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 1fbp_1_A DATA FIRST_RESID 6 DATA SEQUENCE FDTNIVTLTR FVMEQGRKAR GTGEMTQLLN SLCTAVKAIS TAVRKAGIAX 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 0.000 175.806 175.800 0.009 0.000 0.967 6 F CA 0.000 58.004 58.000 0.007 0.000 1.383 6 F CB 0.000 39.003 39.000 0.006 0.000 1.145 7 D N 0.635 121.124 120.400 0.149 0.000 2.792 7 D HA 0.056 nan 4.640 nan 0.000 0.335 7 D C -1.414 174.924 176.300 0.064 0.000 1.353 7 D CA -0.547 53.512 54.000 0.098 0.000 0.839 7 D CB 1.879 42.729 40.800 0.084 0.000 1.396 7 D HN -0.096 8.336 8.370 0.102 0.000 0.479 8 T N 1.430 116.018 114.554 0.056 0.000 3.060 8 T HA 0.128 nan 4.350 nan 0.000 0.367 8 T C -0.739 173.993 174.700 0.054 0.000 1.229 8 T CA -0.574 61.555 62.100 0.048 0.000 1.104 8 T CB -0.563 68.333 68.868 0.046 0.000 1.083 8 T HN -0.050 8.226 8.240 0.060 0.000 0.524 9 N N 6.854 125.581 118.700 0.044 0.000 2.070 9 N HA -0.419 nan 4.740 nan 0.000 0.274 9 N C 1.632 177.179 175.510 0.061 0.000 1.292 9 N CA 0.583 53.659 53.050 0.043 0.000 1.022 9 N CB -0.004 38.501 38.487 0.030 0.000 1.373 9 N HN 0.397 8.798 8.380 0.035 0.000 0.497 10 I N -4.548 116.059 120.570 0.062 0.000 3.931 10 I HA -0.659 nan 4.170 nan 0.000 0.141 10 I C -0.281 175.894 176.117 0.097 0.000 0.590 10 I CA 2.789 64.131 61.300 0.071 0.000 1.096 10 I CB -1.244 36.793 38.000 0.062 0.000 0.947 10 I HN -0.099 8.132 8.210 0.056 0.012 0.238 11 V N 1.587 121.573 119.914 0.120 0.000 2.277 11 V HA 0.273 nan 4.120 nan 0.000 0.269 11 V C -0.419 175.809 176.094 0.222 0.000 1.036 11 V CA -1.651 60.758 62.300 0.181 0.000 0.821 11 V CB -1.175 30.773 31.823 0.208 0.000 1.052 11 V HN -0.118 8.085 8.190 0.103 0.049 0.462 12 T N 3.951 118.622 114.554 0.194 0.000 2.849 12 T HA 0.528 nan 4.350 nan 0.000 0.284 12 T C 0.570 175.381 174.700 0.185 0.000 1.004 12 T CA -0.857 61.358 62.100 0.191 0.000 1.021 12 T CB 1.874 70.814 68.868 0.121 0.000 1.013 12 T HN -0.259 8.077 8.240 0.160 0.000 0.527 13 L N 1.518 122.771 121.223 0.051 0.000 2.012 13 L HA -0.292 nan 4.340 nan 0.000 0.210 13 L C 1.232 178.048 176.870 -0.090 0.000 1.073 13 L CA 4.060 58.718 54.840 -0.305 0.000 0.748 13 L CB -0.293 41.457 42.059 -0.516 0.000 0.891 13 L HN 0.584 8.894 8.230 0.134 0.000 0.431 14 T N 0.169 114.710 114.554 -0.021 0.000 2.665 14 T HA -0.481 nan 4.350 nan 0.000 0.268 14 T C 2.102 176.819 174.700 0.029 0.000 1.035 14 T CA 4.815 66.912 62.100 -0.004 0.000 1.151 14 T CB -0.785 68.089 68.868 0.011 0.000 0.862 14 T HN 0.085 8.327 8.240 0.004 0.000 0.438 15 R N 1.678 122.218 120.500 0.067 0.000 2.080 15 R HA -0.360 nan 4.340 nan 0.000 0.236 15 R C 1.517 177.877 176.300 0.100 0.000 1.137 15 R CA 3.254 59.400 56.100 0.077 0.000 0.943 15 R CB -0.186 30.174 30.300 0.100 0.000 0.846 15 R HN -0.794 7.521 8.270 0.075 0.000 0.431 16 F N -0.306 119.657 119.950 0.022 0.000 2.091 16 F HA -0.421 nan 4.527 nan 0.000 0.299 16 F C 1.913 177.708 175.800 -0.007 0.000 1.103 16 F CA 3.819 61.846 58.000 0.045 0.000 1.228 16 F CB 0.011 39.095 39.000 0.140 0.000 0.984 16 F HN -0.320 8.163 8.300 0.304 0.000 0.477 17 V N -0.386 119.592 119.914 0.106 0.000 2.295 17 V HA -0.555 nan 4.120 nan 0.000 0.246 17 V C 1.856 177.897 176.094 -0.089 0.000 1.049 17 V CA 4.738 67.030 62.300 -0.014 0.000 1.024 17 V CB -0.730 31.082 31.823 -0.018 0.000 0.648 17 V HN 0.182 8.478 8.190 0.178 0.000 0.447 18 M N -0.358 119.208 119.600 -0.057 0.000 2.086 18 M HA -0.459 nan 4.480 nan 0.000 0.261 18 M C 1.725 177.977 176.300 -0.079 0.000 1.067 18 M CA 2.846 58.113 55.300 -0.055 0.000 1.116 18 M CB -0.469 32.114 32.600 -0.028 0.000 1.348 18 M HN -0.153 8.121 8.290 -0.026 0.000 0.407 19 E N -1.025 119.116 120.200 -0.100 0.000 2.058 19 E HA -0.460 nan 4.350 nan 0.000 0.194 19 E C 2.583 179.082 176.600 -0.167 0.000 0.997 19 E CA 3.288 59.616 56.400 -0.120 0.000 0.801 19 E CB -0.328 29.295 29.700 -0.129 0.000 0.746 19 E HN 0.049 8.360 8.360 -0.081 0.000 0.450 20 Q N -2.470 117.167 119.800 -0.271 0.000 2.291 20 Q HA -0.164 nan 4.340 nan 0.000 0.205 20 Q C 3.010 178.931 176.000 -0.132 0.000 0.970 20 Q CA 1.912 57.566 55.803 -0.248 0.000 0.876 20 Q CB -0.614 27.907 28.738 -0.361 0.000 0.935 20 Q HN 0.058 8.121 8.270 -0.345 0.000 0.455 21 G N -0.581 108.156 108.800 -0.105 0.000 2.430 21 G HA2 -0.280 nan 3.960 nan 0.000 0.216 21 G HA3 -0.280 nan 3.960 nan 0.000 0.216 21 G C 0.933 175.807 174.900 -0.044 0.000 1.146 21 G CA 1.308 46.372 45.100 -0.060 0.000 0.793 21 G HN 0.313 8.414 8.290 -0.121 0.116 0.537 22 R N 1.639 122.108 120.500 -0.052 0.000 2.062 22 R HA -0.222 nan 4.340 nan 0.000 0.229 22 R C 3.031 179.311 176.300 -0.034 0.000 1.128 22 R CA 3.555 59.633 56.100 -0.037 0.000 0.960 22 R CB 0.026 30.303 30.300 -0.038 0.000 0.855 22 R HN -0.121 7.994 8.270 -0.068 0.113 0.432 23 K N -0.997 119.374 120.400 -0.047 0.000 2.147 23 K HA -0.285 nan 4.320 nan 0.000 0.205 23 K C 0.935 177.520 176.600 -0.025 0.000 1.049 23 K CA 2.570 58.834 56.287 -0.038 0.000 0.936 23 K CB -0.059 32.408 32.500 -0.055 0.000 0.722 23 K HN -0.164 8.046 8.250 -0.066 0.000 0.446 24 A N -4.569 118.237 122.820 -0.024 0.000 2.307 24 A HA 0.077 nan 4.320 nan 0.000 0.218 24 A C -0.224 177.361 177.584 0.002 0.000 1.228 24 A CA -0.518 51.516 52.037 -0.006 0.000 0.857 24 A CB 0.055 19.054 19.000 -0.002 0.000 0.897 24 A HN -0.738 7.390 8.150 -0.037 0.000 0.495 25 R N -2.112 118.386 120.500 -0.003 0.000 3.322 25 R HA -0.410 nan 4.340 nan 0.000 0.253 25 R C 0.360 176.666 176.300 0.010 0.000 0.987 25 R CA 0.478 56.580 56.100 0.002 0.000 0.666 25 R CB -2.808 27.495 30.300 0.005 0.000 1.072 25 R HN -0.366 7.702 8.270 -0.011 0.195 0.447 26 G N -2.494 106.312 108.800 0.010 0.000 2.572 26 G HA2 0.044 nan 3.960 nan 0.000 0.261 26 G HA3 0.044 nan 3.960 nan 0.000 0.261 26 G C 0.552 175.466 174.900 0.023 0.000 1.197 26 G CA -0.005 45.110 45.100 0.025 0.000 0.870 26 G HN -0.227 8.063 8.290 -0.000 0.000 0.548 27 T N 0.877 115.453 114.554 0.037 0.000 3.051 27 T HA -0.088 nan 4.350 nan 0.000 0.269 27 T C 1.096 175.813 174.700 0.028 0.000 1.127 27 T CA 1.198 63.318 62.100 0.033 0.000 1.107 27 T CB -0.222 68.674 68.868 0.047 0.000 0.898 27 T HN 0.545 8.815 8.240 0.050 0.000 0.517 28 G N -0.500 108.315 108.800 0.024 0.000 2.157 28 G HA2 -0.379 nan 3.960 nan 0.000 0.248 28 G HA3 -0.379 nan 3.960 nan 0.000 0.248 28 G C 0.062 174.978 174.900 0.026 0.000 0.979 28 G CA 0.146 45.254 45.100 0.013 0.000 0.650 28 G HN 0.254 8.467 8.290 0.023 0.091 0.529 29 E N -0.283 119.953 120.200 0.061 0.000 2.086 29 E HA -0.227 nan 4.350 nan 0.000 0.190 29 E C 0.939 177.562 176.600 0.038 0.000 0.975 29 E CA 1.695 58.154 56.400 0.098 0.000 0.813 29 E CB -0.216 29.595 29.700 0.185 0.000 0.768 29 E HN 0.183 8.534 8.360 0.073 0.053 0.457 30 M N -1.045 118.546 119.600 -0.016 0.000 2.229 30 M HA -0.163 nan 4.480 nan 0.000 0.264 30 M C 1.341 177.542 176.300 -0.165 0.000 1.063 30 M CA 4.012 59.175 55.300 -0.229 0.000 1.114 30 M CB -0.481 31.970 32.600 -0.247 0.000 1.387 30 M HN 0.180 8.507 8.290 0.061 0.000 0.420 31 T N 2.191 116.691 114.554 -0.089 0.000 2.708 31 T HA -0.341 nan 4.350 nan 0.000 0.266 31 T C 2.234 176.887 174.700 -0.079 0.000 1.037 31 T CA 4.440 66.492 62.100 -0.080 0.000 1.146 31 T CB -0.828 68.009 68.868 -0.051 0.000 0.865 31 T HN 0.042 8.247 8.240 -0.058 0.000 0.435 32 Q N 1.071 120.841 119.800 -0.050 0.000 2.096 32 Q HA -0.310 nan 4.340 nan 0.000 0.204 32 Q C 2.344 178.302 176.000 -0.070 0.000 0.982 32 Q CA 2.971 58.753 55.803 -0.035 0.000 0.850 32 Q CB -0.575 28.172 28.738 0.014 0.000 0.901 32 Q HN -0.607 7.645 8.270 -0.030 0.000 0.422 33 L N 0.775 121.936 121.223 -0.103 0.000 1.989 33 L HA -0.284 nan 4.340 nan 0.000 0.211 33 L C 1.746 178.487 176.870 -0.215 0.000 1.071 33 L CA 3.100 57.843 54.840 -0.161 0.000 0.749 33 L CB -0.319 41.601 42.059 -0.231 0.000 0.890 33 L HN 0.007 8.182 8.230 -0.090 0.000 0.431 34 L N -3.111 117.979 121.223 -0.222 0.000 2.275 34 L HA -0.480 nan 4.340 nan 0.000 0.215 34 L C 2.342 179.078 176.870 -0.223 0.000 1.119 34 L CA 3.043 57.733 54.840 -0.251 0.000 0.790 34 L CB -0.961 40.975 42.059 -0.205 0.000 0.919 34 L HN 0.214 8.320 8.230 -0.206 0.000 0.443 35 N N 0.228 118.833 118.700 -0.157 0.000 2.207 35 N HA -0.249 nan 4.740 nan 0.000 0.182 35 N C 2.348 177.786 175.510 -0.120 0.000 1.020 35 N CA 3.336 56.315 53.050 -0.119 0.000 0.858 35 N CB 0.182 38.625 38.487 -0.074 0.000 0.991 35 N HN 0.224 8.493 8.380 -0.138 0.028 0.427 36 S N 1.852 117.475 115.700 -0.128 0.000 2.368 36 S HA -0.279 nan 4.470 nan 0.000 0.225 36 S C 1.888 176.377 174.600 -0.186 0.000 1.030 36 S CA 3.911 62.032 58.200 -0.132 0.000 0.999 36 S CB -0.245 62.880 63.200 -0.125 0.000 0.844 36 S HN -0.118 8.120 8.310 -0.120 0.000 0.459 37 L N 0.729 121.787 121.223 -0.275 0.000 2.046 37 L HA -0.197 nan 4.340 nan 0.000 0.208 37 L C 1.888 178.600 176.870 -0.264 0.000 1.077 37 L CA 2.518 57.140 54.840 -0.363 0.000 0.747 37 L CB -1.558 40.111 42.059 -0.652 0.000 0.896 37 L HN 0.018 8.074 8.230 -0.290 0.000 0.432 38 C N -0.081 119.078 119.300 -0.235 0.000 2.413 38 C HA -0.462 nan 4.460 nan 0.000 0.276 38 C C 2.026 177.029 174.990 0.022 0.000 1.248 38 C CA 4.170 63.116 59.018 -0.121 0.000 1.742 38 C CB -1.715 25.948 27.740 -0.130 0.000 2.017 38 C HN -0.307 7.764 8.230 -0.265 0.000 0.481 39 T N 1.678 116.219 114.554 -0.023 0.000 2.821 39 T HA -0.323 nan 4.350 nan 0.000 0.267 39 T C 1.768 176.464 174.700 -0.007 0.000 1.046 39 T CA 5.029 67.127 62.100 -0.003 0.000 1.139 39 T CB -0.502 68.349 68.868 -0.028 0.000 0.871 39 T HN -0.214 7.988 8.240 -0.063 0.000 0.454 40 A N 1.272 124.065 122.820 -0.045 0.000 1.873 40 A HA -0.157 nan 4.320 nan 0.000 0.215 40 A C 1.620 179.210 177.584 0.010 0.000 1.186 40 A CA 3.330 55.337 52.037 -0.051 0.000 0.616 40 A CB -0.782 18.147 19.000 -0.118 0.000 0.823 40 A HN -0.320 7.762 8.150 -0.079 0.020 0.442 41 V N -0.941 119.011 119.914 0.065 0.000 2.515 41 V HA -0.485 nan 4.120 nan 0.000 0.250 41 V C 2.272 178.499 176.094 0.222 0.000 1.058 41 V CA 4.614 67.038 62.300 0.206 0.000 1.064 41 V CB -1.095 30.876 31.823 0.247 0.000 0.675 41 V HN 0.171 8.371 8.190 0.015 0.000 0.461 42 K N -0.971 119.537 120.400 0.179 0.000 2.103 42 K HA -0.285 nan 4.320 nan 0.000 0.204 42 K C 1.986 178.584 176.600 -0.002 0.000 1.052 42 K CA 3.576 59.907 56.287 0.074 0.000 0.945 42 K CB -0.303 32.221 32.500 0.040 0.000 0.722 42 K HN -0.348 8.013 8.250 0.185 0.000 0.443 43 A N 0.070 122.884 122.820 -0.010 0.000 1.930 43 A HA -0.168 nan 4.320 nan 0.000 0.217 43 A C 2.198 179.736 177.584 -0.077 0.000 1.175 43 A CA 2.990 55.003 52.037 -0.041 0.000 0.627 43 A CB -0.728 18.251 19.000 -0.035 0.000 0.815 43 A HN -0.233 7.922 8.150 0.008 0.000 0.443 44 I N -2.116 118.398 120.570 -0.094 0.000 2.252 44 I HA -0.580 nan 4.170 nan 0.000 0.245 44 I C 1.667 177.543 176.117 -0.403 0.000 1.102 44 I CA 4.165 65.339 61.300 -0.210 0.000 1.385 44 I CB -0.204 37.689 38.000 -0.178 0.000 1.064 44 I HN 0.361 8.545 8.210 -0.043 0.000 0.414 45 S N -0.598 114.876 115.700 -0.378 0.000 2.359 45 S HA -0.454 nan 4.470 nan 0.000 0.224 45 S C 2.070 176.553 174.600 -0.195 0.000 1.035 45 S CA 4.632 62.625 58.200 -0.344 0.000 1.018 45 S CB -0.102 63.088 63.200 -0.017 0.000 0.876 45 S HN 0.226 8.322 8.310 -0.177 0.109 0.448 46 T N 3.551 118.030 114.554 -0.126 0.000 2.684 46 T HA -0.377 nan 4.350 nan 0.000 0.267 46 T C 1.784 176.426 174.700 -0.097 0.000 1.036 46 T CA 4.548 66.593 62.100 -0.091 0.000 1.148 46 T CB -0.430 68.397 68.868 -0.069 0.000 0.863 46 T HN -0.511 7.665 8.240 -0.107 0.000 0.436 47 A N 0.229 122.980 122.820 -0.115 0.000 1.969 47 A HA -0.101 nan 4.320 nan 0.000 0.218 47 A C 2.181 179.701 177.584 -0.106 0.000 1.169 47 A CA 2.716 54.694 52.037 -0.098 0.000 0.635 47 A CB -0.757 18.186 19.000 -0.094 0.000 0.810 47 A HN -0.500 7.572 8.150 -0.129 0.000 0.445 48 V N -1.384 118.432 119.914 -0.164 0.000 2.427 48 V HA -0.286 nan 4.120 nan 0.000 0.248 48 V C 1.780 177.830 176.094 -0.073 0.000 1.051 48 V CA 3.174 65.391 62.300 -0.139 0.000 1.048 48 V CB -0.320 31.338 31.823 -0.276 0.000 0.666 48 V HN 0.081 8.131 8.190 -0.233 0.000 0.456 49 R N -3.383 117.074 120.500 -0.072 0.000 2.189 49 R HA -0.141 nan 4.340 nan 0.000 0.218 49 R C 0.874 177.155 176.300 -0.031 0.000 1.074 49 R CA 0.709 56.786 56.100 -0.038 0.000 0.991 49 R CB 0.059 30.338 30.300 -0.035 0.000 0.883 49 R HN -0.404 7.804 8.270 -0.103 0.000 0.457 50 K N 0.111 120.489 120.400 -0.037 0.000 2.419 50 K HA 0.164 nan 4.320 nan 0.000 0.244 50 K C -0.947 175.637 176.600 -0.027 0.000 1.045 50 K CA -1.219 55.051 56.287 -0.027 0.000 1.004 50 K CB -0.084 32.399 32.500 -0.028 0.000 1.376 50 K HN -0.635 7.586 8.250 -0.048 0.000 0.460 51 A N 2.932 125.739 122.820 -0.021 0.000 2.281 51 A HA 0.025 nan 4.320 nan 0.000 0.231 51 A C -0.437 177.139 177.584 -0.014 0.000 1.317 51 A CA -0.229 51.797 52.037 -0.019 0.000 0.959 51 A CB -1.002 17.991 19.000 -0.011 0.000 0.900 51 A HN 0.546 8.686 8.150 -0.016 0.000 0.497 52 G N -1.861 106.930 108.800 -0.015 0.000 2.823 52 G HA2 -0.051 nan 3.960 nan 0.000 0.235 52 G HA3 -0.051 nan 3.960 nan 0.000 0.235 52 G C -0.846 174.047 174.900 -0.011 0.000 3.696 52 G CA 0.012 45.105 45.100 -0.012 0.000 0.652 52 G HN -0.515 7.663 8.290 -0.018 0.100 0.431 53 I N -1.909 118.654 120.570 -0.013 0.000 5.068 53 I HA -0.077 nan 4.170 nan 0.000 0.349 53 I C 0.548 176.656 176.117 -0.016 0.000 0.682 53 I CA 0.196 61.489 61.300 -0.012 0.000 1.616 53 I CB -0.045 37.948 38.000 -0.012 0.000 3.108 53 I HN 0.271 8.471 8.210 -0.016 0.000 0.978 69 Q N -1.475 118.326 119.800 0.001 0.000 2.189 69 Q HA 0.221 nan 4.340 nan 0.000 0.223 69 Q C 0.798 176.799 176.000 0.002 0.000 0.828 69 Q CA 0.206 56.008 55.803 -0.001 0.000 0.967 69 Q CB 1.311 30.047 28.738 -0.003 0.000 1.139 69 Q HN 0.306 8.578 8.270 0.003 0.000 0.497 70 V N 0.096 120.014 119.914 0.006 0.000 2.365 70 V HA -0.085 nan 4.120 nan 0.000 0.232 70 V C -0.277 175.822 176.094 0.009 0.000 1.065 70 V CA 2.497 64.803 62.300 0.011 0.000 1.054 70 V CB 0.847 32.678 31.823 0.014 0.000 0.685 70 V HN -0.625 7.704 8.190 0.006 -0.135 0.480 71 K N -0.134 120.271 120.400 0.008 0.000 2.278 71 K HA -0.165 nan 4.320 nan 0.000 0.289 71 K C -0.904 175.698 176.600 0.004 0.000 1.080 71 K CA 1.475 57.766 56.287 0.006 0.000 0.934 71 K CB -0.708 31.795 32.500 0.005 0.000 1.093 71 K HN -0.283 8.231 8.250 0.008 -0.259 0.459 72 K N 3.442 123.844 120.400 0.003 0.000 1.302 72 K HA -0.168 nan 4.320 nan 0.000 0.165 72 K C -0.157 176.443 176.600 -0.001 0.000 2.401 72 K CA 1.407 57.695 56.287 0.001 0.000 1.170 72 K CB -0.227 32.272 32.500 -0.002 0.000 2.673 72 K HN 0.314 8.800 8.250 0.005 -0.232 0.315 73 L N 1.036 122.257 121.223 -0.002 0.000 2.093 73 L HA -0.258 nan 4.340 nan 0.000 0.208 73 L C 0.953 177.824 176.870 0.002 0.000 1.085 73 L CA 3.379 58.215 54.840 -0.007 0.000 0.755 73 L CB -0.327 41.725 42.059 -0.012 0.000 0.904 73 L HN 0.373 8.412 8.230 -0.000 0.191 0.435 74 D N -0.346 120.061 120.400 0.012 0.000 2.144 74 D HA -0.316 nan 4.640 nan 0.000 0.199 74 D C 2.322 178.637 176.300 0.024 0.000 0.984 74 D CA 3.227 57.242 54.000 0.024 0.000 0.834 74 D CB -1.360 39.453 40.800 0.022 0.000 0.955 74 D HN -0.139 8.237 8.370 0.011 0.000 0.465 75 V N 0.497 120.420 119.914 0.015 0.000 2.307 75 V HA -0.300 nan 4.120 nan 0.000 0.245 75 V C 1.877 177.980 176.094 0.016 0.000 1.045 75 V CA 3.903 66.212 62.300 0.015 0.000 1.024 75 V CB -0.711 31.117 31.823 0.008 0.000 0.651 75 V HN -0.487 7.654 8.190 0.011 0.056 0.449 76 L N -1.061 120.165 121.223 0.006 0.000 2.046 76 L HA -0.410 nan 4.340 nan 0.000 0.208 76 L C 1.664 178.535 176.870 0.002 0.000 1.077 76 L CA 3.573 58.412 54.840 -0.002 0.000 0.747 76 L CB -0.382 41.669 42.059 -0.014 0.000 0.896 76 L HN 0.289 8.338 8.230 0.003 0.182 0.432 77 S N -0.141 115.565 115.700 0.010 0.000 2.359 77 S HA -0.479 nan 4.470 nan 0.000 0.224 77 S C 2.016 176.650 174.600 0.057 0.000 1.035 77 S CA 4.717 62.933 58.200 0.025 0.000 1.018 77 S CB -0.713 62.515 63.200 0.046 0.000 0.876 77 S HN 0.303 8.618 8.310 0.009 0.000 0.448 78 N N 0.963 119.712 118.700 0.080 0.000 2.058 78 N HA -0.299 nan 4.740 nan 0.000 0.191 78 N C 1.705 177.270 175.510 0.091 0.000 1.037 78 N CA 3.102 56.234 53.050 0.135 0.000 0.848 78 N CB -0.079 38.467 38.487 0.099 0.000 1.021 78 N HN -0.336 7.996 8.380 0.060 0.084 0.422 79 D N 0.575 121.001 120.400 0.044 0.000 2.123 79 D HA -0.264 nan 4.640 nan 0.000 0.196 79 D C 2.752 179.045 176.300 -0.012 0.000 0.992 79 D CA 3.632 57.642 54.000 0.017 0.000 0.833 79 D CB -0.228 40.577 40.800 0.008 0.000 0.954 79 D HN -0.155 8.238 8.370 0.038 0.000 0.455 80 L N -0.724 120.486 121.223 -0.023 0.000 2.017 80 L HA -0.356 nan 4.340 nan 0.000 0.208 80 L C 2.199 179.011 176.870 -0.096 0.000 1.073 80 L CA 3.343 58.153 54.840 -0.050 0.000 0.745 80 L CB -0.193 41.839 42.059 -0.046 0.000 0.894 80 L HN 0.297 8.415 8.230 -0.011 0.105 0.432 81 V N -0.097 119.737 119.914 -0.132 0.000 2.295 81 V HA -0.475 nan 4.120 nan 0.000 0.246 81 V C 2.131 178.033 176.094 -0.320 0.000 1.049 81 V CA 4.503 66.614 62.300 -0.316 0.000 1.024 81 V CB -0.786 30.695 31.823 -0.569 0.000 0.648 81 V HN -0.183 7.963 8.190 -0.073 0.000 0.447 82 I N -0.752 119.723 120.570 -0.158 0.000 2.099 82 I HA -0.697 nan 4.170 nan 0.000 0.239 82 I C 1.654 177.721 176.117 -0.083 0.000 1.066 82 I CA 4.711 65.975 61.300 -0.060 0.000 1.324 82 I CB -0.496 37.542 38.000 0.063 0.000 1.037 82 I HN 0.217 8.388 8.210 -0.065 0.000 0.401 83 N N -0.338 118.321 118.700 -0.069 0.000 2.084 83 N HA -0.275 nan 4.740 nan 0.000 0.190 83 N C 2.632 178.085 175.510 -0.095 0.000 1.030 83 N CA 3.843 56.850 53.050 -0.071 0.000 0.849 83 N CB 0.066 38.522 38.487 -0.051 0.000 1.012 83 N HN -0.304 8.043 8.380 -0.055 0.000 0.423 84 V N 0.783 120.634 119.914 -0.105 0.000 2.427 84 V HA -0.292 nan 4.120 nan 0.000 0.248 84 V C 1.411 177.424 176.094 -0.136 0.000 1.051 84 V CA 3.766 66.001 62.300 -0.109 0.000 1.048 84 V CB -0.721 31.036 31.823 -0.110 0.000 0.666 84 V HN -0.092 8.034 8.190 -0.107 0.000 0.456 85 L N -2.829 118.291 121.223 -0.171 0.000 2.056 85 L HA -0.401 nan 4.340 nan 0.000 0.207 85 L C 2.151 178.934 176.870 -0.146 0.000 1.078 85 L CA 2.871 57.611 54.840 -0.168 0.000 0.749 85 L CB -0.356 41.584 42.059 -0.197 0.000 0.901 85 L HN -0.133 7.982 8.230 -0.191 0.000 0.433 86 K N 0.122 120.432 120.400 -0.151 0.000 2.044 86 K HA -0.432 nan 4.320 nan 0.000 0.210 86 K C 2.859 179.247 176.600 -0.353 0.000 1.049 86 K CA 3.646 59.808 56.287 -0.209 0.000 0.927 86 K CB -0.305 32.089 32.500 -0.177 0.000 0.713 86 K HN 0.339 8.510 8.250 -0.132 0.000 0.443 87 S N -3.096 112.445 115.700 -0.265 0.000 2.528 87 S HA -0.183 nan 4.470 nan 0.000 0.244 87 S C 0.874 175.410 174.600 -0.106 0.000 0.982 87 S CA 2.393 60.454 58.200 -0.232 0.000 0.953 87 S CB -0.846 62.308 63.200 -0.077 0.000 0.754 87 S HN -0.222 7.978 8.310 -0.184 0.000 0.529 88 S N 0.783 116.421 115.700 -0.103 0.000 2.436 88 S HA -0.158 nan 4.470 nan 0.000 0.228 88 S C 0.664 175.366 174.600 0.171 0.000 1.014 88 S CA 1.224 59.439 58.200 0.025 0.000 0.950 88 S CB 0.856 64.040 63.200 -0.025 0.000 0.784 88 S HN -0.321 7.704 8.310 -0.155 0.192 0.504 89 F N -1.846 118.105 119.950 0.002 0.000 3.018 89 F HA -0.338 nan 4.527 nan 0.000 0.287 89 F C -0.702 175.120 175.800 0.037 0.000 0.813 89 F CA 0.842 58.852 58.000 0.015 0.000 1.209 89 F CB -1.775 37.231 39.000 0.010 0.000 1.321 89 F HN -0.256 7.718 8.300 -0.294 0.150 0.477 90 A N -3.991 118.894 122.820 0.110 0.000 2.469 90 A HA 0.274 nan 4.320 nan 0.000 0.245 90 A C -1.789 175.906 177.584 0.185 0.000 1.221 90 A CA 0.119 52.256 52.037 0.166 0.000 0.946 90 A CB 1.538 20.623 19.000 0.141 0.000 1.049 90 A HN -0.150 7.994 8.150 0.035 0.027 0.529 91 T N -5.496 109.115 114.554 0.095 0.000 2.930 91 T HA 0.679 nan 4.350 nan 0.000 0.290 91 T C 0.309 175.048 174.700 0.064 0.000 1.052 91 T CA -2.138 60.027 62.100 0.108 0.000 1.017 91 T CB 2.811 71.725 68.868 0.075 0.000 1.137 91 T HN -0.513 7.747 8.240 0.034 0.000 0.511 92 C N -2.254 117.085 119.300 0.066 0.000 3.449 92 C HA 0.583 nan 4.460 nan 0.000 0.404 92 C C -0.982 174.033 174.990 0.041 0.000 1.383 92 C CA -0.495 58.545 59.018 0.037 0.000 1.936 92 C CB 1.547 29.299 27.740 0.020 0.000 2.738 92 C HN 0.852 9.041 8.230 0.091 0.096 0.663 93 V N 0.809 120.763 119.914 0.067 0.000 2.808 93 V HA 0.670 nan 4.120 nan 0.000 0.308 93 V C -2.633 173.530 176.094 0.115 0.000 1.099 93 V CA -0.092 62.250 62.300 0.070 0.000 0.920 93 V CB 3.287 35.142 31.823 0.053 0.000 1.014 93 V HN -0.823 7.420 8.190 0.090 0.000 0.425 94 L N 4.936 126.232 121.223 0.122 0.000 2.385 94 L HA 0.821 nan 4.340 nan 0.000 0.273 94 L C -1.686 175.243 176.870 0.099 0.000 0.990 94 L CA -1.047 53.914 54.840 0.203 0.000 0.821 94 L CB 3.278 45.512 42.059 0.292 0.000 1.279 94 L HN 0.746 8.921 8.230 0.089 0.108 0.412 95 V N 4.375 124.297 119.914 0.014 0.000 2.444 95 V HA 0.442 nan 4.120 nan 0.000 0.294 95 V C -1.273 174.521 176.094 -0.500 0.000 1.022 95 V CA -0.672 61.555 62.300 -0.123 0.000 0.850 95 V CB 2.639 34.459 31.823 -0.004 0.000 0.992 95 V HN 0.562 8.803 8.190 0.086 0.000 0.426 96 T N 7.168 121.392 114.554 -0.550 0.000 2.932 96 T HA 0.478 nan 4.350 nan 0.000 0.289 96 T C 0.280 174.571 174.700 -0.682 0.000 1.039 96 T CA -1.030 60.540 62.100 -0.883 0.000 1.024 96 T CB 2.324 70.838 68.868 -0.589 0.000 1.090 96 T HN 0.155 8.227 8.240 -0.280 0.000 0.496 97 E N 3.749 123.388 120.200 -0.935 0.000 2.085 97 E HA -0.346 nan 4.350 nan 0.000 0.194 97 E C 0.637 177.069 176.600 -0.281 0.000 0.994 97 E CA 3.333 59.346 56.400 -0.646 0.000 0.801 97 E CB 0.234 29.664 29.700 -0.449 0.000 0.743 97 E HN 0.106 7.848 8.360 -1.031 0.000 0.453 98 E N -4.485 115.584 120.200 -0.218 0.000 2.268 98 E HA -0.134 nan 4.350 nan 0.000 0.195 98 E C -0.566 175.987 176.600 -0.077 0.000 0.995 98 E CA 0.989 57.320 56.400 -0.115 0.000 0.836 98 E CB -0.273 29.391 29.700 -0.059 0.000 0.763 98 E HN 0.314 8.524 8.360 -0.249 0.000 0.491 99 D N -0.128 120.239 120.400 -0.056 0.000 2.256 99 D HA 0.210 nan 4.640 nan 0.000 0.246 99 D C -0.397 175.967 176.300 0.106 0.000 1.042 99 D CA -0.618 53.388 54.000 0.010 0.000 0.841 99 D CB 2.252 43.060 40.800 0.014 0.000 1.223 99 D HN -0.850 7.466 8.370 -0.089 0.000 0.470 100 K N 3.003 123.451 120.400 0.081 0.000 2.026 100 K HA -0.333 nan 4.320 nan 0.000 0.208 100 K C -0.033 176.704 176.600 0.228 0.000 1.048 100 K CA 2.608 58.979 56.287 0.139 0.000 0.929 100 K CB 0.529 33.065 32.500 0.060 0.000 0.713 100 K HN 0.464 8.737 8.250 0.037 0.000 0.439 101 N N -4.265 114.504 118.700 0.116 0.000 2.471 101 N HA 0.129 nan 4.740 nan 0.000 0.288 101 N C -1.830 173.701 175.510 0.034 0.000 1.220 101 N CA -0.842 52.245 53.050 0.062 0.000 0.893 101 N CB 2.052 40.562 38.487 0.039 0.000 1.256 101 N HN -0.627 7.805 8.380 0.086 0.000 0.534 102 A N -0.604 122.218 122.820 0.003 0.000 2.371 102 A HA 0.122 nan 4.320 nan 0.000 0.257 102 A C -0.061 177.535 177.584 0.020 0.000 1.089 102 A CA -0.233 51.805 52.037 0.001 0.000 0.794 102 A CB 0.844 19.840 19.000 -0.006 0.000 1.029 102 A HN 0.181 8.641 8.150 -0.005 -0.313 0.488 103 I N 2.427 123.017 120.570 0.034 0.000 2.337 103 I HA -0.029 nan 4.170 nan 0.000 0.291 103 I C -1.209 174.931 176.117 0.038 0.000 1.046 103 I CA 0.292 61.617 61.300 0.042 0.000 1.324 103 I CB 0.637 38.677 38.000 0.067 0.000 1.409 103 I HN 0.439 8.671 8.210 0.037 0.000 0.494 104 I N 8.010 128.595 120.570 0.025 0.000 2.336 104 I HA 0.234 nan 4.170 nan 0.000 0.292 104 I C -0.506 175.620 176.117 0.014 0.000 0.991 104 I CA -2.242 59.070 61.300 0.020 0.000 1.227 104 I CB -0.304 37.704 38.000 0.013 0.000 1.366 104 I HN 0.039 8.262 8.210 0.021 0.000 0.466 105 V N 7.184 127.105 119.914 0.011 0.000 3.003 105 V HA 0.059 nan 4.120 nan 0.000 0.305 105 V C 0.053 176.144 176.094 -0.005 0.000 1.078 105 V CA -0.331 61.966 62.300 -0.005 0.000 1.083 105 V CB 0.831 32.644 31.823 -0.015 0.000 1.039 105 V HN 0.434 8.521 8.190 0.017 0.113 0.481 106 E N 2.900 123.091 120.200 -0.015 0.000 2.384 106 E HA 0.036 nan 4.350 nan 0.000 0.266 106 E C -1.059 175.547 176.600 0.010 0.000 1.012 106 E CA -0.745 55.653 56.400 -0.003 0.000 0.901 106 E CB -0.638 29.057 29.700 -0.009 0.000 0.967 106 E HN 0.174 8.515 8.360 -0.032 0.000 0.435 107 P HA -0.210 nan 4.420 nan 0.000 0.218 107 P C 1.209 178.546 177.300 0.062 0.000 1.148 107 P CA 2.311 65.432 63.100 0.035 0.000 0.822 107 P CB 0.087 31.804 31.700 0.029 0.000 0.784 108 E N -1.310 118.936 120.200 0.076 0.000 2.106 108 E HA -0.157 nan 4.350 nan 0.000 0.192 108 E C 1.092 177.838 176.600 0.243 0.000 0.984 108 E CA 2.403 58.888 56.400 0.142 0.000 0.806 108 E CB -0.786 29.010 29.700 0.159 0.000 0.750 108 E HN 0.690 9.073 8.360 0.057 0.011 0.458 109 K N -3.587 116.871 120.400 0.097 0.000 2.374 109 K HA -0.011 nan 4.320 nan 0.000 0.196 109 K C 0.145 176.738 176.600 -0.012 0.000 1.023 109 K CA -0.265 55.965 56.287 -0.095 0.000 1.103 109 K CB 0.646 32.895 32.500 -0.417 0.000 0.848 109 K HN -0.391 7.744 8.250 0.036 0.137 0.528 110 R N -0.718 119.818 120.500 0.060 0.000 2.489 110 R HA -0.145 nan 4.340 nan 0.000 0.287 110 R C -0.225 176.127 176.300 0.086 0.000 1.053 110 R CA 0.666 56.797 56.100 0.052 0.000 1.036 110 R CB 0.379 30.703 30.300 0.040 0.000 0.966 110 R HN -0.574 7.567 8.270 0.082 0.178 0.432 111 G N 3.778 112.623 108.800 0.075 0.000 3.175 111 G HA2 0.496 nan 3.960 nan 0.000 0.255 111 G HA3 0.496 nan 3.960 nan 0.000 0.255 111 G C -1.500 173.414 174.900 0.023 0.000 1.352 111 G CA -1.094 44.059 45.100 0.088 0.000 1.037 111 G HN -0.007 8.196 8.290 0.058 0.122 0.556 112 K N -3.239 117.125 120.400 -0.059 0.000 2.372 112 K HA 0.211 nan 4.320 nan 0.000 0.200 112 K C -1.048 175.321 176.600 -0.385 0.000 1.022 112 K CA 0.209 56.358 56.287 -0.230 0.000 1.125 112 K CB 1.070 33.373 32.500 -0.329 0.000 0.855 112 K HN 0.288 8.858 8.250 -0.004 -0.322 0.524 113 Y N -0.807 119.520 120.300 0.046 0.000 2.361 113 Y HA 0.394 nan 4.550 nan 0.000 0.332 113 Y C -1.330 174.619 175.900 0.082 0.000 1.101 113 Y CA -0.339 57.799 58.100 0.063 0.000 1.137 113 Y CB 2.244 40.731 38.460 0.045 0.000 1.207 113 Y HN -0.486 7.812 8.280 0.117 0.052 0.463 114 V N 2.456 122.533 119.914 0.271 0.000 2.435 114 V HA 0.558 nan 4.120 nan 0.000 0.290 114 V C -1.485 174.798 176.094 0.315 0.000 1.030 114 V CA -0.560 61.890 62.300 0.250 0.000 0.881 114 V CB 0.754 32.712 31.823 0.224 0.000 0.983 114 V HN 0.796 9.074 8.190 0.326 0.107 0.445 115 V N 5.915 125.997 119.914 0.280 0.000 2.588 115 V HA 0.674 nan 4.120 nan 0.000 0.304 115 V C -1.594 174.717 176.094 0.361 0.000 1.042 115 V CA -1.737 60.740 62.300 0.296 0.000 0.877 115 V CB 2.933 34.906 31.823 0.250 0.000 0.996 115 V HN 0.161 8.503 8.190 0.254 0.000 0.425 116 C N 6.612 126.112 119.300 0.333 0.000 2.298 116 C HA 1.009 nan 4.460 nan 0.000 0.323 116 C C -1.486 173.686 174.990 0.303 0.000 1.284 116 C CA -1.535 57.646 59.018 0.272 0.000 1.577 116 C CB 0.049 27.968 27.740 0.299 0.000 2.249 116 C HN 0.770 9.167 8.230 0.279 0.000 0.497 117 F N 1.969 122.006 119.950 0.146 0.000 2.631 117 F HA 0.675 nan 4.527 nan 0.000 0.308 117 F C -2.975 172.796 175.800 -0.048 0.000 1.097 117 F CA -2.539 55.531 58.000 0.116 0.000 0.952 117 F CB 2.619 41.700 39.000 0.134 0.000 1.307 117 F HN 0.982 8.968 8.300 -0.523 0.000 0.450 118 D N 1.258 121.724 120.400 0.110 0.000 2.441 118 D HA 0.554 nan 4.640 nan 0.000 0.231 118 D C -0.920 175.508 176.300 0.215 0.000 1.073 118 D CA -3.566 50.447 54.000 0.022 0.000 0.850 118 D CB 2.246 43.099 40.800 0.088 0.000 1.062 118 D HN 0.434 8.853 8.370 0.260 0.107 0.524 119 P HA -0.031 nan 4.420 nan 0.000 0.219 119 P C -1.527 175.905 177.300 0.220 0.000 1.150 119 P CA 1.445 64.728 63.100 0.306 0.000 0.814 119 P CB 0.699 32.577 31.700 0.296 0.000 0.787 120 L N -3.058 118.261 121.223 0.161 0.000 2.673 120 L HA 0.188 nan 4.340 nan 0.000 0.255 120 L C -2.659 174.275 176.870 0.107 0.000 1.015 120 L CA 0.147 55.083 54.840 0.161 0.000 0.930 120 L CB 2.031 44.165 42.059 0.124 0.000 1.185 120 L HN -0.708 7.786 8.230 0.120 -0.191 0.457 121 D N 7.095 127.556 120.400 0.102 0.000 2.350 121 D HA 0.111 nan 4.640 nan 0.000 0.249 121 D C 0.422 176.753 176.300 0.051 0.000 1.119 121 D CA 0.669 54.705 54.000 0.060 0.000 0.886 121 D CB 1.734 42.553 40.800 0.030 0.000 1.195 121 D HN 0.642 9.084 8.370 0.120 0.000 0.437 122 G N 3.821 112.645 108.800 0.039 0.000 2.137 122 G HA2 -0.388 nan 3.960 nan 0.000 0.237 122 G HA3 -0.388 nan 3.960 nan 0.000 0.237 122 G C 0.929 175.854 174.900 0.042 0.000 1.002 122 G CA 0.830 45.950 45.100 0.033 0.000 0.702 122 G HN 0.389 8.702 8.290 0.038 0.000 0.515 123 S N 1.405 117.132 115.700 0.046 0.000 2.392 123 S HA -0.432 nan 4.470 nan 0.000 0.232 123 S C 1.639 176.260 174.600 0.035 0.000 1.041 123 S CA 3.407 61.632 58.200 0.042 0.000 1.026 123 S CB -0.499 62.722 63.200 0.036 0.000 0.845 123 S HN -0.544 7.795 8.310 0.048 0.000 0.465 124 S N 2.556 118.278 115.700 0.036 0.000 2.462 124 S HA -0.228 nan 4.470 nan 0.000 0.243 124 S C 0.919 175.540 174.600 0.034 0.000 1.003 124 S CA 2.769 60.991 58.200 0.037 0.000 0.970 124 S CB -0.660 62.568 63.200 0.046 0.000 0.762 124 S HN 0.400 8.729 8.310 0.039 0.003 0.510 125 N N -0.269 118.451 118.700 0.033 0.000 2.353 125 N HA 0.153 nan 4.740 nan 0.000 0.185 125 N C 0.893 176.419 175.510 0.025 0.000 1.098 125 N CA 0.979 54.046 53.050 0.028 0.000 0.872 125 N CB 0.466 38.966 38.487 0.022 0.000 0.970 125 N HN -0.237 7.980 8.380 0.034 0.184 0.467 126 I N 0.509 121.095 120.570 0.027 0.000 2.163 126 I HA -0.561 nan 4.170 nan 0.000 0.243 126 I C 1.358 177.486 176.117 0.018 0.000 1.085 126 I CA 4.667 65.981 61.300 0.024 0.000 1.347 126 I CB -0.292 37.721 38.000 0.021 0.000 1.044 126 I HN 0.046 8.102 8.210 0.029 0.172 0.408 127 D N 0.403 120.814 120.400 0.017 0.000 2.149 127 D HA -0.226 nan 4.640 nan 0.000 0.198 127 D C 0.715 177.023 176.300 0.013 0.000 0.990 127 D CA 3.060 57.068 54.000 0.014 0.000 0.839 127 D CB -0.458 40.351 40.800 0.015 0.000 0.948 127 D HN 0.311 8.692 8.370 0.019 0.000 0.460 128 C N -2.986 116.323 119.300 0.016 0.000 2.618 128 C HA 0.063 nan 4.460 nan 0.000 0.264 128 C C 0.216 175.214 174.990 0.012 0.000 1.334 128 C CA 0.098 59.124 59.018 0.014 0.000 1.731 128 C CB -0.312 27.437 27.740 0.016 0.000 1.852 128 C HN -0.442 7.695 8.230 0.018 0.104 0.566 129 L N -4.689 116.542 121.223 0.014 0.000 4.140 129 L HA -0.469 nan 4.340 nan 0.000 0.406 129 L C -0.649 176.230 176.870 0.016 0.000 1.175 129 L CA 0.218 55.067 54.840 0.015 0.000 0.939 129 L CB -2.399 39.666 42.059 0.011 0.000 2.105 129 L HN -0.339 7.708 8.230 0.016 0.192 0.803 130 V N -0.266 119.658 119.914 0.016 0.000 2.775 130 V HA -0.016 nan 4.120 nan 0.000 0.299 130 V C 0.394 176.499 176.094 0.019 0.000 1.062 130 V CA 0.242 62.548 62.300 0.009 0.000 1.063 130 V CB 0.552 32.376 31.823 0.002 0.000 0.994 130 V HN -0.652 7.549 8.190 0.017 0.000 0.483 131 S N 4.381 120.086 115.700 0.008 0.000 2.563 131 S HA -0.042 nan 4.470 nan 0.000 0.294 131 S C -0.450 174.156 174.600 0.011 0.000 1.279 131 S CA 1.435 59.643 58.200 0.012 0.000 1.069 131 S CB 0.143 63.331 63.200 -0.021 0.000 0.828 131 S HN 0.120 8.429 8.310 -0.003 0.000 0.497 132 I N -3.086 117.519 120.570 0.059 0.000 3.145 132 I HA 0.830 nan 4.170 nan 0.000 0.313 132 I C -1.846 174.303 176.117 0.054 0.000 1.122 132 I CA -2.109 59.237 61.300 0.077 0.000 0.987 132 I CB 4.028 42.109 38.000 0.136 0.000 1.236 132 I HN -0.476 7.797 8.210 0.104 0.000 0.453 133 G N -1.836 106.985 108.800 0.034 0.000 2.600 133 G HA2 0.516 nan 3.960 nan 0.000 0.293 133 G HA3 0.516 nan 3.960 nan 0.000 0.293 133 G C -2.928 172.004 174.900 0.053 0.000 1.408 133 G CA -0.303 44.708 45.100 -0.148 0.000 0.782 133 G HN -0.023 8.312 8.290 0.076 0.000 0.482 134 T N 1.657 116.245 114.554 0.058 0.000 2.841 134 T HA 0.762 nan 4.350 nan 0.000 0.283 134 T C -1.156 173.651 174.700 0.177 0.000 1.000 134 T CA -0.478 61.751 62.100 0.216 0.000 0.977 134 T CB 1.602 70.673 68.868 0.337 0.000 0.979 134 T HN 0.090 8.285 8.240 -0.075 0.000 0.446 135 I N 4.623 125.296 120.570 0.173 0.000 2.465 135 I HA 0.980 nan 4.170 nan 0.000 0.291 135 I C -2.034 174.147 176.117 0.107 0.000 1.014 135 I CA -1.306 60.013 61.300 0.032 0.000 1.093 135 I CB 2.657 40.678 38.000 0.035 0.000 1.267 135 I HN 0.645 8.988 8.210 0.221 0.000 0.431 136 F N 2.498 122.528 119.950 0.135 0.000 2.601 136 F HA 0.913 nan 4.527 nan 0.000 0.309 136 F C -2.099 173.713 175.800 0.021 0.000 1.089 136 F CA -2.612 55.463 58.000 0.125 0.000 0.940 136 F CB 2.802 41.853 39.000 0.085 0.000 1.273 136 F HN 0.789 8.582 8.300 -0.845 0.000 0.450 137 G N -0.616 108.256 108.800 0.121 0.000 2.617 137 G HA2 0.795 nan 3.960 nan 0.000 0.306 137 G HA3 0.795 nan 3.960 nan 0.000 0.306 137 G C -2.860 171.968 174.900 -0.120 0.000 1.360 137 G CA -1.199 43.829 45.100 -0.120 0.000 0.983 137 G HN 0.819 9.248 8.290 0.232 0.000 0.496 138 I N 3.024 123.459 120.570 -0.226 0.000 2.465 138 I HA 0.753 nan 4.170 nan 0.000 0.291 138 I C -1.792 174.230 176.117 -0.159 0.000 1.014 138 I CA -1.160 60.085 61.300 -0.092 0.000 1.093 138 I CB 3.115 41.081 38.000 -0.057 0.000 1.267 138 I HN 0.712 8.733 8.210 -0.314 0.000 0.431 139 Y N 4.589 124.986 120.300 0.161 0.000 2.468 139 Y HA 0.521 nan 4.550 nan 0.000 0.342 139 Y C -1.469 174.549 175.900 0.197 0.000 1.021 139 Y CA -2.164 56.023 58.100 0.145 0.000 1.079 139 Y CB 2.944 41.456 38.460 0.086 0.000 1.226 139 Y HN 1.031 9.504 8.280 0.322 0.000 0.460 140 R N 1.918 122.583 120.500 0.274 0.000 2.441 140 R HA 0.313 nan 4.340 nan 0.000 0.284 140 R C -0.911 175.373 176.300 -0.028 0.000 1.070 140 R CA -0.764 55.323 56.100 -0.023 0.000 1.047 140 R CB 1.394 31.677 30.300 -0.029 0.000 1.016 140 R HN 0.521 8.956 8.270 0.277 0.000 0.477 141 K N 4.497 124.822 120.400 -0.125 0.000 2.350 141 K HA -0.123 nan 4.320 nan 0.000 0.279 141 K C -0.563 175.998 176.600 -0.065 0.000 1.027 141 K CA 0.558 56.804 56.287 -0.069 0.000 0.969 141 K CB 0.542 32.997 32.500 -0.076 0.000 0.954 141 K HN 0.468 8.559 8.250 -0.266 0.000 0.474 142 N N 5.215 123.888 118.700 -0.046 0.000 2.499 142 N HA 0.124 nan 4.740 nan 0.000 0.182 142 N C 0.315 175.805 175.510 -0.034 0.000 1.034 142 N CA 0.952 53.981 53.050 -0.036 0.000 0.882 142 N CB 1.323 39.791 38.487 -0.031 0.000 1.125 142 N HN 0.518 8.869 8.380 -0.048 0.000 0.436 143 S N 0.044 115.723 115.700 -0.035 0.000 2.608 143 S HA 0.068 nan 4.470 nan 0.000 0.261 143 S C 0.553 175.137 174.600 -0.026 0.000 1.314 143 S CA 0.059 58.242 58.200 -0.029 0.000 0.992 143 S CB 1.062 64.245 63.200 -0.029 0.000 0.935 143 S HN -0.551 7.891 8.310 -0.040 -0.157 0.564 144 T N 0.516 115.057 114.554 -0.020 0.000 2.896 144 T HA -0.067 nan 4.350 nan 0.000 0.263 144 T C -0.537 174.154 174.700 -0.015 0.000 1.050 144 T CA 1.420 63.510 62.100 -0.017 0.000 1.140 144 T CB -0.328 68.532 68.868 -0.013 0.000 0.877 144 T HN 0.395 8.623 8.240 -0.019 0.000 0.457 145 D N 2.357 122.748 120.400 -0.016 0.000 2.443 145 D HA -0.094 nan 4.640 nan 0.000 0.234 145 D C -0.187 176.106 176.300 -0.012 0.000 1.172 145 D CA 0.210 54.202 54.000 -0.013 0.000 0.878 145 D CB 0.417 41.208 40.800 -0.015 0.000 1.204 145 D HN -0.225 8.135 8.370 -0.017 0.000 0.453 146 E N 1.455 121.650 120.200 -0.009 0.000 2.529 146 E HA -0.057 nan 4.350 nan 0.000 0.259 146 E C -1.353 175.243 176.600 -0.007 0.000 0.966 146 E CA -1.228 55.169 56.400 -0.006 0.000 0.937 146 E CB 0.248 29.946 29.700 -0.003 0.000 0.923 146 E HN 0.160 8.515 8.360 -0.008 0.000 0.468 147 P HA 0.007 nan 4.420 nan 0.000 0.266 147 P C -1.363 175.934 177.300 -0.004 0.000 1.195 147 P CA 0.186 63.282 63.100 -0.005 0.000 0.768 147 P CB 0.349 32.049 31.700 0.001 0.000 0.838 148 S N 3.361 119.055 115.700 -0.009 0.000 2.727 148 S HA 0.251 nan 4.470 nan 0.000 0.278 148 S C 0.644 175.234 174.600 -0.015 0.000 1.186 148 S CA -1.659 56.535 58.200 -0.010 0.000 0.836 148 S CB 2.107 65.299 63.200 -0.012 0.000 1.186 148 S HN -0.201 8.314 8.310 -0.013 -0.212 0.499 149 E N 3.420 123.609 120.200 -0.019 0.000 2.171 149 E HA -0.364 nan 4.350 nan 0.000 0.197 149 E C 1.777 178.350 176.600 -0.045 0.000 0.997 149 E CA 3.645 60.026 56.400 -0.031 0.000 0.810 149 E CB -0.404 29.275 29.700 -0.034 0.000 0.738 149 E HN 0.403 8.754 8.360 -0.015 0.000 0.467 150 K N -0.886 119.489 120.400 -0.042 0.000 2.152 150 K HA -0.276 nan 4.320 nan 0.000 0.206 150 K C 2.149 178.706 176.600 -0.071 0.000 1.048 150 K CA 2.705 58.961 56.287 -0.052 0.000 0.933 150 K CB -0.338 32.138 32.500 -0.040 0.000 0.721 150 K HN -0.210 7.985 8.250 -0.032 0.036 0.447 151 D N -1.713 118.649 120.400 -0.064 0.000 2.347 151 D HA -0.116 nan 4.640 nan 0.000 0.215 151 D C 0.507 176.728 176.300 -0.133 0.000 0.976 151 D CA 2.197 56.148 54.000 -0.083 0.000 0.884 151 D CB -0.106 40.666 40.800 -0.047 0.000 0.915 151 D HN -0.420 7.907 8.370 -0.045 0.016 0.526 152 A N -1.678 121.077 122.820 -0.109 0.000 1.970 152 A HA -0.055 nan 4.320 nan 0.000 0.216 152 A C 0.940 178.373 177.584 -0.251 0.000 1.170 152 A CA 1.755 53.714 52.037 -0.130 0.000 0.645 152 A CB 0.574 19.550 19.000 -0.040 0.000 0.816 152 A HN -0.258 7.683 8.150 -0.075 0.163 0.447 153 L N -1.093 120.017 121.223 -0.189 0.000 2.803 153 L HA -0.118 nan 4.340 nan 0.000 0.241 153 L C -0.514 176.233 176.870 -0.204 0.000 1.404 153 L CA -0.416 54.324 54.840 -0.167 0.000 1.211 153 L CB -2.072 39.925 42.059 -0.103 0.000 1.585 153 L HN -0.534 7.450 8.230 -0.148 0.157 0.430 154 Q N 1.353 120.934 119.800 -0.364 0.000 2.214 154 Q HA 0.230 nan 4.340 nan 0.000 0.251 154 Q C -1.966 173.952 176.000 -0.137 0.000 0.936 154 Q CA -2.906 52.720 55.803 -0.295 0.000 0.894 154 Q CB 0.736 29.191 28.738 -0.473 0.000 1.252 154 Q HN -0.404 7.460 8.270 -0.563 0.068 0.448 155 P HA -0.036 nan 4.420 nan 0.000 0.269 155 P C 0.218 177.639 177.300 0.202 0.000 1.217 155 P CA -0.238 62.903 63.100 0.069 0.000 0.783 155 P CB 0.941 32.671 31.700 0.051 0.000 0.898 156 G N -0.785 108.147 108.800 0.221 0.000 2.679 156 G HA2 -0.230 nan 3.960 nan 0.000 0.212 156 G HA3 -0.230 nan 3.960 nan 0.000 0.212 156 G C 1.467 176.527 174.900 0.267 0.000 1.137 156 G CA 0.970 46.238 45.100 0.280 0.000 0.787 156 G HN 0.282 8.663 8.290 0.152 0.000 0.534 157 R N 1.020 121.642 120.500 0.202 0.000 2.152 157 R HA -0.193 nan 4.340 nan 0.000 0.232 157 R C 0.979 177.407 176.300 0.213 0.000 1.117 157 R CA 1.225 57.430 56.100 0.174 0.000 0.981 157 R CB -0.200 30.163 30.300 0.106 0.000 0.870 157 R HN -0.300 8.021 8.270 0.161 0.046 0.451 158 N N -1.701 117.147 118.700 0.246 0.000 2.362 158 N HA -0.028 nan 4.740 nan 0.000 0.211 158 N C -0.974 174.742 175.510 0.345 0.000 1.170 158 N CA -0.108 53.100 53.050 0.263 0.000 0.828 158 N CB -0.041 38.575 38.487 0.215 0.000 1.034 158 N HN -0.408 7.974 8.380 0.258 0.152 0.475 159 L N -1.060 120.298 121.223 0.226 0.000 2.326 159 L HA -0.011 nan 4.340 nan 0.000 0.278 159 L C 0.191 177.022 176.870 -0.065 0.000 1.092 159 L CA 0.226 55.008 54.840 -0.097 0.000 0.810 159 L CB 0.663 42.466 42.059 -0.427 0.000 1.153 159 L HN -0.752 7.562 8.230 0.276 0.083 0.439 160 V N 3.531 123.390 119.914 -0.092 0.000 2.331 160 V HA -0.113 nan 4.120 nan 0.000 0.242 160 V C -0.341 175.674 176.094 -0.131 0.000 1.034 160 V CA 2.659 64.953 62.300 -0.010 0.000 1.027 160 V CB 0.264 32.142 31.823 0.091 0.000 0.667 160 V HN 0.590 8.703 8.190 -0.128 0.000 0.457 161 A N -4.716 117.941 122.820 -0.273 0.000 2.587 161 A HA 0.738 nan 4.320 nan 0.000 0.293 161 A C -2.919 174.443 177.584 -0.369 0.000 1.087 161 A CA -1.086 50.799 52.037 -0.253 0.000 0.692 161 A CB 3.481 22.435 19.000 -0.076 0.000 1.291 161 A HN -0.762 7.214 8.150 -0.291 0.000 0.407 162 A N -1.172 121.471 122.820 -0.295 0.000 2.605 162 A HA 0.930 nan 4.320 nan 0.000 0.294 162 A C -2.355 175.081 177.584 -0.247 0.000 1.062 162 A CA -0.393 51.466 52.037 -0.296 0.000 0.682 162 A CB 2.971 21.719 19.000 -0.419 0.000 1.278 162 A HN 0.735 8.789 8.150 -0.161 0.000 0.410 163 G N -1.520 106.883 108.800 -0.662 0.000 2.356 163 G HA2 0.683 nan 3.960 nan 0.000 0.281 163 G HA3 0.683 nan 3.960 nan 0.000 0.281 163 G C -3.453 170.903 174.900 -0.906 0.000 1.246 163 G CA 1.166 45.894 45.100 -0.619 0.000 0.889 163 G HN 0.257 7.981 8.290 -0.943 0.000 0.486 164 Y N -5.534 114.447 120.300 -0.532 0.000 2.604 164 Y HA 0.768 nan 4.550 nan 0.000 0.331 164 Y C -3.090 172.766 175.900 -0.075 0.000 1.158 164 Y CA -1.927 55.996 58.100 -0.295 0.000 1.056 164 Y CB 2.185 40.516 38.460 -0.215 0.000 1.330 164 Y HN 0.700 8.655 8.280 -0.541 0.000 0.457 165 A N -0.447 122.449 122.820 0.125 0.000 2.337 165 A HA 0.849 nan 4.320 nan 0.000 0.329 165 A C -2.816 174.611 177.584 -0.262 0.000 1.146 165 A CA -2.201 49.809 52.037 -0.046 0.000 0.800 165 A CB 2.386 21.375 19.000 -0.017 0.000 1.220 165 A HN 0.771 9.005 8.150 0.141 0.000 0.472 166 L N 2.276 123.324 121.223 -0.291 0.000 2.325 166 L HA 0.612 nan 4.340 nan 0.000 0.281 166 L C -2.147 174.483 176.870 -0.399 0.000 1.004 166 L CA -1.505 53.124 54.840 -0.352 0.000 0.823 166 L CB 3.312 45.239 42.059 -0.221 0.000 1.236 166 L HN 0.466 8.587 8.230 -0.182 0.000 0.415 167 Y N 6.603 126.923 120.300 0.032 0.000 2.802 167 Y HA 0.347 nan 4.550 nan 0.000 0.330 167 Y C -0.648 175.252 175.900 0.000 0.000 1.193 167 Y CA -1.848 56.266 58.100 0.024 0.000 1.427 167 Y CB -1.720 36.757 38.460 0.029 0.000 1.357 167 Y HN 0.770 8.792 8.280 -0.430 0.000 0.501 168 G N 1.475 110.309 108.800 0.057 0.000 3.341 168 G HA2 0.276 nan 3.960 nan 0.000 0.177 168 G HA3 0.276 nan 3.960 nan 0.000 0.177 168 G C -0.009 174.908 174.900 0.028 0.000 1.236 168 G CA -0.883 44.230 45.100 0.023 0.000 0.888 168 G HN -0.133 8.179 8.290 0.037 0.000 0.644 169 S N 0.107 115.812 115.700 0.008 0.000 2.368 169 S HA -0.222 nan 4.470 nan 0.000 0.225 169 S C -0.058 174.549 174.600 0.011 0.000 1.030 169 S CA 1.944 60.149 58.200 0.008 0.000 0.999 169 S CB -0.014 63.186 63.200 -0.000 0.000 0.844 169 S HN 0.304 8.612 8.310 -0.003 0.000 0.459 170 A N 0.553 123.379 122.820 0.011 0.000 2.387 170 A HA 0.294 nan 4.320 nan 0.000 0.298 170 A C -1.829 175.775 177.584 0.033 0.000 1.165 170 A CA -1.007 51.039 52.037 0.016 0.000 0.814 170 A CB 2.268 21.273 19.000 0.007 0.000 1.357 170 A HN -0.641 7.510 8.150 0.002 0.000 0.443 171 T N 1.103 115.691 114.554 0.057 0.000 2.749 171 T HA 0.489 nan 4.350 nan 0.000 0.287 171 T C -1.610 173.170 174.700 0.134 0.000 0.970 171 T CA 0.366 62.535 62.100 0.115 0.000 0.980 171 T CB 0.213 69.206 68.868 0.208 0.000 0.924 171 T HN 0.427 8.687 8.240 0.033 0.000 0.456 172 M N 6.644 126.290 119.600 0.076 0.000 2.528 172 M HA 0.861 nan 4.480 nan 0.000 0.321 172 M C -2.624 173.730 176.300 0.090 0.000 1.153 172 M CA -1.304 54.061 55.300 0.108 0.000 0.951 172 M CB 4.101 36.678 32.600 -0.039 0.000 1.705 172 M HN 0.285 8.564 8.290 -0.017 0.000 0.451 173 L N 3.737 125.009 121.223 0.081 0.000 2.322 173 L HA 0.776 nan 4.340 nan 0.000 0.281 173 L C -2.438 174.348 176.870 -0.139 0.000 1.014 173 L CA -0.979 53.788 54.840 -0.120 0.000 0.815 173 L CB 3.053 44.855 42.059 -0.428 0.000 1.247 173 L HN 0.607 8.849 8.230 0.200 0.107 0.421 174 V N 6.707 126.397 119.914 -0.373 0.000 2.487 174 V HA 0.699 nan 4.120 nan 0.000 0.298 174 V C -2.265 173.660 176.094 -0.283 0.000 1.028 174 V CA -1.319 60.729 62.300 -0.420 0.000 0.860 174 V CB 2.331 33.607 31.823 -0.912 0.000 0.991 174 V HN 0.974 8.883 8.190 -0.469 0.000 0.427 175 L N 8.729 129.916 121.223 -0.060 0.000 2.349 175 L HA 0.911 nan 4.340 nan 0.000 0.278 175 L C -2.811 174.107 176.870 0.079 0.000 0.996 175 L CA -1.490 53.384 54.840 0.056 0.000 0.825 175 L CB 4.066 46.201 42.059 0.127 0.000 1.243 175 L HN 0.789 8.999 8.230 -0.033 0.000 0.412 176 A N 6.632 129.521 122.820 0.114 0.000 2.330 176 A HA 0.942 nan 4.320 nan 0.000 0.313 176 A C -2.332 175.439 177.584 0.310 0.000 1.124 176 A CA -1.444 50.725 52.037 0.219 0.000 0.774 176 A CB 2.509 21.697 19.000 0.313 0.000 1.198 176 A HN 1.056 9.259 8.150 0.087 0.000 0.465 177 M N 2.330 122.115 119.600 0.310 0.000 2.691 177 M HA 0.551 nan 4.480 nan 0.000 0.293 177 M C 1.519 177.993 176.300 0.291 0.000 1.259 177 M CA -1.360 54.119 55.300 0.298 0.000 0.827 177 M CB 4.178 36.897 32.600 0.197 0.000 1.753 177 M HN 0.655 9.095 8.290 0.250 0.000 0.465 178 V N 0.489 120.565 119.914 0.270 0.000 2.311 178 V HA -0.555 nan 4.120 nan 0.000 0.256 178 V C 1.247 177.400 176.094 0.098 0.000 1.077 178 V CA 4.099 66.507 62.300 0.180 0.000 1.067 178 V CB -1.016 30.895 31.823 0.147 0.000 0.659 178 V HN 0.804 9.150 8.190 0.261 0.000 0.451 179 N N -5.658 113.104 118.700 0.103 0.000 2.336 179 N HA 0.054 nan 4.740 nan 0.000 0.189 179 N C 0.396 175.953 175.510 0.078 0.000 1.113 179 N CA -0.280 52.816 53.050 0.077 0.000 0.858 179 N CB -0.024 38.508 38.487 0.075 0.000 0.970 179 N HN -0.033 8.388 8.380 0.128 0.036 0.471 180 G N -1.544 107.314 108.800 0.096 0.000 2.324 180 G HA2 -0.043 nan 3.960 nan 0.000 0.293 180 G HA3 -0.043 nan 3.960 nan 0.000 0.293 180 G C -3.270 171.685 174.900 0.090 0.000 1.297 180 G CA -0.010 45.135 45.100 0.075 0.000 0.853 180 G HN -0.425 7.822 8.290 0.125 0.117 0.535 181 V N -0.508 119.433 119.914 0.045 0.000 2.495 181 V HA 0.646 nan 4.120 nan 0.000 0.298 181 V C -1.423 174.646 176.094 -0.043 0.000 1.031 181 V CA -1.693 60.617 62.300 0.018 0.000 0.871 181 V CB 1.899 33.723 31.823 0.001 0.000 0.988 181 V HN 0.408 8.614 8.190 0.026 0.000 0.432 182 N N 5.556 124.198 118.700 -0.097 0.000 2.310 182 N HA 0.625 nan 4.740 nan 0.000 0.292 182 N C -2.072 173.207 175.510 -0.384 0.000 1.049 182 N CA -0.161 52.706 53.050 -0.305 0.000 0.849 182 N CB 4.889 43.112 38.487 -0.441 0.000 1.532 182 N HN 0.361 8.714 8.380 -0.046 0.000 0.479 183 C N 2.371 121.376 119.300 -0.493 0.000 2.281 183 C HA 0.832 nan 4.460 nan 0.000 0.325 183 C C -1.256 173.388 174.990 -0.577 0.000 1.282 183 C CA -0.679 58.123 59.018 -0.360 0.000 1.640 183 C CB -0.036 27.603 27.740 -0.168 0.000 2.288 183 C HN 0.947 8.889 8.230 -0.479 0.000 0.507 184 F N 4.176 124.071 119.950 -0.091 0.000 2.477 184 F HA 0.538 nan 4.527 nan 0.000 0.335 184 F C -1.761 174.148 175.800 0.181 0.000 1.130 184 F CA -1.724 56.278 58.000 0.003 0.000 0.948 184 F CB 2.707 41.673 39.000 -0.057 0.000 1.154 184 F HN 1.060 9.373 8.300 0.022 0.000 0.439 185 M N 4.518 124.280 119.600 0.270 0.000 2.113 185 M HA 0.476 nan 4.480 nan 0.000 0.352 185 M C -1.496 174.893 176.300 0.148 0.000 1.170 185 M CA -1.448 53.969 55.300 0.196 0.000 1.053 185 M CB 1.988 34.634 32.600 0.077 0.000 1.601 185 M HN 0.729 9.135 8.290 0.194 0.000 0.459 186 L N 7.722 128.928 121.223 -0.029 0.000 2.513 186 L HA -0.042 nan 4.340 nan 0.000 0.272 186 L C -1.293 175.455 176.870 -0.204 0.000 1.187 186 L CA 0.786 55.352 54.840 -0.455 0.000 0.895 186 L CB 0.466 42.127 42.059 -0.664 0.000 1.147 186 L HN 0.332 8.610 8.230 0.081 0.000 0.483 187 D N 8.413 128.705 120.400 -0.179 0.000 2.441 187 D HA 0.328 nan 4.640 nan 0.000 0.221 187 D C -0.886 175.339 176.300 -0.125 0.000 1.156 187 D CA -3.239 50.699 54.000 -0.103 0.000 0.896 187 D CB 1.291 42.057 40.800 -0.058 0.000 1.028 187 D HN 0.233 8.484 8.370 -0.198 0.000 0.509 188 P HA -0.041 nan 4.420 nan 0.000 0.229 188 P C -0.388 176.868 177.300 -0.074 0.000 1.160 188 P CA 0.724 63.760 63.100 -0.107 0.000 0.777 188 P CB 0.042 31.692 31.700 -0.084 0.000 0.814 189 A N -0.152 122.634 122.820 -0.056 0.000 1.898 189 A HA -0.165 nan 4.320 nan 0.000 0.216 189 A C 1.182 178.744 177.584 -0.037 0.000 1.181 189 A CA 2.146 54.160 52.037 -0.038 0.000 0.620 189 A CB 0.258 19.242 19.000 -0.027 0.000 0.819 189 A HN 0.040 8.381 8.150 -0.057 -0.225 0.442 190 I N -9.293 111.252 120.570 -0.042 0.000 4.082 190 I HA 0.341 nan 4.170 nan 0.000 0.337 190 I C 0.781 176.869 176.117 -0.048 0.000 1.352 190 I CA -1.039 60.241 61.300 -0.034 0.000 1.097 190 I CB 1.000 38.989 38.000 -0.017 0.000 1.048 190 I HN -0.707 7.473 8.210 -0.051 0.000 0.393 191 G N 1.436 110.186 108.800 -0.084 0.000 2.221 191 G HA2 -0.471 nan 3.960 nan 0.000 0.265 191 G HA3 -0.471 nan 3.960 nan 0.000 0.265 191 G C -1.836 173.001 174.900 -0.105 0.000 1.041 191 G CA 0.809 45.842 45.100 -0.112 0.000 0.807 191 G HN 0.073 8.199 8.290 -0.094 0.107 0.502 192 E N -1.474 118.664 120.200 -0.103 0.000 2.199 192 E HA 0.340 nan 4.350 nan 0.000 0.269 192 E C -1.674 174.896 176.600 -0.050 0.000 0.899 192 E CA -2.830 53.555 56.400 -0.025 0.000 0.772 192 E CB 3.506 33.215 29.700 0.017 0.000 1.155 192 E HN -0.848 7.443 8.360 -0.115 0.000 0.408 193 F N 3.983 123.946 119.950 0.023 0.000 2.445 193 F HA 0.228 nan 4.527 nan 0.000 0.359 193 F C -0.421 175.466 175.800 0.145 0.000 1.101 193 F CA 0.262 58.304 58.000 0.070 0.000 1.177 193 F CB 0.897 39.910 39.000 0.021 0.000 1.110 193 F HN 0.457 8.945 8.300 0.313 0.000 0.522 194 I N 4.781 125.536 120.570 0.310 0.000 2.392 194 I HA 0.379 nan 4.170 nan 0.000 0.295 194 I C -1.387 174.863 176.117 0.222 0.000 0.985 194 I CA -2.154 59.288 61.300 0.237 0.000 1.221 194 I CB 1.849 39.916 38.000 0.111 0.000 1.366 194 I HN 0.605 8.962 8.210 0.244 0.000 0.467 195 L N 8.843 130.154 121.223 0.146 0.000 2.565 195 L HA -0.008 nan 4.340 nan 0.000 0.275 195 L C -0.817 175.935 176.870 -0.197 0.000 1.137 195 L CA 1.139 55.810 54.840 -0.282 0.000 0.915 195 L CB -0.211 41.711 42.059 -0.229 0.000 1.232 195 L HN 0.314 8.672 8.230 0.214 0.000 0.473 196 V N 2.710 122.484 119.914 -0.235 0.000 3.565 196 V HA 0.343 nan 4.120 nan 0.000 0.260 196 V C 0.034 176.045 176.094 -0.139 0.000 1.231 196 V CA -0.020 62.205 62.300 -0.125 0.000 1.100 196 V CB 0.683 32.469 31.823 -0.062 0.000 0.807 196 V HN 0.542 8.524 8.190 -0.345 0.000 0.454 197 D N 0.628 120.895 120.400 -0.221 0.000 2.966 197 D HA 0.305 nan 4.640 nan 0.000 0.222 197 D C -2.629 173.539 176.300 -0.219 0.000 1.292 197 D CA -0.440 53.461 54.000 -0.166 0.000 0.907 197 D CB 3.210 43.942 40.800 -0.113 0.000 1.621 197 D HN -0.496 7.664 8.370 -0.351 0.000 0.557 198 R N 2.195 122.608 120.500 -0.145 0.000 2.750 198 R HA 0.536 nan 4.340 nan 0.000 0.281 198 R C -0.294 175.969 176.300 -0.062 0.000 0.972 198 R CA -1.521 54.503 56.100 -0.128 0.000 0.912 198 R CB 1.779 32.027 30.300 -0.087 0.000 1.187 198 R HN 0.056 8.266 8.270 -0.100 0.000 0.464 199 N N 0.557 119.233 118.700 -0.039 0.000 2.714 199 N HA -0.398 nan 4.740 nan 0.000 0.253 199 N C -0.486 175.011 175.510 -0.021 0.000 1.024 199 N CA 0.806 53.850 53.050 -0.010 0.000 0.726 199 N CB -1.005 37.487 38.487 0.009 0.000 0.908 199 N HN 0.042 8.390 8.380 -0.053 0.000 0.542 200 V N -1.576 118.318 119.914 -0.034 0.000 2.585 200 V HA -0.139 nan 4.120 nan 0.000 0.296 200 V C -0.152 175.927 176.094 -0.024 0.000 1.035 200 V CA 0.933 63.211 62.300 -0.035 0.000 1.084 200 V CB 0.395 32.191 31.823 -0.046 0.000 0.953 200 V HN -0.476 7.690 8.190 -0.041 0.000 0.483 201 K N 4.769 125.155 120.400 -0.024 0.000 2.345 201 K HA 0.221 nan 4.320 nan 0.000 0.255 201 K C -1.012 175.574 176.600 -0.024 0.000 0.934 201 K CA -1.344 54.931 56.287 -0.020 0.000 0.801 201 K CB 3.444 35.934 32.500 -0.018 0.000 1.137 201 K HN -0.190 8.044 8.250 -0.026 0.000 0.424 202 I N 4.487 125.045 120.570 -0.020 0.000 2.836 202 I HA -0.051 nan 4.170 nan 0.000 0.285 202 I C -0.628 175.472 176.117 -0.028 0.000 1.174 202 I CA 0.145 61.431 61.300 -0.023 0.000 1.405 202 I CB 1.386 39.381 38.000 -0.009 0.000 1.385 202 I HN 0.569 8.659 8.210 -0.016 0.111 0.594 203 K N 5.012 125.386 120.400 -0.042 0.000 2.276 203 K HA -0.052 nan 4.320 nan 0.000 0.259 203 K C 0.441 177.026 176.600 -0.025 0.000 1.001 203 K CA 0.492 56.750 56.287 -0.048 0.000 0.927 203 K CB 0.551 33.001 32.500 -0.084 0.000 0.969 203 K HN 0.288 8.507 8.250 -0.053 0.000 0.490 204 K N 0.733 121.122 120.400 -0.018 0.000 2.103 204 K HA -0.240 nan 4.320 nan 0.000 0.204 204 K C -0.020 176.591 176.600 0.017 0.000 1.052 204 K CA 3.181 59.469 56.287 0.001 0.000 0.945 204 K CB 0.645 33.146 32.500 0.001 0.000 0.722 204 K HN 0.448 8.682 8.250 -0.026 0.000 0.443 205 K N -2.833 117.573 120.400 0.009 0.000 2.482 205 K HA 0.210 nan 4.320 nan 0.000 0.251 205 K C -1.316 175.267 176.600 -0.027 0.000 0.936 205 K CA -1.417 54.892 56.287 0.037 0.000 0.791 205 K CB 2.574 35.110 32.500 0.061 0.000 1.213 205 K HN -0.712 7.529 8.250 -0.015 0.000 0.428 206 G N 2.311 111.088 108.800 -0.037 0.000 2.990 206 G HA2 0.526 nan 3.960 nan 0.000 0.208 206 G HA3 0.526 nan 3.960 nan 0.000 0.208 206 G C -2.025 172.653 174.900 -0.370 0.000 1.334 206 G CA -1.525 43.472 45.100 -0.171 0.000 1.024 206 G HN 0.549 9.238 8.290 0.051 -0.369 0.574 207 S N -3.065 112.344 115.700 -0.485 0.000 3.025 207 S HA 0.167 nan 4.470 nan 0.000 0.251 207 S C -0.958 173.338 174.600 -0.506 0.000 0.954 207 S CA -0.325 57.353 58.200 -0.870 0.000 1.092 207 S CB 0.957 63.866 63.200 -0.485 0.000 1.079 207 S HN 0.128 8.242 8.310 -0.326 0.000 0.543 208 I N 0.632 121.099 120.570 -0.170 0.000 2.656 208 I HA 0.742 nan 4.170 nan 0.000 0.292 208 I C -2.278 174.024 176.117 0.308 0.000 1.144 208 I CA -0.563 60.793 61.300 0.094 0.000 1.038 208 I CB 4.462 42.531 38.000 0.114 0.000 1.244 208 I HN -0.755 7.378 8.210 -0.129 0.000 0.420 209 Y N 3.892 124.344 120.300 0.254 0.000 2.509 209 Y HA 0.768 nan 4.550 nan 0.000 0.341 209 Y C -2.440 173.575 175.900 0.192 0.000 1.038 209 Y CA -3.193 55.051 58.100 0.240 0.000 1.089 209 Y CB 2.567 41.128 38.460 0.168 0.000 1.241 209 Y HN 0.506 8.857 8.280 0.118 0.000 0.468 210 S N 1.220 117.050 115.700 0.217 0.000 2.775 210 S HA 0.318 nan 4.470 nan 0.000 0.277 210 S C -2.353 172.339 174.600 0.153 0.000 1.156 210 S CA -0.922 57.403 58.200 0.208 0.000 1.081 210 S CB 1.158 64.608 63.200 0.417 0.000 1.054 210 S HN 0.114 8.617 8.310 0.321 0.000 0.482 211 I N 2.325 122.860 120.570 -0.059 0.000 2.908 211 I HA 0.170 nan 4.170 nan 0.000 0.300 211 I C -2.809 172.877 176.117 -0.718 0.000 1.385 211 I CA -0.994 60.119 61.300 -0.311 0.000 1.004 211 I CB 3.372 41.308 38.000 -0.106 0.000 1.309 211 I HN 0.063 8.206 8.210 -0.112 0.000 0.449 212 N N 5.194 123.382 118.700 -0.853 0.000 2.482 212 N HA -0.011 nan 4.740 nan 0.000 0.242 212 N C 0.728 176.130 175.510 -0.180 0.000 1.100 212 N CA -0.983 51.654 53.050 -0.688 0.000 0.946 212 N CB -0.736 37.512 38.487 -0.398 0.000 1.227 212 N HN 0.505 8.515 8.380 -0.617 0.000 0.508 213 E N 6.176 126.308 120.200 -0.114 0.000 2.510 213 E HA -0.244 nan 4.350 nan 0.000 0.202 213 E C 1.512 178.006 176.600 -0.176 0.000 1.072 213 E CA 1.508 57.916 56.400 0.013 0.000 0.883 213 E CB -0.394 29.337 29.700 0.052 0.000 0.818 213 E HN -0.057 8.200 8.360 -0.172 0.000 0.548 214 G N -0.681 107.912 108.800 -0.345 0.000 2.744 214 G HA2 -0.119 nan 3.960 nan 0.000 0.211 214 G HA3 -0.119 nan 3.960 nan 0.000 0.211 214 G C 0.417 174.989 174.900 -0.548 0.000 1.143 214 G CA 0.824 45.665 45.100 -0.433 0.000 0.788 214 G HN -0.222 8.047 8.290 -0.386 -0.211 0.534 215 Y N -1.083 119.012 120.300 -0.341 0.000 2.493 215 Y HA 0.128 nan 4.550 nan 0.000 0.275 215 Y C 0.399 175.591 175.900 -1.180 0.000 1.183 215 Y CA -2.380 55.389 58.100 -0.551 0.000 1.258 215 Y CB -1.371 36.877 38.460 -0.354 0.000 1.108 215 Y HN -0.590 7.368 8.280 -0.446 0.054 0.521 216 A N 0.566 122.838 122.820 -0.913 0.000 1.971 216 A HA -0.401 nan 4.320 nan 0.000 0.222 216 A C 1.209 178.482 177.584 -0.518 0.000 1.182 216 A CA 3.612 55.151 52.037 -0.829 0.000 0.649 216 A CB -0.791 18.048 19.000 -0.268 0.000 0.818 216 A HN -0.339 7.309 8.150 -0.557 0.168 0.458 217 K N -3.748 116.452 120.400 -0.334 0.000 2.418 217 K HA -0.122 nan 4.320 nan 0.000 0.195 217 K C 1.094 177.614 176.600 -0.133 0.000 1.035 217 K CA 2.239 58.422 56.287 -0.174 0.000 1.003 217 K CB -0.604 31.828 32.500 -0.113 0.000 0.793 217 K HN -0.103 7.923 8.250 -0.326 0.029 0.494 218 E N -2.036 118.050 120.200 -0.190 0.000 2.400 218 E HA -0.026 nan 4.350 nan 0.000 0.195 218 E C -0.476 176.152 176.600 0.045 0.000 1.012 218 E CA -0.172 56.188 56.400 -0.066 0.000 0.875 218 E CB 0.505 30.183 29.700 -0.037 0.000 0.859 218 E HN -0.315 7.716 8.360 -0.317 0.139 0.498 219 F N -0.126 119.825 119.950 0.003 0.000 2.506 219 F HA -0.053 nan 4.527 nan 0.000 0.351 219 F C 0.955 176.725 175.800 -0.049 0.000 1.136 219 F CA -1.530 56.456 58.000 -0.023 0.000 1.298 219 F CB 0.477 39.460 39.000 -0.029 0.000 1.145 219 F HN -0.759 7.366 8.300 -0.202 0.054 0.593 220 D N 1.643 122.126 120.400 0.138 0.000 2.360 220 D HA 0.251 nan 4.640 nan 0.000 0.242 220 D C -0.520 175.713 176.300 -0.112 0.000 1.184 220 D CA -1.622 52.374 54.000 -0.006 0.000 0.930 220 D CB -0.110 40.674 40.800 -0.027 0.000 1.161 220 D HN 0.290 8.745 8.370 0.143 0.000 0.447 221 P HA -0.167 nan 4.420 nan 0.000 0.226 221 P C 0.025 176.955 177.300 -0.617 0.000 1.153 221 P CA 1.776 64.663 63.100 -0.354 0.000 0.777 221 P CB -0.024 31.468 31.700 -0.347 0.000 0.794 222 A N -0.550 121.821 122.820 -0.749 0.000 1.898 222 A HA -0.131 nan 4.320 nan 0.000 0.214 222 A C 1.898 179.216 177.584 -0.443 0.000 1.183 222 A CA 2.938 54.547 52.037 -0.715 0.000 0.622 222 A CB -0.404 17.918 19.000 -1.131 0.000 0.824 222 A HN 0.105 8.107 8.150 -0.636 -0.234 0.444 223 I N -1.475 118.843 120.570 -0.419 0.000 2.179 223 I HA -0.510 nan 4.170 nan 0.000 0.242 223 I C 1.893 177.915 176.117 -0.159 0.000 1.088 223 I CA 2.830 63.959 61.300 -0.285 0.000 1.357 223 I CB -1.225 36.533 38.000 -0.403 0.000 1.051 223 I HN -0.300 7.913 8.210 -0.479 -0.290 0.409 224 T N 1.541 116.039 114.554 -0.092 0.000 2.665 224 T HA -0.415 nan 4.350 nan 0.000 0.268 224 T C 1.980 176.663 174.700 -0.029 0.000 1.035 224 T CA 5.154 67.257 62.100 0.005 0.000 1.151 224 T CB -0.662 68.216 68.868 0.016 0.000 0.862 224 T HN -0.234 7.944 8.240 -0.104 0.000 0.438 225 E N 1.424 121.592 120.200 -0.055 0.000 2.077 225 E HA -0.359 nan 4.350 nan 0.000 0.193 225 E C 1.727 178.320 176.600 -0.011 0.000 0.989 225 E CA 2.994 59.388 56.400 -0.011 0.000 0.800 225 E CB -0.001 29.726 29.700 0.045 0.000 0.746 225 E HN -0.623 7.666 8.360 -0.118 0.000 0.452 226 Y N 0.612 120.818 120.300 -0.157 0.000 2.114 226 Y HA -0.385 nan 4.550 nan 0.000 0.284 226 Y C 2.060 177.805 175.900 -0.258 0.000 1.143 226 Y CA 3.352 61.337 58.100 -0.192 0.000 1.135 226 Y CB 0.009 38.348 38.460 -0.201 0.000 0.980 226 Y HN -0.260 8.047 8.280 0.046 0.000 0.499 227 I N -1.910 118.478 120.570 -0.303 0.000 2.151 227 I HA -0.686 nan 4.170 nan 0.000 0.243 227 I C 2.182 178.051 176.117 -0.414 0.000 1.080 227 I CA 4.134 65.127 61.300 -0.512 0.000 1.339 227 I CB -0.340 37.507 38.000 -0.255 0.000 1.039 227 I HN 0.048 8.197 8.210 -0.101 0.000 0.409 228 Q N -1.859 117.834 119.800 -0.179 0.000 2.096 228 Q HA -0.354 nan 4.340 nan 0.000 0.204 228 Q C 2.838 178.785 176.000 -0.088 0.000 0.982 228 Q CA 3.219 59.002 55.803 -0.033 0.000 0.850 228 Q CB -0.649 28.110 28.738 0.035 0.000 0.901 228 Q HN -0.432 7.764 8.270 -0.123 0.000 0.422 229 R N -2.011 118.367 120.500 -0.203 0.000 2.148 229 R HA -0.271 nan 4.340 nan 0.000 0.227 229 R C 1.579 177.659 176.300 -0.366 0.000 1.103 229 R CA 2.453 58.421 56.100 -0.220 0.000 0.983 229 R CB -0.241 29.928 30.300 -0.218 0.000 0.874 229 R HN -0.075 7.963 8.270 -0.216 0.102 0.451 230 K N -3.052 116.985 120.400 -0.605 0.000 2.167 230 K HA -0.021 nan 4.320 nan 0.000 0.203 230 K C 1.803 178.172 176.600 -0.386 0.000 1.052 230 K CA 1.489 57.368 56.287 -0.679 0.000 0.956 230 K CB -0.141 31.759 32.500 -1.000 0.000 0.735 230 K HN -0.253 7.455 8.250 -0.678 0.135 0.451 231 K N -1.698 118.471 120.400 -0.385 0.000 2.211 231 K HA -0.080 nan 4.320 nan 0.000 0.201 231 K C 1.178 177.381 176.600 -0.662 0.000 1.052 231 K CA 2.599 58.613 56.287 -0.454 0.000 0.973 231 K CB 0.843 33.024 32.500 -0.532 0.000 0.766 231 K HN -0.608 7.401 8.250 -0.402 0.000 0.466 232 F N -1.629 118.263 119.950 -0.098 0.000 2.523 232 F HA 0.280 nan 4.527 nan 0.000 0.322 232 F C -2.159 173.595 175.800 -0.077 0.000 1.361 232 F CA -3.065 54.896 58.000 -0.066 0.000 1.151 232 F CB -0.011 38.955 39.000 -0.057 0.000 1.391 232 F HN -0.128 8.113 8.300 -0.098 0.000 0.566 233 P HA 0.094 nan 4.420 nan 0.000 0.262 233 P C -0.896 176.417 177.300 0.022 0.000 1.199 233 P CA -1.174 61.917 63.100 -0.015 0.000 0.763 233 P CB -0.290 31.393 31.700 -0.028 0.000 0.790 234 P HA -0.192 nan 4.420 nan 0.000 0.217 234 P C -0.567 176.741 177.300 0.012 0.000 1.150 234 P CA 2.250 65.357 63.100 0.013 0.000 0.832 234 P CB -0.271 31.429 31.700 -0.001 0.000 0.787 235 D N -4.705 115.700 120.400 0.009 0.000 2.363 235 D HA -0.167 nan 4.640 nan 0.000 0.226 235 D C -0.195 176.115 176.300 0.018 0.000 1.020 235 D CA -0.441 53.566 54.000 0.012 0.000 0.892 235 D CB -0.815 39.992 40.800 0.011 0.000 0.900 235 D HN 0.018 8.390 8.370 0.003 0.000 0.531 236 N N 0.039 118.753 118.700 0.023 0.000 2.738 236 N HA -0.336 nan 4.740 nan 0.000 0.249 236 N C -0.862 174.664 175.510 0.028 0.000 1.047 236 N CA 0.962 54.030 53.050 0.029 0.000 0.707 236 N CB -0.951 37.553 38.487 0.029 0.000 0.937 236 N HN -0.085 8.099 8.380 0.022 0.209 0.545 237 S N -1.444 114.274 115.700 0.029 0.000 2.566 237 S HA 0.136 nan 4.470 nan 0.000 0.277 237 S C -1.157 173.467 174.600 0.041 0.000 1.150 237 S CA -0.390 57.832 58.200 0.036 0.000 1.032 237 S CB 2.195 65.423 63.200 0.045 0.000 1.157 237 S HN -0.626 7.856 8.310 0.026 -0.157 0.507 238 A N 1.095 123.947 122.820 0.054 0.000 2.328 238 A HA 0.337 nan 4.320 nan 0.000 0.284 238 A C -2.077 175.564 177.584 0.095 0.000 1.160 238 A CA -1.564 50.506 52.037 0.055 0.000 0.818 238 A CB -0.276 18.752 19.000 0.046 0.000 1.087 238 A HN 0.199 8.386 8.150 0.062 0.000 0.504 239 P HA 0.057 nan 4.420 nan 0.000 0.271 239 P C -1.791 175.655 177.300 0.243 0.000 1.244 239 P CA -0.155 63.002 63.100 0.094 0.000 0.793 239 P CB 0.504 32.191 31.700 -0.021 0.000 0.984 240 Y N 0.203 120.512 120.300 0.016 0.000 2.310 240 Y HA -0.004 nan 4.550 nan 0.000 0.326 240 Y C 0.529 176.512 175.900 0.139 0.000 1.151 240 Y CA -0.582 57.578 58.100 0.101 0.000 1.195 240 Y CB 0.957 39.521 38.460 0.173 0.000 1.210 240 Y HN 0.015 8.455 8.280 0.268 0.000 0.483 241 G N 0.689 109.579 108.800 0.151 0.000 2.569 241 G HA2 -0.011 nan 3.960 nan 0.000 0.249 241 G HA3 -0.011 nan 3.960 nan 0.000 0.249 241 G C -2.334 172.548 174.900 -0.031 0.000 1.216 241 G CA -0.558 44.581 45.100 0.065 0.000 0.845 241 G HN 0.267 8.592 8.290 0.058 0.000 0.568 242 A N 1.567 124.287 122.820 -0.166 0.000 2.355 242 A HA 0.790 nan 4.320 nan 0.000 0.324 242 A C -0.880 176.593 177.584 -0.185 0.000 1.117 242 A CA -0.310 51.459 52.037 -0.447 0.000 0.785 242 A CB 2.097 20.738 19.000 -0.599 0.000 1.254 242 A HN 0.106 8.203 8.150 -0.090 0.000 0.453 243 R N 1.038 121.463 120.500 -0.125 0.000 2.535 243 R HA 0.243 nan 4.340 nan 0.000 0.274 243 R C -2.580 173.799 176.300 0.131 0.000 1.090 243 R CA -0.739 55.363 56.100 0.005 0.000 0.930 243 R CB 3.505 33.816 30.300 0.019 0.000 1.223 243 R HN 0.057 8.215 8.270 -0.186 0.000 0.441 244 Y N 3.375 123.672 120.300 -0.004 0.000 2.294 244 Y HA 0.049 nan 4.550 nan 0.000 0.329 244 Y C -1.562 174.369 175.900 0.051 0.000 1.135 244 Y CA -0.348 57.785 58.100 0.055 0.000 1.213 244 Y CB 0.675 39.170 38.460 0.059 0.000 1.141 244 Y HN -0.213 8.159 8.280 0.153 0.000 0.446 245 V N 6.547 126.372 119.914 -0.148 0.000 2.667 245 V HA -0.079 nan 4.120 nan 0.000 0.252 245 V C 0.593 176.544 176.094 -0.237 0.000 1.065 245 V CA 1.579 63.794 62.300 -0.141 0.000 1.083 245 V CB -0.039 31.709 31.823 -0.124 0.000 0.692 245 V HN 0.573 9.154 8.190 -0.180 -0.499 0.468 246 G N -0.865 107.570 108.800 -0.609 0.000 2.147 246 G HA2 -0.416 nan 3.960 nan 0.000 0.244 246 G HA3 -0.416 nan 3.960 nan 0.000 0.244 246 G C -1.300 173.479 174.900 -0.202 0.000 1.005 246 G CA 0.291 45.114 45.100 -0.461 0.000 0.713 246 G HN -0.161 7.818 8.290 -0.923 -0.243 0.515 247 S N -0.866 114.704 115.700 -0.217 0.000 2.756 247 S HA 0.334 nan 4.470 nan 0.000 0.303 247 S C 0.141 174.626 174.600 -0.191 0.000 1.135 247 S CA -2.329 55.793 58.200 -0.130 0.000 1.066 247 S CB 1.727 64.869 63.200 -0.096 0.000 1.008 247 S HN -0.813 7.486 8.310 -0.298 -0.168 0.482 248 M N 8.392 127.894 119.600 -0.164 0.000 2.082 248 M HA -0.399 nan 4.480 nan 0.000 0.258 248 M C 0.676 176.742 176.300 -0.390 0.000 1.069 248 M CA 4.460 59.591 55.300 -0.282 0.000 1.102 248 M CB 0.067 32.574 32.600 -0.154 0.000 1.336 248 M HN 0.483 8.801 8.290 -0.087 -0.080 0.404 249 V N -2.651 117.079 119.914 -0.306 0.000 2.407 249 V HA -0.419 nan 4.120 nan 0.000 0.248 249 V C 1.685 177.573 176.094 -0.342 0.000 1.055 249 V CA 3.883 65.940 62.300 -0.405 0.000 1.049 249 V CB -1.581 30.058 31.823 -0.307 0.000 0.662 249 V HN -0.408 7.831 8.190 -0.216 -0.178 0.455 250 A N -0.502 122.179 122.820 -0.231 0.000 1.872 250 A HA -0.268 nan 4.320 nan 0.000 0.214 250 A C 1.801 179.292 177.584 -0.157 0.000 1.187 250 A CA 3.336 55.289 52.037 -0.141 0.000 0.614 250 A CB -0.673 18.261 19.000 -0.111 0.000 0.826 250 A HN -0.376 7.622 8.150 -0.219 0.020 0.442 251 D N -0.684 119.558 120.400 -0.263 0.000 2.097 251 D HA -0.240 nan 4.640 nan 0.000 0.197 251 D C 2.431 178.533 176.300 -0.331 0.000 0.984 251 D CA 3.898 57.743 54.000 -0.258 0.000 0.826 251 D CB -0.063 40.546 40.800 -0.318 0.000 0.973 251 D HN -0.228 7.959 8.370 -0.305 0.000 0.460 252 V N 0.006 119.594 119.914 -0.545 0.000 2.255 252 V HA -0.436 nan 4.120 nan 0.000 0.247 252 V C 1.748 177.716 176.094 -0.210 0.000 1.051 252 V CA 4.781 66.842 62.300 -0.398 0.000 1.018 252 V CB -0.660 30.875 31.823 -0.480 0.000 0.641 252 V HN 0.366 8.148 8.190 -0.680 0.000 0.445 253 H N 0.079 118.983 119.070 -0.277 0.000 2.319 253 H HA -0.370 nan 4.556 nan 0.000 0.299 253 H C 1.950 177.280 175.328 0.002 0.000 1.092 253 H CA 3.887 59.893 56.048 -0.070 0.000 1.302 253 H CB 0.085 29.827 29.762 -0.033 0.000 1.373 253 H HN -0.146 7.879 8.280 -0.242 0.110 0.497 254 R N -2.023 118.451 120.500 -0.043 0.000 2.105 254 R HA -0.371 nan 4.340 nan 0.000 0.239 254 R C 2.214 178.517 176.300 0.006 0.000 1.135 254 R CA 3.489 59.581 56.100 -0.013 0.000 0.967 254 R CB -0.190 30.125 30.300 0.026 0.000 0.861 254 R HN -0.177 8.095 8.270 0.004 0.000 0.442 255 T N 2.461 117.015 114.554 0.000 0.000 2.708 255 T HA -0.246 nan 4.350 nan 0.000 0.266 255 T C 2.322 177.021 174.700 -0.001 0.000 1.037 255 T CA 4.500 66.626 62.100 0.043 0.000 1.146 255 T CB -0.589 68.325 68.868 0.077 0.000 0.865 255 T HN -0.362 7.864 8.240 -0.024 0.000 0.435 256 L N 0.729 121.917 121.223 -0.059 0.000 2.043 256 L HA -0.326 nan 4.340 nan 0.000 0.212 256 L C 1.186 178.006 176.870 -0.083 0.000 1.075 256 L CA 3.282 58.080 54.840 -0.069 0.000 0.752 256 L CB -0.076 41.933 42.059 -0.082 0.000 0.891 256 L HN -0.233 7.947 8.230 -0.083 0.000 0.432 257 V N -2.934 116.906 119.914 -0.122 0.000 2.500 257 V HA -0.192 nan 4.120 nan 0.000 0.243 257 V C 1.562 177.691 176.094 0.059 0.000 1.039 257 V CA 3.149 65.417 62.300 -0.053 0.000 1.053 257 V CB 0.005 31.772 31.823 -0.093 0.000 0.695 257 V HN -0.689 7.367 8.190 -0.182 0.025 0.463 258 Y N -0.835 119.422 120.300 -0.071 0.000 2.524 258 Y HA 0.183 nan 4.550 nan 0.000 0.270 258 Y C -0.607 175.270 175.900 -0.039 0.000 1.094 258 Y CA 0.592 58.664 58.100 -0.048 0.000 1.276 258 Y CB 2.896 41.331 38.460 -0.041 0.000 1.130 258 Y HN 0.050 8.406 8.280 0.127 0.000 0.536 259 G N -4.089 104.664 108.800 -0.078 0.000 2.612 259 G HA2 -0.341 nan 3.960 nan 0.000 0.686 259 G HA3 -0.341 nan 3.960 nan 0.000 0.686 259 G C -1.400 173.495 174.900 -0.007 0.000 1.274 259 G CA -0.646 44.404 45.100 -0.083 0.000 0.849 259 G HN -0.415 7.783 8.290 0.016 0.101 0.595 260 G N -1.212 107.611 108.800 0.038 0.000 2.342 260 G HA2 -0.239 nan 3.960 nan 0.000 0.220 260 G HA3 -0.239 nan 3.960 nan 0.000 0.220 260 G C -2.586 172.429 174.900 0.192 0.000 1.243 260 G CA -0.382 44.794 45.100 0.128 0.000 1.083 260 G HN -0.152 8.157 8.290 0.032 0.000 0.500 261 I N -0.184 120.547 120.570 0.270 0.000 2.828 261 I HA 1.016 nan 4.170 nan 0.000 0.302 261 I C -2.731 173.570 176.117 0.306 0.000 1.101 261 I CA -2.799 58.660 61.300 0.265 0.000 1.031 261 I CB 3.929 42.102 38.000 0.288 0.000 1.231 261 I HN -0.128 8.268 8.210 0.310 0.000 0.427 262 F N 7.637 127.678 119.950 0.151 0.000 2.547 262 F HA 0.697 nan 4.527 nan 0.000 0.316 262 F C -2.795 173.095 175.800 0.150 0.000 1.121 262 F CA -2.029 56.067 58.000 0.160 0.000 0.911 262 F CB 4.081 43.156 39.000 0.125 0.000 1.179 262 F HN 0.483 8.932 8.300 0.249 0.000 0.443 263 M N 7.155 126.283 119.600 -0.786 0.000 2.327 263 M HA 0.467 nan 4.480 nan 0.000 0.298 263 M C -2.511 173.424 176.300 -0.607 0.000 1.065 263 M CA -0.484 54.480 55.300 -0.560 0.000 0.916 263 M CB 4.078 36.518 32.600 -0.266 0.000 1.630 263 M HN 0.781 8.632 8.290 -0.732 0.000 0.442 264 Y N 3.828 123.871 120.300 -0.427 0.000 2.563 264 Y HA 0.444 nan 4.550 nan 0.000 0.351 264 Y C -3.287 172.548 175.900 -0.109 0.000 1.087 264 Y CA -2.736 55.260 58.100 -0.173 0.000 1.272 264 Y CB 2.404 40.844 38.460 -0.032 0.000 1.095 264 Y HN 0.636 8.790 8.280 -0.211 0.000 0.620 265 P HA 0.228 nan 4.420 nan 0.000 0.306 265 P C -1.972 175.396 177.300 0.113 0.000 1.309 265 P CA -1.672 61.448 63.100 0.033 0.000 0.759 265 P CB 1.449 33.107 31.700 -0.069 0.000 1.314 266 A N -2.882 119.986 122.820 0.079 0.000 2.340 266 A HA 0.168 nan 4.320 nan 0.000 0.268 266 A C -1.258 176.385 177.584 0.099 0.000 1.100 266 A CA -0.110 51.975 52.037 0.080 0.000 0.803 266 A CB 1.082 20.117 19.000 0.060 0.000 1.043 266 A HN 0.262 8.450 8.150 0.063 0.000 0.488 267 N N 1.549 120.294 118.700 0.075 0.000 3.703 267 N HA -0.024 nan 4.740 nan 0.000 0.319 267 N C -0.825 174.698 175.510 0.022 0.000 1.231 267 N CA 0.374 53.471 53.050 0.078 0.000 0.618 267 N CB 0.033 38.576 38.487 0.093 0.000 3.620 267 N HN -0.392 8.019 8.380 0.053 0.000 0.458 268 K N -1.518 118.873 120.400 -0.015 0.000 2.525 268 K HA -0.128 nan 4.320 nan 0.000 0.192 268 K C 1.305 177.900 176.600 -0.008 0.000 1.029 268 K CA 0.891 57.176 56.287 -0.004 0.000 1.029 268 K CB -0.056 32.446 32.500 0.004 0.000 0.814 268 K HN 0.211 8.430 8.250 -0.052 0.000 0.503 269 K N 1.371 121.759 120.400 -0.019 0.000 2.911 269 K HA -0.022 nan 4.320 nan 0.000 0.239 269 K C -1.246 175.359 176.600 0.009 0.000 1.090 269 K CA -0.980 55.306 56.287 -0.002 0.000 1.225 269 K CB -1.405 31.098 32.500 0.006 0.000 1.087 269 K HN -0.682 7.699 8.250 -0.042 -0.156 0.464 270 S N -1.183 114.524 115.700 0.012 0.000 3.722 270 S HA -0.306 nan 4.470 nan 0.000 0.687 270 S C -1.499 173.114 174.600 0.022 0.000 1.930 270 S CA 1.288 59.497 58.200 0.015 0.000 2.028 270 S CB -0.989 62.217 63.200 0.010 0.000 0.336 270 S HN -0.414 7.779 8.310 0.010 0.124 1.368 271 P HA 0.032 nan 4.420 nan 0.000 0.277 271 P C -1.690 175.614 177.300 0.007 0.000 1.617 271 P CA 0.461 63.572 63.100 0.019 0.000 0.829 271 P CB -0.929 30.782 31.700 0.018 0.000 1.774 272 K N -3.602 116.802 120.400 0.006 0.000 2.410 272 K HA 0.118 nan 4.320 nan 0.000 0.204 272 K C 0.202 176.798 176.600 -0.008 0.000 1.268 272 K CA -0.196 56.087 56.287 -0.006 0.000 0.896 272 K CB 2.415 34.911 32.500 -0.006 0.000 1.401 272 K HN -0.230 7.923 8.250 0.013 0.105 0.479 273 G N -0.720 108.083 108.800 0.005 0.000 2.710 273 G HA2 -0.378 nan 3.960 nan 0.000 0.668 273 G HA3 -0.378 nan 3.960 nan 0.000 0.668 273 G C -1.596 173.256 174.900 -0.080 0.000 1.320 273 G CA -0.379 44.729 45.100 0.013 0.000 0.860 273 G HN -0.179 8.011 8.290 0.009 0.105 0.538 274 K N -0.330 119.909 120.400 -0.269 0.000 2.214 274 K HA 0.055 nan 4.320 nan 0.000 0.201 274 K C 0.717 177.147 176.600 -0.283 0.000 1.049 274 K CA 0.799 56.891 56.287 -0.327 0.000 0.978 274 K CB 0.826 33.011 32.500 -0.524 0.000 0.842 274 K HN 0.233 8.242 8.250 -0.402 0.000 0.474 275 L N -1.112 119.893 121.223 -0.363 0.000 2.467 275 L HA -0.079 nan 4.340 nan 0.000 0.270 275 L C -0.662 176.130 176.870 -0.130 0.000 1.205 275 L CA 0.141 54.867 54.840 -0.190 0.000 0.828 275 L CB 0.130 42.109 42.059 -0.134 0.000 1.101 275 L HN -0.055 7.877 8.230 -0.497 0.000 0.479 276 R N -0.564 119.859 120.500 -0.129 0.000 2.428 276 R HA 0.310 nan 4.340 nan 0.000 0.294 276 R C 0.641 176.767 176.300 -0.289 0.000 1.000 276 R CA -1.374 54.582 56.100 -0.240 0.000 0.960 276 R CB 1.084 31.144 30.300 -0.399 0.000 1.076 276 R HN -0.380 8.237 8.270 -0.084 -0.397 0.475 277 L N 5.333 126.406 121.223 -0.250 0.000 2.005 277 L HA -0.178 nan 4.340 nan 0.000 0.207 277 L C 0.953 177.718 176.870 -0.174 0.000 1.072 277 L CA 3.474 58.215 54.840 -0.165 0.000 0.744 277 L CB 0.214 42.211 42.059 -0.103 0.000 0.895 277 L HN 0.654 8.749 8.230 -0.225 0.000 0.433 278 L N -3.686 117.375 121.223 -0.270 0.000 2.056 278 L HA -0.365 nan 4.340 nan 0.000 0.207 278 L C 0.747 177.604 176.870 -0.022 0.000 1.078 278 L CA 2.987 57.766 54.840 -0.102 0.000 0.749 278 L CB 0.055 42.084 42.059 -0.051 0.000 0.901 278 L HN -0.054 7.955 8.230 -0.369 0.000 0.433 279 Y N -11.147 109.174 120.300 0.035 0.000 2.426 279 Y HA 0.151 nan 4.550 nan 0.000 0.249 279 Y C -0.112 175.793 175.900 0.009 0.000 1.103 279 Y CA -1.478 56.634 58.100 0.022 0.000 1.256 279 Y CB 0.295 38.754 38.460 -0.001 0.000 1.208 279 Y HN -0.616 7.116 8.280 -0.914 0.000 0.519 280 E N 0.488 120.721 120.200 0.056 0.000 2.121 280 E HA 0.030 nan 4.350 nan 0.000 0.194 280 E C 1.631 178.235 176.600 0.006 0.000 0.940 280 E CA 2.444 58.871 56.400 0.046 0.000 0.884 280 E CB 1.444 31.163 29.700 0.033 0.000 0.874 280 E HN -0.622 7.657 8.360 -0.135 0.000 0.471 281 C N 0.401 119.690 119.300 -0.017 0.000 2.462 281 C HA -0.234 nan 4.460 nan 0.000 0.278 281 C C 1.916 176.923 174.990 0.027 0.000 1.253 281 C CA 4.648 63.673 59.018 0.012 0.000 1.713 281 C CB -1.193 26.546 27.740 -0.002 0.000 2.049 281 C HN 0.222 8.414 8.230 -0.062 0.000 0.477 282 N N 0.004 118.716 118.700 0.021 0.000 2.084 282 N HA -0.160 nan 4.740 nan 0.000 0.190 282 N C -1.093 174.454 175.510 0.062 0.000 1.030 282 N CA 4.952 58.035 53.050 0.055 0.000 0.849 282 N CB -1.650 36.879 38.487 0.069 0.000 1.012 282 N HN 0.170 8.546 8.380 -0.007 0.000 0.423 283 P HA -0.264 nan 4.420 nan 0.000 0.216 283 P C 1.258 178.598 177.300 0.066 0.000 1.153 283 P CA 3.087 66.181 63.100 -0.011 0.000 0.858 283 P CB -0.238 31.413 31.700 -0.081 0.000 0.789 284 M N -4.025 115.604 119.600 0.049 0.000 2.200 284 M HA -0.181 nan 4.480 nan 0.000 0.265 284 M C 2.212 178.564 176.300 0.086 0.000 1.066 284 M CA 1.598 56.932 55.300 0.057 0.000 1.127 284 M CB -1.180 31.416 32.600 -0.007 0.000 1.379 284 M HN -0.744 7.560 8.290 0.025 0.000 0.420 285 A N 0.356 123.229 122.820 0.088 0.000 1.898 285 A HA -0.266 nan 4.320 nan 0.000 0.216 285 A C 1.553 179.188 177.584 0.084 0.000 1.181 285 A CA 3.186 55.270 52.037 0.079 0.000 0.620 285 A CB -1.088 17.955 19.000 0.072 0.000 0.819 285 A HN 0.342 8.540 8.150 0.080 0.000 0.442 286 Y N -0.632 119.676 120.300 0.014 0.000 2.145 286 Y HA -0.515 nan 4.550 nan 0.000 0.286 286 Y C 1.985 177.895 175.900 0.017 0.000 1.145 286 Y CA 4.379 62.485 58.100 0.011 0.000 1.148 286 Y CB 0.189 38.644 38.460 -0.008 0.000 0.981 286 Y HN -0.062 8.353 8.280 0.225 0.000 0.507 287 V N -0.284 119.756 119.914 0.210 0.000 2.287 287 V HA -0.570 nan 4.120 nan 0.000 0.248 287 V C 2.245 178.370 176.094 0.051 0.000 1.053 287 V CA 4.863 67.246 62.300 0.140 0.000 1.027 287 V CB -0.963 30.976 31.823 0.193 0.000 0.646 287 V HN 0.042 8.385 8.190 0.256 0.000 0.447 288 M N -1.566 118.063 119.600 0.049 0.000 2.065 288 M HA -0.442 nan 4.480 nan 0.000 0.259 288 M C 2.560 178.848 176.300 -0.020 0.000 1.071 288 M CA 2.393 57.707 55.300 0.023 0.000 1.109 288 M CB -1.521 31.102 32.600 0.039 0.000 1.313 288 M HN -0.013 8.257 8.290 0.073 0.063 0.408 289 E N -0.506 119.660 120.200 -0.056 0.000 2.085 289 E HA -0.379 nan 4.350 nan 0.000 0.194 289 E C 3.046 179.573 176.600 -0.122 0.000 0.994 289 E CA 3.090 59.435 56.400 -0.091 0.000 0.801 289 E CB -0.263 29.365 29.700 -0.121 0.000 0.743 289 E HN 0.172 8.504 8.360 -0.047 0.000 0.453 290 K N -1.766 118.524 120.400 -0.183 0.000 2.147 290 K HA -0.221 nan 4.320 nan 0.000 0.205 290 K C 1.614 178.176 176.600 -0.063 0.000 1.049 290 K CA 1.960 58.159 56.287 -0.148 0.000 0.936 290 K CB -0.351 32.051 32.500 -0.163 0.000 0.722 290 K HN 0.010 8.121 8.250 -0.232 0.000 0.446 291 A N -5.174 117.625 122.820 -0.036 0.000 2.278 291 A HA 0.112 nan 4.320 nan 0.000 0.212 291 A C -0.427 177.144 177.584 -0.020 0.000 1.213 291 A CA -0.208 51.817 52.037 -0.020 0.000 0.840 291 A CB 0.490 19.485 19.000 -0.007 0.000 0.866 291 A HN -0.176 7.955 8.150 -0.031 0.000 0.489 292 G N -2.936 105.847 108.800 -0.028 0.000 2.248 292 G HA2 -0.376 nan 3.960 nan 0.000 0.252 292 G HA3 -0.376 nan 3.960 nan 0.000 0.252 292 G C -0.855 174.037 174.900 -0.013 0.000 1.085 292 G CA -0.154 44.932 45.100 -0.023 0.000 0.845 292 G HN -0.126 7.927 8.290 -0.041 0.212 0.494 293 G N -1.395 107.399 108.800 -0.010 0.000 3.251 293 G HA2 0.947 nan 3.960 nan 0.000 0.248 293 G HA3 0.947 nan 3.960 nan 0.000 0.248 293 G C -1.911 172.989 174.900 0.000 0.000 1.320 293 G CA -1.312 43.790 45.100 0.003 0.000 0.982 293 G HN -0.209 7.977 8.290 -0.018 0.094 0.575 294 L N -1.801 119.428 121.223 0.011 0.000 2.350 294 L HA 0.356 nan 4.340 nan 0.000 0.260 294 L C -1.986 174.894 176.870 0.017 0.000 1.015 294 L CA -0.963 53.879 54.840 0.004 0.000 0.821 294 L CB 4.331 46.388 42.059 -0.003 0.000 1.370 294 L HN 0.051 8.294 8.230 0.023 0.000 0.416 295 A N -0.906 121.919 122.820 0.009 0.000 2.446 295 A HA 0.614 nan 4.320 nan 0.000 0.282 295 A C -2.054 175.525 177.584 -0.007 0.000 1.102 295 A CA -0.592 51.456 52.037 0.019 0.000 0.737 295 A CB 2.079 21.100 19.000 0.035 0.000 1.212 295 A HN 0.071 8.220 8.150 -0.002 0.000 0.434 296 T N 4.771 119.306 114.554 -0.030 0.000 2.916 296 T HA 0.653 nan 4.350 nan 0.000 0.292 296 T C 0.002 174.647 174.700 -0.092 0.000 1.055 296 T CA -1.965 60.093 62.100 -0.070 0.000 1.009 296 T CB 3.312 72.121 68.868 -0.099 0.000 1.118 296 T HN 0.617 8.842 8.240 -0.024 0.000 0.497 297 T N 1.287 115.771 114.554 -0.117 0.000 3.129 297 T HA 0.305 nan 4.350 nan 0.000 0.251 297 T C 1.176 175.710 174.700 -0.278 0.000 1.117 297 T CA -0.673 61.344 62.100 -0.138 0.000 1.034 297 T CB 0.251 69.056 68.868 -0.105 0.000 0.968 297 T HN 0.602 8.778 8.240 -0.107 0.000 0.526 298 G N 1.740 110.309 108.800 -0.385 0.000 2.345 298 G HA2 -0.337 nan 3.960 nan 0.000 0.218 298 G HA3 -0.337 nan 3.960 nan 0.000 0.218 298 G C -0.075 174.494 174.900 -0.553 0.000 1.058 298 G CA 0.793 45.413 45.100 -0.801 0.000 0.632 298 G HN 0.177 8.224 8.290 -0.271 0.082 0.508 299 K N 0.514 120.719 120.400 -0.326 0.000 2.225 299 K HA 0.019 nan 4.320 nan 0.000 0.204 299 K C 0.137 176.666 176.600 -0.118 0.000 1.047 299 K CA 1.079 57.257 56.287 -0.181 0.000 0.970 299 K CB 1.412 33.839 32.500 -0.122 0.000 0.939 299 K HN -0.363 7.619 8.250 -0.289 0.094 0.472 300 E N -1.728 118.411 120.200 -0.102 0.000 2.378 300 E HA 0.292 nan 4.350 nan 0.000 0.265 300 E C -2.289 174.275 176.600 -0.060 0.000 0.932 300 E CA -2.181 54.179 56.400 -0.066 0.000 0.795 300 E CB 3.219 32.891 29.700 -0.046 0.000 1.296 300 E HN -0.250 8.041 8.360 -0.114 0.000 0.438 301 A N -1.244 121.553 122.820 -0.039 0.000 2.440 301 A HA 0.087 nan 4.320 nan 0.000 0.251 301 A C 1.379 178.953 177.584 -0.016 0.000 1.089 301 A CA 0.277 52.298 52.037 -0.027 0.000 0.779 301 A CB 0.469 19.460 19.000 -0.015 0.000 1.022 301 A HN 0.416 8.547 8.150 -0.031 0.000 0.492 302 V N 4.224 124.133 119.914 -0.009 0.000 2.407 302 V HA -0.361 nan 4.120 nan 0.000 0.248 302 V C 1.708 177.816 176.094 0.023 0.000 1.055 302 V CA 3.969 66.271 62.300 0.003 0.000 1.049 302 V CB -0.439 31.392 31.823 0.015 0.000 0.662 302 V HN 0.063 8.247 8.190 -0.010 0.000 0.455 303 L N -3.214 118.030 121.223 0.034 0.000 2.456 303 L HA -0.327 nan 4.340 nan 0.000 0.224 303 L C 0.841 177.744 176.870 0.056 0.000 1.148 303 L CA 2.382 57.259 54.840 0.062 0.000 0.825 303 L CB -0.750 41.349 42.059 0.067 0.000 0.937 303 L HN -0.019 8.207 8.230 0.024 0.018 0.450 304 D N -1.809 118.608 120.400 0.029 0.000 2.360 304 D HA -0.018 nan 4.640 nan 0.000 0.210 304 D C 0.160 176.468 176.300 0.013 0.000 1.047 304 D CA 1.080 55.093 54.000 0.022 0.000 0.854 304 D CB 0.744 41.550 40.800 0.010 0.000 0.936 304 D HN -0.737 7.598 8.370 0.017 0.046 0.514 305 I N 0.804 121.380 120.570 0.010 0.000 2.683 305 I HA -0.248 nan 4.170 nan 0.000 0.286 305 I C -1.275 174.842 176.117 -0.000 0.000 1.175 305 I CA 1.406 62.705 61.300 -0.001 0.000 1.429 305 I CB 0.432 38.428 38.000 -0.007 0.000 1.371 305 I HN -0.850 7.313 8.210 0.015 0.056 0.569 306 V N 7.416 127.325 119.914 -0.009 0.000 2.368 306 V HA 0.159 nan 4.120 nan 0.000 0.266 306 V C -1.304 174.775 176.094 -0.025 0.000 1.045 306 V CA -2.363 59.927 62.300 -0.016 0.000 0.899 306 V CB -0.599 31.213 31.823 -0.018 0.000 1.006 306 V HN 0.286 8.469 8.190 -0.011 0.000 0.470 307 P HA 0.184 nan 4.420 nan 0.000 0.269 307 P C -1.325 175.950 177.300 -0.042 0.000 1.215 307 P CA -0.146 62.930 63.100 -0.040 0.000 0.780 307 P CB 0.796 32.466 31.700 -0.050 0.000 0.898 308 T N 0.796 115.327 114.554 -0.038 0.000 2.954 308 T HA 0.142 nan 4.350 nan 0.000 0.252 308 T C -0.979 173.701 174.700 -0.033 0.000 0.983 308 T CA 0.697 62.778 62.100 -0.032 0.000 0.941 308 T CB 1.251 70.106 68.868 -0.023 0.000 1.141 308 T HN 0.333 8.885 8.240 -0.037 -0.334 0.500 309 D N -0.309 120.068 120.400 -0.039 0.000 2.661 309 D HA 0.256 nan 4.640 nan 0.000 0.228 309 D C 0.198 176.454 176.300 -0.074 0.000 1.183 309 D CA -1.433 52.543 54.000 -0.040 0.000 0.844 309 D CB 2.309 43.103 40.800 -0.010 0.000 1.555 309 D HN -0.769 7.692 8.370 -0.043 -0.117 0.453 310 I N -3.715 116.778 120.570 -0.128 0.000 2.406 310 I HA 0.050 nan 4.170 nan 0.000 0.249 310 I C 0.568 176.552 176.117 -0.222 0.000 1.122 310 I CA 1.918 63.093 61.300 -0.208 0.000 1.431 310 I CB 0.416 38.228 38.000 -0.313 0.000 1.087 310 I HN 0.523 8.660 8.210 -0.122 0.000 0.424 311 H N -2.024 117.062 119.070 0.027 0.000 2.568 311 H HA 0.183 nan 4.556 nan 0.000 0.302 311 H C -1.000 174.300 175.328 -0.047 0.000 1.065 311 H CA -1.855 54.205 56.048 0.020 0.000 1.140 311 H CB -1.659 28.151 29.762 0.080 0.000 1.474 311 H HN -0.146 8.396 8.280 -0.092 -0.317 0.545 312 Q N 1.038 120.839 119.800 0.002 0.000 2.395 312 Q HA -0.137 nan 4.340 nan 0.000 0.271 312 Q C -0.776 175.185 176.000 -0.066 0.000 1.026 312 Q CA 0.502 56.288 55.803 -0.028 0.000 0.900 312 Q CB 0.869 29.580 28.738 -0.045 0.000 1.266 312 Q HN -0.615 7.535 8.270 -0.038 0.097 0.430 313 R N 2.424 122.894 120.500 -0.051 0.000 2.782 313 R HA 0.796 nan 4.340 nan 0.000 0.258 313 R C -1.301 174.963 176.300 -0.060 0.000 1.055 313 R CA -1.173 54.886 56.100 -0.069 0.000 1.065 313 R CB 2.578 32.844 30.300 -0.056 0.000 1.172 313 R HN 0.223 8.473 8.270 -0.034 0.000 0.510 314 A N -0.093 122.691 122.820 -0.061 0.000 2.566 314 A HA 0.387 nan 4.320 nan 0.000 0.297 314 A C -3.333 174.235 177.584 -0.028 0.000 1.059 314 A CA -2.292 49.721 52.037 -0.041 0.000 0.691 314 A CB 1.423 20.400 19.000 -0.038 0.000 1.282 314 A HN 0.225 8.329 8.150 -0.076 0.000 0.401 315 P HA 0.119 nan 4.420 nan 0.000 0.267 315 P C -1.731 175.570 177.300 0.003 0.000 1.200 315 P CA 0.158 63.264 63.100 0.011 0.000 0.772 315 P CB 0.469 32.165 31.700 -0.007 0.000 0.855 316 I N 2.551 123.138 120.570 0.029 0.000 2.692 316 I HA 0.352 nan 4.170 nan 0.000 0.293 316 I C -2.361 173.756 176.117 0.001 0.000 1.200 316 I CA -0.478 60.843 61.300 0.035 0.000 1.036 316 I CB 4.619 42.680 38.000 0.102 0.000 1.258 316 I HN -0.131 8.113 8.210 0.056 0.000 0.421 317 I N 8.022 128.585 120.570 -0.013 0.000 2.512 317 I HA 0.771 nan 4.170 nan 0.000 0.287 317 I C -2.273 173.862 176.117 0.030 0.000 1.069 317 I CA -0.688 60.587 61.300 -0.041 0.000 1.056 317 I CB 2.775 40.728 38.000 -0.079 0.000 1.229 317 I HN 0.274 8.480 8.210 -0.005 0.000 0.429 318 L N 2.287 123.574 121.223 0.105 0.000 2.479 318 L HA 0.964 nan 4.340 nan 0.000 0.255 318 L C -1.519 175.439 176.870 0.147 0.000 1.026 318 L CA -1.666 53.249 54.840 0.126 0.000 0.842 318 L CB 2.922 45.079 42.059 0.164 0.000 1.444 318 L HN 0.707 9.013 8.230 0.126 0.000 0.409 319 G N -3.075 105.789 108.800 0.107 0.000 2.339 319 G HA2 -0.097 nan 3.960 nan 0.000 0.275 319 G HA3 -0.097 nan 3.960 nan 0.000 0.275 319 G C -1.772 173.171 174.900 0.071 0.000 1.323 319 G CA 0.297 45.462 45.100 0.108 0.000 0.927 319 G HN 0.056 8.393 8.290 0.078 0.000 0.486 320 S N 1.520 117.262 115.700 0.070 0.000 2.561 320 S HA -0.014 nan 4.470 nan 0.000 0.294 320 S C -0.565 174.064 174.600 0.048 0.000 1.294 320 S CA 0.423 58.653 58.200 0.050 0.000 1.055 320 S CB -0.660 62.572 63.200 0.054 0.000 0.819 320 S HN 0.002 8.364 8.310 0.087 0.000 0.503 321 P HA -0.212 nan 4.420 nan 0.000 0.211 321 P C 1.432 178.753 177.300 0.034 0.000 1.179 321 P CA 2.648 65.763 63.100 0.024 0.000 0.910 321 P CB 0.311 32.019 31.700 0.013 0.000 0.785 322 E N -3.756 116.470 120.200 0.044 0.000 2.267 322 E HA -0.358 nan 4.350 nan 0.000 0.197 322 E C 2.403 179.056 176.600 0.088 0.000 0.998 322 E CA 2.999 59.433 56.400 0.057 0.000 0.830 322 E CB -0.589 29.147 29.700 0.059 0.000 0.751 322 E HN 0.048 8.431 8.360 0.039 0.000 0.491 323 D N -1.024 119.444 120.400 0.114 0.000 2.240 323 D HA -0.036 nan 4.640 nan 0.000 0.206 323 D C 2.030 178.357 176.300 0.046 0.000 0.963 323 D CA 2.885 56.983 54.000 0.164 0.000 0.863 323 D CB 0.036 40.993 40.800 0.262 0.000 0.973 323 D HN -0.650 7.753 8.370 0.104 0.029 0.501 324 V N -0.355 119.569 119.914 0.017 0.000 2.591 324 V HA -0.216 nan 4.120 nan 0.000 0.249 324 V C 2.030 178.094 176.094 -0.050 0.000 1.053 324 V CA 3.878 66.153 62.300 -0.042 0.000 1.068 324 V CB -0.725 31.090 31.823 -0.012 0.000 0.689 324 V HN -0.229 7.987 8.190 0.044 0.000 0.462 325 T N -1.763 112.782 114.554 -0.014 0.000 2.857 325 T HA -0.335 nan 4.350 nan 0.000 0.266 325 T C 1.246 175.941 174.700 -0.009 0.000 1.048 325 T CA 4.372 66.467 62.100 -0.009 0.000 1.139 325 T CB -0.541 68.331 68.868 0.006 0.000 0.874 325 T HN 0.295 8.538 8.240 0.006 0.000 0.455 326 E N 2.623 122.825 120.200 0.003 0.000 2.097 326 E HA -0.369 nan 4.350 nan 0.000 0.196 326 E C 1.709 178.286 176.600 -0.038 0.000 1.000 326 E CA 2.901 59.315 56.400 0.023 0.000 0.804 326 E CB -0.188 29.573 29.700 0.101 0.000 0.740 326 E HN -0.685 7.688 8.360 0.022 0.000 0.454 327 L N -0.841 120.261 121.223 -0.201 0.000 2.131 327 L HA -0.173 nan 4.340 nan 0.000 0.206 327 L C 1.568 178.438 176.870 -0.001 0.000 1.087 327 L CA 2.728 57.385 54.840 -0.306 0.000 0.767 327 L CB -0.059 41.613 42.059 -0.645 0.000 0.917 327 L HN -0.785 7.307 8.230 -0.218 0.008 0.441 328 L N -1.041 120.195 121.223 0.022 0.000 2.083 328 L HA -0.527 nan 4.340 nan 0.000 0.209 328 L C 2.054 178.980 176.870 0.094 0.000 1.083 328 L CA 3.642 58.535 54.840 0.088 0.000 0.752 328 L CB -0.691 41.371 42.059 0.005 0.000 0.899 328 L HN -0.129 8.005 8.230 -0.044 0.070 0.433 329 E N -0.320 119.907 120.200 0.044 0.000 2.058 329 E HA -0.406 nan 4.350 nan 0.000 0.194 329 E C 2.610 179.237 176.600 0.045 0.000 0.997 329 E CA 3.408 59.830 56.400 0.035 0.000 0.801 329 E CB -0.232 29.480 29.700 0.019 0.000 0.746 329 E HN 0.063 8.435 8.360 0.020 0.000 0.450 330 I N -0.440 120.155 120.570 0.043 0.000 2.315 330 I HA -0.472 nan 4.170 nan 0.000 0.248 330 I C 2.267 178.449 176.117 0.109 0.000 1.117 330 I CA 3.839 65.170 61.300 0.053 0.000 1.404 330 I CB -0.212 37.801 38.000 0.023 0.000 1.071 330 I HN -0.637 7.504 8.210 0.027 0.086 0.419 331 Y N -0.834 119.505 120.300 0.064 0.000 2.181 331 Y HA -0.480 nan 4.550 nan 0.000 0.288 331 Y C 2.863 178.804 175.900 0.068 0.000 1.146 331 Y CA 4.333 62.471 58.100 0.063 0.000 1.164 331 Y CB -0.440 38.012 38.460 -0.013 0.000 0.982 331 Y HN 0.083 8.370 8.280 0.171 0.095 0.515 332 Q N -0.316 119.591 119.800 0.179 0.000 2.123 332 Q HA -0.323 nan 4.340 nan 0.000 0.199 332 Q C 1.928 177.948 176.000 0.034 0.000 0.966 332 Q CA 2.721 58.579 55.803 0.092 0.000 0.845 332 Q CB 0.007 28.779 28.738 0.057 0.000 0.907 332 Q HN 0.098 8.391 8.270 0.174 0.081 0.439 333 K N -1.972 118.416 120.400 -0.020 0.000 2.360 333 K HA -0.242 nan 4.320 nan 0.000 0.201 333 K C 0.906 177.336 176.600 -0.283 0.000 1.046 333 K CA 1.878 58.069 56.287 -0.160 0.000 0.940 333 K CB 0.006 32.363 32.500 -0.239 0.000 0.748 333 K HN -0.145 8.038 8.250 0.010 0.073 0.465 334 H N -2.227 116.835 119.070 -0.014 0.000 2.539 334 H HA 0.085 nan 4.556 nan 0.000 0.293 334 H C -1.730 173.603 175.328 0.008 0.000 1.156 334 H CA -0.443 55.594 56.048 -0.018 0.000 1.012 334 H CB 0.003 29.731 29.762 -0.057 0.000 1.600 334 H HN -0.596 7.545 8.280 0.096 0.196 0.538 335 A N 0.000 122.853 122.820 0.054 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.066 52.037 0.048 0.000 0.836 335 A CB 0.000 19.034 19.000 0.057 0.000 0.831 335 A HN 0.000 8.068 8.150 -0.001 0.082 0.486