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 1fj6_1_A DATA FIRST_RESID 8 DATA SEQUENCE TNIVTLTRFV MEEGRKARGT GEMTQLLNSL CTAVKAISTA VRKAGIAHLW DATA SEQUENCE GIAGSTNVTG DQVKKLDVLS NDLVINVLKS SFATCVLVSE EDKNAIIVEP DATA SEQUENCE EKRGKYVVCF DPLDGSSNID CLVSIGTIFG IYRKNSTDEP SEKDALQPGR DATA SEQUENCE NLVAAGYALY GSATMLVLAM VNGVNCFMLD PAIGEFILVD RDVKIKKKGS DATA SEQUENCE IYSINEGYAK EFDPAITEYI QRKKFPPDNS APYGARYVGS MVADVHRTLV DATA SEQUENCE YGGIFMYPAN KKSPKGKLRL LYECNPMAYV MEKAGGLATT GKEAVLDIVP DATA SEQUENCE TDIHQRAPII LGSPEDVTEL LEIYQKHA 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.711 174.700 0.019 0.000 1.109 8 T CA 0.000 62.108 62.100 0.014 0.000 1.349 8 T CB 0.000 68.874 68.868 0.011 0.000 0.612 9 N N 2.420 121.134 118.700 0.024 0.000 2.818 9 N HA 0.300 5.020 4.740 -0.033 0.000 0.301 9 N C -0.252 175.283 175.510 0.041 0.000 1.821 9 N CA -0.161 52.907 53.050 0.031 0.000 0.930 9 N CB 0.088 38.593 38.487 0.030 0.000 1.263 9 N HN 0.502 nan 8.380 nan 0.000 0.487 10 I N 1.194 121.789 120.570 0.041 0.000 2.741 10 I HA -0.076 4.074 4.170 -0.033 0.000 0.288 10 I C 0.569 176.734 176.117 0.080 0.000 1.192 10 I CA 0.133 61.465 61.300 0.053 0.000 1.426 10 I CB 0.614 38.641 38.000 0.044 0.000 1.367 10 I HN -0.040 nan 8.210 nan 0.000 0.563 11 V N 6.240 126.215 119.914 0.102 0.000 2.154 11 V HA 0.064 4.165 4.120 -0.033 0.000 0.265 11 V C 0.821 177.041 176.094 0.210 0.000 1.293 11 V CA -0.510 61.886 62.300 0.159 0.000 1.205 11 V CB -0.093 31.827 31.823 0.161 0.000 1.306 11 V HN 0.917 nan 8.190 nan 0.000 0.479 12 T N 0.089 114.753 114.554 0.183 0.000 2.813 12 T HA 0.244 4.574 4.350 -0.033 0.000 0.297 12 T C 1.340 176.169 174.700 0.216 0.000 1.036 12 T CA -0.256 61.954 62.100 0.183 0.000 1.044 12 T CB 1.338 70.272 68.868 0.109 0.000 0.993 12 T HN 0.315 nan 8.240 nan 0.000 0.535 13 L N 0.797 122.051 121.223 0.053 0.000 2.083 13 L HA -0.084 4.236 4.340 -0.033 0.000 0.209 13 L C 2.621 179.433 176.870 -0.097 0.000 1.083 13 L CA 1.815 56.424 54.840 -0.384 0.000 0.752 13 L CB -0.993 40.531 42.059 -0.891 0.000 0.899 13 L HN 0.921 nan 8.230 nan 0.000 0.433 14 T N -0.292 114.243 114.554 -0.033 0.000 2.684 14 T HA -0.256 4.074 4.350 -0.033 0.000 0.267 14 T C 1.962 176.695 174.700 0.056 0.000 1.036 14 T CA 1.768 63.867 62.100 -0.001 0.000 1.148 14 T CB -0.266 68.605 68.868 0.005 0.000 0.863 14 T HN 0.375 nan 8.240 nan 0.000 0.436 15 R N -0.344 120.216 120.500 0.099 0.000 2.081 15 R HA -0.069 4.251 4.340 -0.033 0.000 0.235 15 R C 2.261 178.645 176.300 0.139 0.000 1.131 15 R CA 1.252 57.415 56.100 0.105 0.000 0.960 15 R CB -0.500 29.870 30.300 0.118 0.000 0.856 15 R HN 0.393 nan 8.270 nan 0.000 0.436 16 F N 0.838 120.836 119.950 0.080 0.000 2.069 16 F HA -0.229 4.279 4.527 -0.031 0.000 0.298 16 F C 2.144 177.989 175.800 0.075 0.000 1.113 16 F CA 1.677 59.753 58.000 0.127 0.000 1.214 16 F CB -0.362 38.823 39.000 0.309 0.000 0.978 16 F HN -0.204 nan 8.300 nan 0.000 0.474 17 V N 0.692 120.734 119.914 0.213 0.000 2.295 17 V HA -0.381 3.719 4.120 -0.033 0.000 0.246 17 V C 2.397 178.489 176.094 -0.003 0.000 1.049 17 V CA 2.364 64.717 62.300 0.088 0.000 1.024 17 V CB -0.662 31.183 31.823 0.036 0.000 0.648 17 V HN 0.379 nan 8.190 nan 0.000 0.447 18 M N -0.580 119.019 119.600 -0.001 0.000 2.108 18 M HA -0.222 4.238 4.480 -0.033 0.000 0.261 18 M C 2.265 178.539 176.300 -0.044 0.000 1.066 18 M CA 1.968 57.260 55.300 -0.013 0.000 1.107 18 M CB -0.588 32.011 32.600 -0.002 0.000 1.356 18 M HN 0.264 nan 8.290 nan 0.000 0.406 19 E N 0.657 120.811 120.200 -0.077 0.000 2.147 19 E HA -0.205 4.125 4.350 -0.033 0.000 0.199 19 E C 1.802 178.309 176.600 -0.156 0.000 1.005 19 E CA 1.444 57.766 56.400 -0.129 0.000 0.810 19 E CB 0.074 29.648 29.700 -0.211 0.000 0.736 19 E HN 0.409 nan 8.360 nan 0.000 0.460 20 E N -1.223 118.872 120.200 -0.175 0.000 2.038 20 E HA 0.041 4.371 4.350 -0.033 0.000 0.190 20 E C 2.137 178.705 176.600 -0.054 0.000 0.967 20 E CA 1.018 57.340 56.400 -0.130 0.000 0.816 20 E CB -0.969 28.658 29.700 -0.122 0.000 0.784 20 E HN 0.332 nan 8.360 nan 0.000 0.456 21 G N 1.757 110.540 108.800 -0.027 0.000 2.615 21 G HA2 -0.284 3.657 3.960 -0.033 0.000 0.213 21 G HA3 -0.284 3.657 3.960 -0.033 0.000 0.213 21 G C 1.623 176.521 174.900 -0.003 0.000 1.135 21 G CA 0.610 45.710 45.100 0.000 0.000 0.772 21 G HN 0.050 nan 8.290 nan 0.000 0.542 22 R N 0.845 121.334 120.500 -0.018 0.000 2.070 22 R HA -0.018 4.302 4.340 -0.033 0.000 0.233 22 R C 2.457 178.752 176.300 -0.008 0.000 1.137 22 R CA 1.747 57.839 56.100 -0.014 0.000 0.945 22 R CB -0.466 29.819 30.300 -0.025 0.000 0.845 22 R HN 0.351 nan 8.270 nan 0.000 0.430 23 K N -0.348 120.045 120.400 -0.012 0.000 2.020 23 K HA -0.137 4.163 4.320 -0.033 0.000 0.212 23 K C 2.105 178.706 176.600 0.003 0.000 1.050 23 K CA 1.873 58.156 56.287 -0.006 0.000 0.929 23 K CB -0.415 32.080 32.500 -0.008 0.000 0.714 23 K HN 0.283 nan 8.250 nan 0.000 0.443 24 A N 0.980 123.805 122.820 0.008 0.000 1.940 24 A HA -0.157 4.143 4.320 -0.033 0.000 0.219 24 A C 0.451 178.044 177.584 0.016 0.000 1.176 24 A CA 1.078 53.125 52.037 0.017 0.000 0.631 24 A CB -0.238 18.778 19.000 0.028 0.000 0.814 24 A HN 0.314 nan 8.150 nan 0.000 0.446 25 R N -1.146 119.362 120.500 0.013 0.000 3.201 25 R HA -0.143 4.178 4.340 -0.033 0.000 0.254 25 R C 0.514 176.824 176.300 0.017 0.000 0.978 25 R CA 0.687 56.795 56.100 0.012 0.000 0.661 25 R CB -2.522 27.782 30.300 0.008 0.000 1.170 25 R HN 0.743 nan 8.270 nan 0.000 0.430 26 G N -0.361 108.455 108.800 0.027 0.000 2.510 26 G HA2 0.254 4.195 3.960 -0.033 0.000 0.280 26 G HA3 0.254 4.195 3.960 -0.033 0.000 0.280 26 G C 1.240 176.159 174.900 0.031 0.000 1.386 26 G CA 0.207 45.327 45.100 0.033 0.000 1.047 26 G HN 0.251 nan 8.290 nan 0.000 0.527 27 T N -3.567 111.008 114.554 0.035 0.000 2.962 27 T HA 0.205 4.535 4.350 -0.033 0.000 0.270 27 T C 1.941 176.667 174.700 0.044 0.000 1.088 27 T CA 1.368 63.487 62.100 0.031 0.000 1.127 27 T CB -0.285 68.599 68.868 0.027 0.000 0.883 27 T HN 2.177 nan 8.240 nan 0.000 0.493 28 G N 2.032 110.870 108.800 0.064 0.000 2.159 28 G HA2 -0.322 3.619 3.960 -0.033 0.000 0.256 28 G HA3 -0.322 3.619 3.960 -0.033 0.000 0.256 28 G C 0.593 175.540 174.900 0.078 0.000 0.977 28 G CA 0.476 45.612 45.100 0.060 0.000 0.652 28 G HN 0.776 nan 8.290 nan 0.000 0.531 29 E N -0.711 119.564 120.200 0.126 0.000 2.472 29 E HA 0.060 4.391 4.350 -0.033 0.000 0.200 29 E C 2.144 178.832 176.600 0.148 0.000 1.046 29 E CA 1.163 57.655 56.400 0.155 0.000 0.871 29 E CB -0.136 29.680 29.700 0.194 0.000 0.806 29 E HN 0.595 nan 8.360 nan 0.000 0.533 30 M N 1.606 121.280 119.600 0.124 0.000 2.160 30 M HA -0.027 4.433 4.480 -0.033 0.000 0.264 30 M C 1.944 178.188 176.300 -0.092 0.000 1.073 30 M CA 1.833 57.084 55.300 -0.082 0.000 1.142 30 M CB -0.453 32.104 32.600 -0.071 0.000 1.358 30 M HN -0.048 nan 8.290 nan 0.000 0.422 31 T N 0.749 115.283 114.554 -0.033 0.000 2.833 31 T HA -0.165 4.165 4.350 -0.033 0.000 0.269 31 T C 1.710 176.379 174.700 -0.052 0.000 1.054 31 T CA 1.773 63.847 62.100 -0.044 0.000 1.135 31 T CB -0.274 68.586 68.868 -0.014 0.000 0.869 31 T HN 0.575 nan 8.240 nan 0.000 0.466 32 Q N 0.172 119.959 119.800 -0.022 0.000 2.049 32 Q HA 0.034 4.354 4.340 -0.033 0.000 0.198 32 Q C 2.331 178.294 176.000 -0.062 0.000 0.971 32 Q CA 0.750 56.545 55.803 -0.014 0.000 0.833 32 Q CB -0.388 28.375 28.738 0.042 0.000 0.896 32 Q HN 0.290 nan 8.270 nan 0.000 0.434 33 L N 1.232 122.405 121.223 -0.082 0.000 1.971 33 L HA -0.203 4.117 4.340 -0.033 0.000 0.215 33 L C 1.968 178.702 176.870 -0.226 0.000 1.072 33 L CA 1.815 56.562 54.840 -0.154 0.000 0.758 33 L CB -0.824 41.102 42.059 -0.221 0.000 0.889 33 L HN 0.235 nan 8.230 nan 0.000 0.433 34 L N -0.521 120.559 121.223 -0.239 0.000 2.083 34 L HA -0.209 4.111 4.340 -0.033 0.000 0.209 34 L C 2.365 179.086 176.870 -0.247 0.000 1.083 34 L CA 1.102 55.766 54.840 -0.293 0.000 0.752 34 L CB -0.794 41.107 42.059 -0.263 0.000 0.899 34 L HN 0.384 nan 8.230 nan 0.000 0.433 35 N N 0.083 118.685 118.700 -0.163 0.000 2.043 35 N HA -0.178 4.543 4.740 -0.033 0.000 0.193 35 N C 2.120 177.561 175.510 -0.115 0.000 1.037 35 N CA 1.892 54.875 53.050 -0.112 0.000 0.851 35 N CB -0.451 37.998 38.487 -0.063 0.000 1.027 35 N HN 0.355 nan 8.380 nan 0.000 0.422 36 S N 0.163 115.787 115.700 -0.126 0.000 2.419 36 S HA -0.065 4.386 4.470 -0.033 0.000 0.233 36 S C 1.924 176.416 174.600 -0.179 0.000 1.016 36 S CA 0.528 58.649 58.200 -0.131 0.000 0.974 36 S CB -0.445 62.676 63.200 -0.132 0.000 0.786 36 S HN 0.202 nan 8.310 nan 0.000 0.492 37 L N 1.381 122.452 121.223 -0.254 0.000 2.109 37 L HA 0.155 4.475 4.340 -0.033 0.000 0.207 37 L C 2.475 179.186 176.870 -0.264 0.000 1.086 37 L CA 1.091 55.727 54.840 -0.339 0.000 0.760 37 L CB -1.053 40.680 42.059 -0.543 0.000 0.910 37 L HN 0.447 nan 8.230 nan 0.000 0.437 38 C N -1.123 118.042 119.300 -0.225 0.000 2.440 38 C HA -0.124 4.316 4.460 -0.033 0.000 0.278 38 C C 2.628 177.663 174.990 0.073 0.000 1.295 38 C CA 1.331 60.291 59.018 -0.097 0.000 1.738 38 C CB -1.106 26.607 27.740 -0.046 0.000 1.987 38 C HN 0.588 nan 8.230 nan 0.000 0.492 39 T N 1.071 115.624 114.554 -0.002 0.000 2.708 39 T HA -0.120 4.210 4.350 -0.033 0.000 0.266 39 T C 2.140 176.839 174.700 -0.001 0.000 1.037 39 T CA 1.710 63.814 62.100 0.006 0.000 1.146 39 T CB -0.414 68.436 68.868 -0.030 0.000 0.865 39 T HN 0.628 nan 8.240 nan 0.000 0.435 40 A N 0.902 123.693 122.820 -0.047 0.000 1.902 40 A HA -0.056 4.244 4.320 -0.033 0.000 0.217 40 A C 2.559 180.151 177.584 0.014 0.000 1.181 40 A CA 1.332 53.338 52.037 -0.051 0.000 0.623 40 A CB -1.028 17.900 19.000 -0.120 0.000 0.818 40 A HN 0.357 nan 8.150 nan 0.000 0.443 41 V N 0.064 120.010 119.914 0.054 0.000 2.490 41 V HA -0.257 3.843 4.120 -0.033 0.000 0.250 41 V C 2.416 178.681 176.094 0.285 0.000 1.061 41 V CA 2.293 64.716 62.300 0.205 0.000 1.064 41 V CB -0.597 31.321 31.823 0.158 0.000 0.670 41 V HN 0.543 nan 8.190 nan 0.000 0.461 42 K N -0.000 120.526 120.400 0.211 0.000 2.103 42 K HA -0.013 4.287 4.320 -0.033 0.000 0.204 42 K C 2.264 178.888 176.600 0.039 0.000 1.052 42 K CA 1.266 57.629 56.287 0.127 0.000 0.945 42 K CB -0.274 32.265 32.500 0.064 0.000 0.722 42 K HN 0.471 nan 8.250 nan 0.000 0.443 43 A N 1.274 124.101 122.820 0.013 0.000 1.968 43 A HA -0.067 4.233 4.320 -0.033 0.000 0.217 43 A C 2.030 179.571 177.584 -0.072 0.000 1.169 43 A CA 0.965 52.983 52.037 -0.032 0.000 0.638 43 A CB -0.399 18.581 19.000 -0.034 0.000 0.812 43 A HN 0.128 nan 8.150 nan 0.000 0.446 44 I N -0.942 119.577 120.570 -0.085 0.000 2.202 44 I HA -0.190 3.960 4.170 -0.033 0.000 0.242 44 I C 2.823 178.710 176.117 -0.382 0.000 1.091 44 I CA 1.421 62.589 61.300 -0.219 0.000 1.368 44 I CB -0.358 37.512 38.000 -0.216 0.000 1.058 44 I HN 0.408 nan 8.210 nan 0.000 0.410 45 S N 0.394 115.911 115.700 -0.304 0.000 2.374 45 S HA -0.219 4.231 4.470 -0.033 0.000 0.227 45 S C 2.056 176.580 174.600 -0.126 0.000 1.037 45 S CA 2.447 60.527 58.200 -0.201 0.000 1.024 45 S CB -0.381 62.922 63.200 0.172 0.000 0.861 45 S HN 0.437 nan 8.310 nan 0.000 0.456 46 T N 1.728 116.229 114.554 -0.089 0.000 2.821 46 T HA 0.103 4.434 4.350 -0.033 0.000 0.267 46 T C 2.071 176.709 174.700 -0.104 0.000 1.046 46 T CA 1.201 63.254 62.100 -0.078 0.000 1.139 46 T CB -0.614 68.217 68.868 -0.062 0.000 0.871 46 T HN 0.534 nan 8.240 nan 0.000 0.454 47 A N 1.020 123.764 122.820 -0.126 0.000 1.898 47 A HA -0.000 4.300 4.320 -0.033 0.000 0.216 47 A C 2.564 180.059 177.584 -0.149 0.000 1.181 47 A CA 1.116 53.074 52.037 -0.131 0.000 0.620 47 A CB -0.944 17.982 19.000 -0.123 0.000 0.819 47 A HN 0.340 nan 8.150 nan 0.000 0.442 48 V N -0.034 119.773 119.914 -0.178 0.000 2.343 48 V HA -0.227 3.873 4.120 -0.033 0.000 0.247 48 V C 2.570 178.609 176.094 -0.092 0.000 1.051 48 V CA 2.173 64.387 62.300 -0.143 0.000 1.036 48 V CB -0.834 30.859 31.823 -0.218 0.000 0.654 48 V HN 0.423 nan 8.190 nan 0.000 0.451 49 R N 1.067 121.515 120.500 -0.087 0.000 2.303 49 R HA -0.108 4.212 4.340 -0.033 0.000 0.225 49 R C 1.622 177.871 176.300 -0.086 0.000 1.114 49 R CA 1.081 57.147 56.100 -0.057 0.000 1.007 49 R CB -0.343 29.929 30.300 -0.046 0.000 0.861 49 R HN 0.765 nan 8.270 nan 0.000 0.471 50 K N -2.608 117.712 120.400 -0.133 0.000 2.644 50 K HA 0.381 4.682 4.320 -0.033 0.000 0.198 50 K C 0.965 177.382 176.600 -0.305 0.000 1.113 50 K CA 0.384 56.557 56.287 -0.190 0.000 1.073 50 K CB 0.647 33.052 32.500 -0.157 0.000 0.811 50 K HN -0.053 nan 8.250 nan 0.000 0.508 51 A N 1.499 124.121 122.820 -0.330 0.000 1.917 51 A HA -0.090 4.210 4.320 -0.033 0.000 0.219 51 A C 2.178 179.139 177.584 -1.039 0.000 1.182 51 A CA 2.146 53.883 52.037 -0.501 0.000 0.633 51 A CB -1.048 17.755 19.000 -0.328 0.000 0.819 51 A HN 0.561 nan 8.150 nan 0.000 0.448 52 G N -0.199 107.756 108.800 -1.408 0.000 2.402 52 G HA2 -0.124 3.817 3.960 -0.033 0.000 0.216 52 G HA3 -0.124 3.817 3.960 -0.033 0.000 0.216 52 G C 1.496 175.763 174.900 -1.055 0.000 1.162 52 G CA 1.064 44.895 45.100 -2.115 0.000 0.777 52 G HN 0.498 nan 8.290 nan 0.000 0.539 53 I N 1.192 121.356 120.570 -0.678 0.000 2.439 53 I HA -0.028 4.122 4.170 -0.033 0.000 0.251 53 I C 2.992 178.774 176.117 -0.558 0.000 1.139 53 I CA 0.840 61.833 61.300 -0.513 0.000 1.438 53 I CB -0.017 37.802 38.000 -0.300 0.000 1.085 53 I HN 0.226 nan 8.210 nan 0.000 0.427 54 A N -1.113 121.425 122.820 -0.470 0.000 2.169 54 A HA -0.060 4.241 4.320 -0.033 0.000 0.212 54 A C 0.736 178.197 177.584 -0.205 0.000 1.153 54 A CA 0.313 52.178 52.037 -0.287 0.000 0.756 54 A CB -0.397 18.479 19.000 -0.208 0.000 0.813 54 A HN 0.577 nan 8.150 nan 0.000 0.471 55 H N -2.189 116.725 119.070 -0.261 0.000 2.931 55 H HA -0.122 4.416 4.556 -0.030 0.000 0.290 55 H C 0.437 175.694 175.328 -0.119 0.000 1.264 55 H CA 1.007 56.953 56.048 -0.169 0.000 1.140 55 H CB -1.900 27.812 29.762 -0.084 0.000 1.343 55 H HN 0.501 nan 8.280 nan 0.000 0.403 56 L N -1.375 119.768 121.223 -0.132 0.000 2.607 56 L HA 0.088 4.408 4.340 -0.033 0.000 0.228 56 L C 1.107 178.032 176.870 0.093 0.000 1.123 56 L CA 0.000 54.815 54.840 -0.041 0.000 0.890 56 L CB 0.071 42.071 42.059 -0.097 0.000 1.103 56 L HN 0.082 nan 8.230 nan 0.000 0.468 57 W N 1.166 122.482 121.300 0.026 0.000 2.161 57 W HA 0.525 5.169 4.660 -0.027 0.000 0.344 57 W C 0.922 177.459 176.519 0.030 0.000 1.262 57 W CA 0.224 57.582 57.345 0.022 0.000 1.270 57 W CB 0.298 29.770 29.460 0.021 0.000 1.126 57 W HN 0.102 nan 8.180 nan 0.000 0.598 58 G N 0.609 109.557 108.800 0.247 0.000 2.362 58 G HA2 -0.010 3.930 3.960 -0.033 0.000 0.517 58 G HA3 -0.010 3.930 3.960 -0.033 0.000 0.517 58 G C -1.298 173.657 174.900 0.092 0.000 1.256 58 G CA -0.557 44.625 45.100 0.138 0.000 1.027 58 G HN 0.827 nan 8.290 nan 0.000 0.491 59 I N -2.512 118.097 120.570 0.065 0.000 2.863 59 I HA 0.851 5.001 4.170 -0.033 0.000 0.311 59 I C 1.093 177.236 176.117 0.042 0.000 1.026 59 I CA -0.456 60.872 61.300 0.047 0.000 1.077 59 I CB 2.083 40.103 38.000 0.033 0.000 1.262 59 I HN 1.233 nan 8.210 nan 0.000 0.461 60 A N 2.852 125.692 122.820 0.033 0.000 2.195 60 A HA 0.489 4.789 4.320 -0.033 0.000 0.210 60 A C 1.431 179.027 177.584 0.019 0.000 1.165 60 A CA 0.327 52.379 52.037 0.026 0.000 0.806 60 A CB -0.729 18.284 19.000 0.022 0.000 0.847 60 A HN 1.845 nan 8.150 nan 0.000 0.482 61 G N 0.029 108.840 108.800 0.017 0.000 2.470 61 G HA2 0.174 4.114 3.960 -0.033 0.000 0.286 61 G HA3 0.174 4.114 3.960 -0.033 0.000 0.286 61 G C -0.039 174.866 174.900 0.008 0.000 1.115 61 G CA 0.630 45.737 45.100 0.013 0.000 1.122 61 G HN 2.004 nan 8.290 nan 0.000 0.522 62 S N -1.873 113.831 115.700 0.006 0.000 2.688 62 S HA 0.801 5.251 4.470 -0.033 0.000 0.269 62 S C -0.772 173.826 174.600 -0.003 0.000 1.060 62 S CA -0.128 58.073 58.200 0.001 0.000 0.844 62 S CB 1.878 65.078 63.200 -0.001 0.000 1.095 62 S HN 1.245 nan 8.310 nan 0.000 0.466 63 T N 2.474 117.022 114.554 -0.010 0.000 2.881 63 T HA 0.640 4.971 4.350 -0.033 0.000 0.290 63 T C -0.382 174.298 174.700 -0.034 0.000 1.000 63 T CA -0.783 61.307 62.100 -0.016 0.000 0.978 63 T CB 1.196 70.058 68.868 -0.012 0.000 0.997 63 T HN 0.872 nan 8.240 nan 0.000 0.443 64 N N 1.405 120.075 118.700 -0.049 0.000 2.379 64 N HA 0.165 4.885 4.740 -0.033 0.000 0.260 64 N C 1.726 177.169 175.510 -0.111 0.000 1.254 64 N CA -0.579 52.416 53.050 -0.092 0.000 0.958 64 N CB -0.009 38.409 38.487 -0.116 0.000 1.208 64 N HN 0.360 nan 8.380 nan 0.000 0.532 65 V N -3.094 116.704 119.914 -0.193 0.000 2.380 65 V HA -0.222 3.879 4.120 -0.033 0.000 0.251 65 V C 1.493 177.515 176.094 -0.120 0.000 1.063 65 V CA 2.210 64.402 62.300 -0.180 0.000 1.055 65 V CB -1.686 29.940 31.823 -0.328 0.000 0.657 65 V HN 0.741 nan 8.190 nan 0.000 0.455 66 T N 0.401 114.878 114.554 -0.128 0.000 3.163 66 T HA 0.319 4.649 4.350 -0.033 0.000 0.260 66 T C 1.537 176.222 174.700 -0.025 0.000 1.156 66 T CA 1.124 63.196 62.100 -0.047 0.000 1.072 66 T CB -0.295 68.565 68.868 -0.013 0.000 0.937 66 T HN 1.306 nan 8.240 nan 0.000 0.528 67 G N 1.811 110.591 108.800 -0.033 0.000 2.179 67 G HA2 -0.224 3.716 3.960 -0.033 0.000 0.260 67 G HA3 -0.224 3.716 3.960 -0.033 0.000 0.260 67 G C -0.237 174.661 174.900 -0.004 0.000 0.977 67 G CA -0.080 45.012 45.100 -0.014 0.000 0.641 67 G HN 0.472 nan 8.290 nan 0.000 0.533 68 D N 0.171 120.566 120.400 -0.008 0.000 2.399 68 D HA 0.407 5.027 4.640 -0.033 0.000 0.241 68 D C 0.754 177.056 176.300 0.003 0.000 1.133 68 D CA 0.238 54.241 54.000 0.005 0.000 0.890 68 D CB 0.746 41.550 40.800 0.006 0.000 1.201 68 D HN 0.333 nan 8.370 nan 0.000 0.432 69 Q N 1.571 121.379 119.800 0.013 0.000 2.423 69 Q HA 0.231 4.551 4.340 -0.033 0.000 0.235 69 Q C -1.096 174.912 176.000 0.015 0.000 1.100 69 Q CA -0.468 55.343 55.803 0.013 0.000 0.908 69 Q CB 0.276 29.024 28.738 0.018 0.000 1.312 69 Q HN 0.185 nan 8.270 nan 0.000 0.497 70 V N 5.551 125.470 119.914 0.008 0.000 2.584 70 V HA -0.070 4.030 4.120 -0.033 0.000 0.303 70 V C 0.562 176.670 176.094 0.024 0.000 1.035 70 V CA 0.420 62.727 62.300 0.011 0.000 1.172 70 V CB -0.164 31.661 31.823 0.003 0.000 0.896 70 V HN 0.644 nan 8.190 nan 0.000 0.486 71 K N 4.694 125.113 120.400 0.033 0.000 2.109 71 K HA 0.423 4.724 4.320 -0.033 0.000 0.243 71 K C 1.088 177.717 176.600 0.048 0.000 1.006 71 K CA -0.796 55.519 56.287 0.048 0.000 0.917 71 K CB 0.857 33.392 32.500 0.060 0.000 1.081 71 K HN 0.399 nan 8.250 nan 0.000 0.468 72 K N 0.743 121.181 120.400 0.062 0.000 2.097 72 K HA -0.019 4.282 4.320 -0.033 0.000 0.205 72 K C 1.904 178.527 176.600 0.040 0.000 1.050 72 K CA 1.091 57.409 56.287 0.052 0.000 0.938 72 K CB -0.081 32.458 32.500 0.065 0.000 0.718 72 K HN 0.342 nan 8.250 nan 0.000 0.442 73 L N 1.203 122.455 121.223 0.049 0.000 2.478 73 L HA -0.106 4.214 4.340 -0.033 0.000 0.223 73 L C 1.615 178.504 176.870 0.032 0.000 1.140 73 L CA 0.476 55.333 54.840 0.029 0.000 0.842 73 L CB -0.260 41.819 42.059 0.033 0.000 0.953 73 L HN 0.100 nan 8.230 nan 0.000 0.452 74 D N -0.207 120.218 120.400 0.041 0.000 2.103 74 D HA -0.110 4.511 4.640 -0.033 0.000 0.199 74 D C 2.319 178.643 176.300 0.041 0.000 0.978 74 D CA 1.088 55.114 54.000 0.043 0.000 0.829 74 D CB 0.029 40.849 40.800 0.033 0.000 0.981 74 D HN 0.097 nan 8.370 nan 0.000 0.464 75 V N 1.698 121.630 119.914 0.031 0.000 2.237 75 V HA -0.229 3.871 4.120 -0.033 0.000 0.245 75 V C 2.575 178.684 176.094 0.024 0.000 1.046 75 V CA 1.239 63.555 62.300 0.027 0.000 1.007 75 V CB -0.644 31.191 31.823 0.020 0.000 0.638 75 V HN 0.115 nan 8.190 nan 0.000 0.445 76 L N 1.392 122.623 121.223 0.013 0.000 1.990 76 L HA -0.200 4.120 4.340 -0.033 0.000 0.213 76 L C 2.720 179.591 176.870 0.001 0.000 1.072 76 L CA 2.757 57.597 54.840 -0.001 0.000 0.755 76 L CB -0.981 41.069 42.059 -0.016 0.000 0.889 76 L HN 0.543 nan 8.230 nan 0.000 0.432 77 S N -1.050 114.656 115.700 0.011 0.000 2.383 77 S HA -0.209 4.241 4.470 -0.033 0.000 0.227 77 S C 1.951 176.584 174.600 0.056 0.000 1.026 77 S CA 1.221 59.434 58.200 0.022 0.000 0.981 77 S CB -0.998 62.229 63.200 0.044 0.000 0.818 77 S HN 0.626 nan 8.310 nan 0.000 0.472 78 N N 2.238 120.993 118.700 0.092 0.000 2.084 78 N HA -0.112 4.608 4.740 -0.033 0.000 0.190 78 N C 1.207 176.781 175.510 0.107 0.000 1.030 78 N CA 1.960 55.110 53.050 0.166 0.000 0.849 78 N CB -0.556 38.007 38.487 0.127 0.000 1.012 78 N HN 0.364 nan 8.380 nan 0.000 0.423 79 D N 0.233 120.663 120.400 0.050 0.000 2.084 79 D HA -0.129 4.492 4.640 -0.033 0.000 0.194 79 D C 2.104 178.393 176.300 -0.018 0.000 0.990 79 D CA 0.743 54.754 54.000 0.018 0.000 0.826 79 D CB -0.602 40.202 40.800 0.007 0.000 0.971 79 D HN 0.256 nan 8.370 nan 0.000 0.453 80 L N 0.385 121.591 121.223 -0.030 0.000 1.978 80 L HA -0.242 4.078 4.340 -0.033 0.000 0.218 80 L C 2.568 179.373 176.870 -0.108 0.000 1.075 80 L CA 1.099 55.903 54.840 -0.059 0.000 0.767 80 L CB -0.479 41.549 42.059 -0.051 0.000 0.890 80 L HN -0.011 nan 8.230 nan 0.000 0.434 81 V N -0.204 119.620 119.914 -0.150 0.000 2.343 81 V HA -0.298 3.803 4.120 -0.033 0.000 0.247 81 V C 2.246 178.142 176.094 -0.330 0.000 1.051 81 V CA 1.921 64.024 62.300 -0.328 0.000 1.036 81 V CB -0.354 31.116 31.823 -0.588 0.000 0.654 81 V HN 0.327 nan 8.190 nan 0.000 0.451 82 I N 0.441 120.911 120.570 -0.166 0.000 2.179 82 I HA -0.232 3.919 4.170 -0.033 0.000 0.242 82 I C 2.434 178.504 176.117 -0.078 0.000 1.088 82 I CA 1.524 62.792 61.300 -0.052 0.000 1.357 82 I CB -0.535 37.512 38.000 0.079 0.000 1.051 82 I HN 0.363 nan 8.210 nan 0.000 0.409 83 N N 0.748 119.402 118.700 -0.077 0.000 2.084 83 N HA -0.152 4.568 4.740 -0.033 0.000 0.190 83 N C 2.010 177.447 175.510 -0.121 0.000 1.030 83 N CA 1.951 54.950 53.050 -0.085 0.000 0.849 83 N CB -0.727 37.719 38.487 -0.068 0.000 1.012 83 N HN 0.408 nan 8.380 nan 0.000 0.423 84 V N -0.395 119.437 119.914 -0.136 0.000 2.407 84 V HA -0.116 3.984 4.120 -0.033 0.000 0.248 84 V C 2.235 178.226 176.094 -0.172 0.000 1.055 84 V CA 1.305 63.515 62.300 -0.151 0.000 1.049 84 V CB -0.960 30.771 31.823 -0.152 0.000 0.662 84 V HN 0.135 nan 8.190 nan 0.000 0.455 85 L N -0.476 120.636 121.223 -0.185 0.000 2.093 85 L HA -0.092 4.228 4.340 -0.033 0.000 0.208 85 L C 2.910 179.697 176.870 -0.137 0.000 1.085 85 L CA 1.939 56.681 54.840 -0.164 0.000 0.755 85 L CB -0.596 41.362 42.059 -0.169 0.000 0.904 85 L HN 0.294 nan 8.230 nan 0.000 0.435 86 K N 0.017 120.335 120.400 -0.137 0.000 2.097 86 K HA -0.125 4.175 4.320 -0.033 0.000 0.205 86 K C 2.203 178.621 176.600 -0.303 0.000 1.050 86 K CA 1.674 57.868 56.287 -0.156 0.000 0.938 86 K CB -0.130 32.301 32.500 -0.116 0.000 0.718 86 K HN 0.319 nan 8.250 nan 0.000 0.442 87 S N 0.412 115.922 115.700 -0.316 0.000 2.561 87 S HA -0.056 4.394 4.470 -0.033 0.000 0.225 87 S C 1.774 176.059 174.600 -0.526 0.000 0.977 87 S CA 0.938 58.850 58.200 -0.480 0.000 0.926 87 S CB -0.107 62.928 63.200 -0.274 0.000 0.769 87 S HN 0.247 nan 8.310 nan 0.000 0.533 88 S N 0.510 116.024 115.700 -0.309 0.000 2.522 88 S HA 0.132 4.582 4.470 -0.033 0.000 0.227 88 S C 0.494 175.112 174.600 0.029 0.000 0.986 88 S CA -0.164 57.962 58.200 -0.124 0.000 0.929 88 S CB -1.193 61.960 63.200 -0.079 0.000 0.769 88 S HN 0.475 nan 8.310 nan 0.000 0.529 89 F N 0.349 120.302 119.950 0.005 0.000 3.067 89 F HA -0.235 4.272 4.527 -0.033 0.000 0.279 89 F C 1.083 176.903 175.800 0.034 0.000 0.945 89 F CA 0.324 58.333 58.000 0.015 0.000 0.948 89 F CB -1.795 37.210 39.000 0.009 0.000 0.898 89 F HN 0.461 nan 8.300 nan 0.000 0.746 90 A N -1.600 121.317 122.820 0.161 0.000 2.701 90 A HA 0.475 4.775 4.320 -0.033 0.000 0.241 90 A C 0.763 178.470 177.584 0.205 0.000 1.231 90 A CA 0.622 52.773 52.037 0.190 0.000 1.003 90 A CB 0.362 19.474 19.000 0.186 0.000 1.281 90 A HN 0.494 nan 8.150 nan 0.000 0.600 91 T N -3.282 111.349 114.554 0.127 0.000 2.907 91 T HA 0.489 4.820 4.350 -0.033 0.000 0.292 91 T C 0.653 175.408 174.700 0.090 0.000 1.043 91 T CA -0.008 62.169 62.100 0.128 0.000 1.003 91 T CB 1.461 70.381 68.868 0.088 0.000 1.084 91 T HN 0.765 nan 8.240 nan 0.000 0.483 92 C N 0.865 120.220 119.300 0.091 0.000 2.878 92 C HA 0.648 5.088 4.460 -0.033 0.000 0.490 92 C C 0.112 175.142 174.990 0.066 0.000 1.339 92 C CA -0.301 58.756 59.018 0.066 0.000 2.353 92 C CB -0.580 27.189 27.740 0.049 0.000 3.174 92 C HN 0.672 nan 8.230 nan 0.000 0.569 93 V N 2.504 122.469 119.914 0.085 0.000 2.588 93 V HA 0.588 4.688 4.120 -0.033 0.000 0.304 93 V C -0.798 175.368 176.094 0.120 0.000 1.042 93 V CA -0.174 62.176 62.300 0.084 0.000 0.877 93 V CB 1.735 33.598 31.823 0.067 0.000 0.996 93 V HN 0.413 nan 8.190 nan 0.000 0.425 94 L N 4.822 126.117 121.223 0.120 0.000 2.362 94 L HA 0.740 5.060 4.340 -0.033 0.000 0.275 94 L C -0.965 175.972 176.870 0.111 0.000 0.998 94 L CA -0.854 54.095 54.840 0.181 0.000 0.820 94 L CB 2.289 44.493 42.059 0.242 0.000 1.270 94 L HN 0.343 nan 8.230 nan 0.000 0.415 95 V N 1.710 121.669 119.914 0.075 0.000 2.444 95 V HA 0.483 4.583 4.120 -0.033 0.000 0.294 95 V C -0.249 175.578 176.094 -0.445 0.000 1.022 95 V CA -0.317 61.937 62.300 -0.076 0.000 0.850 95 V CB 1.862 33.699 31.823 0.023 0.000 0.992 95 V HN 0.806 nan 8.190 nan 0.000 0.426 96 S N 2.314 117.659 115.700 -0.592 0.000 2.536 96 S HA 0.365 4.815 4.470 -0.033 0.000 0.298 96 S C 0.915 175.093 174.600 -0.704 0.000 1.083 96 S CA -0.284 57.273 58.200 -1.072 0.000 0.995 96 S CB 1.933 64.549 63.200 -0.972 0.000 1.058 96 S HN 0.963 nan 8.310 nan 0.000 0.488 97 E N 2.002 121.550 120.200 -1.086 0.000 2.204 97 E HA -0.124 4.206 4.350 -0.033 0.000 0.195 97 E C 0.519 176.930 176.600 -0.315 0.000 0.990 97 E CA 1.231 57.133 56.400 -0.830 0.000 0.821 97 E CB 0.006 29.241 29.700 -0.776 0.000 0.750 97 E HN 0.611 nan 8.360 nan 0.000 0.477 98 E N 0.875 120.912 120.200 -0.271 0.000 2.489 98 E HA 0.061 4.391 4.350 -0.033 0.000 0.193 98 E C -0.481 176.065 176.600 -0.089 0.000 1.057 98 E CA 0.284 56.600 56.400 -0.140 0.000 0.866 98 E CB 0.254 29.906 29.700 -0.079 0.000 0.916 98 E HN 0.297 nan 8.360 nan 0.000 0.500 99 D N 0.593 120.952 120.400 -0.068 0.000 2.391 99 D HA 0.088 4.708 4.640 -0.033 0.000 0.245 99 D C 0.932 177.308 176.300 0.126 0.000 1.069 99 D CA -0.305 53.700 54.000 0.008 0.000 0.831 99 D CB 2.290 43.089 40.800 -0.001 0.000 1.204 99 D HN -0.157 nan 8.370 nan 0.000 0.503 100 K N 2.110 122.562 120.400 0.088 0.000 2.020 100 K HA -0.188 4.112 4.320 -0.033 0.000 0.212 100 K C 0.138 176.876 176.600 0.231 0.000 1.050 100 K CA 1.427 57.801 56.287 0.145 0.000 0.929 100 K CB 0.217 32.752 32.500 0.058 0.000 0.714 100 K HN 0.318 nan 8.250 nan 0.000 0.443 101 N N -1.412 117.357 118.700 0.115 0.000 2.457 101 N HA 0.383 5.103 4.740 -0.033 0.000 0.290 101 N C -1.609 173.919 175.510 0.031 0.000 1.232 101 N CA -0.451 52.637 53.050 0.064 0.000 0.852 101 N CB 1.621 40.132 38.487 0.041 0.000 1.313 101 N HN 0.234 nan 8.380 nan 0.000 0.522 102 A N 0.730 123.553 122.820 0.004 0.000 2.477 102 A HA 0.239 4.539 4.320 -0.033 0.000 0.246 102 A C -0.238 177.361 177.584 0.024 0.000 1.078 102 A CA -0.028 52.012 52.037 0.004 0.000 0.770 102 A CB -0.283 18.716 19.000 -0.001 0.000 1.011 102 A HN 0.499 nan 8.150 nan 0.000 0.494 103 I N 3.502 124.095 120.570 0.039 0.000 2.337 103 I HA 0.169 4.319 4.170 -0.033 0.000 0.291 103 I C -0.307 175.840 176.117 0.049 0.000 1.046 103 I CA -0.288 61.041 61.300 0.048 0.000 1.324 103 I CB 0.420 38.463 38.000 0.072 0.000 1.409 103 I HN 0.354 nan 8.210 nan 0.000 0.494 104 I N 7.159 127.751 120.570 0.037 0.000 2.353 104 I HA 0.180 4.330 4.170 -0.033 0.000 0.293 104 I C 0.341 176.478 176.117 0.034 0.000 0.992 104 I CA -0.442 60.880 61.300 0.035 0.000 1.268 104 I CB 1.398 39.414 38.000 0.027 0.000 1.387 104 I HN 0.143 nan 8.210 nan 0.000 0.478 105 V N 6.719 126.655 119.914 0.037 0.000 2.555 105 V HA 0.103 4.204 4.120 -0.033 0.000 0.286 105 V C 0.512 176.623 176.094 0.029 0.000 1.044 105 V CA -0.828 61.490 62.300 0.029 0.000 1.026 105 V CB 0.398 32.240 31.823 0.032 0.000 0.981 105 V HN 0.771 nan 8.190 nan 0.000 0.480 106 E N 6.463 126.678 120.200 0.024 0.000 2.452 106 E HA -0.031 4.299 4.350 -0.033 0.000 0.261 106 E C -2.108 174.518 176.600 0.044 0.000 0.987 106 E CA -1.438 54.979 56.400 0.029 0.000 0.926 106 E CB 0.129 29.844 29.700 0.025 0.000 0.934 106 E HN 0.336 nan 8.360 nan 0.000 0.452 107 P HA -0.258 nan 4.420 nan 0.000 0.219 107 P C 0.710 178.053 177.300 0.071 0.000 1.158 107 P CA 2.116 65.245 63.100 0.048 0.000 0.895 107 P CB 0.151 31.871 31.700 0.034 0.000 0.792 108 E N -0.400 119.848 120.200 0.081 0.000 2.209 108 E HA -0.172 4.159 4.350 -0.033 0.000 0.196 108 E C 1.156 177.897 176.600 0.235 0.000 0.993 108 E CA 1.261 57.734 56.400 0.121 0.000 0.819 108 E CB -0.644 29.125 29.700 0.115 0.000 0.745 108 E HN 0.455 nan 8.360 nan 0.000 0.477 109 K N 0.321 120.847 120.400 0.210 0.000 2.438 109 K HA 0.255 4.556 4.320 -0.033 0.000 0.205 109 K C 0.029 176.749 176.600 0.199 0.000 1.033 109 K CA -0.316 56.146 56.287 0.291 0.000 1.089 109 K CB 0.825 33.296 32.500 -0.049 0.000 0.857 109 K HN -0.076 nan 8.250 nan 0.000 0.522 110 R N 1.296 121.884 120.500 0.146 0.000 2.643 110 R HA 0.194 4.514 4.340 -0.033 0.000 0.270 110 R C 0.473 176.841 176.300 0.113 0.000 1.061 110 R CA 0.167 56.328 56.100 0.101 0.000 1.107 110 R CB 0.695 31.034 30.300 0.066 0.000 0.999 110 R HN 0.207 nan 8.270 nan 0.000 0.460 111 G N 0.146 109.001 108.800 0.091 0.000 2.730 111 G HA2 0.253 4.194 3.960 -0.033 0.000 0.289 111 G HA3 0.253 4.194 3.960 -0.033 0.000 0.289 111 G C -0.332 174.580 174.900 0.020 0.000 1.341 111 G CA -0.810 44.339 45.100 0.082 0.000 0.932 111 G HN 0.627 nan 8.290 nan 0.000 0.481 112 K N -1.027 119.323 120.400 -0.082 0.000 2.458 112 K HA 0.215 4.515 4.320 -0.033 0.000 0.194 112 K C -0.773 175.656 176.600 -0.284 0.000 1.024 112 K CA 0.086 56.249 56.287 -0.207 0.000 1.108 112 K CB 0.009 32.320 32.500 -0.316 0.000 0.846 112 K HN 0.297 nan 8.250 nan 0.000 0.518 113 Y N 0.644 120.973 120.300 0.048 0.000 2.387 113 Y HA 0.346 4.877 4.550 -0.031 0.000 0.336 113 Y C -0.147 175.798 175.900 0.076 0.000 1.067 113 Y CA -1.373 56.762 58.100 0.058 0.000 1.114 113 Y CB 1.929 40.412 38.460 0.039 0.000 1.208 113 Y HN -0.288 nan 8.280 nan 0.000 0.458 114 V N 4.450 124.550 119.914 0.310 0.000 2.384 114 V HA 0.482 4.582 4.120 -0.033 0.000 0.287 114 V C -0.742 175.518 176.094 0.276 0.000 1.020 114 V CA -0.832 61.618 62.300 0.250 0.000 0.850 114 V CB 1.394 33.356 31.823 0.232 0.000 0.987 114 V HN 0.510 nan 8.190 nan 0.000 0.436 115 V N 4.019 124.078 119.914 0.241 0.000 2.448 115 V HA 0.436 4.536 4.120 -0.033 0.000 0.295 115 V C -0.203 176.096 176.094 0.341 0.000 1.025 115 V CA -0.505 61.948 62.300 0.254 0.000 0.859 115 V CB 1.739 33.676 31.823 0.190 0.000 0.988 115 V HN 0.938 nan 8.190 nan 0.000 0.431 116 C N 6.174 125.676 119.300 0.338 0.000 2.329 116 C HA 0.889 5.329 4.460 -0.033 0.000 0.329 116 C C -0.279 174.960 174.990 0.415 0.000 1.275 116 C CA -0.773 58.437 59.018 0.320 0.000 1.726 116 C CB -0.134 27.792 27.740 0.310 0.000 2.291 116 C HN 0.853 nan 8.230 nan 0.000 0.514 117 F N 0.406 120.466 119.950 0.184 0.000 2.631 117 F HA 0.643 5.151 4.527 -0.031 0.000 0.308 117 F C -1.042 174.760 175.800 0.002 0.000 1.097 117 F CA -1.168 56.924 58.000 0.153 0.000 0.952 117 F CB 1.042 40.119 39.000 0.127 0.000 1.307 117 F HN 0.348 nan 8.300 nan 0.000 0.450 118 D N 3.472 124.010 120.400 0.230 0.000 2.473 118 D HA 0.453 5.073 4.640 -0.033 0.000 0.226 118 D C -2.032 174.421 176.300 0.254 0.000 1.089 118 D CA -2.618 51.430 54.000 0.081 0.000 0.883 118 D CB 1.636 42.547 40.800 0.184 0.000 1.029 118 D HN 0.202 nan 8.370 nan 0.000 0.517 119 P HA -0.109 nan 4.420 nan 0.000 0.216 119 P C -0.146 177.289 177.300 0.225 0.000 1.154 119 P CA 0.787 64.085 63.100 0.330 0.000 0.865 119 P CB 0.283 32.145 31.700 0.270 0.000 0.789 120 L N -1.132 120.191 121.223 0.167 0.000 2.482 120 L HA 0.425 4.746 4.340 -0.033 0.000 0.269 120 L C -1.318 175.629 176.870 0.128 0.000 0.967 120 L CA -0.772 54.166 54.840 0.163 0.000 0.851 120 L CB 1.863 43.993 42.059 0.118 0.000 1.242 120 L HN -0.313 nan 8.230 nan 0.000 0.404 121 D N 3.230 123.712 120.400 0.136 0.000 2.192 121 D HA 0.690 5.310 4.640 -0.033 0.000 0.246 121 D C 0.694 177.036 176.300 0.071 0.000 1.042 121 D CA 0.737 54.789 54.000 0.087 0.000 0.847 121 D CB 1.584 42.419 40.800 0.058 0.000 1.186 121 D HN 0.874 nan 8.370 nan 0.000 0.461 122 G N 2.239 111.070 108.800 0.052 0.000 2.167 122 G HA2 -0.276 3.664 3.960 -0.033 0.000 0.194 122 G HA3 -0.276 3.664 3.960 -0.033 0.000 0.194 122 G C 1.129 176.061 174.900 0.054 0.000 1.027 122 G CA 0.400 45.525 45.100 0.041 0.000 0.717 122 G HN 0.514 nan 8.290 nan 0.000 0.501 123 S N 0.294 116.030 115.700 0.060 0.000 2.399 123 S HA -0.271 4.180 4.470 -0.033 0.000 0.235 123 S C 2.805 177.432 174.600 0.047 0.000 1.063 123 S CA 3.000 61.234 58.200 0.057 0.000 1.070 123 S CB -0.255 62.977 63.200 0.054 0.000 0.904 123 S HN 1.863 nan 8.310 nan 0.000 0.456 124 S N 0.721 116.451 115.700 0.049 0.000 2.474 124 S HA 0.046 4.497 4.470 -0.033 0.000 0.235 124 S C 1.234 175.846 174.600 0.018 0.000 0.997 124 S CA 0.869 59.092 58.200 0.038 0.000 0.949 124 S CB -0.320 62.917 63.200 0.063 0.000 0.766 124 S HN 0.549 nan 8.310 nan 0.000 0.517 125 N N 0.716 119.430 118.700 0.023 0.000 2.235 125 N HA 0.373 5.093 4.740 -0.033 0.000 0.209 125 N C 1.053 176.577 175.510 0.023 0.000 1.122 125 N CA 0.061 53.119 53.050 0.014 0.000 0.845 125 N CB 0.096 38.591 38.487 0.014 0.000 1.004 125 N HN 0.492 nan 8.380 nan 0.000 0.499 126 I N 0.406 120.995 120.570 0.032 0.000 2.202 126 I HA -0.186 3.964 4.170 -0.033 0.000 0.242 126 I C 0.961 177.101 176.117 0.037 0.000 1.091 126 I CA 1.268 62.612 61.300 0.074 0.000 1.368 126 I CB -0.034 38.028 38.000 0.104 0.000 1.058 126 I HN -0.124 nan 8.210 nan 0.000 0.410 127 D N 0.289 120.604 120.400 -0.142 0.000 2.347 127 D HA -0.072 4.548 4.640 -0.033 0.000 0.215 127 D C 1.443 177.529 176.300 -0.358 0.000 0.976 127 D CA 0.676 54.386 54.000 -0.484 0.000 0.884 127 D CB -0.104 40.375 40.800 -0.535 0.000 0.915 127 D HN 0.502 nan 8.370 nan 0.000 0.526 128 C N -0.931 118.281 119.300 -0.145 0.000 2.760 128 C HA 0.479 4.919 4.460 -0.033 0.000 0.293 128 C C 0.780 175.765 174.990 -0.008 0.000 1.383 128 C CA -0.827 58.138 59.018 -0.089 0.000 1.771 128 C CB -1.266 26.434 27.740 -0.067 0.000 2.353 128 C HN 0.117 nan 8.230 nan 0.000 0.578 129 L N 0.059 121.307 121.223 0.042 0.000 4.137 129 L HA -0.171 4.149 4.340 -0.033 0.000 0.421 129 L C 0.522 177.428 176.870 0.061 0.000 1.162 129 L CA 0.645 55.537 54.840 0.087 0.000 0.978 129 L CB -2.217 39.901 42.059 0.099 0.000 1.957 129 L HN 0.522 nan 8.230 nan 0.000 0.978 130 V N -0.551 119.387 119.914 0.041 0.000 2.732 130 V HA 0.266 4.367 4.120 -0.033 0.000 0.297 130 V C 1.345 177.464 176.094 0.042 0.000 1.060 130 V CA -0.296 62.021 62.300 0.029 0.000 1.038 130 V CB 1.621 33.449 31.823 0.009 0.000 1.003 130 V HN 0.356 nan 8.190 nan 0.000 0.481 131 S N 4.947 120.665 115.700 0.030 0.000 2.642 131 S HA 0.145 4.595 4.470 -0.033 0.000 0.308 131 S C -0.088 174.540 174.600 0.046 0.000 1.255 131 S CA 0.355 58.578 58.200 0.038 0.000 1.057 131 S CB -0.434 62.762 63.200 -0.007 0.000 0.785 131 S HN 0.600 nan 8.310 nan 0.000 0.500 132 I N -0.936 119.703 120.570 0.115 0.000 3.264 132 I HA 1.042 5.192 4.170 -0.033 0.000 0.315 132 I C 0.226 176.473 176.117 0.217 0.000 1.154 132 I CA -1.146 60.244 61.300 0.150 0.000 0.962 132 I CB 2.027 40.141 38.000 0.189 0.000 1.265 132 I HN 0.668 nan 8.210 nan 0.000 0.463 133 G N 0.411 109.341 108.800 0.216 0.000 2.578 133 G HA2 0.613 4.553 3.960 -0.033 0.000 0.302 133 G HA3 0.613 4.553 3.960 -0.033 0.000 0.302 133 G C -1.687 173.346 174.900 0.222 0.000 1.243 133 G CA -0.459 44.672 45.100 0.052 0.000 0.843 133 G HN 0.687 nan 8.290 nan 0.000 0.486 134 T N 0.666 115.292 114.554 0.121 0.000 2.928 134 T HA 0.604 4.934 4.350 -0.033 0.000 0.296 134 T C -0.629 174.231 174.700 0.267 0.000 1.000 134 T CA -0.118 62.127 62.100 0.241 0.000 0.989 134 T CB 1.200 70.239 68.868 0.284 0.000 1.005 134 T HN 0.487 nan 8.240 nan 0.000 0.442 135 I N 4.224 124.957 120.570 0.272 0.000 2.493 135 I HA 0.752 4.902 4.170 -0.033 0.000 0.298 135 I C -0.749 175.563 176.117 0.325 0.000 0.998 135 I CA -1.130 60.299 61.300 0.215 0.000 1.137 135 I CB 1.434 39.510 38.000 0.126 0.000 1.310 135 I HN 0.640 nan 8.210 nan 0.000 0.445 136 F N 2.376 122.413 119.950 0.146 0.000 2.645 136 F HA 0.954 5.461 4.527 -0.034 0.000 0.310 136 F C -0.418 175.402 175.800 0.035 0.000 1.102 136 F CA -1.010 57.065 58.000 0.126 0.000 0.952 136 F CB 1.594 40.630 39.000 0.060 0.000 1.326 136 F HN 0.448 nan 8.300 nan 0.000 0.456 137 G N 1.587 110.480 108.800 0.155 0.000 2.701 137 G HA2 0.674 4.615 3.960 -0.033 0.000 0.300 137 G HA3 0.674 4.615 3.960 -0.033 0.000 0.300 137 G C -1.961 172.879 174.900 -0.100 0.000 1.410 137 G CA -0.937 44.092 45.100 -0.119 0.000 1.014 137 G HN 0.794 nan 8.290 nan 0.000 0.509 138 I N 1.660 122.069 120.570 -0.269 0.000 2.410 138 I HA 0.351 4.501 4.170 -0.033 0.000 0.286 138 I C -1.093 174.877 176.117 -0.244 0.000 1.009 138 I CA -0.769 60.431 61.300 -0.167 0.000 1.111 138 I CB 1.633 39.546 38.000 -0.146 0.000 1.262 138 I HN 0.347 nan 8.210 nan 0.000 0.443 139 Y N 4.233 124.602 120.300 0.114 0.000 2.487 139 Y HA 0.549 5.080 4.550 -0.032 0.000 0.337 139 Y C 0.287 176.324 175.900 0.228 0.000 1.076 139 Y CA -0.820 57.352 58.100 0.119 0.000 1.115 139 Y CB 1.519 40.017 38.460 0.065 0.000 1.235 139 Y HN 0.459 nan 8.280 nan 0.000 0.468 140 R N 2.416 123.116 120.500 0.334 0.000 2.229 140 R HA 0.256 4.576 4.340 -0.033 0.000 0.328 140 R C -0.476 175.861 176.300 0.061 0.000 1.009 140 R CA -0.816 55.357 56.100 0.122 0.000 0.864 140 R CB 0.561 30.887 30.300 0.043 0.000 1.085 140 R HN 0.653 nan 8.270 nan 0.000 0.453 141 K N 3.856 124.257 120.400 0.001 0.000 2.367 141 K HA -0.094 4.207 4.320 -0.033 0.000 0.275 141 K C -0.127 176.463 176.600 -0.016 0.000 1.125 141 K CA 0.216 56.502 56.287 -0.002 0.000 1.133 141 K CB 0.237 32.726 32.500 -0.018 0.000 0.875 141 K HN 0.631 nan 8.250 nan 0.000 0.467 142 N N 2.699 121.396 118.700 -0.006 0.000 3.052 142 N HA -0.009 4.711 4.740 -0.033 0.000 0.302 142 N C -1.172 174.330 175.510 -0.015 0.000 1.332 142 N CA -0.264 52.781 53.050 -0.009 0.000 1.129 142 N CB 0.126 38.611 38.487 -0.004 0.000 1.436 142 N HN 0.496 nan 8.380 nan 0.000 0.536 143 S N -1.838 113.851 115.700 -0.017 0.000 2.669 143 S HA 0.421 4.872 4.470 -0.033 0.000 0.266 143 S C -0.092 174.498 174.600 -0.016 0.000 1.149 143 S CA -0.436 57.755 58.200 -0.016 0.000 0.842 143 S CB 0.667 63.857 63.200 -0.016 0.000 1.160 143 S HN 0.099 nan 8.310 nan 0.000 0.487 144 T N -1.234 113.313 114.554 -0.013 0.000 3.058 144 T HA 0.322 4.653 4.350 -0.033 0.000 0.278 144 T C 0.088 174.783 174.700 -0.009 0.000 0.974 144 T CA -0.074 62.019 62.100 -0.012 0.000 0.893 144 T CB -0.157 68.705 68.868 -0.011 0.000 1.138 144 T HN 0.682 nan 8.240 nan 0.000 0.529 145 D N 2.297 122.692 120.400 -0.009 0.000 2.364 145 D HA -0.022 4.598 4.640 -0.033 0.000 0.236 145 D C 0.189 176.487 176.300 -0.004 0.000 1.221 145 D CA 0.272 54.268 54.000 -0.007 0.000 0.891 145 D CB 0.661 41.456 40.800 -0.008 0.000 1.190 145 D HN 0.050 nan 8.370 nan 0.000 0.449 146 E N 1.581 121.780 120.200 -0.002 0.000 2.376 146 E HA 0.091 4.421 4.350 -0.033 0.000 0.266 146 E C -1.918 174.684 176.600 0.003 0.000 1.009 146 E CA -1.245 55.156 56.400 0.002 0.000 0.902 146 E CB 0.695 30.396 29.700 0.003 0.000 0.972 146 E HN 0.286 nan 8.360 nan 0.000 0.439 147 P HA -0.099 nan 4.420 nan 0.000 0.259 147 P C -0.640 176.665 177.300 0.010 0.000 1.163 147 P CA 0.459 63.565 63.100 0.010 0.000 0.760 147 P CB 0.440 32.151 31.700 0.018 0.000 0.762 148 S N 0.413 116.117 115.700 0.006 0.000 2.615 148 S HA 0.163 4.613 4.470 -0.033 0.000 0.269 148 S C 0.953 175.552 174.600 -0.002 0.000 1.161 148 S CA -0.770 57.432 58.200 0.003 0.000 0.817 148 S CB 1.417 64.616 63.200 -0.002 0.000 1.131 148 S HN 0.421 nan 8.310 nan 0.000 0.467 149 E N 0.858 121.055 120.200 -0.006 0.000 2.233 149 E HA -0.207 4.123 4.350 -0.033 0.000 0.199 149 E C 1.385 177.966 176.600 -0.031 0.000 1.004 149 E CA 1.532 57.922 56.400 -0.017 0.000 0.819 149 E CB -0.228 29.459 29.700 -0.021 0.000 0.738 149 E HN 0.623 nan 8.360 nan 0.000 0.478 150 K N 0.318 120.701 120.400 -0.030 0.000 2.211 150 K HA -0.156 4.144 4.320 -0.033 0.000 0.204 150 K C 1.489 178.056 176.600 -0.056 0.000 1.047 150 K CA 1.286 57.549 56.287 -0.041 0.000 0.935 150 K CB -0.017 32.463 32.500 -0.032 0.000 0.728 150 K HN 0.215 nan 8.250 nan 0.000 0.452 151 D N 0.466 120.841 120.400 -0.042 0.000 2.348 151 D HA -0.069 4.551 4.640 -0.033 0.000 0.216 151 D C 1.364 177.619 176.300 -0.075 0.000 0.970 151 D CA 0.662 54.634 54.000 -0.048 0.000 0.889 151 D CB 0.269 41.063 40.800 -0.010 0.000 0.912 151 D HN 0.241 nan 8.370 nan 0.000 0.524 152 A N 0.115 122.894 122.820 -0.068 0.000 2.267 152 A HA 0.148 4.448 4.320 -0.033 0.000 0.213 152 A C 1.468 178.959 177.584 -0.154 0.000 1.192 152 A CA -0.179 51.814 52.037 -0.073 0.000 0.851 152 A CB 0.019 19.016 19.000 -0.005 0.000 0.881 152 A HN 0.119 nan 8.150 nan 0.000 0.494 153 L N 1.187 122.319 121.223 -0.151 0.000 2.998 153 L HA 0.172 4.492 4.340 -0.033 0.000 0.234 153 L C -0.025 176.725 176.870 -0.201 0.000 1.350 153 L CA -0.077 54.673 54.840 -0.150 0.000 1.202 153 L CB -0.510 41.490 42.059 -0.100 0.000 1.583 153 L HN 0.423 nan 8.230 nan 0.000 0.456 154 Q N 1.500 121.085 119.800 -0.359 0.000 2.215 154 Q HA 0.451 4.771 4.340 -0.033 0.000 0.256 154 Q C -2.270 173.555 176.000 -0.293 0.000 0.972 154 Q CA -1.984 53.584 55.803 -0.392 0.000 0.889 154 Q CB 1.735 30.073 28.738 -0.668 0.000 1.281 154 Q HN 0.034 nan 8.270 nan 0.000 0.456 155 P HA 0.001 nan 4.420 nan 0.000 0.278 155 P C 0.223 177.600 177.300 0.128 0.000 1.238 155 P CA 0.012 63.109 63.100 -0.005 0.000 0.794 155 P CB 0.918 32.622 31.700 0.008 0.000 0.955 156 G N 2.696 111.604 108.800 0.180 0.000 2.485 156 G HA2 -0.291 3.649 3.960 -0.033 0.000 0.221 156 G HA3 -0.291 3.649 3.960 -0.033 0.000 0.221 156 G C 1.605 176.648 174.900 0.237 0.000 1.115 156 G CA 0.436 45.688 45.100 0.253 0.000 0.751 156 G HN 0.422 nan 8.290 nan 0.000 0.567 157 R N 0.658 121.272 120.500 0.190 0.000 2.241 157 R HA 0.005 4.325 4.340 -0.033 0.000 0.224 157 R C 1.570 177.988 176.300 0.197 0.000 1.101 157 R CA 0.948 57.157 56.100 0.182 0.000 0.995 157 R CB -0.330 30.042 30.300 0.120 0.000 0.870 157 R HN 0.269 nan 8.270 nan 0.000 0.463 158 N N -0.481 118.365 118.700 0.242 0.000 2.398 158 N HA 0.057 4.777 4.740 -0.033 0.000 0.188 158 N C -0.418 175.275 175.510 0.305 0.000 1.122 158 N CA 0.161 53.372 53.050 0.268 0.000 0.866 158 N CB 0.095 38.710 38.487 0.213 0.000 0.970 158 N HN 0.163 nan 8.380 nan 0.000 0.462 159 L N 0.862 122.124 121.223 0.065 0.000 2.490 159 L HA 0.017 4.337 4.340 -0.033 0.000 0.274 159 L C 1.598 178.266 176.870 -0.337 0.000 1.201 159 L CA -0.304 54.243 54.840 -0.489 0.000 0.869 159 L CB 0.787 42.243 42.059 -1.005 0.000 1.123 159 L HN 0.009 nan 8.230 nan 0.000 0.484 160 V N -0.146 119.624 119.914 -0.240 0.000 3.565 160 V HA 0.580 4.680 4.120 -0.033 0.000 0.260 160 V C 0.582 176.630 176.094 -0.078 0.000 1.231 160 V CA 0.659 62.935 62.300 -0.039 0.000 1.100 160 V CB -0.024 31.858 31.823 0.098 0.000 0.807 160 V HN 0.777 nan 8.190 nan 0.000 0.454 161 A N -0.815 121.831 122.820 -0.291 0.000 2.597 161 A HA 0.970 5.270 4.320 -0.033 0.000 0.292 161 A C -0.731 176.675 177.584 -0.298 0.000 1.057 161 A CA -0.031 51.914 52.037 -0.154 0.000 0.674 161 A CB 1.072 20.050 19.000 -0.036 0.000 1.278 161 A HN 1.896 nan 8.150 nan 0.000 0.416 162 A N -0.772 121.970 122.820 -0.130 0.000 2.544 162 A HA 1.051 5.352 4.320 -0.033 0.000 0.291 162 A C -0.032 177.284 177.584 -0.448 0.000 1.055 162 A CA 0.323 52.169 52.037 -0.318 0.000 0.651 162 A CB 0.420 19.220 19.000 -0.334 0.000 1.296 162 A HN 2.885 nan 8.150 nan 0.000 0.431 163 G N -1.354 106.792 108.800 -1.090 0.000 2.360 163 G HA2 0.720 4.661 3.960 -0.033 0.000 0.276 163 G HA3 0.720 4.661 3.960 -0.033 0.000 0.276 163 G C -1.483 172.903 174.900 -0.857 0.000 1.256 163 G CA 0.651 45.255 45.100 -0.826 0.000 0.890 163 G HN 2.374 nan 8.290 nan 0.000 0.486 164 Y N -2.369 117.716 120.300 -0.358 0.000 2.604 164 Y HA 0.824 5.354 4.550 -0.034 0.000 0.331 164 Y C -0.285 175.600 175.900 -0.024 0.000 1.158 164 Y CA -1.272 56.754 58.100 -0.123 0.000 1.056 164 Y CB 1.014 39.387 38.460 -0.145 0.000 1.330 164 Y HN 1.420 nan 8.280 nan 0.000 0.457 165 A N 2.395 125.284 122.820 0.114 0.000 2.305 165 A HA 0.723 5.023 4.320 -0.033 0.000 0.322 165 A C -1.689 175.704 177.584 -0.318 0.000 1.187 165 A CA -0.648 51.296 52.037 -0.154 0.000 0.825 165 A CB 1.125 20.000 19.000 -0.209 0.000 1.164 165 A HN 0.894 nan 8.150 nan 0.000 0.498 166 L N 3.045 124.067 121.223 -0.335 0.000 2.316 166 L HA 0.514 4.835 4.340 -0.033 0.000 0.280 166 L C -1.477 175.180 176.870 -0.355 0.000 1.006 166 L CA -0.235 54.415 54.840 -0.316 0.000 0.836 166 L CB 0.577 42.529 42.059 -0.178 0.000 1.221 166 L HN 0.603 nan 8.230 nan 0.000 0.418 167 Y N 5.147 125.473 120.300 0.044 0.000 2.736 167 Y HA 0.541 5.069 4.550 -0.037 0.000 0.339 167 Y C 1.179 177.088 175.900 0.015 0.000 1.301 167 Y CA -0.171 57.951 58.100 0.036 0.000 1.676 167 Y CB 0.187 38.674 38.460 0.045 0.000 1.725 167 Y HN 0.727 nan 8.280 nan 0.000 0.466 168 G N 0.292 109.131 108.800 0.064 0.000 2.945 168 G HA2 0.095 4.035 3.960 -0.033 0.000 0.156 168 G HA3 0.095 4.035 3.960 -0.033 0.000 0.156 168 G C 0.945 175.874 174.900 0.048 0.000 1.375 168 G CA -0.115 45.008 45.100 0.037 0.000 1.039 168 G HN 0.399 nan 8.290 nan 0.000 0.586 169 S N -0.997 114.720 115.700 0.028 0.000 2.547 169 S HA 0.420 4.870 4.470 -0.033 0.000 0.235 169 S C 0.741 175.357 174.600 0.027 0.000 0.980 169 S CA 0.848 59.066 58.200 0.030 0.000 0.941 169 S CB -0.264 62.951 63.200 0.025 0.000 0.763 169 S HN 1.432 nan 8.310 nan 0.000 0.532 170 A N 0.174 123.008 122.820 0.024 0.000 2.574 170 A HA 0.641 4.942 4.320 -0.033 0.000 0.297 170 A C -0.510 177.091 177.584 0.029 0.000 1.062 170 A CA -0.697 51.353 52.037 0.021 0.000 0.686 170 A CB 1.019 20.025 19.000 0.010 0.000 1.285 170 A HN 0.101 nan 8.150 nan 0.000 0.403 171 T N 2.006 116.591 114.554 0.050 0.000 2.743 171 T HA 0.533 4.863 4.350 -0.033 0.000 0.293 171 T C -0.220 174.539 174.700 0.099 0.000 0.945 171 T CA 0.382 62.537 62.100 0.092 0.000 1.030 171 T CB 0.214 69.184 68.868 0.171 0.000 0.912 171 T HN 0.638 nan 8.240 nan 0.000 0.483 172 M N 4.440 124.066 119.600 0.043 0.000 2.530 172 M HA 0.616 5.076 4.480 -0.033 0.000 0.307 172 M C -1.872 174.439 176.300 0.018 0.000 1.161 172 M CA -1.015 54.318 55.300 0.055 0.000 0.903 172 M CB 1.647 34.181 32.600 -0.111 0.000 1.711 172 M HN 0.342 nan 8.290 nan 0.000 0.451 173 L N 5.366 126.616 121.223 0.044 0.000 2.343 173 L HA 0.622 4.942 4.340 -0.033 0.000 0.278 173 L C -1.714 175.094 176.870 -0.102 0.000 0.996 173 L CA -0.571 54.169 54.840 -0.167 0.000 0.831 173 L CB 1.488 43.218 42.059 -0.550 0.000 1.232 173 L HN 0.588 nan 8.230 nan 0.000 0.413 174 V N 6.241 125.944 119.914 -0.352 0.000 2.394 174 V HA 0.426 4.527 4.120 -0.033 0.000 0.282 174 V C -0.255 175.676 176.094 -0.270 0.000 1.031 174 V CA -0.631 61.449 62.300 -0.366 0.000 0.881 174 V CB 1.884 33.237 31.823 -0.782 0.000 0.982 174 V HN 0.578 nan 8.190 nan 0.000 0.451 175 L N 5.320 126.530 121.223 -0.022 0.000 2.356 175 L HA 0.902 5.223 4.340 -0.033 0.000 0.277 175 L C -0.058 176.860 176.870 0.079 0.000 0.996 175 L CA -0.385 54.485 54.840 0.050 0.000 0.822 175 L CB 1.451 43.583 42.059 0.123 0.000 1.256 175 L HN 0.716 nan 8.230 nan 0.000 0.413 176 A N 6.305 129.176 122.820 0.084 0.000 2.342 176 A HA 0.919 5.219 4.320 -0.033 0.000 0.323 176 A C -0.663 177.089 177.584 0.279 0.000 1.125 176 A CA -0.542 51.570 52.037 0.125 0.000 0.785 176 A CB 1.103 20.144 19.000 0.068 0.000 1.221 176 A HN 0.791 nan 8.150 nan 0.000 0.463 177 M N 1.318 121.052 119.600 0.222 0.000 2.907 177 M HA 0.278 4.738 4.480 -0.033 0.000 0.282 177 M C 1.177 177.593 176.300 0.192 0.000 1.259 177 M CA -0.680 54.784 55.300 0.274 0.000 0.753 177 M CB 1.542 34.252 32.600 0.183 0.000 1.744 177 M HN 0.461 nan 8.290 nan 0.000 0.434 178 V N 1.206 121.238 119.914 0.197 0.000 2.317 178 V HA -0.306 3.794 4.120 -0.033 0.000 0.251 178 V C 1.226 177.351 176.094 0.053 0.000 1.065 178 V CA 2.679 65.056 62.300 0.128 0.000 1.049 178 V CB -0.552 31.341 31.823 0.118 0.000 0.651 178 V HN 0.806 nan 8.190 nan 0.000 0.450 179 N N -0.785 117.951 118.700 0.060 0.000 2.336 179 N HA 0.367 5.087 4.740 -0.033 0.000 0.189 179 N C 0.381 175.911 175.510 0.034 0.000 1.113 179 N CA 0.441 53.515 53.050 0.040 0.000 0.858 179 N CB 0.584 39.099 38.487 0.046 0.000 0.970 179 N HN 0.649 nan 8.380 nan 0.000 0.471 180 G N -0.295 108.523 108.800 0.029 0.000 2.356 180 G HA2 0.136 4.076 3.960 -0.033 0.000 0.288 180 G HA3 0.136 4.076 3.960 -0.033 0.000 0.288 180 G C -1.865 173.053 174.900 0.030 0.000 1.302 180 G CA -0.873 44.237 45.100 0.017 0.000 0.887 180 G HN -0.088 nan 8.290 nan 0.000 0.521 181 V N 1.146 121.066 119.914 0.010 0.000 2.628 181 V HA 0.758 4.859 4.120 -0.033 0.000 0.306 181 V C -0.515 175.562 176.094 -0.028 0.000 1.045 181 V CA -1.059 61.240 62.300 -0.002 0.000 0.905 181 V CB 1.821 33.623 31.823 -0.034 0.000 0.997 181 V HN 0.715 nan 8.190 nan 0.000 0.436 182 N N 1.266 119.931 118.700 -0.058 0.000 2.264 182 N HA 0.475 5.195 4.740 -0.033 0.000 0.288 182 N C -1.523 173.792 175.510 -0.326 0.000 1.094 182 N CA -0.325 52.562 53.050 -0.271 0.000 0.817 182 N CB 2.228 40.433 38.487 -0.471 0.000 1.604 182 N HN 0.630 nan 8.380 nan 0.000 0.473 183 C N 1.918 120.943 119.300 -0.459 0.000 2.329 183 C HA 0.644 5.084 4.460 -0.033 0.000 0.329 183 C C -0.433 174.244 174.990 -0.520 0.000 1.275 183 C CA -0.678 58.164 59.018 -0.294 0.000 1.726 183 C CB -1.179 26.498 27.740 -0.104 0.000 2.291 183 C HN 0.518 nan 8.230 nan 0.000 0.514 184 F N 2.563 122.461 119.950 -0.086 0.000 2.520 184 F HA 0.618 5.123 4.527 -0.037 0.000 0.322 184 F C 0.195 176.068 175.800 0.121 0.000 1.103 184 F CA -0.808 57.191 58.000 -0.002 0.000 0.926 184 F CB 1.235 40.246 39.000 0.018 0.000 1.154 184 F HN 0.415 nan 8.300 nan 0.000 0.453 185 M N 4.218 123.963 119.600 0.241 0.000 2.268 185 M HA 0.477 4.938 4.480 -0.033 0.000 0.344 185 M C -1.318 175.015 176.300 0.054 0.000 1.106 185 M CA -1.286 54.107 55.300 0.154 0.000 1.010 185 M CB 1.419 34.048 32.600 0.049 0.000 1.649 185 M HN 0.641 nan 8.290 nan 0.000 0.443 186 L N 5.530 126.688 121.223 -0.109 0.000 2.456 186 L HA 0.176 4.496 4.340 -0.033 0.000 0.277 186 L C -0.451 176.263 176.870 -0.260 0.000 1.124 186 L CA 0.562 55.093 54.840 -0.515 0.000 0.880 186 L CB 0.063 41.738 42.059 -0.641 0.000 1.192 186 L HN 0.569 nan 8.230 nan 0.000 0.463 187 D N 7.353 127.617 120.400 -0.226 0.000 2.344 187 D HA 0.155 4.775 4.640 -0.033 0.000 0.253 187 D C -1.803 174.415 176.300 -0.137 0.000 1.255 187 D CA -1.855 52.069 54.000 -0.127 0.000 0.894 187 D CB 1.694 42.443 40.800 -0.084 0.000 1.067 187 D HN 0.403 nan 8.370 nan 0.000 0.492 188 P HA -0.122 nan 4.420 nan 0.000 0.219 188 P C 0.976 178.234 177.300 -0.070 0.000 1.146 188 P CA 1.204 64.251 63.100 -0.087 0.000 0.808 188 P CB 0.273 31.938 31.700 -0.059 0.000 0.779 189 A N 0.320 123.105 122.820 -0.059 0.000 1.865 189 A HA -0.168 4.133 4.320 -0.033 0.000 0.217 189 A C 1.962 179.518 177.584 -0.047 0.000 1.191 189 A CA 2.066 54.076 52.037 -0.045 0.000 0.623 189 A CB -1.432 17.548 19.000 -0.035 0.000 0.826 189 A HN 0.351 nan 8.150 nan 0.000 0.444 190 I N -4.743 115.794 120.570 -0.055 0.000 4.082 190 I HA 0.486 4.636 4.170 -0.033 0.000 0.337 190 I C 0.963 177.040 176.117 -0.068 0.000 1.352 190 I CA 0.331 61.601 61.300 -0.049 0.000 1.097 190 I CB -0.250 37.730 38.000 -0.035 0.000 1.048 190 I HN 0.407 nan 8.210 nan 0.000 0.393 191 G N 2.412 111.149 108.800 -0.105 0.000 2.359 191 G HA2 -0.206 3.734 3.960 -0.033 0.000 0.298 191 G HA3 -0.206 3.734 3.960 -0.033 0.000 0.298 191 G C -0.429 174.376 174.900 -0.157 0.000 1.030 191 G CA 0.187 45.198 45.100 -0.148 0.000 1.149 191 G HN 0.594 nan 8.290 nan 0.000 0.512 192 E N -0.780 119.301 120.200 -0.200 0.000 2.292 192 E HA 0.438 4.768 4.350 -0.033 0.000 0.272 192 E C -0.572 175.911 176.600 -0.195 0.000 0.881 192 E CA -0.866 55.462 56.400 -0.120 0.000 0.754 192 E CB 1.186 30.871 29.700 -0.025 0.000 1.201 192 E HN 0.126 nan 8.360 nan 0.000 0.425 193 F N 2.737 122.692 119.950 0.008 0.000 2.438 193 F HA 0.218 4.738 4.527 -0.011 0.000 0.360 193 F C 0.660 176.544 175.800 0.139 0.000 1.118 193 F CA -0.418 57.614 58.000 0.053 0.000 1.164 193 F CB 0.407 39.405 39.000 -0.004 0.000 1.131 193 F HN 0.169 nan 8.300 nan 0.000 0.527 194 I N 4.653 125.368 120.570 0.241 0.000 2.440 194 I HA 0.159 4.309 4.170 -0.033 0.000 0.294 194 I C -0.012 176.214 176.117 0.181 0.000 0.995 194 I CA -1.110 60.310 61.300 0.199 0.000 1.306 194 I CB 1.115 39.162 38.000 0.078 0.000 1.407 194 I HN 0.327 nan 8.210 nan 0.000 0.501 195 L N 7.289 128.564 121.223 0.086 0.000 2.455 195 L HA 0.121 4.441 4.340 -0.033 0.000 0.272 195 L C 0.720 177.455 176.870 -0.225 0.000 1.174 195 L CA 0.666 55.307 54.840 -0.331 0.000 0.869 195 L CB 0.741 42.593 42.059 -0.345 0.000 1.130 195 L HN 0.542 nan 8.230 nan 0.000 0.474 196 V N -0.651 119.087 119.914 -0.294 0.000 3.408 196 V HA 0.481 4.581 4.120 -0.033 0.000 0.263 196 V C -0.020 175.980 176.094 -0.156 0.000 1.503 196 V CA 0.033 62.240 62.300 -0.155 0.000 1.046 196 V CB 0.554 32.327 31.823 -0.084 0.000 0.851 196 V HN 0.725 nan 8.190 nan 0.000 0.435 197 D N 1.545 121.801 120.400 -0.241 0.000 2.386 197 D HA 0.348 4.969 4.640 -0.033 0.000 0.247 197 D C -0.699 175.456 176.300 -0.242 0.000 1.336 197 D CA -0.163 53.731 54.000 -0.177 0.000 0.976 197 D CB 2.066 42.796 40.800 -0.117 0.000 1.257 197 D HN 0.311 nan 8.370 nan 0.000 0.570 198 R N 2.524 122.920 120.500 -0.174 0.000 2.308 198 R HA 0.192 4.512 4.340 -0.033 0.000 0.305 198 R C -0.364 175.902 176.300 -0.057 0.000 1.053 198 R CA -0.166 55.854 56.100 -0.132 0.000 0.957 198 R CB 0.506 30.781 30.300 -0.040 0.000 1.022 198 R HN 0.307 nan 8.270 nan 0.000 0.461 199 D N 2.697 123.082 120.400 -0.024 0.000 2.890 199 D HA -0.150 4.471 4.640 -0.033 0.000 0.226 199 D C -0.923 175.365 176.300 -0.020 0.000 1.207 199 D CA 0.539 54.542 54.000 0.005 0.000 0.764 199 D CB -0.425 40.394 40.800 0.032 0.000 0.948 199 D HN 0.209 nan 8.370 nan 0.000 0.404 200 V N 2.995 122.885 119.914 -0.041 0.000 2.655 200 V HA 0.150 4.250 4.120 -0.033 0.000 0.300 200 V C 0.957 177.034 176.094 -0.028 0.000 1.044 200 V CA 0.360 62.636 62.300 -0.041 0.000 1.095 200 V CB 1.318 33.107 31.823 -0.057 0.000 0.952 200 V HN 0.178 nan 8.190 nan 0.000 0.485 201 K N 4.877 125.264 120.400 -0.021 0.000 2.545 201 K HA 0.487 4.787 4.320 -0.033 0.000 0.252 201 K C -0.554 176.041 176.600 -0.009 0.000 0.948 201 K CA -0.603 55.676 56.287 -0.014 0.000 0.827 201 K CB 2.613 35.108 32.500 -0.008 0.000 1.128 201 K HN 0.663 nan 8.250 nan 0.000 0.429 202 I N 2.975 123.541 120.570 -0.007 0.000 2.754 202 I HA 0.002 4.153 4.170 -0.033 0.000 0.285 202 I C 0.739 176.864 176.117 0.013 0.000 1.166 202 I CA -0.080 61.223 61.300 0.005 0.000 1.417 202 I CB 0.602 38.608 38.000 0.011 0.000 1.382 202 I HN 0.514 nan 8.210 nan 0.000 0.588 203 K N 6.895 127.307 120.400 0.020 0.000 2.219 203 K HA 0.151 4.451 4.320 -0.033 0.000 0.258 203 K C 0.405 177.022 176.600 0.029 0.000 1.008 203 K CA -0.695 55.603 56.287 0.019 0.000 0.928 203 K CB 0.659 33.167 32.500 0.013 0.000 0.983 203 K HN 0.457 nan 8.250 nan 0.000 0.484 204 K N 0.591 121.007 120.400 0.027 0.000 2.152 204 K HA -0.117 4.183 4.320 -0.033 0.000 0.206 204 K C 0.206 176.839 176.600 0.055 0.000 1.048 204 K CA 1.380 57.688 56.287 0.036 0.000 0.933 204 K CB -0.151 32.367 32.500 0.030 0.000 0.721 204 K HN 0.667 nan 8.250 nan 0.000 0.447 205 K N -0.468 119.964 120.400 0.053 0.000 2.561 205 K HA 0.299 4.599 4.320 -0.033 0.000 0.254 205 K C -0.585 176.037 176.600 0.036 0.000 0.942 205 K CA -0.361 55.974 56.287 0.079 0.000 0.818 205 K CB 1.723 34.279 32.500 0.093 0.000 1.306 205 K HN 0.045 nan 8.250 nan 0.000 0.435 206 G N 0.190 109.016 108.800 0.043 0.000 2.671 206 G HA2 0.410 4.351 3.960 -0.033 0.000 0.275 206 G HA3 0.410 4.351 3.960 -0.033 0.000 0.275 206 G C -0.306 174.328 174.900 -0.444 0.000 1.368 206 G CA -0.501 44.550 45.100 -0.081 0.000 1.044 206 G HN 0.601 nan 8.290 nan 0.000 0.543 207 S N -1.167 114.173 115.700 -0.600 0.000 2.941 207 S HA 0.488 4.938 4.470 -0.033 0.000 0.248 207 S C -0.313 173.952 174.600 -0.558 0.000 0.962 207 S CA -0.396 57.081 58.200 -1.206 0.000 1.092 207 S CB -0.415 62.433 63.200 -0.587 0.000 1.113 207 S HN 0.405 nan 8.310 nan 0.000 0.512 208 I N 2.335 122.822 120.570 -0.138 0.000 2.607 208 I HA 0.487 4.637 4.170 -0.033 0.000 0.290 208 I C -1.489 174.906 176.117 0.464 0.000 1.129 208 I CA -1.136 60.291 61.300 0.211 0.000 1.042 208 I CB 2.302 40.382 38.000 0.133 0.000 1.242 208 I HN 0.430 nan 8.210 nan 0.000 0.421 209 Y N 3.760 124.255 120.300 0.325 0.000 2.409 209 Y HA 0.810 5.341 4.550 -0.032 0.000 0.343 209 Y C -0.623 175.423 175.900 0.242 0.000 0.973 209 Y CA -1.413 56.864 58.100 0.295 0.000 1.064 209 Y CB 1.705 40.308 38.460 0.239 0.000 1.207 209 Y HN 0.469 nan 8.280 nan 0.000 0.452 210 S N 6.102 121.916 115.700 0.190 0.000 2.594 210 S HA 0.859 5.309 4.470 -0.033 0.000 0.296 210 S C -1.139 173.575 174.600 0.189 0.000 1.124 210 S CA -0.587 57.748 58.200 0.226 0.000 1.011 210 S CB 1.365 64.859 63.200 0.490 0.000 1.016 210 S HN 1.162 nan 8.310 nan 0.000 0.485 211 I N 1.626 122.169 120.570 -0.046 0.000 2.836 211 I HA 0.355 4.505 4.170 -0.033 0.000 0.298 211 I C -1.876 173.693 176.117 -0.914 0.000 1.600 211 I CA -0.595 60.458 61.300 -0.412 0.000 0.972 211 I CB 1.922 39.801 38.000 -0.201 0.000 1.385 211 I HN 0.761 nan 8.210 nan 0.000 0.520 212 N N 4.477 122.581 118.700 -0.994 0.000 2.402 212 N HA 0.161 4.882 4.740 -0.033 0.000 0.252 212 N C 0.141 175.604 175.510 -0.079 0.000 1.118 212 N CA 0.267 52.922 53.050 -0.657 0.000 0.945 212 N CB 0.675 39.006 38.487 -0.259 0.000 1.147 212 N HN 0.552 nan 8.380 nan 0.000 0.495 213 E N 1.574 121.745 120.200 -0.047 0.000 2.512 213 E HA 0.006 4.336 4.350 -0.033 0.000 0.195 213 E C 1.248 177.787 176.600 -0.102 0.000 1.083 213 E CA -0.047 56.430 56.400 0.128 0.000 0.873 213 E CB 0.212 30.004 29.700 0.152 0.000 0.897 213 E HN 0.704 nan 8.360 nan 0.000 0.514 214 G N 0.141 108.780 108.800 -0.269 0.000 2.598 214 G HA2 -0.195 3.746 3.960 -0.033 0.000 0.215 214 G HA3 -0.195 3.746 3.960 -0.033 0.000 0.215 214 G C 0.727 175.297 174.900 -0.550 0.000 1.131 214 G CA 0.140 45.001 45.100 -0.399 0.000 0.785 214 G HN 0.285 nan 8.290 nan 0.000 0.539 215 Y N 0.447 120.442 120.300 -0.507 0.000 2.683 215 Y HA 0.465 4.995 4.550 -0.033 0.000 0.297 215 Y C 2.264 177.309 175.900 -1.424 0.000 1.147 215 Y CA -0.350 57.285 58.100 -0.775 0.000 1.274 215 Y CB 0.336 38.376 38.460 -0.699 0.000 1.143 215 Y HN 0.188 nan 8.280 nan 0.000 0.527 216 A N 0.746 123.048 122.820 -0.864 0.000 1.940 216 A HA -0.237 4.063 4.320 -0.033 0.000 0.219 216 A C 2.306 179.741 177.584 -0.249 0.000 1.176 216 A CA 1.759 53.492 52.037 -0.508 0.000 0.631 216 A CB -0.289 18.672 19.000 -0.065 0.000 0.814 216 A HN 0.471 nan 8.150 nan 0.000 0.446 217 K N -0.570 119.707 120.400 -0.204 0.000 2.147 217 K HA -0.144 4.156 4.320 -0.033 0.000 0.205 217 K C 1.155 177.710 176.600 -0.074 0.000 1.049 217 K CA 1.471 57.701 56.287 -0.094 0.000 0.936 217 K CB -0.022 32.434 32.500 -0.074 0.000 0.722 217 K HN 0.404 nan 8.250 nan 0.000 0.446 218 E N -0.053 120.066 120.200 -0.134 0.000 2.474 218 E HA 0.016 4.346 4.350 -0.033 0.000 0.194 218 E C 0.086 176.700 176.600 0.023 0.000 1.041 218 E CA 0.005 56.371 56.400 -0.056 0.000 0.874 218 E CB 0.050 29.724 29.700 -0.044 0.000 0.914 218 E HN 0.094 nan 8.360 nan 0.000 0.498 219 F N 2.859 122.813 119.950 0.006 0.000 2.586 219 F HA -0.006 4.501 4.527 -0.033 0.000 0.344 219 F C 1.179 176.954 175.800 -0.040 0.000 1.188 219 F CA -0.980 57.004 58.000 -0.027 0.000 1.359 219 F CB 0.083 39.061 39.000 -0.037 0.000 1.129 219 F HN -0.083 nan 8.300 nan 0.000 0.609 220 D N 1.194 121.686 120.400 0.152 0.000 2.332 220 D HA 0.339 4.959 4.640 -0.033 0.000 0.252 220 D C -2.310 173.923 176.300 -0.112 0.000 1.050 220 D CA -1.966 52.046 54.000 0.020 0.000 0.970 220 D CB 0.483 41.297 40.800 0.023 0.000 1.141 220 D HN 0.077 nan 8.370 nan 0.000 0.485 221 P HA -0.257 nan 4.420 nan 0.000 0.218 221 P C 1.139 178.054 177.300 -0.640 0.000 1.154 221 P CA 2.688 65.639 63.100 -0.249 0.000 0.872 221 P CB -0.007 31.652 31.700 -0.067 0.000 0.790 222 A N -1.054 121.212 122.820 -0.924 0.000 1.855 222 A HA -0.177 4.124 4.320 -0.033 0.000 0.215 222 A C 2.186 179.373 177.584 -0.662 0.000 1.191 222 A CA 1.580 52.967 52.037 -1.083 0.000 0.613 222 A CB -1.576 16.445 19.000 -1.631 0.000 0.829 222 A HN 0.103 nan 8.150 nan 0.000 0.442 223 I N -0.325 119.899 120.570 -0.576 0.000 2.163 223 I HA -0.260 3.890 4.170 -0.033 0.000 0.243 223 I C 2.638 178.545 176.117 -0.350 0.000 1.085 223 I CA 1.844 62.874 61.300 -0.451 0.000 1.347 223 I CB -0.779 36.881 38.000 -0.567 0.000 1.044 223 I HN 0.251 nan 8.210 nan 0.000 0.408 224 T N -0.144 114.252 114.554 -0.262 0.000 2.665 224 T HA -0.287 4.043 4.350 -0.033 0.000 0.268 224 T C 1.854 176.479 174.700 -0.125 0.000 1.035 224 T CA 1.919 63.945 62.100 -0.124 0.000 1.151 224 T CB -0.305 68.541 68.868 -0.035 0.000 0.862 224 T HN 0.459 nan 8.240 nan 0.000 0.438 225 E N -0.522 119.591 120.200 -0.145 0.000 2.072 225 E HA -0.157 4.173 4.350 -0.033 0.000 0.191 225 E C 2.045 178.582 176.600 -0.106 0.000 0.985 225 E CA 0.813 57.157 56.400 -0.093 0.000 0.801 225 E CB -0.205 29.477 29.700 -0.029 0.000 0.750 225 E HN 0.610 nan 8.360 nan 0.000 0.452 226 Y N 1.296 121.449 120.300 -0.244 0.000 2.165 226 Y HA -0.208 4.322 4.550 -0.033 0.000 0.286 226 Y C 1.913 177.631 175.900 -0.303 0.000 1.155 226 Y CA 1.771 59.718 58.100 -0.255 0.000 1.164 226 Y CB -0.134 38.165 38.460 -0.268 0.000 0.978 226 Y HN 0.049 nan 8.280 nan 0.000 0.513 227 I N -0.313 120.080 120.570 -0.295 0.000 2.179 227 I HA -0.309 3.842 4.170 -0.033 0.000 0.242 227 I C 2.415 178.322 176.117 -0.350 0.000 1.088 227 I CA 1.693 62.747 61.300 -0.410 0.000 1.357 227 I CB -0.551 37.324 38.000 -0.208 0.000 1.051 227 I HN 0.215 nan 8.210 nan 0.000 0.409 228 Q N 1.394 121.087 119.800 -0.178 0.000 2.096 228 Q HA -0.250 4.071 4.340 -0.033 0.000 0.204 228 Q C 2.213 178.173 176.000 -0.067 0.000 0.982 228 Q CA 1.790 57.565 55.803 -0.046 0.000 0.850 228 Q CB -0.281 28.413 28.738 -0.072 0.000 0.901 228 Q HN 0.218 nan 8.270 nan 0.000 0.422 229 R N -0.565 119.802 120.500 -0.221 0.000 2.127 229 R HA -0.105 4.215 4.340 -0.033 0.000 0.238 229 R C 1.714 177.768 176.300 -0.410 0.000 1.134 229 R CA 1.367 57.306 56.100 -0.269 0.000 0.975 229 R CB 0.093 30.198 30.300 -0.325 0.000 0.865 229 R HN 0.056 nan 8.270 nan 0.000 0.447 230 K N 0.325 120.341 120.400 -0.641 0.000 2.103 230 K HA -0.075 4.226 4.320 -0.033 0.000 0.204 230 K C 1.781 178.120 176.600 -0.434 0.000 1.052 230 K CA 1.368 57.195 56.287 -0.766 0.000 0.945 230 K CB 0.043 31.813 32.500 -1.218 0.000 0.722 230 K HN 0.258 nan 8.250 nan 0.000 0.443 231 K N -0.530 119.678 120.400 -0.320 0.000 2.137 231 K HA 0.059 4.359 4.320 -0.033 0.000 0.202 231 K C 0.111 176.419 176.600 -0.488 0.000 1.052 231 K CA 0.616 56.724 56.287 -0.298 0.000 0.961 231 K CB 0.172 32.581 32.500 -0.152 0.000 0.741 231 K HN -0.042 nan 8.250 nan 0.000 0.452 232 F N 1.651 121.514 119.950 -0.145 0.000 2.453 232 F HA 0.312 4.819 4.527 -0.033 0.000 0.358 232 F C -2.521 173.208 175.800 -0.118 0.000 1.129 232 F CA -3.031 54.908 58.000 -0.102 0.000 1.200 232 F CB 0.847 39.797 39.000 -0.084 0.000 1.431 232 F HN -0.269 nan 8.300 nan 0.000 0.503 233 P HA 0.082 nan 4.420 nan 0.000 0.264 233 P C -1.939 175.363 177.300 0.003 0.000 1.193 233 P CA -0.814 62.265 63.100 -0.036 0.000 0.763 233 P CB 0.612 32.292 31.700 -0.034 0.000 0.810 234 P HA -0.120 nan 4.420 nan 0.000 0.221 234 P C 0.543 177.844 177.300 0.002 0.000 1.150 234 P CA 1.288 64.387 63.100 -0.003 0.000 0.800 234 P CB -0.049 31.641 31.700 -0.016 0.000 0.787 235 D N -2.025 118.375 120.400 0.000 0.000 2.336 235 D HA 0.017 4.637 4.640 -0.033 0.000 0.228 235 D C 0.174 176.479 176.300 0.008 0.000 1.120 235 D CA -0.565 53.438 54.000 0.005 0.000 0.839 235 D CB -1.421 39.384 40.800 0.008 0.000 0.932 235 D HN -0.026 nan 8.370 nan 0.000 0.509 236 N N -0.136 118.570 118.700 0.010 0.000 2.754 236 N HA -0.229 4.491 4.740 -0.033 0.000 0.248 236 N C -0.919 174.596 175.510 0.007 0.000 1.093 236 N CA 0.937 53.992 53.050 0.010 0.000 0.699 236 N CB -1.379 37.114 38.487 0.010 0.000 1.016 236 N HN 0.444 nan 8.380 nan 0.000 0.552 237 S N -1.317 114.389 115.700 0.009 0.000 2.722 237 S HA 0.826 5.276 4.470 -0.033 0.000 0.292 237 S C 0.510 175.120 174.600 0.016 0.000 1.135 237 S CA -0.411 57.800 58.200 0.018 0.000 1.003 237 S CB 1.793 65.014 63.200 0.035 0.000 1.067 237 S HN 0.661 nan 8.310 nan 0.000 0.546 238 A N 1.834 124.668 122.820 0.022 0.000 2.511 238 A HA 0.515 4.816 4.320 -0.033 0.000 0.242 238 A C -2.353 175.265 177.584 0.057 0.000 1.069 238 A CA -0.951 51.098 52.037 0.019 0.000 0.763 238 A CB -1.144 17.863 19.000 0.012 0.000 1.001 238 A HN 0.701 nan 8.150 nan 0.000 0.498 239 P HA 0.210 nan 4.420 nan 0.000 0.274 239 P C -0.634 176.788 177.300 0.203 0.000 1.231 239 P CA -0.036 63.092 63.100 0.047 0.000 0.790 239 P CB 0.226 31.881 31.700 -0.076 0.000 0.951 240 Y N 0.620 120.914 120.300 -0.009 0.000 2.457 240 Y HA 0.325 4.855 4.550 -0.033 0.000 0.341 240 Y C 1.674 177.673 175.900 0.165 0.000 1.240 240 Y CA 0.035 58.191 58.100 0.095 0.000 1.437 240 Y CB -0.368 38.195 38.460 0.172 0.000 1.328 240 Y HN 0.382 nan 8.280 nan 0.000 0.588 241 G N 0.354 109.298 108.800 0.239 0.000 2.562 241 G HA2 0.545 4.485 3.960 -0.033 0.000 0.275 241 G HA3 0.545 4.485 3.960 -0.033 0.000 0.275 241 G C -1.139 173.849 174.900 0.146 0.000 1.196 241 G CA -0.226 44.967 45.100 0.154 0.000 0.908 241 G HN 0.806 nan 8.290 nan 0.000 0.524 242 A N 0.744 123.569 122.820 0.008 0.000 2.350 242 A HA 0.911 5.211 4.320 -0.033 0.000 0.324 242 A C -0.182 177.342 177.584 -0.100 0.000 1.118 242 A CA -0.764 51.126 52.037 -0.246 0.000 0.783 242 A CB 1.469 20.256 19.000 -0.354 0.000 1.236 242 A HN 0.546 nan 8.150 nan 0.000 0.457 243 R N 0.578 121.025 120.500 -0.089 0.000 2.515 243 R HA 0.328 4.649 4.340 -0.033 0.000 0.278 243 R C -2.435 173.957 176.300 0.153 0.000 1.107 243 R CA -0.383 55.742 56.100 0.041 0.000 0.945 243 R CB 1.645 31.983 30.300 0.064 0.000 1.219 243 R HN 0.796 nan 8.270 nan 0.000 0.434 244 Y N 2.532 122.841 120.300 0.015 0.000 2.325 244 Y HA 0.152 4.684 4.550 -0.031 0.000 0.336 244 Y C 0.516 176.458 175.900 0.070 0.000 1.130 244 Y CA -0.411 57.733 58.100 0.074 0.000 1.264 244 Y CB 0.907 39.410 38.460 0.072 0.000 1.128 244 Y HN 0.347 nan 8.280 nan 0.000 0.469 245 V N 3.287 123.086 119.914 -0.193 0.000 2.307 245 V HA -0.035 4.066 4.120 -0.033 0.000 0.245 245 V C 1.762 177.715 176.094 -0.235 0.000 1.045 245 V CA 2.444 64.647 62.300 -0.163 0.000 1.024 245 V CB -0.809 30.928 31.823 -0.143 0.000 0.651 245 V HN 1.187 nan 8.190 nan 0.000 0.449 246 G N -0.948 107.549 108.800 -0.506 0.000 2.192 246 G HA2 -0.174 3.767 3.960 -0.033 0.000 0.193 246 G HA3 -0.174 3.767 3.960 -0.033 0.000 0.193 246 G C 0.223 175.031 174.900 -0.153 0.000 0.999 246 G CA 0.091 44.992 45.100 -0.332 0.000 0.659 246 G HN 0.493 nan 8.290 nan 0.000 0.503 247 S N 0.592 116.181 115.700 -0.185 0.000 2.596 247 S HA 0.525 4.975 4.470 -0.033 0.000 0.318 247 S C 1.074 175.556 174.600 -0.197 0.000 1.097 247 S CA 0.147 58.279 58.200 -0.114 0.000 1.080 247 S CB 1.477 64.628 63.200 -0.081 0.000 0.991 247 S HN 0.432 nan 8.310 nan 0.000 0.471 248 M N 4.072 123.580 119.600 -0.154 0.000 2.103 248 M HA -0.139 4.322 4.480 -0.033 0.000 0.255 248 M C 1.882 177.918 176.300 -0.440 0.000 1.074 248 M CA 2.185 57.304 55.300 -0.301 0.000 1.090 248 M CB -0.299 32.221 32.600 -0.132 0.000 1.325 248 M HN 0.560 nan 8.290 nan 0.000 0.403 249 V N 0.586 120.301 119.914 -0.332 0.000 2.287 249 V HA -0.264 3.836 4.120 -0.033 0.000 0.248 249 V C 2.382 178.236 176.094 -0.400 0.000 1.053 249 V CA 2.380 64.414 62.300 -0.443 0.000 1.027 249 V CB -0.895 30.755 31.823 -0.288 0.000 0.646 249 V HN 0.660 nan 8.190 nan 0.000 0.447 250 A N -0.595 122.064 122.820 -0.268 0.000 1.873 250 A HA -0.192 4.109 4.320 -0.033 0.000 0.215 250 A C 2.021 179.474 177.584 -0.219 0.000 1.186 250 A CA 1.783 53.704 52.037 -0.192 0.000 0.616 250 A CB -0.746 18.170 19.000 -0.140 0.000 0.823 250 A HN 0.650 nan 8.150 nan 0.000 0.442 251 D N -0.116 120.092 120.400 -0.319 0.000 2.117 251 D HA -0.099 4.522 4.640 -0.033 0.000 0.198 251 D C 2.156 178.238 176.300 -0.362 0.000 0.982 251 D CA 1.493 55.304 54.000 -0.314 0.000 0.828 251 D CB -0.417 40.167 40.800 -0.360 0.000 0.967 251 D HN 0.213 nan 8.370 nan 0.000 0.464 252 V N 1.492 121.072 119.914 -0.557 0.000 2.255 252 V HA -0.260 3.840 4.120 -0.033 0.000 0.247 252 V C 2.498 178.447 176.094 -0.242 0.000 1.051 252 V CA 1.713 63.759 62.300 -0.425 0.000 1.018 252 V CB -0.751 30.777 31.823 -0.491 0.000 0.641 252 V HN 0.371 nan 8.190 nan 0.000 0.445 253 H N 0.510 119.387 119.070 -0.321 0.000 2.390 253 H HA -0.216 4.322 4.556 -0.030 0.000 0.298 253 H C 2.550 177.790 175.328 -0.147 0.000 1.106 253 H CA 2.268 58.242 56.048 -0.123 0.000 1.297 253 H CB 0.043 29.776 29.762 -0.048 0.000 1.375 253 H HN 0.305 nan 8.280 nan 0.000 0.509 254 R N 0.030 120.399 120.500 -0.218 0.000 2.115 254 R HA -0.085 4.235 4.340 -0.033 0.000 0.230 254 R C 2.038 178.190 176.300 -0.248 0.000 1.111 254 R CA 1.543 57.431 56.100 -0.352 0.000 0.976 254 R CB -0.051 30.085 30.300 -0.274 0.000 0.870 254 R HN 0.276 nan 8.270 nan 0.000 0.445 255 T N 2.134 116.611 114.554 -0.128 0.000 2.708 255 T HA -0.168 4.162 4.350 -0.033 0.000 0.266 255 T C 1.718 176.393 174.700 -0.041 0.000 1.037 255 T CA 1.223 63.313 62.100 -0.016 0.000 1.146 255 T CB -0.307 68.582 68.868 0.035 0.000 0.865 255 T HN 0.152 nan 8.240 nan 0.000 0.435 256 L N 2.271 123.422 121.223 -0.119 0.000 1.990 256 L HA -0.092 4.228 4.340 -0.033 0.000 0.213 256 L C 2.515 179.316 176.870 -0.115 0.000 1.072 256 L CA 1.913 56.682 54.840 -0.119 0.000 0.755 256 L CB -0.842 41.118 42.059 -0.164 0.000 0.889 256 L HN 0.321 nan 8.230 nan 0.000 0.432 257 V N -4.559 115.234 119.914 -0.202 0.000 3.235 257 V HA -0.057 4.043 4.120 -0.033 0.000 0.259 257 V C 1.865 178.092 176.094 0.222 0.000 1.133 257 V CA 0.889 63.152 62.300 -0.061 0.000 1.128 257 V CB -0.906 30.830 31.823 -0.144 0.000 0.757 257 V HN 0.532 nan 8.190 nan 0.000 0.469 258 Y N 1.423 121.681 120.300 -0.070 0.000 2.462 258 Y HA 0.558 5.089 4.550 -0.033 0.000 0.253 258 Y C 1.593 177.473 175.900 -0.033 0.000 1.095 258 Y CA -0.107 57.968 58.100 -0.042 0.000 1.283 258 Y CB 0.932 39.374 38.460 -0.030 0.000 1.138 258 Y HN 0.527 nan 8.280 nan 0.000 0.522 259 G N 0.528 109.409 108.800 0.135 0.000 2.781 259 G HA2 0.200 4.140 3.960 -0.033 0.000 0.683 259 G HA3 0.200 4.140 3.960 -0.033 0.000 0.683 259 G C -0.016 174.948 174.900 0.106 0.000 1.390 259 G CA -0.560 44.591 45.100 0.086 0.000 0.850 259 G HN 0.949 nan 8.290 nan 0.000 0.557 260 G N -0.944 107.927 108.800 0.118 0.000 2.295 260 G HA2 0.458 4.398 3.960 -0.033 0.000 0.195 260 G HA3 0.458 4.398 3.960 -0.033 0.000 0.195 260 G C -0.622 174.423 174.900 0.242 0.000 1.269 260 G CA 0.128 45.338 45.100 0.184 0.000 1.170 260 G HN 2.239 nan 8.290 nan 0.000 0.511 261 I N -0.531 120.221 120.570 0.304 0.000 2.775 261 I HA 0.702 4.853 4.170 -0.033 0.000 0.295 261 I C -1.755 174.565 176.117 0.338 0.000 1.287 261 I CA -1.108 60.368 61.300 0.292 0.000 1.029 261 I CB 1.946 40.125 38.000 0.299 0.000 1.282 261 I HN 0.815 nan 8.210 nan 0.000 0.426 262 F N 8.105 128.141 119.950 0.142 0.000 2.520 262 F HA 0.763 5.272 4.527 -0.031 0.000 0.322 262 F C -1.476 174.407 175.800 0.138 0.000 1.103 262 F CA -0.629 57.463 58.000 0.152 0.000 0.926 262 F CB 1.740 40.812 39.000 0.119 0.000 1.154 262 F HN 0.269 nan 8.300 nan 0.000 0.453 263 M N 6.894 126.010 119.600 -0.807 0.000 2.386 263 M HA 0.317 4.777 4.480 -0.033 0.000 0.293 263 M C -1.862 174.044 176.300 -0.656 0.000 1.120 263 M CA -0.555 54.387 55.300 -0.596 0.000 0.909 263 M CB 2.707 35.136 32.600 -0.284 0.000 1.661 263 M HN 0.717 nan 8.290 nan 0.000 0.452 264 Y N 3.828 123.876 120.300 -0.420 0.000 2.516 264 Y HA 0.349 4.879 4.550 -0.033 0.000 0.329 264 Y C -2.543 173.298 175.900 -0.098 0.000 1.095 264 Y CA -1.432 56.553 58.100 -0.191 0.000 1.213 264 Y CB 1.072 39.495 38.460 -0.061 0.000 1.109 264 Y HN 0.370 nan 8.280 nan 0.000 0.630 265 P HA 0.302 nan 4.420 nan 0.000 0.286 265 P C -0.510 176.854 177.300 0.106 0.000 1.293 265 P CA -0.179 62.954 63.100 0.055 0.000 0.770 265 P CB 1.298 33.008 31.700 0.015 0.000 1.206 266 A N 0.660 123.533 122.820 0.088 0.000 2.264 266 A HA 0.539 4.839 4.320 -0.033 0.000 0.304 266 A C 0.327 177.965 177.584 0.090 0.000 1.100 266 A CA -0.386 51.697 52.037 0.076 0.000 0.839 266 A CB -0.220 18.809 19.000 0.048 0.000 1.121 266 A HN 0.753 nan 8.150 nan 0.000 0.496 267 N N -0.282 118.452 118.700 0.057 0.000 3.427 267 N HA 0.380 5.100 4.740 -0.033 0.000 0.364 267 N C 0.067 175.604 175.510 0.045 0.000 1.538 267 N CA -0.687 52.401 53.050 0.064 0.000 0.662 267 N CB 0.431 38.923 38.487 0.008 0.000 1.881 267 N HN 0.437 nan 8.380 nan 0.000 0.634 268 K N -0.763 119.657 120.400 0.033 0.000 2.361 268 K HA 0.201 4.501 4.320 -0.033 0.000 0.196 268 K C 0.676 177.287 176.600 0.019 0.000 1.039 268 K CA 0.449 56.752 56.287 0.028 0.000 1.001 268 K CB 0.202 32.717 32.500 0.024 0.000 0.795 268 K HN 0.280 nan 8.250 nan 0.000 0.495 269 K N 0.169 120.577 120.400 0.013 0.000 2.284 269 K HA 0.134 4.434 4.320 -0.033 0.000 0.198 269 K C 0.365 176.971 176.600 0.010 0.000 1.048 269 K CA 0.424 56.719 56.287 0.012 0.000 0.987 269 K CB 0.803 33.312 32.500 0.015 0.000 0.800 269 K HN -0.178 nan 8.250 nan 0.000 0.486 270 S N 2.271 117.975 115.700 0.007 0.000 2.718 270 S HA 0.288 4.738 4.470 -0.033 0.000 0.294 270 S C -2.241 172.369 174.600 0.016 0.000 1.157 270 S CA -1.070 57.136 58.200 0.010 0.000 1.121 270 S CB 2.193 65.397 63.200 0.007 0.000 1.015 270 S HN -0.136 nan 8.310 nan 0.000 0.479 271 P HA -0.016 nan 4.420 nan 0.000 0.218 271 P C 0.482 177.785 177.300 0.005 0.000 1.149 271 P CA 0.989 64.096 63.100 0.012 0.000 0.817 271 P CB 0.204 31.909 31.700 0.008 0.000 0.785 272 K N -0.532 119.869 120.400 0.002 0.000 2.576 272 K HA 0.330 4.630 4.320 -0.033 0.000 0.209 272 K C 0.904 177.503 176.600 -0.001 0.000 1.049 272 K CA 0.038 56.321 56.287 -0.007 0.000 1.140 272 K CB -0.020 32.471 32.500 -0.015 0.000 0.871 272 K HN 0.089 nan 8.250 nan 0.000 0.479 273 G N 2.237 111.052 108.800 0.025 0.000 2.601 273 G HA2 -0.382 3.558 3.960 -0.033 0.000 0.261 273 G HA3 -0.382 3.558 3.960 -0.033 0.000 0.261 273 G C 0.331 175.234 174.900 0.005 0.000 1.289 273 G CA 0.554 45.692 45.100 0.064 0.000 0.920 273 G HN 0.370 nan 8.290 nan 0.000 0.571 274 K N -1.269 119.072 120.400 -0.099 0.000 2.380 274 K HA 0.336 4.636 4.320 -0.033 0.000 0.200 274 K C 1.283 177.728 176.600 -0.257 0.000 1.201 274 K CA -0.195 55.955 56.287 -0.228 0.000 0.916 274 K CB 0.039 32.301 32.500 -0.396 0.000 1.187 274 K HN 0.488 nan 8.250 nan 0.000 0.498 275 L N 3.464 124.480 121.223 -0.345 0.000 2.483 275 L HA 0.107 4.427 4.340 -0.033 0.000 0.276 275 L C -0.055 176.742 176.870 -0.122 0.000 1.213 275 L CA -0.317 54.406 54.840 -0.195 0.000 0.843 275 L CB 0.201 42.181 42.059 -0.132 0.000 1.107 275 L HN 0.106 nan 8.230 nan 0.000 0.487 276 R N 1.728 122.159 120.500 -0.115 0.000 2.298 276 R HA 0.114 4.434 4.340 -0.033 0.000 0.310 276 R C 0.671 176.788 176.300 -0.305 0.000 1.068 276 R CA -0.476 55.482 56.100 -0.237 0.000 0.957 276 R CB 0.496 30.575 30.300 -0.368 0.000 1.003 276 R HN 0.463 nan 8.270 nan 0.000 0.454 277 L N 3.764 124.839 121.223 -0.247 0.000 1.971 277 L HA -0.212 4.108 4.340 -0.033 0.000 0.215 277 L C 1.394 178.138 176.870 -0.210 0.000 1.072 277 L CA 1.907 56.641 54.840 -0.177 0.000 0.758 277 L CB -0.476 41.510 42.059 -0.121 0.000 0.889 277 L HN 0.659 nan 8.230 nan 0.000 0.433 278 L N -0.828 120.196 121.223 -0.332 0.000 1.971 278 L HA -0.262 4.059 4.340 -0.033 0.000 0.215 278 L C 2.575 179.379 176.870 -0.110 0.000 1.072 278 L CA 2.562 57.274 54.840 -0.214 0.000 0.758 278 L CB -1.428 40.502 42.059 -0.214 0.000 0.889 278 L HN 0.563 nan 8.230 nan 0.000 0.433 279 Y N -2.648 117.675 120.300 0.038 0.000 2.458 279 Y HA 0.279 4.810 4.550 -0.032 0.000 0.256 279 Y C 1.901 177.823 175.900 0.036 0.000 1.159 279 Y CA -0.393 57.733 58.100 0.044 0.000 1.261 279 Y CB -0.289 38.184 38.460 0.022 0.000 1.119 279 Y HN 0.161 nan 8.280 nan 0.000 0.524 280 E N -0.348 119.869 120.200 0.028 0.000 2.419 280 E HA 0.049 4.379 4.350 -0.033 0.000 0.197 280 E C 1.625 178.230 176.600 0.008 0.000 0.920 280 E CA 0.705 57.131 56.400 0.043 0.000 1.085 280 E CB -0.258 29.466 29.700 0.039 0.000 1.084 280 E HN 0.321 nan 8.360 nan 0.000 0.490 281 C N 1.405 120.696 119.300 -0.016 0.000 2.473 281 C HA -0.052 4.388 4.460 -0.033 0.000 0.279 281 C C 2.421 177.429 174.990 0.030 0.000 1.250 281 C CA 0.934 59.960 59.018 0.015 0.000 1.713 281 C CB -1.284 26.457 27.740 0.001 0.000 2.066 281 C HN 0.474 nan 8.230 nan 0.000 0.474 282 N N 1.180 119.895 118.700 0.025 0.000 2.061 282 N HA -0.150 4.570 4.740 -0.033 0.000 0.193 282 N C -1.048 174.494 175.510 0.055 0.000 1.030 282 N CA 1.606 54.689 53.050 0.056 0.000 0.856 282 N CB -0.890 37.644 38.487 0.078 0.000 1.023 282 N HN 0.442 nan 8.380 nan 0.000 0.424 283 P HA -0.151 nan 4.420 nan 0.000 0.214 283 P C 1.240 178.578 177.300 0.064 0.000 1.163 283 P CA 1.294 64.385 63.100 -0.015 0.000 0.889 283 P CB 0.068 31.733 31.700 -0.060 0.000 0.790 284 M N -1.088 118.540 119.600 0.047 0.000 2.159 284 M HA -0.086 4.374 4.480 -0.033 0.000 0.263 284 M C 2.104 178.451 176.300 0.078 0.000 1.063 284 M CA 1.764 57.095 55.300 0.051 0.000 1.110 284 M CB -2.154 30.440 32.600 -0.009 0.000 1.374 284 M HN -0.108 nan 8.290 nan 0.000 0.411 285 A N -1.036 121.837 122.820 0.088 0.000 1.930 285 A HA -0.200 4.100 4.320 -0.033 0.000 0.217 285 A C 2.187 179.836 177.584 0.108 0.000 1.175 285 A CA 1.263 53.353 52.037 0.089 0.000 0.627 285 A CB -1.016 18.036 19.000 0.086 0.000 0.815 285 A HN 0.471 nan 8.150 nan 0.000 0.443 286 Y N 0.548 120.848 120.300 0.001 0.000 2.133 286 Y HA -0.173 4.357 4.550 -0.034 0.000 0.287 286 Y C 2.436 178.335 175.900 -0.002 0.000 1.134 286 Y CA 1.903 59.998 58.100 -0.008 0.000 1.133 286 Y CB -0.471 37.964 38.460 -0.041 0.000 0.987 286 Y HN 0.061 nan 8.280 nan 0.000 0.502 287 V N 0.133 120.106 119.914 0.099 0.000 2.252 287 V HA -0.403 3.697 4.120 -0.033 0.000 0.249 287 V C 2.437 178.514 176.094 -0.029 0.000 1.056 287 V CA 2.336 64.652 62.300 0.026 0.000 1.022 287 V CB -0.809 31.096 31.823 0.137 0.000 0.641 287 V HN 0.459 nan 8.190 nan 0.000 0.445 288 M N -0.178 119.428 119.600 0.010 0.000 2.082 288 M HA -0.192 4.268 4.480 -0.033 0.000 0.258 288 M C 2.039 178.319 176.300 -0.034 0.000 1.069 288 M CA 1.770 57.071 55.300 0.003 0.000 1.102 288 M CB -0.790 31.829 32.600 0.032 0.000 1.336 288 M HN 0.389 nan 8.290 nan 0.000 0.404 289 E N -0.912 119.248 120.200 -0.066 0.000 2.072 289 E HA -0.165 4.166 4.350 -0.033 0.000 0.191 289 E C 1.676 178.195 176.600 -0.135 0.000 0.985 289 E CA 0.756 57.104 56.400 -0.087 0.000 0.801 289 E CB -0.054 29.595 29.700 -0.086 0.000 0.750 289 E HN 0.325 nan 8.360 nan 0.000 0.452 290 K N 0.049 120.308 120.400 -0.234 0.000 2.515 290 K HA -0.028 4.272 4.320 -0.033 0.000 0.196 290 K C 1.121 177.653 176.600 -0.113 0.000 1.038 290 K CA 0.427 56.578 56.287 -0.225 0.000 0.967 290 K CB 0.271 32.560 32.500 -0.353 0.000 0.780 290 K HN 0.032 nan 8.250 nan 0.000 0.483 291 A N -0.384 122.387 122.820 -0.081 0.000 2.503 291 A HA 0.429 4.729 4.320 -0.033 0.000 0.263 291 A C 1.070 178.637 177.584 -0.029 0.000 1.258 291 A CA 0.444 52.454 52.037 -0.045 0.000 0.936 291 A CB 0.150 19.129 19.000 -0.035 0.000 1.070 291 A HN 0.252 nan 8.150 nan 0.000 0.522 292 G N -1.399 107.382 108.800 -0.032 0.000 2.143 292 G HA2 -0.025 3.915 3.960 -0.033 0.000 0.249 292 G HA3 -0.025 3.915 3.960 -0.033 0.000 0.249 292 G C 0.680 175.578 174.900 -0.004 0.000 0.981 292 G CA 0.368 45.458 45.100 -0.016 0.000 0.665 292 G HN 1.377 nan 8.290 nan 0.000 0.528 293 G N -1.163 107.633 108.800 -0.006 0.000 2.613 293 G HA2 0.805 4.746 3.960 -0.033 0.000 0.303 293 G HA3 0.805 4.746 3.960 -0.033 0.000 0.303 293 G C -0.341 174.566 174.900 0.012 0.000 1.312 293 G CA -1.034 44.073 45.100 0.012 0.000 1.036 293 G HN 0.693 nan 8.290 nan 0.000 0.513 294 L N -0.704 120.534 121.223 0.025 0.000 2.354 294 L HA 0.761 5.081 4.340 -0.033 0.000 0.264 294 L C -0.240 176.650 176.870 0.033 0.000 1.008 294 L CA -1.106 53.747 54.840 0.023 0.000 0.819 294 L CB 2.492 44.564 42.059 0.021 0.000 1.339 294 L HN 0.659 nan 8.230 nan 0.000 0.420 295 A N 0.920 123.757 122.820 0.028 0.000 2.414 295 A HA 0.725 5.025 4.320 -0.033 0.000 0.286 295 A C -0.749 176.845 177.584 0.016 0.000 1.073 295 A CA -0.381 51.678 52.037 0.037 0.000 0.727 295 A CB 1.891 20.922 19.000 0.052 0.000 1.215 295 A HN 0.600 nan 8.150 nan 0.000 0.430 296 T N -0.207 114.346 114.554 -0.002 0.000 2.865 296 T HA 0.609 4.940 4.350 -0.033 0.000 0.294 296 T C 1.170 175.832 174.700 -0.063 0.000 1.119 296 T CA 0.543 62.621 62.100 -0.036 0.000 1.007 296 T CB 1.544 70.378 68.868 -0.056 0.000 1.225 296 T HN 1.217 nan 8.240 nan 0.000 0.515 297 T N -1.366 113.124 114.554 -0.106 0.000 3.037 297 T HA 0.440 4.770 4.350 -0.033 0.000 0.251 297 T C 1.507 176.028 174.700 -0.299 0.000 1.079 297 T CA 1.173 63.187 62.100 -0.142 0.000 1.067 297 T CB 0.095 68.889 68.868 -0.123 0.000 0.948 297 T HN 1.508 nan 8.240 nan 0.000 0.496 298 G N 1.243 109.817 108.800 -0.376 0.000 2.336 298 G HA2 -0.127 3.813 3.960 -0.033 0.000 0.194 298 G HA3 -0.127 3.813 3.960 -0.033 0.000 0.194 298 G C 0.576 175.122 174.900 -0.591 0.000 0.999 298 G CA 0.068 44.685 45.100 -0.806 0.000 0.669 298 G HN 0.503 nan 8.290 nan 0.000 0.482 299 K N 0.410 120.608 120.400 -0.337 0.000 2.603 299 K HA 0.322 4.622 4.320 -0.033 0.000 0.195 299 K C -0.175 176.360 176.600 -0.109 0.000 1.213 299 K CA 0.541 56.715 56.287 -0.188 0.000 1.084 299 K CB 1.293 33.690 32.500 -0.171 0.000 0.981 299 K HN 0.681 nan 8.250 nan 0.000 0.577 300 E N -0.609 119.530 120.200 -0.102 0.000 2.419 300 E HA 0.348 4.678 4.350 -0.033 0.000 0.285 300 E C -1.569 175.003 176.600 -0.047 0.000 1.079 300 E CA -1.000 55.365 56.400 -0.059 0.000 0.864 300 E CB 0.692 30.362 29.700 -0.050 0.000 1.216 300 E HN 0.007 nan 8.360 nan 0.000 0.428 301 A N 2.547 125.353 122.820 -0.024 0.000 2.484 301 A HA 0.266 4.566 4.320 -0.033 0.000 0.268 301 A C 1.251 178.835 177.584 0.001 0.000 1.114 301 A CA -0.138 51.894 52.037 -0.007 0.000 0.780 301 A CB 0.334 19.338 19.000 0.007 0.000 1.061 301 A HN 0.573 nan 8.150 nan 0.000 0.505 302 V N 3.737 123.654 119.914 0.004 0.000 2.370 302 V HA -0.306 3.795 4.120 -0.033 0.000 0.252 302 V C 2.327 178.441 176.094 0.032 0.000 1.068 302 V CA 2.458 64.766 62.300 0.013 0.000 1.061 302 V CB -0.836 31.001 31.823 0.024 0.000 0.656 302 V HN 0.866 nan 8.190 nan 0.000 0.455 303 L N -0.364 120.890 121.223 0.052 0.000 2.362 303 L HA -0.105 4.216 4.340 -0.033 0.000 0.219 303 L C 1.805 178.714 176.870 0.064 0.000 1.134 303 L CA 1.009 55.898 54.840 0.081 0.000 0.807 303 L CB -0.502 41.623 42.059 0.110 0.000 0.927 303 L HN 0.379 nan 8.230 nan 0.000 0.447 304 D N 0.045 120.467 120.400 0.037 0.000 2.339 304 D HA 0.157 4.777 4.640 -0.033 0.000 0.217 304 D C 0.843 177.148 176.300 0.009 0.000 1.050 304 D CA 0.279 54.294 54.000 0.025 0.000 0.856 304 D CB 0.429 41.238 40.800 0.016 0.000 0.922 304 D HN 0.264 nan 8.370 nan 0.000 0.518 305 I N 1.694 122.267 120.570 0.005 0.000 2.533 305 I HA -0.036 4.114 4.170 -0.033 0.000 0.284 305 I C 0.186 176.294 176.117 -0.015 0.000 1.109 305 I CA -0.176 61.118 61.300 -0.010 0.000 1.412 305 I CB 1.119 39.109 38.000 -0.015 0.000 1.396 305 I HN -0.354 nan 8.210 nan 0.000 0.543 306 V N 8.721 128.620 119.914 -0.024 0.000 2.348 306 V HA 0.221 4.321 4.120 -0.033 0.000 0.270 306 V C -1.931 174.136 176.094 -0.045 0.000 1.037 306 V CA -1.609 60.669 62.300 -0.038 0.000 0.872 306 V CB 0.529 32.331 31.823 -0.035 0.000 1.002 306 V HN 0.614 nan 8.190 nan 0.000 0.464 307 P HA 0.190 nan 4.420 nan 0.000 0.270 307 P C 0.735 178.001 177.300 -0.056 0.000 1.223 307 P CA 0.069 63.132 63.100 -0.062 0.000 0.785 307 P CB 0.543 32.194 31.700 -0.081 0.000 0.923 308 T N -3.887 110.638 114.554 -0.049 0.000 3.009 308 T HA 0.237 4.567 4.350 -0.033 0.000 0.267 308 T C -0.270 174.408 174.700 -0.037 0.000 0.942 308 T CA -0.039 62.037 62.100 -0.039 0.000 0.883 308 T CB -0.000 68.851 68.868 -0.028 0.000 1.192 308 T HN 0.390 nan 8.240 nan 0.000 0.524 309 D N 1.209 121.582 120.400 -0.045 0.000 2.970 309 D HA 0.299 4.919 4.640 -0.033 0.000 0.230 309 D C 1.219 177.469 176.300 -0.084 0.000 1.276 309 D CA -0.909 53.065 54.000 -0.043 0.000 0.910 309 D CB 1.386 42.181 40.800 -0.007 0.000 1.590 309 D HN 0.040 nan 8.370 nan 0.000 0.551 310 I N 1.508 121.992 120.570 -0.144 0.000 2.700 310 I HA -0.066 4.085 4.170 -0.033 0.000 0.261 310 I C 0.008 175.944 176.117 -0.301 0.000 1.219 310 I CA 1.430 62.586 61.300 -0.240 0.000 1.463 310 I CB -0.728 37.085 38.000 -0.312 0.000 1.092 310 I HN 0.409 nan 8.210 nan 0.000 0.452 311 H N 1.623 120.705 119.070 0.021 0.000 2.469 311 H HA 0.372 4.908 4.556 -0.033 0.000 0.286 311 H C 0.241 175.540 175.328 -0.048 0.000 1.106 311 H CA -0.346 55.721 56.048 0.032 0.000 1.055 311 H CB 0.103 29.919 29.762 0.090 0.000 1.618 311 H HN 0.536 nan 8.280 nan 0.000 0.559 312 Q N 1.574 121.362 119.800 -0.019 0.000 2.364 312 Q HA 0.148 4.468 4.340 -0.033 0.000 0.267 312 Q C -0.158 175.796 176.000 -0.077 0.000 0.999 312 Q CA -0.083 55.695 55.803 -0.040 0.000 0.886 312 Q CB 0.875 29.577 28.738 -0.059 0.000 1.243 312 Q HN 0.355 nan 8.270 nan 0.000 0.415 313 R N 1.127 121.597 120.500 -0.051 0.000 2.674 313 R HA 0.814 5.134 4.340 -0.033 0.000 0.266 313 R C -1.208 175.059 176.300 -0.055 0.000 1.016 313 R CA -0.515 55.547 56.100 -0.062 0.000 1.062 313 R CB 1.700 31.974 30.300 -0.044 0.000 1.142 313 R HN 0.648 nan 8.270 nan 0.000 0.517 314 A N 1.902 124.690 122.820 -0.055 0.000 2.555 314 A HA 0.492 4.792 4.320 -0.033 0.000 0.297 314 A C -2.794 174.778 177.584 -0.020 0.000 1.060 314 A CA -1.575 50.439 52.037 -0.038 0.000 0.710 314 A CB 1.619 20.594 19.000 -0.041 0.000 1.282 314 A HN 0.384 nan 8.150 nan 0.000 0.399 315 P HA 0.520 nan 4.420 nan 0.000 0.272 315 P C -0.679 176.630 177.300 0.014 0.000 1.223 315 P CA 0.039 63.150 63.100 0.019 0.000 0.784 315 P CB 0.676 32.367 31.700 -0.014 0.000 0.923 316 I N 2.078 122.678 120.570 0.049 0.000 2.627 316 I HA 0.409 4.559 4.170 -0.033 0.000 0.288 316 I C -1.595 174.542 176.117 0.033 0.000 1.202 316 I CA -0.597 60.735 61.300 0.053 0.000 1.050 316 I CB 0.917 38.982 38.000 0.108 0.000 1.264 316 I HN 0.154 nan 8.210 nan 0.000 0.429 317 I N 8.538 129.113 120.570 0.008 0.000 2.410 317 I HA 0.459 4.610 4.170 -0.033 0.000 0.286 317 I C -1.033 175.109 176.117 0.042 0.000 1.009 317 I CA -0.640 60.650 61.300 -0.017 0.000 1.111 317 I CB 1.572 39.535 38.000 -0.063 0.000 1.262 317 I HN 0.408 nan 8.210 nan 0.000 0.443 318 L N 4.411 125.701 121.223 0.113 0.000 2.397 318 L HA 1.155 5.475 4.340 -0.033 0.000 0.251 318 L C 0.005 176.963 176.870 0.147 0.000 1.064 318 L CA -0.432 54.486 54.840 0.129 0.000 0.859 318 L CB 1.373 43.529 42.059 0.163 0.000 1.468 318 L HN 0.727 nan 8.230 nan 0.000 0.411 319 G N -0.841 108.025 108.800 0.111 0.000 2.265 319 G HA2 0.081 4.021 3.960 -0.033 0.000 0.246 319 G HA3 0.081 4.021 3.960 -0.033 0.000 0.246 319 G C -0.953 173.999 174.900 0.086 0.000 1.299 319 G CA -0.435 44.731 45.100 0.110 0.000 1.117 319 G HN 0.881 nan 8.290 nan 0.000 0.485 320 S N 2.812 118.572 115.700 0.100 0.000 2.563 320 S HA 0.282 4.733 4.470 -0.033 0.000 0.294 320 S C -0.912 173.737 174.600 0.081 0.000 1.279 320 S CA 0.393 58.646 58.200 0.087 0.000 1.069 320 S CB 1.291 64.555 63.200 0.107 0.000 0.828 320 S HN 0.465 nan 8.310 nan 0.000 0.497 321 P HA -0.210 nan 4.420 nan 0.000 0.214 321 P C 1.160 178.495 177.300 0.059 0.000 1.172 321 P CA 1.396 64.525 63.100 0.049 0.000 0.925 321 P CB 0.121 31.844 31.700 0.038 0.000 0.793 322 E N -0.966 119.277 120.200 0.072 0.000 2.153 322 E HA -0.184 4.146 4.350 -0.033 0.000 0.194 322 E C 1.723 178.392 176.600 0.114 0.000 0.988 322 E CA 1.075 57.526 56.400 0.084 0.000 0.811 322 E CB -0.480 29.272 29.700 0.087 0.000 0.746 322 E HN 0.355 nan 8.360 nan 0.000 0.466 323 D N 0.193 120.683 120.400 0.150 0.000 2.103 323 D HA -0.107 4.514 4.640 -0.033 0.000 0.199 323 D C 2.109 178.463 176.300 0.090 0.000 0.978 323 D CA 0.899 55.022 54.000 0.205 0.000 0.829 323 D CB -0.073 40.903 40.800 0.293 0.000 0.981 323 D HN 0.048 nan 8.370 nan 0.000 0.464 324 V N 1.300 121.243 119.914 0.048 0.000 2.515 324 V HA -0.180 3.920 4.120 -0.033 0.000 0.250 324 V C 2.477 178.559 176.094 -0.019 0.000 1.058 324 V CA 1.624 63.913 62.300 -0.018 0.000 1.064 324 V CB -0.685 31.144 31.823 0.011 0.000 0.675 324 V HN 0.196 nan 8.190 nan 0.000 0.461 325 T N -0.571 113.994 114.554 0.019 0.000 2.812 325 T HA -0.194 4.136 4.350 -0.033 0.000 0.264 325 T C 1.875 176.593 174.700 0.030 0.000 1.042 325 T CA 1.565 63.679 62.100 0.025 0.000 1.140 325 T CB -0.162 68.727 68.868 0.036 0.000 0.870 325 T HN 0.617 nan 8.240 nan 0.000 0.445 326 E N 0.430 120.662 120.200 0.052 0.000 2.118 326 E HA -0.168 4.163 4.350 -0.033 0.000 0.195 326 E C 2.075 178.708 176.600 0.054 0.000 0.992 326 E CA 0.890 57.341 56.400 0.084 0.000 0.804 326 E CB -0.139 29.661 29.700 0.166 0.000 0.741 326 E HN 0.246 nan 8.360 nan 0.000 0.458 327 L N 0.644 121.816 121.223 -0.084 0.000 2.109 327 L HA -0.058 4.262 4.340 -0.033 0.000 0.207 327 L C 2.050 178.922 176.870 0.003 0.000 1.086 327 L CA 1.339 56.049 54.840 -0.217 0.000 0.760 327 L CB -0.365 41.353 42.059 -0.568 0.000 0.910 327 L HN 0.222 nan 8.230 nan 0.000 0.437 328 L N -0.749 120.496 121.223 0.035 0.000 2.093 328 L HA -0.191 4.129 4.340 -0.033 0.000 0.208 328 L C 2.466 179.398 176.870 0.104 0.000 1.085 328 L CA 1.233 56.128 54.840 0.092 0.000 0.755 328 L CB -0.364 41.715 42.059 0.033 0.000 0.904 328 L HN 0.345 nan 8.230 nan 0.000 0.435 329 E N 0.038 120.280 120.200 0.070 0.000 2.110 329 E HA -0.215 4.116 4.350 -0.033 0.000 0.193 329 E C 2.220 178.872 176.600 0.088 0.000 0.988 329 E CA 1.157 57.598 56.400 0.068 0.000 0.804 329 E CB -0.030 29.702 29.700 0.053 0.000 0.745 329 E HN 0.524 nan 8.360 nan 0.000 0.458 330 I N -0.128 120.493 120.570 0.086 0.000 2.286 330 I HA -0.241 3.910 4.170 -0.033 0.000 0.245 330 I C 1.982 178.188 176.117 0.149 0.000 1.104 330 I CA 0.886 62.250 61.300 0.107 0.000 1.397 330 I CB -0.220 37.792 38.000 0.019 0.000 1.072 330 I HN 0.068 nan 8.210 nan 0.000 0.417 331 Y N 1.353 121.673 120.300 0.033 0.000 2.256 331 Y HA -0.295 4.236 4.550 -0.033 0.000 0.288 331 Y C 2.704 178.644 175.900 0.068 0.000 1.155 331 Y CA 1.602 59.712 58.100 0.017 0.000 1.203 331 Y CB -0.414 38.023 38.460 -0.038 0.000 0.980 331 Y HN 0.209 nan 8.280 nan 0.000 0.530 332 Q N -0.243 119.682 119.800 0.209 0.000 2.079 332 Q HA -0.202 4.118 4.340 -0.033 0.000 0.200 332 Q C 2.278 178.338 176.000 0.100 0.000 0.974 332 Q CA 1.685 57.564 55.803 0.127 0.000 0.840 332 Q CB -0.134 28.653 28.738 0.083 0.000 0.898 332 Q HN 0.335 nan 8.270 nan 0.000 0.430 333 K N -0.350 120.108 120.400 0.096 0.000 2.148 333 K HA -0.151 4.149 4.320 -0.033 0.000 0.204 333 K C 1.422 177.991 176.600 -0.051 0.000 1.050 333 K CA 1.074 57.366 56.287 0.009 0.000 0.942 333 K CB 0.086 32.571 32.500 -0.024 0.000 0.724 333 K HN 0.384 nan 8.250 nan 0.000 0.446 334 H N -0.478 118.595 119.070 0.004 0.000 2.551 334 H HA 0.148 4.684 4.556 -0.033 0.000 0.266 334 H C 0.699 176.044 175.328 0.030 0.000 0.964 334 H CA 0.306 56.354 56.048 -0.000 0.000 1.180 334 H CB 0.430 30.169 29.762 -0.038 0.000 1.408 334 H HN 0.237 nan 8.280 nan 0.000 0.563 335 A N 0.000 122.909 122.820 0.148 0.000 2.254 335 A HA 0.000 4.300 4.320 -0.033 0.000 0.244 335 A CA 0.000 52.100 52.037 0.106 0.000 0.836 335 A CB 0.000 19.062 19.000 0.103 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486