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 3fbp_1_B DATA FIRST_RESID 6 DATA SEQUENCE FDTNIVTLTR FVMEQGRKAR GTGEMTQLLN SLCTAVKAIS TAVRKAGIXX 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 0.000 175.800 175.800 -0.000 0.000 0.967 6 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 6 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 7 D N 4.246 124.726 120.400 0.133 0.000 2.493 7 D HA 0.122 nan 4.640 nan 0.000 0.235 7 D C 1.328 177.665 176.300 0.062 0.000 1.117 7 D CA -0.313 53.736 54.000 0.083 0.000 0.930 7 D CB -0.306 40.521 40.800 0.045 0.000 1.010 7 D HN 0.036 8.468 8.370 0.103 0.000 0.514 8 T N -0.097 114.495 114.554 0.063 0.000 3.091 8 T HA -0.371 nan 4.350 nan 0.000 0.263 8 T C 0.546 175.269 174.700 0.039 0.000 1.200 8 T CA 1.517 63.645 62.100 0.047 0.000 1.133 8 T CB -0.648 68.243 68.868 0.039 0.000 0.739 8 T HN 0.531 8.816 8.240 0.074 0.000 0.637 9 N N 0.488 119.213 118.700 0.040 0.000 2.675 9 N HA 0.159 nan 4.740 nan 0.000 0.254 9 N C -1.869 173.668 175.510 0.046 0.000 1.224 9 N CA 0.085 53.159 53.050 0.041 0.000 0.777 9 N CB 1.328 39.838 38.487 0.038 0.000 1.256 9 N HN -0.211 8.128 8.380 0.041 0.065 0.531 10 I N 0.022 120.621 120.570 0.049 0.000 2.331 10 I HA 0.204 nan 4.170 nan 0.000 0.292 10 I C -0.436 175.726 176.117 0.075 0.000 0.998 10 I CA -0.707 60.626 61.300 0.055 0.000 1.267 10 I CB 0.607 38.634 38.000 0.045 0.000 1.386 10 I HN -0.252 7.986 8.210 0.046 0.000 0.476 11 V N 8.378 128.348 119.914 0.093 0.000 2.287 11 V HA 0.045 nan 4.120 nan 0.000 0.246 11 V C -0.074 176.124 176.094 0.173 0.000 1.165 11 V CA -0.633 61.751 62.300 0.140 0.000 1.088 11 V CB -2.068 29.848 31.823 0.154 0.000 1.242 11 V HN 0.648 8.886 8.190 0.079 0.000 0.497 12 T N 3.651 118.292 114.554 0.145 0.000 2.898 12 T HA 0.205 nan 4.350 nan 0.000 0.301 12 T C 0.903 175.692 174.700 0.147 0.000 1.049 12 T CA -0.502 61.679 62.100 0.135 0.000 1.095 12 T CB 1.438 70.355 68.868 0.080 0.000 0.976 12 T HN -0.397 7.914 8.240 0.119 0.000 0.539 13 L N 3.097 124.338 121.223 0.031 0.000 1.997 13 L HA -0.436 nan 4.340 nan 0.000 0.216 13 L C 1.026 177.858 176.870 -0.062 0.000 1.074 13 L CA 4.400 59.053 54.840 -0.311 0.000 0.763 13 L CB -0.200 41.444 42.059 -0.692 0.000 0.890 13 L HN 0.633 8.912 8.230 0.082 0.000 0.434 14 T N -1.701 112.832 114.554 -0.036 0.000 2.721 14 T HA -0.463 nan 4.350 nan 0.000 0.268 14 T C 2.443 177.173 174.700 0.050 0.000 1.038 14 T CA 4.121 66.220 62.100 -0.002 0.000 1.145 14 T CB -1.044 67.822 68.868 -0.003 0.000 0.858 14 T HN 0.139 8.352 8.240 -0.045 0.000 0.459 15 R N 1.760 122.315 120.500 0.092 0.000 2.064 15 R HA -0.258 nan 4.340 nan 0.000 0.228 15 R C 1.607 177.994 176.300 0.146 0.000 1.144 15 R CA 2.994 59.156 56.100 0.103 0.000 0.932 15 R CB -0.163 30.210 30.300 0.122 0.000 0.833 15 R HN -0.743 7.458 8.270 0.102 0.129 0.429 16 F N 0.252 120.239 119.950 0.061 0.000 2.087 16 F HA -0.433 nan 4.527 nan 0.000 0.299 16 F C 1.945 177.779 175.800 0.058 0.000 1.100 16 F CA 3.857 61.911 58.000 0.091 0.000 1.226 16 F CB -0.011 39.112 39.000 0.204 0.000 0.983 16 F HN -0.350 8.170 8.300 0.366 0.000 0.479 17 V N -0.667 119.377 119.914 0.216 0.000 2.295 17 V HA -0.567 nan 4.120 nan 0.000 0.246 17 V C 1.963 178.040 176.094 -0.030 0.000 1.049 17 V CA 4.958 67.302 62.300 0.074 0.000 1.024 17 V CB -0.744 31.116 31.823 0.061 0.000 0.648 17 V HN 0.309 8.676 8.190 0.295 0.000 0.447 18 M N -1.410 118.185 119.600 -0.009 0.000 2.117 18 M HA -0.479 nan 4.480 nan 0.000 0.262 18 M C 2.053 178.324 176.300 -0.049 0.000 1.065 18 M CA 4.385 59.673 55.300 -0.020 0.000 1.114 18 M CB -0.306 32.293 32.600 -0.001 0.000 1.361 18 M HN -0.273 7.958 8.290 0.026 0.075 0.408 19 E N -1.685 118.468 120.200 -0.079 0.000 2.152 19 E HA -0.301 nan 4.350 nan 0.000 0.192 19 E C 2.970 179.482 176.600 -0.145 0.000 0.983 19 E CA 2.745 59.088 56.400 -0.096 0.000 0.818 19 E CB -0.397 29.252 29.700 -0.085 0.000 0.758 19 E HN -0.143 8.178 8.360 -0.064 0.000 0.467 20 Q N -0.347 119.308 119.800 -0.241 0.000 2.123 20 Q HA -0.157 nan 4.340 nan 0.000 0.199 20 Q C 2.941 178.879 176.000 -0.103 0.000 0.966 20 Q CA 2.701 58.375 55.803 -0.216 0.000 0.845 20 Q CB -0.143 28.412 28.738 -0.305 0.000 0.907 20 Q HN -0.136 7.949 8.270 -0.309 0.000 0.439 21 G N -0.861 107.893 108.800 -0.076 0.000 2.494 21 G HA2 -0.218 nan 3.960 nan 0.000 0.216 21 G HA3 -0.218 nan 3.960 nan 0.000 0.216 21 G C 0.759 175.650 174.900 -0.014 0.000 1.140 21 G CA 1.086 46.170 45.100 -0.028 0.000 0.801 21 G HN 0.339 8.474 8.290 -0.094 0.099 0.536 22 R N 2.349 122.836 120.500 -0.022 0.000 2.096 22 R HA -0.243 nan 4.340 nan 0.000 0.235 22 R C 1.440 177.734 176.300 -0.010 0.000 1.127 22 R CA 1.586 57.679 56.100 -0.012 0.000 0.968 22 R CB -0.132 30.159 30.300 -0.015 0.000 0.861 22 R HN 0.254 8.503 8.270 -0.036 0.000 0.440 23 K N 0.004 120.392 120.400 -0.020 0.000 3.006 23 K HA -0.094 nan 4.320 nan 0.000 0.265 23 K C -1.210 175.386 176.600 -0.007 0.000 1.279 23 K CA 0.001 56.278 56.287 -0.017 0.000 1.229 23 K CB -1.268 31.213 32.500 -0.031 0.000 1.555 23 K HN -0.410 7.809 8.250 -0.032 0.011 0.300 24 A N 0.685 123.507 122.820 0.003 0.000 3.088 24 A HA -0.007 nan 4.320 nan 0.000 0.163 24 A C -1.144 176.451 177.584 0.019 0.000 1.387 24 A CA 0.137 52.183 52.037 0.015 0.000 1.739 24 A CB 1.276 20.290 19.000 0.024 0.000 1.635 24 A HN 0.208 8.263 8.150 0.002 0.096 0.721 25 R N 0.952 121.464 120.500 0.020 0.000 3.824 25 R HA -0.290 nan 4.340 nan 0.000 0.502 25 R C -0.435 175.882 176.300 0.028 0.000 0.241 25 R CA 0.420 56.532 56.100 0.021 0.000 1.568 25 R CB -0.985 29.322 30.300 0.012 0.000 1.045 25 R HN 0.585 8.866 8.270 0.019 0.000 0.545 26 G N -1.173 107.641 108.800 0.025 0.000 2.475 26 G HA2 -0.222 nan 3.960 nan 0.000 0.223 26 G HA3 -0.222 nan 3.960 nan 0.000 0.223 26 G C -0.244 174.676 174.900 0.034 0.000 1.201 26 G CA -0.309 44.805 45.100 0.024 0.000 0.962 26 G HN 0.145 8.448 8.290 0.021 0.000 0.586 27 T N 4.174 118.751 114.554 0.038 0.000 3.591 27 T HA 0.188 nan 4.350 nan 0.000 0.232 27 T C -0.110 174.650 174.700 0.101 0.000 1.116 27 T CA -0.335 61.798 62.100 0.055 0.000 1.063 27 T CB -1.472 67.416 68.868 0.034 0.000 1.227 27 T HN 0.329 8.585 8.240 0.028 0.000 0.685 28 G N 1.498 110.363 108.800 0.108 0.000 3.101 28 G HA2 0.203 nan 3.960 nan 0.000 0.272 28 G HA3 0.203 nan 3.960 nan 0.000 0.272 28 G C -0.266 174.730 174.900 0.159 0.000 0.801 28 G CA -0.585 44.610 45.100 0.158 0.000 1.978 28 G HN -0.404 7.863 8.290 0.076 0.069 0.591 29 E N 4.986 125.344 120.200 0.263 0.000 2.331 29 E HA -0.416 nan 4.350 nan 0.000 0.199 29 E C 1.971 178.589 176.600 0.029 0.000 1.008 29 E CA 2.115 58.637 56.400 0.204 0.000 0.843 29 E CB -0.201 29.713 29.700 0.358 0.000 0.761 29 E HN -0.405 8.137 8.360 0.371 0.040 0.507 30 M N -1.186 118.338 119.600 -0.126 0.000 2.240 30 M HA -0.477 nan 4.480 nan 0.000 0.250 30 M C 2.009 178.224 176.300 -0.142 0.000 1.075 30 M CA 2.730 57.874 55.300 -0.260 0.000 1.072 30 M CB -1.467 31.026 32.600 -0.177 0.000 1.305 30 M HN -0.348 7.867 8.290 -0.032 0.055 0.414 31 T N 0.534 115.048 114.554 -0.067 0.000 2.622 31 T HA -0.356 nan 4.350 nan 0.000 0.266 31 T C 1.795 176.461 174.700 -0.057 0.000 1.047 31 T CA 5.124 67.191 62.100 -0.055 0.000 1.159 31 T CB -0.508 68.348 68.868 -0.021 0.000 0.863 31 T HN -0.153 8.064 8.240 -0.037 0.000 0.422 32 Q N 1.021 120.806 119.800 -0.024 0.000 2.364 32 Q HA -0.202 nan 4.340 nan 0.000 0.207 32 Q C 2.224 178.193 176.000 -0.052 0.000 0.970 32 Q CA 2.544 58.336 55.803 -0.018 0.000 0.888 32 Q CB -0.961 27.797 28.738 0.034 0.000 0.951 32 Q HN -0.317 7.952 8.270 -0.003 0.000 0.469 33 L N 1.720 122.893 121.223 -0.082 0.000 1.988 33 L HA -0.268 nan 4.340 nan 0.000 0.207 33 L C 1.331 178.088 176.870 -0.189 0.000 1.071 33 L CA 3.248 58.007 54.840 -0.134 0.000 0.744 33 L CB -0.144 41.796 42.059 -0.200 0.000 0.893 33 L HN -0.152 7.939 8.230 -0.076 0.094 0.433 34 L N -2.435 118.662 121.223 -0.211 0.000 2.141 34 L HA -0.514 nan 4.340 nan 0.000 0.209 34 L C 2.262 178.990 176.870 -0.237 0.000 1.094 34 L CA 3.216 57.894 54.840 -0.269 0.000 0.763 34 L CB -0.970 40.941 42.059 -0.247 0.000 0.908 34 L HN 0.485 8.498 8.230 -0.186 0.106 0.437 35 N N -0.774 117.831 118.700 -0.159 0.000 2.084 35 N HA -0.329 nan 4.740 nan 0.000 0.190 35 N C 2.384 177.826 175.510 -0.113 0.000 1.030 35 N CA 3.551 56.534 53.050 -0.113 0.000 0.849 35 N CB 0.042 38.488 38.487 -0.069 0.000 1.012 35 N HN 0.314 8.590 8.380 -0.138 0.021 0.423 36 S N 0.608 116.236 115.700 -0.121 0.000 2.399 36 S HA -0.283 nan 4.470 nan 0.000 0.231 36 S C 1.950 176.445 174.600 -0.176 0.000 1.022 36 S CA 3.604 61.727 58.200 -0.128 0.000 0.983 36 S CB -0.039 63.086 63.200 -0.125 0.000 0.803 36 S HN -0.462 7.780 8.310 -0.114 0.000 0.480 37 L N 1.847 122.921 121.223 -0.247 0.000 2.083 37 L HA -0.257 nan 4.340 nan 0.000 0.209 37 L C 1.247 177.961 176.870 -0.260 0.000 1.083 37 L CA 3.230 57.869 54.840 -0.334 0.000 0.752 37 L CB -0.122 41.617 42.059 -0.534 0.000 0.899 37 L HN -0.189 7.806 8.230 -0.252 0.084 0.433 38 C N -1.774 117.402 119.300 -0.208 0.000 2.440 38 C HA -0.363 nan 4.460 nan 0.000 0.278 38 C C 2.028 177.024 174.990 0.011 0.000 1.295 38 C CA 4.390 63.360 59.018 -0.080 0.000 1.738 38 C CB -2.155 25.573 27.740 -0.020 0.000 1.987 38 C HN 0.247 8.247 8.230 -0.218 0.099 0.492 39 T N 1.612 116.146 114.554 -0.034 0.000 2.746 39 T HA -0.361 nan 4.350 nan 0.000 0.267 39 T C 1.464 176.148 174.700 -0.027 0.000 1.039 39 T CA 5.394 67.481 62.100 -0.022 0.000 1.142 39 T CB -0.507 68.335 68.868 -0.042 0.000 0.866 39 T HN -0.435 7.766 8.240 -0.065 0.000 0.444 40 A N 0.616 123.399 122.820 -0.062 0.000 1.929 40 A HA -0.136 nan 4.320 nan 0.000 0.216 40 A C 1.737 179.318 177.584 -0.005 0.000 1.176 40 A CA 3.151 55.153 52.037 -0.058 0.000 0.628 40 A CB -0.766 18.169 19.000 -0.109 0.000 0.816 40 A HN -0.538 7.554 8.150 -0.096 0.000 0.444 41 V N -0.467 119.465 119.914 0.030 0.000 2.407 41 V HA -0.540 nan 4.120 nan 0.000 0.248 41 V C 2.128 178.361 176.094 0.230 0.000 1.055 41 V CA 4.657 67.064 62.300 0.178 0.000 1.049 41 V CB -1.098 30.791 31.823 0.110 0.000 0.662 41 V HN -0.072 8.099 8.190 -0.032 0.000 0.455 42 K N -0.817 119.685 120.400 0.169 0.000 1.973 42 K HA -0.402 nan 4.320 nan 0.000 0.212 42 K C 1.973 178.589 176.600 0.027 0.000 1.047 42 K CA 3.636 59.986 56.287 0.105 0.000 0.937 42 K CB -0.249 32.279 32.500 0.046 0.000 0.721 42 K HN 0.013 8.351 8.250 0.146 0.000 0.440 43 A N -1.053 121.766 122.820 -0.001 0.000 1.958 43 A HA -0.268 nan 4.320 nan 0.000 0.221 43 A C 2.533 180.072 177.584 -0.075 0.000 1.178 43 A CA 2.904 54.919 52.037 -0.037 0.000 0.642 43 A CB -0.855 18.122 19.000 -0.038 0.000 0.816 43 A HN -0.245 7.909 8.150 0.007 0.000 0.453 44 I N -2.503 118.008 120.570 -0.098 0.000 2.233 44 I HA -0.529 nan 4.170 nan 0.000 0.243 44 I C 1.688 177.592 176.117 -0.354 0.000 1.093 44 I CA 3.776 64.941 61.300 -0.225 0.000 1.380 44 I CB -0.321 37.517 38.000 -0.271 0.000 1.067 44 I HN 0.246 8.309 8.210 -0.044 0.121 0.413 45 S N -0.405 115.101 115.700 -0.322 0.000 2.365 45 S HA -0.399 nan 4.470 nan 0.000 0.225 45 S C 1.958 176.472 174.600 -0.143 0.000 1.039 45 S CA 4.250 62.301 58.200 -0.247 0.000 1.033 45 S CB -0.202 63.031 63.200 0.055 0.000 0.887 45 S HN -0.205 8.015 8.310 -0.150 0.000 0.447 46 T N 1.654 116.151 114.554 -0.094 0.000 2.857 46 T HA -0.186 nan 4.350 nan 0.000 0.266 46 T C 1.730 176.381 174.700 -0.082 0.000 1.048 46 T CA 3.468 65.526 62.100 -0.070 0.000 1.139 46 T CB -0.701 68.136 68.868 -0.051 0.000 0.874 46 T HN -0.600 7.592 8.240 -0.080 0.000 0.455 47 A N 1.364 124.123 122.820 -0.102 0.000 1.892 47 A HA -0.261 nan 4.320 nan 0.000 0.218 47 A C 2.273 179.796 177.584 -0.102 0.000 1.188 47 A CA 2.934 54.913 52.037 -0.095 0.000 0.631 47 A CB -0.862 18.074 19.000 -0.106 0.000 0.822 47 A HN -0.480 7.542 8.150 -0.112 0.061 0.447 48 V N -1.011 118.813 119.914 -0.149 0.000 2.548 48 V HA -0.296 nan 4.120 nan 0.000 0.249 48 V C 2.668 178.716 176.094 -0.077 0.000 1.055 48 V CA 3.615 65.837 62.300 -0.130 0.000 1.065 48 V CB -0.816 30.876 31.823 -0.218 0.000 0.681 48 V HN 0.218 8.191 8.190 -0.204 0.095 0.462 49 R N -0.505 119.952 120.500 -0.071 0.000 2.316 49 R HA -0.178 nan 4.340 nan 0.000 0.202 49 R C 0.822 177.102 176.300 -0.033 0.000 1.029 49 R CA 2.146 58.222 56.100 -0.039 0.000 1.018 49 R CB -0.038 30.243 30.300 -0.032 0.000 0.888 49 R HN -0.001 8.196 8.270 -0.092 0.018 0.471 50 K N -4.079 116.298 120.400 -0.040 0.000 2.438 50 K HA 0.147 nan 4.320 nan 0.000 0.206 50 K C -1.758 174.824 176.600 -0.030 0.000 1.081 50 K CA -0.606 55.663 56.287 -0.031 0.000 1.053 50 K CB 1.943 34.424 32.500 -0.032 0.000 0.908 50 K HN -0.403 7.638 8.250 -0.052 0.178 0.556 51 A N 0.097 122.896 122.820 -0.035 0.000 2.544 51 A HA 0.089 nan 4.320 nan 0.000 0.301 51 A C -0.177 177.395 177.584 -0.021 0.000 1.368 51 A CA 1.118 53.137 52.037 -0.029 0.000 1.045 51 A CB -1.542 17.437 19.000 -0.034 0.000 1.129 51 A HN -0.495 7.511 8.150 -0.043 0.118 0.540 52 G N 4.146 112.936 108.800 -0.017 0.000 3.758 52 G HA2 -0.173 nan 3.960 nan 0.000 0.206 52 G HA3 -0.173 nan 3.960 nan 0.000 0.206 52 G C -0.592 174.301 174.900 -0.012 0.000 0.946 52 G CA 0.071 45.164 45.100 -0.012 0.000 0.885 52 G HN 0.138 8.417 8.290 -0.018 0.000 0.392 69 Q N 2.265 122.067 119.800 0.003 0.000 2.256 69 Q HA -0.021 nan 4.340 nan 0.000 0.281 69 Q C 0.214 176.217 176.000 0.005 0.000 1.162 69 Q CA 0.269 56.074 55.803 0.003 0.000 0.943 69 Q CB 0.269 29.008 28.738 0.001 0.000 1.195 69 Q HN 0.087 8.358 8.270 0.002 0.000 0.403 70 V N 4.763 124.681 119.914 0.007 0.000 3.307 70 V HA 0.024 nan 4.120 nan 0.000 0.253 70 V C -0.965 175.134 176.094 0.009 0.000 1.149 70 V CA 1.022 63.327 62.300 0.009 0.000 1.112 70 V CB 0.738 32.568 31.823 0.011 0.000 0.777 70 V HN 0.588 8.782 8.190 0.007 0.000 0.464 71 K N -1.722 118.683 120.400 0.007 0.000 2.527 71 K HA 0.267 nan 4.320 nan 0.000 0.260 71 K C -1.505 175.097 176.600 0.004 0.000 0.937 71 K CA -0.411 55.880 56.287 0.007 0.000 0.826 71 K CB 3.051 35.556 32.500 0.008 0.000 1.359 71 K HN -0.844 7.410 8.250 0.007 0.000 0.434 72 K N 3.086 123.487 120.400 0.001 0.000 3.183 72 K HA 0.051 nan 4.320 nan 0.000 0.233 72 K C -0.033 176.564 176.600 -0.005 0.000 2.202 72 K CA 0.641 56.927 56.287 -0.002 0.000 1.490 72 K CB 0.493 32.991 32.500 -0.004 0.000 2.493 72 K HN 0.184 8.462 8.250 0.001 -0.027 0.551 73 L N 1.155 122.372 121.223 -0.010 0.000 2.129 73 L HA -0.374 nan 4.340 nan 0.000 0.212 73 L C 0.394 177.255 176.870 -0.014 0.000 1.087 73 L CA 3.282 58.110 54.840 -0.019 0.000 0.757 73 L CB -0.144 41.898 42.059 -0.029 0.000 0.896 73 L HN 0.231 8.456 8.230 -0.010 0.000 0.434 74 D N -2.988 117.410 120.400 -0.003 0.000 2.149 74 D HA -0.320 nan 4.640 nan 0.000 0.201 74 D C 1.954 178.262 176.300 0.012 0.000 0.972 74 D CA 2.607 56.613 54.000 0.009 0.000 0.835 74 D CB -1.251 39.557 40.800 0.014 0.000 0.966 74 D HN -0.055 8.287 8.370 -0.002 0.027 0.476 75 V N 0.396 120.314 119.914 0.008 0.000 2.548 75 V HA -0.227 nan 4.120 nan 0.000 0.249 75 V C 1.438 177.538 176.094 0.010 0.000 1.055 75 V CA 3.005 65.312 62.300 0.011 0.000 1.065 75 V CB -0.495 31.332 31.823 0.007 0.000 0.681 75 V HN -0.538 7.567 8.190 0.004 0.087 0.462 76 L N -0.879 120.344 121.223 0.001 0.000 2.093 76 L HA -0.368 nan 4.340 nan 0.000 0.208 76 L C 2.095 178.960 176.870 -0.007 0.000 1.085 76 L CA 3.409 58.245 54.840 -0.006 0.000 0.755 76 L CB -0.857 41.193 42.059 -0.015 0.000 0.904 76 L HN -0.199 8.030 8.230 -0.003 0.000 0.435 77 S N -0.147 115.549 115.700 -0.006 0.000 2.383 77 S HA -0.446 nan 4.470 nan 0.000 0.229 77 S C 2.023 176.636 174.600 0.021 0.000 1.030 77 S CA 4.138 62.336 58.200 -0.003 0.000 1.002 77 S CB -0.646 62.561 63.200 0.011 0.000 0.829 77 S HN 0.288 8.594 8.310 -0.007 0.000 0.467 78 N N 1.329 120.062 118.700 0.055 0.000 2.025 78 N HA -0.319 nan 4.740 nan 0.000 0.194 78 N C 1.723 177.284 175.510 0.086 0.000 1.044 78 N CA 3.111 56.231 53.050 0.117 0.000 0.851 78 N CB -0.146 38.392 38.487 0.083 0.000 1.036 78 N HN -0.312 7.995 8.380 0.041 0.098 0.422 79 D N 0.193 120.618 120.400 0.040 0.000 2.133 79 D HA -0.329 nan 4.640 nan 0.000 0.195 79 D C 2.617 178.913 176.300 -0.008 0.000 0.997 79 D CA 3.554 57.565 54.000 0.019 0.000 0.840 79 D CB -0.201 40.603 40.800 0.006 0.000 0.947 79 D HN -0.194 8.195 8.370 0.033 0.000 0.452 80 L N -0.159 121.050 121.223 -0.024 0.000 1.976 80 L HA -0.329 nan 4.340 nan 0.000 0.209 80 L C 1.636 178.450 176.870 -0.094 0.000 1.071 80 L CA 3.471 58.279 54.840 -0.053 0.000 0.746 80 L CB -0.036 41.991 42.059 -0.053 0.000 0.890 80 L HN -0.163 7.979 8.230 -0.014 0.080 0.432 81 V N -0.322 119.511 119.914 -0.135 0.000 2.287 81 V HA -0.559 nan 4.120 nan 0.000 0.248 81 V C 2.043 177.971 176.094 -0.277 0.000 1.053 81 V CA 4.737 66.856 62.300 -0.301 0.000 1.027 81 V CB -0.784 30.723 31.823 -0.526 0.000 0.646 81 V HN -0.048 8.089 8.190 -0.089 0.000 0.447 82 I N -1.101 119.403 120.570 -0.110 0.000 2.151 82 I HA -0.708 nan 4.170 nan 0.000 0.243 82 I C 1.628 177.713 176.117 -0.053 0.000 1.080 82 I CA 4.580 65.879 61.300 -0.001 0.000 1.339 82 I CB -0.587 37.467 38.000 0.091 0.000 1.039 82 I HN -0.013 8.175 8.210 -0.037 0.000 0.409 83 N N -0.459 118.203 118.700 -0.063 0.000 2.120 83 N HA -0.246 nan 4.740 nan 0.000 0.188 83 N C 2.401 177.846 175.510 -0.108 0.000 1.024 83 N CA 3.545 56.550 53.050 -0.075 0.000 0.852 83 N CB 0.256 38.705 38.487 -0.063 0.000 1.003 83 N HN -0.606 7.661 8.380 -0.055 0.079 0.424 84 V N -2.110 117.729 119.914 -0.125 0.000 2.323 84 V HA -0.211 nan 4.120 nan 0.000 0.244 84 V C 2.266 178.268 176.094 -0.154 0.000 1.041 84 V CA 3.309 65.526 62.300 -0.138 0.000 1.025 84 V CB -0.847 30.890 31.823 -0.144 0.000 0.656 84 V HN -0.246 7.866 8.190 -0.129 0.000 0.451 85 L N 0.307 121.429 121.223 -0.169 0.000 1.976 85 L HA -0.620 nan 4.340 nan 0.000 0.223 85 L C 2.178 178.982 176.870 -0.111 0.000 1.081 85 L CA 3.453 58.207 54.840 -0.143 0.000 0.784 85 L CB -1.200 40.780 42.059 -0.131 0.000 0.896 85 L HN 0.257 8.370 8.230 -0.195 0.000 0.438 86 K N -2.290 118.048 120.400 -0.104 0.000 2.089 86 K HA -0.404 nan 4.320 nan 0.000 0.210 86 K C 2.298 178.725 176.600 -0.288 0.000 1.048 86 K CA 3.112 59.317 56.287 -0.136 0.000 0.926 86 K CB -0.304 32.131 32.500 -0.107 0.000 0.714 86 K HN -0.165 8.033 8.250 -0.088 0.000 0.448 87 S N -3.782 111.729 115.700 -0.315 0.000 2.561 87 S HA -0.023 nan 4.470 nan 0.000 0.225 87 S C -0.553 173.752 174.600 -0.493 0.000 0.977 87 S CA 1.501 59.395 58.200 -0.511 0.000 0.926 87 S CB 0.389 63.415 63.200 -0.291 0.000 0.769 87 S HN -0.392 7.679 8.310 -0.221 0.106 0.533 88 S N 3.325 118.879 115.700 -0.242 0.000 2.422 88 S HA -0.008 nan 4.470 nan 0.000 0.283 88 S C -0.911 173.672 174.600 -0.028 0.000 1.163 88 S CA -0.649 57.515 58.200 -0.060 0.000 1.054 88 S CB 0.043 63.216 63.200 -0.045 0.000 0.967 88 S HN -0.709 7.435 8.310 -0.208 0.042 0.499 89 F N 6.934 126.895 119.950 0.019 0.000 2.679 89 F HA -0.153 nan 4.527 nan 0.000 0.351 89 F C -0.909 174.922 175.800 0.051 0.000 1.279 89 F CA 0.580 58.598 58.000 0.029 0.000 1.227 89 F CB -1.824 37.188 39.000 0.020 0.000 1.623 89 F HN 0.253 8.914 8.300 0.552 -0.030 0.666 90 A N 1.287 124.224 122.820 0.196 0.000 2.710 90 A HA 0.215 nan 4.320 nan 0.000 0.212 90 A C -1.732 175.990 177.584 0.231 0.000 1.358 90 A CA 0.033 52.198 52.037 0.214 0.000 1.048 90 A CB 2.544 21.645 19.000 0.167 0.000 1.345 90 A HN 0.281 8.489 8.150 0.129 0.020 0.583 91 T N -1.733 112.906 114.554 0.140 0.000 2.930 91 T HA 0.684 nan 4.350 nan 0.000 0.290 91 T C -0.473 174.284 174.700 0.095 0.000 1.052 91 T CA -1.308 60.871 62.100 0.131 0.000 1.017 91 T CB 2.600 71.519 68.868 0.086 0.000 1.137 91 T HN -0.523 7.778 8.240 0.102 0.000 0.511 92 C N 1.269 120.627 119.300 0.096 0.000 3.558 92 C HA 0.555 nan 4.460 nan 0.000 0.564 92 C C -1.292 173.743 174.990 0.075 0.000 1.255 92 C CA 0.429 59.489 59.018 0.071 0.000 2.589 92 C CB 2.251 30.022 27.740 0.051 0.000 3.649 92 C HN 0.423 8.727 8.230 0.123 0.000 0.478 93 V N 1.003 120.976 119.914 0.099 0.000 2.531 93 V HA 0.702 nan 4.120 nan 0.000 0.301 93 V C -2.056 174.120 176.094 0.135 0.000 1.034 93 V CA -0.957 61.402 62.300 0.098 0.000 0.865 93 V CB 1.247 33.122 31.823 0.086 0.000 0.995 93 V HN -0.794 7.468 8.190 0.120 0.000 0.424 94 L N 5.147 126.450 121.223 0.133 0.000 2.334 94 L HA 0.901 nan 4.340 nan 0.000 0.272 94 L C -1.137 175.782 176.870 0.081 0.000 1.020 94 L CA -1.316 53.638 54.840 0.190 0.000 0.812 94 L CB 2.312 44.525 42.059 0.257 0.000 1.264 94 L HN 0.772 8.957 8.230 0.104 0.107 0.439 95 V N -1.345 118.537 119.914 -0.052 0.000 2.524 95 V HA 0.354 nan 4.120 nan 0.000 0.297 95 V C -1.079 174.588 176.094 -0.711 0.000 1.035 95 V CA -0.926 61.264 62.300 -0.183 0.000 0.867 95 V CB 1.729 33.573 31.823 0.036 0.000 1.004 95 V HN 0.252 8.445 8.190 0.004 0.000 0.426 96 T N 6.093 120.231 114.554 -0.694 0.000 2.937 96 T HA 0.545 nan 4.350 nan 0.000 0.283 96 T C -0.456 173.662 174.700 -0.970 0.000 1.012 96 T CA -0.669 60.861 62.100 -0.950 0.000 0.997 96 T CB 2.414 70.936 68.868 -0.577 0.000 1.136 96 T HN 0.244 8.268 8.240 -0.360 0.000 0.551 97 E N 2.130 121.737 120.200 -0.989 0.000 2.021 97 E HA -0.261 nan 4.350 nan 0.000 0.189 97 E C 0.951 177.309 176.600 -0.404 0.000 0.980 97 E CA 2.839 58.739 56.400 -0.834 0.000 0.803 97 E CB 0.159 29.546 29.700 -0.521 0.000 0.766 97 E HN 0.482 8.350 8.360 -0.821 0.000 0.449 98 E N -1.308 118.753 120.200 -0.231 0.000 2.049 98 E HA -0.286 nan 4.350 nan 0.000 0.198 98 E C -0.015 176.571 176.600 -0.024 0.000 1.007 98 E CA 2.463 58.809 56.400 -0.091 0.000 0.809 98 E CB -0.366 29.304 29.700 -0.050 0.000 0.749 98 E HN 0.300 8.523 8.360 -0.229 0.000 0.450 99 D N -1.472 118.912 120.400 -0.027 0.000 2.343 99 D HA 0.052 nan 4.640 nan 0.000 0.255 99 D C 0.814 177.202 176.300 0.146 0.000 1.187 99 D CA 0.104 54.125 54.000 0.034 0.000 0.875 99 D CB 0.425 41.227 40.800 0.003 0.000 1.136 99 D HN -0.104 8.215 8.370 -0.086 0.000 0.469 100 K N 4.742 125.209 120.400 0.111 0.000 2.034 100 K HA -0.500 nan 4.320 nan 0.000 0.214 100 K C -0.695 175.863 176.600 -0.070 0.000 1.051 100 K CA 2.517 58.846 56.287 0.069 0.000 0.931 100 K CB -0.317 32.197 32.500 0.023 0.000 0.715 100 K HN 0.331 8.623 8.250 0.071 0.000 0.446 101 N N -2.130 116.551 118.700 -0.031 0.000 2.472 101 N HA 0.060 nan 4.740 nan 0.000 0.289 101 N C -1.250 174.245 175.510 -0.025 0.000 1.156 101 N CA -1.531 51.487 53.050 -0.054 0.000 0.940 101 N CB 1.034 39.506 38.487 -0.025 0.000 1.200 101 N HN -0.706 7.638 8.380 0.008 0.041 0.511 102 A N -1.115 121.692 122.820 -0.021 0.000 2.450 102 A HA 0.007 nan 4.320 nan 0.000 0.255 102 A C -0.678 176.918 177.584 0.020 0.000 1.096 102 A CA 0.166 52.211 52.037 0.013 0.000 0.778 102 A CB 0.520 19.534 19.000 0.023 0.000 1.031 102 A HN 0.119 8.249 8.150 -0.034 0.000 0.494 103 I N 3.246 123.835 120.570 0.032 0.000 2.342 103 I HA 0.212 nan 4.170 nan 0.000 0.291 103 I C -1.911 174.234 176.117 0.047 0.000 1.010 103 I CA -1.319 60.003 61.300 0.038 0.000 1.308 103 I CB 1.998 40.025 38.000 0.047 0.000 1.400 103 I HN -0.006 8.226 8.210 0.036 0.000 0.488 104 I N 8.530 129.122 120.570 0.036 0.000 2.321 104 I HA 0.342 nan 4.170 nan 0.000 0.291 104 I C -0.211 175.926 176.117 0.034 0.000 0.998 104 I CA -2.586 58.736 61.300 0.037 0.000 1.227 104 I CB -0.979 37.037 38.000 0.027 0.000 1.368 104 I HN 0.054 8.282 8.210 0.029 0.000 0.466 105 V N 8.722 128.660 119.914 0.039 0.000 2.963 105 V HA -0.171 nan 4.120 nan 0.000 0.306 105 V C -0.516 175.597 176.094 0.031 0.000 1.077 105 V CA 0.758 63.078 62.300 0.033 0.000 1.124 105 V CB 0.400 32.246 31.823 0.038 0.000 0.987 105 V HN 0.808 8.923 8.190 0.047 0.103 0.487 106 E N 3.240 123.457 120.200 0.029 0.000 2.222 106 E HA 0.459 nan 4.350 nan 0.000 0.272 106 E C -0.739 175.889 176.600 0.047 0.000 0.982 106 E CA -2.591 53.829 56.400 0.033 0.000 0.842 106 E CB -0.695 29.021 29.700 0.027 0.000 1.144 106 E HN 0.125 8.498 8.360 0.022 0.000 0.397 107 P HA -0.254 nan 4.420 nan 0.000 0.215 107 P C 1.115 178.458 177.300 0.072 0.000 1.157 107 P CA 2.885 66.014 63.100 0.049 0.000 0.874 107 P CB 0.235 31.956 31.700 0.036 0.000 0.790 108 E N -2.423 117.828 120.200 0.085 0.000 2.511 108 E HA -0.090 nan 4.350 nan 0.000 0.196 108 E C 0.861 177.607 176.600 0.244 0.000 1.066 108 E CA 1.009 57.481 56.400 0.119 0.000 0.871 108 E CB -1.009 28.749 29.700 0.097 0.000 0.863 108 E HN 0.565 8.968 8.360 0.072 0.000 0.520 109 K N -2.747 117.788 120.400 0.224 0.000 2.447 109 K HA 0.205 nan 4.320 nan 0.000 0.205 109 K C -0.990 175.728 176.600 0.197 0.000 1.059 109 K CA -0.768 55.693 56.287 0.291 0.000 1.065 109 K CB 1.401 33.905 32.500 0.006 0.000 0.885 109 K HN -0.054 8.204 8.250 0.138 0.075 0.545 110 R N -0.302 120.289 120.500 0.153 0.000 2.490 110 R HA -0.064 nan 4.340 nan 0.000 0.280 110 R C -0.077 176.293 176.300 0.117 0.000 1.077 110 R CA 0.917 57.081 56.100 0.105 0.000 1.065 110 R CB 0.840 31.180 30.300 0.068 0.000 1.003 110 R HN -0.522 7.733 8.270 0.145 0.103 0.470 111 G N 0.710 109.569 108.800 0.097 0.000 2.866 111 G HA2 0.264 nan 3.960 nan 0.000 0.289 111 G HA3 0.264 nan 3.960 nan 0.000 0.289 111 G C -2.034 172.875 174.900 0.014 0.000 1.396 111 G CA -0.237 44.914 45.100 0.085 0.000 0.848 111 G HN -0.105 8.121 8.290 0.087 0.116 0.515 112 K N -0.012 120.329 120.400 -0.099 0.000 2.486 112 K HA -0.025 nan 4.320 nan 0.000 0.194 112 K C -0.874 175.469 176.600 -0.429 0.000 1.033 112 K CA 1.348 57.452 56.287 -0.305 0.000 1.004 112 K CB 0.663 32.895 32.500 -0.446 0.000 0.798 112 K HN -0.168 8.533 8.250 -0.059 -0.486 0.495 113 Y N -3.311 117.025 120.300 0.061 0.000 2.457 113 Y HA 0.370 nan 4.550 nan 0.000 0.333 113 Y C -1.331 174.627 175.900 0.096 0.000 1.119 113 Y CA -1.359 56.789 58.100 0.079 0.000 1.143 113 Y CB 2.750 41.255 38.460 0.074 0.000 1.230 113 Y HN -0.484 7.836 8.280 0.136 0.042 0.469 114 V N 0.945 121.046 119.914 0.311 0.000 2.398 114 V HA 0.578 nan 4.120 nan 0.000 0.286 114 V C -2.033 174.241 176.094 0.299 0.000 1.026 114 V CA -0.748 61.715 62.300 0.273 0.000 0.868 114 V CB 0.625 32.611 31.823 0.272 0.000 0.982 114 V HN 0.676 8.964 8.190 0.376 0.127 0.443 115 V N 6.945 127.008 119.914 0.250 0.000 2.531 115 V HA 0.730 nan 4.120 nan 0.000 0.301 115 V C -2.203 174.060 176.094 0.282 0.000 1.034 115 V CA -2.253 60.186 62.300 0.230 0.000 0.865 115 V CB 3.566 35.507 31.823 0.196 0.000 0.995 115 V HN 0.328 8.660 8.190 0.237 0.000 0.424 116 C N 9.163 128.582 119.300 0.198 0.000 2.307 116 C HA 0.906 nan 4.460 nan 0.000 0.340 116 C C -1.404 173.750 174.990 0.274 0.000 1.275 116 C CA -1.715 57.401 59.018 0.164 0.000 1.811 116 C CB -0.996 26.794 27.740 0.083 0.000 2.372 116 C HN 0.865 9.053 8.230 0.090 0.095 0.531 117 F N 2.119 122.099 119.950 0.050 0.000 2.619 117 F HA 0.529 nan 4.527 nan 0.000 0.308 117 F C -3.012 172.742 175.800 -0.078 0.000 1.097 117 F CA -2.040 55.986 58.000 0.043 0.000 0.953 117 F CB 2.896 41.931 39.000 0.057 0.000 1.287 117 F HN 0.937 9.005 8.300 -0.388 0.000 0.446 118 D N 1.967 122.496 120.400 0.215 0.000 2.441 118 D HA 0.485 nan 4.640 nan 0.000 0.231 118 D C -0.657 175.777 176.300 0.224 0.000 1.073 118 D CA -3.693 50.348 54.000 0.068 0.000 0.850 118 D CB 2.482 43.341 40.800 0.098 0.000 1.062 118 D HN 0.219 8.650 8.370 0.299 0.118 0.524 119 P HA -0.108 nan 4.420 nan 0.000 0.215 119 P C -1.342 176.061 177.300 0.171 0.000 1.153 119 P CA 1.871 65.114 63.100 0.238 0.000 0.853 119 P CB 0.691 32.532 31.700 0.235 0.000 0.788 120 L N -2.935 118.364 121.223 0.127 0.000 2.457 120 L HA 0.245 nan 4.340 nan 0.000 0.259 120 L C -2.766 174.161 176.870 0.095 0.000 1.377 120 L CA -0.799 54.121 54.840 0.133 0.000 0.887 120 L CB 1.522 43.633 42.059 0.087 0.000 1.085 120 L HN -0.869 7.557 8.230 0.093 -0.140 0.509 121 D N 5.002 125.459 120.400 0.094 0.000 2.458 121 D HA -0.061 nan 4.640 nan 0.000 0.243 121 D C 0.577 176.906 176.300 0.049 0.000 1.146 121 D CA 1.415 55.448 54.000 0.054 0.000 0.877 121 D CB 1.052 41.870 40.800 0.030 0.000 1.176 121 D HN 0.296 8.736 8.370 0.117 0.000 0.461 122 G N 4.549 113.367 108.800 0.030 0.000 2.159 122 G HA2 -0.440 nan 3.960 nan 0.000 0.256 122 G HA3 -0.440 nan 3.960 nan 0.000 0.256 122 G C 0.809 175.729 174.900 0.033 0.000 0.977 122 G CA 0.925 46.040 45.100 0.025 0.000 0.652 122 G HN 0.585 8.890 8.290 0.024 0.000 0.531 123 S N 1.095 116.817 115.700 0.036 0.000 2.440 123 S HA -0.351 nan 4.470 nan 0.000 0.240 123 S C 1.622 176.233 174.600 0.018 0.000 1.014 123 S CA 3.160 61.376 58.200 0.027 0.000 0.980 123 S CB -0.440 62.775 63.200 0.024 0.000 0.775 123 S HN -0.303 8.031 8.310 0.040 0.000 0.499 124 S N 0.013 115.725 115.700 0.020 0.000 2.754 124 S HA 0.046 nan 4.470 nan 0.000 0.223 124 S C -0.009 174.602 174.600 0.018 0.000 0.951 124 S CA 0.981 59.193 58.200 0.019 0.000 0.954 124 S CB -0.611 62.603 63.200 0.024 0.000 0.780 124 S HN 0.187 8.490 8.310 0.023 0.021 0.509 125 N N -0.536 118.174 118.700 0.016 0.000 2.110 125 N HA 0.154 nan 4.740 nan 0.000 0.230 125 N C 0.056 175.574 175.510 0.013 0.000 1.353 125 N CA 0.106 53.165 53.050 0.014 0.000 0.807 125 N CB 1.643 40.137 38.487 0.012 0.000 1.244 125 N HN -0.090 8.140 8.380 0.018 0.161 0.504 126 I N 1.172 121.749 120.570 0.012 0.000 2.208 126 I HA -0.515 nan 4.170 nan 0.000 0.245 126 I C 0.861 176.982 176.117 0.006 0.000 1.097 126 I CA 4.204 65.510 61.300 0.009 0.000 1.363 126 I CB -0.238 37.763 38.000 0.001 0.000 1.051 126 I HN -0.790 7.428 8.210 0.012 0.000 0.413 127 D N -0.494 119.909 120.400 0.005 0.000 2.190 127 D HA -0.301 nan 4.640 nan 0.000 0.200 127 D C 0.902 177.206 176.300 0.006 0.000 0.992 127 D CA 2.739 56.742 54.000 0.004 0.000 0.854 127 D CB -0.457 40.346 40.800 0.005 0.000 0.936 127 D HN 0.268 8.629 8.370 0.006 0.012 0.462 128 C N -4.558 114.747 119.300 0.008 0.000 2.791 128 C HA 0.231 nan 4.460 nan 0.000 0.270 128 C C 0.665 175.660 174.990 0.009 0.000 1.257 128 C CA -0.815 58.208 59.018 0.008 0.000 1.699 128 C CB 0.665 28.411 27.740 0.010 0.000 1.904 128 C HN -0.544 7.681 8.230 0.009 0.011 0.603 129 L N -1.028 120.201 121.223 0.010 0.000 3.717 129 L HA -0.449 nan 4.340 nan 0.000 0.414 129 L C 0.562 177.441 176.870 0.015 0.000 1.228 129 L CA -0.013 54.835 54.840 0.012 0.000 0.918 129 L CB -2.740 39.325 42.059 0.010 0.000 1.865 129 L HN 0.031 8.058 8.230 0.009 0.209 0.922 130 V N -0.901 119.021 119.914 0.013 0.000 2.220 130 V HA -0.276 nan 4.120 nan 0.000 0.250 130 V C -0.087 176.013 176.094 0.009 0.000 1.053 130 V CA 2.350 64.655 62.300 0.008 0.000 1.019 130 V CB 0.434 32.258 31.823 0.003 0.000 0.646 130 V HN 0.007 8.161 8.190 0.012 0.044 0.455 131 S N -4.704 111.006 115.700 0.017 0.000 3.002 131 S HA 0.019 nan 4.470 nan 0.000 0.258 131 S C -2.255 172.362 174.600 0.028 0.000 0.646 131 S CA 0.083 58.297 58.200 0.023 0.000 0.732 131 S CB 0.585 63.781 63.200 -0.007 0.000 0.923 131 S HN -0.554 7.770 8.310 0.024 0.000 0.605 132 I N -1.872 118.749 120.570 0.084 0.000 3.354 132 I HA 1.047 nan 4.170 nan 0.000 0.316 132 I C -2.107 174.081 176.117 0.119 0.000 1.182 132 I CA -2.452 58.912 61.300 0.107 0.000 0.942 132 I CB 3.865 41.960 38.000 0.158 0.000 1.299 132 I HN -0.119 8.166 8.210 0.125 0.000 0.473 133 G N -2.411 106.453 108.800 0.107 0.000 2.550 133 G HA2 0.308 nan 3.960 nan 0.000 0.293 133 G HA3 0.308 nan 3.960 nan 0.000 0.293 133 G C -3.014 171.945 174.900 0.099 0.000 1.402 133 G CA 0.140 45.203 45.100 -0.062 0.000 0.784 133 G HN -0.391 7.970 8.290 0.118 0.000 0.482 134 T N 2.582 117.168 114.554 0.053 0.000 2.743 134 T HA 0.584 nan 4.350 nan 0.000 0.292 134 T C -0.399 174.428 174.700 0.212 0.000 0.972 134 T CA 0.312 62.519 62.100 0.178 0.000 0.967 134 T CB 0.135 69.114 68.868 0.184 0.000 0.926 134 T HN -0.169 7.980 8.240 -0.152 0.000 0.459 135 I N 7.313 128.008 120.570 0.209 0.000 2.499 135 I HA 0.825 nan 4.170 nan 0.000 0.296 135 I C -1.311 174.971 176.117 0.275 0.000 0.992 135 I CA -0.633 60.775 61.300 0.180 0.000 1.297 135 I CB 1.546 39.612 38.000 0.110 0.000 1.410 135 I HN 0.631 8.960 8.210 0.199 0.000 0.507 136 F N 2.465 122.465 119.950 0.085 0.000 2.608 136 F HA 0.843 nan 4.527 nan 0.000 0.309 136 F C -2.368 173.431 175.800 -0.003 0.000 1.103 136 F CA -2.315 55.725 58.000 0.067 0.000 0.954 136 F CB 2.730 41.730 39.000 0.000 0.000 1.267 136 F HN 0.736 8.805 8.300 -0.385 0.000 0.444 137 G N 0.344 109.149 108.800 0.009 0.000 2.666 137 G HA2 0.702 nan 3.960 nan 0.000 0.303 137 G HA3 0.702 nan 3.960 nan 0.000 0.303 137 G C -2.780 172.022 174.900 -0.164 0.000 1.412 137 G CA -0.986 43.986 45.100 -0.212 0.000 0.979 137 G HN 0.948 9.239 8.290 0.163 0.097 0.507 138 I N 3.900 124.377 120.570 -0.156 0.000 2.577 138 I HA 0.842 nan 4.170 nan 0.000 0.305 138 I C -1.427 174.647 176.117 -0.071 0.000 0.986 138 I CA -1.041 60.230 61.300 -0.048 0.000 1.189 138 I CB 2.482 40.478 38.000 -0.007 0.000 1.355 138 I HN 0.586 8.680 8.210 -0.192 0.000 0.476 139 Y N 2.765 123.143 120.300 0.130 0.000 2.605 139 Y HA 0.374 nan 4.550 nan 0.000 0.343 139 Y C -1.637 174.396 175.900 0.221 0.000 1.036 139 Y CA -2.230 55.944 58.100 0.124 0.000 1.065 139 Y CB 4.619 43.129 38.460 0.083 0.000 1.288 139 Y HN 0.958 9.428 8.280 0.316 0.000 0.481 140 R N 1.217 121.887 120.500 0.283 0.000 2.387 140 R HA 0.381 nan 4.340 nan 0.000 0.314 140 R C -1.137 175.162 176.300 -0.003 0.000 0.958 140 R CA -1.288 54.859 56.100 0.078 0.000 0.846 140 R CB 1.898 32.212 30.300 0.024 0.000 1.147 140 R HN 0.387 8.791 8.270 0.223 0.000 0.447 141 K N 6.729 127.097 120.400 -0.053 0.000 2.402 141 K HA -0.136 nan 4.320 nan 0.000 0.285 141 K C -1.148 175.414 176.600 -0.064 0.000 1.054 141 K CA 0.461 56.721 56.287 -0.045 0.000 1.001 141 K CB -0.283 32.191 32.500 -0.042 0.000 0.946 141 K HN 0.280 8.458 8.250 -0.121 0.000 0.473 142 N N 4.426 123.093 118.700 -0.054 0.000 2.426 142 N HA -0.044 nan 4.740 nan 0.000 0.205 142 N C 0.043 175.529 175.510 -0.040 0.000 1.040 142 N CA 0.558 53.578 53.050 -0.049 0.000 0.990 142 N CB 0.620 39.077 38.487 -0.051 0.000 1.215 142 N HN 0.470 8.816 8.380 -0.057 0.000 0.491 143 S N 1.003 116.681 115.700 -0.038 0.000 2.537 143 S HA 0.091 nan 4.470 nan 0.000 0.286 143 S C 0.483 175.067 174.600 -0.026 0.000 1.299 143 S CA 0.199 58.382 58.200 -0.029 0.000 1.067 143 S CB 0.808 63.991 63.200 -0.029 0.000 0.864 143 S HN -0.108 8.176 8.310 -0.044 0.000 0.494 144 T N 3.535 118.076 114.554 -0.022 0.000 6.325 144 T HA -0.265 nan 4.350 nan 0.000 0.393 144 T C 0.923 175.615 174.700 -0.015 0.000 0.842 144 T CA 1.735 63.824 62.100 -0.019 0.000 0.881 144 T CB -0.185 68.674 68.868 -0.015 0.000 0.825 144 T HN 0.056 8.284 8.240 -0.020 0.000 0.268 145 D N 1.170 121.564 120.400 -0.011 0.000 2.856 145 D HA 0.033 nan 4.640 nan 0.000 0.242 145 D C -0.297 176.000 176.300 -0.004 0.000 1.226 145 D CA -0.145 53.851 54.000 -0.006 0.000 0.855 145 D CB -1.764 39.033 40.800 -0.005 0.000 1.065 145 D HN 0.095 8.459 8.370 -0.010 0.000 0.462 146 E N 0.423 120.619 120.200 -0.006 0.000 2.253 146 E HA -0.285 nan 4.350 nan 0.000 0.202 146 E C -0.514 176.085 176.600 -0.001 0.000 1.014 146 E CA 2.713 59.110 56.400 -0.005 0.000 0.823 146 E CB -1.180 28.516 29.700 -0.007 0.000 0.736 146 E HN -0.121 8.121 8.360 -0.008 0.113 0.478 147 P HA -0.192 nan 4.420 nan 0.000 0.218 147 P C -0.637 176.665 177.300 0.004 0.000 1.165 147 P CA 1.883 64.985 63.100 0.004 0.000 0.922 147 P CB 0.095 31.800 31.700 0.009 0.000 0.794 148 S N -9.172 106.532 115.700 0.007 0.000 2.551 148 S HA 0.040 nan 4.470 nan 0.000 0.236 148 S C 0.418 175.025 174.600 0.012 0.000 0.915 148 S CA 0.438 58.644 58.200 0.009 0.000 1.525 148 S CB -0.068 63.143 63.200 0.017 0.000 1.256 148 S HN -0.474 7.841 8.310 0.007 0.000 0.641 149 E N 1.885 122.090 120.200 0.009 0.000 2.501 149 E HA -0.266 nan 4.350 nan 0.000 0.203 149 E C 0.318 176.923 176.600 0.009 0.000 1.072 149 E CA 2.361 58.767 56.400 0.011 0.000 0.885 149 E CB -1.150 28.553 29.700 0.006 0.000 0.813 149 E HN 0.332 8.696 8.360 0.006 0.000 0.556 150 K N -6.395 114.008 120.400 0.006 0.000 1.264 150 K HA -0.088 nan 4.320 nan 0.000 0.080 150 K C -0.791 175.803 176.600 -0.009 0.000 2.346 150 K CA 0.795 57.085 56.287 0.006 0.000 1.000 150 K CB 0.696 33.195 32.500 -0.003 0.000 2.597 150 K HN -0.427 8.034 8.250 0.002 -0.210 0.336 151 D N 0.036 120.425 120.400 -0.017 0.000 2.077 151 D HA -0.233 nan 4.640 nan 0.000 0.193 151 D C 1.581 177.850 176.300 -0.051 0.000 0.989 151 D CA 3.711 57.692 54.000 -0.032 0.000 0.831 151 D CB 0.382 41.166 40.800 -0.027 0.000 0.979 151 D HN -0.349 8.244 8.370 -0.012 -0.230 0.449 152 A N -1.233 121.563 122.820 -0.040 0.000 2.148 152 A HA -0.197 nan 4.320 nan 0.000 0.222 152 A C 1.296 178.835 177.584 -0.075 0.000 1.161 152 A CA 2.455 54.461 52.037 -0.051 0.000 0.662 152 A CB -0.580 18.409 19.000 -0.018 0.000 0.799 152 A HN -0.408 8.099 8.150 -0.027 -0.374 0.466 153 L N -5.034 116.162 121.223 -0.045 0.000 2.513 153 L HA 0.178 nan 4.340 nan 0.000 0.222 153 L C 0.119 176.939 176.870 -0.083 0.000 1.096 153 L CA 0.716 55.553 54.840 -0.005 0.000 0.857 153 L CB 0.960 43.072 42.059 0.089 0.000 1.026 153 L HN -0.905 7.078 8.230 -0.028 0.229 0.469 154 Q N -2.254 117.478 119.800 -0.113 0.000 2.237 154 Q HA 0.385 nan 4.340 nan 0.000 0.252 154 Q C -1.629 174.277 176.000 -0.157 0.000 0.877 154 Q CA -3.379 52.373 55.803 -0.085 0.000 1.011 154 Q CB -1.788 26.931 28.738 -0.030 0.000 1.118 154 Q HN -0.341 7.865 8.270 -0.107 0.000 0.458 155 P HA -0.063 nan 4.420 nan 0.000 0.273 155 P C -0.627 176.634 177.300 -0.065 0.000 1.252 155 P CA -0.412 62.530 63.100 -0.263 0.000 0.809 155 P CB 0.848 32.263 31.700 -0.477 0.000 1.017 156 G N -1.443 107.367 108.800 0.017 0.000 2.930 156 G HA2 0.162 nan 3.960 nan 0.000 0.209 156 G HA3 0.162 nan 3.960 nan 0.000 0.209 156 G C 0.704 175.701 174.900 0.161 0.000 2.018 156 G CA 0.326 45.485 45.100 0.099 0.000 0.751 156 G HN -0.075 8.209 8.290 -0.009 0.000 0.770 157 R N 2.200 122.778 120.500 0.129 0.000 2.416 157 R HA -0.235 nan 4.340 nan 0.000 0.207 157 R C 0.104 176.504 176.300 0.168 0.000 1.220 157 R CA 0.613 56.807 56.100 0.157 0.000 1.194 157 R CB -1.002 29.371 30.300 0.122 0.000 0.892 157 R HN -0.230 8.098 8.270 0.097 0.000 0.481 158 N N -1.574 117.228 118.700 0.171 0.000 2.230 158 N HA 0.007 nan 4.740 nan 0.000 0.202 158 N C -0.848 174.787 175.510 0.209 0.000 1.119 158 N CA -0.057 53.080 53.050 0.145 0.000 0.851 158 N CB 0.711 39.224 38.487 0.042 0.000 0.990 158 N HN -0.260 8.126 8.380 0.210 0.121 0.497 159 L N -0.327 121.003 121.223 0.178 0.000 2.578 159 L HA -0.241 nan 4.340 nan 0.000 0.279 159 L C 0.788 177.523 176.870 -0.225 0.000 1.227 159 L CA 1.176 55.949 54.840 -0.112 0.000 0.900 159 L CB 0.341 42.016 42.059 -0.640 0.000 1.144 159 L HN -0.573 7.695 8.230 0.176 0.067 0.496 160 V N -2.090 117.781 119.914 -0.072 0.000 2.323 160 V HA 0.034 nan 4.120 nan 0.000 0.244 160 V C -0.411 175.658 176.094 -0.042 0.000 1.041 160 V CA 1.324 63.634 62.300 0.017 0.000 1.025 160 V CB 0.245 32.156 31.823 0.148 0.000 0.656 160 V HN 0.135 8.330 8.190 0.009 0.000 0.451 161 A N -3.935 118.781 122.820 -0.173 0.000 2.589 161 A HA 0.649 nan 4.320 nan 0.000 0.296 161 A C -2.971 174.500 177.584 -0.187 0.000 1.062 161 A CA -0.131 51.876 52.037 -0.050 0.000 0.686 161 A CB 2.646 21.691 19.000 0.075 0.000 1.282 161 A HN -0.825 7.197 8.150 -0.213 0.000 0.404 162 A N 0.156 122.903 122.820 -0.121 0.000 2.525 162 A HA 1.073 nan 4.320 nan 0.000 0.291 162 A C -2.017 175.264 177.584 -0.506 0.000 1.268 162 A CA -1.800 50.044 52.037 -0.323 0.000 0.712 162 A CB 3.073 21.893 19.000 -0.300 0.000 1.320 162 A HN 0.959 9.080 8.150 0.130 0.108 0.456 163 G N -4.106 104.135 108.800 -0.932 0.000 2.362 163 G HA2 0.168 nan 3.960 nan 0.000 0.288 163 G HA3 0.168 nan 3.960 nan 0.000 0.288 163 G C -3.400 171.029 174.900 -0.785 0.000 1.305 163 G CA 0.875 45.550 45.100 -0.708 0.000 0.910 163 G HN 0.200 7.831 8.290 -1.099 0.000 0.518 164 Y N -5.037 115.100 120.300 -0.271 0.000 2.597 164 Y HA 0.880 nan 4.550 nan 0.000 0.340 164 Y C -2.781 173.115 175.900 -0.006 0.000 1.097 164 Y CA -3.060 54.993 58.100 -0.078 0.000 1.037 164 Y CB 2.615 41.006 38.460 -0.115 0.000 1.305 164 Y HN 0.071 7.912 8.280 -0.732 0.000 0.463 165 A N 0.350 123.201 122.820 0.052 0.000 2.260 165 A HA 0.593 nan 4.320 nan 0.000 0.314 165 A C -2.241 175.156 177.584 -0.312 0.000 1.257 165 A CA -1.678 50.235 52.037 -0.207 0.000 0.871 165 A CB 0.841 19.651 19.000 -0.316 0.000 1.166 165 A HN 0.768 9.002 8.150 0.141 0.000 0.522 166 L N 5.613 126.695 121.223 -0.235 0.000 2.262 166 L HA 0.487 nan 4.340 nan 0.000 0.288 166 L C -1.943 174.758 176.870 -0.282 0.000 1.035 166 L CA -1.933 52.772 54.840 -0.224 0.000 0.820 166 L CB 1.042 43.017 42.059 -0.140 0.000 1.204 166 L HN 0.486 8.606 8.230 -0.182 0.000 0.424 167 Y N 6.954 127.275 120.300 0.036 0.000 2.650 167 Y HA 0.261 nan 4.550 nan 0.000 0.343 167 Y C -0.743 175.160 175.900 0.004 0.000 1.078 167 Y CA -1.071 57.046 58.100 0.028 0.000 1.356 167 Y CB -1.696 36.781 38.460 0.028 0.000 1.204 167 Y HN 1.011 9.023 8.280 -0.270 0.107 0.508 168 G N 2.764 111.621 108.800 0.094 0.000 3.356 168 G HA2 0.248 nan 3.960 nan 0.000 0.178 168 G HA3 0.248 nan 3.960 nan 0.000 0.178 168 G C -0.662 174.265 174.900 0.045 0.000 1.175 168 G CA -1.036 44.094 45.100 0.050 0.000 0.840 168 G HN 0.004 8.244 8.290 0.071 0.093 0.658 169 S N 1.111 116.826 115.700 0.025 0.000 2.392 169 S HA -0.234 nan 4.470 nan 0.000 0.232 169 S C -0.436 174.176 174.600 0.020 0.000 1.041 169 S CA 2.834 61.047 58.200 0.020 0.000 1.026 169 S CB 0.206 63.416 63.200 0.017 0.000 0.845 169 S HN 0.307 8.628 8.310 0.017 0.000 0.465 170 A N -1.702 121.132 122.820 0.022 0.000 2.564 170 A HA 0.288 nan 4.320 nan 0.000 0.288 170 A C -2.194 175.421 177.584 0.051 0.000 1.164 170 A CA -0.889 51.164 52.037 0.026 0.000 0.712 170 A CB 2.320 21.325 19.000 0.007 0.000 1.303 170 A HN -0.550 7.595 8.150 0.017 0.016 0.418 171 T N 1.459 116.061 114.554 0.080 0.000 2.744 171 T HA 0.418 nan 4.350 nan 0.000 0.291 171 T C -1.654 173.151 174.700 0.175 0.000 0.957 171 T CA 0.677 62.869 62.100 0.154 0.000 1.002 171 T CB 0.005 69.016 68.868 0.239 0.000 0.919 171 T HN 0.479 8.747 8.240 0.047 0.000 0.468 172 M N 7.536 127.188 119.600 0.088 0.000 2.227 172 M HA 0.566 nan 4.480 nan 0.000 0.335 172 M C -2.607 173.704 176.300 0.018 0.000 1.053 172 M CA -1.705 53.643 55.300 0.080 0.000 0.973 172 M CB 3.144 35.685 32.600 -0.099 0.000 1.623 172 M HN 0.730 8.905 8.290 -0.017 0.105 0.434 173 L N 7.636 128.874 121.223 0.025 0.000 2.276 173 L HA 0.705 nan 4.340 nan 0.000 0.286 173 L C -2.055 174.748 176.870 -0.111 0.000 1.024 173 L CA -1.322 53.362 54.840 -0.261 0.000 0.826 173 L CB 1.997 43.565 42.059 -0.817 0.000 1.211 173 L HN 0.194 8.451 8.230 0.232 0.112 0.422 174 V N 7.659 127.368 119.914 -0.343 0.000 2.407 174 V HA 0.429 nan 4.120 nan 0.000 0.278 174 V C -1.482 174.504 176.094 -0.181 0.000 1.037 174 V CA -0.818 61.291 62.300 -0.319 0.000 0.900 174 V CB 0.294 31.716 31.823 -0.668 0.000 0.983 174 V HN 0.773 8.616 8.190 -0.579 0.000 0.459 175 L N 8.799 130.063 121.223 0.068 0.000 2.287 175 L HA 0.758 nan 4.340 nan 0.000 0.287 175 L C -2.518 174.416 176.870 0.105 0.000 1.022 175 L CA -1.584 53.340 54.840 0.140 0.000 0.814 175 L CB 3.175 45.385 42.059 0.252 0.000 1.217 175 L HN -0.109 8.212 8.230 0.152 0.000 0.420 176 A N 7.069 129.948 122.820 0.098 0.000 2.258 176 A HA 0.738 nan 4.320 nan 0.000 0.316 176 A C -2.307 175.462 177.584 0.308 0.000 1.279 176 A CA -1.490 50.631 52.037 0.140 0.000 0.876 176 A CB 1.272 20.368 19.000 0.159 0.000 1.170 176 A HN 1.052 9.242 8.150 0.066 0.000 0.520 177 M N 3.541 123.288 119.600 0.245 0.000 2.852 177 M HA 0.576 nan 4.480 nan 0.000 0.301 177 M C 1.455 177.896 176.300 0.236 0.000 1.229 177 M CA -1.847 53.625 55.300 0.287 0.000 0.832 177 M CB 3.212 35.946 32.600 0.223 0.000 1.726 177 M HN 0.137 8.516 8.290 0.149 0.000 0.497 178 V N 2.950 123.011 119.914 0.246 0.000 2.231 178 V HA -0.595 nan 4.120 nan 0.000 0.250 178 V C 0.882 177.026 176.094 0.084 0.000 1.058 178 V CA 4.848 67.253 62.300 0.175 0.000 1.022 178 V CB -1.304 30.608 31.823 0.148 0.000 0.640 178 V HN 0.747 9.091 8.190 0.256 0.000 0.445 179 N N -3.546 115.206 118.700 0.086 0.000 2.585 179 N HA -0.228 nan 4.740 nan 0.000 0.188 179 N C 0.150 175.692 175.510 0.053 0.000 1.102 179 N CA 0.974 54.062 53.050 0.064 0.000 0.920 179 N CB -0.141 38.388 38.487 0.069 0.000 0.963 179 N HN 0.213 8.658 8.380 0.107 0.000 0.447 180 G N -2.668 106.154 108.800 0.038 0.000 2.331 180 G HA2 -0.228 nan 3.960 nan 0.000 0.479 180 G HA3 -0.228 nan 3.960 nan 0.000 0.479 180 G C -2.618 172.300 174.900 0.029 0.000 1.262 180 G CA -0.779 44.324 45.100 0.005 0.000 1.029 180 G HN -0.720 7.415 8.290 0.043 0.181 0.487 181 V N 0.571 120.484 119.914 -0.003 0.000 2.435 181 V HA 0.593 nan 4.120 nan 0.000 0.290 181 V C -1.353 174.710 176.094 -0.053 0.000 1.030 181 V CA -1.471 60.819 62.300 -0.017 0.000 0.881 181 V CB 1.155 32.950 31.823 -0.046 0.000 0.983 181 V HN 0.320 8.501 8.190 -0.016 0.000 0.445 182 N N 4.360 122.999 118.700 -0.103 0.000 2.357 182 N HA 0.604 nan 4.740 nan 0.000 0.284 182 N C -1.987 173.258 175.510 -0.442 0.000 1.236 182 N CA -1.194 51.667 53.050 -0.315 0.000 0.774 182 N CB 4.178 42.335 38.487 -0.551 0.000 1.534 182 N HN -0.170 8.187 8.380 -0.038 0.000 0.478 183 C N -1.239 117.700 119.300 -0.601 0.000 2.456 183 C HA 0.863 nan 4.460 nan 0.000 0.325 183 C C -1.173 173.307 174.990 -0.850 0.000 1.217 183 C CA -0.296 58.410 59.018 -0.520 0.000 1.687 183 C CB 1.643 29.248 27.740 -0.225 0.000 2.270 183 C HN 0.325 8.212 8.230 -0.572 0.000 0.499 184 F N 1.393 121.301 119.950 -0.071 0.000 2.579 184 F HA 0.770 nan 4.527 nan 0.000 0.324 184 F C -1.419 174.491 175.800 0.184 0.000 1.058 184 F CA -1.980 56.047 58.000 0.046 0.000 0.944 184 F CB 3.964 43.008 39.000 0.072 0.000 1.245 184 F HN 0.694 8.982 8.300 -0.019 0.000 0.477 185 M N 0.346 120.148 119.600 0.336 0.000 2.464 185 M HA 0.587 nan 4.480 nan 0.000 0.308 185 M C -2.225 174.050 176.300 -0.041 0.000 1.127 185 M CA -1.373 54.033 55.300 0.176 0.000 0.913 185 M CB 4.583 37.209 32.600 0.042 0.000 1.689 185 M HN 0.665 9.107 8.290 0.306 0.032 0.445 186 L N 4.094 125.132 121.223 -0.308 0.000 2.325 186 L HA 0.204 nan 4.340 nan 0.000 0.284 186 L C -1.281 175.419 176.870 -0.284 0.000 1.089 186 L CA -0.261 54.178 54.840 -0.668 0.000 0.836 186 L CB 0.305 41.968 42.059 -0.659 0.000 1.184 186 L HN 0.113 8.290 8.230 -0.089 0.000 0.444 187 D N 9.033 129.285 120.400 -0.248 0.000 2.359 187 D HA 0.208 nan 4.640 nan 0.000 0.250 187 D C -0.698 175.518 176.300 -0.141 0.000 1.264 187 D CA -2.233 51.686 54.000 -0.135 0.000 0.911 187 D CB 1.707 42.453 40.800 -0.090 0.000 1.056 187 D HN 0.467 8.655 8.370 -0.304 0.000 0.499 188 P HA -0.090 nan 4.420 nan 0.000 0.221 188 P C -0.426 176.833 177.300 -0.067 0.000 1.150 188 P CA 1.291 64.337 63.100 -0.090 0.000 0.800 188 P CB 0.119 31.781 31.700 -0.064 0.000 0.787 189 A N -1.028 121.759 122.820 -0.055 0.000 1.874 189 A HA -0.112 nan 4.320 nan 0.000 0.214 189 A C 1.332 178.897 177.584 -0.033 0.000 1.189 189 A CA 1.579 53.594 52.037 -0.036 0.000 0.615 189 A CB 0.233 19.216 19.000 -0.028 0.000 0.830 189 A HN -0.051 8.245 8.150 -0.059 -0.181 0.443 190 I N -6.222 114.326 120.570 -0.038 0.000 3.728 190 I HA 0.194 nan 4.170 nan 0.000 0.307 190 I C 0.692 176.784 176.117 -0.041 0.000 1.276 190 I CA -0.433 60.851 61.300 -0.027 0.000 1.285 190 I CB 0.659 38.652 38.000 -0.012 0.000 1.038 190 I HN -0.570 7.873 8.210 -0.046 -0.261 0.445 191 G N 0.231 108.988 108.800 -0.071 0.000 2.165 191 G HA2 -0.430 nan 3.960 nan 0.000 0.226 191 G HA3 -0.430 nan 3.960 nan 0.000 0.226 191 G C -1.432 173.408 174.900 -0.100 0.000 1.035 191 G CA -0.077 44.973 45.100 -0.082 0.000 0.744 191 G HN -0.359 7.879 8.290 -0.086 0.000 0.501 192 E N -1.374 118.737 120.200 -0.148 0.000 2.393 192 E HA 0.350 nan 4.350 nan 0.000 0.273 192 E C -2.029 174.414 176.600 -0.262 0.000 0.918 192 E CA -1.882 54.444 56.400 -0.123 0.000 0.773 192 E CB 4.337 34.019 29.700 -0.030 0.000 1.275 192 E HN -0.789 7.470 8.360 -0.168 0.000 0.451 193 F N 1.146 121.098 119.950 0.004 0.000 2.334 193 F HA 0.432 nan 4.527 nan 0.000 0.365 193 F C -0.550 175.329 175.800 0.132 0.000 1.124 193 F CA -0.594 57.435 58.000 0.049 0.000 1.166 193 F CB 0.462 39.445 39.000 -0.029 0.000 1.355 193 F HN 0.374 8.766 8.300 0.154 0.000 0.532 194 I N 3.494 124.198 120.570 0.224 0.000 2.440 194 I HA 0.295 nan 4.170 nan 0.000 0.294 194 I C -0.931 175.309 176.117 0.206 0.000 0.995 194 I CA -1.013 60.401 61.300 0.190 0.000 1.306 194 I CB 2.100 40.141 38.000 0.068 0.000 1.407 194 I HN 0.900 9.173 8.210 0.106 0.000 0.501 195 L N 7.606 128.911 121.223 0.137 0.000 2.638 195 L HA -0.166 nan 4.340 nan 0.000 0.273 195 L C -1.337 175.422 176.870 -0.184 0.000 1.147 195 L CA 1.366 56.114 54.840 -0.152 0.000 0.941 195 L CB -0.873 41.100 42.059 -0.145 0.000 1.251 195 L HN 0.155 8.489 8.230 0.175 0.000 0.479 196 V N 8.369 128.129 119.914 -0.257 0.000 2.685 196 V HA 0.056 nan 4.120 nan 0.000 0.244 196 V C 0.061 176.040 176.094 -0.192 0.000 1.054 196 V CA 1.499 63.698 62.300 -0.168 0.000 1.076 196 V CB 0.836 32.593 31.823 -0.112 0.000 0.725 196 V HN 0.580 8.442 8.190 -0.377 0.102 0.467 197 D N -3.742 116.490 120.400 -0.279 0.000 2.819 197 D HA 0.261 nan 4.640 nan 0.000 0.232 197 D C -1.100 175.042 176.300 -0.263 0.000 1.160 197 D CA -1.323 52.552 54.000 -0.208 0.000 0.858 197 D CB 2.488 43.190 40.800 -0.163 0.000 1.610 197 D HN -0.642 7.475 8.370 -0.422 0.000 0.481 198 R N 2.903 123.303 120.500 -0.166 0.000 2.128 198 R HA 0.025 nan 4.340 nan 0.000 0.211 198 R C -0.471 175.784 176.300 -0.075 0.000 1.067 198 R CA 0.743 56.762 56.100 -0.135 0.000 1.010 198 R CB 0.928 31.212 30.300 -0.027 0.000 0.922 198 R HN 0.405 8.606 8.270 -0.116 0.000 0.457 199 N N -0.127 118.541 118.700 -0.054 0.000 2.651 199 N HA 0.056 nan 4.740 nan 0.000 0.277 199 N C -1.213 174.273 175.510 -0.041 0.000 1.787 199 N CA -0.377 52.659 53.050 -0.023 0.000 0.818 199 N CB 2.532 41.028 38.487 0.016 0.000 1.316 199 N HN -0.487 7.853 8.380 -0.066 0.000 0.503 200 V N 1.442 121.315 119.914 -0.069 0.000 2.788 200 V HA -0.171 nan 4.120 nan 0.000 0.307 200 V C -2.385 173.677 176.094 -0.054 0.000 1.069 200 V CA 0.768 63.026 62.300 -0.070 0.000 1.173 200 V CB 0.751 32.516 31.823 -0.097 0.000 0.925 200 V HN -0.541 7.593 8.190 -0.093 0.000 0.492 201 K N 5.051 125.422 120.400 -0.048 0.000 2.498 201 K HA 0.401 nan 4.320 nan 0.000 0.254 201 K C -0.967 175.611 176.600 -0.037 0.000 0.933 201 K CA -1.759 54.506 56.287 -0.037 0.000 0.806 201 K CB 2.901 35.386 32.500 -0.025 0.000 1.301 201 K HN -0.038 8.180 8.250 -0.053 0.000 0.432 202 I N 2.555 123.107 120.570 -0.029 0.000 2.720 202 I HA -0.041 nan 4.170 nan 0.000 0.287 202 I C -0.843 175.271 176.117 -0.005 0.000 1.090 202 I CA -0.624 60.664 61.300 -0.021 0.000 1.384 202 I CB 1.327 39.321 38.000 -0.009 0.000 1.420 202 I HN 0.433 8.628 8.210 -0.025 0.000 0.575 203 K N 6.569 126.971 120.400 0.003 0.000 2.448 203 K HA -0.091 nan 4.320 nan 0.000 0.278 203 K C 0.057 176.675 176.600 0.031 0.000 1.009 203 K CA 0.716 57.014 56.287 0.018 0.000 0.995 203 K CB 0.536 33.052 32.500 0.028 0.000 0.917 203 K HN 0.349 8.597 8.250 -0.004 0.000 0.481 204 K N 2.266 122.685 120.400 0.031 0.000 2.057 204 K HA -0.272 nan 4.320 nan 0.000 0.207 204 K C -0.610 176.028 176.600 0.062 0.000 1.049 204 K CA 2.728 59.039 56.287 0.040 0.000 0.931 204 K CB 0.459 32.980 32.500 0.034 0.000 0.714 204 K HN 0.265 8.530 8.250 0.025 0.000 0.440 205 K N -4.269 116.172 120.400 0.069 0.000 2.468 205 K HA 0.426 nan 4.320 nan 0.000 0.252 205 K C -1.052 175.598 176.600 0.083 0.000 0.932 205 K CA -1.532 54.819 56.287 0.106 0.000 0.794 205 K CB 3.009 35.589 32.500 0.133 0.000 1.241 205 K HN -0.700 7.582 8.250 0.054 0.000 0.428 206 G N 2.500 111.369 108.800 0.115 0.000 2.543 206 G HA2 0.349 nan 3.960 nan 0.000 0.267 206 G HA3 0.349 nan 3.960 nan 0.000 0.267 206 G C -0.944 173.899 174.900 -0.096 0.000 1.406 206 G CA -1.343 43.794 45.100 0.063 0.000 1.048 206 G HN 0.053 8.717 8.290 0.181 -0.265 0.548 207 S N -1.540 114.040 115.700 -0.201 0.000 3.082 207 S HA 0.242 nan 4.470 nan 0.000 0.253 207 S C -1.446 172.911 174.600 -0.404 0.000 0.961 207 S CA 0.334 58.134 58.200 -0.666 0.000 1.129 207 S CB 1.515 64.478 63.200 -0.395 0.000 1.083 207 S HN 0.153 8.435 8.310 -0.046 0.000 0.605 208 I N 0.837 121.442 120.570 0.059 0.000 2.722 208 I HA 0.624 nan 4.170 nan 0.000 0.295 208 I C -2.735 173.650 176.117 0.447 0.000 1.161 208 I CA -0.446 60.983 61.300 0.216 0.000 1.032 208 I CB 4.694 42.753 38.000 0.098 0.000 1.244 208 I HN -0.684 7.639 8.210 0.189 0.000 0.421 209 Y N 3.294 123.762 120.300 0.280 0.000 2.373 209 Y HA 0.711 nan 4.550 nan 0.000 0.336 209 Y C -2.368 173.670 175.900 0.231 0.000 0.979 209 Y CA -2.811 55.439 58.100 0.249 0.000 1.080 209 Y CB 2.408 40.958 38.460 0.149 0.000 1.190 209 Y HN 0.142 8.438 8.280 0.027 0.000 0.446 210 S N 3.935 119.833 115.700 0.330 0.000 2.474 210 S HA 0.366 nan 4.470 nan 0.000 0.320 210 S C -2.066 172.746 174.600 0.355 0.000 1.067 210 S CA -1.348 57.104 58.200 0.421 0.000 1.127 210 S CB 0.267 63.876 63.200 0.681 0.000 0.971 210 S HN 0.756 9.217 8.310 0.430 0.107 0.472 211 I N 3.247 123.783 120.570 -0.055 0.000 2.841 211 I HA 0.165 nan 4.170 nan 0.000 0.298 211 I C -2.480 173.127 176.117 -0.850 0.000 1.304 211 I CA -1.309 59.776 61.300 -0.358 0.000 1.019 211 I CB 3.886 41.855 38.000 -0.051 0.000 1.282 211 I HN -0.062 8.067 8.210 -0.135 0.000 0.432 212 N N 6.972 125.156 118.700 -0.860 0.000 2.605 212 N HA -0.054 nan 4.740 nan 0.000 0.258 212 N C 0.110 175.535 175.510 -0.141 0.000 1.156 212 N CA -0.261 52.497 53.050 -0.487 0.000 1.008 212 N CB -1.010 37.485 38.487 0.014 0.000 1.354 212 N HN 0.531 8.571 8.380 -0.566 0.000 0.509 213 E N 4.405 124.535 120.200 -0.116 0.000 2.505 213 E HA -0.087 nan 4.350 nan 0.000 0.197 213 E C -0.002 176.605 176.600 0.011 0.000 1.111 213 E CA 0.753 57.137 56.400 -0.027 0.000 0.887 213 E CB -0.236 29.468 29.700 0.006 0.000 0.913 213 E HN -0.308 7.947 8.360 -0.175 0.000 0.517 214 G N -0.118 108.712 108.800 0.049 0.000 2.648 214 G HA2 0.021 nan 3.960 nan 0.000 0.217 214 G HA3 0.021 nan 3.960 nan 0.000 0.217 214 G C -0.457 174.528 174.900 0.142 0.000 1.386 214 G CA 0.959 46.102 45.100 0.071 0.000 0.920 214 G HN -0.168 8.312 8.290 0.056 -0.157 0.540 215 Y N -0.330 119.984 120.300 0.023 0.000 2.928 215 Y HA 0.292 nan 4.550 nan 0.000 0.390 215 Y C -2.182 173.803 175.900 0.141 0.000 1.101 215 Y CA -4.022 54.121 58.100 0.070 0.000 1.777 215 Y CB -2.301 36.255 38.460 0.160 0.000 1.720 215 Y HN -0.656 8.025 8.280 0.434 -0.141 0.484 216 A N -0.194 122.702 122.820 0.126 0.000 1.857 216 A HA 0.186 nan 4.320 nan 0.000 0.198 216 A C 0.372 177.926 177.584 -0.050 0.000 1.775 216 A CA 0.563 52.612 52.037 0.020 0.000 1.281 216 A CB 1.512 20.485 19.000 -0.043 0.000 1.355 216 A HN 0.138 8.220 8.150 0.096 0.126 0.417 217 K N 0.099 120.458 120.400 -0.068 0.000 2.074 217 K HA -0.376 nan 4.320 nan 0.000 0.209 217 K C 1.723 178.232 176.600 -0.152 0.000 1.048 217 K CA 3.482 59.714 56.287 -0.091 0.000 0.926 217 K CB -0.068 32.391 32.500 -0.067 0.000 0.713 217 K HN 0.014 8.132 8.250 -0.036 0.110 0.444 218 E N -2.435 117.597 120.200 -0.279 0.000 2.107 218 E HA -0.191 nan 4.350 nan 0.000 0.191 218 E C 1.699 178.067 176.600 -0.387 0.000 0.982 218 E CA 2.245 58.411 56.400 -0.390 0.000 0.809 218 E CB -1.056 28.286 29.700 -0.596 0.000 0.756 218 E HN -0.059 8.105 8.360 -0.302 0.015 0.459 219 F N -1.237 118.681 119.950 -0.054 0.000 2.789 219 F HA 0.017 nan 4.527 nan 0.000 0.300 219 F C -0.036 175.712 175.800 -0.086 0.000 1.132 219 F CA -0.062 57.893 58.000 -0.075 0.000 1.404 219 F CB -0.004 38.932 39.000 -0.107 0.000 1.114 219 F HN -0.580 7.318 8.300 -0.527 0.085 0.584 220 D N 0.349 120.758 120.400 0.016 0.000 2.424 220 D HA 0.103 nan 4.640 nan 0.000 0.244 220 D C -0.651 175.632 176.300 -0.029 0.000 1.134 220 D CA -0.470 53.521 54.000 -0.014 0.000 0.881 220 D CB 0.618 41.394 40.800 -0.041 0.000 1.191 220 D HN -0.518 7.667 8.370 -0.041 0.161 0.445 221 P HA 0.044 nan 4.420 nan 0.000 0.196 221 P C -0.785 176.398 177.300 -0.194 0.000 1.166 221 P CA 0.733 63.783 63.100 -0.084 0.000 0.854 221 P CB 0.869 32.539 31.700 -0.049 0.000 0.701 222 A N -2.902 119.738 122.820 -0.300 0.000 1.911 222 A HA 0.098 nan 4.320 nan 0.000 0.212 222 A C 1.750 179.170 177.584 -0.274 0.000 1.189 222 A CA 1.174 52.884 52.037 -0.545 0.000 0.639 222 A CB 0.412 18.843 19.000 -0.947 0.000 0.839 222 A HN 0.139 8.140 8.150 -0.248 0.000 0.449 223 I N -1.696 118.868 120.570 -0.011 0.000 2.450 223 I HA -0.560 nan 4.170 nan 0.000 0.260 223 I C 0.140 176.292 176.117 0.058 0.000 1.145 223 I CA 3.028 64.414 61.300 0.144 0.000 1.413 223 I CB -0.243 37.853 38.000 0.160 0.000 1.090 223 I HN 0.132 8.361 8.210 0.031 0.000 0.445 224 T N 1.307 115.834 114.554 -0.045 0.000 2.708 224 T HA -0.371 nan 4.350 nan 0.000 0.266 224 T C 1.963 176.615 174.700 -0.080 0.000 1.037 224 T CA 4.167 66.223 62.100 -0.074 0.000 1.146 224 T CB -1.049 67.758 68.868 -0.103 0.000 0.865 224 T HN -0.135 8.011 8.240 -0.080 0.046 0.435 225 E N 1.504 121.650 120.200 -0.091 0.000 2.085 225 E HA -0.421 nan 4.350 nan 0.000 0.194 225 E C 1.361 177.946 176.600 -0.026 0.000 0.994 225 E CA 3.318 59.687 56.400 -0.053 0.000 0.801 225 E CB -0.096 29.593 29.700 -0.018 0.000 0.743 225 E HN -0.113 8.156 8.360 -0.152 0.000 0.453 226 Y N 0.235 120.480 120.300 -0.093 0.000 2.097 226 Y HA -0.356 nan 4.550 nan 0.000 0.282 226 Y C 2.235 178.016 175.900 -0.199 0.000 1.152 226 Y CA 2.721 60.754 58.100 -0.111 0.000 1.136 226 Y CB -0.069 38.352 38.460 -0.066 0.000 0.975 226 Y HN -0.868 7.412 8.280 0.123 0.074 0.498 227 I N -2.089 118.249 120.570 -0.388 0.000 2.286 227 I HA -0.674 nan 4.170 nan 0.000 0.248 227 I C 1.635 177.521 176.117 -0.385 0.000 1.115 227 I CA 3.660 64.641 61.300 -0.532 0.000 1.392 227 I CB -0.319 37.518 38.000 -0.270 0.000 1.065 227 I HN 0.214 8.340 8.210 -0.140 0.000 0.418 228 Q N 0.645 120.327 119.800 -0.197 0.000 2.045 228 Q HA -0.447 nan 4.340 nan 0.000 0.206 228 Q C 2.303 178.259 176.000 -0.073 0.000 0.991 228 Q CA 4.037 59.798 55.803 -0.070 0.000 0.851 228 Q CB -0.182 28.513 28.738 -0.073 0.000 0.911 228 Q HN -0.060 8.109 8.270 -0.167 0.000 0.418 229 R N -3.645 116.755 120.500 -0.166 0.000 2.328 229 R HA -0.200 nan 4.340 nan 0.000 0.207 229 R C 1.602 177.713 176.300 -0.316 0.000 1.056 229 R CA 2.127 58.126 56.100 -0.168 0.000 1.016 229 R CB -0.110 30.111 30.300 -0.133 0.000 0.872 229 R HN -0.119 8.039 8.270 -0.187 0.000 0.471 230 K N -1.419 118.663 120.400 -0.529 0.000 2.202 230 K HA 0.005 nan 4.320 nan 0.000 0.201 230 K C 0.992 177.398 176.600 -0.323 0.000 1.051 230 K CA 1.174 57.063 56.287 -0.663 0.000 0.977 230 K CB 0.591 32.376 32.500 -1.193 0.000 0.792 230 K HN -0.358 7.360 8.250 -0.558 0.197 0.469 231 K N 0.273 120.526 120.400 -0.245 0.000 1.997 231 K HA -0.127 nan 4.320 nan 0.000 0.212 231 K C 1.353 177.826 176.600 -0.212 0.000 1.033 231 K CA 2.702 58.910 56.287 -0.133 0.000 0.950 231 K CB 0.576 33.046 32.500 -0.050 0.000 0.751 231 K HN -0.294 7.784 8.250 -0.286 0.000 0.444 232 F N 0.355 120.260 119.950 -0.076 0.000 2.494 232 F HA 0.060 nan 4.527 nan 0.000 0.369 232 F C -1.543 174.223 175.800 -0.056 0.000 1.098 232 F CA -2.060 55.909 58.000 -0.052 0.000 1.154 232 F CB -0.409 38.558 39.000 -0.055 0.000 1.103 232 F HN -0.560 7.916 8.300 0.293 0.000 0.549 233 P HA 0.279 nan 4.420 nan 0.000 0.297 233 P C -2.089 175.243 177.300 0.052 0.000 1.319 233 P CA -2.631 60.489 63.100 0.033 0.000 0.810 233 P CB 0.125 31.837 31.700 0.020 0.000 0.947 234 P HA 0.219 nan 4.420 nan 0.000 0.214 234 P C -1.491 175.828 177.300 0.032 0.000 1.849 234 P CA -0.519 62.604 63.100 0.039 0.000 1.022 234 P CB -1.040 30.677 31.700 0.028 0.000 1.912 235 D N 2.678 123.098 120.400 0.033 0.000 3.928 235 D HA -0.131 nan 4.640 nan 0.000 0.371 235 D C -1.299 175.017 176.300 0.027 0.000 1.603 235 D CA -0.024 53.993 54.000 0.028 0.000 0.908 235 D CB -0.044 40.773 40.800 0.029 0.000 1.483 235 D HN -0.351 7.993 8.370 0.038 0.049 0.564 236 N N -1.015 117.699 118.700 0.024 0.000 2.336 236 N HA 0.035 nan 4.740 nan 0.000 0.189 236 N C -0.582 174.941 175.510 0.021 0.000 1.113 236 N CA 0.222 53.284 53.050 0.019 0.000 0.858 236 N CB 0.129 38.626 38.487 0.016 0.000 0.970 236 N HN 0.184 8.578 8.380 0.023 0.000 0.471 237 S N 1.728 117.447 115.700 0.031 0.000 2.558 237 S HA -0.190 nan 4.470 nan 0.000 0.291 237 S C -0.379 174.245 174.600 0.039 0.000 1.306 237 S CA 0.755 58.980 58.200 0.042 0.000 1.056 237 S CB 0.744 63.983 63.200 0.064 0.000 0.836 237 S HN -0.676 7.736 8.310 0.033 -0.083 0.504 238 A N 4.444 127.286 122.820 0.037 0.000 2.404 238 A HA 0.166 nan 4.320 nan 0.000 0.273 238 A C -1.473 176.149 177.584 0.063 0.000 1.144 238 A CA -1.709 50.343 52.037 0.024 0.000 0.806 238 A CB -0.466 18.534 19.000 -0.000 0.000 1.080 238 A HN 0.069 8.240 8.150 0.036 0.000 0.509 239 P HA -0.152 nan 4.420 nan 0.000 0.266 239 P C -1.493 175.933 177.300 0.210 0.000 1.186 239 P CA -0.150 63.009 63.100 0.099 0.000 0.767 239 P CB 0.520 32.212 31.700 -0.013 0.000 0.820 240 Y N 1.934 122.259 120.300 0.042 0.000 2.425 240 Y HA -0.143 nan 4.550 nan 0.000 0.331 240 Y C 0.688 176.705 175.900 0.196 0.000 1.157 240 Y CA 1.245 59.430 58.100 0.142 0.000 1.372 240 Y CB 0.644 39.247 38.460 0.239 0.000 1.253 240 Y HN 0.218 8.735 8.280 0.394 0.000 0.536 241 G N 2.436 111.345 108.800 0.182 0.000 2.370 241 G HA2 0.038 nan 3.960 nan 0.000 0.272 241 G HA3 0.038 nan 3.960 nan 0.000 0.272 241 G C -2.104 172.730 174.900 -0.111 0.000 1.208 241 G CA -0.572 44.548 45.100 0.034 0.000 0.856 241 G HN 0.067 8.407 8.290 0.085 0.000 0.500 242 A N 3.535 126.210 122.820 -0.242 0.000 2.407 242 A HA 0.298 nan 4.320 nan 0.000 0.248 242 A C -0.625 176.819 177.584 -0.232 0.000 1.082 242 A CA 0.472 52.208 52.037 -0.502 0.000 0.785 242 A CB 0.897 19.700 19.000 -0.329 0.000 1.020 242 A HN 0.197 8.280 8.150 -0.113 0.000 0.489 243 R N 3.323 123.721 120.500 -0.169 0.000 2.658 243 R HA 0.090 nan 4.340 nan 0.000 0.287 243 R C -2.782 173.619 176.300 0.168 0.000 1.209 243 R CA 0.099 56.203 56.100 0.007 0.000 1.046 243 R CB 2.449 32.761 30.300 0.020 0.000 1.247 243 R HN -0.074 8.035 8.270 -0.267 0.000 0.405 244 Y N 4.151 124.457 120.300 0.009 0.000 2.317 244 Y HA 0.094 nan 4.550 nan 0.000 0.325 244 Y C -1.602 174.335 175.900 0.061 0.000 1.066 244 Y CA -0.592 57.550 58.100 0.071 0.000 1.203 244 Y CB 1.233 39.749 38.460 0.094 0.000 1.127 244 Y HN -0.196 8.191 8.280 0.179 0.000 0.451 245 V N 7.159 127.019 119.914 -0.090 0.000 2.871 245 V HA 0.012 nan 4.120 nan 0.000 0.256 245 V C 0.353 176.342 176.094 -0.175 0.000 1.082 245 V CA 1.316 63.559 62.300 -0.094 0.000 1.105 245 V CB 0.151 31.921 31.823 -0.089 0.000 0.713 245 V HN 0.488 9.114 8.190 -0.159 -0.532 0.473 246 G N -0.451 108.062 108.800 -0.479 0.000 2.149 246 G HA2 -0.411 nan 3.960 nan 0.000 0.235 246 G HA3 -0.411 nan 3.960 nan 0.000 0.235 246 G C -1.487 173.290 174.900 -0.206 0.000 1.018 246 G CA 0.261 45.128 45.100 -0.388 0.000 0.728 246 G HN -0.207 7.844 8.290 -0.769 -0.223 0.508 247 S N -1.116 114.450 115.700 -0.223 0.000 2.677 247 S HA 0.320 nan 4.470 nan 0.000 0.283 247 S C -0.057 174.423 174.600 -0.200 0.000 1.159 247 S CA -2.840 55.276 58.200 -0.141 0.000 1.001 247 S CB 1.604 64.748 63.200 -0.094 0.000 1.032 247 S HN -0.828 7.493 8.310 -0.300 -0.192 0.487 248 M N 7.484 126.983 119.600 -0.168 0.000 2.108 248 M HA -0.338 nan 4.480 nan 0.000 0.261 248 M C 0.925 177.009 176.300 -0.360 0.000 1.066 248 M CA 3.949 59.103 55.300 -0.244 0.000 1.107 248 M CB 0.133 32.662 32.600 -0.119 0.000 1.356 248 M HN 0.305 8.828 8.290 -0.110 -0.299 0.406 249 V N -1.886 117.856 119.914 -0.285 0.000 2.332 249 V HA -0.486 nan 4.120 nan 0.000 0.248 249 V C 1.461 177.355 176.094 -0.334 0.000 1.055 249 V CA 4.327 66.406 62.300 -0.369 0.000 1.038 249 V CB -1.445 30.254 31.823 -0.207 0.000 0.651 249 V HN -0.250 8.112 8.190 -0.194 -0.288 0.450 250 A N -1.688 120.992 122.820 -0.233 0.000 1.898 250 A HA -0.318 nan 4.320 nan 0.000 0.216 250 A C 2.057 179.517 177.584 -0.207 0.000 1.181 250 A CA 3.324 55.260 52.037 -0.167 0.000 0.620 250 A CB -0.757 18.168 19.000 -0.126 0.000 0.819 250 A HN -0.242 7.680 8.150 -0.211 0.101 0.442 251 D N -1.155 119.029 120.400 -0.359 0.000 2.183 251 D HA -0.109 nan 4.640 nan 0.000 0.205 251 D C 2.339 178.329 176.300 -0.517 0.000 0.962 251 D CA 3.831 57.580 54.000 -0.419 0.000 0.849 251 D CB 0.399 40.852 40.800 -0.577 0.000 0.978 251 D HN -0.497 7.550 8.370 -0.408 0.078 0.488 252 V N 0.613 120.130 119.914 -0.661 0.000 2.261 252 V HA -0.435 nan 4.120 nan 0.000 0.246 252 V C 1.696 177.628 176.094 -0.270 0.000 1.047 252 V CA 5.115 67.126 62.300 -0.481 0.000 1.015 252 V CB -0.541 30.989 31.823 -0.489 0.000 0.642 252 V HN 0.533 8.288 8.190 -0.724 0.000 0.446 253 H N -0.115 118.745 119.070 -0.349 0.000 2.319 253 H HA -0.386 nan 4.556 nan 0.000 0.299 253 H C 1.772 177.031 175.328 -0.115 0.000 1.092 253 H CA 4.113 60.078 56.048 -0.139 0.000 1.302 253 H CB 0.144 29.877 29.762 -0.049 0.000 1.373 253 H HN -0.391 7.703 8.280 -0.309 0.000 0.497 254 R N -2.259 118.201 120.500 -0.066 0.000 2.105 254 R HA -0.364 nan 4.340 nan 0.000 0.239 254 R C 2.132 178.385 176.300 -0.079 0.000 1.135 254 R CA 3.724 59.779 56.100 -0.074 0.000 0.967 254 R CB -0.126 30.216 30.300 0.071 0.000 0.861 254 R HN -0.487 7.767 8.270 -0.026 0.000 0.442 255 T N 2.244 116.765 114.554 -0.056 0.000 2.857 255 T HA -0.168 nan 4.350 nan 0.000 0.266 255 T C 2.386 177.055 174.700 -0.052 0.000 1.048 255 T CA 4.679 66.782 62.100 0.006 0.000 1.139 255 T CB -0.573 68.319 68.868 0.040 0.000 0.874 255 T HN -0.272 7.836 8.240 -0.092 0.077 0.455 256 L N 0.905 122.054 121.223 -0.124 0.000 2.127 256 L HA -0.253 nan 4.340 nan 0.000 0.211 256 L C 1.133 177.881 176.870 -0.203 0.000 1.089 256 L CA 3.051 57.807 54.840 -0.139 0.000 0.757 256 L CB -0.052 41.917 42.059 -0.149 0.000 0.899 256 L HN 0.005 8.066 8.230 -0.147 0.080 0.434 257 V N -7.106 112.613 119.914 -0.325 0.000 2.672 257 V HA 0.012 nan 4.120 nan 0.000 0.242 257 V C 1.525 177.439 176.094 -0.300 0.000 1.059 257 V CA 2.176 64.246 62.300 -0.383 0.000 1.081 257 V CB -0.232 31.227 31.823 -0.608 0.000 0.752 257 V HN -0.550 7.294 8.190 -0.366 0.127 0.472 258 Y N -1.150 119.116 120.300 -0.056 0.000 2.468 258 Y HA 0.317 nan 4.550 nan 0.000 0.268 258 Y C -0.075 175.814 175.900 -0.019 0.000 1.177 258 Y CA -1.049 57.031 58.100 -0.035 0.000 1.265 258 Y CB -0.538 37.905 38.460 -0.029 0.000 1.103 258 Y HN 0.200 8.381 8.280 -0.164 0.000 0.522 259 G N -1.966 106.893 108.800 0.098 0.000 2.698 259 G HA2 -0.457 nan 3.960 nan 0.000 0.233 259 G HA3 -0.457 nan 3.960 nan 0.000 0.233 259 G C -1.385 173.599 174.900 0.140 0.000 1.352 259 G CA -0.269 44.886 45.100 0.093 0.000 0.879 259 G HN -0.548 7.696 8.290 0.034 0.067 0.567 260 G N -2.328 106.576 108.800 0.173 0.000 2.462 260 G HA2 -0.273 nan 3.960 nan 0.000 0.685 260 G HA3 -0.273 nan 3.960 nan 0.000 0.685 260 G C -2.437 172.628 174.900 0.275 0.000 1.295 260 G CA -0.603 44.653 45.100 0.259 0.000 0.941 260 G HN -0.290 8.095 8.290 0.159 0.000 0.554 261 I N -0.186 120.595 120.570 0.352 0.000 2.460 261 I HA 0.943 nan 4.170 nan 0.000 0.298 261 I C -2.485 173.869 176.117 0.396 0.000 0.989 261 I CA -2.795 58.703 61.300 0.330 0.000 1.173 261 I CB 3.449 41.663 38.000 0.357 0.000 1.338 261 I HN 0.085 8.546 8.210 0.418 0.000 0.456 262 F N 9.330 129.391 119.950 0.185 0.000 2.540 262 F HA 0.972 nan 4.527 nan 0.000 0.317 262 F C -2.816 173.096 175.800 0.186 0.000 1.104 262 F CA -2.358 55.764 58.000 0.202 0.000 0.913 262 F CB 3.963 43.058 39.000 0.157 0.000 1.170 262 F HN 0.409 8.914 8.300 0.342 0.000 0.450 263 M N 3.379 122.626 119.600 -0.588 0.000 2.421 263 M HA 0.571 nan 4.480 nan 0.000 0.287 263 M C -2.827 173.199 176.300 -0.457 0.000 1.183 263 M CA -0.492 54.518 55.300 -0.484 0.000 0.916 263 M CB 3.720 36.225 32.600 -0.159 0.000 1.701 263 M HN 0.706 8.712 8.290 -0.474 0.000 0.470 264 Y N 1.655 121.717 120.300 -0.397 0.000 2.705 264 Y HA 0.408 nan 4.550 nan 0.000 0.355 264 Y C -2.550 173.283 175.900 -0.111 0.000 1.039 264 Y CA -2.321 55.656 58.100 -0.206 0.000 1.233 264 Y CB 2.467 40.823 38.460 -0.173 0.000 1.103 264 Y HN 0.715 8.857 8.280 -0.231 0.000 0.624 265 P HA 0.280 nan 4.420 nan 0.000 0.274 265 P C -0.193 176.974 177.300 -0.222 0.000 1.673 265 P CA -0.895 62.077 63.100 -0.213 0.000 1.193 265 P CB -0.491 31.136 31.700 -0.121 0.000 1.571 266 A N 0.621 123.223 122.820 -0.363 0.000 2.296 266 A HA -0.484 nan 4.320 nan 0.000 0.222 266 A C 1.177 178.656 177.584 -0.176 0.000 1.187 266 A CA 2.155 54.022 52.037 -0.283 0.000 0.683 266 A CB -1.026 17.902 19.000 -0.120 0.000 0.810 266 A HN 0.089 7.859 8.150 -0.484 0.090 0.497 267 N N -2.858 115.774 118.700 -0.114 0.000 2.476 267 N HA -0.498 nan 4.740 nan 0.000 0.149 267 N C 1.371 176.762 175.510 -0.198 0.000 0.173 267 N CA 3.115 56.098 53.050 -0.112 0.000 1.981 267 N CB -0.601 37.852 38.487 -0.058 0.000 0.979 267 N HN 0.304 8.533 8.380 -0.095 0.094 0.769 268 K N -0.559 119.625 120.400 -0.360 0.000 2.505 268 K HA 0.055 nan 4.320 nan 0.000 0.192 268 K C -0.407 176.057 176.600 -0.226 0.000 1.025 268 K CA -0.803 55.248 56.287 -0.393 0.000 1.086 268 K CB 0.154 32.213 32.500 -0.734 0.000 0.840 268 K HN -0.273 7.699 8.250 -0.407 0.034 0.514 269 K N -0.168 120.139 120.400 -0.154 0.000 2.464 269 K HA 0.243 nan 4.320 nan 0.000 0.252 269 K C -0.994 175.578 176.600 -0.048 0.000 1.000 269 K CA -0.350 55.905 56.287 -0.053 0.000 0.951 269 K CB 1.243 33.755 32.500 0.020 0.000 1.183 269 K HN -0.797 7.273 8.250 -0.177 0.074 0.445 270 S N 2.631 118.304 115.700 -0.045 0.000 2.388 270 S HA 0.047 nan 4.470 nan 0.000 0.223 270 S C -1.198 173.390 174.600 -0.020 0.000 1.034 270 S CA 2.188 60.362 58.200 -0.044 0.000 0.963 270 S CB -1.437 61.733 63.200 -0.049 0.000 0.827 270 S HN 0.090 8.375 8.310 -0.042 0.000 0.481 271 P HA -0.005 nan 4.420 nan 0.000 0.245 271 P C -1.546 175.767 177.300 0.021 0.000 1.670 271 P CA -0.302 62.802 63.100 0.007 0.000 1.146 271 P CB -1.305 30.399 31.700 0.007 0.000 1.954 272 K N 2.029 122.436 120.400 0.011 0.000 1.826 272 K HA -0.280 nan 4.320 nan 0.000 0.214 272 K C -0.988 175.650 176.600 0.065 0.000 1.139 272 K CA 0.320 56.612 56.287 0.008 0.000 1.311 272 K CB -1.652 30.830 32.500 -0.031 0.000 1.014 272 K HN -0.132 8.116 8.250 0.001 0.003 0.272 273 G N -0.045 108.847 108.800 0.154 0.000 2.702 273 G HA2 -0.002 nan 3.960 nan 0.000 0.296 273 G HA3 -0.002 nan 3.960 nan 0.000 0.296 273 G C -2.229 172.804 174.900 0.221 0.000 1.463 273 G CA -0.191 45.117 45.100 0.345 0.000 0.890 273 G HN -0.719 7.589 8.290 0.102 0.043 0.534 274 K N 0.747 121.260 120.400 0.189 0.000 2.284 274 K HA 0.033 nan 4.320 nan 0.000 0.198 274 K C 0.062 176.612 176.600 -0.084 0.000 1.048 274 K CA 0.086 56.382 56.287 0.015 0.000 0.987 274 K CB 0.732 33.206 32.500 -0.045 0.000 0.800 274 K HN 0.150 8.496 8.250 0.159 0.000 0.486 275 L N 0.381 121.510 121.223 -0.157 0.000 2.410 275 L HA -0.020 nan 4.340 nan 0.000 0.273 275 L C -0.909 175.886 176.870 -0.125 0.000 1.152 275 L CA -0.587 54.164 54.840 -0.148 0.000 0.855 275 L CB 0.401 42.371 42.059 -0.148 0.000 1.129 275 L HN -0.288 7.807 8.230 -0.133 0.055 0.463 276 R N 2.248 122.626 120.500 -0.204 0.000 2.531 276 R HA 0.152 nan 4.340 nan 0.000 0.273 276 R C 0.660 176.766 176.300 -0.322 0.000 1.070 276 R CA -0.114 55.772 56.100 -0.356 0.000 1.112 276 R CB 0.644 30.436 30.300 -0.846 0.000 1.049 276 R HN -0.385 8.116 8.270 -0.180 -0.339 0.508 277 L N 2.365 123.436 121.223 -0.253 0.000 1.982 277 L HA -0.244 nan 4.340 nan 0.000 0.206 277 L C 1.640 178.425 176.870 -0.141 0.000 1.078 277 L CA 3.863 58.621 54.840 -0.137 0.000 0.749 277 L CB 0.124 42.148 42.059 -0.060 0.000 0.894 277 L HN 0.646 8.738 8.230 -0.230 0.000 0.436 278 L N -3.852 117.285 121.223 -0.144 0.000 2.081 278 L HA -0.458 nan 4.340 nan 0.000 0.212 278 L C 0.849 177.755 176.870 0.061 0.000 1.080 278 L CA 2.894 57.743 54.840 0.015 0.000 0.754 278 L CB 0.025 42.180 42.059 0.160 0.000 0.893 278 L HN -0.044 8.078 8.230 -0.180 0.000 0.433 279 Y N -8.646 111.644 120.300 -0.016 0.000 2.259 279 Y HA -0.038 nan 4.550 nan 0.000 0.285 279 Y C 0.634 176.519 175.900 -0.026 0.000 1.130 279 Y CA 0.073 58.155 58.100 -0.031 0.000 1.144 279 Y CB -0.365 38.060 38.460 -0.058 0.000 1.093 279 Y HN -0.482 7.482 8.280 -0.482 0.027 0.507 280 E N -0.304 119.941 120.200 0.075 0.000 1.996 280 E HA -0.264 nan 4.350 nan 0.000 0.197 280 E C 1.992 178.589 176.600 -0.005 0.000 1.002 280 E CA 2.610 59.026 56.400 0.027 0.000 0.840 280 E CB 0.291 29.987 29.700 -0.008 0.000 0.786 280 E HN -0.454 7.908 8.360 0.004 0.000 0.469 281 C N -0.388 118.895 119.300 -0.029 0.000 2.401 281 C HA -0.326 nan 4.460 nan 0.000 0.276 281 C C 2.357 177.359 174.990 0.021 0.000 1.233 281 C CA 4.151 63.173 59.018 0.007 0.000 1.753 281 C CB -1.746 25.992 27.740 -0.003 0.000 2.029 281 C HN 0.248 8.435 8.230 -0.071 0.000 0.478 282 N N -0.510 118.193 118.700 0.004 0.000 2.109 282 N HA 0.050 nan 4.740 nan 0.000 0.188 282 N C -0.797 174.722 175.510 0.015 0.000 1.034 282 N CA 3.972 57.033 53.050 0.019 0.000 0.846 282 N CB -2.372 36.121 38.487 0.009 0.000 1.010 282 N HN -0.082 8.287 8.380 -0.019 0.000 0.425 283 P HA -0.273 nan 4.420 nan 0.000 0.216 283 P C 1.568 178.894 177.300 0.043 0.000 1.157 283 P CA 3.239 66.312 63.100 -0.045 0.000 0.880 283 P CB -0.140 31.494 31.700 -0.111 0.000 0.791 284 M N -3.735 115.889 119.600 0.041 0.000 2.099 284 M HA -0.306 nan 4.480 nan 0.000 0.262 284 M C 2.069 178.418 176.300 0.081 0.000 1.067 284 M CA 2.009 57.342 55.300 0.056 0.000 1.124 284 M CB -1.210 31.400 32.600 0.017 0.000 1.353 284 M HN -0.830 7.473 8.290 0.021 0.000 0.410 285 A N -0.502 122.369 122.820 0.085 0.000 1.908 285 A HA -0.317 nan 4.320 nan 0.000 0.218 285 A C 1.825 179.475 177.584 0.110 0.000 1.181 285 A CA 3.150 55.239 52.037 0.087 0.000 0.627 285 A CB -1.054 17.994 19.000 0.081 0.000 0.818 285 A HN 0.236 8.431 8.150 0.075 0.000 0.445 286 Y N -1.205 119.100 120.300 0.009 0.000 2.207 286 Y HA -0.494 nan 4.550 nan 0.000 0.287 286 Y C 2.082 177.986 175.900 0.007 0.000 1.156 286 Y CA 4.172 62.276 58.100 0.007 0.000 1.182 286 Y CB 0.171 38.624 38.460 -0.012 0.000 0.979 286 Y HN -0.138 8.269 8.280 0.212 0.000 0.521 287 V N 0.677 120.651 119.914 0.100 0.000 2.229 287 V HA -0.553 nan 4.120 nan 0.000 0.243 287 V C 2.068 178.149 176.094 -0.022 0.000 1.042 287 V CA 4.671 66.987 62.300 0.028 0.000 1.000 287 V CB -0.596 31.302 31.823 0.125 0.000 0.637 287 V HN -0.203 8.005 8.190 0.161 0.079 0.446 288 M N -2.749 116.861 119.600 0.016 0.000 2.108 288 M HA -0.537 nan 4.480 nan 0.000 0.257 288 M C 2.574 178.858 176.300 -0.026 0.000 1.071 288 M CA 2.459 57.761 55.300 0.004 0.000 1.093 288 M CB -1.483 31.135 32.600 0.030 0.000 1.345 288 M HN -0.061 8.257 8.290 0.047 0.000 0.403 289 E N -0.443 119.729 120.200 -0.046 0.000 2.046 289 E HA -0.305 nan 4.350 nan 0.000 0.190 289 E C 2.559 179.084 176.600 -0.124 0.000 0.982 289 E CA 3.000 59.360 56.400 -0.068 0.000 0.800 289 E CB -0.055 29.609 29.700 -0.060 0.000 0.756 289 E HN 0.089 8.424 8.360 -0.030 0.008 0.449 290 K N -3.165 117.097 120.400 -0.230 0.000 2.585 290 K HA -0.176 nan 4.320 nan 0.000 0.194 290 K C -0.403 176.125 176.600 -0.120 0.000 1.037 290 K CA 0.849 56.999 56.287 -0.228 0.000 0.964 290 K CB -0.384 31.879 32.500 -0.395 0.000 0.787 290 K HN -0.361 7.711 8.250 -0.296 0.000 0.488 291 A N -4.487 118.282 122.820 -0.085 0.000 2.631 291 A HA 0.328 nan 4.320 nan 0.000 0.294 291 A C -0.529 177.033 177.584 -0.037 0.000 1.156 291 A CA -0.937 51.068 52.037 -0.054 0.000 0.963 291 A CB 0.357 19.328 19.000 -0.047 0.000 1.202 291 A HN -0.883 7.019 8.150 -0.087 0.196 0.523 292 G N -1.586 107.192 108.800 -0.036 0.000 2.246 292 G HA2 -0.369 nan 3.960 nan 0.000 0.273 292 G HA3 -0.369 nan 3.960 nan 0.000 0.273 292 G C -0.936 173.960 174.900 -0.008 0.000 1.055 292 G CA 0.640 45.728 45.100 -0.020 0.000 0.851 292 G HN 0.317 8.423 8.290 -0.051 0.154 0.500 293 G N -3.128 105.668 108.800 -0.007 0.000 2.569 293 G HA2 0.644 nan 3.960 nan 0.000 0.300 293 G HA3 0.644 nan 3.960 nan 0.000 0.300 293 G C -1.857 173.049 174.900 0.010 0.000 1.269 293 G CA -1.835 43.270 45.100 0.009 0.000 0.959 293 G HN -0.333 7.866 8.290 -0.018 0.080 0.478 294 L N -0.343 120.890 121.223 0.017 0.000 2.331 294 L HA 0.274 nan 4.340 nan 0.000 0.275 294 L C -1.662 175.217 176.870 0.015 0.000 1.022 294 L CA -0.847 53.999 54.840 0.009 0.000 0.812 294 L CB 3.281 45.339 42.059 -0.003 0.000 1.257 294 L HN 0.407 8.653 8.230 0.026 0.000 0.435 295 A N 2.212 125.038 122.820 0.011 0.000 2.457 295 A HA 0.532 nan 4.320 nan 0.000 0.283 295 A C -2.029 175.550 177.584 -0.008 0.000 1.166 295 A CA -0.869 51.177 52.037 0.015 0.000 0.740 295 A CB 1.917 20.941 19.000 0.040 0.000 1.181 295 A HN 0.156 8.311 8.150 0.009 0.000 0.446 296 T N 4.622 119.149 114.554 -0.044 0.000 2.912 296 T HA 0.570 nan 4.350 nan 0.000 0.288 296 T C 0.739 175.388 174.700 -0.085 0.000 1.030 296 T CA -2.078 59.981 62.100 -0.068 0.000 1.020 296 T CB 2.763 71.567 68.868 -0.107 0.000 1.056 296 T HN 0.206 8.413 8.240 -0.055 0.000 0.480 297 T N 4.347 118.858 114.554 -0.071 0.000 3.055 297 T HA 0.124 nan 4.350 nan 0.000 0.265 297 T C 1.030 175.648 174.700 -0.137 0.000 1.111 297 T CA 1.030 63.089 62.100 -0.070 0.000 1.118 297 T CB 0.167 69.015 68.868 -0.032 0.000 0.909 297 T HN 0.769 8.869 8.240 -0.051 0.109 0.501 298 G N 0.353 109.034 108.800 -0.197 0.000 2.308 298 G HA2 -0.286 nan 3.960 nan 0.000 0.221 298 G HA3 -0.286 nan 3.960 nan 0.000 0.221 298 G C -0.805 174.013 174.900 -0.137 0.000 1.032 298 G CA 0.571 45.442 45.100 -0.381 0.000 0.623 298 G HN -0.125 8.046 8.290 -0.146 0.031 0.506 299 K N 0.235 120.614 120.400 -0.034 0.000 2.253 299 K HA 0.103 nan 4.320 nan 0.000 0.225 299 K C 0.593 177.192 176.600 -0.002 0.000 1.037 299 K CA 0.396 56.699 56.287 0.026 0.000 0.928 299 K CB 0.335 32.861 32.500 0.044 0.000 1.057 299 K HN -0.035 8.089 8.250 -0.048 0.098 0.462 300 E N -1.488 118.709 120.200 -0.005 0.000 2.849 300 E HA 0.038 nan 4.350 nan 0.000 0.257 300 E C -1.222 175.370 176.600 -0.014 0.000 1.306 300 E CA -1.235 55.162 56.400 -0.004 0.000 1.058 300 E CB 0.349 30.052 29.700 0.005 0.000 1.249 300 E HN -0.353 8.006 8.360 -0.002 0.000 0.638 301 A N -2.707 120.112 122.820 -0.003 0.000 2.301 301 A HA 0.184 nan 4.320 nan 0.000 0.298 301 A C 1.318 178.907 177.584 0.009 0.000 1.185 301 A CA -0.781 51.255 52.037 -0.001 0.000 0.830 301 A CB 0.877 19.883 19.000 0.010 0.000 1.112 301 A HN 0.174 8.327 8.150 0.005 0.000 0.508 302 V N 5.340 125.259 119.914 0.008 0.000 2.380 302 V HA -0.407 nan 4.120 nan 0.000 0.251 302 V C 1.747 177.864 176.094 0.038 0.000 1.063 302 V CA 4.023 66.334 62.300 0.019 0.000 1.055 302 V CB -0.606 31.230 31.823 0.022 0.000 0.657 302 V HN 0.138 8.328 8.190 -0.001 0.000 0.455 303 L N -2.477 118.776 121.223 0.050 0.000 2.353 303 L HA -0.368 nan 4.340 nan 0.000 0.220 303 L C 0.810 177.720 176.870 0.067 0.000 1.133 303 L CA 2.393 57.277 54.840 0.074 0.000 0.798 303 L CB -0.690 41.423 42.059 0.090 0.000 0.922 303 L HN -0.097 8.140 8.230 0.043 0.019 0.445 304 D N -2.727 117.700 120.400 0.046 0.000 2.349 304 D HA 0.013 nan 4.640 nan 0.000 0.214 304 D C 0.301 176.619 176.300 0.030 0.000 1.063 304 D CA 0.704 54.726 54.000 0.038 0.000 0.847 304 D CB 0.605 41.422 40.800 0.029 0.000 0.933 304 D HN -0.396 7.834 8.370 0.037 0.162 0.513 305 I N 0.559 121.146 120.570 0.029 0.000 2.836 305 I HA -0.178 nan 4.170 nan 0.000 0.285 305 I C -0.333 175.798 176.117 0.023 0.000 1.174 305 I CA 0.689 62.002 61.300 0.022 0.000 1.405 305 I CB 0.809 38.819 38.000 0.018 0.000 1.385 305 I HN -0.757 7.473 8.210 0.033 0.000 0.594 306 V N 4.495 124.418 119.914 0.014 0.000 2.394 306 V HA 0.292 nan 4.120 nan 0.000 0.282 306 V C -1.829 174.271 176.094 0.009 0.000 1.031 306 V CA -3.617 58.688 62.300 0.009 0.000 0.881 306 V CB 0.327 32.151 31.823 0.002 0.000 0.982 306 V HN 0.047 8.244 8.190 0.012 0.000 0.451 307 P HA 0.080 nan 4.420 nan 0.000 0.276 307 P C -1.107 176.195 177.300 0.003 0.000 1.243 307 P CA -0.002 63.106 63.100 0.012 0.000 0.768 307 P CB 0.535 32.251 31.700 0.027 0.000 0.856 308 T N 0.453 115.008 114.554 0.002 0.000 3.046 308 T HA 0.044 nan 4.350 nan 0.000 0.242 308 T C 0.556 175.254 174.700 -0.005 0.000 1.018 308 T CA -0.284 61.814 62.100 -0.003 0.000 1.131 308 T CB 1.018 69.884 68.868 -0.002 0.000 0.904 308 T HN 0.744 9.378 8.240 0.004 -0.391 0.459 309 D N 1.308 121.707 120.400 -0.001 0.000 2.601 309 D HA 0.303 nan 4.640 nan 0.000 0.230 309 D C 1.062 177.369 176.300 0.012 0.000 1.106 309 D CA -2.030 51.965 54.000 -0.009 0.000 0.873 309 D CB 2.750 43.540 40.800 -0.017 0.000 1.515 309 D HN -0.558 8.087 8.370 0.003 -0.273 0.468 310 I N -1.493 119.078 120.570 0.002 0.000 2.194 310 I HA -0.177 nan 4.170 nan 0.000 0.246 310 I C 0.608 176.882 176.117 0.263 0.000 1.093 310 I CA 2.704 64.063 61.300 0.099 0.000 1.355 310 I CB 0.141 38.169 38.000 0.046 0.000 1.046 310 I HN 0.352 8.531 8.210 -0.051 0.000 0.413 311 H N -1.118 117.979 119.070 0.045 0.000 2.655 311 H HA 0.326 nan 4.556 nan 0.000 0.309 311 H C -1.355 173.936 175.328 -0.062 0.000 1.180 311 H CA -2.382 53.678 56.048 0.019 0.000 1.087 311 H CB -2.034 27.795 29.762 0.112 0.000 1.494 311 H HN -0.631 7.878 8.280 0.066 -0.190 0.515 312 Q N 1.957 121.769 119.800 0.021 0.000 2.324 312 Q HA -0.041 nan 4.340 nan 0.000 0.257 312 Q C -0.347 175.616 176.000 -0.062 0.000 1.080 312 Q CA -0.504 55.291 55.803 -0.012 0.000 0.907 312 Q CB 0.395 29.128 28.738 -0.007 0.000 1.274 312 Q HN -0.796 7.384 8.270 0.023 0.104 0.434 313 R N 3.829 124.305 120.500 -0.041 0.000 2.905 313 R HA 0.365 nan 4.340 nan 0.000 0.273 313 R C -1.180 175.104 176.300 -0.026 0.000 1.033 313 R CA -0.200 55.873 56.100 -0.044 0.000 1.182 313 R CB 0.390 30.684 30.300 -0.011 0.000 1.097 313 R HN -0.047 8.214 8.270 -0.015 0.000 0.504 314 A N -1.770 121.043 122.820 -0.011 0.000 2.569 314 A HA 0.312 nan 4.320 nan 0.000 0.292 314 A C -3.293 174.316 177.584 0.040 0.000 1.032 314 A CA -1.428 50.614 52.037 0.008 0.000 0.669 314 A CB 1.197 20.193 19.000 -0.006 0.000 1.290 314 A HN 0.307 8.450 8.150 -0.013 0.000 0.422 315 P HA 0.365 nan 4.420 nan 0.000 0.282 315 P C -1.897 175.418 177.300 0.026 0.000 1.249 315 P CA -0.795 62.338 63.100 0.056 0.000 0.806 315 P CB 0.894 32.605 31.700 0.018 0.000 0.984 316 I N 2.717 123.310 120.570 0.039 0.000 2.534 316 I HA 0.287 nan 4.170 nan 0.000 0.288 316 I C -2.035 174.060 176.117 -0.038 0.000 1.077 316 I CA -1.657 59.656 61.300 0.022 0.000 1.051 316 I CB 3.398 41.445 38.000 0.078 0.000 1.234 316 I HN -0.375 7.881 8.210 0.077 0.000 0.425 317 I N 8.155 128.692 120.570 -0.054 0.000 2.436 317 I HA 0.807 nan 4.170 nan 0.000 0.289 317 I C -2.006 174.112 176.117 0.002 0.000 1.010 317 I CA -2.683 58.568 61.300 -0.082 0.000 1.098 317 I CB 1.078 38.982 38.000 -0.160 0.000 1.266 317 I HN 0.256 8.439 8.210 -0.045 0.000 0.434 318 L N 2.572 123.851 121.223 0.093 0.000 2.445 318 L HA 0.927 nan 4.340 nan 0.000 0.262 318 L C -1.942 175.021 176.870 0.154 0.000 0.974 318 L CA -1.437 53.477 54.840 0.124 0.000 0.822 318 L CB 2.800 44.963 42.059 0.173 0.000 1.339 318 L HN 0.812 9.116 8.230 0.123 0.000 0.409 319 G N -0.952 107.912 108.800 0.107 0.000 2.341 319 G HA2 0.271 nan 3.960 nan 0.000 0.299 319 G HA3 0.271 nan 3.960 nan 0.000 0.299 319 G C -2.356 172.595 174.900 0.084 0.000 1.274 319 G CA 0.737 45.910 45.100 0.121 0.000 0.853 319 G HN 0.543 8.877 8.290 0.073 0.000 0.493 320 S N -0.237 115.521 115.700 0.097 0.000 2.558 320 S HA 0.195 nan 4.470 nan 0.000 0.288 320 S C -0.340 174.301 174.600 0.069 0.000 1.318 320 S CA -1.014 57.233 58.200 0.078 0.000 1.056 320 S CB -0.986 62.273 63.200 0.098 0.000 0.853 320 S HN -0.258 8.127 8.310 0.125 0.000 0.505 321 P HA -0.270 nan 4.420 nan 0.000 0.213 321 P C 1.464 178.787 177.300 0.038 0.000 1.170 321 P CA 2.905 66.026 63.100 0.034 0.000 0.902 321 P CB 0.216 31.931 31.700 0.025 0.000 0.789 322 E N -3.145 117.087 120.200 0.053 0.000 2.409 322 E HA -0.274 nan 4.350 nan 0.000 0.198 322 E C 2.641 179.286 176.600 0.074 0.000 1.024 322 E CA 2.535 58.969 56.400 0.057 0.000 0.861 322 E CB -0.473 29.266 29.700 0.065 0.000 0.788 322 E HN -0.237 8.158 8.360 0.058 0.000 0.521 323 D N 0.414 120.872 120.400 0.096 0.000 2.201 323 D HA -0.062 nan 4.640 nan 0.000 0.209 323 D C 2.043 178.350 176.300 0.011 0.000 0.961 323 D CA 3.504 57.575 54.000 0.119 0.000 0.861 323 D CB 0.455 41.379 40.800 0.207 0.000 0.997 323 D HN -0.671 7.716 8.370 0.099 0.042 0.486 324 V N 0.793 120.702 119.914 -0.010 0.000 2.295 324 V HA -0.429 nan 4.120 nan 0.000 0.246 324 V C 2.221 178.252 176.094 -0.105 0.000 1.049 324 V CA 4.817 67.065 62.300 -0.086 0.000 1.024 324 V CB -0.982 30.813 31.823 -0.047 0.000 0.648 324 V HN -0.338 7.870 8.190 0.030 0.000 0.447 325 T N 1.198 115.725 114.554 -0.045 0.000 2.607 325 T HA -0.444 nan 4.350 nan 0.000 0.267 325 T C 1.372 176.051 174.700 -0.034 0.000 1.049 325 T CA 5.317 67.399 62.100 -0.031 0.000 1.162 325 T CB -0.526 68.341 68.868 -0.001 0.000 0.863 325 T HN 0.090 8.319 8.240 -0.019 0.000 0.424 326 E N 1.252 121.445 120.200 -0.011 0.000 2.187 326 E HA -0.357 nan 4.350 nan 0.000 0.199 326 E C 2.257 178.838 176.600 -0.032 0.000 1.004 326 E CA 3.126 59.537 56.400 0.019 0.000 0.813 326 E CB -0.147 29.605 29.700 0.087 0.000 0.736 326 E HN -0.642 7.662 8.360 0.009 0.062 0.468 327 L N -0.073 121.010 121.223 -0.233 0.000 2.095 327 L HA -0.167 nan 4.340 nan 0.000 0.204 327 L C 1.633 178.443 176.870 -0.100 0.000 1.080 327 L CA 2.757 57.363 54.840 -0.390 0.000 0.759 327 L CB -0.113 41.434 42.059 -0.854 0.000 0.914 327 L HN -0.271 7.793 8.230 -0.256 0.013 0.439 328 L N -0.861 120.300 121.223 -0.104 0.000 2.046 328 L HA -0.484 nan 4.340 nan 0.000 0.208 328 L C 2.201 179.113 176.870 0.069 0.000 1.077 328 L CA 3.504 58.335 54.840 -0.016 0.000 0.747 328 L CB -0.480 41.547 42.059 -0.053 0.000 0.896 328 L HN 0.143 8.206 8.230 -0.146 0.080 0.432 329 E N -1.775 118.449 120.200 0.040 0.000 2.153 329 E HA -0.320 nan 4.350 nan 0.000 0.194 329 E C 2.709 179.351 176.600 0.070 0.000 0.988 329 E CA 2.787 59.215 56.400 0.045 0.000 0.811 329 E CB -0.678 29.040 29.700 0.029 0.000 0.746 329 E HN -0.221 8.146 8.360 0.012 0.000 0.466 330 I N 0.290 120.924 120.570 0.106 0.000 2.179 330 I HA -0.513 nan 4.170 nan 0.000 0.242 330 I C 1.989 178.220 176.117 0.190 0.000 1.088 330 I CA 3.980 65.376 61.300 0.159 0.000 1.357 330 I CB -0.173 37.949 38.000 0.202 0.000 1.051 330 I HN -0.831 7.352 8.210 0.089 0.080 0.409 331 Y N -0.725 119.604 120.300 0.048 0.000 2.333 331 Y HA -0.522 nan 4.550 nan 0.000 0.290 331 Y C 2.234 178.155 175.900 0.035 0.000 1.144 331 Y CA 4.237 62.367 58.100 0.051 0.000 1.228 331 Y CB -0.681 37.773 38.460 -0.010 0.000 0.985 331 Y HN -0.061 8.356 8.280 0.350 0.073 0.542 332 Q N -1.743 118.130 119.800 0.122 0.000 2.016 332 Q HA -0.372 nan 4.340 nan 0.000 0.200 332 Q C 2.515 178.505 176.000 -0.016 0.000 0.978 332 Q CA 2.964 58.796 55.803 0.049 0.000 0.833 332 Q CB -0.229 28.526 28.738 0.028 0.000 0.895 332 Q HN 0.115 8.341 8.270 0.131 0.122 0.427 333 K N -0.778 119.591 120.400 -0.052 0.000 2.059 333 K HA -0.348 nan 4.320 nan 0.000 0.212 333 K C 1.814 178.226 176.600 -0.312 0.000 1.050 333 K CA 2.763 58.949 56.287 -0.170 0.000 0.927 333 K CB -0.140 32.246 32.500 -0.191 0.000 0.714 333 K HN -0.604 7.640 8.250 -0.010 0.000 0.447 334 H N -3.894 115.120 119.070 -0.095 0.000 2.389 334 H HA -0.117 nan 4.556 nan 0.000 0.299 334 H C -0.425 174.817 175.328 -0.144 0.000 1.081 334 H CA 1.771 57.729 56.048 -0.151 0.000 1.345 334 H CB 1.139 30.732 29.762 -0.281 0.000 1.393 334 H HN -0.219 7.884 8.280 -0.074 0.132 0.520 335 A N 0.000 122.802 122.820 -0.029 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 335 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 335 A HN 0.000 8.129 8.150 -0.035 0.000 0.486