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 3n7n_1_A DATA FIRST_RESID 3 DATA SEQUENCE PLTVYKNSVK QQIDSADLLV ANLVNENFVL SEKLDTKATE IKQLQKQIDS DATA SEQUENCE LNAQVKELKT QTSQQAENSE VIKDLYEYLC NVRVHKSYED DSGLWFDISQ DATA SEQUENCE GTHXXXXXXX XXIMDYKLGF VXXXXXVTEV IYAPVLKQRS TEELYSLQSK DATA SEQUENCE LPEYLFETLS FPLSSLNQFY NKIAKSL 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.320 177.300 0.034 0.000 1.155 3 P CA 0.000 63.115 63.100 0.025 0.000 0.800 3 P CB 0.000 31.710 31.700 0.017 0.000 0.726 4 L N 1.402 122.620 121.223 -0.008 0.000 2.447 4 L HA -0.077 4.263 4.340 0.000 0.000 0.225 4 L C 2.132 178.994 176.870 -0.013 0.000 1.148 4 L CA 2.561 57.363 54.840 -0.063 0.000 0.808 4 L CB -0.826 41.154 42.059 -0.132 0.000 0.928 4 L HN 0.530 nan 8.230 nan 0.000 0.448 5 T N -4.125 110.438 114.554 0.015 0.000 2.701 5 T HA -0.206 4.144 4.350 0.000 0.000 0.263 5 T C 1.901 176.643 174.700 0.069 0.000 1.040 5 T CA 1.784 63.903 62.100 0.031 0.000 1.147 5 T CB -0.979 67.901 68.868 0.021 0.000 0.865 5 T HN 0.130 nan 8.240 nan 0.000 0.426 6 V N 0.499 120.459 119.914 0.076 0.000 2.427 6 V HA -0.028 4.092 4.120 0.000 0.000 0.248 6 V C 2.196 178.370 176.094 0.133 0.000 1.051 6 V CA 1.993 64.342 62.300 0.082 0.000 1.048 6 V CB -0.949 30.910 31.823 0.059 0.000 0.666 6 V HN 0.738 nan 8.190 nan 0.000 0.456 7 Y N 1.696 121.997 120.300 0.001 0.000 2.081 7 Y HA -0.311 4.239 4.550 -0.000 0.000 0.280 7 Y C 2.584 178.485 175.900 0.001 0.000 1.163 7 Y CA 3.177 61.278 58.100 0.001 0.000 1.135 7 Y CB -0.586 37.875 38.460 0.001 0.000 0.970 7 Y HN 0.272 nan 8.280 nan 0.000 0.498 8 K N 0.701 121.429 120.400 0.548 0.000 2.074 8 K HA -0.275 4.045 4.320 0.000 0.000 0.209 8 K C 1.636 178.332 176.600 0.160 0.000 1.048 8 K CA 2.146 58.644 56.287 0.351 0.000 0.926 8 K CB -1.607 30.986 32.500 0.155 0.000 0.713 8 K HN 0.759 nan 8.250 nan 0.000 0.444 9 N N 0.138 118.903 118.700 0.108 0.000 2.223 9 N HA -0.160 4.580 4.740 0.000 0.000 0.185 9 N C 2.193 177.716 175.510 0.023 0.000 1.016 9 N CA 1.554 54.636 53.050 0.053 0.000 0.863 9 N CB -0.000 38.511 38.487 0.041 0.000 0.983 9 N HN 0.635 nan 8.380 nan 0.000 0.429 10 S N 0.208 115.910 115.700 0.002 0.000 2.335 10 S HA -0.091 4.379 4.470 0.000 0.000 0.216 10 S C 2.051 176.608 174.600 -0.072 0.000 1.032 10 S CA 0.995 59.164 58.200 -0.052 0.000 1.000 10 S CB -0.810 62.322 63.200 -0.113 0.000 0.928 10 S HN 0.058 nan 8.310 nan 0.000 0.434 11 V N 2.509 122.351 119.914 -0.119 0.000 2.370 11 V HA -0.222 3.898 4.120 0.000 0.000 0.252 11 V C 2.867 178.947 176.094 -0.024 0.000 1.068 11 V CA 2.388 64.630 62.300 -0.096 0.000 1.061 11 V CB -0.761 31.009 31.823 -0.087 0.000 0.656 11 V HN 0.567 nan 8.190 nan 0.000 0.455 12 K N -0.720 119.683 120.400 0.004 0.000 2.103 12 K HA -0.183 4.137 4.320 0.000 0.000 0.204 12 K C 2.189 178.790 176.600 0.001 0.000 1.052 12 K CA 1.523 57.817 56.287 0.012 0.000 0.945 12 K CB -0.001 32.515 32.500 0.026 0.000 0.722 12 K HN 0.569 nan 8.250 nan 0.000 0.443 13 Q N 0.001 119.797 119.800 -0.005 0.000 2.172 13 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 13 Q C 2.042 178.033 176.000 -0.014 0.000 0.964 13 Q CA 1.111 56.909 55.803 -0.008 0.000 0.855 13 Q CB 0.054 28.786 28.738 -0.009 0.000 0.918 13 Q HN 0.314 nan 8.270 nan 0.000 0.444 14 Q N 0.535 120.320 119.800 -0.024 0.000 2.123 14 Q HA -0.104 4.236 4.340 0.000 0.000 0.199 14 Q C 1.913 177.902 176.000 -0.019 0.000 0.966 14 Q CA 0.929 56.716 55.803 -0.028 0.000 0.845 14 Q CB 0.123 28.834 28.738 -0.045 0.000 0.907 14 Q HN 0.442 nan 8.270 nan 0.000 0.439 15 I N 1.038 121.599 120.570 -0.014 0.000 2.546 15 I HA -0.225 3.945 4.170 0.000 0.000 0.255 15 I C 1.140 177.256 176.117 -0.002 0.000 1.163 15 I CA 0.803 62.099 61.300 -0.006 0.000 1.457 15 I CB -0.113 37.887 38.000 0.000 0.000 1.092 15 I HN 0.153 nan 8.210 nan 0.000 0.434 16 D N -0.360 120.039 120.400 -0.001 0.000 2.240 16 D HA -0.091 4.549 4.640 0.000 0.000 0.206 16 D C 2.230 178.530 176.300 -0.000 0.000 0.963 16 D CA 0.915 54.915 54.000 0.001 0.000 0.863 16 D CB -0.084 40.718 40.800 0.003 0.000 0.973 16 D HN 0.086 nan 8.370 nan 0.000 0.501 17 S N 0.377 116.075 115.700 -0.003 0.000 2.371 17 S HA -0.030 4.440 4.470 0.000 0.000 0.224 17 S C 1.964 176.562 174.600 -0.003 0.000 1.029 17 S CA 1.109 59.306 58.200 -0.004 0.000 0.978 17 S CB -0.101 63.095 63.200 -0.007 0.000 0.833 17 S HN 0.191 nan 8.310 nan 0.000 0.466 18 A N 0.529 123.346 122.820 -0.005 0.000 2.209 18 A HA 0.043 4.363 4.320 0.000 0.000 0.212 18 A C 1.512 179.095 177.584 -0.001 0.000 1.158 18 A CA 1.314 53.348 52.037 -0.005 0.000 0.742 18 A CB -0.302 18.693 19.000 -0.008 0.000 0.790 18 A HN 0.543 nan 8.150 nan 0.000 0.472 19 D N -1.017 119.384 120.400 0.001 0.000 2.379 19 D HA 0.022 4.662 4.640 0.000 0.000 0.218 19 D C 1.820 178.124 176.300 0.007 0.000 1.006 19 D CA 0.662 54.665 54.000 0.004 0.000 0.893 19 D CB -0.097 40.706 40.800 0.005 0.000 1.019 19 D HN 0.446 nan 8.370 nan 0.000 0.503 20 L N 0.628 121.854 121.223 0.005 0.000 2.109 20 L HA 0.004 4.344 4.340 0.000 0.000 0.207 20 L C 1.913 178.787 176.870 0.008 0.000 1.086 20 L CA 1.139 55.983 54.840 0.007 0.000 0.760 20 L CB -0.416 41.645 42.059 0.005 0.000 0.910 20 L HN -0.023 nan 8.230 nan 0.000 0.437 21 L N -0.408 120.818 121.223 0.005 0.000 1.961 21 L HA -0.083 4.257 4.340 0.000 0.000 0.209 21 L C 2.325 179.200 176.870 0.008 0.000 1.075 21 L CA 2.175 57.018 54.840 0.005 0.000 0.749 21 L CB -1.193 40.867 42.059 0.001 0.000 0.890 21 L HN 0.054 nan 8.230 nan 0.000 0.433 22 V N 0.839 120.756 119.914 0.006 0.000 2.418 22 V HA -0.408 3.712 4.120 0.000 0.000 0.258 22 V C 2.800 178.905 176.094 0.017 0.000 1.088 22 V CA 1.979 64.284 62.300 0.008 0.000 1.091 22 V CB -1.745 30.081 31.823 0.006 0.000 0.669 22 V HN 0.741 nan 8.190 nan 0.000 0.461 23 A N 0.120 122.952 122.820 0.020 0.000 1.826 23 A HA -0.233 4.087 4.320 0.000 0.000 0.214 23 A C 2.076 179.680 177.584 0.034 0.000 1.212 23 A CA 1.992 54.047 52.037 0.029 0.000 0.605 23 A CB -0.855 18.159 19.000 0.023 0.000 0.861 23 A HN 0.569 nan 8.150 nan 0.000 0.447 24 N N -0.147 118.568 118.700 0.025 0.000 2.104 24 N HA -0.133 4.607 4.740 0.000 0.000 0.190 24 N C 1.668 177.195 175.510 0.029 0.000 1.024 24 N CA 1.546 54.612 53.050 0.026 0.000 0.853 24 N CB -0.304 38.194 38.487 0.017 0.000 1.008 24 N HN 0.423 nan 8.380 nan 0.000 0.424 25 L N -0.159 121.077 121.223 0.021 0.000 2.012 25 L HA -0.163 4.177 4.340 0.000 0.000 0.210 25 L C 1.980 178.863 176.870 0.021 0.000 1.073 25 L CA 1.321 56.170 54.840 0.015 0.000 0.748 25 L CB -0.557 41.505 42.059 0.005 0.000 0.891 25 L HN 0.125 nan 8.230 nan 0.000 0.431 26 V N 0.649 120.580 119.914 0.029 0.000 2.332 26 V HA -0.326 3.794 4.120 0.000 0.000 0.248 26 V C 2.429 178.590 176.094 0.110 0.000 1.055 26 V CA 2.103 64.428 62.300 0.042 0.000 1.038 26 V CB -0.801 31.059 31.823 0.061 0.000 0.651 26 V HN 0.592 nan 8.190 nan 0.000 0.450 27 N N 0.839 119.609 118.700 0.116 0.000 2.069 27 N HA -0.230 4.510 4.740 0.000 0.000 0.191 27 N C 1.815 177.400 175.510 0.125 0.000 1.031 27 N CA 2.383 55.516 53.050 0.138 0.000 0.852 27 N CB -0.262 38.271 38.487 0.077 0.000 1.018 27 N HN 0.704 nan 8.380 nan 0.000 0.423 28 E N -0.267 119.978 120.200 0.074 0.000 2.085 28 E HA -0.214 4.136 4.350 0.000 0.000 0.194 28 E C 1.702 178.336 176.600 0.058 0.000 0.994 28 E CA 1.302 57.735 56.400 0.055 0.000 0.801 28 E CB -0.431 29.288 29.700 0.031 0.000 0.743 28 E HN 0.467 nan 8.360 nan 0.000 0.453 29 N N 0.733 119.457 118.700 0.040 0.000 2.120 29 N HA -0.201 4.540 4.740 0.000 0.000 0.188 29 N C 1.513 177.034 175.510 0.018 0.000 1.024 29 N CA 1.155 54.202 53.050 -0.005 0.000 0.852 29 N CB -0.327 38.118 38.487 -0.069 0.000 1.003 29 N HN 0.061 nan 8.380 nan 0.000 0.424 30 F N 0.739 120.688 119.950 -0.001 0.000 2.051 30 F HA -0.067 4.460 4.527 0.000 0.000 0.296 30 F C 2.451 178.250 175.800 -0.001 0.000 1.122 30 F CA 1.030 59.029 58.000 -0.001 0.000 1.201 30 F CB -0.799 38.201 39.000 -0.001 0.000 0.978 30 F HN -0.090 nan 8.300 nan 0.000 0.472 31 V N 0.202 120.254 119.914 0.229 0.000 2.332 31 V HA -0.316 3.804 4.120 0.000 0.000 0.248 31 V C 2.489 178.635 176.094 0.087 0.000 1.055 31 V CA 1.710 64.081 62.300 0.118 0.000 1.038 31 V CB -0.845 31.021 31.823 0.073 0.000 0.651 31 V HN 0.302 nan 8.190 nan 0.000 0.450 32 L N -0.052 121.215 121.223 0.073 0.000 2.012 32 L HA -0.210 4.130 4.340 0.000 0.000 0.210 32 L C 2.779 179.674 176.870 0.041 0.000 1.073 32 L CA 2.063 56.929 54.840 0.042 0.000 0.748 32 L CB -0.658 41.416 42.059 0.024 0.000 0.891 32 L HN 0.413 nan 8.230 nan 0.000 0.431 33 S N -0.128 115.601 115.700 0.049 0.000 2.370 33 S HA -0.255 4.215 4.470 0.000 0.000 0.226 33 S C 1.880 176.517 174.600 0.061 0.000 1.033 33 S CA 1.759 59.984 58.200 0.041 0.000 1.011 33 S CB -0.239 62.978 63.200 0.028 0.000 0.852 33 S HN 0.643 nan 8.310 nan 0.000 0.457 34 E N 0.906 121.162 120.200 0.093 0.000 2.058 34 E HA -0.208 4.142 4.350 0.000 0.000 0.194 34 E C 2.147 178.774 176.600 0.044 0.000 0.997 34 E CA 1.390 57.835 56.400 0.074 0.000 0.801 34 E CB -0.430 29.315 29.700 0.075 0.000 0.746 34 E HN 0.436 nan 8.360 nan 0.000 0.450 35 K N 0.279 120.703 120.400 0.039 0.000 2.063 35 K HA -0.123 4.197 4.320 0.000 0.000 0.208 35 K C 2.316 178.929 176.600 0.021 0.000 1.048 35 K CA 1.379 57.682 56.287 0.026 0.000 0.928 35 K CB -0.307 32.207 32.500 0.023 0.000 0.713 35 K HN 0.190 nan 8.250 nan 0.000 0.442 36 L N 1.284 122.520 121.223 0.021 0.000 2.042 36 L HA -0.244 4.096 4.340 0.000 0.000 0.210 36 L C 2.077 178.955 176.870 0.014 0.000 1.076 36 L CA 1.656 56.505 54.840 0.015 0.000 0.749 36 L CB -0.263 41.803 42.059 0.012 0.000 0.893 36 L HN 0.181 nan 8.230 nan 0.000 0.432 37 D N -1.246 119.165 120.400 0.018 0.000 2.117 37 D HA -0.226 4.414 4.640 0.000 0.000 0.197 37 D C 2.135 178.443 176.300 0.013 0.000 0.987 37 D CA 1.692 55.701 54.000 0.015 0.000 0.829 37 D CB 0.046 40.858 40.800 0.020 0.000 0.961 37 D HN 0.401 nan 8.370 nan 0.000 0.460 38 T N -0.278 114.284 114.554 0.014 0.000 2.746 38 T HA -0.139 4.211 4.350 0.000 0.000 0.267 38 T C 1.811 176.516 174.700 0.009 0.000 1.039 38 T CA 1.242 63.349 62.100 0.011 0.000 1.142 38 T CB 0.007 68.881 68.868 0.011 0.000 0.866 38 T HN -0.036 nan 8.240 nan 0.000 0.444 39 K N 1.062 121.467 120.400 0.009 0.000 2.057 39 K HA 0.098 4.418 4.320 0.000 0.000 0.207 39 K C 2.594 179.197 176.600 0.006 0.000 1.049 39 K CA 1.306 57.597 56.287 0.007 0.000 0.931 39 K CB -0.958 31.546 32.500 0.007 0.000 0.714 39 K HN 0.494 nan 8.250 nan 0.000 0.440 40 A N 1.337 124.161 122.820 0.006 0.000 1.902 40 A HA -0.182 4.138 4.320 0.000 0.000 0.217 40 A C 2.419 180.006 177.584 0.005 0.000 1.181 40 A CA 2.594 54.634 52.037 0.005 0.000 0.623 40 A CB -1.088 17.915 19.000 0.005 0.000 0.818 40 A HN 0.529 nan 8.150 nan 0.000 0.443 41 T N -1.944 112.613 114.554 0.006 0.000 2.746 41 T HA -0.188 4.162 4.350 0.000 0.000 0.267 41 T C 1.727 176.429 174.700 0.004 0.000 1.039 41 T CA 1.748 63.851 62.100 0.005 0.000 1.142 41 T CB -0.392 68.480 68.868 0.006 0.000 0.866 41 T HN 0.580 nan 8.240 nan 0.000 0.444 42 E N 0.197 120.399 120.200 0.004 0.000 2.077 42 E HA -0.055 4.295 4.350 0.000 0.000 0.193 42 E C 2.142 178.744 176.600 0.003 0.000 0.989 42 E CA 1.201 57.603 56.400 0.004 0.000 0.800 42 E CB -0.272 29.430 29.700 0.004 0.000 0.746 42 E HN 0.658 nan 8.360 nan 0.000 0.452 43 I N 0.767 121.338 120.570 0.003 0.000 2.226 43 I HA -0.278 3.892 4.170 0.000 0.000 0.245 43 I C 2.276 178.395 176.117 0.002 0.000 1.100 43 I CA 1.227 62.529 61.300 0.003 0.000 1.374 43 I CB 0.029 38.031 38.000 0.002 0.000 1.057 43 I HN -0.022 nan 8.210 nan 0.000 0.413 44 K N 1.084 121.486 120.400 0.003 0.000 2.057 44 K HA -0.221 4.099 4.320 0.000 0.000 0.207 44 K C 2.071 178.672 176.600 0.002 0.000 1.049 44 K CA 1.786 58.075 56.287 0.002 0.000 0.931 44 K CB -0.390 32.111 32.500 0.003 0.000 0.714 44 K HN 0.461 nan 8.250 nan 0.000 0.440 45 Q N -0.279 119.523 119.800 0.002 0.000 2.124 45 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 45 Q C 2.047 178.048 176.000 0.002 0.000 0.977 45 Q CA 1.301 57.105 55.803 0.002 0.000 0.850 45 Q CB -0.091 28.648 28.738 0.002 0.000 0.901 45 Q HN 0.258 nan 8.270 nan 0.000 0.429 46 L N 0.292 121.516 121.223 0.002 0.000 2.083 46 L HA -0.252 4.088 4.340 0.000 0.000 0.209 46 L C 2.444 179.315 176.870 0.001 0.000 1.083 46 L CA 1.429 56.270 54.840 0.002 0.000 0.752 46 L CB -0.356 41.704 42.059 0.002 0.000 0.899 46 L HN 0.384 nan 8.230 nan 0.000 0.433 47 Q N -0.033 119.768 119.800 0.001 0.000 2.084 47 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 47 Q C 2.213 178.214 176.000 0.001 0.000 0.978 47 Q CA 1.610 57.413 55.803 0.001 0.000 0.844 47 Q CB 0.152 28.891 28.738 0.001 0.000 0.898 47 Q HN 0.317 nan 8.270 nan 0.000 0.426 48 K N -0.030 120.370 120.400 0.001 0.000 2.020 48 K HA -0.264 4.056 4.320 0.000 0.000 0.212 48 K C 2.182 178.782 176.600 0.001 0.000 1.050 48 K CA 1.755 58.042 56.287 0.001 0.000 0.929 48 K CB -0.161 32.339 32.500 0.001 0.000 0.714 48 K HN 0.297 nan 8.250 nan 0.000 0.443 49 Q N 0.757 120.558 119.800 0.001 0.000 2.077 49 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 49 Q C 2.147 178.147 176.000 0.001 0.000 0.989 49 Q CA 1.453 57.257 55.803 0.001 0.000 0.853 49 Q CB -0.078 28.661 28.738 0.001 0.000 0.907 49 Q HN 0.325 nan 8.270 nan 0.000 0.418 50 I N 1.060 121.631 120.570 0.001 0.000 2.118 50 I HA -0.356 3.814 4.170 0.000 0.000 0.241 50 I C 1.665 177.783 176.117 0.001 0.000 1.070 50 I CA 1.602 62.903 61.300 0.001 0.000 1.327 50 I CB -0.429 37.571 38.000 0.001 0.000 1.034 50 I HN 0.320 nan 8.210 nan 0.000 0.405 51 D N 0.066 120.466 120.400 0.001 0.000 2.149 51 D HA -0.189 4.451 4.640 0.000 0.000 0.198 51 D C 2.241 178.541 176.300 0.001 0.000 0.990 51 D CA 1.709 55.710 54.000 0.001 0.000 0.839 51 D CB -0.338 40.462 40.800 0.001 0.000 0.948 51 D HN 0.311 nan 8.370 nan 0.000 0.460 52 S N 0.252 115.953 115.700 0.001 0.000 2.356 52 S HA -0.105 4.365 4.470 0.000 0.000 0.223 52 S C 2.160 176.761 174.600 0.001 0.000 1.032 52 S CA 0.605 58.806 58.200 0.001 0.000 1.005 52 S CB -0.351 62.850 63.200 0.001 0.000 0.867 52 S HN 0.211 nan 8.310 nan 0.000 0.449 53 L N 1.248 122.472 121.223 0.001 0.000 2.083 53 L HA -0.114 4.226 4.340 0.000 0.000 0.209 53 L C 2.502 179.372 176.870 0.001 0.000 1.083 53 L CA 1.488 56.328 54.840 0.001 0.000 0.752 53 L CB -1.105 40.955 42.059 0.001 0.000 0.899 53 L HN 0.355 nan 8.230 nan 0.000 0.433 54 N N 0.458 119.158 118.700 0.000 0.000 2.104 54 N HA -0.158 4.582 4.740 0.000 0.000 0.190 54 N C 1.867 177.377 175.510 0.000 0.000 1.024 54 N CA 1.597 54.647 53.050 0.000 0.000 0.853 54 N CB -0.341 38.146 38.487 0.000 0.000 1.008 54 N HN 0.316 nan 8.380 nan 0.000 0.424 55 A N 0.923 123.743 122.820 0.001 0.000 1.835 55 A HA -0.245 4.075 4.320 0.000 0.000 0.215 55 A C 2.152 179.737 177.584 0.001 0.000 1.199 55 A CA 1.904 53.942 52.037 0.001 0.000 0.615 55 A CB -1.092 17.909 19.000 0.001 0.000 0.838 55 A HN 0.420 nan 8.150 nan 0.000 0.444 56 Q N -0.468 119.332 119.800 0.001 0.000 2.082 56 Q HA -0.213 4.127 4.340 0.000 0.000 0.211 56 Q C 1.976 177.976 176.000 0.001 0.000 1.002 56 Q CA 2.651 58.455 55.803 0.001 0.000 0.868 56 Q CB -0.433 28.306 28.738 0.001 0.000 0.931 56 Q HN 0.346 nan 8.270 nan 0.000 0.414 57 V N 0.765 120.679 119.914 0.001 0.000 2.255 57 V HA -0.319 3.801 4.120 0.000 0.000 0.247 57 V C 2.330 178.424 176.094 0.001 0.000 1.051 57 V CA 2.385 64.686 62.300 0.001 0.000 1.018 57 V CB -0.455 31.368 31.823 0.000 0.000 0.641 57 V HN 0.415 nan 8.190 nan 0.000 0.445 58 K N -0.625 119.775 120.400 0.001 0.000 2.044 58 K HA -0.263 4.057 4.320 0.000 0.000 0.210 58 K C 2.106 178.706 176.600 0.001 0.000 1.049 58 K CA 2.186 58.474 56.287 0.001 0.000 0.927 58 K CB -0.223 32.278 32.500 0.001 0.000 0.713 58 K HN 0.569 nan 8.250 nan 0.000 0.443 59 E N 0.358 120.558 120.200 0.001 0.000 2.106 59 E HA -0.174 4.176 4.350 0.000 0.000 0.192 59 E C 1.874 178.475 176.600 0.001 0.000 0.984 59 E CA 0.596 56.997 56.400 0.001 0.000 0.806 59 E CB 0.014 29.715 29.700 0.001 0.000 0.750 59 E HN 0.070 nan 8.360 nan 0.000 0.458 60 L N 1.352 122.575 121.223 0.001 0.000 2.191 60 L HA -0.170 4.170 4.340 0.000 0.000 0.212 60 L C 1.803 178.673 176.870 0.001 0.000 1.103 60 L CA 1.733 56.574 54.840 0.001 0.000 0.769 60 L CB -0.101 41.959 42.059 0.001 0.000 0.908 60 L HN -0.066 nan 8.230 nan 0.000 0.438 61 K N -1.929 118.472 120.400 0.001 0.000 2.167 61 K HA -0.041 4.279 4.320 0.000 0.000 0.203 61 K C 1.831 178.432 176.600 0.001 0.000 1.052 61 K CA 1.440 57.728 56.287 0.001 0.000 0.956 61 K CB -0.007 32.494 32.500 0.001 0.000 0.735 61 K HN 0.324 nan 8.250 nan 0.000 0.451 62 T N 1.181 115.736 114.554 0.001 0.000 2.770 62 T HA -0.118 4.232 4.350 0.000 0.000 0.263 62 T C 1.773 176.474 174.700 0.002 0.000 1.039 62 T CA 1.027 63.128 62.100 0.002 0.000 1.142 62 T CB -0.124 68.745 68.868 0.001 0.000 0.868 62 T HN 0.229 nan 8.240 nan 0.000 0.435 63 Q N 0.838 120.639 119.800 0.002 0.000 2.096 63 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 63 Q C 2.773 178.774 176.000 0.002 0.000 0.982 63 Q CA 1.862 57.666 55.803 0.002 0.000 0.850 63 Q CB -0.513 28.226 28.738 0.002 0.000 0.901 63 Q HN 0.729 nan 8.270 nan 0.000 0.422 64 T N -1.358 113.198 114.554 0.002 0.000 2.746 64 T HA -0.188 4.162 4.350 0.000 0.000 0.267 64 T C 2.103 176.805 174.700 0.003 0.000 1.039 64 T CA 1.486 63.588 62.100 0.002 0.000 1.142 64 T CB -0.566 68.303 68.868 0.002 0.000 0.866 64 T HN 0.347 nan 8.240 nan 0.000 0.444 65 S N 1.295 116.997 115.700 0.003 0.000 2.368 65 S HA -0.200 4.270 4.470 0.000 0.000 0.225 65 S C 2.318 176.921 174.600 0.005 0.000 1.030 65 S CA 1.293 59.495 58.200 0.004 0.000 0.999 65 S CB -0.717 62.485 63.200 0.004 0.000 0.844 65 S HN 0.410 nan 8.310 nan 0.000 0.459 66 Q N 1.471 121.273 119.800 0.004 0.000 2.084 66 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 66 Q C 2.290 178.293 176.000 0.004 0.000 0.978 66 Q CA 2.109 57.914 55.803 0.003 0.000 0.844 66 Q CB -0.751 27.989 28.738 0.002 0.000 0.898 66 Q HN 0.844 nan 8.270 nan 0.000 0.426 67 Q N -1.144 118.658 119.800 0.004 0.000 2.084 67 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 67 Q C 1.811 177.815 176.000 0.007 0.000 0.978 67 Q CA 1.504 57.310 55.803 0.005 0.000 0.844 67 Q CB -0.240 28.501 28.738 0.005 0.000 0.898 67 Q HN 0.446 nan 8.270 nan 0.000 0.426 68 A N 0.807 123.632 122.820 0.008 0.000 1.902 68 A HA -0.247 4.073 4.320 0.000 0.000 0.217 68 A C 1.900 179.492 177.584 0.013 0.000 1.181 68 A CA 1.625 53.668 52.037 0.010 0.000 0.623 68 A CB -0.713 18.292 19.000 0.009 0.000 0.818 68 A HN 0.585 nan 8.150 nan 0.000 0.443 69 E N 0.126 120.332 120.200 0.010 0.000 2.070 69 E HA -0.245 4.105 4.350 0.000 0.000 0.197 69 E C 1.609 178.215 176.600 0.011 0.000 1.004 69 E CA 1.517 57.923 56.400 0.011 0.000 0.805 69 E CB -0.168 29.537 29.700 0.008 0.000 0.744 69 E HN 0.663 nan 8.360 nan 0.000 0.451 70 N N 0.153 118.857 118.700 0.007 0.000 2.223 70 N HA -0.102 4.638 4.740 0.000 0.000 0.185 70 N C 1.911 177.426 175.510 0.009 0.000 1.016 70 N CA 0.912 53.964 53.050 0.003 0.000 0.863 70 N CB -0.393 38.094 38.487 0.000 0.000 0.983 70 N HN 0.001 nan 8.380 nan 0.000 0.429 71 S N 1.387 117.097 115.700 0.017 0.000 2.356 71 S HA -0.098 4.372 4.470 0.000 0.000 0.223 71 S C 1.799 176.421 174.600 0.036 0.000 1.032 71 S CA 1.028 59.244 58.200 0.028 0.000 1.005 71 S CB -0.095 63.120 63.200 0.025 0.000 0.867 71 S HN 0.469 nan 8.310 nan 0.000 0.449 72 E N 0.564 120.783 120.200 0.031 0.000 2.072 72 E HA -0.069 4.281 4.350 0.000 0.000 0.191 72 E C 2.098 178.724 176.600 0.042 0.000 0.985 72 E CA 1.036 57.459 56.400 0.039 0.000 0.801 72 E CB -0.263 29.457 29.700 0.034 0.000 0.750 72 E HN 0.255 nan 8.360 nan 0.000 0.452 73 V N 2.066 121.996 119.914 0.028 0.000 2.343 73 V HA -0.246 3.874 4.120 0.000 0.000 0.247 73 V C 2.291 178.387 176.094 0.003 0.000 1.051 73 V CA 1.393 63.706 62.300 0.022 0.000 1.036 73 V CB -0.410 31.416 31.823 0.005 0.000 0.654 73 V HN 0.295 nan 8.190 nan 0.000 0.451 74 I N -0.287 120.273 120.570 -0.016 0.000 2.226 74 I HA -0.250 3.920 4.170 0.000 0.000 0.245 74 I C 2.507 178.603 176.117 -0.035 0.000 1.100 74 I CA 1.645 62.896 61.300 -0.082 0.000 1.374 74 I CB -0.597 37.378 38.000 -0.042 0.000 1.057 74 I HN 0.345 nan 8.210 nan 0.000 0.413 75 K N 0.573 121.018 120.400 0.075 0.000 2.057 75 K HA -0.178 4.142 4.320 0.000 0.000 0.207 75 K C 1.686 178.352 176.600 0.110 0.000 1.049 75 K CA 1.401 57.771 56.287 0.139 0.000 0.931 75 K CB -0.138 32.423 32.500 0.101 0.000 0.714 75 K HN 0.242 nan 8.250 nan 0.000 0.440 76 D N 0.968 121.422 120.400 0.089 0.000 2.178 76 D HA -0.126 4.514 4.640 0.000 0.000 0.202 76 D C 1.813 178.255 176.300 0.238 0.000 0.974 76 D CA 0.624 54.699 54.000 0.125 0.000 0.841 76 D CB -0.084 40.838 40.800 0.204 0.000 0.953 76 D HN 0.029 nan 8.370 nan 0.000 0.478 77 L N 0.011 121.327 121.223 0.154 0.000 1.961 77 L HA -0.210 4.130 4.340 0.000 0.000 0.210 77 L C 2.097 179.057 176.870 0.151 0.000 1.072 77 L CA 1.622 56.538 54.840 0.126 0.000 0.749 77 L CB -0.984 41.008 42.059 -0.111 0.000 0.889 77 L HN -0.056 nan 8.230 nan 0.000 0.432 78 Y N 0.916 121.262 120.300 0.076 0.000 2.096 78 Y HA -0.347 4.203 4.550 -0.000 0.000 0.278 78 Y C 2.831 178.744 175.900 0.022 0.000 1.192 78 Y CA 2.008 60.132 58.100 0.040 0.000 1.143 78 Y CB -1.030 37.438 38.460 0.014 0.000 0.963 78 Y HN 0.504 nan 8.280 nan 0.000 0.505 79 E N -0.746 119.537 120.200 0.137 0.000 2.118 79 E HA -0.259 4.091 4.350 0.000 0.000 0.195 79 E C 1.712 178.265 176.600 -0.078 0.000 0.992 79 E CA 1.633 58.012 56.400 -0.036 0.000 0.804 79 E CB -0.405 29.188 29.700 -0.179 0.000 0.741 79 E HN 0.602 nan 8.360 nan 0.000 0.458 80 Y N -0.351 119.995 120.300 0.078 0.000 2.457 80 Y HA -0.028 4.522 4.550 -0.000 0.000 0.292 80 Y C 2.015 177.955 175.900 0.068 0.000 1.125 80 Y CA 0.796 58.931 58.100 0.058 0.000 1.254 80 Y CB 0.124 38.606 38.460 0.036 0.000 1.012 80 Y HN 0.158 nan 8.280 nan 0.000 0.555 81 L N -2.642 118.713 121.223 0.221 0.000 2.575 81 L HA 0.217 4.557 4.340 0.000 0.000 0.228 81 L C 0.992 177.965 176.870 0.172 0.000 1.075 81 L CA 1.075 56.023 54.840 0.181 0.000 0.867 81 L CB 0.241 42.404 42.059 0.172 0.000 1.097 81 L HN 0.056 nan 8.230 nan 0.000 0.485 82 C N 0.222 119.628 119.300 0.177 0.000 3.491 82 C HA 0.360 4.820 4.460 0.000 0.000 0.298 82 C C 1.159 176.251 174.990 0.170 0.000 1.424 82 C CA -0.133 58.994 59.018 0.182 0.000 1.772 82 C CB -1.598 26.213 27.740 0.119 0.000 2.447 82 C HN 0.710 nan 8.230 nan 0.000 0.670 83 N N 0.202 118.969 118.700 0.111 0.000 2.693 83 N HA -0.193 4.547 4.740 0.000 0.000 0.249 83 N C -0.489 175.064 175.510 0.072 0.000 1.119 83 N CA 0.713 53.806 53.050 0.072 0.000 0.717 83 N CB -0.461 38.069 38.487 0.071 0.000 1.071 83 N HN 0.459 nan 8.380 nan 0.000 0.555 84 V N 0.021 119.972 119.914 0.062 0.000 2.623 84 V HA 0.541 4.661 4.120 0.000 0.000 0.304 84 V C -0.946 175.124 176.094 -0.040 0.000 1.054 84 V CA -0.723 61.592 62.300 0.025 0.000 0.882 84 V CB 1.870 33.736 31.823 0.072 0.000 1.002 84 V HN 0.079 nan 8.190 nan 0.000 0.424 85 R N 4.276 124.714 120.500 -0.105 0.000 2.534 85 R HA 0.628 4.968 4.340 0.000 0.000 0.301 85 R C -1.388 174.767 176.300 -0.242 0.000 0.961 85 R CA -0.670 55.348 56.100 -0.136 0.000 0.871 85 R CB 2.339 32.563 30.300 -0.126 0.000 1.170 85 R HN 0.612 nan 8.270 nan 0.000 0.446 86 V N 5.874 125.708 119.914 -0.132 0.000 2.372 86 V HA 0.036 4.156 4.120 0.000 0.000 0.261 86 V C 1.089 177.154 176.094 -0.048 0.000 1.055 86 V CA -0.074 62.174 62.300 -0.087 0.000 0.930 86 V CB 0.666 32.508 31.823 0.032 0.000 1.031 86 V HN 0.770 nan 8.190 nan 0.000 0.479 87 H N 4.132 123.224 119.070 0.036 0.000 2.270 87 H HA 0.016 4.572 4.556 0.000 0.000 0.299 87 H C 0.809 176.149 175.328 0.020 0.000 1.077 87 H CA 1.257 57.322 56.048 0.029 0.000 1.294 87 H CB 0.286 30.069 29.762 0.034 0.000 1.371 87 H HN 0.567 nan 8.280 nan 0.000 0.491 88 K N -0.333 120.164 120.400 0.162 0.000 2.175 88 K HA 0.514 4.834 4.320 0.000 0.000 0.257 88 K C -0.764 175.780 176.600 -0.094 0.000 1.026 88 K CA -0.786 55.540 56.287 0.064 0.000 0.866 88 K CB 2.191 34.769 32.500 0.130 0.000 1.474 88 K HN 0.162 nan 8.250 nan 0.000 0.442 89 S N -0.163 115.483 115.700 -0.090 0.000 2.605 89 S HA 0.445 4.915 4.470 0.000 0.000 0.279 89 S C -1.342 173.254 174.600 -0.005 0.000 1.166 89 S CA -1.030 56.979 58.200 -0.319 0.000 0.975 89 S CB -0.104 62.668 63.200 -0.713 0.000 1.111 89 S HN 0.611 nan 8.310 nan 0.000 0.465 90 Y N 0.486 120.767 120.300 -0.032 0.000 2.621 90 Y HA 0.840 5.390 4.550 0.000 0.000 0.334 90 Y C 0.048 176.013 175.900 0.109 0.000 1.074 90 Y CA -1.075 57.041 58.100 0.026 0.000 1.149 90 Y CB 1.195 39.666 38.460 0.018 0.000 1.302 90 Y HN 0.806 nan 8.280 nan 0.000 0.501 91 E N 0.558 120.889 120.200 0.219 0.000 2.914 91 E HA 0.189 4.539 4.350 0.000 0.000 0.246 91 E C -1.698 175.013 176.600 0.185 0.000 1.146 91 E CA -0.753 55.756 56.400 0.183 0.000 0.803 91 E CB 0.222 29.983 29.700 0.103 0.000 1.409 91 E HN 0.591 nan 8.360 nan 0.000 0.392 92 D N 4.922 125.460 120.400 0.230 0.000 2.455 92 D HA 0.066 4.706 4.640 0.000 0.000 0.234 92 D C 0.058 176.441 176.300 0.139 0.000 1.224 92 D CA 0.329 54.419 54.000 0.150 0.000 0.999 92 D CB 0.411 41.267 40.800 0.094 0.000 1.072 92 D HN 0.478 nan 8.370 nan 0.000 0.514 93 D N 0.145 120.608 120.400 0.105 0.000 3.996 93 D HA -0.238 4.402 4.640 0.000 0.000 0.140 93 D C 0.383 176.753 176.300 0.116 0.000 0.829 93 D CA 1.236 55.290 54.000 0.089 0.000 1.111 93 D CB -1.133 39.712 40.800 0.075 0.000 0.516 93 D HN 0.403 nan 8.370 nan 0.000 0.517 94 S N 1.350 117.125 115.700 0.125 0.000 2.430 94 S HA 0.451 4.921 4.470 0.000 0.000 0.282 94 S C 0.362 175.095 174.600 0.221 0.000 1.186 94 S CA 0.943 59.225 58.200 0.136 0.000 1.060 94 S CB -0.248 63.017 63.200 0.108 0.000 0.966 94 S HN 1.311 nan 8.310 nan 0.000 0.501 95 G N 3.728 112.643 108.800 0.192 0.000 2.911 95 G HA2 -0.040 3.920 3.960 0.000 0.000 0.686 95 G HA3 -0.040 3.920 3.960 0.000 0.000 0.686 95 G C -1.136 173.935 174.900 0.285 0.000 1.136 95 G CA -0.587 44.631 45.100 0.197 0.000 0.764 95 G HN 0.979 nan 8.290 nan 0.000 0.626 96 L N 0.123 121.425 121.223 0.132 0.000 2.352 96 L HA 0.940 5.280 4.340 0.000 0.000 0.269 96 L C -0.133 176.797 176.870 0.099 0.000 1.034 96 L CA -0.986 53.970 54.840 0.193 0.000 0.806 96 L CB 1.415 43.555 42.059 0.135 0.000 1.244 96 L HN 0.604 nan 8.230 nan 0.000 0.447 97 W N 0.814 122.050 121.300 -0.106 0.000 3.032 97 W HA 0.690 5.350 4.660 -0.000 0.000 0.335 97 W C -1.226 175.398 176.519 0.175 0.000 1.154 97 W CA -0.399 56.887 57.345 -0.099 0.000 1.204 97 W CB 1.363 30.343 29.460 -0.800 0.000 1.416 97 W HN 0.099 nan 8.180 nan 0.000 0.521 98 F N 1.830 121.794 119.950 0.022 0.000 2.557 98 F HA 0.260 4.787 4.527 -0.000 0.000 0.316 98 F C 0.328 176.218 175.800 0.150 0.000 1.141 98 F CA -1.357 56.674 58.000 0.052 0.000 0.922 98 F CB 1.633 40.625 39.000 -0.014 0.000 1.194 98 F HN 0.066 nan 8.300 nan 0.000 0.443 99 D N 3.503 124.114 120.400 0.352 0.000 2.357 99 D HA 0.443 5.083 4.640 0.000 0.000 0.242 99 D C -0.211 176.121 176.300 0.053 0.000 1.153 99 D CA 0.448 54.604 54.000 0.259 0.000 0.918 99 D CB 1.698 42.700 40.800 0.336 0.000 1.181 99 D HN 0.201 nan 8.370 nan 0.000 0.435 100 I N 0.089 120.559 120.570 -0.167 0.000 2.827 100 I HA 0.148 4.318 4.170 0.000 0.000 0.298 100 I C -0.593 175.253 176.117 -0.452 0.000 1.235 100 I CA -0.518 60.528 61.300 -0.424 0.000 1.021 100 I CB 2.023 39.633 38.000 -0.651 0.000 1.259 100 I HN 0.101 nan 8.210 nan 0.000 0.427 101 S N 3.937 119.394 115.700 -0.406 0.000 2.707 101 S HA 0.466 4.936 4.470 0.000 0.000 0.303 101 S C -0.713 173.815 174.600 -0.120 0.000 1.132 101 S CA -0.494 57.583 58.200 -0.205 0.000 1.046 101 S CB 2.041 65.183 63.200 -0.097 0.000 1.004 101 S HN 0.646 nan 8.310 nan 0.000 0.483 102 Q N 2.329 122.110 119.800 -0.031 0.000 2.399 102 Q HA 0.801 5.141 4.340 0.000 0.000 0.276 102 Q C -0.085 175.946 176.000 0.052 0.000 1.098 102 Q CA -0.327 55.506 55.803 0.051 0.000 0.827 102 Q CB 1.800 30.633 28.738 0.157 0.000 1.386 102 Q HN 0.921 nan 8.270 nan 0.000 0.443 103 G N 0.401 109.225 108.800 0.040 0.000 2.343 103 G HA2 0.039 3.999 3.960 0.000 0.000 0.562 103 G HA3 0.039 3.999 3.960 0.000 0.000 0.562 103 G C -1.052 173.857 174.900 0.015 0.000 1.269 103 G CA -0.370 44.741 45.100 0.018 0.000 1.011 103 G HN 0.941 nan 8.290 nan 0.000 0.498 104 T N -3.067 111.492 114.554 0.009 0.000 2.807 104 T HA 0.797 5.147 4.350 0.000 0.000 0.279 104 T C 0.776 175.485 174.700 0.015 0.000 0.993 104 T CA 1.190 63.297 62.100 0.013 0.000 0.970 104 T CB 0.493 69.367 68.868 0.010 0.000 0.950 104 T HN 2.379 nan 8.240 nan 0.000 0.441 116 M N 6.067 125.714 119.600 0.078 0.000 2.085 116 M HA 0.495 4.975 4.480 0.000 0.000 0.309 116 M C -1.692 174.717 176.300 0.182 0.000 0.947 116 M CA -0.136 55.238 55.300 0.123 0.000 0.918 116 M CB 1.007 33.676 32.600 0.115 0.000 1.504 116 M HN 0.263 nan 8.290 nan 0.000 0.420 117 D N 5.436 125.926 120.400 0.150 0.000 2.304 117 D HA 0.444 5.084 4.640 0.000 0.000 0.250 117 D C -0.947 175.495 176.300 0.237 0.000 1.107 117 D CA 0.601 54.666 54.000 0.108 0.000 0.885 117 D CB 0.553 41.424 40.800 0.118 0.000 1.192 117 D HN 0.639 nan 8.370 nan 0.000 0.436 118 Y N -1.594 118.794 120.300 0.146 0.000 2.905 118 Y HA 0.582 5.132 4.550 -0.000 0.000 0.322 118 Y C -1.044 174.965 175.900 0.182 0.000 1.455 118 Y CA -1.266 56.908 58.100 0.123 0.000 1.083 118 Y CB 1.236 39.764 38.460 0.114 0.000 1.473 118 Y HN -0.006 nan 8.280 nan 0.000 0.449 119 K N 1.047 121.770 120.400 0.537 0.000 2.385 119 K HA 0.765 5.085 4.320 0.000 0.000 0.248 119 K C -1.795 175.104 176.600 0.497 0.000 0.955 119 K CA -0.880 55.692 56.287 0.475 0.000 0.816 119 K CB 2.839 35.639 32.500 0.499 0.000 1.250 119 K HN 0.637 nan 8.250 nan 0.000 0.434 120 L N 0.837 122.292 121.223 0.387 0.000 2.410 120 L HA 0.565 4.905 4.340 0.000 0.000 0.270 120 L C 0.023 176.860 176.870 -0.056 0.000 0.983 120 L CA -1.021 53.913 54.840 0.157 0.000 0.822 120 L CB 2.162 44.366 42.059 0.241 0.000 1.285 120 L HN 0.737 nan 8.230 nan 0.000 0.409 121 G N 1.603 110.037 108.800 -0.611 0.000 2.420 121 G HA2 0.760 4.720 3.960 0.000 0.000 0.331 121 G HA3 0.760 4.720 3.960 0.000 0.000 0.331 121 G C -1.351 173.215 174.900 -0.556 0.000 1.168 121 G CA -0.354 44.054 45.100 -1.153 0.000 0.936 121 G HN 0.380 nan 8.290 nan 0.000 0.479 122 F N 1.402 120.937 119.950 -0.691 0.000 2.499 122 F HA 0.499 5.026 4.527 -0.000 0.000 0.333 122 F C 0.139 175.777 175.800 -0.270 0.000 1.138 122 F CA -0.955 56.801 58.000 -0.408 0.000 0.945 122 F CB 2.436 41.249 39.000 -0.312 0.000 1.181 122 F HN 0.220 nan 8.300 nan 0.000 0.435 130 T N -0.747 113.782 114.554 -0.042 0.000 2.821 130 T HA 0.896 5.246 4.350 0.000 0.000 0.306 130 T C -1.489 173.147 174.700 -0.106 0.000 1.313 130 T CA -0.452 61.614 62.100 -0.057 0.000 1.012 130 T CB 2.901 71.746 68.868 -0.039 0.000 1.298 130 T HN 1.313 nan 8.240 nan 0.000 0.502 131 E N 0.648 120.746 120.200 -0.171 0.000 2.409 131 E HA 0.555 4.905 4.350 0.000 0.000 0.280 131 E C -1.990 174.337 176.600 -0.454 0.000 1.079 131 E CA -0.696 55.545 56.400 -0.264 0.000 0.840 131 E CB 2.188 31.763 29.700 -0.208 0.000 1.309 131 E HN 0.663 nan 8.360 nan 0.000 0.447 132 V N 1.852 121.380 119.914 -0.644 0.000 3.126 132 V HA 0.664 4.784 4.120 0.000 0.000 0.314 132 V C -0.247 175.265 176.094 -0.970 0.000 1.138 132 V CA -0.795 60.918 62.300 -0.977 0.000 1.034 132 V CB 1.985 33.113 31.823 -1.159 0.000 1.075 132 V HN 0.631 nan 8.190 nan 0.000 0.442 133 I N 1.709 121.737 120.570 -0.903 0.000 2.548 133 I HA 0.347 4.517 4.170 0.000 0.000 0.287 133 I C -1.804 174.068 176.117 -0.408 0.000 1.103 133 I CA -0.470 60.458 61.300 -0.621 0.000 1.049 133 I CB 1.982 39.697 38.000 -0.474 0.000 1.232 133 I HN 0.725 nan 8.210 nan 0.000 0.429 134 Y N 7.148 127.209 120.300 -0.397 0.000 2.328 134 Y HA 0.818 5.368 4.550 -0.000 0.000 0.337 134 Y C -0.685 175.245 175.900 0.050 0.000 0.966 134 Y CA -0.618 57.411 58.100 -0.118 0.000 1.136 134 Y CB 1.397 39.840 38.460 -0.029 0.000 1.170 134 Y HN 0.581 nan 8.280 nan 0.000 0.470 135 A N 8.037 130.562 122.820 -0.492 0.000 2.356 135 A HA 0.717 5.037 4.320 0.000 0.000 0.310 135 A C -3.081 174.235 177.584 -0.446 0.000 1.075 135 A CA -2.116 49.699 52.037 -0.370 0.000 0.746 135 A CB 1.121 20.125 19.000 0.008 0.000 1.221 135 A HN 0.603 nan 8.150 nan 0.000 0.443 136 P HA 0.325 nan 4.420 nan 0.000 0.271 136 P C -0.752 176.571 177.300 0.039 0.000 1.216 136 P CA -0.020 63.001 63.100 -0.132 0.000 0.776 136 P CB 1.069 32.755 31.700 -0.023 0.000 0.881 137 V N 4.880 124.863 119.914 0.115 0.000 2.357 137 V HA 0.241 4.361 4.120 0.000 0.000 0.281 137 V C 0.589 176.753 176.094 0.117 0.000 1.015 137 V CA -0.151 62.222 62.300 0.121 0.000 0.827 137 V CB 0.801 32.711 31.823 0.145 0.000 1.018 137 V HN 0.430 nan 8.190 nan 0.000 0.432 138 L N 2.964 124.250 121.223 0.106 0.000 3.267 138 L HA 0.360 4.700 4.340 0.000 0.000 0.289 138 L C 1.857 178.776 176.870 0.080 0.000 1.260 138 L CA -0.361 54.541 54.840 0.105 0.000 1.034 138 L CB 0.179 42.318 42.059 0.132 0.000 1.413 138 L HN 0.518 nan 8.230 nan 0.000 0.594 139 K N 2.302 122.742 120.400 0.067 0.000 2.117 139 K HA -0.205 4.115 4.320 0.000 0.000 0.215 139 K C 0.866 177.491 176.600 0.042 0.000 1.053 139 K CA 1.879 58.194 56.287 0.047 0.000 0.935 139 K CB 0.076 32.597 32.500 0.035 0.000 0.719 139 K HN 0.509 nan 8.250 nan 0.000 0.460 140 Q N -0.186 119.642 119.800 0.046 0.000 2.304 140 Q HA 0.467 4.807 4.340 0.000 0.000 0.270 140 Q C -1.268 174.763 176.000 0.051 0.000 1.035 140 Q CA -0.750 55.077 55.803 0.041 0.000 0.781 140 Q CB 2.069 30.824 28.738 0.028 0.000 1.261 140 Q HN 0.212 nan 8.270 nan 0.000 0.444 141 R N 0.745 121.276 120.500 0.052 0.000 2.712 141 R HA 0.512 4.852 4.340 0.000 0.000 0.272 141 R C -1.288 175.044 176.300 0.053 0.000 1.032 141 R CA -0.360 55.776 56.100 0.060 0.000 0.874 141 R CB 2.118 32.467 30.300 0.080 0.000 1.256 141 R HN 0.698 nan 8.270 nan 0.000 0.468 142 S N 0.542 116.275 115.700 0.055 0.000 2.438 142 S HA 0.087 4.557 4.470 0.000 0.000 0.293 142 S C 1.137 175.773 174.600 0.061 0.000 1.141 142 S CA -0.171 58.058 58.200 0.049 0.000 1.080 142 S CB 1.550 64.777 63.200 0.044 0.000 0.978 142 S HN 0.747 nan 8.310 nan 0.000 0.479 143 T N 1.471 116.057 114.554 0.054 0.000 2.714 143 T HA -0.311 4.039 4.350 0.000 0.000 0.268 143 T C 1.570 176.324 174.700 0.090 0.000 1.036 143 T CA 1.894 64.033 62.100 0.065 0.000 1.148 143 T CB -0.720 68.171 68.868 0.039 0.000 0.856 143 T HN 0.833 nan 8.240 nan 0.000 0.462 144 E N 2.032 122.278 120.200 0.076 0.000 2.130 144 E HA -0.258 4.092 4.350 0.000 0.000 0.196 144 E C 2.032 178.704 176.600 0.120 0.000 0.998 144 E CA 1.713 58.170 56.400 0.096 0.000 0.806 144 E CB -0.522 29.218 29.700 0.066 0.000 0.738 144 E HN 0.769 nan 8.360 nan 0.000 0.459 145 E N 1.284 121.542 120.200 0.097 0.000 2.028 145 E HA -0.065 4.285 4.350 0.000 0.000 0.190 145 E C 2.288 178.957 176.600 0.114 0.000 0.984 145 E CA 0.870 57.325 56.400 0.092 0.000 0.800 145 E CB -0.258 29.489 29.700 0.078 0.000 0.758 145 E HN 0.183 nan 8.360 nan 0.000 0.448 146 L N 0.273 121.574 121.223 0.130 0.000 2.270 146 L HA -0.236 4.104 4.340 0.000 0.000 0.217 146 L C 2.280 179.247 176.870 0.161 0.000 1.107 146 L CA 1.155 56.088 54.840 0.155 0.000 0.772 146 L CB -0.181 41.958 42.059 0.133 0.000 0.902 146 L HN 0.257 nan 8.230 nan 0.000 0.439 147 Y N -1.546 118.775 120.300 0.035 0.000 2.441 147 Y HA -0.082 4.468 4.550 0.000 0.000 0.288 147 Y C 2.738 178.655 175.900 0.028 0.000 1.118 147 Y CA 1.030 59.136 58.100 0.010 0.000 1.215 147 Y CB 0.010 38.468 38.460 -0.004 0.000 1.118 147 Y HN 0.004 nan 8.280 nan 0.000 0.547 148 S N 0.222 115.920 115.700 -0.004 0.000 2.374 148 S HA -0.210 4.260 4.470 0.000 0.000 0.227 148 S C 2.030 176.578 174.600 -0.087 0.000 1.037 148 S CA 1.915 60.076 58.200 -0.064 0.000 1.024 148 S CB -0.563 62.651 63.200 0.024 0.000 0.861 148 S HN 0.544 nan 8.310 nan 0.000 0.456 149 L N 0.539 121.766 121.223 0.008 0.000 2.056 149 L HA -0.076 4.264 4.340 0.000 0.000 0.207 149 L C 2.718 179.676 176.870 0.146 0.000 1.078 149 L CA 1.265 56.159 54.840 0.090 0.000 0.749 149 L CB -0.442 41.733 42.059 0.193 0.000 0.901 149 L HN 0.388 nan 8.230 nan 0.000 0.433 150 Q N -0.709 119.115 119.800 0.040 0.000 2.364 150 Q HA -0.150 4.190 4.340 0.000 0.000 0.207 150 Q C 2.292 178.190 176.000 -0.170 0.000 0.970 150 Q CA 1.544 57.299 55.803 -0.080 0.000 0.888 150 Q CB 0.019 28.586 28.738 -0.285 0.000 0.951 150 Q HN 0.572 nan 8.270 nan 0.000 0.469 151 S N 0.098 115.624 115.700 -0.291 0.000 2.425 151 S HA -0.011 4.459 4.470 0.000 0.000 0.225 151 S C 1.606 176.127 174.600 -0.132 0.000 1.024 151 S CA 0.340 58.379 58.200 -0.268 0.000 0.951 151 S CB 0.113 63.090 63.200 -0.371 0.000 0.796 151 S HN 0.216 nan 8.310 nan 0.000 0.498 152 K N 0.314 120.659 120.400 -0.091 0.000 2.262 152 K HA 0.334 4.654 4.320 0.000 0.000 0.200 152 K C 0.158 176.717 176.600 -0.068 0.000 1.049 152 K CA 0.278 56.523 56.287 -0.070 0.000 0.979 152 K CB 0.036 32.500 32.500 -0.060 0.000 0.773 152 K HN 0.333 nan 8.250 nan 0.000 0.474 153 L N 2.730 123.942 121.223 -0.018 0.000 2.322 153 L HA 0.339 4.679 4.340 0.000 0.000 0.281 153 L C -2.489 174.376 176.870 -0.009 0.000 1.014 153 L CA -2.532 52.281 54.840 -0.046 0.000 0.815 153 L CB 1.624 43.649 42.059 -0.057 0.000 1.247 153 L HN -0.194 nan 8.230 nan 0.000 0.421 154 P HA -0.004 nan 4.420 nan 0.000 0.262 154 P C 0.180 177.339 177.300 -0.235 0.000 1.182 154 P CA -0.007 62.894 63.100 -0.332 0.000 0.761 154 P CB 0.454 31.675 31.700 -0.799 0.000 0.795 155 E N 2.384 122.556 120.200 -0.046 0.000 2.233 155 E HA -0.284 4.066 4.350 0.000 0.000 0.199 155 E C 1.222 177.957 176.600 0.226 0.000 1.004 155 E CA 1.528 57.998 56.400 0.117 0.000 0.819 155 E CB -0.853 28.885 29.700 0.064 0.000 0.738 155 E HN 0.709 nan 8.360 nan 0.000 0.478 156 Y N -0.485 119.927 120.300 0.187 0.000 2.571 156 Y HA 0.138 4.688 4.550 0.000 0.000 0.294 156 Y C 1.616 177.637 175.900 0.202 0.000 1.141 156 Y CA 0.151 58.357 58.100 0.175 0.000 1.308 156 Y CB -0.190 38.337 38.460 0.110 0.000 1.002 156 Y HN -0.078 nan 8.280 nan 0.000 0.551 157 L N -0.364 120.866 121.223 0.011 0.000 2.627 157 L HA 0.096 4.436 4.340 0.000 0.000 0.233 157 L C 0.192 177.043 176.870 -0.032 0.000 1.144 157 L CA 0.379 55.199 54.840 -0.033 0.000 0.892 157 L CB -0.287 41.499 42.059 -0.455 0.000 1.039 157 L HN 0.297 nan 8.230 nan 0.000 0.442 158 F N -0.977 119.081 119.950 0.178 0.000 2.683 158 F HA 0.243 4.771 4.527 0.000 0.000 0.306 158 F C 0.454 176.333 175.800 0.132 0.000 1.102 158 F CA -0.370 57.710 58.000 0.134 0.000 1.244 158 F CB 0.628 39.673 39.000 0.075 0.000 1.029 158 F HN -0.063 nan 8.300 nan 0.000 0.545 159 E N -0.612 119.786 120.200 0.329 0.000 2.317 159 E HA 0.352 4.702 4.350 0.000 0.000 0.270 159 E C -0.302 176.432 176.600 0.222 0.000 0.885 159 E CA -0.651 55.891 56.400 0.236 0.000 0.760 159 E CB 1.478 31.313 29.700 0.224 0.000 1.227 159 E HN -0.172 nan 8.360 nan 0.000 0.434 160 T N 2.260 116.893 114.554 0.132 0.000 2.946 160 T HA 0.238 4.588 4.350 0.000 0.000 0.312 160 T C -0.047 174.748 174.700 0.158 0.000 1.066 160 T CA 0.471 62.634 62.100 0.105 0.000 1.138 160 T CB 0.015 68.925 68.868 0.070 0.000 1.014 160 T HN 0.222 nan 8.240 nan 0.000 0.544 161 L N 1.217 122.539 121.223 0.165 0.000 2.301 161 L HA 0.728 5.068 4.340 0.000 0.000 0.249 161 L C -0.203 176.603 176.870 -0.107 0.000 1.069 161 L CA -0.955 53.960 54.840 0.126 0.000 0.865 161 L CB 2.320 44.571 42.059 0.319 0.000 1.467 161 L HN 0.509 nan 8.230 nan 0.000 0.419 162 S N 0.189 115.787 115.700 -0.170 0.000 2.592 162 S HA 0.748 5.218 4.470 0.000 0.000 0.275 162 S C -1.531 172.878 174.600 -0.318 0.000 1.169 162 S CA -0.528 57.418 58.200 -0.424 0.000 0.958 162 S CB 1.108 64.160 63.200 -0.247 0.000 1.095 162 S HN 0.404 nan 8.310 nan 0.000 0.471 163 F N 1.418 121.205 119.950 -0.272 0.000 2.643 163 F HA 0.809 5.336 4.527 -0.000 0.000 0.314 163 F C -2.882 172.767 175.800 -0.252 0.000 1.096 163 F CA -2.592 55.260 58.000 -0.246 0.000 0.953 163 F CB 0.303 39.131 39.000 -0.286 0.000 1.345 163 F HN 0.217 nan 8.300 nan 0.000 0.468 164 P HA 0.028 nan 4.420 nan 0.000 0.272 164 P C 0.699 178.009 177.300 0.017 0.000 1.230 164 P CA -0.286 62.795 63.100 -0.031 0.000 0.788 164 P CB 1.413 33.101 31.700 -0.020 0.000 0.949 165 L N 3.009 124.200 121.223 -0.054 0.000 2.043 165 L HA -0.220 4.120 4.340 0.000 0.000 0.212 165 L C 2.362 179.224 176.870 -0.013 0.000 1.075 165 L CA 2.200 57.013 54.840 -0.046 0.000 0.752 165 L CB -1.792 40.237 42.059 -0.050 0.000 0.891 165 L HN 0.350 nan 8.230 nan 0.000 0.432 166 S N -1.260 114.430 115.700 -0.018 0.000 2.428 166 S HA -0.218 4.252 4.470 0.000 0.000 0.240 166 S C 1.824 176.401 174.600 -0.039 0.000 1.036 166 S CA 1.572 59.759 58.200 -0.022 0.000 1.009 166 S CB -0.620 62.566 63.200 -0.023 0.000 0.803 166 S HN 0.573 nan 8.310 nan 0.000 0.486 167 S N 0.837 116.503 115.700 -0.057 0.000 2.548 167 S HA 0.249 4.719 4.470 0.000 0.000 0.215 167 S C 1.461 175.924 174.600 -0.229 0.000 0.976 167 S CA -0.166 57.945 58.200 -0.148 0.000 0.908 167 S CB -0.131 62.944 63.200 -0.209 0.000 0.781 167 S HN 0.301 nan 8.310 nan 0.000 0.519 168 L N 3.730 124.872 121.223 -0.136 0.000 1.944 168 L HA -0.168 4.172 4.340 0.000 0.000 0.218 168 L C 2.055 178.932 176.870 0.011 0.000 1.075 168 L CA 1.942 56.726 54.840 -0.093 0.000 0.767 168 L CB -1.195 40.870 42.059 0.010 0.000 0.890 168 L HN 0.381 nan 8.230 nan 0.000 0.434 169 N N -1.108 117.611 118.700 0.030 0.000 2.096 169 N HA -0.298 4.442 4.740 0.000 0.000 0.195 169 N C 1.682 177.270 175.510 0.130 0.000 1.017 169 N CA 1.912 55.020 53.050 0.096 0.000 0.870 169 N CB -0.075 38.441 38.487 0.048 0.000 1.024 169 N HN 0.655 nan 8.380 nan 0.000 0.434 170 Q N -0.301 119.515 119.800 0.025 0.000 2.061 170 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 170 Q C 1.955 177.937 176.000 -0.029 0.000 0.984 170 Q CA 1.303 57.094 55.803 -0.019 0.000 0.846 170 Q CB -0.592 28.104 28.738 -0.071 0.000 0.902 170 Q HN 0.392 nan 8.270 nan 0.000 0.421 171 F N 1.452 121.238 119.950 -0.273 0.000 2.015 171 F HA -0.359 4.168 4.527 0.000 0.000 0.297 171 F C 2.488 178.182 175.800 -0.177 0.000 1.141 171 F CA 1.972 59.771 58.000 -0.335 0.000 1.192 171 F CB -1.021 37.669 39.000 -0.518 0.000 0.957 171 F HN 0.123 nan 8.300 nan 0.000 0.491 172 Y N 1.764 122.076 120.300 0.020 0.000 2.096 172 Y HA -0.408 4.142 4.550 0.000 0.000 0.276 172 Y C 2.291 178.140 175.900 -0.086 0.000 1.209 172 Y CA 2.423 60.514 58.100 -0.015 0.000 1.137 172 Y CB -1.168 37.315 38.460 0.037 0.000 0.956 172 Y HN 0.189 nan 8.280 nan 0.000 0.506 173 N N 0.649 119.153 118.700 -0.328 0.000 2.120 173 N HA -0.174 4.566 4.740 0.000 0.000 0.188 173 N C 1.707 177.004 175.510 -0.355 0.000 1.024 173 N CA 1.885 54.690 53.050 -0.408 0.000 0.852 173 N CB -0.418 37.977 38.487 -0.153 0.000 1.003 173 N HN 0.523 nan 8.380 nan 0.000 0.424 174 K N 0.924 121.147 120.400 -0.296 0.000 2.032 174 K HA -0.052 4.268 4.320 0.000 0.000 0.209 174 K C 2.123 178.527 176.600 -0.326 0.000 1.048 174 K CA 1.025 57.144 56.287 -0.279 0.000 0.927 174 K CB -0.235 32.095 32.500 -0.284 0.000 0.712 174 K HN 0.267 nan 8.250 nan 0.000 0.441 175 I N 0.682 121.004 120.570 -0.413 0.000 2.394 175 I HA -0.183 3.987 4.170 0.000 0.000 0.251 175 I C 2.569 178.523 176.117 -0.272 0.000 1.136 175 I CA 0.965 62.052 61.300 -0.356 0.000 1.425 175 I CB -0.712 37.066 38.000 -0.369 0.000 1.079 175 I HN 0.069 nan 8.210 nan 0.000 0.425 176 A N 1.600 124.213 122.820 -0.346 0.000 1.898 176 A HA -0.172 4.148 4.320 0.000 0.000 0.216 176 A C 2.372 179.835 177.584 -0.200 0.000 1.181 176 A CA 1.448 53.312 52.037 -0.289 0.000 0.620 176 A CB -0.418 18.319 19.000 -0.439 0.000 0.819 176 A HN 0.308 nan 8.150 nan 0.000 0.442 177 K N 0.299 120.574 120.400 -0.208 0.000 2.147 177 K HA -0.079 4.241 4.320 0.000 0.000 0.205 177 K C 2.074 178.600 176.600 -0.123 0.000 1.049 177 K CA 1.562 57.761 56.287 -0.145 0.000 0.936 177 K CB -0.101 32.317 32.500 -0.137 0.000 0.722 177 K HN 0.528 nan 8.250 nan 0.000 0.446 178 S N 0.499 116.112 115.700 -0.145 0.000 2.470 178 S HA 0.061 4.531 4.470 0.000 0.000 0.225 178 S C 0.933 175.472 174.600 -0.102 0.000 1.006 178 S CA 0.413 58.537 58.200 -0.127 0.000 0.934 178 S CB -0.006 63.096 63.200 -0.162 0.000 0.778 178 S HN 0.078 nan 8.310 nan 0.000 0.517 179 L N 0.000 121.162 121.223 -0.102 0.000 2.949 179 L HA 0.000 4.340 4.340 0.000 0.000 0.249 179 L CA 0.000 54.798 54.840 -0.069 0.000 0.813 179 L CB 0.000 42.021 42.059 -0.063 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502