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 1e9z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLTPKELDK LMLHYAGELA KKRKEKGIKL NYVEAVALIS AHIMEEARAG DATA SEQUENCE KKTAAELMQE GRTLLKPDDV MDGVASMIHE VGIEAMFPDG TKLVTVHTPI DATA SEQUENCE EANGKLVPGE LFLKNEDITI NEGKKAVSVK VKNVGDRPVQ IGSHFHFFEV DATA SEQUENCE NRCLDFDREK TFGKRLDIAA GTAVRFEPGE EKSVELIDIG GNRRIFGFNA DATA SEQUENCE LVDRQADNES KKIALHRAKE RGFHGAKSDD NYVKTIKE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 K N 1.349 121.747 120.400 -0.002 0.000 2.216 2 K HA 0.003 4.323 4.320 0.000 0.000 0.252 2 K C -0.506 176.094 176.600 -0.001 0.000 1.335 2 K CA 0.341 56.627 56.287 -0.001 0.000 1.323 2 K CB -0.469 32.031 32.500 -0.001 0.000 0.776 2 K HN 0.590 nan 8.250 nan 0.000 0.491 3 L N 3.416 124.639 121.223 -0.000 0.000 2.283 3 L HA 0.049 4.389 4.340 0.000 0.000 0.287 3 L C 0.668 177.539 176.870 0.003 0.000 1.073 3 L CA 0.283 55.123 54.840 0.001 0.000 0.822 3 L CB 0.578 42.638 42.059 0.002 0.000 1.186 3 L HN 0.626 nan 8.230 nan 0.000 0.436 4 T N 2.881 117.437 114.554 0.003 0.000 2.919 4 T HA 0.221 4.571 4.350 0.000 0.000 0.302 4 T C -1.460 173.244 174.700 0.007 0.000 1.031 4 T CA -1.389 60.714 62.100 0.005 0.000 1.127 4 T CB 0.821 69.692 68.868 0.005 0.000 0.952 4 T HN 0.519 nan 8.240 nan 0.000 0.540 5 P HA -0.201 nan 4.420 nan 0.000 0.218 5 P C 1.333 178.640 177.300 0.012 0.000 1.146 5 P CA 1.004 64.110 63.100 0.010 0.000 0.820 5 P CB 0.188 31.893 31.700 0.009 0.000 0.778 6 K N 1.012 121.419 120.400 0.011 0.000 2.057 6 K HA -0.150 4.170 4.320 0.000 0.000 0.206 6 K C 1.939 178.546 176.600 0.012 0.000 1.050 6 K CA 1.446 57.740 56.287 0.012 0.000 0.935 6 K CB -0.268 32.238 32.500 0.011 0.000 0.715 6 K HN 0.184 nan 8.250 nan 0.000 0.439 7 E N 0.773 120.978 120.200 0.008 0.000 2.051 7 E HA -0.158 4.192 4.350 0.000 0.000 0.192 7 E C 2.077 178.687 176.600 0.017 0.000 0.991 7 E CA 0.871 57.275 56.400 0.007 0.000 0.799 7 E CB -0.061 29.640 29.700 0.001 0.000 0.748 7 E HN 0.145 nan 8.360 nan 0.000 0.449 8 L N 1.710 122.944 121.223 0.019 0.000 2.042 8 L HA -0.220 4.120 4.340 0.000 0.000 0.210 8 L C 2.041 178.934 176.870 0.038 0.000 1.076 8 L CA 1.670 56.527 54.840 0.028 0.000 0.749 8 L CB -1.316 40.756 42.059 0.021 0.000 0.893 8 L HN 0.168 nan 8.230 nan 0.000 0.432 9 D N 0.075 120.493 120.400 0.030 0.000 2.149 9 D HA -0.206 4.434 4.640 0.000 0.000 0.194 9 D C 2.142 178.467 176.300 0.043 0.000 1.001 9 D CA 1.265 55.285 54.000 0.032 0.000 0.849 9 D CB 0.258 41.072 40.800 0.024 0.000 0.939 9 D HN 0.269 nan 8.370 nan 0.000 0.449 10 K N 0.420 120.843 120.400 0.038 0.000 2.007 10 K HA -0.071 4.249 4.320 0.000 0.000 0.206 10 K C 2.256 178.907 176.600 0.084 0.000 1.047 10 K CA 0.045 56.358 56.287 0.043 0.000 0.937 10 K CB -1.087 31.422 32.500 0.015 0.000 0.718 10 K HN 0.132 nan 8.250 nan 0.000 0.438 11 L N 1.791 123.067 121.223 0.087 0.000 2.151 11 L HA -0.196 4.144 4.340 0.000 0.000 0.215 11 L C 2.364 179.407 176.870 0.289 0.000 1.084 11 L CA 1.586 56.527 54.840 0.168 0.000 0.764 11 L CB -0.362 41.775 42.059 0.130 0.000 0.891 11 L HN 0.226 nan 8.230 nan 0.000 0.435 12 M N -1.638 118.068 119.600 0.177 0.000 2.098 12 M HA -0.149 4.331 4.480 0.000 0.000 0.262 12 M C 2.262 178.654 176.300 0.153 0.000 1.072 12 M CA 1.905 57.301 55.300 0.160 0.000 1.133 12 M CB -0.790 31.861 32.600 0.086 0.000 1.344 12 M HN 0.375 nan 8.290 nan 0.000 0.414 13 L N 0.642 121.927 121.223 0.103 0.000 1.990 13 L HA -0.258 4.082 4.340 0.000 0.000 0.213 13 L C 2.503 179.398 176.870 0.041 0.000 1.072 13 L CA 2.761 57.636 54.840 0.059 0.000 0.755 13 L CB -1.394 40.689 42.059 0.040 0.000 0.889 13 L HN 0.567 nan 8.230 nan 0.000 0.432 14 H N -1.481 117.564 119.070 -0.041 0.000 2.267 14 H HA -0.313 4.243 4.556 0.000 0.000 0.291 14 H C 2.003 177.191 175.328 -0.234 0.000 1.094 14 H CA 2.840 58.783 56.048 -0.175 0.000 1.227 14 H CB -0.697 28.895 29.762 -0.284 0.000 1.351 14 H HN 0.501 nan 8.280 nan 0.000 0.483 15 Y N -0.213 120.044 120.300 -0.072 0.000 2.352 15 Y HA -0.037 4.513 4.550 0.000 0.000 0.292 15 Y C 2.751 178.585 175.900 -0.111 0.000 1.136 15 Y CA 0.799 58.824 58.100 -0.125 0.000 1.227 15 Y CB -0.567 37.902 38.460 0.014 0.000 0.991 15 Y HN 0.437 nan 8.280 nan 0.000 0.545 16 A N 0.173 123.017 122.820 0.040 0.000 1.978 16 A HA -0.137 4.183 4.320 0.000 0.000 0.220 16 A C 2.558 180.108 177.584 -0.058 0.000 1.170 16 A CA 1.803 53.844 52.037 0.006 0.000 0.636 16 A CB -1.365 17.640 19.000 0.008 0.000 0.810 16 A HN 0.467 nan 8.150 nan 0.000 0.448 17 G N -0.789 107.928 108.800 -0.138 0.000 2.414 17 G HA2 -0.165 3.795 3.960 0.000 0.000 0.215 17 G HA3 -0.165 3.795 3.960 0.000 0.000 0.215 17 G C 1.424 176.207 174.900 -0.196 0.000 1.188 17 G CA 0.821 45.816 45.100 -0.176 0.000 0.783 17 G HN 0.422 nan 8.290 nan 0.000 0.537 18 E N 0.262 120.272 120.200 -0.316 0.000 2.086 18 E HA -0.153 4.197 4.350 0.000 0.000 0.200 18 E C 2.453 179.006 176.600 -0.080 0.000 1.012 18 E CA 0.684 56.952 56.400 -0.220 0.000 0.812 18 E CB -0.475 29.092 29.700 -0.222 0.000 0.743 18 E HN 0.405 nan 8.360 nan 0.000 0.453 19 L N 0.257 121.459 121.223 -0.035 0.000 1.989 19 L HA -0.262 4.078 4.340 0.000 0.000 0.211 19 L C 2.393 179.249 176.870 -0.022 0.000 1.071 19 L CA 1.702 56.538 54.840 -0.007 0.000 0.749 19 L CB -0.472 41.592 42.059 0.009 0.000 0.890 19 L HN 0.090 nan 8.230 nan 0.000 0.431 20 A N 1.159 123.957 122.820 -0.037 0.000 1.859 20 A HA -0.345 3.975 4.320 0.000 0.000 0.218 20 A C 2.163 179.727 177.584 -0.033 0.000 1.209 20 A CA 2.783 54.798 52.037 -0.036 0.000 0.639 20 A CB -0.791 18.179 19.000 -0.049 0.000 0.835 20 A HN 0.657 nan 8.150 nan 0.000 0.450 21 K N -0.062 120.311 120.400 -0.046 0.000 2.032 21 K HA -0.178 4.142 4.320 0.000 0.000 0.209 21 K C 1.782 178.368 176.600 -0.022 0.000 1.048 21 K CA 1.981 58.248 56.287 -0.034 0.000 0.927 21 K CB -0.360 32.114 32.500 -0.043 0.000 0.712 21 K HN 0.422 nan 8.250 nan 0.000 0.441 22 K N 0.274 120.660 120.400 -0.023 0.000 2.211 22 K HA -0.090 4.230 4.320 0.000 0.000 0.204 22 K C 2.334 178.931 176.600 -0.005 0.000 1.047 22 K CA 1.448 57.729 56.287 -0.010 0.000 0.935 22 K CB -0.090 32.408 32.500 -0.003 0.000 0.728 22 K HN 0.246 nan 8.250 nan 0.000 0.452 23 R N 1.175 121.671 120.500 -0.007 0.000 2.052 23 R HA -0.096 4.244 4.340 0.000 0.000 0.226 23 R C 2.395 178.693 176.300 -0.003 0.000 1.145 23 R CA 1.570 57.669 56.100 -0.003 0.000 0.952 23 R CB -0.192 30.107 30.300 -0.002 0.000 0.847 23 R HN 0.179 nan 8.270 nan 0.000 0.431 24 K N 1.305 121.702 120.400 -0.005 0.000 2.113 24 K HA -0.240 4.080 4.320 0.000 0.000 0.208 24 K C 1.917 178.515 176.600 -0.003 0.000 1.047 24 K CA 2.037 58.321 56.287 -0.004 0.000 0.928 24 K CB -0.277 32.219 32.500 -0.006 0.000 0.716 24 K HN 0.215 nan 8.250 nan 0.000 0.446 25 E N 1.609 121.807 120.200 -0.003 0.000 2.065 25 E HA -0.237 4.113 4.350 0.000 0.000 0.201 25 E C 1.123 177.723 176.600 0.000 0.000 1.016 25 E CA 1.655 58.054 56.400 -0.001 0.000 0.818 25 E CB -0.039 29.660 29.700 -0.002 0.000 0.749 25 E HN 0.404 nan 8.360 nan 0.000 0.453 26 K N -0.382 120.019 120.400 0.001 0.000 2.632 26 K HA 0.048 4.368 4.320 0.000 0.000 0.196 26 K C 0.439 177.040 176.600 0.002 0.000 1.023 26 K CA 0.393 56.681 56.287 0.002 0.000 1.098 26 K CB -0.030 32.472 32.500 0.003 0.000 0.862 26 K HN 0.406 nan 8.250 nan 0.000 0.504 27 G N 2.287 111.088 108.800 0.001 0.000 2.289 27 G HA2 -0.261 3.699 3.960 0.000 0.000 0.280 27 G HA3 -0.261 3.699 3.960 0.000 0.000 0.280 27 G C -0.291 174.610 174.900 0.002 0.000 1.089 27 G CA -0.058 45.043 45.100 0.002 0.000 0.939 27 G HN 0.437 nan 8.290 nan 0.000 0.499 28 I N -0.275 120.297 120.570 0.002 0.000 2.498 28 I HA 0.460 4.630 4.170 0.000 0.000 0.290 28 I C -0.093 176.026 176.117 0.003 0.000 1.032 28 I CA -1.427 59.875 61.300 0.003 0.000 1.073 28 I CB 0.929 38.932 38.000 0.004 0.000 1.251 28 I HN -0.050 nan 8.210 nan 0.000 0.426 29 K N 8.227 128.630 120.400 0.005 0.000 2.430 29 K HA 0.163 4.483 4.320 0.000 0.000 0.280 29 K C -0.536 176.069 176.600 0.008 0.000 1.063 29 K CA 0.101 56.392 56.287 0.006 0.000 1.071 29 K CB 0.003 32.509 32.500 0.009 0.000 0.899 29 K HN 0.592 nan 8.250 nan 0.000 0.473 30 L N 3.370 124.595 121.223 0.004 0.000 2.439 30 L HA -0.018 4.322 4.340 0.000 0.000 0.269 30 L C 1.071 177.951 176.870 0.016 0.000 1.179 30 L CA -0.393 54.450 54.840 0.004 0.000 0.828 30 L CB 0.053 42.107 42.059 -0.009 0.000 1.106 30 L HN 0.678 nan 8.230 nan 0.000 0.467 31 N N 0.763 119.479 118.700 0.026 0.000 2.538 31 N HA 0.031 4.771 4.740 0.000 0.000 0.292 31 N C 0.693 176.250 175.510 0.077 0.000 1.262 31 N CA -0.537 52.549 53.050 0.060 0.000 0.976 31 N CB 0.082 38.612 38.487 0.071 0.000 1.161 31 N HN 0.528 nan 8.380 nan 0.000 0.598 32 Y N 0.318 120.620 120.300 0.002 0.000 1.956 32 Y HA -0.330 4.220 4.550 0.000 0.000 0.258 32 Y C 2.004 177.906 175.900 0.003 0.000 1.152 32 Y CA 2.638 60.741 58.100 0.005 0.000 1.093 32 Y CB -0.849 37.616 38.460 0.008 0.000 0.945 32 Y HN 0.260 nan 8.280 nan 0.000 0.488 33 V N 0.903 120.809 119.914 -0.012 0.000 2.215 33 V HA -0.419 3.701 4.120 0.000 0.000 0.249 33 V C 2.255 178.273 176.094 -0.127 0.000 1.054 33 V CA 2.541 64.776 62.300 -0.108 0.000 1.012 33 V CB -1.037 30.808 31.823 0.037 0.000 0.639 33 V HN 0.547 nan 8.190 nan 0.000 0.448 34 E N 0.243 120.412 120.200 -0.052 0.000 2.164 34 E HA -0.339 4.011 4.350 0.000 0.000 0.206 34 E C 2.207 178.762 176.600 -0.075 0.000 1.032 34 E CA 1.676 58.047 56.400 -0.049 0.000 0.832 34 E CB -0.458 29.230 29.700 -0.020 0.000 0.742 34 E HN 0.654 nan 8.360 nan 0.000 0.460 35 A N 0.971 123.735 122.820 -0.094 0.000 1.835 35 A HA -0.159 4.161 4.320 0.000 0.000 0.215 35 A C 2.582 180.085 177.584 -0.135 0.000 1.199 35 A CA 1.571 53.548 52.037 -0.101 0.000 0.615 35 A CB -0.944 17.999 19.000 -0.095 0.000 0.838 35 A HN 0.122 nan 8.150 nan 0.000 0.444 36 V N 0.218 119.995 119.914 -0.230 0.000 2.233 36 V HA -0.367 3.753 4.120 0.000 0.000 0.252 36 V C 3.023 179.032 176.094 -0.143 0.000 1.063 36 V CA 2.499 64.657 62.300 -0.238 0.000 1.032 36 V CB -1.666 29.920 31.823 -0.394 0.000 0.645 36 V HN 0.689 nan 8.190 nan 0.000 0.446 37 A N 0.038 122.782 122.820 -0.126 0.000 1.848 37 A HA -0.276 4.044 4.320 0.000 0.000 0.217 37 A C 2.179 179.722 177.584 -0.069 0.000 1.220 37 A CA 2.508 54.495 52.037 -0.082 0.000 0.645 37 A CB -1.014 17.944 19.000 -0.071 0.000 0.842 37 A HN 0.469 nan 8.150 nan 0.000 0.451 38 L N 0.148 121.330 121.223 -0.069 0.000 2.026 38 L HA -0.289 4.051 4.340 0.000 0.000 0.231 38 L C 2.362 179.221 176.870 -0.018 0.000 1.095 38 L CA 2.569 57.380 54.840 -0.049 0.000 0.810 38 L CB -0.814 41.217 42.059 -0.045 0.000 0.909 38 L HN 0.542 nan 8.230 nan 0.000 0.444 39 I N -1.177 119.371 120.570 -0.038 0.000 2.087 39 I HA -0.432 3.738 4.170 0.000 0.000 0.240 39 I C 2.393 178.512 176.117 0.005 0.000 1.054 39 I CA 1.828 63.108 61.300 -0.033 0.000 1.311 39 I CB -0.703 37.260 38.000 -0.062 0.000 1.024 39 I HN 0.363 nan 8.210 nan 0.000 0.402 40 S N 0.908 116.598 115.700 -0.016 0.000 2.354 40 S HA -0.238 4.232 4.470 0.000 0.000 0.219 40 S C 2.304 176.916 174.600 0.019 0.000 1.035 40 S CA 1.456 59.654 58.200 -0.003 0.000 1.037 40 S CB -0.698 62.488 63.200 -0.023 0.000 0.956 40 S HN 0.575 nan 8.310 nan 0.000 0.428 41 A N 2.319 125.139 122.820 -0.000 0.000 1.927 41 A HA -0.298 4.022 4.320 0.000 0.000 0.220 41 A C 2.002 179.597 177.584 0.018 0.000 1.185 41 A CA 2.215 54.248 52.037 -0.007 0.000 0.639 41 A CB -1.235 17.713 19.000 -0.087 0.000 0.820 41 A HN 0.680 nan 8.150 nan 0.000 0.451 42 H N 0.640 119.681 119.070 -0.047 0.000 2.254 42 H HA -0.159 4.397 4.556 0.000 0.000 0.294 42 H C 2.010 177.315 175.328 -0.038 0.000 1.071 42 H CA 2.271 58.296 56.048 -0.038 0.000 1.228 42 H CB -0.382 29.360 29.762 -0.034 0.000 1.358 42 H HN 0.366 nan 8.280 nan 0.000 0.495 43 I N 1.056 121.782 120.570 0.261 0.000 2.181 43 I HA -0.364 3.806 4.170 0.000 0.000 0.247 43 I C 2.910 179.006 176.117 -0.035 0.000 1.081 43 I CA 1.353 62.743 61.300 0.151 0.000 1.340 43 I CB -1.240 36.821 38.000 0.102 0.000 1.036 43 I HN 0.371 nan 8.210 nan 0.000 0.417 44 M N -0.082 119.485 119.600 -0.054 0.000 2.108 44 M HA -0.199 4.281 4.480 0.000 0.000 0.261 44 M C 2.206 178.410 176.300 -0.160 0.000 1.066 44 M CA 1.670 56.902 55.300 -0.114 0.000 1.107 44 M CB -0.535 32.031 32.600 -0.057 0.000 1.356 44 M HN 0.225 nan 8.290 nan 0.000 0.406 45 E N 0.262 120.372 120.200 -0.151 0.000 2.046 45 E HA -0.166 4.184 4.350 0.000 0.000 0.190 45 E C 1.838 178.321 176.600 -0.195 0.000 0.982 45 E CA 1.154 57.447 56.400 -0.178 0.000 0.800 45 E CB -0.382 29.204 29.700 -0.190 0.000 0.756 45 E HN 0.385 nan 8.360 nan 0.000 0.449 46 E N 0.971 121.045 120.200 -0.209 0.000 2.130 46 E HA -0.139 4.211 4.350 0.000 0.000 0.196 46 E C 1.803 178.311 176.600 -0.154 0.000 0.998 46 E CA 1.340 57.660 56.400 -0.134 0.000 0.806 46 E CB -0.268 29.429 29.700 -0.005 0.000 0.738 46 E HN 0.247 nan 8.360 nan 0.000 0.459 47 A N 0.040 122.676 122.820 -0.306 0.000 1.968 47 A HA -0.104 4.216 4.320 0.000 0.000 0.217 47 A C 2.106 179.464 177.584 -0.377 0.000 1.169 47 A CA 1.523 53.185 52.037 -0.624 0.000 0.638 47 A CB -0.378 17.922 19.000 -1.168 0.000 0.812 47 A HN 0.141 nan 8.150 nan 0.000 0.446 48 R N 0.482 120.828 120.500 -0.257 0.000 2.070 48 R HA -0.037 4.303 4.340 0.000 0.000 0.232 48 R C 2.101 178.333 176.300 -0.114 0.000 1.138 48 R CA 2.054 58.052 56.100 -0.170 0.000 0.936 48 R CB -0.916 29.293 30.300 -0.152 0.000 0.839 48 R HN 0.329 nan 8.270 nan 0.000 0.429 49 A N -0.469 122.290 122.820 -0.101 0.000 2.131 49 A HA 0.047 4.367 4.320 0.000 0.000 0.220 49 A C 1.654 179.218 177.584 -0.033 0.000 1.158 49 A CA 1.414 53.415 52.037 -0.061 0.000 0.665 49 A CB -1.132 17.834 19.000 -0.057 0.000 0.795 49 A HN 0.779 nan 8.150 nan 0.000 0.460 50 G N -1.517 107.264 108.800 -0.033 0.000 2.198 50 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 50 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 50 G C 0.879 175.810 174.900 0.051 0.000 1.025 50 G CA 1.002 46.115 45.100 0.022 0.000 0.769 50 G HN 0.450 nan 8.290 nan 0.000 0.507 51 K N -0.196 120.231 120.400 0.045 0.000 2.183 51 K HA 0.192 4.512 4.320 0.000 0.000 0.218 51 K C 1.416 178.067 176.600 0.085 0.000 1.025 51 K CA 0.526 56.845 56.287 0.053 0.000 0.944 51 K CB -0.376 32.144 32.500 0.034 0.000 0.936 51 K HN 0.281 nan 8.250 nan 0.000 0.460 52 K N 1.731 122.190 120.400 0.097 0.000 2.440 52 K HA -0.014 4.306 4.320 0.000 0.000 0.270 52 K C 0.545 177.263 176.600 0.195 0.000 0.980 52 K CA 0.235 56.598 56.287 0.126 0.000 0.953 52 K CB 0.260 32.840 32.500 0.134 0.000 0.925 52 K HN 0.457 nan 8.250 nan 0.000 0.497 53 T N -1.692 112.945 114.554 0.138 0.000 2.897 53 T HA 0.541 4.891 4.350 0.000 0.000 0.278 53 T C 1.222 175.956 174.700 0.057 0.000 0.981 53 T CA -0.324 61.824 62.100 0.079 0.000 0.973 53 T CB 1.488 70.350 68.868 -0.011 0.000 1.092 53 T HN 0.379 nan 8.240 nan 0.000 0.543 54 A N 0.898 123.578 122.820 -0.234 0.000 1.858 54 A HA 0.197 4.517 4.320 0.000 0.000 0.216 54 A C 2.711 180.267 177.584 -0.047 0.000 1.190 54 A CA 2.094 53.990 52.037 -0.235 0.000 0.617 54 A CB -1.698 17.013 19.000 -0.482 0.000 0.827 54 A HN 1.366 nan 8.150 nan 0.000 0.443 55 A N -0.082 122.701 122.820 -0.062 0.000 1.927 55 A HA -0.265 4.055 4.320 0.000 0.000 0.220 55 A C 1.912 179.505 177.584 0.016 0.000 1.185 55 A CA 2.028 54.055 52.037 -0.016 0.000 0.639 55 A CB -0.633 18.353 19.000 -0.023 0.000 0.820 55 A HN 0.706 nan 8.150 nan 0.000 0.451 56 E N -0.284 119.933 120.200 0.028 0.000 2.016 56 E HA -0.082 4.268 4.350 0.000 0.000 0.190 56 E C 2.020 178.657 176.600 0.062 0.000 0.985 56 E CA 1.041 57.468 56.400 0.045 0.000 0.802 56 E CB -0.362 29.371 29.700 0.054 0.000 0.762 56 E HN 0.576 nan 8.360 nan 0.000 0.448 57 L N 0.741 122.026 121.223 0.102 0.000 2.081 57 L HA -0.237 4.103 4.340 0.000 0.000 0.212 57 L C 2.747 179.661 176.870 0.073 0.000 1.080 57 L CA 1.062 55.970 54.840 0.113 0.000 0.754 57 L CB -0.333 41.847 42.059 0.201 0.000 0.893 57 L HN 0.283 nan 8.230 nan 0.000 0.433 58 M N -1.157 118.488 119.600 0.075 0.000 2.195 58 M HA -0.283 4.197 4.480 0.000 0.000 0.260 58 M C 2.309 178.640 176.300 0.053 0.000 1.066 58 M CA 1.785 57.123 55.300 0.063 0.000 1.089 58 M CB -0.014 32.626 32.600 0.068 0.000 1.377 58 M HN 0.250 nan 8.290 nan 0.000 0.411 59 Q N -0.153 119.671 119.800 0.041 0.000 2.178 59 Q HA -0.121 4.219 4.340 0.000 0.000 0.195 59 Q C 1.761 177.763 176.000 0.002 0.000 0.960 59 Q CA 1.431 57.250 55.803 0.027 0.000 0.843 59 Q CB -0.279 28.473 28.738 0.023 0.000 0.927 59 Q HN 0.653 nan 8.270 nan 0.000 0.487 60 E N -0.441 119.758 120.200 -0.003 0.000 2.273 60 E HA -0.168 4.182 4.350 0.000 0.000 0.198 60 E C 1.556 178.096 176.600 -0.101 0.000 1.002 60 E CA 1.091 57.469 56.400 -0.037 0.000 0.828 60 E CB -0.162 29.528 29.700 -0.017 0.000 0.747 60 E HN 0.424 nan 8.360 nan 0.000 0.491 61 G N 0.581 109.325 108.800 -0.092 0.000 2.471 61 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 61 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 61 G C 1.484 176.325 174.900 -0.098 0.000 1.125 61 G CA 0.177 45.194 45.100 -0.137 0.000 0.775 61 G HN 0.189 nan 8.290 nan 0.000 0.548 62 R N 0.185 120.652 120.500 -0.054 0.000 2.316 62 R HA -0.001 4.339 4.340 0.000 0.000 0.202 62 R C 1.831 178.106 176.300 -0.042 0.000 1.029 62 R CA 1.279 57.359 56.100 -0.034 0.000 1.018 62 R CB -0.058 30.239 30.300 -0.006 0.000 0.888 62 R HN 0.435 nan 8.270 nan 0.000 0.471 63 T N -3.141 111.375 114.554 -0.063 0.000 3.174 63 T HA 0.258 4.608 4.350 0.000 0.000 0.269 63 T C 1.322 175.977 174.700 -0.074 0.000 1.017 63 T CA -0.260 61.806 62.100 -0.056 0.000 0.899 63 T CB 0.097 68.937 68.868 -0.047 0.000 1.077 63 T HN 0.056 nan 8.240 nan 0.000 0.552 64 L N -0.008 121.157 121.223 -0.098 0.000 2.354 64 L HA 0.500 4.840 4.340 0.000 0.000 0.212 64 L C 0.287 177.123 176.870 -0.056 0.000 1.091 64 L CA 0.413 55.193 54.840 -0.101 0.000 0.828 64 L CB 0.161 42.126 42.059 -0.157 0.000 0.973 64 L HN 0.288 nan 8.230 nan 0.000 0.461 65 L N 0.807 122.001 121.223 -0.047 0.000 2.470 65 L HA 0.323 4.663 4.340 0.000 0.000 0.268 65 L C -0.548 176.307 176.870 -0.024 0.000 0.964 65 L CA -0.680 54.141 54.840 -0.032 0.000 0.839 65 L CB 2.130 44.169 42.059 -0.033 0.000 1.276 65 L HN 0.017 nan 8.230 nan 0.000 0.403 66 K N 3.103 123.493 120.400 -0.017 0.000 2.185 66 K HA 0.369 4.689 4.320 0.000 0.000 0.271 66 K C -1.943 174.651 176.600 -0.010 0.000 1.013 66 K CA -1.417 54.862 56.287 -0.012 0.000 0.943 66 K CB 1.416 33.911 32.500 -0.009 0.000 0.998 66 K HN 0.213 nan 8.250 nan 0.000 0.468 67 P HA -0.182 nan 4.420 nan 0.000 0.224 67 P C -0.518 176.781 177.300 -0.002 0.000 1.142 67 P CA 1.303 64.400 63.100 -0.005 0.000 0.778 67 P CB 0.095 31.792 31.700 -0.005 0.000 0.764 68 D N -1.311 119.088 120.400 -0.003 0.000 2.369 68 D HA -0.016 4.624 4.640 0.000 0.000 0.211 68 D C 1.357 177.656 176.300 -0.001 0.000 1.077 68 D CA 0.174 54.174 54.000 -0.001 0.000 0.842 68 D CB -0.162 40.638 40.800 -0.001 0.000 0.947 68 D HN 0.046 nan 8.370 nan 0.000 0.509 69 D N 0.389 120.787 120.400 -0.003 0.000 2.162 69 D HA -0.029 4.611 4.640 0.000 0.000 0.205 69 D C 1.221 177.521 176.300 -0.001 0.000 0.964 69 D CA 0.583 54.581 54.000 -0.004 0.000 0.847 69 D CB 0.204 40.999 40.800 -0.008 0.000 0.988 69 D HN 0.177 nan 8.370 nan 0.000 0.480 70 V N -1.197 118.716 119.914 -0.000 0.000 3.295 70 V HA 0.378 4.498 4.120 0.000 0.000 0.308 70 V C 0.618 176.718 176.094 0.011 0.000 1.068 70 V CA -1.013 61.290 62.300 0.005 0.000 1.062 70 V CB 0.982 32.808 31.823 0.006 0.000 1.162 70 V HN -0.142 nan 8.190 nan 0.000 0.456 71 M N 1.255 120.866 119.600 0.019 0.000 2.202 71 M HA 0.276 4.756 4.480 0.000 0.000 0.316 71 M C 0.172 176.486 176.300 0.023 0.000 1.138 71 M CA -0.202 55.111 55.300 0.022 0.000 1.151 71 M CB 0.166 32.783 32.600 0.028 0.000 1.422 71 M HN 0.756 nan 8.290 nan 0.000 0.471 72 D N 0.601 121.013 120.400 0.020 0.000 2.346 72 D HA 0.254 4.894 4.640 0.000 0.000 0.260 72 D C 0.669 176.983 176.300 0.023 0.000 1.252 72 D CA 1.338 55.350 54.000 0.020 0.000 0.895 72 D CB 0.382 41.193 40.800 0.017 0.000 1.097 72 D HN 0.766 nan 8.370 nan 0.000 0.489 73 G N 2.417 111.232 108.800 0.025 0.000 3.033 73 G HA2 -0.274 3.686 3.960 0.000 0.000 0.196 73 G HA3 -0.274 3.686 3.960 0.000 0.000 0.196 73 G C 1.346 176.271 174.900 0.042 0.000 1.078 73 G CA 0.109 45.225 45.100 0.027 0.000 0.805 73 G HN 0.446 nan 8.290 nan 0.000 0.472 74 V N 2.268 122.217 119.914 0.059 0.000 2.250 74 V HA -0.150 3.970 4.120 0.000 0.000 0.253 74 V C 3.387 179.523 176.094 0.070 0.000 1.065 74 V CA 3.586 65.942 62.300 0.092 0.000 1.039 74 V CB -1.373 30.491 31.823 0.069 0.000 0.647 74 V HN 1.119 nan 8.190 nan 0.000 0.446 75 A N 0.772 123.609 122.820 0.029 0.000 1.869 75 A HA -0.317 4.003 4.320 0.000 0.000 0.218 75 A C 2.575 180.146 177.584 -0.022 0.000 1.203 75 A CA 3.354 55.393 52.037 0.002 0.000 0.638 75 A CB -1.163 17.833 19.000 -0.006 0.000 0.831 75 A HN 0.780 nan 8.150 nan 0.000 0.450 76 S N -0.489 115.194 115.700 -0.027 0.000 2.370 76 S HA -0.224 4.246 4.470 0.000 0.000 0.226 76 S C 2.041 176.590 174.600 -0.085 0.000 1.033 76 S CA 1.930 60.082 58.200 -0.081 0.000 1.011 76 S CB -0.676 62.502 63.200 -0.037 0.000 0.852 76 S HN 0.500 nan 8.310 nan 0.000 0.457 77 M N 0.686 120.312 119.600 0.042 0.000 2.065 77 M HA 0.039 4.519 4.480 0.000 0.000 0.259 77 M C 0.198 176.655 176.300 0.261 0.000 1.071 77 M CA 1.176 56.569 55.300 0.155 0.000 1.109 77 M CB -0.701 32.015 32.600 0.193 0.000 1.313 77 M HN 0.230 nan 8.290 nan 0.000 0.408 78 I N 0.807 121.499 120.570 0.204 0.000 2.501 78 I HA -0.076 4.094 4.170 0.000 0.000 0.305 78 I C 0.928 177.107 176.117 0.103 0.000 1.197 78 I CA 0.546 61.944 61.300 0.164 0.000 1.793 78 I CB -0.941 37.083 38.000 0.039 0.000 1.521 78 I HN 0.159 nan 8.210 nan 0.000 0.843 79 H N 2.953 122.070 119.070 0.080 0.000 2.422 79 H HA -0.081 4.475 4.556 0.000 0.000 0.298 79 H C 0.520 175.878 175.328 0.051 0.000 1.098 79 H CA 1.492 57.578 56.048 0.064 0.000 1.315 79 H CB 0.109 29.909 29.762 0.064 0.000 1.382 79 H HN 0.696 nan 8.280 nan 0.000 0.523 80 E N -2.024 118.260 120.200 0.139 0.000 2.389 80 E HA 0.338 4.688 4.350 0.000 0.000 0.281 80 E C -1.847 174.733 176.600 -0.033 0.000 1.111 80 E CA -0.733 55.670 56.400 0.006 0.000 0.869 80 E CB 1.126 30.779 29.700 -0.078 0.000 1.259 80 E HN -0.159 nan 8.360 nan 0.000 0.434 81 V N 1.149 121.008 119.914 -0.093 0.000 2.376 81 V HA 0.629 4.749 4.120 0.000 0.000 0.287 81 V C 0.251 176.293 176.094 -0.087 0.000 1.015 81 V CA -0.039 62.214 62.300 -0.079 0.000 0.834 81 V CB 1.322 33.100 31.823 -0.075 0.000 1.001 81 V HN 0.742 nan 8.190 nan 0.000 0.428 82 G N 4.172 112.935 108.800 -0.062 0.000 2.332 82 G HA2 0.690 4.650 3.960 0.000 0.000 0.310 82 G HA3 0.690 4.650 3.960 0.000 0.000 0.310 82 G C -1.164 173.727 174.900 -0.015 0.000 1.123 82 G CA -0.346 44.728 45.100 -0.044 0.000 0.873 82 G HN 0.676 nan 8.290 nan 0.000 0.460 83 I N 0.167 120.740 120.570 0.006 0.000 2.667 83 I HA 0.353 4.523 4.170 0.000 0.000 0.288 83 I C -0.913 175.235 176.117 0.053 0.000 1.267 83 I CA -0.949 60.364 61.300 0.021 0.000 1.055 83 I CB 1.959 39.968 38.000 0.013 0.000 1.294 83 I HN 0.547 nan 8.210 nan 0.000 0.429 84 E N 6.202 126.433 120.200 0.052 0.000 2.174 84 E HA 0.768 5.118 4.350 0.000 0.000 0.282 84 E C -0.767 175.867 176.600 0.058 0.000 0.992 84 E CA -0.780 55.670 56.400 0.084 0.000 0.803 84 E CB 1.628 31.370 29.700 0.070 0.000 1.090 84 E HN 0.732 nan 8.360 nan 0.000 0.396 85 A N 3.102 125.968 122.820 0.076 0.000 2.423 85 A HA 0.549 4.869 4.320 0.000 0.000 0.304 85 A C -0.759 176.767 177.584 -0.096 0.000 1.104 85 A CA -0.850 51.137 52.037 -0.084 0.000 0.757 85 A CB 1.365 20.212 19.000 -0.254 0.000 1.313 85 A HN 0.721 nan 8.150 nan 0.000 0.423 86 M N 2.333 121.842 119.600 -0.151 0.000 2.201 86 M HA 0.524 5.004 4.480 0.000 0.000 0.345 86 M C -1.787 174.421 176.300 -0.153 0.000 1.352 86 M CA 0.023 55.285 55.300 -0.063 0.000 1.218 86 M CB -0.657 31.921 32.600 -0.036 0.000 1.512 86 M HN 0.524 nan 8.290 nan 0.000 0.447 87 F N 5.960 125.909 119.950 -0.001 0.000 2.370 87 F HA 0.388 4.915 4.527 0.000 0.000 0.324 87 F C -1.445 174.354 175.800 -0.002 0.000 1.116 87 F CA -1.719 56.281 58.000 -0.000 0.000 1.123 87 F CB 0.135 39.137 39.000 0.004 0.000 1.238 87 F HN 0.521 nan 8.300 nan 0.000 0.536 88 P HA -0.200 nan 4.420 nan 0.000 0.218 88 P C 0.690 178.048 177.300 0.096 0.000 1.146 88 P CA 1.540 64.700 63.100 0.099 0.000 0.813 88 P CB -0.007 31.741 31.700 0.079 0.000 0.778 89 D N -1.983 118.493 120.400 0.126 0.000 2.340 89 D HA 0.168 4.808 4.640 0.000 0.000 0.220 89 D C 1.024 177.370 176.300 0.077 0.000 1.039 89 D CA 0.535 54.579 54.000 0.074 0.000 0.866 89 D CB -0.107 40.714 40.800 0.035 0.000 0.913 89 D HN 0.171 nan 8.370 nan 0.000 0.523 90 G N 0.140 109.015 108.800 0.125 0.000 2.355 90 G HA2 0.122 4.082 3.960 0.000 0.000 0.619 90 G HA3 0.122 4.082 3.960 0.000 0.000 0.619 90 G C -0.332 174.679 174.900 0.185 0.000 1.337 90 G CA -0.438 44.728 45.100 0.110 0.000 0.993 90 G HN 0.437 nan 8.290 nan 0.000 0.599 91 T N -0.345 114.294 114.554 0.141 0.000 2.940 91 T HA 0.582 4.932 4.350 0.000 0.000 0.309 91 T C -0.136 174.687 174.700 0.204 0.000 1.056 91 T CA -0.013 62.195 62.100 0.179 0.000 1.137 91 T CB 1.285 70.211 68.868 0.097 0.000 0.976 91 T HN 0.648 nan 8.240 nan 0.000 0.547 92 K N 1.625 122.220 120.400 0.325 0.000 2.508 92 K HA 0.435 4.755 4.320 0.000 0.000 0.260 92 K C -1.267 175.460 176.600 0.211 0.000 0.949 92 K CA -1.059 55.336 56.287 0.180 0.000 0.834 92 K CB 2.287 34.711 32.500 -0.126 0.000 1.365 92 K HN 0.578 nan 8.250 nan 0.000 0.437 93 L N 2.369 123.648 121.223 0.092 0.000 2.302 93 L HA 0.244 4.584 4.340 0.000 0.000 0.285 93 L C -1.012 175.905 176.870 0.078 0.000 1.090 93 L CA -0.416 54.474 54.840 0.085 0.000 0.866 93 L CB 0.561 42.648 42.059 0.046 0.000 1.244 93 L HN 0.291 nan 8.230 nan 0.000 0.435 94 V N 4.465 124.455 119.914 0.126 0.000 2.372 94 V HA 0.259 4.379 4.120 0.000 0.000 0.261 94 V C 0.438 176.556 176.094 0.039 0.000 1.055 94 V CA -0.212 62.152 62.300 0.107 0.000 0.930 94 V CB 0.538 32.470 31.823 0.181 0.000 1.031 94 V HN 0.805 nan 8.190 nan 0.000 0.479 95 T N 4.863 119.421 114.554 0.006 0.000 2.832 95 T HA 0.358 4.708 4.350 0.000 0.000 0.313 95 T C -0.060 174.539 174.700 -0.168 0.000 1.035 95 T CA -0.388 61.652 62.100 -0.100 0.000 0.950 95 T CB 0.881 69.679 68.868 -0.117 0.000 0.984 95 T HN 0.311 nan 8.240 nan 0.000 0.486 96 V N 5.542 125.363 119.914 -0.155 0.000 2.372 96 V HA 0.164 4.284 4.120 0.000 0.000 0.261 96 V C 0.588 176.577 176.094 -0.175 0.000 1.055 96 V CA -0.776 61.461 62.300 -0.105 0.000 0.930 96 V CB -0.460 31.331 31.823 -0.054 0.000 1.031 96 V HN 0.800 nan 8.190 nan 0.000 0.479 97 H N 3.361 122.439 119.070 0.014 0.000 2.610 97 H HA 0.153 4.709 4.556 0.000 0.000 0.336 97 H C 1.071 176.405 175.328 0.009 0.000 1.087 97 H CA 0.563 56.623 56.048 0.020 0.000 1.405 97 H CB 1.217 30.992 29.762 0.021 0.000 1.460 97 H HN 0.918 nan 8.280 nan 0.000 0.538 98 T N 1.310 115.933 114.554 0.116 0.000 2.910 98 T HA -0.109 4.241 4.350 0.000 0.000 0.459 98 T C -1.603 173.112 174.700 0.025 0.000 0.777 98 T CA -0.040 62.091 62.100 0.051 0.000 2.387 98 T CB -0.917 67.978 68.868 0.046 0.000 1.610 98 T HN 0.560 nan 8.240 nan 0.000 0.515 99 P HA 0.166 nan 4.420 nan 0.000 0.229 99 P C 1.021 178.310 177.300 -0.018 0.000 1.160 99 P CA 0.679 63.771 63.100 -0.014 0.000 0.777 99 P CB -0.023 31.658 31.700 -0.032 0.000 0.814 100 I N -4.545 116.015 120.570 -0.016 0.000 3.343 100 I HA 0.619 4.789 4.170 0.000 0.000 0.315 100 I C -0.855 175.252 176.117 -0.016 0.000 1.153 100 I CA -1.534 59.756 61.300 -0.016 0.000 0.952 100 I CB 2.291 40.282 38.000 -0.016 0.000 1.287 100 I HN -0.333 nan 8.210 nan 0.000 0.472 101 E N 0.333 120.524 120.200 -0.014 0.000 2.433 101 E HA 0.546 4.896 4.350 0.000 0.000 0.273 101 E C -0.626 175.967 176.600 -0.011 0.000 0.950 101 E CA -1.145 55.246 56.400 -0.015 0.000 0.796 101 E CB 2.209 31.902 29.700 -0.011 0.000 1.330 101 E HN 0.764 nan 8.360 nan 0.000 0.455 102 A N 1.847 124.659 122.820 -0.012 0.000 2.510 102 A HA -0.106 4.214 4.320 0.000 0.000 0.232 102 A C 0.940 178.524 177.584 -0.000 0.000 1.715 102 A CA 0.428 52.461 52.037 -0.006 0.000 1.612 102 A CB -1.136 17.861 19.000 -0.005 0.000 0.795 102 A HN 0.470 nan 8.150 nan 0.000 0.637 103 N N 0.464 119.164 118.700 -0.000 0.000 2.575 103 N HA -0.017 4.723 4.740 0.000 0.000 0.192 103 N C 0.608 176.121 175.510 0.005 0.000 1.200 103 N CA 0.886 53.937 53.050 0.001 0.000 0.897 103 N CB 0.119 38.606 38.487 0.000 0.000 0.990 103 N HN 0.581 nan 8.380 nan 0.000 0.449 104 G N -0.564 108.240 108.800 0.007 0.000 2.714 104 G HA2 0.303 4.263 3.960 0.000 0.000 0.292 104 G HA3 0.303 4.263 3.960 0.000 0.000 0.292 104 G C 0.200 175.108 174.900 0.014 0.000 1.308 104 G CA -0.392 44.714 45.100 0.010 0.000 0.964 104 G HN 0.055 nan 8.290 nan 0.000 0.484 105 K N -1.196 119.215 120.400 0.018 0.000 2.354 105 K HA 0.250 4.570 4.320 0.000 0.000 0.194 105 K C 0.692 177.314 176.600 0.036 0.000 1.045 105 K CA -0.333 55.969 56.287 0.025 0.000 1.026 105 K CB 0.043 32.556 32.500 0.022 0.000 0.866 105 K HN 0.301 nan 8.250 nan 0.000 0.530 106 L N 1.703 122.946 121.223 0.032 0.000 2.380 106 L HA 0.217 4.557 4.340 0.000 0.000 0.273 106 L C -0.913 175.976 176.870 0.032 0.000 1.138 106 L CA -0.110 54.752 54.840 0.037 0.000 0.832 106 L CB 1.462 43.538 42.059 0.029 0.000 1.124 106 L HN -0.048 nan 8.230 nan 0.000 0.454 107 V N 3.269 123.205 119.914 0.036 0.000 2.595 107 V HA 0.459 4.579 4.120 0.000 0.000 0.269 107 V C -2.510 173.583 176.094 -0.002 0.000 0.982 107 V CA -1.683 60.629 62.300 0.021 0.000 0.873 107 V CB 0.690 32.532 31.823 0.031 0.000 1.051 107 V HN 0.687 nan 8.190 nan 0.000 0.466 108 P HA 0.184 nan 4.420 nan 0.000 0.263 108 P C 1.277 178.543 177.300 -0.056 0.000 1.175 108 P CA 2.049 65.128 63.100 -0.034 0.000 0.761 108 P CB 0.598 32.276 31.700 -0.036 0.000 0.794 109 G N 1.682 110.429 108.800 -0.089 0.000 2.233 109 G HA2 -0.297 3.663 3.960 0.000 0.000 0.270 109 G HA3 -0.297 3.663 3.960 0.000 0.000 0.270 109 G C 0.189 174.994 174.900 -0.157 0.000 1.011 109 G CA 0.497 45.526 45.100 -0.119 0.000 0.762 109 G HN 0.734 nan 8.290 nan 0.000 0.511 110 E N -0.951 119.135 120.200 -0.189 0.000 2.436 110 E HA 0.385 4.735 4.350 0.000 0.000 0.262 110 E C -0.039 176.315 176.600 -0.410 0.000 1.063 110 E CA -0.600 55.675 56.400 -0.208 0.000 0.944 110 E CB 0.853 30.490 29.700 -0.105 0.000 0.950 110 E HN 0.149 nan 8.360 nan 0.000 0.444 111 L N 2.682 123.774 121.223 -0.219 0.000 2.282 111 L HA 0.259 4.599 4.340 0.000 0.000 0.288 111 L C -0.743 176.161 176.870 0.056 0.000 1.033 111 L CA -0.083 54.655 54.840 -0.170 0.000 0.807 111 L CB 0.582 42.620 42.059 -0.035 0.000 1.209 111 L HN 0.641 nan 8.230 nan 0.000 0.423 112 F N 5.241 125.196 119.950 0.009 0.000 2.963 112 F HA 0.196 4.723 4.527 0.000 0.000 0.321 112 F C 0.068 175.871 175.800 0.006 0.000 1.234 112 F CA -1.339 56.665 58.000 0.007 0.000 1.296 112 F CB 0.173 39.176 39.000 0.005 0.000 0.981 112 F HN 0.270 nan 8.300 nan 0.000 0.507 113 L N 0.552 121.877 121.223 0.169 0.000 2.529 113 L HA 0.017 4.357 4.340 0.000 0.000 0.287 113 L C 0.305 177.228 176.870 0.087 0.000 1.241 113 L CA -0.659 54.241 54.840 0.099 0.000 0.857 113 L CB -0.203 41.895 42.059 0.065 0.000 1.113 113 L HN 0.281 nan 8.230 nan 0.000 0.504 114 K N 1.999 122.436 120.400 0.062 0.000 2.284 114 K HA 0.246 4.566 4.320 0.000 0.000 0.287 114 K C 0.082 176.701 176.600 0.031 0.000 1.081 114 K CA -0.525 55.788 56.287 0.042 0.000 0.910 114 K CB 0.280 32.800 32.500 0.034 0.000 1.088 114 K HN 0.800 nan 8.250 nan 0.000 0.478 115 N N 3.562 122.277 118.700 0.025 0.000 2.236 115 N HA -0.144 4.596 4.740 0.000 0.000 0.238 115 N C -0.793 174.726 175.510 0.015 0.000 1.244 115 N CA 0.756 53.817 53.050 0.019 0.000 0.848 115 N CB 0.275 38.769 38.487 0.012 0.000 1.094 115 N HN 0.983 nan 8.380 nan 0.000 0.448 116 E N -0.992 119.216 120.200 0.014 0.000 6.007 116 E HA 0.002 4.352 4.350 0.000 0.000 0.552 116 E C -2.170 174.437 176.600 0.012 0.000 1.309 116 E CA -0.594 55.812 56.400 0.011 0.000 3.037 116 E CB -0.371 29.336 29.700 0.011 0.000 0.788 116 E HN 0.701 nan 8.360 nan 0.000 0.263 117 D N 0.745 121.150 120.400 0.010 0.000 2.457 117 D HA 0.455 5.095 4.640 0.000 0.000 0.240 117 D C -0.568 175.738 176.300 0.010 0.000 1.041 117 D CA -0.459 53.547 54.000 0.010 0.000 0.861 117 D CB 1.210 42.014 40.800 0.007 0.000 1.394 117 D HN 0.232 nan 8.370 nan 0.000 0.473 118 I N 1.165 121.742 120.570 0.011 0.000 2.396 118 I HA 0.188 4.358 4.170 0.000 0.000 0.292 118 I C 0.991 177.114 176.117 0.010 0.000 0.999 118 I CA -0.532 60.775 61.300 0.012 0.000 1.310 118 I CB 0.763 38.772 38.000 0.014 0.000 1.404 118 I HN 0.282 nan 8.210 nan 0.000 0.496 119 T N 4.802 119.361 114.554 0.009 0.000 2.727 119 T HA 0.560 4.910 4.350 0.000 0.000 0.298 119 T C 0.049 174.755 174.700 0.010 0.000 0.942 119 T CA -0.563 61.541 62.100 0.007 0.000 0.997 119 T CB 0.263 69.134 68.868 0.005 0.000 0.917 119 T HN 0.328 nan 8.240 nan 0.000 0.487 120 I N 3.756 124.332 120.570 0.009 0.000 2.692 120 I HA 0.076 4.246 4.170 0.000 0.000 0.284 120 I C 0.702 176.823 176.117 0.007 0.000 1.159 120 I CA -0.180 61.127 61.300 0.013 0.000 1.423 120 I CB -0.017 37.990 38.000 0.011 0.000 1.380 120 I HN 0.858 nan 8.210 nan 0.000 0.580 121 N N 3.376 122.083 118.700 0.013 0.000 2.669 121 N HA -0.223 4.517 4.740 0.000 0.000 0.266 121 N C -0.125 175.385 175.510 0.001 0.000 1.024 121 N CA 0.192 53.245 53.050 0.005 0.000 0.766 121 N CB -0.812 37.667 38.487 -0.013 0.000 0.898 121 N HN 0.581 nan 8.380 nan 0.000 0.548 122 E N 0.688 120.892 120.200 0.007 0.000 2.570 122 E HA 0.037 4.387 4.350 0.000 0.000 0.274 122 E C 1.076 177.677 176.600 0.002 0.000 1.073 122 E CA 1.123 57.526 56.400 0.005 0.000 1.005 122 E CB 0.139 29.843 29.700 0.008 0.000 1.008 122 E HN 0.442 nan 8.360 nan 0.000 0.460 123 G N 3.949 112.749 108.800 0.001 0.000 2.066 123 G HA2 -0.259 3.701 3.960 0.000 0.000 0.238 123 G HA3 -0.259 3.701 3.960 0.000 0.000 0.238 123 G C -0.000 174.899 174.900 -0.001 0.000 0.641 123 G CA 0.830 45.930 45.100 0.000 0.000 1.049 123 G HN 0.297 nan 8.290 nan 0.000 0.369 124 K N 1.792 122.189 120.400 -0.006 0.000 3.012 124 K HA 0.083 4.403 4.320 0.000 0.000 0.207 124 K C 0.818 177.411 176.600 -0.012 0.000 1.130 124 K CA -0.525 55.756 56.287 -0.009 0.000 1.021 124 K CB 0.621 33.112 32.500 -0.015 0.000 0.736 124 K HN 0.818 nan 8.250 nan 0.000 0.448 125 K N 0.285 120.680 120.400 -0.008 0.000 3.395 125 K HA -0.216 4.104 4.320 0.000 0.000 0.316 125 K C -0.218 176.374 176.600 -0.014 0.000 0.881 125 K CA 0.776 57.058 56.287 -0.007 0.000 0.964 125 K CB -1.405 31.094 32.500 -0.001 0.000 1.488 125 K HN 0.181 nan 8.250 nan 0.000 0.414 126 A N 2.662 125.470 122.820 -0.020 0.000 2.249 126 A HA 0.710 5.030 4.320 0.000 0.000 0.281 126 A C 0.162 177.728 177.584 -0.030 0.000 1.127 126 A CA -0.120 51.897 52.037 -0.033 0.000 0.833 126 A CB 1.005 19.980 19.000 -0.041 0.000 1.140 126 A HN 1.543 nan 8.150 nan 0.000 0.502 127 V N -2.839 117.047 119.914 -0.046 0.000 2.924 127 V HA 0.655 4.775 4.120 0.000 0.000 0.300 127 V C -0.456 175.599 176.094 -0.066 0.000 1.227 127 V CA -0.597 61.679 62.300 -0.039 0.000 0.954 127 V CB 1.082 32.893 31.823 -0.020 0.000 1.055 127 V HN 0.809 nan 8.190 nan 0.000 0.429 128 S N 2.380 118.052 115.700 -0.047 0.000 2.585 128 S HA 0.900 5.370 4.470 0.000 0.000 0.277 128 S C -0.344 174.228 174.600 -0.047 0.000 1.241 128 S CA -0.596 57.570 58.200 -0.057 0.000 1.041 128 S CB 1.633 64.814 63.200 -0.033 0.000 0.987 128 S HN 1.066 nan 8.310 nan 0.000 0.512 129 V N 2.889 122.763 119.914 -0.067 0.000 2.777 129 V HA 0.327 4.447 4.120 0.000 0.000 0.306 129 V C -0.542 175.558 176.094 0.010 0.000 1.112 129 V CA -1.135 61.148 62.300 -0.029 0.000 0.917 129 V CB 2.048 33.821 31.823 -0.084 0.000 1.018 129 V HN 0.724 nan 8.190 nan 0.000 0.426 130 K N 2.645 123.087 120.400 0.070 0.000 2.412 130 K HA 0.480 4.800 4.320 0.000 0.000 0.281 130 K C -0.806 175.883 176.600 0.148 0.000 1.027 130 K CA -0.059 56.288 56.287 0.099 0.000 0.989 130 K CB 1.425 33.983 32.500 0.097 0.000 0.935 130 K HN 0.466 nan 8.250 nan 0.000 0.475 131 V N 3.667 123.674 119.914 0.155 0.000 2.532 131 V HA 0.244 4.364 4.120 0.000 0.000 0.294 131 V C -0.351 175.788 176.094 0.076 0.000 1.036 131 V CA -0.900 61.477 62.300 0.128 0.000 0.876 131 V CB 1.681 33.559 31.823 0.091 0.000 1.012 131 V HN 0.649 nan 8.190 nan 0.000 0.432 132 K N 3.489 123.893 120.400 0.008 0.000 2.270 132 K HA 0.439 4.759 4.320 0.000 0.000 0.255 132 K C -0.303 176.225 176.600 -0.120 0.000 0.936 132 K CA -0.626 55.656 56.287 -0.008 0.000 0.809 132 K CB 1.628 34.142 32.500 0.023 0.000 1.131 132 K HN 0.765 nan 8.250 nan 0.000 0.427 133 N N 3.802 122.447 118.700 -0.090 0.000 2.482 133 N HA 0.063 4.803 4.740 0.000 0.000 0.242 133 N C 0.023 175.465 175.510 -0.113 0.000 1.100 133 N CA -0.347 52.625 53.050 -0.130 0.000 0.946 133 N CB 0.616 39.088 38.487 -0.025 0.000 1.227 133 N HN 0.254 nan 8.380 nan 0.000 0.508 134 V N 2.377 122.173 119.914 -0.196 0.000 3.490 134 V HA 0.196 4.316 4.120 0.000 0.000 0.315 134 V C 1.240 177.234 176.094 -0.167 0.000 1.284 134 V CA -0.060 62.129 62.300 -0.184 0.000 1.233 134 V CB -0.604 31.055 31.823 -0.273 0.000 1.101 134 V HN 0.629 nan 8.190 nan 0.000 0.425 135 G N 0.432 109.148 108.800 -0.140 0.000 2.489 135 G HA2 0.464 4.424 3.960 0.000 0.000 0.327 135 G HA3 0.464 4.424 3.960 0.000 0.000 0.327 135 G C 0.211 175.076 174.900 -0.058 0.000 1.189 135 G CA -0.038 45.000 45.100 -0.104 0.000 0.962 135 G HN 0.403 nan 8.290 nan 0.000 0.486 136 D N -1.110 119.263 120.400 -0.044 0.000 2.317 136 D HA 0.011 4.651 4.640 0.000 0.000 0.211 136 D C 0.968 177.257 176.300 -0.018 0.000 0.966 136 D CA 0.458 54.443 54.000 -0.026 0.000 0.876 136 D CB 0.286 41.073 40.800 -0.023 0.000 0.927 136 D HN 0.235 nan 8.370 nan 0.000 0.519 137 R N 0.439 120.926 120.500 -0.022 0.000 2.732 137 R HA 0.501 4.841 4.340 0.000 0.000 0.278 137 R C -2.419 173.882 176.300 0.001 0.000 0.976 137 R CA -2.094 54.000 56.100 -0.010 0.000 0.963 137 R CB 1.432 31.724 30.300 -0.013 0.000 1.150 137 R HN 0.055 nan 8.270 nan 0.000 0.478 138 P HA 0.132 nan 4.420 nan 0.000 0.274 138 P C -0.951 176.377 177.300 0.048 0.000 1.237 138 P CA -0.248 62.878 63.100 0.042 0.000 0.793 138 P CB 1.024 32.745 31.700 0.035 0.000 0.977 139 V N 1.858 121.831 119.914 0.099 0.000 2.567 139 V HA 0.247 4.367 4.120 0.000 0.000 0.298 139 V C -0.149 176.034 176.094 0.149 0.000 1.047 139 V CA -0.504 61.851 62.300 0.092 0.000 0.880 139 V CB 1.411 33.264 31.823 0.049 0.000 1.009 139 V HN 0.467 nan 8.190 nan 0.000 0.429 140 Q N 4.598 124.441 119.800 0.072 0.000 2.368 140 Q HA 0.539 4.879 4.340 0.000 0.000 0.256 140 Q C -0.949 175.067 176.000 0.027 0.000 0.980 140 Q CA -0.651 55.188 55.803 0.061 0.000 0.887 140 Q CB 2.176 30.933 28.738 0.032 0.000 1.221 140 Q HN 0.564 nan 8.270 nan 0.000 0.458 141 I N 1.532 122.140 120.570 0.063 0.000 2.428 141 I HA 0.412 4.582 4.170 0.000 0.000 0.296 141 I C 0.925 177.085 176.117 0.073 0.000 0.985 141 I CA -0.417 60.877 61.300 -0.011 0.000 1.260 141 I CB 0.815 38.850 38.000 0.058 0.000 1.389 141 I HN 0.515 nan 8.210 nan 0.000 0.484 142 G N 2.860 111.716 108.800 0.094 0.000 2.511 142 G HA2 0.420 4.380 3.960 0.000 0.000 0.316 142 G HA3 0.420 4.380 3.960 0.000 0.000 0.316 142 G C 0.653 175.704 174.900 0.252 0.000 1.210 142 G CA -0.307 44.908 45.100 0.192 0.000 0.969 142 G HN 0.622 nan 8.290 nan 0.000 0.492 143 S N -0.011 115.833 115.700 0.239 0.000 2.392 143 S HA -0.197 4.273 4.470 0.000 0.000 0.225 143 S C 1.374 176.106 174.600 0.219 0.000 1.041 143 S CA 1.707 60.047 58.200 0.234 0.000 1.100 143 S CB -0.451 62.966 63.200 0.360 0.000 1.029 143 S HN 0.644 nan 8.310 nan 0.000 0.424 144 H N -0.251 118.940 119.070 0.201 0.000 2.640 144 H HA 0.458 5.014 4.556 0.000 0.000 0.312 144 H C -0.674 174.846 175.328 0.319 0.000 1.110 144 H CA -0.623 55.551 56.048 0.210 0.000 1.098 144 H CB -0.597 29.259 29.762 0.157 0.000 1.485 144 H HN 0.292 nan 8.280 nan 0.000 0.526 145 F N 0.623 120.739 119.950 0.277 0.000 2.420 145 F HA 0.196 4.723 4.527 0.000 0.000 0.342 145 F C 0.659 176.503 175.800 0.073 0.000 1.113 145 F CA -0.994 57.177 58.000 0.285 0.000 1.059 145 F CB 0.650 39.824 39.000 0.290 0.000 1.128 145 F HN 0.245 nan 8.300 nan 0.000 0.475 146 H N 7.144 125.900 119.070 -0.523 0.000 3.342 146 H HA -0.105 4.451 4.556 0.000 0.000 0.237 146 H C 0.814 176.262 175.328 0.199 0.000 1.044 146 H CA 0.048 55.835 56.048 -0.434 0.000 1.436 146 H CB 0.205 29.264 29.762 -1.171 0.000 1.569 146 H HN 0.889 nan 8.280 nan 0.000 0.507 147 F N 4.960 125.045 119.950 0.224 0.000 2.120 147 F HA -0.313 4.214 4.527 0.000 0.000 0.300 147 F C 1.885 177.774 175.800 0.149 0.000 1.095 147 F CA 1.610 59.698 58.000 0.147 0.000 1.249 147 F CB -0.472 38.539 39.000 0.019 0.000 0.995 147 F HN 0.638 nan 8.300 nan 0.000 0.480 148 F N 1.392 121.297 119.950 -0.074 0.000 2.184 148 F HA -0.252 4.275 4.527 0.000 0.000 0.301 148 F C 1.955 177.590 175.800 -0.275 0.000 1.076 148 F CA 2.103 60.019 58.000 -0.139 0.000 1.295 148 F CB -0.575 38.174 39.000 -0.418 0.000 1.026 148 F HN 0.103 nan 8.300 nan 0.000 0.494 149 E N 0.359 120.530 120.200 -0.048 0.000 2.403 149 E HA 0.117 4.467 4.350 0.000 0.000 0.188 149 E C 0.470 177.150 176.600 0.134 0.000 1.056 149 E CA 0.006 56.382 56.400 -0.039 0.000 0.892 149 E CB -0.037 29.668 29.700 0.009 0.000 1.049 149 E HN 0.312 nan 8.360 nan 0.000 0.465 150 V N -0.246 119.675 119.914 0.012 0.000 3.287 150 V HA -0.004 4.116 4.120 0.000 0.000 0.306 150 V C 0.772 176.937 176.094 0.120 0.000 1.103 150 V CA -1.198 61.031 62.300 -0.118 0.000 1.159 150 V CB 0.494 32.002 31.823 -0.526 0.000 1.036 150 V HN 0.163 nan 8.190 nan 0.000 0.487 151 N N 2.607 121.333 118.700 0.042 0.000 1.990 151 N HA -0.180 4.560 4.740 0.000 0.000 0.291 151 N C 1.146 176.687 175.510 0.052 0.000 1.249 151 N CA 1.035 54.121 53.050 0.060 0.000 0.808 151 N CB 0.196 38.647 38.487 -0.061 0.000 1.040 151 N HN 0.977 nan 8.380 nan 0.000 0.484 152 R N 2.286 122.639 120.500 -0.245 0.000 2.514 152 R HA 0.052 4.392 4.340 0.000 0.000 0.216 152 R C 0.513 176.683 176.300 -0.217 0.000 1.295 152 R CA 0.177 55.980 56.100 -0.494 0.000 1.246 152 R CB -0.776 28.785 30.300 -1.232 0.000 1.057 152 R HN 0.461 nan 8.270 nan 0.000 0.490 153 C N -0.285 118.893 119.300 -0.205 0.000 2.735 153 C HA 0.273 4.733 4.460 0.000 0.000 0.444 153 C C 0.949 175.730 174.990 -0.349 0.000 1.331 153 C CA -0.496 58.326 59.018 -0.328 0.000 2.225 153 C CB 0.068 27.659 27.740 -0.249 0.000 2.917 153 C HN 0.468 nan 8.230 nan 0.000 0.567 154 L N 3.271 124.357 121.223 -0.228 0.000 2.704 154 L HA 0.078 4.418 4.340 0.000 0.000 0.279 154 L C -0.253 176.582 176.870 -0.060 0.000 1.147 154 L CA 0.407 55.131 54.840 -0.194 0.000 0.994 154 L CB -0.700 41.241 42.059 -0.196 0.000 1.332 154 L HN 0.365 nan 8.230 nan 0.000 0.471 155 D N 4.367 124.693 120.400 -0.123 0.000 2.383 155 D HA 0.401 5.041 4.640 0.000 0.000 0.252 155 D C -0.361 175.995 176.300 0.094 0.000 1.166 155 D CA 0.200 54.162 54.000 -0.063 0.000 0.879 155 D CB 0.454 41.242 40.800 -0.021 0.000 1.164 155 D HN 0.249 nan 8.370 nan 0.000 0.462 156 F N 0.672 120.615 119.950 -0.013 0.000 3.265 156 F HA 0.247 4.774 4.527 0.000 0.000 0.328 156 F C -1.442 174.363 175.800 0.009 0.000 1.117 156 F CA -1.282 56.726 58.000 0.014 0.000 0.850 156 F CB 0.539 39.574 39.000 0.058 0.000 1.470 156 F HN 0.040 nan 8.300 nan 0.000 0.473 157 D N 1.979 122.586 120.400 0.345 0.000 2.470 157 D HA 0.201 4.841 4.640 0.000 0.000 0.226 157 D C 1.126 177.560 176.300 0.223 0.000 1.196 157 D CA 0.014 54.114 54.000 0.167 0.000 0.979 157 D CB 0.604 41.514 40.800 0.184 0.000 1.059 157 D HN 0.459 nan 8.370 nan 0.000 0.515 158 R N 2.642 122.984 120.500 -0.263 0.000 2.113 158 R HA -0.239 4.101 4.340 0.000 0.000 0.244 158 R C 1.785 178.181 176.300 0.160 0.000 1.142 158 R CA 1.233 57.160 56.100 -0.287 0.000 0.953 158 R CB -0.796 28.887 30.300 -1.028 0.000 0.860 158 R HN 0.449 nan 8.270 nan 0.000 0.438 159 E N 1.776 122.067 120.200 0.152 0.000 2.114 159 E HA -0.237 4.113 4.350 0.000 0.000 0.199 159 E C 1.429 178.213 176.600 0.306 0.000 1.008 159 E CA 1.946 58.509 56.400 0.271 0.000 0.810 159 E CB -0.135 29.647 29.700 0.137 0.000 0.739 159 E HN 0.162 nan 8.360 nan 0.000 0.456 160 K N -0.609 119.949 120.400 0.264 0.000 2.365 160 K HA 0.043 4.363 4.320 0.000 0.000 0.199 160 K C 1.844 178.613 176.600 0.282 0.000 1.045 160 K CA 1.422 57.848 56.287 0.233 0.000 0.962 160 K CB -0.093 32.514 32.500 0.179 0.000 0.759 160 K HN 0.500 nan 8.250 nan 0.000 0.469 161 T N -2.583 112.220 114.554 0.414 0.000 3.040 161 T HA 0.161 4.511 4.350 0.000 0.000 0.250 161 T C 0.467 175.480 174.700 0.521 0.000 1.058 161 T CA -0.588 61.767 62.100 0.425 0.000 0.988 161 T CB -0.450 68.739 68.868 0.534 0.000 0.993 161 T HN 0.007 nan 8.240 nan 0.000 0.519 162 F N 3.653 123.886 119.950 0.472 0.000 2.604 162 F HA 0.348 4.875 4.527 0.000 0.000 0.393 162 F C 1.363 177.308 175.800 0.241 0.000 1.043 162 F CA 0.968 59.158 58.000 0.317 0.000 1.227 162 F CB -0.367 38.703 39.000 0.116 0.000 1.016 162 F HN 0.503 nan 8.300 nan 0.000 0.556 163 G N 4.206 112.894 108.800 -0.186 0.000 2.324 163 G HA2 -0.268 3.692 3.960 0.000 0.000 0.292 163 G HA3 -0.268 3.692 3.960 0.000 0.000 0.292 163 G C -0.339 174.523 174.900 -0.063 0.000 1.079 163 G CA 0.304 45.189 45.100 -0.357 0.000 1.026 163 G HN 0.794 nan 8.290 nan 0.000 0.506 164 K N -1.028 119.432 120.400 0.099 0.000 2.556 164 K HA 0.675 4.995 4.320 0.000 0.000 0.274 164 K C -0.010 176.658 176.600 0.113 0.000 0.966 164 K CA -1.118 55.212 56.287 0.072 0.000 0.865 164 K CB 1.919 34.462 32.500 0.073 0.000 1.444 164 K HN 0.507 nan 8.250 nan 0.000 0.433 165 R N 1.182 121.696 120.500 0.023 0.000 2.686 165 R HA 0.419 4.759 4.340 0.000 0.000 0.283 165 R C -0.838 175.428 176.300 -0.056 0.000 0.978 165 R CA -0.950 55.171 56.100 0.035 0.000 0.897 165 R CB 0.713 30.996 30.300 -0.027 0.000 1.192 165 R HN 0.420 nan 8.270 nan 0.000 0.457 166 L N 3.205 124.405 121.223 -0.037 0.000 2.852 166 L HA -0.088 4.252 4.340 0.000 0.000 0.281 166 L C 0.488 177.304 176.870 -0.089 0.000 1.110 166 L CA 0.408 55.182 54.840 -0.110 0.000 1.030 166 L CB -0.183 41.859 42.059 -0.028 0.000 1.405 166 L HN 0.710 nan 8.230 nan 0.000 0.464 167 D N 6.765 127.100 120.400 -0.108 0.000 2.483 167 D HA 0.098 4.738 4.640 0.000 0.000 0.261 167 D C -0.080 176.185 176.300 -0.058 0.000 1.318 167 D CA 0.322 54.272 54.000 -0.082 0.000 1.201 167 D CB -0.053 40.701 40.800 -0.077 0.000 1.127 167 D HN 0.483 nan 8.370 nan 0.000 0.519 168 I N -1.871 118.675 120.570 -0.039 0.000 3.352 168 I HA 0.622 4.792 4.170 0.000 0.000 0.316 168 I C -0.623 175.505 176.117 0.018 0.000 1.214 168 I CA -1.527 59.766 61.300 -0.012 0.000 0.934 168 I CB 1.353 39.349 38.000 -0.007 0.000 1.310 168 I HN 0.045 nan 8.210 nan 0.000 0.475 169 A N 2.083 124.920 122.820 0.028 0.000 2.566 169 A HA 0.477 4.797 4.320 0.000 0.000 0.245 169 A C 0.742 178.381 177.584 0.092 0.000 1.056 169 A CA 0.401 52.467 52.037 0.049 0.000 0.757 169 A CB -0.520 18.502 19.000 0.037 0.000 0.979 169 A HN 1.312 nan 8.150 nan 0.000 0.508 170 A N 2.671 125.571 122.820 0.132 0.000 2.550 170 A HA 0.455 4.775 4.320 0.000 0.000 0.263 170 A C 1.664 179.327 177.584 0.131 0.000 1.065 170 A CA 1.127 53.295 52.037 0.219 0.000 0.786 170 A CB -0.893 18.228 19.000 0.201 0.000 0.985 170 A HN 2.741 nan 8.150 nan 0.000 0.518 171 G N 1.781 110.675 108.800 0.157 0.000 2.905 171 G HA2 -0.144 3.816 3.960 0.000 0.000 0.199 171 G HA3 -0.144 3.816 3.960 0.000 0.000 0.199 171 G C 0.954 175.914 174.900 0.100 0.000 1.370 171 G CA 0.384 45.544 45.100 0.100 0.000 0.966 171 G HN 1.979 nan 8.290 nan 0.000 0.522 172 T N -0.069 114.534 114.554 0.081 0.000 2.625 172 T HA 0.637 4.987 4.350 0.000 0.000 0.357 172 T C 0.596 175.339 174.700 0.072 0.000 1.053 172 T CA 1.530 63.666 62.100 0.061 0.000 1.037 172 T CB 1.065 69.957 68.868 0.039 0.000 1.123 172 T HN 2.302 nan 8.240 nan 0.000 0.520 173 A N -0.895 121.952 122.820 0.045 0.000 2.515 173 A HA 0.683 5.003 4.320 0.000 0.000 0.299 173 A C -1.204 176.381 177.584 0.002 0.000 1.179 173 A CA -0.833 51.231 52.037 0.047 0.000 0.656 173 A CB 1.116 20.150 19.000 0.057 0.000 1.306 173 A HN 1.005 nan 8.150 nan 0.000 0.459 174 V N 0.691 120.603 119.914 -0.003 0.000 2.540 174 V HA 0.628 4.748 4.120 0.000 0.000 0.302 174 V C 0.020 176.022 176.094 -0.153 0.000 1.035 174 V CA -0.568 61.668 62.300 -0.107 0.000 0.873 174 V CB 1.605 33.356 31.823 -0.120 0.000 0.992 174 V HN 0.883 nan 8.190 nan 0.000 0.428 175 R N 2.868 123.212 120.500 -0.260 0.000 2.532 175 R HA 0.668 5.008 4.340 0.000 0.000 0.295 175 R C -1.857 174.209 176.300 -0.391 0.000 0.968 175 R CA -0.492 55.492 56.100 -0.194 0.000 0.916 175 R CB 1.219 31.459 30.300 -0.100 0.000 1.124 175 R HN 0.559 nan 8.270 nan 0.000 0.463 176 F N 2.561 122.510 119.950 -0.001 0.000 2.500 176 F HA 0.272 4.799 4.527 0.000 0.000 0.349 176 F C -0.060 175.735 175.800 -0.009 0.000 1.127 176 F CA -0.807 57.192 58.000 -0.001 0.000 0.998 176 F CB 1.655 40.656 39.000 0.002 0.000 1.237 176 F HN 0.294 nan 8.300 nan 0.000 0.439 177 E N 4.798 125.083 120.200 0.141 0.000 2.354 177 E HA 0.157 4.507 4.350 0.000 0.000 0.269 177 E C -2.329 174.321 176.600 0.084 0.000 1.036 177 E CA -2.093 54.356 56.400 0.083 0.000 0.876 177 E CB 0.449 30.174 29.700 0.043 0.000 1.009 177 E HN 0.200 nan 8.360 nan 0.000 0.416 178 P HA -0.135 nan 4.420 nan 0.000 0.256 178 P C 0.759 178.074 177.300 0.025 0.000 1.173 178 P CA 1.170 64.283 63.100 0.022 0.000 0.768 178 P CB 0.344 32.047 31.700 0.005 0.000 0.758 179 G N 2.750 111.563 108.800 0.022 0.000 2.397 179 G HA2 -0.248 3.712 3.960 0.000 0.000 0.211 179 G HA3 -0.248 3.712 3.960 0.000 0.000 0.211 179 G C 0.230 175.163 174.900 0.055 0.000 1.077 179 G CA 0.178 45.292 45.100 0.024 0.000 0.649 179 G HN 0.698 nan 8.290 nan 0.000 0.511 180 E N 1.705 121.957 120.200 0.088 0.000 2.604 180 E HA 0.275 4.625 4.350 0.000 0.000 0.267 180 E C 0.028 176.739 176.600 0.185 0.000 0.970 180 E CA 0.843 57.318 56.400 0.126 0.000 0.956 180 E CB 0.189 29.973 29.700 0.139 0.000 0.939 180 E HN 0.521 nan 8.360 nan 0.000 0.465 181 E N 3.685 123.976 120.200 0.153 0.000 2.224 181 E HA 0.339 4.689 4.350 0.000 0.000 0.265 181 E C -1.297 175.403 176.600 0.167 0.000 0.878 181 E CA -0.697 55.804 56.400 0.168 0.000 0.759 181 E CB 0.953 30.711 29.700 0.097 0.000 1.164 181 E HN 0.438 nan 8.360 nan 0.000 0.414 182 K N 1.594 122.143 120.400 0.249 0.000 2.499 182 K HA 0.366 4.686 4.320 0.000 0.000 0.277 182 K C -1.274 175.417 176.600 0.152 0.000 1.025 182 K CA -1.039 55.346 56.287 0.163 0.000 0.900 182 K CB 2.068 34.622 32.500 0.090 0.000 1.494 182 K HN 0.281 nan 8.250 nan 0.000 0.442 183 S N 1.798 117.538 115.700 0.067 0.000 2.516 183 S HA 0.256 4.726 4.470 0.000 0.000 0.268 183 S C -0.289 174.293 174.600 -0.029 0.000 1.251 183 S CA -0.761 57.454 58.200 0.024 0.000 1.153 183 S CB -0.246 62.959 63.200 0.009 0.000 1.009 183 S HN 0.428 nan 8.310 nan 0.000 0.479 184 V N 2.060 121.937 119.914 -0.062 0.000 3.237 184 V HA 0.589 4.709 4.120 0.000 0.000 0.305 184 V C 0.062 176.033 176.094 -0.206 0.000 1.096 184 V CA -0.289 61.914 62.300 -0.161 0.000 1.130 184 V CB 0.635 32.280 31.823 -0.297 0.000 1.048 184 V HN 0.675 nan 8.190 nan 0.000 0.484 185 E N 3.317 123.398 120.200 -0.198 0.000 2.133 185 E HA 0.606 4.956 4.350 0.000 0.000 0.274 185 E C -1.112 175.362 176.600 -0.209 0.000 0.930 185 E CA -0.373 55.927 56.400 -0.165 0.000 0.770 185 E CB 1.614 31.250 29.700 -0.107 0.000 1.104 185 E HN 0.760 nan 8.360 nan 0.000 0.403 186 L N 1.597 122.700 121.223 -0.199 0.000 2.482 186 L HA 0.544 4.884 4.340 0.000 0.000 0.269 186 L C -0.099 176.709 176.870 -0.104 0.000 0.967 186 L CA -0.882 53.843 54.840 -0.191 0.000 0.851 186 L CB 0.705 42.569 42.059 -0.326 0.000 1.242 186 L HN 0.394 nan 8.230 nan 0.000 0.404 187 I N -1.620 118.901 120.570 -0.081 0.000 2.970 187 I HA 0.595 4.765 4.170 0.000 0.000 0.310 187 I C -0.398 175.697 176.117 -0.038 0.000 1.010 187 I CA -0.355 60.915 61.300 -0.051 0.000 1.228 187 I CB 0.698 38.666 38.000 -0.052 0.000 1.433 187 I HN 0.546 nan 8.210 nan 0.000 0.573 188 D N 2.574 122.961 120.400 -0.022 0.000 2.362 188 D HA 0.356 4.996 4.640 0.000 0.000 0.242 188 D C -0.109 176.168 176.300 -0.039 0.000 1.132 188 D CA -0.031 53.959 54.000 -0.018 0.000 0.907 188 D CB 0.901 41.699 40.800 -0.003 0.000 1.195 188 D HN 0.360 nan 8.370 nan 0.000 0.429 189 I N 1.743 122.278 120.570 -0.058 0.000 2.533 189 I HA 0.189 4.359 4.170 0.000 0.000 0.284 189 I C 1.453 177.549 176.117 -0.035 0.000 1.109 189 I CA -0.073 61.189 61.300 -0.063 0.000 1.412 189 I CB 0.573 38.505 38.000 -0.113 0.000 1.396 189 I HN 0.383 nan 8.210 nan 0.000 0.543 190 G N 3.731 112.527 108.800 -0.008 0.000 2.624 190 G HA2 0.541 4.501 3.960 0.000 0.000 0.217 190 G HA3 0.541 4.501 3.960 0.000 0.000 0.217 190 G C 0.511 175.421 174.900 0.017 0.000 1.506 190 G CA 0.116 45.220 45.100 0.008 0.000 1.072 190 G HN 1.004 nan 8.290 nan 0.000 0.568 191 G N -0.437 108.379 108.800 0.026 0.000 2.564 191 G HA2 -0.331 3.629 3.960 0.000 0.000 0.273 191 G HA3 -0.331 3.629 3.960 0.000 0.000 0.273 191 G C 0.892 175.804 174.900 0.020 0.000 1.242 191 G CA 0.610 45.726 45.100 0.027 0.000 0.951 191 G HN 0.748 nan 8.290 nan 0.000 0.564 192 N N 1.186 119.901 118.700 0.025 0.000 2.467 192 N HA 0.102 4.842 4.740 0.000 0.000 0.184 192 N C 0.665 176.188 175.510 0.021 0.000 1.106 192 N CA 0.407 53.473 53.050 0.026 0.000 0.892 192 N CB -0.063 38.446 38.487 0.037 0.000 0.969 192 N HN 0.579 nan 8.380 nan 0.000 0.454 193 R N 0.611 121.115 120.500 0.007 0.000 3.261 193 R HA -0.126 4.214 4.340 0.000 0.000 0.257 193 R C -1.067 175.214 176.300 -0.032 0.000 1.014 193 R CA 0.330 56.409 56.100 -0.034 0.000 0.681 193 R CB -1.338 28.937 30.300 -0.041 0.000 1.155 193 R HN 0.180 nan 8.270 nan 0.000 0.424 194 R N 1.652 122.174 120.500 0.037 0.000 2.346 194 R HA 0.237 4.577 4.340 0.000 0.000 0.309 194 R C 0.269 176.667 176.300 0.164 0.000 1.119 194 R CA -0.678 55.508 56.100 0.143 0.000 1.112 194 R CB 0.573 31.063 30.300 0.317 0.000 1.132 194 R HN 0.109 nan 8.270 nan 0.000 0.538 195 I N 3.674 124.172 120.570 -0.119 0.000 2.452 195 I HA 0.251 4.421 4.170 0.000 0.000 0.287 195 I C 0.038 176.045 176.117 -0.183 0.000 1.079 195 I CA -0.312 60.910 61.300 -0.130 0.000 1.387 195 I CB -0.564 37.165 38.000 -0.451 0.000 1.404 195 I HN 0.262 nan 8.210 nan 0.000 0.522 196 F N 3.841 123.862 119.950 0.119 0.000 2.617 196 F HA 0.635 5.162 4.527 0.000 0.000 0.325 196 F C 0.676 176.467 175.800 -0.015 0.000 1.179 196 F CA -0.056 57.975 58.000 0.053 0.000 0.965 196 F CB 1.913 40.908 39.000 -0.007 0.000 1.232 196 F HN 0.811 nan 8.300 nan 0.000 0.461 197 G N 2.063 110.969 108.800 0.176 0.000 2.501 197 G HA2 -0.068 3.892 3.960 0.000 0.000 0.213 197 G HA3 -0.068 3.892 3.960 0.000 0.000 0.213 197 G C 0.114 175.074 174.900 0.100 0.000 1.158 197 G CA -0.022 45.073 45.100 -0.008 0.000 1.079 197 G HN 0.803 nan 8.290 nan 0.000 0.586 198 F N -1.281 118.632 119.950 -0.061 0.000 2.506 198 F HA -0.274 4.253 4.527 0.000 0.000 0.734 198 F C 1.728 177.562 175.800 0.058 0.000 0.569 198 F CA 1.930 59.866 58.000 -0.107 0.000 0.857 198 F CB -1.272 37.556 39.000 -0.286 0.000 1.564 198 F HN 0.608 nan 8.300 nan 0.000 0.273 199 N N 0.851 119.743 118.700 0.319 0.000 2.187 199 N HA 0.464 5.204 4.740 0.000 0.000 0.212 199 N C 0.551 176.161 175.510 0.167 0.000 1.152 199 N CA 0.937 54.132 53.050 0.243 0.000 0.872 199 N CB 1.105 39.736 38.487 0.240 0.000 1.025 199 N HN 0.784 nan 8.380 nan 0.000 0.514 200 A N 0.175 123.087 122.820 0.153 0.000 2.945 200 A HA -0.185 4.135 4.320 0.000 0.000 0.251 200 A C 1.209 178.839 177.584 0.077 0.000 1.355 200 A CA 0.723 52.825 52.037 0.108 0.000 0.905 200 A CB -2.201 16.859 19.000 0.099 0.000 1.104 200 A HN 0.317 nan 8.150 nan 0.000 0.733 201 L N -1.818 119.446 121.223 0.068 0.000 2.162 201 L HA -0.054 4.286 4.340 0.000 0.000 0.205 201 L C 2.251 179.132 176.870 0.019 0.000 1.086 201 L CA 1.591 56.456 54.840 0.042 0.000 0.778 201 L CB -0.417 41.665 42.059 0.038 0.000 0.928 201 L HN 0.430 nan 8.230 nan 0.000 0.446 202 V N -2.030 117.877 119.914 -0.011 0.000 2.695 202 V HA 0.056 4.176 4.120 0.000 0.000 0.230 202 V C 0.502 176.487 176.094 -0.182 0.000 1.110 202 V CA 0.288 62.540 62.300 -0.080 0.000 1.159 202 V CB -0.192 31.535 31.823 -0.161 0.000 0.875 202 V HN 0.281 nan 8.190 nan 0.000 0.502 203 D N 0.699 120.918 120.400 -0.301 0.000 2.837 203 D HA -0.161 4.479 4.640 0.000 0.000 0.230 203 D C 0.471 176.103 176.300 -1.112 0.000 1.152 203 D CA 0.953 54.605 54.000 -0.579 0.000 0.736 203 D CB -0.471 40.250 40.800 -0.132 0.000 1.084 203 D HN 0.622 nan 8.370 nan 0.000 0.429 204 R N -1.299 118.573 120.500 -1.046 0.000 3.519 204 R HA 0.424 4.764 4.340 0.000 0.000 0.258 204 R C -0.392 175.649 176.300 -0.432 0.000 1.147 204 R CA -0.877 54.806 56.100 -0.695 0.000 0.950 204 R CB 0.173 30.325 30.300 -0.248 0.000 1.538 204 R HN -0.061 nan 8.270 nan 0.000 0.427 205 Q N 1.277 120.990 119.800 -0.145 0.000 2.256 205 Q HA 0.467 4.807 4.340 0.000 0.000 0.254 205 Q C -1.081 174.895 176.000 -0.040 0.000 0.916 205 Q CA -0.142 55.630 55.803 -0.052 0.000 0.932 205 Q CB 1.697 30.444 28.738 0.015 0.000 1.207 205 Q HN 0.648 nan 8.270 nan 0.000 0.426 206 A N 4.708 127.487 122.820 -0.069 0.000 2.752 206 A HA 0.177 4.497 4.320 0.000 0.000 0.292 206 A C -0.724 176.952 177.584 0.153 0.000 1.597 206 A CA 0.029 52.059 52.037 -0.013 0.000 1.241 206 A CB -0.660 18.240 19.000 -0.167 0.000 1.061 206 A HN 0.754 nan 8.150 nan 0.000 0.576 207 D N 0.622 121.154 120.400 0.219 0.000 2.340 207 D HA 0.285 4.925 4.640 0.000 0.000 0.240 207 D C 0.944 177.273 176.300 0.049 0.000 1.001 207 D CA -0.558 53.509 54.000 0.112 0.000 0.888 207 D CB 1.018 41.844 40.800 0.044 0.000 1.310 207 D HN 0.292 nan 8.370 nan 0.000 0.474 208 N N 0.802 119.498 118.700 -0.008 0.000 2.443 208 N HA -0.112 4.628 4.740 0.000 0.000 0.184 208 N C 0.805 176.225 175.510 -0.150 0.000 1.037 208 N CA 0.792 53.782 53.050 -0.100 0.000 0.896 208 N CB 0.332 38.789 38.487 -0.050 0.000 0.959 208 N HN 0.476 nan 8.380 nan 0.000 0.442 209 E N -0.151 119.993 120.200 -0.094 0.000 2.216 209 E HA 0.010 4.360 4.350 0.000 0.000 0.192 209 E C 1.943 178.489 176.600 -0.090 0.000 0.973 209 E CA 0.396 56.743 56.400 -0.088 0.000 0.851 209 E CB -0.298 29.371 29.700 -0.052 0.000 0.804 209 E HN 0.354 nan 8.360 nan 0.000 0.477 210 S N 1.687 117.350 115.700 -0.061 0.000 2.399 210 S HA -0.164 4.306 4.470 0.000 0.000 0.231 210 S C 2.018 176.551 174.600 -0.112 0.000 1.022 210 S CA 1.281 59.471 58.200 -0.017 0.000 0.983 210 S CB -0.188 63.061 63.200 0.081 0.000 0.803 210 S HN 0.120 nan 8.310 nan 0.000 0.480 211 K N 1.571 121.700 120.400 -0.451 0.000 2.044 211 K HA -0.203 4.117 4.320 0.000 0.000 0.210 211 K C 2.158 178.509 176.600 -0.415 0.000 1.049 211 K CA 1.701 57.337 56.287 -1.085 0.000 0.927 211 K CB -0.247 31.441 32.500 -1.353 0.000 0.713 211 K HN 0.428 nan 8.250 nan 0.000 0.443 212 K N 0.420 120.698 120.400 -0.203 0.000 2.059 212 K HA -0.192 4.128 4.320 0.000 0.000 0.212 212 K C 2.141 178.839 176.600 0.163 0.000 1.050 212 K CA 2.142 58.428 56.287 -0.002 0.000 0.927 212 K CB -0.296 32.196 32.500 -0.014 0.000 0.714 212 K HN 0.254 nan 8.250 nan 0.000 0.447 213 I N 0.838 121.484 120.570 0.128 0.000 2.142 213 I HA -0.275 3.895 4.170 0.000 0.000 0.240 213 I C 2.631 178.831 176.117 0.138 0.000 1.078 213 I CA 1.125 62.531 61.300 0.177 0.000 1.343 213 I CB -0.631 37.441 38.000 0.120 0.000 1.046 213 I HN 0.173 nan 8.210 nan 0.000 0.405 214 A N 1.467 124.334 122.820 0.078 0.000 1.873 214 A HA -0.217 4.103 4.320 0.000 0.000 0.218 214 A C 2.332 180.086 177.584 0.283 0.000 1.193 214 A CA 1.705 53.807 52.037 0.108 0.000 0.629 214 A CB -1.099 17.859 19.000 -0.069 0.000 0.826 214 A HN 0.407 nan 8.150 nan 0.000 0.447 215 L N -1.685 119.718 121.223 0.300 0.000 2.127 215 L HA -0.246 4.094 4.340 0.000 0.000 0.211 215 L C 2.646 179.620 176.870 0.173 0.000 1.089 215 L CA 1.884 56.911 54.840 0.312 0.000 0.757 215 L CB -0.636 41.549 42.059 0.210 0.000 0.899 215 L HN 0.677 nan 8.230 nan 0.000 0.434 216 H N 0.280 119.377 119.070 0.044 0.000 2.333 216 H HA -0.074 4.482 4.556 0.000 0.000 0.302 216 H C 2.433 177.697 175.328 -0.107 0.000 1.075 216 H CA 1.585 57.566 56.048 -0.112 0.000 1.348 216 H CB 0.160 29.661 29.762 -0.435 0.000 1.393 216 H HN 0.064 nan 8.280 nan 0.000 0.509 217 R N -0.031 120.428 120.500 -0.068 0.000 2.073 217 R HA -0.062 4.278 4.340 0.000 0.000 0.234 217 R C 2.558 178.839 176.300 -0.031 0.000 1.134 217 R CA 1.135 57.190 56.100 -0.075 0.000 0.952 217 R CB -0.431 29.886 30.300 0.028 0.000 0.850 217 R HN 0.374 nan 8.270 nan 0.000 0.433 218 A N 1.572 124.407 122.820 0.024 0.000 2.024 218 A HA -0.245 4.075 4.320 0.000 0.000 0.220 218 A C 2.056 179.679 177.584 0.064 0.000 1.164 218 A CA 1.748 53.814 52.037 0.048 0.000 0.643 218 A CB -0.319 18.620 19.000 -0.101 0.000 0.806 218 A HN 0.145 nan 8.150 nan 0.000 0.451 219 K N 0.583 120.949 120.400 -0.056 0.000 2.002 219 K HA -0.150 4.170 4.320 0.000 0.000 0.209 219 K C 1.702 178.231 176.600 -0.118 0.000 1.048 219 K CA 2.123 58.347 56.287 -0.105 0.000 0.930 219 K CB -0.388 32.014 32.500 -0.163 0.000 0.714 219 K HN 0.608 nan 8.250 nan 0.000 0.438 220 E N -0.487 119.605 120.200 -0.180 0.000 2.208 220 E HA -0.108 4.242 4.350 0.000 0.000 0.193 220 E C 1.852 178.419 176.600 -0.057 0.000 0.988 220 E CA 0.782 57.093 56.400 -0.149 0.000 0.828 220 E CB 0.013 29.586 29.700 -0.211 0.000 0.763 220 E HN 0.119 nan 8.360 nan 0.000 0.478 221 R N -0.462 120.051 120.500 0.023 0.000 2.275 221 R HA 0.113 4.453 4.340 0.000 0.000 0.199 221 R C 1.193 177.503 176.300 0.017 0.000 0.989 221 R CA 0.749 56.906 56.100 0.095 0.000 1.016 221 R CB 0.196 30.675 30.300 0.298 0.000 0.918 221 R HN 0.283 nan 8.270 nan 0.000 0.473 222 G N -0.599 108.205 108.800 0.006 0.000 2.141 222 G HA2 -0.258 3.702 3.960 0.000 0.000 0.231 222 G HA3 -0.258 3.702 3.960 0.000 0.000 0.231 222 G C -0.295 174.523 174.900 -0.137 0.000 0.984 222 G CA -0.483 44.553 45.100 -0.106 0.000 0.660 222 G HN 0.191 nan 8.290 nan 0.000 0.525 223 F N 1.993 121.871 119.950 -0.120 0.000 2.506 223 F HA 0.459 4.986 4.527 0.000 0.000 0.371 223 F C 1.400 177.090 175.800 -0.183 0.000 1.078 223 F CA -0.664 57.256 58.000 -0.133 0.000 1.195 223 F CB 0.220 39.099 39.000 -0.201 0.000 1.099 223 F HN 0.150 nan 8.300 nan 0.000 0.548 224 H N 1.537 120.521 119.070 -0.143 0.000 3.115 224 H HA 0.272 4.828 4.556 0.000 0.000 0.324 224 H C 1.233 176.374 175.328 -0.311 0.000 1.007 224 H CA 1.202 57.133 56.048 -0.195 0.000 1.385 224 H CB 0.198 29.850 29.762 -0.184 0.000 1.351 224 H HN 0.840 nan 8.280 nan 0.000 0.592 225 G N 1.643 110.338 108.800 -0.174 0.000 2.176 225 G HA2 -0.294 3.666 3.960 0.000 0.000 0.253 225 G HA3 -0.294 3.666 3.960 0.000 0.000 0.253 225 G C 0.789 175.534 174.900 -0.258 0.000 0.979 225 G CA 0.193 45.144 45.100 -0.248 0.000 0.641 225 G HN 0.945 nan 8.290 nan 0.000 0.530 226 A N 0.388 123.069 122.820 -0.231 0.000 3.029 226 A HA 0.610 4.930 4.320 0.000 0.000 0.251 226 A C 1.247 178.772 177.584 -0.098 0.000 1.749 226 A CA 1.634 53.558 52.037 -0.188 0.000 1.386 226 A CB -0.493 18.419 19.000 -0.146 0.000 1.043 226 A HN 1.196 nan 8.150 nan 0.000 0.638 227 K N 0.061 120.413 120.400 -0.079 0.000 2.363 227 K HA -0.248 4.072 4.320 0.000 0.000 0.105 227 K C 0.188 176.770 176.600 -0.030 0.000 1.284 227 K CA 1.890 58.156 56.287 -0.035 0.000 0.668 227 K CB -0.878 31.624 32.500 0.004 0.000 0.473 227 K HN 0.570 nan 8.250 nan 0.000 1.047 228 S N -1.016 114.686 115.700 0.003 0.000 2.625 228 S HA 0.295 4.765 4.470 0.000 0.000 0.271 228 S C -2.064 172.572 174.600 0.061 0.000 1.161 228 S CA -0.569 57.636 58.200 0.009 0.000 0.820 228 S CB 1.455 64.654 63.200 -0.002 0.000 1.137 228 S HN 0.477 nan 8.310 nan 0.000 0.470 229 D N 2.367 122.810 120.400 0.071 0.000 2.517 229 D HA 0.190 4.830 4.640 0.000 0.000 0.220 229 D C -0.930 175.448 176.300 0.129 0.000 1.158 229 D CA -0.034 54.062 54.000 0.159 0.000 0.992 229 D CB 0.001 40.903 40.800 0.171 0.000 1.058 229 D HN 0.367 nan 8.370 nan 0.000 0.516 230 D N 2.220 122.687 120.400 0.112 0.000 2.671 230 D HA 0.016 4.656 4.640 0.000 0.000 0.228 230 D C -0.059 176.283 176.300 0.071 0.000 1.102 230 D CA -0.280 53.763 54.000 0.071 0.000 1.044 230 D CB -0.487 40.341 40.800 0.047 0.000 1.113 230 D HN 0.102 nan 8.370 nan 0.000 0.480 231 N N 1.497 120.249 118.700 0.087 0.000 2.610 231 N HA -0.270 4.470 4.740 0.000 0.000 0.271 231 N C -0.909 174.647 175.510 0.076 0.000 1.146 231 N CA 0.246 53.340 53.050 0.074 0.000 0.711 231 N CB -1.470 37.036 38.487 0.031 0.000 0.883 231 N HN 0.503 nan 8.380 nan 0.000 0.548 232 Y N 0.516 120.810 120.300 -0.010 0.000 2.496 232 Y HA 0.228 4.778 4.550 0.000 0.000 0.334 232 Y C 0.349 176.176 175.900 -0.123 0.000 1.080 232 Y CA -0.305 57.738 58.100 -0.094 0.000 1.355 232 Y CB 0.715 39.044 38.460 -0.217 0.000 1.193 232 Y HN 0.142 nan 8.280 nan 0.000 0.523 233 V N 7.979 127.545 119.914 -0.580 0.000 2.372 233 V HA 0.139 4.259 4.120 0.000 0.000 0.261 233 V C 0.189 175.948 176.094 -0.559 0.000 1.055 233 V CA -0.849 61.203 62.300 -0.413 0.000 0.930 233 V CB -0.030 31.603 31.823 -0.317 0.000 1.031 233 V HN 0.689 nan 8.190 nan 0.000 0.479 234 K N 3.038 123.361 120.400 -0.127 0.000 2.355 234 K HA 0.306 4.626 4.320 0.000 0.000 0.270 234 K C 0.747 177.334 176.600 -0.022 0.000 1.003 234 K CA -0.056 56.277 56.287 0.078 0.000 0.957 234 K CB 0.683 33.273 32.500 0.150 0.000 0.939 234 K HN 0.854 nan 8.250 nan 0.000 0.482 235 T N -1.338 113.232 114.554 0.028 0.000 2.923 235 T HA 0.292 4.642 4.350 0.000 0.000 0.281 235 T C 1.131 175.844 174.700 0.021 0.000 0.995 235 T CA -0.878 61.222 62.100 -0.000 0.000 0.985 235 T CB 0.753 69.621 68.868 -0.000 0.000 1.114 235 T HN 0.582 nan 8.240 nan 0.000 0.548 236 I N -0.224 120.353 120.570 0.011 0.000 3.564 236 I HA 0.184 4.354 4.170 0.000 0.000 0.294 236 I C 0.187 176.319 176.117 0.024 0.000 1.289 236 I CA 0.511 61.821 61.300 0.016 0.000 1.325 236 I CB -0.123 37.883 38.000 0.009 0.000 1.039 236 I HN 0.593 nan 8.210 nan 0.000 0.474 237 K N 1.835 122.253 120.400 0.030 0.000 2.656 237 K HA 0.381 4.701 4.320 0.000 0.000 0.253 237 K C -1.306 175.320 176.600 0.044 0.000 1.002 237 K CA -0.412 55.895 56.287 0.035 0.000 0.880 237 K CB 0.812 33.330 32.500 0.030 0.000 1.232 237 K HN 0.369 nan 8.250 nan 0.000 0.456 238 E N 0.000 120.230 120.200 0.049 0.000 2.725 238 E HA 0.000 4.350 4.350 0.000 0.000 0.291 238 E CA 0.000 56.434 56.400 0.056 0.000 0.976 238 E CB 0.000 29.747 29.700 0.079 0.000 0.812 238 E HN 0.000 nan 8.360 nan 0.000 0.440