1.137 286 Y CA 4.442 62.545 58.100 0.005 0.000 1.163 286 Y CB 0.371 38.825 38.460 -0.011 0.000 0.988 286 Y HN -0.160 8.258 8.280 0.229 0.000 0.518 287 V N 0.101 120.123 119.914 0.181 0.000 2.295 287 V HA -0.566 nan 4.120 nan 0.000 0.246 287 V C 1.982 178.096 176.094 0.033 0.000 1.049 287 V CA 4.708 67.071 62.300 0.105 0.000 1.024 287 V CB -0.791 31.126 31.823 0.156 0.000 0.648 287 V HN -0.045 8.275 8.190 0.218 0.000 0.447 288 M N -0.791 118.835 119.600 0.043 0.000 2.086 288 M HA -0.435 nan 4.480 nan 0.000 0.261 288 M C 1.936 178.228 176.300 -0.014 0.000 1.067 288 M CA 2.596 57.910 55.300 0.023 0.000 1.116 288 M CB -0.461 32.163 32.600 0.040 0.000 1.348 288 M HN 0.330 8.555 8.290 0.068 0.106 0.407 289 E N -0.897 119.278 120.200 -0.042 0.000 2.107 289 E HA -0.357 nan 4.350 nan 0.000 0.191 289 E C 2.790 179.320 176.600 -0.116 0.000 0.982 289 E CA 2.963 59.321 56.400 -0.071 0.000 0.809 289 E CB -0.218 29.435 29.700 -0.077 0.000 0.756 289 E HN 0.092 8.434 8.360 -0.030 0.000 0.459 290 K N -0.572 119.714 120.400 -0.191 0.000 2.360 290 K HA -0.216 nan 4.320 nan 0.000 0.201 290 K C 0.902 177.450 176.600 -0.086 0.000 1.046 290 K CA 1.783 57.960 56.287 -0.183 0.000 0.945 290 K CB -0.374 31.969 32.500 -0.262 0.000 0.750 290 K HN -0.095 8.016 8.250 -0.232 0.000 0.464 291 A N -4.979 117.807 122.820 -0.057 0.000 2.415 291 A HA 0.345 nan 4.320 nan 0.000 0.248 291 A C -0.317 177.250 177.584 -0.028 0.000 1.299 291 A CA -0.742 51.276 52.037 -0.033 0.000 0.899 291 A CB -0.652 18.338 19.000 -0.017 0.000 0.997 291 A HN -0.527 7.452 8.150 -0.058 0.136 0.506 292 G N -2.964 105.816 108.800 -0.033 0.000 2.143 292 G HA2 -0.367 nan 3.960 nan 0.000 0.249 292 G HA3 -0.367 nan 3.960 nan 0.000 0.249 292 G C -0.205 174.688 174.900 -0.011 0.000 0.981 292 G CA 0.024 45.111 45.100 -0.022 0.000 0.665 292 G HN 0.032 8.112 8.290 -0.048 0.182 0.528 293 G N -0.347 108.449 108.800 -0.008 0.000 2.642 293 G HA2 0.710 nan 3.960 nan 0.000 0.291 293 G HA3 0.710 nan 3.960 nan 0.000 0.291 293 G C -1.856 173.048 174.900 0.008 0.000 1.345 293 G CA -1.215 43.890 45.100 0.008 0.000 1.043 293 G HN -0.159 8.082 8.290 -0.015 0.040 0.528 294 L N -1.816 119.419 121.223 0.020 0.000 2.341 294 L HA 0.381 nan 4.340 nan 0.000 0.267 294 L C -2.131 174.753 176.870 0.024 0.000 1.009 294 L CA -0.965 53.884 54.840 0.014 0.000 0.819 294 L CB 4.216 46.281 42.059 0.011 0.000 1.323 294 L HN 0.058 8.307 8.230 0.031 0.000 0.425 295 A N -0.369 122.461 122.820 0.017 0.000 2.414 295 A HA 0.707 nan 4.320 nan 0.000 0.286 295 A C -2.184 175.400 177.584 0.001 0.000 1.073 295 A CA -0.568 51.483 52.037 0.024 0.000 0.727 295 A CB 2.577 21.601 19.000 0.040 0.000 1.215 295 A HN 0.067 8.363 8.150 0.009 -0.140 0.430 296 T N 4.536 119.077 114.554 -0.021 0.000 2.896 296 T HA 0.609 nan 4.350 nan 0.000 0.297 296 T C -0.207 174.441 174.700 -0.086 0.000 1.108 296 T CA -1.632 60.431 62.100 -0.061 0.000 1.004 296 T CB 3.107 71.922 68.868 -0.089 0.000 1.159 296 T HN 0.439 8.671 8.240 -0.013 0.000 0.499 297 T N 5.023 119.507 114.554 -0.117 0.000 3.067 297 T HA 0.162 nan 4.350 nan 0.000 0.261 297 T C 0.459 174.991 174.700 -0.280 0.000 1.110 297 T CA 1.748 63.764 62.100 -0.140 0.000 1.113 297 T CB 0.404 69.206 68.868 -0.111 0.000 0.917 297 T HN 0.744 8.918 8.240 -0.109 0.000 0.499 298 G N -1.158 107.403 108.800 -0.399 0.000 2.307 298 G HA2 -0.250 nan 3.960 nan 0.000 0.210 298 G HA3 -0.250 nan 3.960 nan 0.000 0.210 298 G C -1.308 173.196 174.900 -0.660 0.000 1.005 298 G CA 0.301 44.867 45.100 -0.890 0.000 0.634 298 G HN -0.312 7.758 8.290 -0.280 0.052 0.496 299 K N 0.216 120.403 120.400 -0.354 0.000 4.501 299 K HA 0.143 nan 4.320 nan 0.000 0.199 299 K C -0.157 176.366 176.600 -0.129 0.000 1.152 299 K CA -0.276 55.896 56.287 -0.191 0.000 1.896 299 K CB 0.299 32.721 32.500 -0.130 0.000 2.663 299 K HN -0.186 7.780 8.250 -0.306 0.100 0.544 300 E N -0.297 119.851 120.200 -0.088 0.000 2.425 300 E HA -0.106 nan 4.350 nan 0.000 0.258 300 E C -0.930 175.636 176.600 -0.057 0.000 1.151 300 E CA 0.061 56.426 56.400 -0.058 0.000 0.958 300 E CB 0.293 29.969 29.700 -0.039 0.000 0.968 300 E HN -0.159 8.153 8.360 -0.081 0.000 0.451 301 A N -0.636 122.163 122.820 -0.034 0.000 2.450 301 A HA 0.001 nan 4.320 nan 0.000 0.255 301 A C 1.468 179.047 177.584 -0.009 0.000 1.096 301 A CA 0.020 52.044 52.037 -0.020 0.000 0.778 301 A CB 0.518 19.515 19.000 -0.005 0.000 1.031 301 A HN 0.448 8.583 8.150 -0.026 0.000 0.494 302 V N 4.927 124.839 119.914 -0.004 0.000 2.392 302 V HA -0.385 nan 4.120 nan 0.000 0.249 302 V C 1.626 177.736 176.094 0.028 0.000 1.059 302 V CA 4.131 66.435 62.300 0.006 0.000 1.051 302 V CB -0.478 31.354 31.823 0.015 0.000 0.658 302 V HN 0.098 8.284 8.190 -0.007 0.000 0.455 303 L N -3.438 117.812 121.223 0.045 0.000 2.549 303 L HA -0.297 nan 4.340 nan 0.000 0.229 303 L C 0.722 177.631 176.870 0.065 0.000 1.158 303 L CA 2.039 56.925 54.840 0.075 0.000 0.842 303 L CB -1.084 41.033 42.059 0.096 0.000 0.952 303 L HN -0.046 8.190 8.230 0.037 0.016 0.452 304 D N -1.634 118.788 120.400 0.037 0.000 2.379 304 D HA 0.070 nan 4.640 nan 0.000 0.208 304 D C 0.050 176.359 176.300 0.016 0.000 1.065 304 D CA 0.854 54.870 54.000 0.027 0.000 0.848 304 D CB 0.912 41.721 40.800 0.015 0.000 0.949 304 D HN -0.363 7.849 8.370 0.025 0.173 0.509 305 I N 2.083 122.661 120.570 0.012 0.000 2.581 305 I HA -0.292 nan 4.170 nan 0.000 0.285 305 I C -0.716 175.402 176.117 0.002 0.000 1.129 305 I CA 0.849 62.150 61.300 0.001 0.000 1.397 305 I CB -0.003 37.993 38.000 -0.006 0.000 1.399 305 I HN -0.781 7.440 8.210 0.019 0.000 0.537 306 V N 9.052 128.962 119.914 -0.006 0.000 2.470 306 V HA -0.001 nan 4.120 nan 0.000 0.276 306 V C -1.310 174.772 176.094 -0.020 0.000 1.040 306 V CA -2.102 60.188 62.300 -0.015 0.000 1.008 306 V CB -0.627 31.185 31.823 -0.019 0.000 0.990 306 V HN 0.281 8.466 8.190 -0.007 0.000 0.477 307 P HA 0.303 nan 4.420 nan 0.000 0.271 307 P C -1.350 175.931 177.300 -0.032 0.000 1.233 307 P CA -0.189 62.894 63.100 -0.028 0.000 0.789 307 P CB 0.999 32.681 31.700 -0.029 0.000 0.951 308 T N -1.092 113.444 114.554 -0.030 0.000 3.280 308 T HA 0.156 nan 4.350 nan 0.000 0.256 308 T C -0.975 173.708 174.700 -0.028 0.000 0.995 308 T CA 0.999 63.084 62.100 -0.025 0.000 1.144 308 T CB 1.210 70.068 68.868 -0.018 0.000 1.140 308 T HN 0.437 8.946 8.240 -0.031 -0.288 0.423 309 D N 0.597 120.980 120.400 -0.028 0.000 2.248 309 D HA 0.288 nan 4.640 nan 0.000 0.246 309 D C 1.405 177.664 176.300 -0.068 0.000 1.027 309 D CA -1.622 52.359 54.000 -0.032 0.000 0.853 309 D CB 2.516 43.315 40.800 -0.002 0.000 1.243 309 D HN -0.724 7.812 8.370 -0.027 -0.182 0.462 310 I N -1.155 119.333 120.570 -0.136 0.000 2.454 310 I HA -0.236 nan 4.170 nan 0.000 0.254 310 I C 0.222 176.173 176.117 -0.276 0.000 1.156 310 I CA 2.375 63.538 61.300 -0.228 0.000 1.433 310 I CB 0.050 37.841 38.000 -0.349 0.000 1.082 310 I HN 0.495 8.630 8.210 -0.124 0.000 0.432 311 H N -2.013 117.092 119.070 0.059 0.000 2.503 311 H HA 0.285 nan 4.556 nan 0.000 0.296 311 H C -1.045 174.272 175.328 -0.018 0.000 1.097 311 H CA -2.217 53.865 56.048 0.057 0.000 1.055 311 H CB -1.395 28.423 29.762 0.092 0.000 1.580 311 H HN -0.786 7.593 8.280 -0.133 -0.179 0.546 312 Q N 1.158 120.962 119.800 0.005 0.000 2.392 312 Q HA -0.156 nan 4.340 nan 0.000 0.262 312 Q C -1.289 174.680 176.000 -0.051 0.000 1.003 312 Q CA 0.319 56.112 55.803 -0.017 0.000 0.888 312 Q CB 1.109 29.827 28.738 -0.033 0.000 1.260 312 Q HN -0.587 7.581 8.270 -0.039 0.078 0.435 313 R N 2.312 122.787 120.500 -0.041 0.000 2.674 313 R HA 0.787 nan 4.340 nan 0.000 0.266 313 R C -1.175 175.091 176.300 -0.057 0.000 1.016 313 R CA -0.909 55.154 56.100 -0.062 0.000 1.062 313 R CB 2.665 32.935 30.300 -0.050 0.000 1.142 313 R HN 0.245 8.500 8.270 -0.024 0.000 0.517 314 A N 0.416 123.199 122.820 -0.062 0.000 2.574 314 A HA 0.454 nan 4.320 nan 0.000 0.297 314 A C -3.358 174.206 177.584 -0.032 0.000 1.062 314 A CA -2.518 49.493 52.037 -0.044 0.000 0.686 314 A CB 1.936 20.910 19.000 -0.043 0.000 1.285 314 A HN 0.488 8.590 8.150 -0.079 0.000 0.403 315 P HA 0.221 nan 4.420 nan 0.000 0.275 315 P C -1.808 175.497 177.300 0.008 0.000 1.227 315 P CA -0.195 62.910 63.100 0.009 0.000 0.781 315 P CB 0.496 32.190 31.700 -0.010 0.000 0.906 316 I N 3.064 123.663 120.570 0.050 0.000 2.619 316 I HA 0.405 nan 4.170 nan 0.000 0.292 316 I C -2.265 173.887 176.117 0.058 0.000 1.100 316 I CA -1.223 60.114 61.300 0.062 0.000 1.043 316 I CB 4.252 42.322 38.000 0.118 0.000 1.239 316 I HN 0.169 8.431 8.210 0.086 0.000 0.420 317 I N 7.279 127.868 120.570 0.031 0.000 2.478 317 I HA 0.746 nan 4.170 nan 0.000 0.287 317 I C -2.058 174.098 176.117 0.066 0.000 1.042 317 I CA -0.884 60.425 61.300 0.016 0.000 1.067 317 I CB 2.360 40.323 38.000 -0.062 0.000 1.233 317 I HN 0.458 8.677 8.210 0.015 0.000 0.431 318 L N 2.404 123.712 121.223 0.142 0.000 2.376 318 L HA 0.987 nan 4.340 nan 0.000 0.258 318 L C -1.481 175.477 176.870 0.147 0.000 1.013 318 L CA -2.016 52.904 54.840 0.133 0.000 0.822 318 L CB 2.901 45.053 42.059 0.155 0.000 1.388 318 L HN 0.828 9.171 8.230 0.189 0.000 0.413 319 G N -2.141 106.722 108.800 0.106 0.000 2.302 319 G HA2 -0.078 nan 3.960 nan 0.000 0.264 319 G HA3 -0.078 nan 3.960 nan 0.000 0.264 319 G C -1.860 173.086 174.900 0.078 0.000 1.335 319 G CA 0.214 45.379 45.100 0.108 0.000 0.982 319 G HN -0.035 8.302 8.290 0.079 0.000 0.473 320 S N 2.449 118.200 115.700 0.085 0.000 2.546 320 S HA 0.095 nan 4.470 nan 0.000 0.290 320 S C -0.600 174.039 174.600 0.065 0.000 1.290 320 S CA -0.389 57.849 58.200 0.063 0.000 1.069 320 S CB -0.333 62.908 63.200 0.069 0.000 0.846 320 S HN -0.062 8.313 8.310 0.108 0.000 0.495 321 P HA -0.204 nan 4.420 nan 0.000 0.215 321 P C 1.595 178.924 177.300 0.049 0.000 1.157 321 P CA 2.760 65.882 63.100 0.037 0.000 0.874 321 P CB 0.257 31.970 31.700 0.022 0.000 0.790 322 E N -2.236 117.998 120.200 0.057 0.000 2.097 322 E HA -0.386 nan 4.350 nan 0.000 0.196 322 E C 2.557 179.218 176.600 0.102 0.000 1.000 322 E CA 3.850 60.292 56.400 0.071 0.000 0.804 322 E CB -0.421 29.323 29.700 0.073 0.000 0.740 322 E HN 0.017 8.407 8.360 0.050 0.000 0.454 323 D N -0.463 120.016 120.400 0.132 0.000 2.123 323 D HA -0.149 nan 4.640 nan 0.000 0.200 323 D C 2.434 178.808 176.300 0.122 0.000 0.976 323 D CA 3.393 57.507 54.000 0.191 0.000 0.831 323 D CB 0.180 41.138 40.800 0.264 0.000 0.974 323 D HN -0.463 7.853 8.370 0.119 0.125 0.469 324 V N 0.409 120.364 119.914 0.069 0.000 2.343 324 V HA -0.394 nan 4.120 nan 0.000 0.247 324 V C 2.231 178.325 176.094 0.000 0.000 1.051 324 V CA 4.593 66.896 62.300 0.005 0.000 1.036 324 V CB -0.845 30.987 31.823 0.014 0.000 0.654 324 V HN 0.048 8.286 8.190 0.081 0.000 0.451 325 T N 1.895 116.467 114.554 0.030 0.000 2.684 325 T HA -0.450 nan 4.350 nan 0.000 0.267 325 T C 1.282 176.010 174.700 0.048 0.000 1.036 325 T CA 5.231 67.351 62.100 0.033 0.000 1.148 325 T CB -0.655 68.236 68.868 0.038 0.000 0.863 325 T HN 0.072 8.336 8.240 0.041 0.000 0.436 326 E N 1.728 121.975 120.200 0.078 0.000 2.070 326 E HA -0.373 nan 4.350 nan 0.000 0.197 326 E C 1.883 178.539 176.600 0.094 0.000 1.004 326 E CA 3.128 59.596 56.400 0.114 0.000 0.805 326 E CB -0.099 29.720 29.700 0.198 0.000 0.744 326 E HN -0.552 7.862 8.360 0.091 0.000 0.451 327 L N -0.557 120.646 121.223 -0.033 0.000 2.141 327 L HA -0.241 nan 4.340 nan 0.000 0.209 327 L C 1.813 178.730 176.870 0.078 0.000 1.094 327 L CA 2.842 57.586 54.840 -0.160 0.000 0.763 327 L CB -0.100 41.654 42.059 -0.509 0.000 0.908 327 L HN -0.589 7.606 8.230 -0.058 0.000 0.437 328 L N -1.448 119.818 121.223 0.071 0.000 2.093 328 L HA -0.479 nan 4.340 nan 0.000 0.208 328 L C 2.230 179.176 176.870 0.126 0.000 1.085 328 L CA 3.387 58.292 54.840 0.108 0.000 0.755 328 L CB -0.772 41.304 42.059 0.028 0.000 0.904 328 L HN 0.177 8.332 8.230 0.020 0.086 0.435 329 E N -0.641 119.611 120.200 0.086 0.000 2.077 329 E HA -0.347 nan 4.350 nan 0.000 0.193 329 E C 2.790 179.440 176.600 0.084 0.000 0.989 329 E CA 3.083 59.526 56.400 0.071 0.000 0.800 329 E CB -0.416 29.317 29.700 0.054 0.000 0.746 329 E HN 0.005 8.407 8.360 0.071 0.000 0.452 330 I N -0.582 120.044 120.570 0.094 0.000 2.394 330 I HA -0.482 nan 4.170 nan 0.000 0.251 330 I C 1.865 178.061 176.117 0.131 0.000 1.136 330 I CA 3.873 65.231 61.300 0.098 0.000 1.425 330 I CB -0.305 37.737 38.000 0.070 0.000 1.079 330 I HN -0.380 7.885 8.210 0.092 0.000 0.425 331 Y N -0.749 119.593 120.300 0.071 0.000 2.293 331 Y HA -0.467 nan 4.550 nan 0.000 0.291 331 Y C 2.887 178.832 175.900 0.076 0.000 1.137 331 Y CA 4.257 62.396 58.100 0.065 0.000 1.202 331 Y CB -0.475 37.981 38.460 -0.006 0.000 0.990 331 Y HN -0.223 8.103 8.280 0.263 0.112 0.537 332 Q N -1.007 118.908 119.800 0.192 0.000 2.061 332 Q HA -0.416 nan 4.340 nan 0.000 0.204 332 Q C 1.389 177.422 176.000 0.055 0.000 0.984 332 Q CA 2.750 58.614 55.803 0.102 0.000 0.846 332 Q CB -0.204 28.570 28.738 0.059 0.000 0.902 332 Q HN -0.103 8.194 8.270 0.186 0.085 0.421 333 K N -2.354 118.051 120.400 0.009 0.000 2.103 333 K HA -0.266 nan 4.320 nan 0.000 0.207 333 K C 1.107 177.579 176.600 -0.213 0.000 1.048 333 K CA 1.859 58.060 56.287 -0.143 0.000 0.930 333 K CB 0.434 32.768 32.500 -0.276 0.000 0.716 333 K HN -0.686 7.588 8.250 0.040 0.000 0.444 334 H N -0.217 118.847 119.070 -0.010 0.000 2.572 334 H HA 0.152 nan 4.556 nan 0.000 0.248 334 H C -2.069 173.272 175.328 0.022 0.000 1.397 334 H CA -1.275 54.766 56.048 -0.012 0.000 1.319 334 H CB -0.915 28.817 29.762 -0.050 0.000 1.452 334 H HN -0.688 7.653 8.280 0.174 0.044 0.535 335 A N 0.000 122.881 122.820 0.101 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.091 52.037 0.091 0.000 0.836 335 A CB 0.000 19.050 19.000 0.083 0.000 0.831 335 A HN 0.000 8.183 8.150 0.054 0.000 0.486