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 1ki9_1_A DATA FIRST_RESID 2 DATA SEQUENCE KNKLVVVTGV PGVGGTTITQ KAMEKLSEEG INYKMVNFGT VMFEVAQEEN DATA SEQUENCE LVEDRDQMRK LDPDTQKRIQ KLAGRKIAEM VKESPVVVDT HSTIKTPKGY DATA SEQUENCE LPGLPVWVLN ELNPDIIIVV ETSGDEILIR RLNDETRNRD LETTAGIEEH DATA SEQUENCE QIMNRAAAMT YGVLTGATVK IIQNKNNLLD YAVEELISVL R 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.582 176.600 -0.031 0.000 0.988 2 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 2 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 3 N N 2.687 121.360 118.700 -0.045 0.000 2.475 3 N HA 0.011 4.751 4.740 -0.000 0.000 0.267 3 N C -0.273 175.200 175.510 -0.062 0.000 1.169 3 N CA 0.145 53.146 53.050 -0.081 0.000 0.947 3 N CB 0.917 39.346 38.487 -0.096 0.000 1.061 3 N HN 0.057 nan 8.380 nan 0.000 0.466 4 K N 2.325 122.683 120.400 -0.071 0.000 2.485 4 K HA 0.039 4.359 4.320 -0.000 0.000 0.277 4 K C -0.886 175.751 176.600 0.062 0.000 0.990 4 K CA -0.066 56.233 56.287 0.019 0.000 0.994 4 K CB 0.369 32.929 32.500 0.101 0.000 0.906 4 K HN 0.282 nan 8.250 nan 0.000 0.488 5 L N 5.777 127.052 121.223 0.087 0.000 2.388 5 L HA 0.338 4.678 4.340 -0.000 0.000 0.267 5 L C -1.581 175.344 176.870 0.093 0.000 0.995 5 L CA -0.511 54.385 54.840 0.093 0.000 0.864 5 L CB 1.451 43.538 42.059 0.047 0.000 1.216 5 L HN 0.323 nan 8.230 nan 0.000 0.430 6 V N 4.839 124.827 119.914 0.124 0.000 2.581 6 V HA 0.682 4.802 4.120 -0.000 0.000 0.303 6 V C -0.306 175.804 176.094 0.027 0.000 1.041 6 V CA -0.701 61.636 62.300 0.062 0.000 0.907 6 V CB 1.978 33.825 31.823 0.039 0.000 0.994 6 V HN 0.562 nan 8.190 nan 0.000 0.442 7 V N 3.569 123.482 119.914 -0.002 0.000 2.448 7 V HA 0.793 4.913 4.120 -0.000 0.000 0.295 7 V C -0.599 175.486 176.094 -0.015 0.000 1.025 7 V CA -0.413 61.875 62.300 -0.021 0.000 0.859 7 V CB 1.683 33.463 31.823 -0.071 0.000 0.988 7 V HN 0.542 nan 8.190 nan 0.000 0.431 8 V N 5.815 125.721 119.914 -0.014 0.000 2.483 8 V HA 0.803 4.923 4.120 -0.000 0.000 0.295 8 V C 0.655 176.756 176.094 0.012 0.000 1.035 8 V CA 0.518 62.813 62.300 -0.007 0.000 0.896 8 V CB 1.824 33.635 31.823 -0.020 0.000 0.986 8 V HN 1.263 nan 8.190 nan 0.000 0.447 9 T N 0.628 115.200 114.554 0.030 0.000 2.804 9 T HA 0.965 5.315 4.350 -0.000 0.000 0.290 9 T C -0.252 174.484 174.700 0.059 0.000 1.099 9 T CA -0.387 61.754 62.100 0.069 0.000 1.011 9 T CB 2.136 71.056 68.868 0.087 0.000 1.291 9 T HN 1.656 nan 8.240 nan 0.000 0.523 10 G N -0.142 108.709 108.800 0.085 0.000 2.352 10 G HA2 0.475 4.435 3.960 -0.000 0.000 0.303 10 G HA3 0.475 4.435 3.960 -0.000 0.000 0.303 10 G C -0.666 174.224 174.900 -0.016 0.000 1.593 10 G CA -0.331 44.775 45.100 0.009 0.000 0.963 10 G HN 1.808 nan 8.290 nan 0.000 0.685 11 V N -0.662 119.150 119.914 -0.169 0.000 2.811 11 V HA 0.625 4.745 4.120 -0.000 0.000 0.302 11 V C -1.950 174.109 176.094 -0.059 0.000 1.063 11 V CA -1.654 60.496 62.300 -0.250 0.000 1.088 11 V CB 0.767 32.375 31.823 -0.358 0.000 0.982 11 V HN 0.572 nan 8.190 nan 0.000 0.485 12 P HA 0.272 nan 4.420 nan 0.000 0.258 12 P C 0.937 178.261 177.300 0.040 0.000 1.172 12 P CA 1.803 64.946 63.100 0.072 0.000 0.762 12 P CB 0.353 32.103 31.700 0.083 0.000 0.764 13 G N 1.980 110.806 108.800 0.043 0.000 2.253 13 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.209 13 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.209 13 G C 0.818 175.728 174.900 0.017 0.000 0.997 13 G CA 0.116 45.232 45.100 0.027 0.000 0.640 13 G HN 0.494 nan 8.290 nan 0.000 0.496 14 V N -0.601 119.320 119.914 0.012 0.000 2.913 14 V HA 0.432 4.552 4.120 -0.000 0.000 0.260 14 V C 2.089 178.190 176.094 0.011 0.000 1.098 14 V CA 1.620 63.923 62.300 0.004 0.000 1.121 14 V CB -0.823 30.996 31.823 -0.008 0.000 0.714 14 V HN 2.312 nan 8.190 nan 0.000 0.487 15 G N -0.194 108.618 108.800 0.020 0.000 2.225 15 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.264 15 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.264 15 G C 0.807 175.716 174.900 0.015 0.000 1.060 15 G CA 0.435 45.546 45.100 0.019 0.000 0.833 15 G HN 1.101 nan 8.290 nan 0.000 0.498 16 G N 0.076 108.889 108.800 0.021 0.000 2.404 16 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.215 16 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.215 16 G C 1.952 176.856 174.900 0.007 0.000 1.174 16 G CA 2.182 47.291 45.100 0.015 0.000 0.780 16 G HN 1.371 nan 8.290 nan 0.000 0.537 17 T N -0.808 113.754 114.554 0.013 0.000 2.788 17 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 17 T C 2.329 177.029 174.700 0.001 0.000 1.044 17 T CA 2.063 64.166 62.100 0.005 0.000 1.139 17 T CB -0.914 67.960 68.868 0.011 0.000 0.867 17 T HN 0.190 nan 8.240 nan 0.000 0.454 18 T N 3.585 118.142 114.554 0.006 0.000 2.652 18 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 18 T C 2.022 176.721 174.700 -0.003 0.000 1.039 18 T CA 1.826 63.928 62.100 0.004 0.000 1.153 18 T CB -0.659 68.215 68.868 0.009 0.000 0.863 18 T HN 0.751 nan 8.240 nan 0.000 0.428 19 I N 0.294 120.861 120.570 -0.005 0.000 2.493 19 I HA -0.078 4.092 4.170 -0.000 0.000 0.254 19 I C 2.196 178.298 176.117 -0.026 0.000 1.160 19 I CA 1.130 62.423 61.300 -0.012 0.000 1.445 19 I CB -1.143 36.852 38.000 -0.008 0.000 1.086 19 I HN 0.083 nan 8.210 nan 0.000 0.433 20 T N 0.659 115.195 114.554 -0.031 0.000 2.821 20 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 20 T C 1.963 176.636 174.700 -0.045 0.000 1.046 20 T CA 1.233 63.302 62.100 -0.053 0.000 1.139 20 T CB -0.185 68.653 68.868 -0.051 0.000 0.871 20 T HN 0.416 nan 8.240 nan 0.000 0.454 21 Q N 1.009 120.795 119.800 -0.023 0.000 2.046 21 Q HA -0.013 4.327 4.340 -0.000 0.000 0.200 21 Q C 2.439 178.431 176.000 -0.013 0.000 0.975 21 Q CA 1.002 56.798 55.803 -0.012 0.000 0.836 21 Q CB -0.217 28.520 28.738 -0.002 0.000 0.896 21 Q HN 0.399 nan 8.270 nan 0.000 0.428 22 K N 0.616 121.007 120.400 -0.014 0.000 2.147 22 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 22 K C 1.922 178.509 176.600 -0.021 0.000 1.049 22 K CA 1.121 57.399 56.287 -0.015 0.000 0.936 22 K CB -0.246 32.245 32.500 -0.015 0.000 0.722 22 K HN 0.158 nan 8.250 nan 0.000 0.446 23 A N 0.924 123.724 122.820 -0.033 0.000 1.970 23 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 23 A C 2.171 179.732 177.584 -0.038 0.000 1.170 23 A CA 0.921 52.931 52.037 -0.045 0.000 0.645 23 A CB -0.263 18.692 19.000 -0.074 0.000 0.816 23 A HN 0.164 nan 8.150 nan 0.000 0.447 24 M N -1.033 118.549 119.600 -0.030 0.000 2.236 24 M HA -0.079 4.401 4.480 -0.000 0.000 0.266 24 M C 1.955 178.268 176.300 0.023 0.000 1.070 24 M CA 1.102 56.405 55.300 0.005 0.000 1.137 24 M CB -0.381 32.229 32.600 0.016 0.000 1.378 24 M HN 0.461 nan 8.290 nan 0.000 0.426 25 E N 0.599 120.804 120.200 0.009 0.000 2.058 25 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 25 E C 1.984 178.590 176.600 0.011 0.000 0.997 25 E CA 1.313 57.719 56.400 0.011 0.000 0.801 25 E CB 0.009 29.711 29.700 0.003 0.000 0.746 25 E HN 0.190 nan 8.360 nan 0.000 0.450 26 K N 1.021 121.423 120.400 0.004 0.000 2.001 26 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 26 K C 1.971 178.581 176.600 0.016 0.000 1.048 26 K CA 0.930 57.219 56.287 0.003 0.000 0.932 26 K CB -0.316 32.179 32.500 -0.008 0.000 0.715 26 K HN 0.041 nan 8.250 nan 0.000 0.437 27 L N 0.411 121.650 121.223 0.028 0.000 2.265 27 L HA -0.137 4.203 4.340 -0.000 0.000 0.215 27 L C 2.401 179.307 176.870 0.061 0.000 1.117 27 L CA 1.121 55.994 54.840 0.056 0.000 0.782 27 L CB -0.402 41.717 42.059 0.099 0.000 0.914 27 L HN 0.269 nan 8.230 nan 0.000 0.441 28 S N 0.495 116.225 115.700 0.051 0.000 2.345 28 S HA -0.191 4.279 4.470 -0.000 0.000 0.219 28 S C 1.658 176.274 174.600 0.026 0.000 1.031 28 S CA 1.256 59.481 58.200 0.042 0.000 0.984 28 S CB -0.113 63.109 63.200 0.037 0.000 0.874 28 S HN 0.649 nan 8.310 nan 0.000 0.451 29 E N 0.212 120.424 120.200 0.019 0.000 2.520 29 E HA -0.016 4.334 4.350 -0.000 0.000 0.201 29 E C 1.073 177.681 176.600 0.012 0.000 1.122 29 E CA 0.528 56.935 56.400 0.012 0.000 0.896 29 E CB -0.125 29.580 29.700 0.008 0.000 0.891 29 E HN 0.635 nan 8.360 nan 0.000 0.533 30 E N -0.500 119.711 120.200 0.018 0.000 2.676 30 E HA 0.145 4.495 4.350 -0.000 0.000 0.222 30 E C 0.934 177.545 176.600 0.018 0.000 0.968 30 E CA 0.386 56.796 56.400 0.017 0.000 1.090 30 E CB 0.434 30.146 29.700 0.021 0.000 1.066 30 E HN 0.356 nan 8.360 nan 0.000 0.496 31 G N 1.296 110.107 108.800 0.017 0.000 2.420 31 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.221 31 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.221 31 G C 0.317 175.225 174.900 0.012 0.000 1.117 31 G CA 0.100 45.207 45.100 0.012 0.000 0.657 31 G HN 0.250 nan 8.290 nan 0.000 0.512 32 I N 2.317 122.903 120.570 0.027 0.000 2.505 32 I HA 0.200 4.370 4.170 -0.000 0.000 0.287 32 I C 0.009 176.159 176.117 0.055 0.000 1.104 32 I CA 0.286 61.603 61.300 0.028 0.000 1.387 32 I CB 0.406 38.452 38.000 0.077 0.000 1.404 32 I HN 0.228 nan 8.210 nan 0.000 0.528 33 N N 5.849 124.548 118.700 -0.001 0.000 2.518 33 N HA 0.337 5.077 4.740 -0.000 0.000 0.254 33 N C -1.150 174.357 175.510 -0.006 0.000 0.979 33 N CA -0.580 52.488 53.050 0.030 0.000 0.930 33 N CB 1.052 39.544 38.487 0.009 0.000 1.152 33 N HN 0.376 nan 8.380 nan 0.000 0.505 34 Y N 1.311 121.613 120.300 0.003 0.000 2.307 34 Y HA 0.242 4.792 4.550 -0.000 0.000 0.324 34 Y C 0.587 176.490 175.900 0.005 0.000 1.238 34 Y CA -0.179 57.924 58.100 0.004 0.000 1.280 34 Y CB 1.024 39.487 38.460 0.005 0.000 1.248 34 Y HN 0.207 nan 8.280 nan 0.000 0.508 35 K N 4.388 124.889 120.400 0.169 0.000 2.339 35 K HA 0.359 4.679 4.320 -0.000 0.000 0.264 35 K C -1.016 175.654 176.600 0.116 0.000 0.986 35 K CA -0.503 55.846 56.287 0.102 0.000 0.866 35 K CB 0.799 33.331 32.500 0.054 0.000 1.103 35 K HN 0.770 nan 8.250 nan 0.000 0.441 36 M N 4.493 124.145 119.600 0.087 0.000 2.274 36 M HA 0.315 4.795 4.480 -0.000 0.000 0.344 36 M C -1.306 175.027 176.300 0.054 0.000 1.161 36 M CA -0.521 54.820 55.300 0.067 0.000 1.126 36 M CB 1.389 34.014 32.600 0.042 0.000 1.522 36 M HN 0.488 nan 8.290 nan 0.000 0.461 37 V N 5.171 125.117 119.914 0.054 0.000 2.924 37 V HA 0.325 4.445 4.120 -0.000 0.000 0.300 37 V C -1.331 174.799 176.094 0.059 0.000 1.227 37 V CA -0.871 61.459 62.300 0.051 0.000 0.954 37 V CB 2.331 34.185 31.823 0.052 0.000 1.055 37 V HN 0.978 nan 8.190 nan 0.000 0.429 38 N N 4.528 123.258 118.700 0.049 0.000 2.472 38 N HA 0.166 4.906 4.740 -0.000 0.000 0.277 38 N C 0.549 176.113 175.510 0.090 0.000 1.081 38 N CA -0.218 52.867 53.050 0.057 0.000 0.973 38 N CB 1.244 39.749 38.487 0.030 0.000 1.105 38 N HN 0.767 nan 8.380 nan 0.000 0.470 39 F N 3.568 123.506 119.950 -0.020 0.000 2.216 39 F HA 0.033 4.560 4.527 -0.000 0.000 0.300 39 F C 2.057 177.867 175.800 0.017 0.000 1.085 39 F CA 1.621 59.617 58.000 -0.006 0.000 1.326 39 F CB 0.010 38.995 39.000 -0.024 0.000 1.027 39 F HN 0.677 nan 8.300 nan 0.000 0.497 40 G N -0.987 107.862 108.800 0.082 0.000 2.402 40 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 40 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 40 G C 1.636 176.544 174.900 0.013 0.000 1.162 40 G CA 1.286 46.405 45.100 0.031 0.000 0.777 40 G HN 0.346 nan 8.290 nan 0.000 0.539 41 T N 0.832 115.405 114.554 0.031 0.000 2.737 41 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 41 T C 2.551 177.268 174.700 0.027 0.000 1.038 41 T CA 1.149 63.305 62.100 0.093 0.000 1.144 41 T CB -0.325 68.587 68.868 0.074 0.000 0.866 41 T HN 0.032 nan 8.240 nan 0.000 0.434 42 V N 1.666 121.529 119.914 -0.085 0.000 2.282 42 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 42 V C 2.523 178.500 176.094 -0.195 0.000 1.057 42 V CA 1.832 64.038 62.300 -0.157 0.000 1.032 42 V CB -0.604 31.080 31.823 -0.232 0.000 0.645 42 V HN 0.486 nan 8.190 nan 0.000 0.447 43 M N -1.334 118.094 119.600 -0.287 0.000 2.065 43 M HA -0.224 4.256 4.480 -0.000 0.000 0.259 43 M C 2.176 178.471 176.300 -0.007 0.000 1.069 43 M CA 2.320 57.499 55.300 -0.201 0.000 1.110 43 M CB -0.574 31.905 32.600 -0.201 0.000 1.328 43 M HN 0.458 nan 8.290 nan 0.000 0.405 44 F N 1.348 121.233 119.950 -0.108 0.000 2.161 44 F HA -0.198 4.329 4.527 -0.000 0.000 0.300 44 F C 2.025 177.791 175.800 -0.058 0.000 1.089 44 F CA 1.766 59.728 58.000 -0.062 0.000 1.282 44 F CB -0.545 38.428 39.000 -0.046 0.000 1.010 44 F HN 0.182 nan 8.300 nan 0.000 0.485 45 E N -0.284 119.793 120.200 -0.205 0.000 2.077 45 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 45 E C 2.336 178.805 176.600 -0.220 0.000 0.989 45 E CA 1.636 57.850 56.400 -0.309 0.000 0.800 45 E CB -0.287 29.307 29.700 -0.177 0.000 0.746 45 E HN 0.301 nan 8.360 nan 0.000 0.452 46 V N 1.235 121.067 119.914 -0.138 0.000 2.261 46 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 46 V C 2.337 178.380 176.094 -0.085 0.000 1.047 46 V CA 1.892 64.133 62.300 -0.097 0.000 1.015 46 V CB -0.792 30.987 31.823 -0.073 0.000 0.642 46 V HN 0.337 nan 8.190 nan 0.000 0.446 47 A N 0.707 123.493 122.820 -0.057 0.000 1.940 47 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 47 A C 2.126 179.680 177.584 -0.051 0.000 1.176 47 A CA 1.948 53.977 52.037 -0.013 0.000 0.631 47 A CB -0.563 18.483 19.000 0.076 0.000 0.814 47 A HN 0.802 nan 8.150 nan 0.000 0.446 48 Q N -0.987 118.708 119.800 -0.176 0.000 2.373 48 Q HA 0.119 4.459 4.340 -0.000 0.000 0.206 48 Q C 1.205 177.112 176.000 -0.155 0.000 0.942 48 Q CA 0.994 56.672 55.803 -0.209 0.000 0.953 48 Q CB -0.033 28.404 28.738 -0.502 0.000 1.022 48 Q HN 0.815 nan 8.270 nan 0.000 0.502 49 E N 0.510 120.639 120.200 -0.119 0.000 2.453 49 E HA -0.010 4.340 4.350 -0.000 0.000 0.211 49 E C 1.045 177.612 176.600 -0.055 0.000 0.897 49 E CA -0.025 56.322 56.400 -0.087 0.000 1.063 49 E CB 0.558 30.205 29.700 -0.088 0.000 1.080 49 E HN 0.264 nan 8.360 nan 0.000 0.512 50 E N 1.162 121.335 120.200 -0.046 0.000 2.502 50 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 50 E C 0.055 176.644 176.600 -0.019 0.000 1.062 50 E CA 0.089 56.472 56.400 -0.027 0.000 0.867 50 E CB 0.227 29.916 29.700 -0.019 0.000 0.888 50 E HN 0.281 nan 8.360 nan 0.000 0.510 51 N N -0.181 118.505 118.700 -0.022 0.000 2.863 51 N HA -0.221 4.519 4.740 -0.000 0.000 0.245 51 N C 1.052 176.564 175.510 0.003 0.000 1.001 51 N CA 0.779 53.822 53.050 -0.011 0.000 0.901 51 N CB -1.616 36.864 38.487 -0.010 0.000 1.124 51 N HN 0.259 nan 8.380 nan 0.000 0.582 52 L N -0.193 121.034 121.223 0.007 0.000 2.156 52 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 52 L C 0.896 177.789 176.870 0.039 0.000 1.095 52 L CA 1.057 55.909 54.840 0.020 0.000 0.770 52 L CB 0.090 42.161 42.059 0.020 0.000 0.914 52 L HN -0.032 nan 8.230 nan 0.000 0.439 53 V N -1.288 118.660 119.914 0.056 0.000 3.007 53 V HA 0.213 4.333 4.120 -0.000 0.000 0.311 53 V C -0.301 175.864 176.094 0.118 0.000 1.120 53 V CA -0.622 61.742 62.300 0.106 0.000 0.980 53 V CB 2.295 34.227 31.823 0.182 0.000 1.033 53 V HN 0.095 nan 8.190 nan 0.000 0.429 54 E N 0.639 120.932 120.200 0.154 0.000 2.702 54 E HA 0.225 4.575 4.350 -0.000 0.000 0.225 54 E C -0.670 176.069 176.600 0.232 0.000 0.942 54 E CA -0.087 56.398 56.400 0.143 0.000 1.210 54 E CB 1.169 30.912 29.700 0.071 0.000 1.143 54 E HN 0.643 nan 8.360 nan 0.000 0.544 55 D N 0.206 120.764 120.400 0.265 0.000 2.947 55 D HA 0.125 4.765 4.640 -0.000 0.000 0.224 55 D C 0.418 176.636 176.300 -0.138 0.000 1.230 55 D CA -0.425 53.655 54.000 0.133 0.000 0.871 55 D CB 1.797 42.621 40.800 0.041 0.000 1.671 55 D HN -0.170 nan 8.370 nan 0.000 0.507 56 R N 2.236 122.372 120.500 -0.606 0.000 2.185 56 R HA -0.165 4.175 4.340 -0.000 0.000 0.247 56 R C 0.963 177.005 176.300 -0.429 0.000 1.159 56 R CA 1.927 57.423 56.100 -1.007 0.000 0.988 56 R CB 0.010 29.856 30.300 -0.757 0.000 0.871 56 R HN 0.421 nan 8.270 nan 0.000 0.458 57 D N -0.349 119.916 120.400 -0.224 0.000 2.234 57 D HA -0.091 4.549 4.640 -0.000 0.000 0.205 57 D C 1.460 177.718 176.300 -0.070 0.000 0.962 57 D CA 0.801 54.730 54.000 -0.118 0.000 0.855 57 D CB 0.024 40.780 40.800 -0.073 0.000 0.951 57 D HN 0.487 nan 8.370 nan 0.000 0.500 58 Q N -0.128 119.643 119.800 -0.048 0.000 2.364 58 Q HA -0.057 4.283 4.340 -0.000 0.000 0.207 58 Q C 2.010 178.014 176.000 0.007 0.000 0.970 58 Q CA 0.511 56.313 55.803 -0.002 0.000 0.888 58 Q CB 0.062 28.821 28.738 0.034 0.000 0.951 58 Q HN 0.247 nan 8.270 nan 0.000 0.469 59 M N 0.402 119.993 119.600 -0.015 0.000 2.117 59 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 59 M C 1.964 178.271 176.300 0.011 0.000 1.065 59 M CA 1.708 57.014 55.300 0.011 0.000 1.114 59 M CB -0.766 31.822 32.600 -0.019 0.000 1.361 59 M HN 0.199 nan 8.290 nan 0.000 0.408 60 R N 0.371 120.866 120.500 -0.008 0.000 2.083 60 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 60 R C 2.068 178.375 176.300 0.011 0.000 1.137 60 R CA 1.383 57.485 56.100 0.003 0.000 0.951 60 R CB -0.515 29.780 30.300 -0.008 0.000 0.851 60 R HN 0.420 nan 8.270 nan 0.000 0.434 61 K N 0.485 120.889 120.400 0.007 0.000 2.365 61 K HA 0.024 4.344 4.320 -0.000 0.000 0.199 61 K C 0.588 177.197 176.600 0.016 0.000 1.045 61 K CA 0.086 56.379 56.287 0.010 0.000 0.962 61 K CB -0.034 32.470 32.500 0.007 0.000 0.759 61 K HN 0.040 nan 8.250 nan 0.000 0.469 62 L N 2.800 124.036 121.223 0.022 0.000 2.559 62 L HA -0.066 4.274 4.340 -0.000 0.000 0.282 62 L C 0.272 177.156 176.870 0.023 0.000 1.232 62 L CA 0.776 55.632 54.840 0.026 0.000 0.885 62 L CB -0.124 41.957 42.059 0.037 0.000 1.131 62 L HN 0.217 nan 8.230 nan 0.000 0.498 63 D N 6.291 126.702 120.400 0.017 0.000 2.563 63 D HA -0.070 4.570 4.640 -0.000 0.000 0.229 63 D C -1.342 174.965 176.300 0.013 0.000 1.159 63 D CA -0.341 53.665 54.000 0.010 0.000 0.869 63 D CB 0.869 41.670 40.800 0.003 0.000 1.203 63 D HN 0.404 nan 8.370 nan 0.000 0.478 64 P HA -0.089 nan 4.420 nan 0.000 0.220 64 P C 0.265 177.559 177.300 -0.011 0.000 1.152 64 P CA 1.007 64.115 63.100 0.013 0.000 0.812 64 P CB 0.354 32.062 31.700 0.012 0.000 0.792 65 D N -0.489 119.893 120.400 -0.031 0.000 2.183 65 D HA -0.042 4.598 4.640 -0.000 0.000 0.205 65 D C 1.791 178.054 176.300 -0.063 0.000 0.962 65 D CA 1.286 55.245 54.000 -0.069 0.000 0.849 65 D CB -0.529 40.232 40.800 -0.064 0.000 0.978 65 D HN 0.138 nan 8.370 nan 0.000 0.488 66 T N 1.126 115.662 114.554 -0.030 0.000 2.867 66 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 66 T C 1.895 176.596 174.700 0.002 0.000 1.057 66 T CA 0.796 62.886 62.100 -0.017 0.000 1.136 66 T CB -0.060 68.806 68.868 -0.003 0.000 0.874 66 T HN 0.159 nan 8.240 nan 0.000 0.466 67 Q N 0.843 120.655 119.800 0.019 0.000 2.135 67 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 67 Q C 2.318 178.370 176.000 0.087 0.000 0.981 67 Q CA 1.453 57.292 55.803 0.060 0.000 0.856 67 Q CB -0.062 28.722 28.738 0.078 0.000 0.902 67 Q HN 0.469 nan 8.270 nan 0.000 0.425 68 K N 0.263 120.676 120.400 0.021 0.000 2.062 68 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 68 K C 2.137 178.727 176.600 -0.017 0.000 1.051 68 K CA 1.221 57.486 56.287 -0.036 0.000 0.941 68 K CB -0.129 32.134 32.500 -0.394 0.000 0.719 68 K HN 0.046 nan 8.250 nan 0.000 0.440 69 R N 0.694 121.169 120.500 -0.040 0.000 2.120 69 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 69 R C 2.030 178.350 176.300 0.033 0.000 1.123 69 R CA 1.429 57.520 56.100 -0.014 0.000 0.975 69 R CB -0.180 30.104 30.300 -0.027 0.000 0.866 69 R HN 0.277 nan 8.270 nan 0.000 0.446 70 I N 0.401 120.999 120.570 0.046 0.000 2.406 70 I HA -0.206 3.964 4.170 -0.000 0.000 0.249 70 I C 2.268 178.430 176.117 0.074 0.000 1.122 70 I CA 1.053 62.377 61.300 0.041 0.000 1.431 70 I CB -0.182 37.838 38.000 0.033 0.000 1.087 70 I HN 0.316 nan 8.210 nan 0.000 0.424 71 Q N 0.770 120.677 119.800 0.177 0.000 2.124 71 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 71 Q C 2.157 178.359 176.000 0.337 0.000 0.977 71 Q CA 1.398 57.402 55.803 0.335 0.000 0.850 71 Q CB 0.004 29.049 28.738 0.512 0.000 0.901 71 Q HN 0.461 nan 8.270 nan 0.000 0.429 72 K N 0.310 120.870 120.400 0.267 0.000 1.985 72 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 72 K C 2.024 178.708 176.600 0.140 0.000 1.047 72 K CA 0.877 57.294 56.287 0.218 0.000 0.932 72 K CB -0.157 32.433 32.500 0.149 0.000 0.716 72 K HN 0.132 nan 8.250 nan 0.000 0.439 73 L N 0.888 122.162 121.223 0.085 0.000 2.189 73 L HA -0.202 4.138 4.340 -0.000 0.000 0.214 73 L C 2.428 179.313 176.870 0.024 0.000 1.097 73 L CA 1.624 56.488 54.840 0.041 0.000 0.764 73 L CB -1.260 40.807 42.059 0.013 0.000 0.900 73 L HN 0.251 nan 8.230 nan 0.000 0.436 74 A N -0.198 122.633 122.820 0.018 0.000 1.872 74 A HA -0.026 4.294 4.320 -0.000 0.000 0.214 74 A C 2.441 180.074 177.584 0.083 0.000 1.187 74 A CA 1.379 53.369 52.037 -0.078 0.000 0.614 74 A CB -1.030 17.725 19.000 -0.408 0.000 0.826 74 A HN 0.399 nan 8.150 nan 0.000 0.442 75 G N -0.780 108.162 108.800 0.237 0.000 2.442 75 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 75 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 75 G C 1.757 176.731 174.900 0.123 0.000 1.141 75 G CA 0.984 46.225 45.100 0.236 0.000 0.763 75 G HN 0.494 nan 8.290 nan 0.000 0.554 76 R N 0.077 120.631 120.500 0.091 0.000 2.075 76 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 76 R C 2.478 178.801 176.300 0.039 0.000 1.126 76 R CA 1.132 57.266 56.100 0.057 0.000 0.963 76 R CB -0.021 30.306 30.300 0.046 0.000 0.858 76 R HN 0.126 nan 8.270 nan 0.000 0.435 77 K N 0.616 121.033 120.400 0.029 0.000 2.025 77 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 77 K C 2.092 178.706 176.600 0.023 0.000 1.049 77 K CA 1.151 57.445 56.287 0.012 0.000 0.933 77 K CB -0.464 32.028 32.500 -0.013 0.000 0.714 77 K HN 0.269 nan 8.250 nan 0.000 0.438 78 I N 1.265 121.862 120.570 0.045 0.000 2.286 78 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 78 I C 2.408 178.555 176.117 0.052 0.000 1.115 78 I CA 1.131 62.468 61.300 0.061 0.000 1.392 78 I CB -0.428 37.643 38.000 0.119 0.000 1.065 78 I HN 0.050 nan 8.210 nan 0.000 0.418 79 A N 0.592 123.443 122.820 0.052 0.000 1.877 79 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 79 A C 2.186 179.784 177.584 0.024 0.000 1.186 79 A CA 1.843 53.903 52.037 0.038 0.000 0.620 79 A CB -0.638 18.386 19.000 0.039 0.000 0.822 79 A HN 0.403 nan 8.150 nan 0.000 0.443 80 E N -0.882 119.330 120.200 0.021 0.000 2.265 80 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 80 E C 1.945 178.548 176.600 0.006 0.000 0.996 80 E CA 0.998 57.405 56.400 0.011 0.000 0.832 80 E CB -0.219 29.486 29.700 0.008 0.000 0.756 80 E HN 0.655 nan 8.360 nan 0.000 0.491 81 M N 0.021 119.627 119.600 0.011 0.000 2.229 81 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 81 M C 2.092 178.391 176.300 -0.001 0.000 1.063 81 M CA 0.887 56.191 55.300 0.007 0.000 1.114 81 M CB 0.086 32.696 32.600 0.017 0.000 1.387 81 M HN 0.142 nan 8.290 nan 0.000 0.420 82 V N -2.454 117.461 119.914 0.001 0.000 3.510 82 V HA -0.068 4.052 4.120 -0.000 0.000 0.270 82 V C 1.437 177.519 176.094 -0.020 0.000 1.201 82 V CA 1.073 63.366 62.300 -0.013 0.000 1.166 82 V CB -1.045 30.776 31.823 -0.003 0.000 0.825 82 V HN 0.380 nan 8.190 nan 0.000 0.484 83 K N -0.170 120.221 120.400 -0.014 0.000 2.243 83 K HA 0.074 4.394 4.320 -0.000 0.000 0.201 83 K C 1.976 178.562 176.600 -0.023 0.000 1.051 83 K CA 1.005 57.283 56.287 -0.016 0.000 0.970 83 K CB 0.093 32.587 32.500 -0.009 0.000 0.755 83 K HN 0.426 nan 8.250 nan 0.000 0.465 84 E N 0.324 120.509 120.200 -0.024 0.000 2.162 84 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 84 E C 0.652 177.225 176.600 -0.045 0.000 0.953 84 E CA 0.531 56.914 56.400 -0.029 0.000 0.849 84 E CB 0.709 30.397 29.700 -0.021 0.000 0.810 84 E HN 0.197 nan 8.360 nan 0.000 0.470 85 S N -0.024 115.642 115.700 -0.057 0.000 2.596 85 S HA 0.516 4.986 4.470 -0.000 0.000 0.270 85 S C -2.984 171.529 174.600 -0.145 0.000 1.155 85 S CA -1.511 56.629 58.200 -0.099 0.000 0.827 85 S CB 2.312 65.466 63.200 -0.078 0.000 1.130 85 S HN -0.248 nan 8.310 nan 0.000 0.467 86 P HA 0.391 nan 4.420 nan 0.000 0.271 86 P C -0.927 176.244 177.300 -0.215 0.000 1.218 86 P CA -0.317 62.530 63.100 -0.422 0.000 0.780 86 P CB 0.654 31.727 31.700 -1.044 0.000 0.901 87 V N 2.664 122.602 119.914 0.040 0.000 2.789 87 V HA 0.322 4.442 4.120 -0.000 0.000 0.311 87 V C 0.114 176.377 176.094 0.282 0.000 1.073 87 V CA -0.822 61.588 62.300 0.183 0.000 0.921 87 V CB 2.435 34.311 31.823 0.088 0.000 1.009 87 V HN 0.244 nan 8.190 nan 0.000 0.426 88 V N 4.343 124.396 119.914 0.232 0.000 2.417 88 V HA 0.507 4.627 4.120 -0.000 0.000 0.291 88 V C -0.290 175.848 176.094 0.074 0.000 1.024 88 V CA -0.597 61.767 62.300 0.107 0.000 0.861 88 V CB 1.894 33.723 31.823 0.009 0.000 0.985 88 V HN 0.622 nan 8.190 nan 0.000 0.436 89 V N 3.557 123.502 119.914 0.052 0.000 2.370 89 V HA 0.354 4.474 4.120 -0.000 0.000 0.283 89 V C -0.312 175.799 176.094 0.029 0.000 1.023 89 V CA -0.561 61.774 62.300 0.059 0.000 0.857 89 V CB 1.768 33.630 31.823 0.065 0.000 0.985 89 V HN 0.985 nan 8.190 nan 0.000 0.443 90 D N 3.680 124.101 120.400 0.034 0.000 2.359 90 D HA 0.547 5.187 4.640 -0.000 0.000 0.230 90 D C -0.189 176.102 176.300 -0.015 0.000 1.118 90 D CA 0.265 54.266 54.000 0.002 0.000 0.844 90 D CB 1.449 42.248 40.800 -0.003 0.000 1.059 90 D HN 0.639 nan 8.370 nan 0.000 0.493 91 T N 2.223 116.746 114.554 -0.052 0.000 2.665 91 T HA 0.345 4.694 4.350 -0.000 0.000 0.303 91 T C -1.467 173.189 174.700 -0.074 0.000 1.334 91 T CA -0.568 61.472 62.100 -0.100 0.000 1.011 91 T CB 0.488 69.320 68.868 -0.059 0.000 1.573 91 T HN 0.486 nan 8.240 nan 0.000 0.492 92 H N 0.321 119.423 119.070 0.053 0.000 2.499 92 H HA 0.480 5.036 4.556 -0.000 0.000 0.340 92 H C 1.006 176.389 175.328 0.091 0.000 1.148 92 H CA -0.605 55.491 56.048 0.080 0.000 1.215 92 H CB 1.909 31.746 29.762 0.126 0.000 1.529 92 H HN 0.500 nan 8.280 nan 0.000 0.510 93 S N 1.185 117.041 115.700 0.260 0.000 2.355 93 S HA -0.080 4.390 4.470 -0.000 0.000 0.222 93 S C 0.656 175.415 174.600 0.264 0.000 1.031 93 S CA 1.539 59.901 58.200 0.270 0.000 0.993 93 S CB 0.062 63.356 63.200 0.156 0.000 0.859 93 S HN 0.835 nan 8.310 nan 0.000 0.453 94 T N -0.473 114.236 114.554 0.258 0.000 2.952 94 T HA 0.641 4.991 4.350 -0.000 0.000 0.305 94 T C -1.002 173.878 174.700 0.300 0.000 1.064 94 T CA -0.796 61.460 62.100 0.260 0.000 1.008 94 T CB 1.174 70.188 68.868 0.243 0.000 1.078 94 T HN -0.020 nan 8.240 nan 0.000 0.459 95 I N 2.576 123.269 120.570 0.205 0.000 2.342 95 I HA 0.372 4.542 4.170 -0.000 0.000 0.291 95 I C 0.568 176.663 176.117 -0.036 0.000 1.010 95 I CA -0.393 60.980 61.300 0.122 0.000 1.308 95 I CB 1.309 39.410 38.000 0.168 0.000 1.400 95 I HN 0.669 nan 8.210 nan 0.000 0.488 96 K N 5.809 126.068 120.400 -0.235 0.000 2.262 96 K HA 0.295 4.615 4.320 -0.000 0.000 0.288 96 K C 0.015 176.445 176.600 -0.283 0.000 1.090 96 K CA -0.204 55.811 56.287 -0.453 0.000 0.918 96 K CB 0.245 32.331 32.500 -0.690 0.000 1.139 96 K HN 0.830 nan 8.250 nan 0.000 0.462 97 T N 0.825 115.225 114.554 -0.257 0.000 2.938 97 T HA 0.414 4.764 4.350 -0.000 0.000 0.285 97 T C -1.915 172.673 174.700 -0.186 0.000 1.028 97 T CA -1.933 60.071 62.100 -0.159 0.000 1.005 97 T CB 1.431 70.248 68.868 -0.085 0.000 1.157 97 T HN 0.231 nan 8.240 nan 0.000 0.550 98 P HA 0.118 nan 4.420 nan 0.000 0.221 98 P C 1.085 178.321 177.300 -0.108 0.000 1.150 98 P CA 0.674 63.708 63.100 -0.110 0.000 0.800 98 P CB 0.085 31.744 31.700 -0.068 0.000 0.787 99 K N -1.006 119.339 120.400 -0.092 0.000 2.486 99 K HA 0.268 4.588 4.320 -0.000 0.000 0.194 99 K C 0.969 177.508 176.600 -0.101 0.000 1.033 99 K CA 0.571 56.816 56.287 -0.070 0.000 1.004 99 K CB -0.386 32.093 32.500 -0.036 0.000 0.798 99 K HN 0.189 nan 8.250 nan 0.000 0.495 100 G N -0.947 107.740 108.800 -0.188 0.000 2.409 100 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.421 100 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.421 100 G C -1.499 173.198 174.900 -0.338 0.000 1.259 100 G CA -0.950 43.965 45.100 -0.308 0.000 1.011 100 G HN -0.019 nan 8.290 nan 0.000 0.497 101 Y N -0.279 119.978 120.300 -0.072 0.000 2.537 101 Y HA 0.460 5.010 4.550 -0.000 0.000 0.339 101 Y C 0.938 176.826 175.900 -0.020 0.000 1.066 101 Y CA -0.028 58.027 58.100 -0.075 0.000 1.357 101 Y CB 0.909 39.332 38.460 -0.061 0.000 1.175 101 Y HN 0.608 nan 8.280 nan 0.000 0.525 102 L N 8.056 129.346 121.223 0.111 0.000 2.272 102 L HA 0.567 4.907 4.340 -0.000 0.000 0.289 102 L C -2.508 174.440 176.870 0.130 0.000 1.032 102 L CA -2.670 52.232 54.840 0.103 0.000 0.810 102 L CB 0.964 43.073 42.059 0.082 0.000 1.205 102 L HN 0.290 nan 8.230 nan 0.000 0.422 103 P HA 0.066 nan 4.420 nan 0.000 0.266 103 P C 0.567 177.925 177.300 0.095 0.000 1.215 103 P CA 0.120 63.294 63.100 0.124 0.000 0.763 103 P CB 1.000 32.749 31.700 0.081 0.000 0.806 104 G N 3.626 112.499 108.800 0.122 0.000 2.443 104 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.219 104 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.219 104 G C 0.589 175.366 174.900 -0.204 0.000 1.131 104 G CA 0.189 45.304 45.100 0.024 0.000 0.775 104 G HN 0.486 nan 8.290 nan 0.000 0.547 105 L N 1.399 122.443 121.223 -0.299 0.000 2.433 105 L HA 0.318 4.658 4.340 -0.000 0.000 0.256 105 L C -2.568 174.023 176.870 -0.465 0.000 1.063 105 L CA -1.811 52.676 54.840 -0.589 0.000 0.922 105 L CB 2.352 43.798 42.059 -1.021 0.000 1.238 105 L HN -0.121 nan 8.230 nan 0.000 0.466 106 P HA -0.020 nan 4.420 nan 0.000 0.270 106 P C 1.023 177.852 177.300 -0.785 0.000 1.223 106 P CA -0.098 62.511 63.100 -0.819 0.000 0.785 106 P CB 1.294 32.056 31.700 -1.563 0.000 0.923 107 V N 2.257 121.792 119.914 -0.633 0.000 2.453 107 V HA -0.197 3.923 4.120 -0.000 0.000 0.252 107 V C 1.250 177.233 176.094 -0.185 0.000 1.068 107 V CA 1.953 64.080 62.300 -0.287 0.000 1.070 107 V CB -1.178 30.581 31.823 -0.106 0.000 0.664 107 V HN 0.738 nan 8.190 nan 0.000 0.461 108 W N -1.217 120.098 121.300 0.023 0.000 2.699 108 W HA 0.118 4.778 4.660 -0.000 0.000 0.249 108 W C 1.670 178.203 176.519 0.024 0.000 1.280 108 W CA 0.956 58.317 57.345 0.026 0.000 1.345 108 W CB -1.146 28.335 29.460 0.034 0.000 1.128 108 W HN 0.059 nan 8.180 nan 0.000 0.642 109 V N 1.380 121.214 119.914 -0.134 0.000 2.575 109 V HA -0.119 4.001 4.120 -0.000 0.000 0.242 109 V C 2.410 178.443 176.094 -0.101 0.000 1.045 109 V CA 1.029 63.301 62.300 -0.047 0.000 1.065 109 V CB -0.598 31.105 31.823 -0.199 0.000 0.717 109 V HN 0.190 nan 8.190 nan 0.000 0.467 110 L N 0.633 121.742 121.223 -0.189 0.000 2.042 110 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 110 L C 2.443 179.279 176.870 -0.056 0.000 1.076 110 L CA 1.608 56.355 54.840 -0.154 0.000 0.749 110 L CB -0.824 41.146 42.059 -0.148 0.000 0.893 110 L HN 0.390 nan 8.230 nan 0.000 0.432 111 N N -0.252 118.441 118.700 -0.011 0.000 2.166 111 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 111 N C 1.729 177.259 175.510 0.033 0.000 1.019 111 N CA 1.146 54.211 53.050 0.024 0.000 0.856 111 N CB -0.188 38.333 38.487 0.056 0.000 0.993 111 N HN 0.424 nan 8.380 nan 0.000 0.426 112 E N 0.791 121.019 120.200 0.048 0.000 2.112 112 E HA 0.024 4.374 4.350 -0.000 0.000 0.190 112 E C 2.290 178.914 176.600 0.041 0.000 0.979 112 E CA 0.180 56.615 56.400 0.058 0.000 0.814 112 E CB -0.132 29.624 29.700 0.093 0.000 0.762 112 E HN 0.365 nan 8.360 nan 0.000 0.460 113 L N 0.778 122.013 121.223 0.019 0.000 2.005 113 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 113 L C 0.303 177.172 176.870 -0.002 0.000 1.072 113 L CA 0.594 55.437 54.840 0.004 0.000 0.744 113 L CB -0.400 41.627 42.059 -0.052 0.000 0.895 113 L HN 0.090 nan 8.230 nan 0.000 0.433 114 N N -0.627 118.064 118.700 -0.015 0.000 2.696 114 N HA -0.107 4.633 4.740 -0.000 0.000 0.256 114 N C -2.265 173.241 175.510 -0.005 0.000 1.031 114 N CA 0.412 53.458 53.050 -0.006 0.000 0.730 114 N CB -1.338 37.152 38.487 0.006 0.000 0.894 114 N HN 0.314 nan 8.380 nan 0.000 0.544 115 P HA 0.164 nan 4.420 nan 0.000 0.272 115 P C 0.207 177.512 177.300 0.007 0.000 1.230 115 P CA 0.010 63.105 63.100 -0.009 0.000 0.788 115 P CB 1.056 32.734 31.700 -0.037 0.000 0.949 116 D N 0.335 120.748 120.400 0.021 0.000 2.380 116 D HA 0.217 4.857 4.640 -0.000 0.000 0.212 116 D C 0.643 176.959 176.300 0.027 0.000 1.021 116 D CA 0.873 54.889 54.000 0.026 0.000 0.884 116 D CB 0.670 41.490 40.800 0.034 0.000 1.001 116 D HN 0.349 nan 8.370 nan 0.000 0.506 117 I N 1.437 122.024 120.570 0.028 0.000 2.656 117 I HA 0.205 4.375 4.170 -0.000 0.000 0.292 117 I C -1.175 174.953 176.117 0.018 0.000 1.144 117 I CA -0.747 60.568 61.300 0.024 0.000 1.038 117 I CB 3.098 41.113 38.000 0.025 0.000 1.244 117 I HN -0.314 nan 8.210 nan 0.000 0.420 118 I N 6.490 127.075 120.570 0.025 0.000 2.382 118 I HA 0.461 4.631 4.170 -0.000 0.000 0.286 118 I C -0.139 175.994 176.117 0.026 0.000 1.002 118 I CA -0.441 60.880 61.300 0.036 0.000 1.135 118 I CB 1.368 39.419 38.000 0.085 0.000 1.288 118 I HN 0.395 nan 8.210 nan 0.000 0.448 119 I N 6.244 126.823 120.570 0.015 0.000 2.377 119 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 119 I C -0.224 175.899 176.117 0.011 0.000 0.987 119 I CA -0.832 60.471 61.300 0.005 0.000 1.185 119 I CB 2.121 40.114 38.000 -0.012 0.000 1.341 119 I HN 0.131 nan 8.210 nan 0.000 0.455 120 V N 7.447 127.362 119.914 0.003 0.000 2.293 120 V HA 0.241 4.361 4.120 -0.000 0.000 0.275 120 V C 0.040 176.127 176.094 -0.013 0.000 1.021 120 V CA -0.621 61.676 62.300 -0.004 0.000 0.815 120 V CB 1.305 33.118 31.823 -0.016 0.000 1.025 120 V HN 0.381 nan 8.190 nan 0.000 0.448 121 V N 6.231 126.139 119.914 -0.010 0.000 2.432 121 V HA 0.550 4.670 4.120 -0.000 0.000 0.275 121 V C 0.221 176.300 176.094 -0.025 0.000 1.043 121 V CA -0.189 62.104 62.300 -0.012 0.000 0.925 121 V CB 1.157 32.978 31.823 -0.004 0.000 0.985 121 V HN 1.061 nan 8.190 nan 0.000 0.466 122 E N 2.811 122.995 120.200 -0.026 0.000 2.454 122 E HA 0.807 5.157 4.350 -0.000 0.000 0.279 122 E C -0.881 175.703 176.600 -0.027 0.000 1.029 122 E CA -0.852 55.526 56.400 -0.037 0.000 0.831 122 E CB 2.524 32.194 29.700 -0.050 0.000 1.405 122 E HN 0.467 nan 8.360 nan 0.000 0.463 123 T N -0.655 113.881 114.554 -0.030 0.000 2.653 123 T HA 0.355 4.705 4.350 -0.000 0.000 0.306 123 T C -1.156 173.530 174.700 -0.024 0.000 1.426 123 T CA -0.024 62.062 62.100 -0.022 0.000 1.008 123 T CB 0.862 69.721 68.868 -0.015 0.000 1.692 123 T HN 0.772 nan 8.240 nan 0.000 0.483 124 S N 0.032 115.721 115.700 -0.019 0.000 2.593 124 S HA 0.426 4.896 4.470 -0.000 0.000 0.269 124 S C 1.710 176.303 174.600 -0.012 0.000 1.334 124 S CA 0.283 58.474 58.200 -0.016 0.000 1.015 124 S CB 0.652 63.844 63.200 -0.014 0.000 0.912 124 S HN 1.173 nan 8.310 nan 0.000 0.541 125 G N 1.037 109.831 108.800 -0.009 0.000 2.442 125 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 125 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 125 G C 0.978 175.879 174.900 0.001 0.000 1.141 125 G CA 0.863 45.962 45.100 -0.001 0.000 0.763 125 G HN 0.781 nan 8.290 nan 0.000 0.554 126 D N 0.573 120.972 120.400 -0.001 0.000 2.097 126 D HA -0.064 4.576 4.640 -0.000 0.000 0.195 126 D C 2.476 178.776 176.300 0.000 0.000 0.989 126 D CA 0.917 54.917 54.000 -0.000 0.000 0.827 126 D CB -0.220 40.578 40.800 -0.002 0.000 0.966 126 D HN 0.447 nan 8.370 nan 0.000 0.456 127 E N 0.284 120.482 120.200 -0.002 0.000 2.038 127 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 127 E C 2.276 178.877 176.600 0.002 0.000 1.000 127 E CA 0.488 56.888 56.400 -0.001 0.000 0.803 127 E CB 0.034 29.732 29.700 -0.004 0.000 0.750 127 E HN 0.210 nan 8.360 nan 0.000 0.448 128 I N 1.124 121.694 120.570 0.000 0.000 2.069 128 I HA -0.275 3.895 4.170 -0.000 0.000 0.237 128 I C 2.680 178.802 176.117 0.009 0.000 1.053 128 I CA 1.029 62.331 61.300 0.003 0.000 1.311 128 I CB -1.235 36.764 38.000 -0.001 0.000 1.030 128 I HN 0.182 nan 8.210 nan 0.000 0.398 129 L N 0.889 122.118 121.223 0.010 0.000 2.021 129 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 129 L C 2.381 179.257 176.870 0.010 0.000 1.074 129 L CA 1.976 56.823 54.840 0.012 0.000 0.760 129 L CB -0.551 41.514 42.059 0.011 0.000 0.889 129 L HN 0.120 nan 8.230 nan 0.000 0.433 130 I N -0.672 119.903 120.570 0.008 0.000 2.252 130 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 130 I C 2.669 178.791 176.117 0.008 0.000 1.102 130 I CA 1.230 62.534 61.300 0.007 0.000 1.385 130 I CB -1.283 36.721 38.000 0.005 0.000 1.064 130 I HN 0.345 nan 8.210 nan 0.000 0.414 131 R N 0.509 121.014 120.500 0.009 0.000 2.103 131 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 131 R C 2.457 178.765 176.300 0.013 0.000 1.142 131 R CA 1.398 57.504 56.100 0.011 0.000 0.960 131 R CB -0.285 30.021 30.300 0.011 0.000 0.858 131 R HN 0.395 nan 8.270 nan 0.000 0.439 132 R N 0.312 120.821 120.500 0.014 0.000 2.070 132 R HA -0.130 4.210 4.340 -0.000 0.000 0.233 132 R C 2.344 178.652 176.300 0.013 0.000 1.137 132 R CA 1.189 57.299 56.100 0.016 0.000 0.945 132 R CB -0.662 29.649 30.300 0.019 0.000 0.845 132 R HN 0.099 nan 8.270 nan 0.000 0.430 133 L N 2.031 123.261 121.223 0.011 0.000 2.021 133 L HA -0.239 4.101 4.340 -0.000 0.000 0.215 133 L C 1.430 178.306 176.870 0.009 0.000 1.074 133 L CA 1.875 56.720 54.840 0.009 0.000 0.760 133 L CB -0.688 41.376 42.059 0.008 0.000 0.889 133 L HN 0.176 nan 8.230 nan 0.000 0.433 134 N N -0.211 118.495 118.700 0.009 0.000 2.453 134 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 134 N C 0.119 175.635 175.510 0.009 0.000 1.041 134 N CA 0.734 53.789 53.050 0.008 0.000 0.900 134 N CB -0.563 37.928 38.487 0.008 0.000 0.961 134 N HN 0.538 nan 8.380 nan 0.000 0.443 135 D N 1.057 121.464 120.400 0.011 0.000 2.339 135 D HA -0.017 4.623 4.640 -0.000 0.000 0.256 135 D C 1.162 177.468 176.300 0.010 0.000 1.214 135 D CA -0.065 53.942 54.000 0.012 0.000 0.877 135 D CB 0.873 41.682 40.800 0.015 0.000 1.111 135 D HN 0.067 nan 8.370 nan 0.000 0.478 136 E N 2.014 122.219 120.200 0.009 0.000 2.233 136 E HA -0.260 4.090 4.350 -0.000 0.000 0.199 136 E C 0.808 177.413 176.600 0.008 0.000 1.004 136 E CA 1.441 57.846 56.400 0.008 0.000 0.819 136 E CB 0.306 30.011 29.700 0.007 0.000 0.738 136 E HN 0.603 nan 8.360 nan 0.000 0.478 137 T N -0.268 114.291 114.554 0.010 0.000 2.852 137 T HA -0.037 4.313 4.350 -0.000 0.000 0.256 137 T C 1.112 175.818 174.700 0.010 0.000 1.038 137 T CA 0.435 62.541 62.100 0.010 0.000 1.141 137 T CB -0.017 68.858 68.868 0.012 0.000 0.869 137 T HN 0.001 nan 8.240 nan 0.000 0.439 138 R N 2.323 122.831 120.500 0.013 0.000 2.205 138 R HA 0.235 4.575 4.340 -0.000 0.000 0.342 138 R C -0.154 176.152 176.300 0.011 0.000 1.058 138 R CA -0.108 56.000 56.100 0.013 0.000 0.904 138 R CB 0.119 30.429 30.300 0.017 0.000 1.089 138 R HN 0.188 nan 8.270 nan 0.000 0.471 139 N N 2.827 121.532 118.700 0.008 0.000 2.067 139 N HA 0.033 4.773 4.740 -0.000 0.000 0.227 139 N C -0.131 175.382 175.510 0.005 0.000 1.348 139 N CA -0.095 52.959 53.050 0.007 0.000 0.879 139 N CB 0.857 39.348 38.487 0.006 0.000 1.109 139 N HN 0.416 nan 8.380 nan 0.000 0.501 140 R N 1.188 121.691 120.500 0.005 0.000 2.583 140 R HA 0.104 4.444 4.340 -0.000 0.000 0.282 140 R C -0.386 175.915 176.300 0.002 0.000 1.288 140 R CA 0.062 56.164 56.100 0.003 0.000 1.415 140 R CB 0.188 30.488 30.300 0.001 0.000 1.331 140 R HN -0.124 nan 8.270 nan 0.000 0.719 141 D N 0.575 120.977 120.400 0.004 0.000 2.354 141 D HA -0.064 4.576 4.640 -0.000 0.000 0.209 141 D C 0.870 177.170 176.300 -0.000 0.000 1.015 141 D CA 0.154 54.155 54.000 0.002 0.000 0.867 141 D CB 0.499 41.303 40.800 0.007 0.000 0.933 141 D HN 0.374 nan 8.370 nan 0.000 0.520 142 L N 1.339 122.563 121.223 0.002 0.000 3.839 142 L HA -0.239 4.101 4.340 -0.000 0.000 0.416 142 L C -0.306 176.565 176.870 0.003 0.000 1.195 142 L CA 0.829 55.670 54.840 0.001 0.000 0.946 142 L CB -1.264 40.793 42.059 -0.002 0.000 1.891 142 L HN 0.161 nan 8.230 nan 0.000 0.963 143 E N 0.046 120.251 120.200 0.008 0.000 2.146 143 E HA 0.430 4.780 4.350 -0.000 0.000 0.282 143 E C 0.652 177.263 176.600 0.019 0.000 0.989 143 E CA 0.111 56.519 56.400 0.014 0.000 0.799 143 E CB 0.747 30.460 29.700 0.022 0.000 1.088 143 E HN 0.395 nan 8.360 nan 0.000 0.397 144 T N 0.791 115.357 114.554 0.020 0.000 2.754 144 T HA 0.016 4.366 4.350 -0.000 0.000 0.286 144 T C 1.573 176.288 174.700 0.025 0.000 0.997 144 T CA 0.093 62.204 62.100 0.019 0.000 0.982 144 T CB 1.187 70.064 68.868 0.015 0.000 1.027 144 T HN 0.585 nan 8.240 nan 0.000 0.529 145 T N -1.202 113.363 114.554 0.019 0.000 2.788 145 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 145 T C 2.309 177.023 174.700 0.023 0.000 1.044 145 T CA 1.122 63.233 62.100 0.018 0.000 1.139 145 T CB -1.091 67.783 68.868 0.010 0.000 0.867 145 T HN 0.849 nan 8.240 nan 0.000 0.454 146 A N 1.661 124.495 122.820 0.022 0.000 1.972 146 A HA 0.250 4.570 4.320 -0.000 0.000 0.219 146 A C 2.711 180.322 177.584 0.045 0.000 1.169 146 A CA 1.669 53.722 52.037 0.026 0.000 0.635 146 A CB -1.607 17.405 19.000 0.021 0.000 0.810 146 A HN 0.647 nan 8.150 nan 0.000 0.446 147 G N 0.246 109.077 108.800 0.052 0.000 2.421 147 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 147 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 147 G C 1.518 176.492 174.900 0.124 0.000 1.171 147 G CA 1.153 46.302 45.100 0.082 0.000 0.775 147 G HN 0.483 nan 8.290 nan 0.000 0.543 148 I N 0.406 121.034 120.570 0.096 0.000 2.226 148 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 148 I C 2.667 178.829 176.117 0.075 0.000 1.100 148 I CA 1.384 62.747 61.300 0.104 0.000 1.374 148 I CB -0.188 37.842 38.000 0.049 0.000 1.057 148 I HN 0.142 nan 8.210 nan 0.000 0.413 149 E N 1.120 121.344 120.200 0.041 0.000 2.110 149 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 149 E C 1.991 178.596 176.600 0.008 0.000 0.988 149 E CA 1.443 57.849 56.400 0.010 0.000 0.804 149 E CB -0.097 29.605 29.700 0.004 0.000 0.745 149 E HN 0.469 nan 8.360 nan 0.000 0.458 150 E N -0.868 119.359 120.200 0.046 0.000 2.047 150 E HA -0.262 4.088 4.350 -0.000 0.000 0.191 150 E C 2.091 178.665 176.600 -0.043 0.000 0.987 150 E CA 1.197 57.612 56.400 0.024 0.000 0.799 150 E CB -0.322 29.441 29.700 0.105 0.000 0.752 150 E HN 0.582 nan 8.360 nan 0.000 0.449 151 H N -0.165 118.875 119.070 -0.050 0.000 2.352 151 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 151 H C 2.207 177.427 175.328 -0.180 0.000 1.097 151 H CA 1.515 57.496 56.048 -0.112 0.000 1.311 151 H CB 0.267 30.122 29.762 0.156 0.000 1.377 151 H HN 0.250 nan 8.280 nan 0.000 0.504 152 Q N 0.222 119.973 119.800 -0.083 0.000 2.079 152 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 152 Q C 2.529 178.453 176.000 -0.127 0.000 0.974 152 Q CA 1.319 57.031 55.803 -0.151 0.000 0.840 152 Q CB 0.176 28.847 28.738 -0.112 0.000 0.898 152 Q HN 0.568 nan 8.270 nan 0.000 0.430 153 I N 0.367 120.868 120.570 -0.115 0.000 2.127 153 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 153 I C 2.155 178.174 176.117 -0.164 0.000 1.075 153 I CA 0.960 62.188 61.300 -0.120 0.000 1.334 153 I CB -0.184 37.754 38.000 -0.103 0.000 1.040 153 I HN 0.308 nan 8.210 nan 0.000 0.405 154 M N -0.081 119.366 119.600 -0.256 0.000 2.358 154 M HA -0.168 4.312 4.480 -0.000 0.000 0.264 154 M C 1.794 177.972 176.300 -0.204 0.000 1.064 154 M CA 1.552 56.667 55.300 -0.307 0.000 1.093 154 M CB -1.681 30.524 32.600 -0.659 0.000 1.401 154 M HN 0.352 nan 8.290 nan 0.000 0.440 155 N N -0.143 118.466 118.700 -0.150 0.000 2.171 155 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 155 N C 1.798 177.239 175.510 -0.115 0.000 1.021 155 N CA 0.721 53.713 53.050 -0.097 0.000 0.854 155 N CB 0.092 38.516 38.487 -0.105 0.000 0.994 155 N HN 0.345 nan 8.380 nan 0.000 0.426 156 R N 1.050 121.481 120.500 -0.116 0.000 2.080 156 R HA -0.088 4.252 4.340 -0.000 0.000 0.236 156 R C 2.413 178.629 176.300 -0.139 0.000 1.137 156 R CA 1.381 57.417 56.100 -0.107 0.000 0.943 156 R CB -0.417 29.829 30.300 -0.089 0.000 0.846 156 R HN 0.190 nan 8.270 nan 0.000 0.431 157 A N 1.392 124.123 122.820 -0.149 0.000 1.859 157 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 157 A C 2.419 179.854 177.584 -0.249 0.000 1.198 157 A CA 2.154 54.092 52.037 -0.165 0.000 0.629 157 A CB -1.023 17.889 19.000 -0.148 0.000 0.830 157 A HN 0.453 nan 8.150 nan 0.000 0.446 158 A N -0.445 122.190 122.820 -0.308 0.000 1.883 158 A HA 0.122 4.442 4.320 -0.000 0.000 0.217 158 A C 2.549 179.546 177.584 -0.979 0.000 1.186 158 A CA 2.443 54.135 52.037 -0.575 0.000 0.624 158 A CB -1.157 17.591 19.000 -0.421 0.000 0.822 158 A HN 1.240 nan 8.150 nan 0.000 0.444 159 A N -1.284 121.226 122.820 -0.516 0.000 1.940 159 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 159 A C 2.169 179.627 177.584 -0.209 0.000 1.176 159 A CA 2.329 54.214 52.037 -0.253 0.000 0.631 159 A CB -0.468 18.507 19.000 -0.042 0.000 0.814 159 A HN 0.534 nan 8.150 nan 0.000 0.446 160 M N -0.281 119.193 119.600 -0.210 0.000 2.175 160 M HA -0.064 4.416 4.480 -0.000 0.000 0.264 160 M C 2.008 178.222 176.300 -0.143 0.000 1.063 160 M CA 2.252 57.474 55.300 -0.131 0.000 1.119 160 M CB -0.910 31.624 32.600 -0.110 0.000 1.377 160 M HN 0.363 nan 8.290 nan 0.000 0.415 161 T N -0.208 114.196 114.554 -0.251 0.000 2.746 161 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 161 T C 1.441 176.087 174.700 -0.090 0.000 1.039 161 T CA 1.645 63.627 62.100 -0.196 0.000 1.142 161 T CB -0.501 68.210 68.868 -0.261 0.000 0.866 161 T HN 0.339 nan 8.240 nan 0.000 0.444 162 Y N 1.550 121.814 120.300 -0.061 0.000 2.165 162 Y HA 0.008 4.558 4.550 -0.000 0.000 0.286 162 Y C 2.785 178.655 175.900 -0.049 0.000 1.155 162 Y CA 0.304 58.364 58.100 -0.067 0.000 1.164 162 Y CB -1.445 36.969 38.460 -0.076 0.000 0.978 162 Y HN 0.259 nan 8.280 nan 0.000 0.513 163 G N -0.258 108.603 108.800 0.102 0.000 2.418 163 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 163 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 163 G C 1.825 176.741 174.900 0.027 0.000 1.158 163 G CA 1.443 46.574 45.100 0.050 0.000 0.771 163 G HN 0.314 nan 8.290 nan 0.000 0.545 164 V N 0.803 120.722 119.914 0.009 0.000 2.407 164 V HA -0.093 4.027 4.120 -0.000 0.000 0.248 164 V C 2.833 178.935 176.094 0.012 0.000 1.055 164 V CA 1.351 63.652 62.300 0.002 0.000 1.049 164 V CB -0.339 31.475 31.823 -0.015 0.000 0.662 164 V HN 0.327 nan 8.190 nan 0.000 0.455 165 L N -0.688 120.550 121.223 0.026 0.000 2.209 165 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 165 L C 2.453 179.338 176.870 0.025 0.000 1.094 165 L CA 1.768 56.624 54.840 0.027 0.000 0.790 165 L CB -0.372 41.710 42.059 0.038 0.000 0.932 165 L HN 0.346 nan 8.230 nan 0.000 0.447 166 T N -1.856 112.715 114.554 0.030 0.000 3.001 166 T HA 0.208 4.558 4.350 -0.000 0.000 0.251 166 T C 1.283 175.993 174.700 0.017 0.000 1.040 166 T CA 0.709 62.819 62.100 0.018 0.000 0.985 166 T CB 0.295 69.169 68.868 0.009 0.000 1.011 166 T HN 0.514 nan 8.240 nan 0.000 0.509 167 G N 1.207 110.019 108.800 0.020 0.000 2.176 167 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.253 167 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.253 167 G C 0.365 175.275 174.900 0.017 0.000 0.979 167 G CA 0.176 45.285 45.100 0.016 0.000 0.641 167 G HN 1.013 nan 8.290 nan 0.000 0.530 168 A N 0.361 123.195 122.820 0.022 0.000 2.406 168 A HA 0.660 4.980 4.320 -0.000 0.000 0.243 168 A C 1.049 178.647 177.584 0.023 0.000 1.082 168 A CA 1.275 53.327 52.037 0.023 0.000 0.786 168 A CB 0.168 19.184 19.000 0.027 0.000 1.029 168 A HN 1.842 nan 8.150 nan 0.000 0.495 169 T N -1.183 113.384 114.554 0.021 0.000 2.922 169 T HA 0.547 4.897 4.350 -0.000 0.000 0.285 169 T C -0.405 174.305 174.700 0.018 0.000 1.005 169 T CA -0.658 61.452 62.100 0.016 0.000 1.061 169 T CB 1.072 69.947 68.868 0.013 0.000 1.007 169 T HN 0.618 nan 8.240 nan 0.000 0.502 170 V N 2.851 122.771 119.914 0.011 0.000 2.326 170 V HA 0.494 4.614 4.120 -0.000 0.000 0.281 170 V C -0.017 176.078 176.094 0.001 0.000 1.015 170 V CA -0.884 61.421 62.300 0.009 0.000 0.823 170 V CB 0.891 32.714 31.823 0.001 0.000 1.009 170 V HN 0.953 nan 8.190 nan 0.000 0.436 171 K N 5.697 126.098 120.400 0.002 0.000 2.263 171 K HA 0.595 4.915 4.320 -0.000 0.000 0.272 171 K C -0.816 175.780 176.600 -0.006 0.000 1.033 171 K CA -0.226 56.060 56.287 -0.002 0.000 0.884 171 K CB 0.774 33.273 32.500 -0.002 0.000 1.107 171 K HN 0.616 nan 8.250 nan 0.000 0.460 172 I N 5.987 126.551 120.570 -0.010 0.000 2.353 172 I HA 0.377 4.547 4.170 -0.000 0.000 0.293 172 I C -0.116 175.995 176.117 -0.011 0.000 0.992 172 I CA -0.701 60.590 61.300 -0.014 0.000 1.268 172 I CB 0.965 38.952 38.000 -0.021 0.000 1.387 172 I HN 0.459 nan 8.210 nan 0.000 0.478 173 I N 5.479 126.043 120.570 -0.010 0.000 2.499 173 I HA 0.215 4.385 4.170 -0.000 0.000 0.288 173 I C -0.573 175.541 176.117 -0.005 0.000 1.048 173 I CA -0.840 60.457 61.300 -0.004 0.000 1.062 173 I CB 1.996 39.995 38.000 -0.001 0.000 1.238 173 I HN 0.460 nan 8.210 nan 0.000 0.426 174 Q N 4.395 124.193 119.800 -0.002 0.000 2.279 174 Q HA 0.219 4.559 4.340 -0.000 0.000 0.256 174 Q C -0.570 175.433 176.000 0.006 0.000 0.937 174 Q CA -0.180 55.620 55.803 -0.006 0.000 0.933 174 Q CB 1.466 30.195 28.738 -0.014 0.000 1.189 174 Q HN 0.406 nan 8.270 nan 0.000 0.417 175 N N 2.685 121.387 118.700 0.003 0.000 2.898 175 N HA 0.119 4.859 4.740 -0.000 0.000 0.245 175 N C -1.131 174.384 175.510 0.009 0.000 1.185 175 N CA -0.162 52.897 53.050 0.014 0.000 0.879 175 N CB 0.420 38.913 38.487 0.011 0.000 1.157 175 N HN 0.212 nan 8.380 nan 0.000 0.503 176 K N 1.059 121.464 120.400 0.008 0.000 2.118 176 K HA 0.260 4.580 4.320 -0.000 0.000 0.264 176 K C -0.026 176.580 176.600 0.010 0.000 1.000 176 K CA -0.622 55.665 56.287 0.000 0.000 0.929 176 K CB 0.939 33.429 32.500 -0.017 0.000 1.021 176 K HN 0.513 nan 8.250 nan 0.000 0.463 177 N N 2.396 121.099 118.700 0.006 0.000 2.292 177 N HA -0.124 4.616 4.740 -0.000 0.000 0.242 177 N C -0.133 175.387 175.510 0.016 0.000 1.243 177 N CA 0.125 53.182 53.050 0.011 0.000 0.851 177 N CB 0.141 38.631 38.487 0.006 0.000 1.093 177 N HN 0.605 nan 8.380 nan 0.000 0.450 178 N N -0.058 118.658 118.700 0.026 0.000 2.857 178 N HA -0.224 4.516 4.740 -0.000 0.000 0.242 178 N C -0.434 175.116 175.510 0.068 0.000 0.983 178 N CA 1.115 54.187 53.050 0.037 0.000 0.934 178 N CB -0.760 37.741 38.487 0.023 0.000 1.115 178 N HN 0.524 nan 8.380 nan 0.000 0.593 179 L N 0.593 121.862 121.223 0.076 0.000 3.209 179 L HA 0.261 4.601 4.340 -0.000 0.000 0.279 179 L C 1.663 178.642 176.870 0.180 0.000 1.301 179 L CA -0.310 54.627 54.840 0.162 0.000 1.004 179 L CB 0.295 42.381 42.059 0.044 0.000 1.402 179 L HN -0.017 nan 8.230 nan 0.000 0.577 180 L N 0.286 121.573 121.223 0.108 0.000 2.013 180 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 180 L C 1.870 178.779 176.870 0.065 0.000 1.073 180 L CA 2.115 56.997 54.840 0.070 0.000 0.753 180 L CB -0.241 41.841 42.059 0.039 0.000 0.890 180 L HN 0.283 nan 8.230 nan 0.000 0.432 181 D N -1.329 119.098 120.400 0.044 0.000 2.182 181 D HA -0.231 4.409 4.640 -0.000 0.000 0.201 181 D C 2.050 178.289 176.300 -0.102 0.000 0.986 181 D CA 1.652 55.617 54.000 -0.058 0.000 0.847 181 D CB -0.295 40.418 40.800 -0.145 0.000 0.942 181 D HN 0.492 nan 8.370 nan 0.000 0.467 182 Y N 0.912 121.208 120.300 -0.008 0.000 2.314 182 Y HA -0.004 4.546 4.550 -0.000 0.000 0.293 182 Y C 2.454 178.347 175.900 -0.011 0.000 1.129 182 Y CA 0.854 58.949 58.100 -0.009 0.000 1.201 182 Y CB -0.428 38.027 38.460 -0.008 0.000 0.999 182 Y HN -0.069 nan 8.280 nan 0.000 0.541 183 A N -0.320 122.582 122.820 0.137 0.000 1.873 183 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 183 A C 2.370 179.970 177.584 0.026 0.000 1.186 183 A CA 1.880 53.957 52.037 0.067 0.000 0.616 183 A CB -1.197 17.832 19.000 0.049 0.000 0.823 183 A HN 0.215 nan 8.150 nan 0.000 0.442 184 V N 0.421 120.341 119.914 0.009 0.000 2.332 184 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 184 V C 2.650 178.728 176.094 -0.027 0.000 1.055 184 V CA 2.536 64.826 62.300 -0.016 0.000 1.038 184 V CB -0.760 31.048 31.823 -0.025 0.000 0.651 184 V HN 0.764 nan 8.190 nan 0.000 0.450 185 E N 1.004 121.183 120.200 -0.035 0.000 2.023 185 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 185 E C 2.120 178.711 176.600 -0.016 0.000 1.003 185 E CA 2.058 58.434 56.400 -0.041 0.000 0.809 185 E CB -0.492 29.163 29.700 -0.074 0.000 0.755 185 E HN 0.633 nan 8.360 nan 0.000 0.449 186 E N -0.412 119.792 120.200 0.007 0.000 2.147 186 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 186 E C 2.070 178.666 176.600 -0.007 0.000 1.005 186 E CA 1.245 57.652 56.400 0.011 0.000 0.810 186 E CB -0.290 29.426 29.700 0.027 0.000 0.736 186 E HN 0.224 nan 8.360 nan 0.000 0.460 187 L N 0.922 122.135 121.223 -0.018 0.000 2.056 187 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 187 L C 2.058 178.896 176.870 -0.053 0.000 1.078 187 L CA 1.440 56.256 54.840 -0.040 0.000 0.749 187 L CB -0.227 41.803 42.059 -0.049 0.000 0.901 187 L HN 0.104 nan 8.230 nan 0.000 0.433 188 I N -0.773 119.772 120.570 -0.042 0.000 2.361 188 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 188 I C 2.534 178.641 176.117 -0.016 0.000 1.133 188 I CA 1.270 62.548 61.300 -0.036 0.000 1.413 188 I CB -0.586 37.399 38.000 -0.026 0.000 1.073 188 I HN 0.441 nan 8.210 nan 0.000 0.424 189 S N 0.942 116.635 115.700 -0.011 0.000 2.383 189 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 189 S C 2.002 176.606 174.600 0.006 0.000 1.026 189 S CA 1.117 59.318 58.200 0.001 0.000 0.981 189 S CB -0.882 62.320 63.200 0.003 0.000 0.818 189 S HN 0.419 nan 8.310 nan 0.000 0.472 190 V N -0.696 119.216 119.914 -0.004 0.000 2.951 190 V HA 0.300 4.420 4.120 -0.000 0.000 0.255 190 V C 2.046 178.147 176.094 0.012 0.000 1.088 190 V CA 0.759 63.061 62.300 0.003 0.000 1.109 190 V CB -0.836 30.983 31.823 -0.007 0.000 0.724 190 V HN 0.487 nan 8.190 nan 0.000 0.471 191 L N 0.594 121.809 121.223 -0.013 0.000 2.249 191 L HA 0.175 4.515 4.340 -0.000 0.000 0.207 191 L C 2.031 179.012 176.870 0.186 0.000 1.090 191 L CA 0.648 55.487 54.840 -0.002 0.000 0.802 191 L CB -0.258 41.641 42.059 -0.267 0.000 0.947 191 L HN 0.478 nan 8.230 nan 0.000 0.453 192 R N 0.000 120.570 120.500 0.116 0.000 2.786 192 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 192 R CA 0.000 56.175 56.100 0.125 0.000 0.921 192 R CB 0.000 30.343 30.300 0.072 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535