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 1l1q_1_A DATA FIRST_RESID 2 DATA SEQUENCE TMSVADAHAL IKTIPDFPTK GIAFKDLSDI LSTPAALDAV RKEVTAHYKD DATA SEQUENCE VPITKVVGIE SRGFILGGIV ANSLGVGFVA LRKAGKLPGD VCKCTFDMEY DATA SEQUENCE QKGVTIEVQK RQLGPHDVVL LHDDVLATGG TLLAAIELCE TAGVKPENIY DATA SEQUENCE INVLYEIEAL KGREKVGQKC TRLFSVIREH H 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.716 174.700 0.026 0.000 1.109 2 T CA 0.000 62.113 62.100 0.022 0.000 1.349 2 T CB 0.000 68.881 68.868 0.022 0.000 0.612 3 M N 2.600 122.217 119.600 0.029 0.000 2.240 3 M HA 0.431 4.910 4.480 -0.000 0.000 0.333 3 M C 0.918 177.242 176.300 0.041 0.000 1.110 3 M CA -0.047 55.274 55.300 0.034 0.000 1.173 3 M CB 0.808 33.429 32.600 0.035 0.000 1.458 3 M HN 0.818 nan 8.290 nan 0.000 0.458 4 S N 1.000 116.729 115.700 0.049 0.000 2.766 4 S HA 0.400 4.870 4.470 -0.000 0.000 0.307 4 S C 0.721 175.363 174.600 0.069 0.000 1.121 4 S CA -1.086 57.148 58.200 0.057 0.000 0.980 4 S CB 1.195 64.430 63.200 0.058 0.000 1.159 4 S HN 0.486 nan 8.310 nan 0.000 0.546 5 V N 1.207 121.168 119.914 0.078 0.000 2.407 5 V HA -0.126 3.994 4.120 -0.000 0.000 0.248 5 V C 2.972 179.137 176.094 0.117 0.000 1.055 5 V CA 2.347 64.699 62.300 0.086 0.000 1.049 5 V CB -1.716 30.158 31.823 0.085 0.000 0.662 5 V HN 0.978 nan 8.190 nan 0.000 0.455 6 A N -0.222 122.673 122.820 0.124 0.000 1.933 6 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 6 A C 2.014 179.678 177.584 0.133 0.000 1.175 6 A CA 1.941 54.071 52.037 0.155 0.000 0.628 6 A CB -0.530 18.542 19.000 0.120 0.000 0.814 6 A HN 0.552 nan 8.150 nan 0.000 0.444 7 D N 0.141 120.598 120.400 0.095 0.000 2.117 7 D HA -0.051 4.589 4.640 -0.000 0.000 0.198 7 D C 2.269 178.621 176.300 0.086 0.000 0.982 7 D CA 1.432 55.476 54.000 0.074 0.000 0.828 7 D CB -0.421 40.412 40.800 0.055 0.000 0.967 7 D HN 0.427 nan 8.370 nan 0.000 0.464 8 A N 0.502 123.378 122.820 0.094 0.000 1.883 8 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 8 A C 2.031 179.694 177.584 0.133 0.000 1.186 8 A CA 1.908 53.998 52.037 0.088 0.000 0.624 8 A CB -1.141 17.902 19.000 0.072 0.000 0.822 8 A HN 0.422 nan 8.150 nan 0.000 0.444 9 H N -0.590 118.501 119.070 0.035 0.000 2.352 9 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 9 H C 2.154 177.504 175.328 0.037 0.000 1.097 9 H CA 1.044 57.111 56.048 0.032 0.000 1.311 9 H CB -0.022 29.750 29.762 0.016 0.000 1.377 9 H HN 0.476 nan 8.280 nan 0.000 0.504 10 A N 0.452 123.355 122.820 0.137 0.000 2.178 10 A HA -0.069 4.250 4.320 -0.000 0.000 0.218 10 A C 2.209 179.829 177.584 0.060 0.000 1.157 10 A CA 0.808 52.879 52.037 0.057 0.000 0.689 10 A CB -0.422 18.601 19.000 0.037 0.000 0.787 10 A HN 0.467 nan 8.150 nan 0.000 0.465 11 L N -0.407 120.857 121.223 0.069 0.000 2.509 11 L HA 0.180 4.520 4.340 -0.000 0.000 0.222 11 L C 0.274 177.158 176.870 0.023 0.000 1.123 11 L CA -0.171 54.693 54.840 0.039 0.000 0.856 11 L CB -0.182 41.897 42.059 0.033 0.000 0.985 11 L HN 0.285 nan 8.230 nan 0.000 0.456 12 I N 0.505 121.096 120.570 0.036 0.000 2.588 12 I HA 0.023 4.193 4.170 -0.000 0.000 0.283 12 I C 0.046 176.151 176.117 -0.020 0.000 1.119 12 I CA 0.119 61.403 61.300 -0.026 0.000 1.419 12 I CB 0.604 38.557 38.000 -0.078 0.000 1.394 12 I HN -0.076 nan 8.210 nan 0.000 0.562 13 K N 3.589 123.964 120.400 -0.043 0.000 2.259 13 K HA 0.460 4.779 4.320 -0.000 0.000 0.252 13 K C -0.750 175.836 176.600 -0.023 0.000 0.936 13 K CA -0.510 55.766 56.287 -0.019 0.000 0.810 13 K CB 1.909 34.401 32.500 -0.014 0.000 1.143 13 K HN 0.408 nan 8.250 nan 0.000 0.427 14 T N 3.401 117.957 114.554 0.004 0.000 2.756 14 T HA 0.445 4.795 4.350 -0.000 0.000 0.290 14 T C -0.256 174.475 174.700 0.053 0.000 0.985 14 T CA -0.620 61.496 62.100 0.027 0.000 0.955 14 T CB 0.233 69.124 68.868 0.038 0.000 0.930 14 T HN 0.206 nan 8.240 nan 0.000 0.451 15 I N 6.842 127.472 120.570 0.101 0.000 2.312 15 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 15 I C -2.007 174.190 176.117 0.134 0.000 1.008 15 I CA -3.389 57.958 61.300 0.078 0.000 1.226 15 I CB 0.972 38.972 38.000 0.000 0.000 1.371 15 I HN 0.312 nan 8.210 nan 0.000 0.468 16 P HA 0.103 nan 4.420 nan 0.000 0.275 16 P C -0.470 176.901 177.300 0.119 0.000 1.228 16 P CA -0.007 63.153 63.100 0.100 0.000 0.786 16 P CB 0.691 32.429 31.700 0.063 0.000 0.927 17 D N -0.211 120.256 120.400 0.111 0.000 2.697 17 D HA -0.238 4.401 4.640 -0.000 0.000 0.235 17 D C -0.683 175.686 176.300 0.115 0.000 1.167 17 D CA 1.259 55.310 54.000 0.085 0.000 0.656 17 D CB -1.506 39.326 40.800 0.053 0.000 1.025 17 D HN 0.391 nan 8.370 nan 0.000 0.419 18 F N -0.056 119.866 119.950 -0.047 0.000 2.574 18 F HA 0.348 4.875 4.527 -0.000 0.000 0.313 18 F C -2.116 173.554 175.800 -0.217 0.000 1.130 18 F CA -1.975 55.928 58.000 -0.162 0.000 0.936 18 F CB 1.853 40.722 39.000 -0.219 0.000 1.219 18 F HN -0.317 nan 8.300 nan 0.000 0.445 19 P HA -0.000 nan 4.420 nan 0.000 0.222 19 P C 0.069 176.983 177.300 -0.643 0.000 1.153 19 P CA 0.902 63.091 63.100 -1.519 0.000 0.798 19 P CB 0.169 31.054 31.700 -1.357 0.000 0.796 20 T N -2.179 112.135 114.554 -0.401 0.000 2.918 20 T HA 0.452 4.802 4.350 -0.000 0.000 0.286 20 T C 0.055 174.702 174.700 -0.089 0.000 1.026 20 T CA -1.094 60.890 62.100 -0.193 0.000 1.031 20 T CB 1.707 70.494 68.868 -0.135 0.000 1.046 20 T HN 0.048 nan 8.240 nan 0.000 0.479 21 K N 0.719 121.092 120.400 -0.045 0.000 2.489 21 K HA 0.413 4.733 4.320 -0.000 0.000 0.278 21 K C 1.165 177.773 176.600 0.014 0.000 1.000 21 K CA 0.092 56.377 56.287 -0.004 0.000 1.012 21 K CB -0.304 32.195 32.500 -0.002 0.000 0.903 21 K HN 1.244 nan 8.250 nan 0.000 0.485 22 G N 1.770 110.591 108.800 0.034 0.000 2.194 22 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.236 22 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.236 22 G C -0.314 174.628 174.900 0.070 0.000 0.987 22 G CA -0.073 45.054 45.100 0.046 0.000 0.635 22 G HN 0.507 nan 8.290 nan 0.000 0.520 23 I N 1.751 122.371 120.570 0.084 0.000 2.339 23 I HA 0.675 4.844 4.170 -0.000 0.000 0.290 23 I C 0.651 176.871 176.117 0.171 0.000 0.994 23 I CA -0.751 60.630 61.300 0.136 0.000 1.191 23 I CB 1.733 39.824 38.000 0.152 0.000 1.343 23 I HN 0.362 nan 8.210 nan 0.000 0.458 24 A N 6.996 129.915 122.820 0.165 0.000 2.527 24 A HA 0.373 4.693 4.320 -0.000 0.000 0.313 24 A C -0.484 177.224 177.584 0.206 0.000 1.410 24 A CA -0.286 51.849 52.037 0.163 0.000 1.060 24 A CB -0.570 18.495 19.000 0.110 0.000 1.137 24 A HN 0.531 nan 8.150 nan 0.000 0.542 25 F N 3.385 123.406 119.950 0.118 0.000 2.438 25 F HA 0.323 4.850 4.527 -0.000 0.000 0.356 25 F C 0.403 176.224 175.800 0.035 0.000 1.099 25 F CA -0.047 58.033 58.000 0.133 0.000 1.185 25 F CB 0.937 40.089 39.000 0.254 0.000 1.115 25 F HN 0.313 nan 8.300 nan 0.000 0.526 26 K N 4.884 124.966 120.400 -0.531 0.000 2.268 26 K HA 0.119 4.439 4.320 -0.000 0.000 0.276 26 K C -0.982 175.329 176.600 -0.481 0.000 1.080 26 K CA -0.411 55.594 56.287 -0.471 0.000 0.910 26 K CB 0.729 32.850 32.500 -0.631 0.000 1.163 26 K HN 0.543 nan 8.250 nan 0.000 0.465 27 D N 3.954 124.282 120.400 -0.120 0.000 2.365 27 D HA 0.090 4.730 4.640 -0.000 0.000 0.237 27 D C 0.576 176.832 176.300 -0.073 0.000 1.190 27 D CA -0.249 53.774 54.000 0.038 0.000 0.867 27 D CB 0.566 41.428 40.800 0.102 0.000 1.050 27 D HN 0.372 nan 8.370 nan 0.000 0.491 28 L N 2.811 123.986 121.223 -0.079 0.000 2.592 28 L HA 0.041 4.380 4.340 -0.000 0.000 0.227 28 L C 2.184 179.044 176.870 -0.017 0.000 1.127 28 L CA -0.166 54.627 54.840 -0.078 0.000 0.884 28 L CB -0.146 41.861 42.059 -0.086 0.000 1.065 28 L HN 0.328 nan 8.230 nan 0.000 0.457 29 S N 0.754 116.458 115.700 0.007 0.000 2.380 29 S HA -0.235 4.235 4.470 -0.000 0.000 0.229 29 S C 1.525 176.128 174.600 0.006 0.000 1.043 29 S CA 1.928 60.136 58.200 0.014 0.000 1.038 29 S CB -0.092 63.117 63.200 0.015 0.000 0.872 29 S HN 0.480 nan 8.310 nan 0.000 0.456 30 D N 0.560 120.960 120.400 -0.000 0.000 2.312 30 D HA 0.036 4.676 4.640 -0.000 0.000 0.211 30 D C 1.797 178.102 176.300 0.009 0.000 0.964 30 D CA 0.662 54.663 54.000 0.003 0.000 0.877 30 D CB -0.169 40.632 40.800 0.001 0.000 0.924 30 D HN 0.487 nan 8.370 nan 0.000 0.515 31 I N 0.581 121.157 120.570 0.009 0.000 2.286 31 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 31 I C 2.311 178.438 176.117 0.016 0.000 1.104 31 I CA 0.595 61.905 61.300 0.016 0.000 1.397 31 I CB -0.029 37.980 38.000 0.015 0.000 1.072 31 I HN -0.065 nan 8.210 nan 0.000 0.417 32 L N 0.270 121.502 121.223 0.015 0.000 2.141 32 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 32 L C 2.463 179.340 176.870 0.012 0.000 1.094 32 L CA 1.410 56.259 54.840 0.015 0.000 0.763 32 L CB -0.639 41.432 42.059 0.020 0.000 0.908 32 L HN 0.326 nan 8.230 nan 0.000 0.437 33 S N -2.661 113.045 115.700 0.010 0.000 2.575 33 S HA 0.037 4.507 4.470 -0.000 0.000 0.215 33 S C 0.787 175.392 174.600 0.008 0.000 0.966 33 S CA -0.260 57.944 58.200 0.007 0.000 0.911 33 S CB -0.159 63.044 63.200 0.005 0.000 0.780 33 S HN 0.213 nan 8.310 nan 0.000 0.514 34 T N 4.887 119.447 114.554 0.010 0.000 2.874 34 T HA 0.355 4.705 4.350 -0.000 0.000 0.321 34 T C -1.881 172.827 174.700 0.013 0.000 1.075 34 T CA -1.480 60.627 62.100 0.012 0.000 0.966 34 T CB 1.715 70.591 68.868 0.015 0.000 1.001 34 T HN 0.078 nan 8.240 nan 0.000 0.476 35 P HA -0.237 nan 4.420 nan 0.000 0.216 35 P C 1.497 178.806 177.300 0.016 0.000 1.154 35 P CA 1.223 64.330 63.100 0.011 0.000 0.865 35 P CB 0.198 31.903 31.700 0.009 0.000 0.789 36 A N 0.146 122.976 122.820 0.017 0.000 1.930 36 A HA -0.000 4.319 4.320 -0.000 0.000 0.217 36 A C 2.503 180.103 177.584 0.027 0.000 1.175 36 A CA 2.072 54.121 52.037 0.021 0.000 0.627 36 A CB -1.392 17.620 19.000 0.021 0.000 0.815 36 A HN 0.267 nan 8.150 nan 0.000 0.443 37 A N -0.674 122.162 122.820 0.027 0.000 1.897 37 A HA 0.075 4.395 4.320 -0.000 0.000 0.215 37 A C 2.069 179.672 177.584 0.032 0.000 1.181 37 A CA 1.528 53.585 52.037 0.033 0.000 0.620 37 A CB -0.528 18.491 19.000 0.033 0.000 0.821 37 A HN 0.576 nan 8.150 nan 0.000 0.443 38 L N 0.149 121.387 121.223 0.025 0.000 2.083 38 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 38 L C 1.548 178.433 176.870 0.025 0.000 1.083 38 L CA 2.294 57.147 54.840 0.022 0.000 0.752 38 L CB -0.670 41.398 42.059 0.014 0.000 0.899 38 L HN 0.315 nan 8.230 nan 0.000 0.433 39 D N -0.171 120.244 120.400 0.025 0.000 2.117 39 D HA -0.144 4.495 4.640 -0.000 0.000 0.197 39 D C 2.230 178.553 176.300 0.039 0.000 0.987 39 D CA 1.514 55.531 54.000 0.028 0.000 0.829 39 D CB -0.238 40.577 40.800 0.025 0.000 0.961 39 D HN 0.456 nan 8.370 nan 0.000 0.460 40 A N 0.610 123.455 122.820 0.042 0.000 1.883 40 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 40 A C 2.536 180.157 177.584 0.063 0.000 1.186 40 A CA 1.563 53.631 52.037 0.052 0.000 0.624 40 A CB -0.807 18.224 19.000 0.052 0.000 0.822 40 A HN 0.169 nan 8.150 nan 0.000 0.444 41 V N -0.143 119.804 119.914 0.056 0.000 2.453 41 V HA -0.187 3.932 4.120 -0.000 0.000 0.247 41 V C 2.633 178.772 176.094 0.074 0.000 1.048 41 V CA 2.012 64.348 62.300 0.060 0.000 1.049 41 V CB -0.777 31.072 31.823 0.043 0.000 0.672 41 V HN 0.647 nan 8.190 nan 0.000 0.457 42 R N 0.502 121.037 120.500 0.058 0.000 2.081 42 R HA -0.175 4.164 4.340 -0.000 0.000 0.235 42 R C 2.364 178.716 176.300 0.087 0.000 1.131 42 R CA 1.677 57.812 56.100 0.058 0.000 0.960 42 R CB -0.157 30.162 30.300 0.033 0.000 0.856 42 R HN 0.454 nan 8.270 nan 0.000 0.436 43 K N 0.058 120.505 120.400 0.079 0.000 2.097 43 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 43 K C 2.011 178.683 176.600 0.120 0.000 1.049 43 K CA 1.558 57.896 56.287 0.085 0.000 0.933 43 K CB -0.097 32.442 32.500 0.065 0.000 0.717 43 K HN 0.116 nan 8.250 nan 0.000 0.442 44 E N 1.003 121.290 120.200 0.146 0.000 2.051 44 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 44 E C 1.805 178.602 176.600 0.328 0.000 0.991 44 E CA 1.190 57.720 56.400 0.217 0.000 0.799 44 E CB -0.078 29.757 29.700 0.224 0.000 0.748 44 E HN 0.014 nan 8.360 nan 0.000 0.449 45 V N 0.578 120.694 119.914 0.336 0.000 2.307 45 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 45 V C 2.596 178.940 176.094 0.418 0.000 1.045 45 V CA 2.301 64.880 62.300 0.465 0.000 1.024 45 V CB -1.387 30.636 31.823 0.333 0.000 0.651 45 V HN 0.580 nan 8.190 nan 0.000 0.449 46 T N -0.644 114.063 114.554 0.255 0.000 2.788 46 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 46 T C 1.936 176.727 174.700 0.152 0.000 1.044 46 T CA 1.550 63.769 62.100 0.198 0.000 1.139 46 T CB -0.535 68.401 68.868 0.113 0.000 0.867 46 T HN 0.468 nan 8.240 nan 0.000 0.454 47 A N 1.536 124.424 122.820 0.113 0.000 1.902 47 A HA -0.168 4.151 4.320 -0.000 0.000 0.217 47 A C 2.389 179.954 177.584 -0.031 0.000 1.181 47 A CA 1.657 53.717 52.037 0.038 0.000 0.623 47 A CB -1.250 17.768 19.000 0.030 0.000 0.818 47 A HN 0.735 nan 8.150 nan 0.000 0.443 48 H N -1.806 117.169 119.070 -0.159 0.000 2.422 48 H HA -0.143 4.413 4.556 -0.001 0.000 0.298 48 H C 0.594 175.594 175.328 -0.545 0.000 1.098 48 H CA 1.803 57.565 56.048 -0.477 0.000 1.315 48 H CB 0.014 29.268 29.762 -0.846 0.000 1.382 48 H HN 0.632 nan 8.280 nan 0.000 0.523 49 Y N 0.340 120.658 120.300 0.029 0.000 2.555 49 Y HA 0.135 4.685 4.550 -0.001 0.000 0.259 49 Y C 2.159 178.012 175.900 -0.077 0.000 1.179 49 Y CA -0.245 57.831 58.100 -0.040 0.000 1.230 49 Y CB 0.366 38.827 38.460 0.003 0.000 1.146 49 Y HN 0.028 nan 8.280 nan 0.000 0.526 50 K N 0.809 121.222 120.400 0.021 0.000 2.113 50 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 50 K C 0.203 176.790 176.600 -0.021 0.000 1.047 50 K CA 2.292 58.580 56.287 0.001 0.000 0.928 50 K CB 0.011 32.496 32.500 -0.024 0.000 0.716 50 K HN 0.253 nan 8.250 nan 0.000 0.446 51 D N -0.335 120.032 120.400 -0.055 0.000 2.363 51 D HA 0.078 4.718 4.640 -0.000 0.000 0.214 51 D C -0.966 175.303 176.300 -0.052 0.000 1.093 51 D CA 0.013 53.981 54.000 -0.053 0.000 0.837 51 D CB 0.855 41.614 40.800 -0.068 0.000 0.948 51 D HN -0.106 nan 8.370 nan 0.000 0.507 52 V N 2.807 122.687 119.914 -0.058 0.000 2.383 52 V HA 0.241 4.361 4.120 -0.000 0.000 0.275 52 V C -1.773 174.267 176.094 -0.089 0.000 1.036 52 V CA -1.410 60.823 62.300 -0.111 0.000 0.889 52 V CB 1.591 33.283 31.823 -0.218 0.000 0.985 52 V HN 0.031 nan 8.190 nan 0.000 0.459 53 P HA 0.110 nan 4.420 nan 0.000 0.238 53 P C 0.097 177.373 177.300 -0.040 0.000 1.714 53 P CA -0.189 62.891 63.100 -0.033 0.000 0.908 53 P CB -0.201 31.499 31.700 0.001 0.000 1.893 54 I N 1.914 122.435 120.570 -0.082 0.000 2.775 54 I HA -0.064 4.106 4.170 -0.000 0.000 0.290 54 I C 1.905 178.000 176.117 -0.037 0.000 1.203 54 I CA 1.025 62.276 61.300 -0.082 0.000 1.433 54 I CB 0.170 38.090 38.000 -0.134 0.000 1.354 54 I HN 0.185 nan 8.210 nan 0.000 0.579 55 T N 2.433 116.976 114.554 -0.019 0.000 2.959 55 T HA 0.240 4.589 4.350 -0.000 0.000 0.254 55 T C 0.561 175.251 174.700 -0.018 0.000 1.003 55 T CA -0.067 62.028 62.100 -0.009 0.000 0.950 55 T CB 0.710 69.585 68.868 0.012 0.000 1.090 55 T HN 0.480 nan 8.240 nan 0.000 0.503 56 K N 0.887 121.268 120.400 -0.032 0.000 2.557 56 K HA 0.580 4.899 4.320 -0.000 0.000 0.261 56 K C -1.834 174.720 176.600 -0.076 0.000 0.932 56 K CA -0.528 55.728 56.287 -0.053 0.000 0.829 56 K CB 2.935 35.396 32.500 -0.064 0.000 1.358 56 K HN -0.001 nan 8.250 nan 0.000 0.430 57 V N 2.050 121.908 119.914 -0.092 0.000 2.398 57 V HA 0.345 4.464 4.120 -0.000 0.000 0.286 57 V C -0.341 175.588 176.094 -0.274 0.000 1.026 57 V CA -0.869 61.373 62.300 -0.096 0.000 0.868 57 V CB 1.787 33.627 31.823 0.028 0.000 0.982 57 V HN 0.437 nan 8.190 nan 0.000 0.443 58 V N 4.532 124.315 119.914 -0.219 0.000 2.313 58 V HA 0.518 4.638 4.120 -0.000 0.000 0.278 58 V C 0.803 176.798 176.094 -0.165 0.000 1.017 58 V CA -0.437 61.674 62.300 -0.315 0.000 0.823 58 V CB 1.428 33.149 31.823 -0.170 0.000 1.010 58 V HN 0.951 nan 8.190 nan 0.000 0.443 59 G N 5.745 114.394 108.800 -0.252 0.000 2.349 59 G HA2 0.453 4.413 3.960 -0.000 0.000 0.281 59 G HA3 0.453 4.413 3.960 -0.000 0.000 0.281 59 G C -0.110 174.983 174.900 0.322 0.000 1.182 59 G CA -0.484 44.813 45.100 0.329 0.000 0.899 59 G HN 0.532 nan 8.290 nan 0.000 0.455 60 I N 2.828 123.531 120.570 0.222 0.000 2.311 60 I HA 0.155 4.325 4.170 -0.000 0.000 0.297 60 I C 0.780 176.961 176.117 0.106 0.000 1.131 60 I CA 0.125 61.491 61.300 0.110 0.000 1.289 60 I CB -1.579 36.413 38.000 -0.012 0.000 1.446 60 I HN 0.736 nan 8.210 nan 0.000 0.524 61 E N 2.775 123.051 120.200 0.126 0.000 9.216 61 E HA -0.243 4.107 4.350 -0.000 0.000 0.459 61 E C 1.034 177.256 176.600 -0.630 0.000 1.406 61 E CA 0.664 56.997 56.400 -0.111 0.000 2.442 61 E CB -0.294 29.376 29.700 -0.049 0.000 1.033 61 E HN 0.732 nan 8.360 nan 0.000 0.376 62 S N 0.913 116.058 115.700 -0.925 0.000 2.392 62 S HA -0.333 4.137 4.470 -0.000 0.000 0.232 62 S C 1.635 175.958 174.600 -0.463 0.000 1.041 62 S CA 1.903 59.422 58.200 -1.136 0.000 1.026 62 S CB -0.522 62.375 63.200 -0.505 0.000 0.845 62 S HN 0.598 nan 8.310 nan 0.000 0.465 63 R N 1.394 121.775 120.500 -0.199 0.000 2.200 63 R HA 0.041 4.381 4.340 -0.000 0.000 0.234 63 R C 1.993 178.331 176.300 0.063 0.000 1.127 63 R CA 1.418 57.505 56.100 -0.021 0.000 0.989 63 R CB -0.966 29.343 30.300 0.016 0.000 0.869 63 R HN 0.501 nan 8.270 nan 0.000 0.459 64 G N -0.532 108.339 108.800 0.118 0.000 3.277 64 G HA2 0.093 4.053 3.960 -0.000 0.000 0.243 64 G HA3 0.093 4.053 3.960 -0.000 0.000 0.243 64 G C 0.548 175.797 174.900 0.582 0.000 1.107 64 G CA -0.444 44.872 45.100 0.361 0.000 0.771 64 G HN 0.093 nan 8.290 nan 0.000 0.544 65 F N 1.276 121.338 119.950 0.186 0.000 2.206 65 F HA 0.197 4.723 4.527 -0.001 0.000 0.298 65 F C 2.454 178.181 175.800 -0.120 0.000 1.090 65 F CA -0.189 57.839 58.000 0.047 0.000 1.323 65 F CB -0.542 38.466 39.000 0.012 0.000 1.028 65 F HN 0.102 nan 8.300 nan 0.000 0.492 66 I N -0.554 120.117 120.570 0.168 0.000 2.090 66 I HA -0.285 3.885 4.170 -0.000 0.000 0.236 66 I C 2.388 178.487 176.117 -0.030 0.000 1.064 66 I CA 1.180 62.504 61.300 0.040 0.000 1.324 66 I CB -0.642 37.393 38.000 0.059 0.000 1.044 66 I HN 0.062 nan 8.210 nan 0.000 0.399 67 L N 1.143 122.360 121.223 -0.010 0.000 2.240 67 L HA 0.080 4.420 4.340 -0.000 0.000 0.211 67 L C 2.230 178.924 176.870 -0.292 0.000 1.106 67 L CA 1.659 56.417 54.840 -0.135 0.000 0.793 67 L CB -0.994 40.993 42.059 -0.119 0.000 0.927 67 L HN 0.178 nan 8.230 nan 0.000 0.446 68 G N -0.702 107.958 108.800 -0.233 0.000 2.446 68 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.217 68 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.217 68 G C 1.500 176.389 174.900 -0.018 0.000 1.168 68 G CA 0.587 45.664 45.100 -0.038 0.000 0.771 68 G HN 0.553 nan 8.290 nan 0.000 0.551 69 G N 0.888 109.471 108.800 -0.362 0.000 2.402 69 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.216 69 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.216 69 G C 1.784 176.572 174.900 -0.187 0.000 1.162 69 G CA 0.730 45.539 45.100 -0.486 0.000 0.777 69 G HN 0.436 nan 8.290 nan 0.000 0.539 70 I N 0.426 120.907 120.570 -0.148 0.000 2.208 70 I HA -0.177 3.992 4.170 -0.000 0.000 0.245 70 I C 2.754 178.837 176.117 -0.056 0.000 1.097 70 I CA 0.605 61.852 61.300 -0.087 0.000 1.363 70 I CB -0.195 37.762 38.000 -0.072 0.000 1.051 70 I HN 0.033 nan 8.210 nan 0.000 0.413 71 V N 0.879 120.753 119.914 -0.067 0.000 2.358 71 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 71 V C 2.705 178.797 176.094 -0.003 0.000 1.047 71 V CA 1.856 64.136 62.300 -0.033 0.000 1.035 71 V CB -0.993 30.789 31.823 -0.068 0.000 0.658 71 V HN 0.484 nan 8.190 nan 0.000 0.452 72 A N 0.164 123.000 122.820 0.027 0.000 1.865 72 A HA -0.310 4.010 4.320 -0.000 0.000 0.217 72 A C 2.211 179.810 177.584 0.025 0.000 1.191 72 A CA 2.320 54.392 52.037 0.059 0.000 0.623 72 A CB -0.879 18.226 19.000 0.175 0.000 0.826 72 A HN 0.599 nan 8.150 nan 0.000 0.444 73 N N -0.641 118.062 118.700 0.004 0.000 2.244 73 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 73 N C 2.035 177.544 175.510 -0.002 0.000 1.016 73 N CA 1.357 54.404 53.050 -0.005 0.000 0.866 73 N CB -0.039 38.434 38.487 -0.024 0.000 0.980 73 N HN 0.459 nan 8.380 nan 0.000 0.430 74 S N 0.682 116.381 115.700 -0.001 0.000 2.368 74 S HA 0.025 4.495 4.470 -0.000 0.000 0.224 74 S C 2.019 176.628 174.600 0.014 0.000 1.029 74 S CA 0.602 58.807 58.200 0.008 0.000 0.988 74 S CB -0.125 63.083 63.200 0.014 0.000 0.838 74 S HN 0.300 nan 8.310 nan 0.000 0.462 75 L N 0.499 121.731 121.223 0.015 0.000 2.376 75 L HA 0.161 4.501 4.340 -0.000 0.000 0.219 75 L C 1.671 178.545 176.870 0.007 0.000 1.133 75 L CA 0.595 55.444 54.840 0.014 0.000 0.816 75 L CB -0.634 41.428 42.059 0.005 0.000 0.933 75 L HN 0.591 nan 8.230 nan 0.000 0.449 76 G N 0.791 109.594 108.800 0.006 0.000 2.171 76 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.238 76 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.238 76 G C 0.019 174.921 174.900 0.003 0.000 1.039 76 G CA 0.168 45.271 45.100 0.004 0.000 0.759 76 G HN 0.281 nan 8.290 nan 0.000 0.501 77 V N -2.580 117.338 119.914 0.006 0.000 3.113 77 V HA 1.028 5.147 4.120 -0.000 0.000 0.316 77 V C 0.915 177.022 176.094 0.021 0.000 1.125 77 V CA -0.372 61.931 62.300 0.005 0.000 1.026 77 V CB 1.659 33.478 31.823 -0.008 0.000 1.080 77 V HN 1.332 nan 8.190 nan 0.000 0.444 78 G N 0.171 108.982 108.800 0.017 0.000 2.539 78 G HA2 0.498 4.457 3.960 -0.000 0.000 0.258 78 G HA3 0.498 4.457 3.960 -0.000 0.000 0.258 78 G C -1.216 173.720 174.900 0.059 0.000 1.202 78 G CA -0.293 44.829 45.100 0.037 0.000 0.851 78 G HN 0.947 nan 8.290 nan 0.000 0.556 79 F N 1.274 121.187 119.950 -0.062 0.000 2.469 79 F HA 0.630 5.157 4.527 -0.000 0.000 0.332 79 F C -0.532 175.216 175.800 -0.087 0.000 1.103 79 F CA -0.766 57.187 58.000 -0.080 0.000 0.979 79 F CB 2.105 41.040 39.000 -0.109 0.000 1.137 79 F HN 0.301 nan 8.300 nan 0.000 0.463 80 V N 5.621 124.991 119.914 -0.906 0.000 2.531 80 V HA 0.696 4.816 4.120 -0.000 0.000 0.301 80 V C -0.265 175.343 176.094 -0.810 0.000 1.034 80 V CA -0.822 61.131 62.300 -0.579 0.000 0.865 80 V CB 1.358 32.993 31.823 -0.313 0.000 0.995 80 V HN 1.021 nan 8.190 nan 0.000 0.424 81 A N 5.098 127.690 122.820 -0.380 0.000 2.327 81 A HA 0.813 5.133 4.320 -0.000 0.000 0.283 81 A C -0.724 176.874 177.584 0.022 0.000 1.127 81 A CA -0.329 51.629 52.037 -0.132 0.000 0.810 81 A CB 0.720 19.706 19.000 -0.022 0.000 1.066 81 A HN 0.906 nan 8.150 nan 0.000 0.492 82 L N 3.187 124.501 121.223 0.152 0.000 2.325 82 L HA 0.662 5.001 4.340 -0.000 0.000 0.281 82 L C -0.217 176.775 176.870 0.204 0.000 1.004 82 L CA -0.395 54.511 54.840 0.111 0.000 0.823 82 L CB 0.883 42.969 42.059 0.045 0.000 1.236 82 L HN 0.897 nan 8.230 nan 0.000 0.415 83 R N 3.723 124.323 120.500 0.166 0.000 2.867 83 R HA 0.505 4.845 4.340 -0.000 0.000 0.268 83 R C -0.996 175.379 176.300 0.124 0.000 1.014 83 R CA -1.213 54.987 56.100 0.167 0.000 0.946 83 R CB 1.797 32.220 30.300 0.205 0.000 1.208 83 R HN 0.494 nan 8.270 nan 0.000 0.477 84 K N 0.985 121.451 120.400 0.111 0.000 2.380 84 K HA 0.159 4.478 4.320 -0.000 0.000 0.267 84 K C 0.211 176.860 176.600 0.082 0.000 0.990 84 K CA -0.040 56.308 56.287 0.102 0.000 0.946 84 K CB 0.526 33.070 32.500 0.073 0.000 0.937 84 K HN 0.637 nan 8.250 nan 0.000 0.491 85 A N 1.203 124.065 122.820 0.070 0.000 2.555 85 A HA 0.290 4.610 4.320 -0.000 0.000 0.233 85 A C 1.335 178.946 177.584 0.045 0.000 1.060 85 A CA 0.898 52.968 52.037 0.054 0.000 0.759 85 A CB -0.634 18.391 19.000 0.042 0.000 0.995 85 A HN 0.955 nan 8.150 nan 0.000 0.506 86 G N 1.096 109.922 108.800 0.043 0.000 2.225 86 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 86 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 86 G C 0.903 175.830 174.900 0.045 0.000 0.988 86 G CA 0.855 45.977 45.100 0.038 0.000 0.625 86 G HN 0.807 nan 8.290 nan 0.000 0.527 87 K N -0.476 119.960 120.400 0.059 0.000 2.242 87 K HA 0.373 4.693 4.320 -0.000 0.000 0.200 87 K C 0.959 177.604 176.600 0.075 0.000 1.050 87 K CA 0.219 56.549 56.287 0.072 0.000 0.981 87 K CB 0.342 32.898 32.500 0.093 0.000 0.795 87 K HN 0.358 nan 8.250 nan 0.000 0.477 88 L N 3.709 124.975 121.223 0.071 0.000 2.289 88 L HA 0.299 4.639 4.340 -0.000 0.000 0.285 88 L C -2.038 174.858 176.870 0.044 0.000 1.049 88 L CA -2.004 52.873 54.840 0.062 0.000 0.804 88 L CB 0.817 42.913 42.059 0.062 0.000 1.195 88 L HN 0.011 nan 8.230 nan 0.000 0.428 89 P HA 0.534 nan 4.420 nan 0.000 0.283 89 P C -0.058 177.256 177.300 0.024 0.000 1.278 89 P CA -0.028 63.089 63.100 0.029 0.000 0.834 89 P CB 1.702 33.418 31.700 0.027 0.000 1.150 90 G N 0.731 109.542 108.800 0.020 0.000 2.725 90 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.220 90 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.220 90 G C -0.978 173.932 174.900 0.016 0.000 1.357 90 G CA -0.614 44.496 45.100 0.016 0.000 0.866 90 G HN 0.620 nan 8.290 nan 0.000 0.548 91 D N -0.072 120.336 120.400 0.013 0.000 2.425 91 D HA 0.438 5.078 4.640 -0.000 0.000 0.247 91 D C 0.515 176.822 176.300 0.012 0.000 1.147 91 D CA 0.521 54.528 54.000 0.012 0.000 0.879 91 D CB 1.510 42.315 40.800 0.009 0.000 1.179 91 D HN 0.517 nan 8.370 nan 0.000 0.456 92 V N 1.964 121.887 119.914 0.014 0.000 3.078 92 V HA 0.302 4.422 4.120 -0.000 0.000 0.311 92 V C -0.145 175.957 176.094 0.014 0.000 1.138 92 V CA -0.822 61.488 62.300 0.016 0.000 1.007 92 V CB 2.584 34.420 31.823 0.023 0.000 1.045 92 V HN 0.675 nan 8.190 nan 0.000 0.432 93 C N 4.083 123.390 119.300 0.013 0.000 2.376 93 C HA 0.788 5.248 4.460 -0.000 0.000 0.335 93 C C -0.042 174.960 174.990 0.020 0.000 1.229 93 C CA -0.942 58.083 59.018 0.011 0.000 1.867 93 C CB 0.927 28.669 27.740 0.004 0.000 2.319 93 C HN 0.914 nan 8.230 nan 0.000 0.515 94 K N 1.525 121.939 120.400 0.023 0.000 2.400 94 K HA 0.838 5.158 4.320 -0.000 0.000 0.246 94 K C -1.135 175.490 176.600 0.041 0.000 0.995 94 K CA -0.389 55.920 56.287 0.036 0.000 0.840 94 K CB 1.360 33.882 32.500 0.037 0.000 1.293 94 K HN 0.713 nan 8.250 nan 0.000 0.445 95 C N 0.404 119.744 119.300 0.067 0.000 3.181 95 C HA 0.570 5.029 4.460 -0.000 0.000 0.362 95 C C -1.360 173.721 174.990 0.152 0.000 1.125 95 C CA -0.102 58.966 59.018 0.083 0.000 1.265 95 C CB 1.267 29.044 27.740 0.061 0.000 1.632 95 C HN 0.934 nan 8.230 nan 0.000 0.525 96 T N 3.589 118.227 114.554 0.140 0.000 2.797 96 T HA 0.809 5.159 4.350 -0.000 0.000 0.279 96 T C -0.567 174.255 174.700 0.204 0.000 0.991 96 T CA -0.340 61.844 62.100 0.139 0.000 0.979 96 T CB 1.216 70.106 68.868 0.037 0.000 0.943 96 T HN 0.951 nan 8.240 nan 0.000 0.444 97 F N -0.791 119.150 119.950 -0.015 0.000 2.980 97 F HA 0.859 5.386 4.527 -0.001 0.000 0.335 97 F C -1.675 174.110 175.800 -0.026 0.000 1.210 97 F CA -1.243 56.744 58.000 -0.021 0.000 0.986 97 F CB 1.255 40.239 39.000 -0.026 0.000 1.469 97 F HN 0.325 nan 8.300 nan 0.000 0.519 98 D N 1.238 121.619 120.400 -0.033 0.000 2.934 98 D HA 0.469 5.108 4.640 -0.000 0.000 0.230 98 D C -1.186 175.165 176.300 0.085 0.000 1.204 98 D CA -0.253 53.662 54.000 -0.142 0.000 0.873 98 D CB 2.634 43.402 40.800 -0.053 0.000 1.645 98 D HN 0.673 nan 8.370 nan 0.000 0.502 99 M N -1.143 118.436 119.600 -0.035 0.000 2.796 99 M HA 0.449 4.929 4.480 -0.000 0.000 0.303 99 M C 1.275 177.501 176.300 -0.123 0.000 1.240 99 M CA -0.721 54.574 55.300 -0.008 0.000 0.831 99 M CB 1.418 34.025 32.600 0.012 0.000 1.750 99 M HN 0.277 nan 8.290 nan 0.000 0.484 100 E N 0.546 120.645 120.200 -0.168 0.000 2.136 100 E HA -0.250 4.100 4.350 -0.000 0.000 0.208 100 E C 0.199 176.769 176.600 -0.051 0.000 1.035 100 E CA 2.618 58.945 56.400 -0.122 0.000 0.838 100 E CB -0.139 29.495 29.700 -0.109 0.000 0.748 100 E HN 0.797 nan 8.360 nan 0.000 0.459 101 Y N -2.232 118.080 120.300 0.020 0.000 2.713 101 Y HA 0.623 5.173 4.550 -0.000 0.000 0.269 101 Y C -0.287 175.595 175.900 -0.031 0.000 1.106 101 Y CA -0.070 58.028 58.100 -0.004 0.000 1.174 101 Y CB -0.256 38.203 38.460 -0.001 0.000 1.186 101 Y HN 0.025 nan 8.280 nan 0.000 0.555 102 Q N 0.094 119.905 119.800 0.017 0.000 2.429 102 Q HA 0.705 5.045 4.340 -0.000 0.000 0.247 102 Q C -1.701 174.229 176.000 -0.117 0.000 0.915 102 Q CA -0.389 55.403 55.803 -0.019 0.000 0.971 102 Q CB 0.447 29.180 28.738 -0.007 0.000 1.468 102 Q HN 0.799 nan 8.270 nan 0.000 0.439 103 K N -0.316 120.022 120.400 -0.104 0.000 2.323 103 K HA 0.922 5.242 4.320 -0.000 0.000 0.259 103 K C 0.849 177.355 176.600 -0.158 0.000 0.947 103 K CA -0.116 56.091 56.287 -0.135 0.000 0.819 103 K CB 1.201 33.656 32.500 -0.075 0.000 1.109 103 K HN 2.506 nan 8.250 nan 0.000 0.429 104 G N -0.632 108.032 108.800 -0.227 0.000 2.226 104 G HA2 0.275 4.235 3.960 -0.000 0.000 0.176 104 G HA3 0.275 4.235 3.960 -0.000 0.000 0.176 104 G C 0.150 174.895 174.900 -0.257 0.000 1.042 104 G CA 0.203 45.186 45.100 -0.196 0.000 0.732 104 G HN 1.910 nan 8.290 nan 0.000 0.494 105 V N -0.175 119.442 119.914 -0.494 0.000 2.644 105 V HA 0.904 5.024 4.120 -0.000 0.000 0.295 105 V C 0.639 176.545 176.094 -0.313 0.000 1.053 105 V CA 0.252 62.252 62.300 -0.501 0.000 0.987 105 V CB 1.476 32.790 31.823 -0.848 0.000 1.006 105 V HN 0.462 nan 8.190 nan 0.000 0.472 106 T N 6.061 120.579 114.554 -0.060 0.000 2.809 106 T HA 0.683 5.033 4.350 -0.000 0.000 0.284 106 T C -0.214 174.589 174.700 0.172 0.000 0.992 106 T CA 0.063 62.211 62.100 0.079 0.000 0.957 106 T CB 0.788 69.679 68.868 0.038 0.000 0.942 106 T HN 0.829 nan 8.240 nan 0.000 0.439 107 I N 0.372 121.093 120.570 0.251 0.000 2.577 107 I HA 0.800 4.970 4.170 -0.000 0.000 0.305 107 I C -0.219 175.960 176.117 0.102 0.000 0.986 107 I CA -0.924 60.488 61.300 0.186 0.000 1.189 107 I CB 1.588 39.678 38.000 0.151 0.000 1.355 107 I HN 0.462 nan 8.210 nan 0.000 0.476 108 E N 2.949 123.197 120.200 0.081 0.000 2.408 108 E HA 0.703 5.053 4.350 -0.000 0.000 0.275 108 E C -1.641 174.986 176.600 0.045 0.000 0.935 108 E CA -0.999 55.434 56.400 0.056 0.000 0.775 108 E CB 3.430 33.164 29.700 0.056 0.000 1.277 108 E HN 0.478 nan 8.360 nan 0.000 0.455 109 V N 1.172 121.101 119.914 0.026 0.000 2.888 109 V HA 0.212 4.332 4.120 -0.000 0.000 0.309 109 V C -1.454 174.645 176.094 0.008 0.000 1.114 109 V CA -0.542 61.764 62.300 0.011 0.000 0.940 109 V CB 2.154 33.971 31.823 -0.011 0.000 1.021 109 V HN 0.647 nan 8.190 nan 0.000 0.426 110 Q N 4.009 123.811 119.800 0.004 0.000 2.286 110 Q HA 0.199 4.539 4.340 -0.000 0.000 0.267 110 Q C 0.849 176.848 176.000 -0.003 0.000 1.028 110 Q CA -0.007 55.799 55.803 0.004 0.000 0.901 110 Q CB 1.155 29.895 28.738 0.004 0.000 1.183 110 Q HN 0.639 nan 8.270 nan 0.000 0.392 111 K N 2.273 122.673 120.400 0.001 0.000 2.089 111 K HA -0.269 4.051 4.320 -0.000 0.000 0.210 111 K C 1.844 178.443 176.600 -0.002 0.000 1.048 111 K CA 2.003 58.290 56.287 -0.001 0.000 0.926 111 K CB -0.056 32.446 32.500 0.002 0.000 0.714 111 K HN 0.564 nan 8.250 nan 0.000 0.448 112 R N 0.556 121.056 120.500 0.001 0.000 2.237 112 R HA -0.074 4.266 4.340 -0.000 0.000 0.219 112 R C 1.517 177.817 176.300 -0.001 0.000 1.080 112 R CA 0.937 57.038 56.100 0.003 0.000 0.995 112 R CB -0.059 30.244 30.300 0.004 0.000 0.875 112 R HN 0.132 nan 8.270 nan 0.000 0.462 113 Q N 0.651 120.445 119.800 -0.010 0.000 2.389 113 Q HA 0.219 4.559 4.340 -0.000 0.000 0.204 113 Q C 0.402 176.388 176.000 -0.022 0.000 0.944 113 Q CA 0.664 56.455 55.803 -0.021 0.000 0.908 113 Q CB 0.369 29.084 28.738 -0.039 0.000 1.002 113 Q HN 0.387 nan 8.270 nan 0.000 0.493 114 L N -1.337 119.876 121.223 -0.016 0.000 2.393 114 L HA 0.812 5.151 4.340 -0.000 0.000 0.260 114 L C -0.030 176.837 176.870 -0.005 0.000 1.002 114 L CA -0.840 53.991 54.840 -0.014 0.000 0.818 114 L CB 2.458 44.500 42.059 -0.028 0.000 1.369 114 L HN 0.007 nan 8.230 nan 0.000 0.412 115 G N 0.279 109.078 108.800 -0.002 0.000 2.488 115 G HA2 0.378 4.338 3.960 -0.000 0.000 0.301 115 G HA3 0.378 4.338 3.960 -0.000 0.000 0.301 115 G C -2.853 172.019 174.900 -0.047 0.000 1.339 115 G CA -0.513 44.577 45.100 -0.018 0.000 0.803 115 G HN 0.302 nan 8.290 nan 0.000 0.482 116 P HA -0.158 nan 4.420 nan 0.000 0.217 116 P C 1.177 178.341 177.300 -0.226 0.000 1.148 116 P CA 1.310 64.285 63.100 -0.208 0.000 0.834 116 P CB 0.037 31.548 31.700 -0.315 0.000 0.783 117 H N -1.827 117.244 119.070 0.003 0.000 2.547 117 H HA 0.082 4.638 4.556 -0.000 0.000 0.272 117 H C 0.330 175.663 175.328 0.008 0.000 0.989 117 H CA 0.571 56.622 56.048 0.005 0.000 1.214 117 H CB -0.449 29.314 29.762 0.002 0.000 1.389 117 H HN 0.242 nan 8.280 nan 0.000 0.577 118 D N 1.245 121.698 120.400 0.088 0.000 2.345 118 D HA 0.126 4.766 4.640 -0.000 0.000 0.247 118 D C 0.018 176.352 176.300 0.057 0.000 1.108 118 D CA -0.060 53.976 54.000 0.060 0.000 0.894 118 D CB 2.584 43.402 40.800 0.030 0.000 1.203 118 D HN -0.147 nan 8.370 nan 0.000 0.430 119 V N 2.955 122.906 119.914 0.061 0.000 2.326 119 V HA 0.151 4.271 4.120 -0.000 0.000 0.281 119 V C 0.256 176.394 176.094 0.074 0.000 1.015 119 V CA -0.744 61.615 62.300 0.099 0.000 0.823 119 V CB 1.630 33.511 31.823 0.098 0.000 1.009 119 V HN 0.234 nan 8.190 nan 0.000 0.436 120 V N 6.150 126.122 119.914 0.095 0.000 2.509 120 V HA 0.404 4.524 4.120 -0.000 0.000 0.284 120 V C -0.155 175.987 176.094 0.080 0.000 1.047 120 V CA -0.544 61.786 62.300 0.049 0.000 0.952 120 V CB 1.740 33.574 31.823 0.017 0.000 0.988 120 V HN 0.646 nan 8.190 nan 0.000 0.469 121 L N 6.832 128.044 121.223 -0.018 0.000 2.277 121 L HA 0.512 4.851 4.340 -0.000 0.000 0.284 121 L C -0.489 176.369 176.870 -0.021 0.000 1.028 121 L CA 0.196 54.997 54.840 -0.065 0.000 0.835 121 L CB 0.705 42.601 42.059 -0.271 0.000 1.215 121 L HN 0.515 nan 8.230 nan 0.000 0.425 122 L N 5.390 126.628 121.223 0.026 0.000 2.349 122 L HA 0.347 4.687 4.340 -0.000 0.000 0.275 122 L C -0.246 176.671 176.870 0.079 0.000 1.115 122 L CA -0.227 54.628 54.840 0.025 0.000 0.820 122 L CB 0.588 42.649 42.059 0.003 0.000 1.135 122 L HN 0.621 nan 8.230 nan 0.000 0.445 123 H N 2.937 122.013 119.070 0.011 0.000 2.589 123 H HA 0.375 4.931 4.556 -0.000 0.000 0.351 123 H C -1.831 173.530 175.328 0.055 0.000 1.074 123 H CA -0.596 55.477 56.048 0.041 0.000 1.203 123 H CB 2.169 31.979 29.762 0.080 0.000 1.558 123 H HN 0.570 nan 8.280 nan 0.000 0.522 124 D N 2.531 122.520 120.400 -0.685 0.000 2.671 124 D HA 0.080 4.720 4.640 -0.000 0.000 0.232 124 D C 0.807 176.744 176.300 -0.605 0.000 1.114 124 D CA -0.434 53.290 54.000 -0.460 0.000 0.858 124 D CB 1.736 42.400 40.800 -0.225 0.000 1.544 124 D HN 0.662 nan 8.370 nan 0.000 0.471 125 D N 1.209 121.445 120.400 -0.272 0.000 2.097 125 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 125 D C 0.215 176.454 176.300 -0.101 0.000 0.984 125 D CA 0.942 54.867 54.000 -0.125 0.000 0.826 125 D CB 0.052 40.846 40.800 -0.010 0.000 0.973 125 D HN 0.119 nan 8.370 nan 0.000 0.460 126 V N 0.764 120.621 119.914 -0.096 0.000 2.638 126 V HA 0.299 4.419 4.120 -0.000 0.000 0.306 126 V C -0.949 175.102 176.094 -0.071 0.000 1.052 126 V CA -1.125 61.147 62.300 -0.048 0.000 0.885 126 V CB 2.252 34.041 31.823 -0.056 0.000 0.999 126 V HN 0.184 nan 8.190 nan 0.000 0.424 127 L N 5.060 126.243 121.223 -0.067 0.000 2.262 127 L HA 0.839 5.178 4.340 -0.000 0.000 0.288 127 L C 0.342 177.176 176.870 -0.060 0.000 1.035 127 L CA 0.617 55.408 54.840 -0.081 0.000 0.820 127 L CB 0.573 42.572 42.059 -0.099 0.000 1.204 127 L HN 0.768 nan 8.230 nan 0.000 0.424 128 A N 3.199 125.986 122.820 -0.054 0.000 2.940 128 A HA 0.249 4.568 4.320 -0.000 0.000 0.210 128 A C 1.529 179.092 177.584 -0.036 0.000 2.267 128 A CA 0.775 52.789 52.037 -0.039 0.000 1.544 128 A CB -0.572 18.402 19.000 -0.043 0.000 1.180 128 A HN 0.722 nan 8.150 nan 0.000 0.403 129 T N -3.411 111.124 114.554 -0.033 0.000 3.023 129 T HA 0.352 4.702 4.350 -0.000 0.000 0.266 129 T C 1.453 176.139 174.700 -0.023 0.000 1.093 129 T CA 1.491 63.579 62.100 -0.020 0.000 1.129 129 T CB -0.055 68.807 68.868 -0.010 0.000 0.899 129 T HN 2.177 nan 8.240 nan 0.000 0.491 130 G N 0.152 108.930 108.800 -0.036 0.000 2.176 130 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.253 130 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.253 130 G C 1.094 175.966 174.900 -0.047 0.000 0.979 130 G CA 0.118 45.189 45.100 -0.048 0.000 0.641 130 G HN 0.926 nan 8.290 nan 0.000 0.530 131 G N -0.157 108.640 108.800 -0.006 0.000 2.422 131 G HA2 0.013 3.973 3.960 -0.000 0.000 0.218 131 G HA3 0.013 3.973 3.960 -0.000 0.000 0.218 131 G C 1.648 176.502 174.900 -0.077 0.000 1.146 131 G CA 2.364 47.494 45.100 0.049 0.000 0.769 131 G HN 0.645 nan 8.290 nan 0.000 0.547 132 T N 1.211 115.661 114.554 -0.173 0.000 2.777 132 T HA 0.005 4.355 4.350 -0.000 0.000 0.266 132 T C 2.402 176.813 174.700 -0.482 0.000 1.040 132 T CA 0.722 62.442 62.100 -0.635 0.000 1.141 132 T CB -0.178 68.513 68.868 -0.296 0.000 0.868 132 T HN 0.119 nan 8.240 nan 0.000 0.444 133 L N 0.177 121.250 121.223 -0.252 0.000 2.046 133 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 133 L C 2.433 179.202 176.870 -0.167 0.000 1.077 133 L CA 0.788 55.518 54.840 -0.183 0.000 0.747 133 L CB -0.423 41.564 42.059 -0.119 0.000 0.896 133 L HN 0.204 nan 8.230 nan 0.000 0.432 134 L N -0.113 121.024 121.223 -0.144 0.000 2.042 134 L HA -0.197 4.142 4.340 -0.000 0.000 0.210 134 L C 2.609 179.403 176.870 -0.126 0.000 1.076 134 L CA 2.050 56.828 54.840 -0.103 0.000 0.749 134 L CB -0.659 41.363 42.059 -0.062 0.000 0.893 134 L HN 0.185 nan 8.230 nan 0.000 0.432 135 A N -1.000 121.693 122.820 -0.213 0.000 1.930 135 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 135 A C 2.421 179.884 177.584 -0.202 0.000 1.175 135 A CA 1.577 53.483 52.037 -0.219 0.000 0.627 135 A CB -0.981 17.760 19.000 -0.432 0.000 0.815 135 A HN 0.517 nan 8.150 nan 0.000 0.443 136 A N 0.068 122.742 122.820 -0.244 0.000 1.898 136 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 136 A C 2.083 179.606 177.584 -0.102 0.000 1.181 136 A CA 1.446 53.384 52.037 -0.165 0.000 0.620 136 A CB -0.584 18.317 19.000 -0.163 0.000 0.819 136 A HN 0.499 nan 8.150 nan 0.000 0.442 137 I N -0.335 120.179 120.570 -0.094 0.000 2.226 137 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 137 I C 2.468 178.552 176.117 -0.054 0.000 1.100 137 I CA 1.625 62.886 61.300 -0.065 0.000 1.374 137 I CB -0.531 37.434 38.000 -0.060 0.000 1.057 137 I HN 0.419 nan 8.210 nan 0.000 0.413 138 E N 0.920 121.086 120.200 -0.056 0.000 2.058 138 E HA -0.230 4.119 4.350 -0.000 0.000 0.194 138 E C 2.367 178.947 176.600 -0.033 0.000 0.997 138 E CA 1.222 57.599 56.400 -0.039 0.000 0.801 138 E CB -0.184 29.497 29.700 -0.031 0.000 0.746 138 E HN 0.451 nan 8.360 nan 0.000 0.450 139 L N 0.518 121.717 121.223 -0.040 0.000 2.012 139 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 139 L C 2.632 179.484 176.870 -0.030 0.000 1.073 139 L CA 1.057 55.880 54.840 -0.029 0.000 0.748 139 L CB -0.377 41.662 42.059 -0.033 0.000 0.891 139 L HN 0.377 nan 8.230 nan 0.000 0.431 140 C N -0.181 119.096 119.300 -0.038 0.000 2.413 140 C HA -0.168 4.292 4.460 -0.000 0.000 0.276 140 C C 2.567 177.540 174.990 -0.029 0.000 1.248 140 C CA 0.755 59.752 59.018 -0.035 0.000 1.742 140 C CB -0.835 26.883 27.740 -0.037 0.000 2.017 140 C HN 0.522 nan 8.230 nan 0.000 0.481 141 E N 0.498 120.681 120.200 -0.030 0.000 2.106 141 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 141 E C 2.208 178.793 176.600 -0.024 0.000 0.984 141 E CA 1.849 58.233 56.400 -0.027 0.000 0.806 141 E CB -0.292 29.391 29.700 -0.028 0.000 0.750 141 E HN 0.839 nan 8.360 nan 0.000 0.458 142 T N -0.836 113.706 114.554 -0.020 0.000 2.915 142 T HA -0.014 4.336 4.350 -0.000 0.000 0.269 142 T C 1.964 176.654 174.700 -0.016 0.000 1.071 142 T CA 0.907 62.998 62.100 -0.015 0.000 1.132 142 T CB -0.088 68.774 68.868 -0.010 0.000 0.878 142 T HN 0.127 nan 8.240 nan 0.000 0.479 143 A N 0.749 123.558 122.820 -0.018 0.000 2.206 143 A HA 0.563 4.882 4.320 -0.000 0.000 0.211 143 A C 2.075 179.646 177.584 -0.022 0.000 1.158 143 A CA 0.811 52.838 52.037 -0.017 0.000 0.761 143 A CB -0.952 18.036 19.000 -0.019 0.000 0.801 143 A HN 1.333 nan 8.150 nan 0.000 0.473 144 G N -2.203 106.581 108.800 -0.027 0.000 2.211 144 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.201 144 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.201 144 G C 0.136 175.010 174.900 -0.042 0.000 0.997 144 G CA -0.094 44.984 45.100 -0.037 0.000 0.652 144 G HN 0.682 nan 8.290 nan 0.000 0.500 145 V N 2.030 121.924 119.914 -0.032 0.000 2.637 145 V HA 0.287 4.407 4.120 -0.000 0.000 0.296 145 V C 0.972 177.049 176.094 -0.027 0.000 1.046 145 V CA 0.071 62.355 62.300 -0.026 0.000 1.066 145 V CB 1.188 33.001 31.823 -0.017 0.000 0.968 145 V HN 0.330 nan 8.190 nan 0.000 0.483 146 K N 5.853 126.238 120.400 -0.025 0.000 2.298 146 K HA 0.194 4.514 4.320 -0.000 0.000 0.280 146 K C -1.675 174.909 176.600 -0.027 0.000 1.032 146 K CA -1.293 54.978 56.287 -0.026 0.000 0.958 146 K CB 0.682 33.169 32.500 -0.022 0.000 0.978 146 K HN 0.350 nan 8.250 nan 0.000 0.472 147 P HA -0.231 nan 4.420 nan 0.000 0.216 147 P C 0.096 177.356 177.300 -0.067 0.000 1.154 147 P CA 1.457 64.530 63.100 -0.047 0.000 0.865 147 P CB 0.214 31.890 31.700 -0.041 0.000 0.789 148 E N -1.429 118.737 120.200 -0.056 0.000 2.516 148 E HA -0.059 4.291 4.350 -0.000 0.000 0.199 148 E C 0.672 177.226 176.600 -0.076 0.000 1.069 148 E CA 0.567 56.922 56.400 -0.075 0.000 0.876 148 E CB -0.942 28.735 29.700 -0.038 0.000 0.843 148 E HN 0.288 nan 8.360 nan 0.000 0.530 149 N N 0.490 119.173 118.700 -0.029 0.000 2.321 149 N HA 0.213 4.953 4.740 -0.000 0.000 0.242 149 N C -0.699 174.861 175.510 0.084 0.000 1.141 149 N CA 0.039 53.127 53.050 0.064 0.000 0.864 149 N CB 0.657 39.190 38.487 0.076 0.000 1.100 149 N HN 0.179 nan 8.380 nan 0.000 0.510 150 I N 0.747 121.279 120.570 -0.062 0.000 2.436 150 I HA 0.323 4.492 4.170 -0.000 0.000 0.289 150 I C -1.000 175.025 176.117 -0.153 0.000 1.010 150 I CA -0.772 60.520 61.300 -0.014 0.000 1.098 150 I CB 1.136 39.112 38.000 -0.040 0.000 1.266 150 I HN -0.125 nan 8.210 nan 0.000 0.434 151 Y N 5.784 126.113 120.300 0.047 0.000 2.524 151 Y HA 0.652 5.203 4.550 0.000 0.000 0.344 151 Y C -0.172 175.777 175.900 0.083 0.000 1.012 151 Y CA -0.831 57.336 58.100 0.113 0.000 1.068 151 Y CB 2.023 40.603 38.460 0.199 0.000 1.249 151 Y HN 0.291 nan 8.280 nan 0.000 0.468 152 I N 2.205 122.939 120.570 0.273 0.000 2.498 152 I HA 0.360 4.529 4.170 -0.000 0.000 0.290 152 I C -1.087 175.168 176.117 0.230 0.000 1.032 152 I CA -0.727 60.675 61.300 0.170 0.000 1.073 152 I CB 2.113 40.158 38.000 0.074 0.000 1.251 152 I HN 0.598 nan 8.210 nan 0.000 0.426 153 N N 5.371 124.166 118.700 0.160 0.000 2.295 153 N HA 0.700 5.440 4.740 -0.000 0.000 0.293 153 N C -1.452 174.052 175.510 -0.012 0.000 1.040 153 N CA -0.543 52.605 53.050 0.163 0.000 0.840 153 N CB 2.055 40.728 38.487 0.311 0.000 1.468 153 N HN 0.411 nan 8.380 nan 0.000 0.478 154 V N 1.815 121.654 119.914 -0.126 0.000 2.823 154 V HA 0.529 4.648 4.120 -0.000 0.000 0.312 154 V C 0.573 176.561 176.094 -0.177 0.000 1.072 154 V CA -0.878 61.292 62.300 -0.216 0.000 0.937 154 V CB 1.581 33.290 31.823 -0.190 0.000 1.013 154 V HN 0.642 nan 8.190 nan 0.000 0.430 155 L N 2.508 123.671 121.223 -0.101 0.000 2.068 155 L HA 0.356 4.695 4.340 -0.000 0.000 0.204 155 L C 0.319 177.161 176.870 -0.046 0.000 1.076 155 L CA 1.618 56.444 54.840 -0.025 0.000 0.753 155 L CB -0.526 41.576 42.059 0.073 0.000 0.910 155 L HN 0.854 nan 8.230 nan 0.000 0.439 156 Y N 0.303 120.486 120.300 -0.194 0.000 2.373 156 Y HA 0.443 4.993 4.550 -0.000 0.000 0.336 156 Y C -0.678 175.104 175.900 -0.196 0.000 0.979 156 Y CA -1.026 56.944 58.100 -0.217 0.000 1.080 156 Y CB 1.005 39.343 38.460 -0.203 0.000 1.190 156 Y HN 0.171 nan 8.280 nan 0.000 0.446 157 E N 6.851 126.702 120.200 -0.580 0.000 2.145 157 E HA 0.391 4.740 4.350 -0.000 0.000 0.270 157 E C -1.202 175.093 176.600 -0.507 0.000 0.906 157 E CA -0.628 55.528 56.400 -0.407 0.000 0.761 157 E CB 0.856 30.377 29.700 -0.298 0.000 1.116 157 E HN 0.770 nan 8.360 nan 0.000 0.408 158 I N 5.546 125.961 120.570 -0.257 0.000 2.243 158 I HA 0.059 4.229 4.170 -0.000 0.000 0.289 158 I C 1.041 177.079 176.117 -0.132 0.000 1.140 158 I CA -0.073 61.126 61.300 -0.169 0.000 1.289 158 I CB 0.289 38.280 38.000 -0.015 0.000 1.498 158 I HN 0.664 nan 8.210 nan 0.000 0.561 159 E N 3.467 123.568 120.200 -0.164 0.000 2.187 159 E HA -0.293 4.057 4.350 -0.000 0.000 0.199 159 E C 2.310 178.884 176.600 -0.044 0.000 1.004 159 E CA 1.488 57.834 56.400 -0.090 0.000 0.813 159 E CB 0.024 29.687 29.700 -0.062 0.000 0.736 159 E HN 0.822 nan 8.360 nan 0.000 0.468 160 A N 1.150 123.937 122.820 -0.054 0.000 1.986 160 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 160 A C 2.038 179.620 177.584 -0.003 0.000 1.171 160 A CA 1.159 53.187 52.037 -0.014 0.000 0.640 160 A CB -0.523 18.468 19.000 -0.015 0.000 0.811 160 A HN 0.188 nan 8.150 nan 0.000 0.451 161 L N -0.437 120.779 121.223 -0.012 0.000 2.612 161 L HA 0.006 4.346 4.340 -0.000 0.000 0.230 161 L C 0.794 177.658 176.870 -0.009 0.000 1.140 161 L CA 0.552 55.389 54.840 -0.006 0.000 0.896 161 L CB -0.478 41.577 42.059 -0.007 0.000 1.065 161 L HN 0.640 nan 8.230 nan 0.000 0.447 162 K N -0.619 119.775 120.400 -0.010 0.000 3.100 162 K HA -0.249 4.070 4.320 -0.000 0.000 0.261 162 K C 0.946 177.537 176.600 -0.015 0.000 0.920 162 K CA 0.552 56.834 56.287 -0.009 0.000 0.683 162 K CB -2.423 30.077 32.500 0.000 0.000 1.349 162 K HN 0.362 nan 8.250 nan 0.000 0.473 163 G N 0.916 109.701 108.800 -0.026 0.000 2.443 163 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 163 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 163 G C 1.391 176.273 174.900 -0.030 0.000 1.131 163 G CA 0.757 45.839 45.100 -0.030 0.000 0.775 163 G HN 0.545 nan 8.290 nan 0.000 0.547 164 R N 0.514 120.996 120.500 -0.029 0.000 2.083 164 R HA -0.114 4.225 4.340 -0.000 0.000 0.237 164 R C 2.358 178.650 176.300 -0.015 0.000 1.137 164 R CA 1.919 58.005 56.100 -0.023 0.000 0.951 164 R CB -0.357 29.932 30.300 -0.018 0.000 0.851 164 R HN 0.496 nan 8.270 nan 0.000 0.434 165 E N 0.176 120.369 120.200 -0.011 0.000 2.106 165 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 165 E C 1.859 178.453 176.600 -0.010 0.000 0.984 165 E CA 1.340 57.736 56.400 -0.008 0.000 0.806 165 E CB 0.075 29.773 29.700 -0.004 0.000 0.750 165 E HN 0.119 nan 8.360 nan 0.000 0.458 166 K N 0.194 120.586 120.400 -0.013 0.000 2.009 166 K HA -0.128 4.192 4.320 -0.000 0.000 0.210 166 K C 1.885 178.474 176.600 -0.019 0.000 1.049 166 K CA 1.665 57.944 56.287 -0.013 0.000 0.929 166 K CB -0.388 32.103 32.500 -0.014 0.000 0.714 166 K HN 0.042 nan 8.250 nan 0.000 0.440 167 V N 0.505 120.404 119.914 -0.025 0.000 2.626 167 V HA -0.078 4.042 4.120 -0.000 0.000 0.252 167 V C 2.195 178.274 176.094 -0.026 0.000 1.067 167 V CA 1.767 64.048 62.300 -0.031 0.000 1.081 167 V CB -0.767 31.034 31.823 -0.037 0.000 0.686 167 V HN 0.602 nan 8.190 nan 0.000 0.468 168 G N -0.884 107.905 108.800 -0.019 0.000 2.535 168 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 168 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 168 G C 1.438 176.327 174.900 -0.019 0.000 1.122 168 G CA 0.257 45.347 45.100 -0.017 0.000 0.769 168 G HN 0.438 nan 8.290 nan 0.000 0.549 169 Q N -0.051 119.738 119.800 -0.019 0.000 2.230 169 Q HA 0.045 4.385 4.340 -0.000 0.000 0.202 169 Q C 2.086 178.072 176.000 -0.023 0.000 0.963 169 Q CA 0.862 56.654 55.803 -0.018 0.000 0.866 169 Q CB 0.076 28.805 28.738 -0.015 0.000 0.931 169 Q HN 0.380 nan 8.270 nan 0.000 0.452 170 K N -1.602 118.781 120.400 -0.029 0.000 2.387 170 K HA 0.153 4.472 4.320 -0.000 0.000 0.197 170 K C 0.439 177.013 176.600 -0.043 0.000 1.127 170 K CA 0.116 56.382 56.287 -0.035 0.000 0.950 170 K CB 1.047 33.525 32.500 -0.038 0.000 1.017 170 K HN 0.014 nan 8.250 nan 0.000 0.519 171 C N 1.738 121.013 119.300 -0.042 0.000 2.716 171 C HA 0.331 4.791 4.460 -0.000 0.000 0.366 171 C C 0.917 175.886 174.990 -0.035 0.000 1.073 171 C CA -0.351 58.637 59.018 -0.051 0.000 1.260 171 C CB 0.785 28.493 27.740 -0.053 0.000 1.755 171 C HN 0.593 nan 8.230 nan 0.000 0.475 172 T N 1.110 115.641 114.554 -0.038 0.000 3.092 172 T HA 0.271 4.621 4.350 -0.000 0.000 0.258 172 T C 0.470 175.173 174.700 0.005 0.000 1.031 172 T CA -0.131 61.961 62.100 -0.015 0.000 0.925 172 T CB -0.234 68.625 68.868 -0.015 0.000 1.036 172 T HN 0.747 nan 8.240 nan 0.000 0.544 173 R N 1.578 122.074 120.500 -0.007 0.000 2.825 173 R HA 0.488 4.828 4.340 -0.000 0.000 0.261 173 R C -1.232 175.154 176.300 0.143 0.000 1.341 173 R CA -0.625 55.511 56.100 0.059 0.000 1.353 173 R CB 0.264 30.528 30.300 -0.059 0.000 1.191 173 R HN 0.183 nan 8.270 nan 0.000 0.590 174 L N 3.193 124.498 121.223 0.137 0.000 2.342 174 L HA 0.446 4.786 4.340 -0.000 0.000 0.276 174 L C -1.522 175.460 176.870 0.187 0.000 0.997 174 L CA -1.042 53.881 54.840 0.139 0.000 0.838 174 L CB 1.071 43.164 42.059 0.057 0.000 1.224 174 L HN 0.270 nan 8.230 nan 0.000 0.416 175 F N 5.043 124.997 119.950 0.007 0.000 2.402 175 F HA 0.702 5.229 4.527 -0.001 0.000 0.355 175 F C -0.258 175.488 175.800 -0.089 0.000 1.123 175 F CA -0.738 57.187 58.000 -0.125 0.000 1.021 175 F CB 1.376 40.086 39.000 -0.485 0.000 1.160 175 F HN 0.608 nan 8.300 nan 0.000 0.451 176 S N 4.481 119.886 115.700 -0.493 0.000 2.475 176 S HA 0.503 4.973 4.470 -0.000 0.000 0.298 176 S C 0.462 174.566 174.600 -0.827 0.000 1.119 176 S CA -0.726 57.137 58.200 -0.562 0.000 1.085 176 S CB 1.612 64.630 63.200 -0.304 0.000 1.028 176 S HN 0.467 nan 8.310 nan 0.000 0.489 177 V N 2.676 122.165 119.914 -0.709 0.000 2.379 177 V HA 0.128 4.248 4.120 -0.000 0.000 0.245 177 V C 0.617 176.550 176.094 -0.267 0.000 1.044 177 V CA 1.193 63.194 62.300 -0.499 0.000 1.036 177 V CB -0.623 31.035 31.823 -0.275 0.000 0.664 177 V HN 0.804 nan 8.190 nan 0.000 0.453 178 I N -0.421 119.975 120.570 -0.290 0.000 2.608 178 I HA 0.486 4.656 4.170 -0.000 0.000 0.295 178 I C -0.467 175.339 176.117 -0.520 0.000 1.049 178 I CA -0.640 60.447 61.300 -0.355 0.000 1.063 178 I CB 2.285 40.069 38.000 -0.360 0.000 1.248 178 I HN 0.048 nan 8.210 nan 0.000 0.424 179 R N 3.103 123.292 120.500 -0.519 0.000 2.670 179 R HA 0.357 4.697 4.340 -0.000 0.000 0.289 179 R C -0.686 175.263 176.300 -0.586 0.000 0.965 179 R CA -0.904 54.873 56.100 -0.539 0.000 0.899 179 R CB 2.245 32.398 30.300 -0.244 0.000 1.173 179 R HN 0.560 nan 8.270 nan 0.000 0.456 180 E N 2.299 122.086 120.200 -0.688 0.000 2.452 180 E HA -0.062 4.288 4.350 -0.000 0.000 0.261 180 E C -0.697 175.813 176.600 -0.150 0.000 0.987 180 E CA 0.066 56.265 56.400 -0.335 0.000 0.926 180 E CB 0.506 30.083 29.700 -0.205 0.000 0.934 180 E HN 0.454 nan 8.360 nan 0.000 0.452 181 H N 2.226 121.346 119.070 0.083 0.000 2.871 181 H HA 0.051 4.606 4.556 -0.000 0.000 0.355 181 H C -0.164 175.128 175.328 -0.059 0.000 1.092 181 H CA -0.239 55.846 56.048 0.062 0.000 1.420 181 H CB 0.557 30.366 29.762 0.079 0.000 1.400 181 H HN 0.527 nan 8.280 nan 0.000 0.604 182 H N 0.000 119.178 119.070 0.180 0.000 2.539 182 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 182 H CA 0.000 56.105 56.048 0.095 0.000 1.023 182 H CB 0.000 29.799 29.762 0.061 0.000 1.292 182 H HN 0.000 nan 8.280 nan 0.000 0.496