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 3kiy_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII A 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.559 177.584 -0.041 0.000 1.274 2 A CA 0.000 52.013 52.037 -0.039 0.000 0.836 2 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 3 V N 1.156 121.032 119.914 -0.063 0.000 3.411 3 V HA -0.159 3.961 4.120 -0.001 0.000 0.484 3 V C -0.029 176.043 176.094 -0.038 0.000 0.682 3 V CA 1.112 63.384 62.300 -0.047 0.000 2.023 3 V CB -1.621 30.191 31.823 -0.018 0.000 2.468 3 V HN 0.735 nan 8.190 nan 0.000 0.502 4 K N 3.658 124.029 120.400 -0.048 0.000 2.202 4 K HA 0.676 4.996 4.320 -0.001 0.000 0.264 4 K C -0.034 176.530 176.600 -0.059 0.000 1.010 4 K CA -0.507 55.718 56.287 -0.102 0.000 0.940 4 K CB 1.208 33.601 32.500 -0.179 0.000 0.983 4 K HN 0.633 nan 8.250 nan 0.000 0.475 5 K N 1.189 121.508 120.400 -0.135 0.000 2.395 5 K HA 0.496 4.816 4.320 -0.001 0.000 0.247 5 K C -1.416 175.112 176.600 -0.121 0.000 0.973 5 K CA -0.742 55.558 56.287 0.023 0.000 0.828 5 K CB 0.921 33.443 32.500 0.035 0.000 1.272 5 K HN 0.258 nan 8.250 nan 0.000 0.439 6 F N 1.277 121.241 119.950 0.023 0.000 2.532 6 F HA 0.444 4.970 4.527 -0.001 0.000 0.321 6 F C 0.283 176.098 175.800 0.026 0.000 1.089 6 F CA -0.937 57.096 58.000 0.054 0.000 0.926 6 F CB 1.462 40.467 39.000 0.009 0.000 1.168 6 F HN 0.247 nan 8.300 nan 0.000 0.459 7 K N 2.793 123.373 120.400 0.300 0.000 2.286 7 K HA 0.130 4.450 4.320 -0.001 0.000 0.256 7 K C -2.219 174.446 176.600 0.109 0.000 0.999 7 K CA -1.219 55.191 56.287 0.206 0.000 0.908 7 K CB 0.171 32.827 32.500 0.260 0.000 0.981 7 K HN 0.279 nan 8.250 nan 0.000 0.500 8 P HA 0.041 nan 4.420 nan 0.000 0.225 8 P C -1.033 176.232 177.300 -0.059 0.000 1.830 8 P CA -0.094 62.927 63.100 -0.132 0.000 1.051 8 P CB -0.555 31.050 31.700 -0.158 0.000 1.929 9 Y N -0.279 120.009 120.300 -0.020 0.000 2.645 9 Y HA 0.610 5.160 4.550 -0.000 0.000 0.307 9 Y C 0.123 176.009 175.900 -0.023 0.000 1.151 9 Y CA -0.995 57.099 58.100 -0.011 0.000 1.291 9 Y CB -0.141 38.328 38.460 0.016 0.000 1.135 9 Y HN 0.141 nan 8.280 nan 0.000 0.523 10 T N 1.120 115.564 114.554 -0.184 0.000 3.542 10 T HA 0.146 4.496 4.350 -0.001 0.000 0.433 10 T C -3.184 171.374 174.700 -0.237 0.000 1.572 10 T CA -1.046 60.955 62.100 -0.165 0.000 1.107 10 T CB 1.005 69.767 68.868 -0.176 0.000 1.511 10 T HN 0.052 nan 8.240 nan 0.000 0.456 11 P HA 0.192 nan 4.420 nan 0.000 0.291 11 P C 0.659 177.837 177.300 -0.203 0.000 1.287 11 P CA 1.246 64.230 63.100 -0.193 0.000 0.767 11 P CB 0.041 31.677 31.700 -0.107 0.000 1.290 12 S N -3.301 112.307 115.700 -0.153 0.000 3.179 12 S HA -0.269 4.200 4.470 -0.001 0.000 0.318 12 S C 0.857 175.326 174.600 -0.217 0.000 1.261 12 S CA 1.705 59.828 58.200 -0.129 0.000 1.003 12 S CB -2.171 60.956 63.200 -0.121 0.000 1.094 12 S HN 0.794 nan 8.310 nan 0.000 0.661 13 R N -0.260 120.055 120.500 -0.308 0.000 2.478 13 R HA 0.310 4.650 4.340 -0.001 0.000 0.377 13 R C 1.560 177.624 176.300 -0.394 0.000 0.853 13 R CA 0.180 56.036 56.100 -0.407 0.000 1.113 13 R CB 0.286 30.257 30.300 -0.548 0.000 1.725 13 R HN 0.477 nan 8.270 nan 0.000 0.524 14 R N -0.349 119.864 120.500 -0.478 0.000 2.112 14 R HA 0.072 4.412 4.340 -0.001 0.000 0.216 14 R C 0.499 176.469 176.300 -0.550 0.000 1.080 14 R CA 1.337 57.078 56.100 -0.599 0.000 0.996 14 R CB 0.048 29.782 30.300 -0.943 0.000 0.902 14 R HN 0.157 nan 8.270 nan 0.000 0.449 15 F N 0.257 120.171 119.950 -0.059 0.000 2.678 15 F HA 0.246 4.773 4.527 -0.001 0.000 0.291 15 F C 1.210 176.994 175.800 -0.028 0.000 1.123 15 F CA -0.661 57.319 58.000 -0.034 0.000 1.395 15 F CB -0.015 38.958 39.000 -0.046 0.000 1.121 15 F HN -0.053 nan 8.300 nan 0.000 0.592 16 M N 2.505 122.133 119.600 0.047 0.000 2.240 16 M HA 0.034 4.514 4.480 -0.001 0.000 0.346 16 M C 0.041 176.401 176.300 0.101 0.000 1.236 16 M CA 0.832 56.118 55.300 -0.023 0.000 0.986 16 M CB 0.361 32.815 32.600 -0.242 0.000 1.786 16 M HN 0.240 nan 8.290 nan 0.000 0.457 17 T N 2.680 117.316 114.554 0.138 0.000 2.916 17 T HA 0.745 5.094 4.350 -0.001 0.000 0.305 17 T C -0.969 173.868 174.700 0.228 0.000 1.119 17 T CA -0.995 61.250 62.100 0.241 0.000 1.008 17 T CB 1.688 70.637 68.868 0.135 0.000 1.129 17 T HN 0.530 nan 8.240 nan 0.000 0.480 18 V N 1.596 121.673 119.914 0.272 0.000 2.823 18 V HA 0.824 4.944 4.120 -0.001 0.000 0.312 18 V C 0.770 176.858 176.094 -0.009 0.000 1.072 18 V CA -1.048 61.370 62.300 0.195 0.000 0.937 18 V CB 1.822 33.861 31.823 0.361 0.000 1.013 18 V HN 1.395 nan 8.190 nan 0.000 0.430 19 A N 1.733 124.456 122.820 -0.161 0.000 2.483 19 A HA 0.294 4.613 4.320 -0.001 0.000 0.238 19 A C 0.126 177.298 177.584 -0.688 0.000 1.070 19 A CA 0.144 51.946 52.037 -0.392 0.000 0.770 19 A CB -0.146 18.605 19.000 -0.416 0.000 1.008 19 A HN 1.004 nan 8.150 nan 0.000 0.497 20 D N 1.357 121.506 120.400 -0.417 0.000 2.422 20 D HA 0.334 4.974 4.640 -0.001 0.000 0.227 20 D C -0.802 175.334 176.300 -0.273 0.000 1.190 20 D CA -0.186 53.639 54.000 -0.291 0.000 0.905 20 D CB -0.459 40.268 40.800 -0.122 0.000 1.034 20 D HN 0.299 nan 8.370 nan 0.000 0.507 21 F N 2.880 122.865 119.950 0.058 0.000 2.662 21 F HA 0.118 4.644 4.527 -0.001 0.000 0.365 21 F C 1.852 177.673 175.800 0.036 0.000 1.222 21 F CA -0.351 57.686 58.000 0.061 0.000 1.315 21 F CB -0.294 38.741 39.000 0.059 0.000 1.711 21 F HN 0.379 nan 8.300 nan 0.000 0.651 22 S N -1.110 114.664 115.700 0.124 0.000 2.452 22 S HA -0.037 4.433 4.470 -0.001 0.000 0.225 22 S C 1.796 176.442 174.600 0.077 0.000 1.057 22 S CA -0.002 58.249 58.200 0.085 0.000 0.949 22 S CB -0.066 63.157 63.200 0.040 0.000 0.836 22 S HN 0.323 nan 8.310 nan 0.000 0.518 23 E N 2.620 122.861 120.200 0.068 0.000 2.058 23 E HA -0.116 4.234 4.350 -0.001 0.000 0.194 23 E C 2.349 178.990 176.600 0.068 0.000 0.997 23 E CA 1.367 57.799 56.400 0.054 0.000 0.801 23 E CB -0.698 29.024 29.700 0.037 0.000 0.746 23 E HN 0.677 nan 8.360 nan 0.000 0.450 24 I N 0.710 121.347 120.570 0.112 0.000 2.053 24 I HA -0.217 3.952 4.170 -0.001 0.000 0.236 24 I C 0.690 176.851 176.117 0.072 0.000 1.038 24 I CA 1.231 62.595 61.300 0.107 0.000 1.304 24 I CB -2.135 35.971 38.000 0.177 0.000 1.023 24 I HN -0.044 nan 8.210 nan 0.000 0.395 25 T N 1.789 116.389 114.554 0.076 0.000 1.457 25 T HA -0.223 4.126 4.350 -0.001 0.000 0.639 25 T C 0.347 175.067 174.700 0.033 0.000 0.980 25 T CA 1.688 63.817 62.100 0.048 0.000 3.287 25 T CB -0.496 68.398 68.868 0.045 0.000 1.897 25 T HN 0.644 nan 8.240 nan 0.000 0.385 26 K N 0.446 120.860 120.400 0.023 0.000 4.387 26 K HA -0.025 4.295 4.320 -0.001 0.000 0.290 26 K C 0.026 176.640 176.600 0.023 0.000 0.936 26 K CA 1.689 57.987 56.287 0.019 0.000 0.890 26 K CB -1.505 31.004 32.500 0.015 0.000 1.617 26 K HN 1.208 nan 8.250 nan 0.000 0.437 27 T N -1.027 113.540 114.554 0.023 0.000 1.959 27 T HA 0.039 4.388 4.350 -0.001 0.000 0.656 27 T C 0.009 174.725 174.700 0.026 0.000 0.981 27 T CA 0.366 62.484 62.100 0.030 0.000 3.169 27 T CB -0.160 68.737 68.868 0.048 0.000 1.986 27 T HN 0.429 nan 8.240 nan 0.000 0.414 28 E N 2.946 123.152 120.200 0.010 0.000 2.564 28 E HA 0.274 4.623 4.350 -0.001 0.000 0.203 28 E C -2.267 174.333 176.600 0.001 0.000 0.867 28 E CA -0.055 56.335 56.400 -0.015 0.000 1.250 28 E CB -0.146 29.513 29.700 -0.069 0.000 1.215 28 E HN 0.551 nan 8.360 nan 0.000 0.566 29 P HA 0.081 nan 4.420 nan 0.000 0.276 29 P C -0.186 177.146 177.300 0.053 0.000 1.253 29 P CA 0.177 63.288 63.100 0.018 0.000 0.766 29 P CB 0.944 32.650 31.700 0.009 0.000 0.845 30 E N 2.270 122.510 120.200 0.067 0.000 2.521 30 E HA -0.088 4.262 4.350 -0.001 0.000 0.265 30 E C 0.219 176.897 176.600 0.128 0.000 1.291 30 E CA 0.267 56.743 56.400 0.126 0.000 1.092 30 E CB 0.191 29.953 29.700 0.102 0.000 0.992 30 E HN 0.286 nan 8.360 nan 0.000 0.492 31 K N 0.888 121.395 120.400 0.178 0.000 2.183 31 K HA 0.048 4.368 4.320 -0.001 0.000 0.272 31 K C 0.733 177.339 176.600 0.010 0.000 1.113 31 K CA 0.153 56.462 56.287 0.036 0.000 0.949 31 K CB -0.079 32.324 32.500 -0.162 0.000 1.365 31 K HN 0.346 nan 8.250 nan 0.000 0.420 32 S N 3.842 119.550 115.700 0.013 0.000 2.504 32 S HA -0.166 4.304 4.470 -0.001 0.000 0.257 32 S C 1.249 175.841 174.600 -0.013 0.000 0.986 32 S CA 1.324 59.528 58.200 0.005 0.000 0.965 32 S CB -0.208 62.995 63.200 0.004 0.000 0.744 32 S HN 0.721 nan 8.310 nan 0.000 0.523 33 L N 0.459 121.660 121.223 -0.036 0.000 2.194 33 L HA 0.060 4.400 4.340 -0.001 0.000 0.197 33 L C 2.287 179.121 176.870 -0.060 0.000 1.106 33 L CA 1.275 56.084 54.840 -0.051 0.000 0.785 33 L CB -0.499 41.518 42.059 -0.071 0.000 0.960 33 L HN 0.342 nan 8.230 nan 0.000 0.465 34 V N -1.547 118.305 119.914 -0.104 0.000 2.221 34 V HA -0.192 3.928 4.120 -0.001 0.000 0.240 34 V C 2.613 178.680 176.094 -0.045 0.000 1.041 34 V CA 1.650 63.887 62.300 -0.106 0.000 0.991 34 V CB -1.364 30.325 31.823 -0.223 0.000 0.634 34 V HN 0.454 nan 8.190 nan 0.000 0.450 35 K N 2.271 122.669 120.400 -0.002 0.000 2.052 35 K HA -0.169 4.151 4.320 -0.001 0.000 0.215 35 K C -0.780 175.821 176.600 0.001 0.000 1.053 35 K CA 2.600 58.889 56.287 0.004 0.000 0.934 35 K CB -2.380 30.173 32.500 0.088 0.000 0.717 35 K HN 0.566 nan 8.250 nan 0.000 0.450 36 P HA -0.192 nan 4.420 nan 0.000 0.052 36 P C -0.491 176.834 177.300 0.042 0.000 0.716 36 P CA 0.821 63.936 63.100 0.026 0.000 0.981 36 P CB -0.931 30.777 31.700 0.014 0.000 1.762 37 L N 0.348 121.610 121.223 0.065 0.000 2.342 37 L HA 0.285 4.624 4.340 -0.001 0.000 0.276 37 L C 0.952 177.900 176.870 0.130 0.000 0.997 37 L CA -1.026 53.881 54.840 0.112 0.000 0.838 37 L CB 1.889 44.064 42.059 0.194 0.000 1.224 37 L HN -0.031 nan 8.230 nan 0.000 0.416 38 K N 5.607 126.062 120.400 0.091 0.000 2.402 38 K HA -0.016 4.304 4.320 -0.001 0.000 0.279 38 K C -0.231 176.425 176.600 0.093 0.000 1.082 38 K CA 0.107 56.441 56.287 0.079 0.000 1.080 38 K CB 0.493 33.024 32.500 0.053 0.000 0.899 38 K HN 0.479 nan 8.250 nan 0.000 0.469 39 K N 3.739 124.204 120.400 0.109 0.000 2.205 39 K HA 0.101 4.421 4.320 -0.001 0.000 0.279 39 K C -0.961 175.667 176.600 0.047 0.000 1.027 39 K CA -0.428 55.913 56.287 0.089 0.000 0.932 39 K CB 0.948 33.527 32.500 0.131 0.000 1.032 39 K HN 0.516 nan 8.250 nan 0.000 0.466 40 T N 2.608 117.172 114.554 0.015 0.000 2.749 40 T HA 0.295 4.645 4.350 -0.001 0.000 0.295 40 T C 0.160 174.869 174.700 0.015 0.000 0.936 40 T CA -0.648 61.460 62.100 0.014 0.000 1.060 40 T CB 1.312 70.180 68.868 0.001 0.000 0.904 40 T HN 0.696 nan 8.240 nan 0.000 0.500 41 G N 0.893 109.709 108.800 0.026 0.000 2.389 41 G HA2 0.686 4.645 3.960 -0.001 0.000 0.328 41 G HA3 0.686 4.645 3.960 -0.001 0.000 0.328 41 G C -0.178 174.737 174.900 0.025 0.000 1.133 41 G CA -0.840 44.279 45.100 0.031 0.000 0.891 41 G HN 1.016 nan 8.290 nan 0.000 0.485 42 G N 0.951 109.766 108.800 0.026 0.000 2.046 42 G HA2 0.380 4.339 3.960 -0.001 0.000 0.245 42 G HA3 0.380 4.339 3.960 -0.001 0.000 0.245 42 G C 0.057 174.968 174.900 0.019 0.000 1.723 42 G CA -0.724 44.388 45.100 0.020 0.000 0.909 42 G HN 0.894 nan 8.290 nan 0.000 0.737 43 R N 0.895 121.408 120.500 0.021 0.000 2.340 43 R HA 0.258 4.598 4.340 -0.001 0.000 0.215 43 R C 0.612 176.916 176.300 0.007 0.000 1.017 43 R CA -0.053 56.059 56.100 0.019 0.000 1.111 43 R CB -0.498 29.817 30.300 0.024 0.000 1.049 43 R HN 0.666 nan 8.270 nan 0.000 0.490 44 N N -1.255 117.447 118.700 0.003 0.000 3.227 44 N HA 0.034 4.774 4.740 -0.001 0.000 0.241 44 N C -1.157 174.350 175.510 -0.005 0.000 1.480 44 N CA -0.757 52.290 53.050 -0.004 0.000 0.886 44 N CB 0.102 38.584 38.487 -0.007 0.000 1.406 44 N HN 0.100 nan 8.380 nan 0.000 0.514 45 N N -0.217 118.477 118.700 -0.010 0.000 2.307 45 N HA 0.084 4.823 4.740 -0.001 0.000 0.278 45 N C -0.561 174.945 175.510 -0.007 0.000 1.313 45 N CA 0.045 53.089 53.050 -0.010 0.000 0.938 45 N CB -0.265 38.213 38.487 -0.015 0.000 1.057 45 N HN 0.529 nan 8.380 nan 0.000 0.479 46 Q N -0.251 119.545 119.800 -0.008 0.000 2.409 46 Q HA 0.403 4.742 4.340 -0.001 0.000 0.240 46 Q C 0.664 176.661 176.000 -0.005 0.000 1.226 46 Q CA 0.718 56.518 55.803 -0.006 0.000 0.895 46 Q CB -0.122 28.613 28.738 -0.006 0.000 1.491 46 Q HN 0.874 nan 8.270 nan 0.000 0.509 47 G N 1.286 110.085 108.800 -0.003 0.000 3.050 47 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.234 47 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.234 47 G C -0.676 174.222 174.900 -0.003 0.000 1.521 47 G CA -0.822 44.277 45.100 -0.002 0.000 1.090 47 G HN 0.474 nan 8.290 nan 0.000 0.556 48 R N 1.146 121.644 120.500 -0.003 0.000 2.756 48 R HA 0.322 4.661 4.340 -0.001 0.000 0.264 48 R C 0.755 177.051 176.300 -0.007 0.000 1.026 48 R CA 0.039 56.137 56.100 -0.003 0.000 1.121 48 R CB -0.206 30.095 30.300 0.000 0.000 0.999 48 R HN 0.988 nan 8.270 nan 0.000 0.449 49 I N 1.021 121.585 120.570 -0.009 0.000 2.496 49 I HA -0.033 4.137 4.170 -0.001 0.000 0.285 49 I C 0.923 177.032 176.117 -0.013 0.000 1.080 49 I CA 0.240 61.530 61.300 -0.017 0.000 1.404 49 I CB 1.019 38.998 38.000 -0.035 0.000 1.403 49 I HN 0.788 nan 8.210 nan 0.000 0.539 50 T N 3.258 117.803 114.554 -0.015 0.000 3.010 50 T HA 0.282 4.632 4.350 -0.001 0.000 0.257 50 T C 0.201 174.895 174.700 -0.011 0.000 1.020 50 T CA -0.138 61.951 62.100 -0.019 0.000 0.938 50 T CB 0.081 68.929 68.868 -0.033 0.000 1.049 50 T HN 0.305 nan 8.240 nan 0.000 0.522 51 V N 2.784 122.693 119.914 -0.007 0.000 2.439 51 V HA 0.421 4.541 4.120 -0.001 0.000 0.277 51 V C -0.208 175.859 176.094 -0.045 0.000 1.008 51 V CA -1.290 61.015 62.300 0.009 0.000 0.846 51 V CB 1.129 32.968 31.823 0.027 0.000 1.031 51 V HN 0.341 nan 8.190 nan 0.000 0.441 52 R N 3.379 123.795 120.500 -0.140 0.000 2.802 52 R HA 0.171 4.511 4.340 -0.001 0.000 0.264 52 R C 0.160 176.241 176.300 -0.366 0.000 0.996 52 R CA 0.125 55.910 56.100 -0.524 0.000 1.123 52 R CB -0.100 29.545 30.300 -1.091 0.000 0.996 52 R HN 0.595 nan 8.270 nan 0.000 0.444 53 F N -1.659 118.268 119.950 -0.038 0.000 3.074 53 F HA -0.271 4.255 4.527 -0.001 0.000 0.287 53 F C -0.064 175.740 175.800 0.006 0.000 0.932 53 F CA 0.488 58.468 58.000 -0.033 0.000 0.995 53 F CB -1.441 37.502 39.000 -0.095 0.000 0.966 53 F HN 0.430 nan 8.300 nan 0.000 0.721 54 R N 0.427 121.001 120.500 0.123 0.000 2.832 54 R HA 0.918 5.258 4.340 -0.001 0.000 0.271 54 R C 0.597 176.949 176.300 0.087 0.000 0.996 54 R CA -0.665 55.498 56.100 0.105 0.000 0.977 54 R CB 1.531 31.875 30.300 0.074 0.000 1.168 54 R HN 0.697 nan 8.270 nan 0.000 0.482 55 G N -0.830 108.023 108.800 0.088 0.000 2.406 55 G HA2 0.375 4.334 3.960 -0.001 0.000 0.680 55 G HA3 0.375 4.334 3.960 -0.001 0.000 0.680 55 G C -0.110 174.844 174.900 0.090 0.000 1.338 55 G CA 0.150 45.297 45.100 0.078 0.000 0.941 55 G HN 1.033 nan 8.290 nan 0.000 0.633 56 G N -1.012 107.837 108.800 0.081 0.000 2.741 56 G HA2 0.481 4.440 3.960 -0.001 0.000 0.222 56 G HA3 0.481 4.440 3.960 -0.001 0.000 0.222 56 G C 1.410 176.378 174.900 0.114 0.000 1.364 56 G CA 1.320 46.474 45.100 0.090 0.000 0.866 56 G HN 3.241 nan 8.290 nan 0.000 0.555 57 G N -1.649 107.237 108.800 0.143 0.000 3.172 57 G HA2 0.316 4.275 3.960 -0.001 0.000 0.686 57 G HA3 0.316 4.275 3.960 -0.001 0.000 0.686 57 G C -0.028 174.972 174.900 0.166 0.000 1.009 57 G CA 0.736 45.949 45.100 0.189 0.000 0.787 57 G HN 2.373 nan 8.290 nan 0.000 0.559 58 H N 0.814 119.929 119.070 0.075 0.000 3.187 58 H HA 0.098 4.653 4.556 -0.001 0.000 0.311 58 H C 1.286 176.636 175.328 0.037 0.000 0.986 58 H CA 1.421 57.481 56.048 0.020 0.000 1.323 58 H CB 0.523 30.277 29.762 -0.013 0.000 1.220 58 H HN 0.872 nan 8.280 nan 0.000 0.591 59 K N 2.680 123.090 120.400 0.016 0.000 2.455 59 K HA 0.084 4.403 4.320 -0.001 0.000 0.269 59 K C -0.422 176.351 176.600 0.289 0.000 0.972 59 K CA 0.229 56.590 56.287 0.123 0.000 0.938 59 K CB 0.518 33.018 32.500 0.000 0.000 0.931 59 K HN 0.702 nan 8.250 nan 0.000 0.507 60 R N 3.265 123.867 120.500 0.169 0.000 2.522 60 R HA 0.303 4.642 4.340 -0.001 0.000 0.273 60 R C -1.838 174.538 176.300 0.127 0.000 1.133 60 R CA -0.784 55.409 56.100 0.155 0.000 0.969 60 R CB 0.623 31.013 30.300 0.150 0.000 1.235 60 R HN 0.434 nan 8.270 nan 0.000 0.433 61 L N 4.509 125.801 121.223 0.116 0.000 2.289 61 L HA 0.346 4.686 4.340 -0.001 0.000 0.285 61 L C -0.780 176.167 176.870 0.128 0.000 1.049 61 L CA -0.521 54.385 54.840 0.109 0.000 0.804 61 L CB 0.930 43.035 42.059 0.075 0.000 1.195 61 L HN 0.580 nan 8.230 nan 0.000 0.428 62 Y N 4.084 124.401 120.300 0.029 0.000 2.393 62 Y HA 0.383 4.933 4.550 -0.001 0.000 0.338 62 Y C 0.020 175.930 175.900 0.017 0.000 1.029 62 Y CA -0.617 57.491 58.100 0.015 0.000 1.239 62 Y CB 0.392 38.861 38.460 0.014 0.000 1.170 62 Y HN 0.507 nan 8.280 nan 0.000 0.515 63 R N 7.061 127.124 120.500 -0.729 0.000 2.202 63 R HA 0.255 4.595 4.340 -0.001 0.000 0.334 63 R C -0.558 175.088 176.300 -1.091 0.000 1.036 63 R CA -0.512 55.226 56.100 -0.603 0.000 0.878 63 R CB 0.400 30.439 30.300 -0.435 0.000 1.067 63 R HN 0.816 nan 8.270 nan 0.000 0.457 64 I N 5.493 125.643 120.570 -0.699 0.000 2.505 64 I HA 0.114 4.283 4.170 -0.001 0.000 0.287 64 I C -0.141 175.867 176.117 -0.183 0.000 1.104 64 I CA -0.199 60.852 61.300 -0.415 0.000 1.387 64 I CB 0.104 38.063 38.000 -0.068 0.000 1.404 64 I HN 0.540 nan 8.210 nan 0.000 0.528 65 I N 6.226 126.655 120.570 -0.235 0.000 2.982 65 I HA 0.469 4.639 4.170 -0.001 0.000 0.312 65 I C -0.947 174.990 176.117 -0.299 0.000 1.041 65 I CA -0.703 60.452 61.300 -0.242 0.000 1.053 65 I CB 1.697 39.462 38.000 -0.391 0.000 1.248 65 I HN 0.579 nan 8.210 nan 0.000 0.471 66 D N 3.304 123.571 120.400 -0.222 0.000 2.441 66 D HA 0.251 4.890 4.640 -0.001 0.000 0.221 66 D C -0.106 176.127 176.300 -0.112 0.000 1.156 66 D CA -0.007 53.894 54.000 -0.164 0.000 0.896 66 D CB -0.495 40.244 40.800 -0.101 0.000 1.028 66 D HN 0.447 nan 8.370 nan 0.000 0.509 67 F N 2.887 122.780 119.950 -0.096 0.000 2.692 67 F HA 0.108 4.635 4.527 -0.001 0.000 0.303 67 F C 0.645 176.302 175.800 -0.237 0.000 1.114 67 F CA -0.432 57.504 58.000 -0.107 0.000 1.361 67 F CB 0.281 39.259 39.000 -0.036 0.000 1.063 67 F HN 0.224 nan 8.300 nan 0.000 0.550 68 K N -0.378 119.860 120.400 -0.269 0.000 2.668 68 K HA 0.383 4.702 4.320 -0.001 0.000 0.246 68 K C -0.112 175.893 176.600 -0.991 0.000 0.976 68 K CA -0.714 55.033 56.287 -0.898 0.000 0.902 68 K CB 1.336 33.071 32.500 -1.275 0.000 1.172 68 K HN -0.028 nan 8.250 nan 0.000 0.452 69 R N 1.265 121.280 120.500 -0.808 0.000 2.276 69 R HA 0.007 4.346 4.340 -0.001 0.000 0.196 69 R C 0.726 176.648 176.300 -0.630 0.000 0.961 69 R CA 0.644 56.390 56.100 -0.589 0.000 1.024 69 R CB 0.007 30.119 30.300 -0.313 0.000 0.940 69 R HN 0.826 nan 8.270 nan 0.000 0.480 70 W N 1.699 122.684 121.300 -0.524 0.000 2.504 70 W HA -0.098 4.562 4.660 -0.000 0.000 0.257 70 W C 0.628 177.051 176.519 -0.159 0.000 1.225 70 W CA -0.096 56.995 57.345 -0.423 0.000 1.205 70 W CB -0.579 28.751 29.460 -0.217 0.000 1.137 70 W HN -0.106 nan 8.180 nan 0.000 0.612 71 D N 1.726 122.007 120.400 -0.198 0.000 2.137 71 D HA -0.184 4.456 4.640 -0.001 0.000 0.189 71 D C 0.757 177.053 176.300 -0.007 0.000 0.998 71 D CA 1.984 55.968 54.000 -0.027 0.000 0.839 71 D CB -0.433 40.246 40.800 -0.201 0.000 0.962 71 D HN 0.329 nan 8.370 nan 0.000 0.446 72 K N 1.249 121.596 120.400 -0.088 0.000 2.319 72 K HA 0.323 4.643 4.320 -0.001 0.000 0.237 72 K C -0.494 176.145 176.600 0.064 0.000 1.113 72 K CA -0.306 55.961 56.287 -0.035 0.000 1.072 72 K CB 1.575 33.979 32.500 -0.160 0.000 1.734 72 K HN -0.113 nan 8.250 nan 0.000 0.429 73 V N 0.990 120.954 119.914 0.084 0.000 2.715 73 V HA 0.124 4.243 4.120 -0.001 0.000 0.299 73 V C 1.667 177.830 176.094 0.115 0.000 1.054 73 V CA 0.683 63.053 62.300 0.117 0.000 1.077 73 V CB 0.593 32.508 31.823 0.153 0.000 0.972 73 V HN 1.033 nan 8.190 nan 0.000 0.484 74 G N 3.729 112.602 108.800 0.122 0.000 2.382 74 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.259 74 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.259 74 G C 0.260 175.220 174.900 0.100 0.000 1.009 74 G CA 0.568 45.730 45.100 0.103 0.000 0.625 74 G HN 0.670 nan 8.290 nan 0.000 0.541 75 I N 4.004 124.649 120.570 0.125 0.000 2.452 75 I HA 0.251 4.420 4.170 -0.001 0.000 0.287 75 I C -1.048 175.169 176.117 0.167 0.000 1.079 75 I CA -1.804 59.588 61.300 0.153 0.000 1.387 75 I CB 1.030 39.146 38.000 0.194 0.000 1.404 75 I HN 0.072 nan 8.210 nan 0.000 0.522 76 P HA 0.546 nan 4.420 nan 0.000 0.297 76 P C -1.251 175.981 177.300 -0.114 0.000 1.307 76 P CA -0.488 62.605 63.100 -0.012 0.000 0.773 76 P CB 1.773 33.472 31.700 -0.002 0.000 1.265 77 A N -0.553 122.131 122.820 -0.226 0.000 2.547 77 A HA 0.400 4.719 4.320 -0.001 0.000 0.298 77 A C -0.902 176.561 177.584 -0.201 0.000 1.062 77 A CA -0.747 51.108 52.037 -0.303 0.000 0.748 77 A CB 0.895 19.379 19.000 -0.861 0.000 1.288 77 A HN 0.513 nan 8.150 nan 0.000 0.396 78 K N 2.173 122.509 120.400 -0.106 0.000 2.234 78 K HA 0.489 4.809 4.320 -0.001 0.000 0.282 78 K C -0.529 176.000 176.600 -0.118 0.000 1.039 78 K CA -0.394 55.846 56.287 -0.078 0.000 0.928 78 K CB 0.864 33.350 32.500 -0.024 0.000 1.039 78 K HN 0.489 nan 8.250 nan 0.000 0.470 79 V N 5.438 125.285 119.914 -0.112 0.000 2.390 79 V HA -0.026 4.094 4.120 -0.001 0.000 0.260 79 V C 1.287 177.293 176.094 -0.146 0.000 1.043 79 V CA 0.422 62.648 62.300 -0.125 0.000 1.047 79 V CB -0.033 31.744 31.823 -0.077 0.000 1.066 79 V HN 0.985 nan 8.190 nan 0.000 0.481 80 A N 4.379 127.034 122.820 -0.275 0.000 1.929 80 A HA 0.508 4.828 4.320 -0.001 0.000 0.216 80 A C 1.143 178.622 177.584 -0.175 0.000 1.176 80 A CA 1.374 53.215 52.037 -0.327 0.000 0.628 80 A CB 0.055 18.497 19.000 -0.930 0.000 0.816 80 A HN 1.251 nan 8.150 nan 0.000 0.444 81 A N -2.017 120.723 122.820 -0.133 0.000 2.540 81 A HA 0.643 4.963 4.320 -0.001 0.000 0.291 81 A C -1.486 176.096 177.584 -0.002 0.000 1.083 81 A CA -0.488 51.523 52.037 -0.044 0.000 0.650 81 A CB 0.326 19.314 19.000 -0.020 0.000 1.292 81 A HN 0.287 nan 8.150 nan 0.000 0.435 82 I N 1.213 121.794 120.570 0.017 0.000 2.499 82 I HA 0.403 4.573 4.170 -0.001 0.000 0.288 82 I C -0.388 175.748 176.117 0.033 0.000 1.048 82 I CA -0.308 61.005 61.300 0.022 0.000 1.062 82 I CB 2.058 40.066 38.000 0.014 0.000 1.238 82 I HN 0.879 nan 8.210 nan 0.000 0.426 83 E N 4.872 125.077 120.200 0.008 0.000 2.355 83 E HA 0.372 4.722 4.350 -0.001 0.000 0.261 83 E C -1.484 175.119 176.600 0.006 0.000 0.943 83 E CA -0.929 55.483 56.400 0.019 0.000 0.806 83 E CB 2.109 31.821 29.700 0.020 0.000 1.286 83 E HN 0.424 nan 8.360 nan 0.000 0.424 84 Y N 1.153 121.412 120.300 -0.069 0.000 2.319 84 Y HA 0.198 4.747 4.550 -0.001 0.000 0.328 84 Y C -0.705 175.127 175.900 -0.114 0.000 1.133 84 Y CA 0.111 58.177 58.100 -0.057 0.000 1.265 84 Y CB 1.018 39.435 38.460 -0.071 0.000 1.218 84 Y HN 0.436 nan 8.280 nan 0.000 0.508 85 D N 8.514 128.613 120.400 -0.502 0.000 2.421 85 D HA 0.244 4.883 4.640 -0.001 0.000 0.254 85 D C -2.103 173.950 176.300 -0.412 0.000 1.238 85 D CA -2.361 51.427 54.000 -0.353 0.000 0.919 85 D CB 1.727 42.330 40.800 -0.329 0.000 1.152 85 D HN 0.360 nan 8.370 nan 0.000 0.552 86 P HA -0.083 nan 4.420 nan 0.000 0.234 86 P C 0.199 177.490 177.300 -0.016 0.000 1.162 86 P CA 0.523 63.602 63.100 -0.036 0.000 0.759 86 P CB 0.434 32.218 31.700 0.139 0.000 0.813 87 N N 0.073 118.752 118.700 -0.035 0.000 2.236 87 N HA 0.066 4.806 4.740 -0.001 0.000 0.196 87 N C 0.766 176.283 175.510 0.011 0.000 1.114 87 N CA 0.131 53.205 53.050 0.039 0.000 0.859 87 N CB 0.734 39.307 38.487 0.143 0.000 0.982 87 N HN 0.454 nan 8.380 nan 0.000 0.493 88 R N -1.447 119.009 120.500 -0.072 0.000 2.716 88 R HA 0.329 4.669 4.340 -0.001 0.000 0.271 88 R C 0.604 176.796 176.300 -0.180 0.000 1.028 88 R CA -0.586 55.466 56.100 -0.081 0.000 0.883 88 R CB 0.327 30.602 30.300 -0.041 0.000 1.250 88 R HN -0.143 nan 8.270 nan 0.000 0.465 89 S N 0.112 115.681 115.700 -0.220 0.000 2.383 89 S HA -0.011 4.459 4.470 -0.001 0.000 0.227 89 S C 1.245 175.618 174.600 -0.380 0.000 1.026 89 S CA 0.500 58.411 58.200 -0.482 0.000 0.981 89 S CB -0.301 62.600 63.200 -0.499 0.000 0.818 89 S HN 0.739 nan 8.310 nan 0.000 0.472 90 A N 2.381 125.069 122.820 -0.220 0.000 2.292 90 A HA 0.605 4.925 4.320 -0.001 0.000 0.265 90 A C 0.661 178.142 177.584 -0.172 0.000 1.133 90 A CA -0.495 51.445 52.037 -0.161 0.000 0.807 90 A CB 0.328 19.271 19.000 -0.096 0.000 1.102 90 A HN 0.354 nan 8.150 nan 0.000 0.502 91 R N -0.987 119.435 120.500 -0.130 0.000 2.875 91 R HA 0.694 5.033 4.340 -0.001 0.000 0.251 91 R C -0.613 175.611 176.300 -0.126 0.000 1.123 91 R CA -0.487 55.538 56.100 -0.125 0.000 1.064 91 R CB 1.141 31.407 30.300 -0.058 0.000 1.205 91 R HN 0.834 nan 8.270 nan 0.000 0.503 92 I N -2.562 117.920 120.570 -0.147 0.000 2.769 92 I HA 0.707 4.876 4.170 -0.001 0.000 0.298 92 I C -0.858 175.210 176.117 -0.083 0.000 1.128 92 I CA -1.196 60.011 61.300 -0.154 0.000 1.031 92 I CB 2.509 40.304 38.000 -0.341 0.000 1.235 92 I HN 0.485 nan 8.210 nan 0.000 0.423 93 A N 6.606 129.427 122.820 0.001 0.000 2.288 93 A HA 0.597 4.917 4.320 -0.001 0.000 0.320 93 A C -0.567 177.116 177.584 0.165 0.000 1.217 93 A CA -0.636 51.432 52.037 0.051 0.000 0.840 93 A CB 1.218 20.228 19.000 0.017 0.000 1.179 93 A HN 0.785 nan 8.150 nan 0.000 0.504 94 L N 5.202 126.539 121.223 0.189 0.000 2.281 94 L HA 0.594 4.934 4.340 -0.001 0.000 0.285 94 L C -1.401 175.414 176.870 -0.091 0.000 1.074 94 L CA -0.268 54.659 54.840 0.145 0.000 0.817 94 L CB 0.372 42.510 42.059 0.131 0.000 1.168 94 L HN 0.621 nan 8.230 nan 0.000 0.434 95 L N 3.630 124.796 121.223 -0.096 0.000 2.362 95 L HA 0.558 4.898 4.340 -0.001 0.000 0.271 95 L C -0.539 176.294 176.870 -0.061 0.000 1.002 95 L CA -0.676 54.060 54.840 -0.172 0.000 0.818 95 L CB 1.321 43.280 42.059 -0.166 0.000 1.298 95 L HN 0.360 nan 8.230 nan 0.000 0.420 96 H N 2.100 121.133 119.070 -0.062 0.000 2.741 96 H HA 0.390 4.946 4.556 -0.001 0.000 0.282 96 H C -0.786 174.536 175.328 -0.011 0.000 1.122 96 H CA -0.637 55.405 56.048 -0.010 0.000 1.293 96 H CB 0.135 29.888 29.762 -0.016 0.000 1.415 96 H HN 0.542 nan 8.280 nan 0.000 0.472 97 Y N 0.967 121.311 120.300 0.073 0.000 2.426 97 Y HA -0.107 4.442 4.550 -0.001 0.000 0.344 97 Y C 1.859 177.773 175.900 0.024 0.000 1.256 97 Y CA -0.037 58.081 58.100 0.030 0.000 1.451 97 Y CB 0.661 39.122 38.460 0.002 0.000 1.342 97 Y HN 0.320 nan 8.280 nan 0.000 0.600 98 V N 0.430 120.441 119.914 0.162 0.000 2.809 98 V HA -0.202 3.917 4.120 -0.001 0.000 0.256 98 V C 1.485 177.625 176.094 0.077 0.000 1.080 98 V CA 1.638 63.992 62.300 0.090 0.000 1.102 98 V CB -0.441 31.421 31.823 0.065 0.000 0.705 98 V HN 0.767 nan 8.190 nan 0.000 0.475 99 D N 0.286 120.749 120.400 0.104 0.000 2.354 99 D HA -0.026 4.614 4.640 -0.001 0.000 0.216 99 D C 1.948 178.262 176.300 0.025 0.000 0.970 99 D CA 1.465 55.496 54.000 0.051 0.000 0.905 99 D CB 0.048 40.864 40.800 0.027 0.000 0.903 99 D HN 0.539 nan 8.370 nan 0.000 0.508 100 G N 0.373 109.195 108.800 0.037 0.000 2.345 100 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.218 100 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.218 100 G C 0.363 175.256 174.900 -0.012 0.000 1.058 100 G CA 0.242 45.338 45.100 -0.007 0.000 0.632 100 G HN 0.492 nan 8.290 nan 0.000 0.508 101 E N 1.862 122.063 120.200 0.002 0.000 2.415 101 E HA 0.437 4.786 4.350 -0.001 0.000 0.262 101 E C 0.242 176.880 176.600 0.063 0.000 1.038 101 E CA 0.357 56.743 56.400 -0.023 0.000 0.921 101 E CB 0.206 29.850 29.700 -0.094 0.000 0.950 101 E HN 0.618 nan 8.360 nan 0.000 0.438 102 K N 3.495 123.916 120.400 0.036 0.000 2.508 102 K HA 0.622 4.942 4.320 -0.001 0.000 0.260 102 K C -0.705 175.903 176.600 0.013 0.000 0.949 102 K CA -1.077 55.295 56.287 0.141 0.000 0.834 102 K CB 2.137 34.748 32.500 0.187 0.000 1.365 102 K HN 0.581 nan 8.250 nan 0.000 0.437 103 R N 0.656 121.185 120.500 0.049 0.000 2.781 103 R HA 0.356 4.695 4.340 -0.001 0.000 0.268 103 R C -1.223 175.033 176.300 -0.072 0.000 1.047 103 R CA -1.058 54.996 56.100 -0.078 0.000 0.925 103 R CB 0.641 30.919 30.300 -0.037 0.000 1.246 103 R HN 0.617 nan 8.270 nan 0.000 0.456 104 Y N 0.055 120.334 120.300 -0.035 0.000 2.419 104 Y HA 0.606 5.155 4.550 -0.001 0.000 0.328 104 Y C -0.015 175.839 175.900 -0.076 0.000 1.162 104 Y CA -1.121 56.937 58.100 -0.071 0.000 1.174 104 Y CB 1.993 40.372 38.460 -0.135 0.000 1.228 104 Y HN 0.430 nan 8.280 nan 0.000 0.473 105 I N 3.174 123.833 120.570 0.149 0.000 2.656 105 I HA 0.337 4.506 4.170 -0.001 0.000 0.292 105 I C -1.089 175.062 176.117 0.056 0.000 1.144 105 I CA -0.900 60.446 61.300 0.075 0.000 1.038 105 I CB 1.540 39.592 38.000 0.087 0.000 1.244 105 I HN 0.594 nan 8.210 nan 0.000 0.420 106 I N 7.354 127.978 120.570 0.090 0.000 2.907 106 I HA 0.129 4.299 4.170 -0.001 0.000 0.285 106 I C 0.610 176.765 176.117 0.064 0.000 1.189 106 I CA 0.299 61.654 61.300 0.092 0.000 1.376 106 I CB 0.202 38.349 38.000 0.245 0.000 1.420 106 I HN 0.814 nan 8.210 nan 0.000 0.544 107 A N 10.420 133.237 122.820 -0.006 0.000 2.505 107 A HA 0.263 4.582 4.320 -0.001 0.000 0.271 107 A C -2.165 175.375 177.584 -0.074 0.000 1.112 107 A CA -0.965 51.060 52.037 -0.020 0.000 0.781 107 A CB -0.746 18.235 19.000 -0.032 0.000 1.059 107 A HN 0.549 nan 8.150 nan 0.000 0.508 108 P HA 0.111 nan 4.420 nan 0.000 0.276 108 P C -0.548 176.694 177.300 -0.096 0.000 1.244 108 P CA -0.464 62.522 63.100 -0.190 0.000 0.801 108 P CB 0.734 32.391 31.700 -0.071 0.000 1.006 109 D N 0.117 120.453 120.400 -0.107 0.000 2.458 109 D HA 0.214 4.854 4.640 -0.001 0.000 0.243 109 D C 1.496 177.784 176.300 -0.021 0.000 1.146 109 D CA 1.841 55.809 54.000 -0.053 0.000 0.877 109 D CB 0.020 40.791 40.800 -0.047 0.000 1.176 109 D HN 0.705 nan 8.370 nan 0.000 0.461 110 G N 3.592 112.385 108.800 -0.011 0.000 2.313 110 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.215 110 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.215 110 G C 0.429 175.330 174.900 0.003 0.000 1.023 110 G CA -0.045 45.055 45.100 0.001 0.000 0.626 110 G HN 0.545 nan 8.290 nan 0.000 0.503 111 L N 1.428 122.652 121.223 0.002 0.000 2.559 111 L HA 0.265 4.604 4.340 -0.001 0.000 0.282 111 L C 0.077 176.945 176.870 -0.003 0.000 1.232 111 L CA 1.192 56.034 54.840 0.002 0.000 0.885 111 L CB 0.691 42.752 42.059 0.002 0.000 1.131 111 L HN 0.391 nan 8.230 nan 0.000 0.498 112 Q N 2.711 122.508 119.800 -0.005 0.000 2.377 112 Q HA 0.386 4.726 4.340 -0.001 0.000 0.271 112 Q C -0.597 175.394 176.000 -0.015 0.000 1.077 112 Q CA -0.814 54.985 55.803 -0.007 0.000 0.820 112 Q CB 2.324 31.059 28.738 -0.004 0.000 1.347 112 Q HN 0.370 nan 8.270 nan 0.000 0.444 113 V N 1.300 121.205 119.914 -0.015 0.000 2.740 113 V HA 0.317 4.436 4.120 -0.001 0.000 0.303 113 V C 1.411 177.491 176.094 -0.024 0.000 1.054 113 V CA 1.949 64.233 62.300 -0.026 0.000 1.106 113 V CB 0.641 32.452 31.823 -0.021 0.000 0.957 113 V HN 1.082 nan 8.190 nan 0.000 0.486 114 G N 3.117 111.897 108.800 -0.034 0.000 3.079 114 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.214 114 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.214 114 G C 0.540 175.425 174.900 -0.026 0.000 1.335 114 G CA 0.351 45.437 45.100 -0.024 0.000 0.822 114 G HN 0.892 nan 8.290 nan 0.000 0.545 115 Q N 1.993 121.780 119.800 -0.022 0.000 2.687 115 Q HA 0.105 4.445 4.340 -0.001 0.000 0.341 115 Q C 0.605 176.585 176.000 -0.034 0.000 1.074 115 Q CA 0.552 56.343 55.803 -0.020 0.000 1.115 115 Q CB 0.208 28.937 28.738 -0.015 0.000 0.996 115 Q HN 0.618 nan 8.270 nan 0.000 0.397 116 Q N 3.304 123.085 119.800 -0.031 0.000 2.306 116 Q HA 0.434 4.774 4.340 -0.001 0.000 0.241 116 Q C -1.451 174.521 176.000 -0.047 0.000 0.948 116 Q CA -0.251 55.524 55.803 -0.047 0.000 0.886 116 Q CB 1.612 30.330 28.738 -0.033 0.000 1.227 116 Q HN 0.578 nan 8.270 nan 0.000 0.457 117 V N 3.041 122.908 119.914 -0.079 0.000 3.202 117 V HA 0.783 4.902 4.120 -0.001 0.000 0.306 117 V C -1.370 174.671 176.094 -0.088 0.000 1.283 117 V CA -0.501 61.760 62.300 -0.064 0.000 1.065 117 V CB 2.491 34.280 31.823 -0.056 0.000 1.079 117 V HN 0.705 nan 8.190 nan 0.000 0.448 118 V N 1.143 121.035 119.914 -0.036 0.000 3.301 118 V HA 0.953 5.073 4.120 -0.001 0.000 0.291 118 V C -1.403 174.720 176.094 0.047 0.000 1.549 118 V CA 0.186 62.482 62.300 -0.005 0.000 1.061 118 V CB 2.221 34.059 31.823 0.024 0.000 1.154 118 V HN 1.833 nan 8.190 nan 0.000 0.466 119 A N 0.988 123.856 122.820 0.079 0.000 2.435 119 A HA 1.074 5.393 4.320 -0.001 0.000 0.304 119 A C -0.140 177.543 177.584 0.165 0.000 1.064 119 A CA 0.041 52.142 52.037 0.107 0.000 0.727 119 A CB 1.787 20.791 19.000 0.008 0.000 1.284 119 A HN 2.516 nan 8.150 nan 0.000 0.415 120 G N 0.588 109.565 108.800 0.296 0.000 2.340 120 G HA2 0.447 4.407 3.960 -0.001 0.000 0.300 120 G HA3 0.447 4.407 3.960 -0.001 0.000 0.300 120 G C -2.909 172.214 174.900 0.371 0.000 1.488 120 G CA -0.223 45.084 45.100 0.345 0.000 0.878 120 G HN 0.300 nan 8.290 nan 0.000 0.618 121 P HA -0.060 nan 4.420 nan 0.000 0.217 121 P C 1.070 178.574 177.300 0.341 0.000 1.148 121 P CA 2.001 65.428 63.100 0.545 0.000 0.828 121 P CB 0.086 32.113 31.700 0.544 0.000 0.783 122 D N 0.210 120.722 120.400 0.188 0.000 1.989 122 D HA 0.177 4.817 4.640 -0.001 0.000 0.259 122 D C 0.227 176.598 176.300 0.119 0.000 0.992 122 D CA 0.301 54.358 54.000 0.096 0.000 0.912 122 D CB -1.364 39.482 40.800 0.077 0.000 1.083 122 D HN 0.140 nan 8.370 nan 0.000 0.441 123 A N 0.335 123.221 122.820 0.110 0.000 1.811 123 A HA -0.051 4.268 4.320 -0.001 0.000 0.420 123 A C -2.201 175.433 177.584 0.082 0.000 0.903 123 A CA 0.161 52.259 52.037 0.101 0.000 1.182 123 A CB -1.416 17.665 19.000 0.134 0.000 2.080 123 A HN 0.489 nan 8.150 nan 0.000 0.326 124 P HA 0.148 nan 4.420 nan 0.000 0.266 124 P C 0.291 177.624 177.300 0.055 0.000 1.215 124 P CA -0.064 63.066 63.100 0.049 0.000 0.763 124 P CB 0.271 31.992 31.700 0.036 0.000 0.806 125 I N 4.349 124.952 120.570 0.055 0.000 3.113 125 I HA -0.092 4.078 4.170 -0.001 0.000 0.318 125 I C 1.085 177.231 176.117 0.048 0.000 1.158 125 I CA 1.116 62.450 61.300 0.057 0.000 2.393 125 I CB -2.131 35.901 38.000 0.053 0.000 1.678 125 I HN 0.516 nan 8.210 nan 0.000 1.132 126 Q N 2.368 122.198 119.800 0.049 0.000 2.295 126 Q HA 0.455 4.794 4.340 -0.001 0.000 0.268 126 Q C -0.768 175.261 176.000 0.049 0.000 1.010 126 Q CA -0.960 54.869 55.803 0.044 0.000 0.856 126 Q CB 1.901 30.659 28.738 0.034 0.000 1.349 126 Q HN -0.023 nan 8.270 nan 0.000 0.412 127 V N 2.571 122.518 119.914 0.056 0.000 3.099 127 V HA -0.151 3.969 4.120 -0.001 0.000 0.272 127 V C 1.551 177.687 176.094 0.069 0.000 1.559 127 V CA 2.421 64.765 62.300 0.073 0.000 1.518 127 V CB -0.567 31.293 31.823 0.063 0.000 0.834 127 V HN 1.252 nan 8.190 nan 0.000 0.466 128 G N 3.347 112.205 108.800 0.097 0.000 2.194 128 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.236 128 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.236 128 G C 0.053 174.983 174.900 0.049 0.000 0.987 128 G CA 0.109 45.255 45.100 0.076 0.000 0.635 128 G HN 0.692 nan 8.290 nan 0.000 0.520 129 N N 0.946 119.678 118.700 0.053 0.000 2.430 129 N HA 0.660 5.399 4.740 -0.001 0.000 0.292 129 N C -0.056 175.499 175.510 0.075 0.000 1.051 129 N CA 0.502 53.587 53.050 0.058 0.000 0.917 129 N CB 1.791 40.318 38.487 0.066 0.000 1.164 129 N HN 0.647 nan 8.380 nan 0.000 0.484 130 A N 2.204 125.086 122.820 0.104 0.000 2.304 130 A HA 0.740 5.060 4.320 -0.001 0.000 0.323 130 A C -0.875 176.933 177.584 0.373 0.000 1.195 130 A CA -0.381 51.765 52.037 0.182 0.000 0.826 130 A CB 0.260 19.325 19.000 0.109 0.000 1.184 130 A HN 0.512 nan 8.150 nan 0.000 0.496 131 L N 2.378 123.809 121.223 0.347 0.000 2.434 131 L HA 0.509 4.848 4.340 -0.001 0.000 0.260 131 L C -2.728 173.994 176.870 -0.247 0.000 0.983 131 L CA -1.675 53.281 54.840 0.193 0.000 0.820 131 L CB 1.885 44.033 42.059 0.149 0.000 1.361 131 L HN 0.321 nan 8.230 nan 0.000 0.410 132 P HA 0.120 nan 4.420 nan 0.000 0.261 132 P C 1.205 178.190 177.300 -0.524 0.000 1.183 132 P CA 0.095 62.672 63.100 -0.872 0.000 0.761 132 P CB 0.512 31.551 31.700 -1.101 0.000 0.785 133 L N 3.533 124.564 121.223 -0.321 0.000 2.082 133 L HA -0.353 3.986 4.340 -0.001 0.000 0.223 133 L C 2.600 179.366 176.870 -0.173 0.000 1.086 133 L CA 2.118 56.851 54.840 -0.179 0.000 0.793 133 L CB -0.574 41.415 42.059 -0.117 0.000 0.896 133 L HN 0.535 nan 8.230 nan 0.000 0.441 134 R N 0.016 120.347 120.500 -0.282 0.000 2.103 134 R HA -0.203 4.136 4.340 -0.001 0.000 0.242 134 R C 1.712 178.066 176.300 0.090 0.000 1.142 134 R CA 1.802 57.813 56.100 -0.149 0.000 0.960 134 R CB -1.074 29.100 30.300 -0.210 0.000 0.858 134 R HN 0.330 nan 8.270 nan 0.000 0.439 135 F N 1.665 121.579 119.950 -0.060 0.000 2.726 135 F HA 0.308 4.834 4.527 -0.001 0.000 0.296 135 F C 0.368 176.158 175.800 -0.018 0.000 1.250 135 F CA -0.562 57.417 58.000 -0.035 0.000 1.434 135 F CB -0.029 38.953 39.000 -0.030 0.000 1.043 135 F HN -0.063 nan 8.300 nan 0.000 0.508 136 I N 0.920 121.569 120.570 0.132 0.000 2.465 136 I HA 0.284 4.453 4.170 -0.001 0.000 0.291 136 I C -2.382 173.771 176.117 0.059 0.000 1.014 136 I CA -2.520 58.828 61.300 0.079 0.000 1.093 136 I CB 1.840 39.863 38.000 0.039 0.000 1.267 136 I HN -0.223 nan 8.210 nan 0.000 0.431 137 P HA -0.099 nan 4.420 nan 0.000 0.253 137 P C -0.022 177.297 177.300 0.032 0.000 1.170 137 P CA 0.106 63.230 63.100 0.040 0.000 0.806 137 P CB 0.094 31.816 31.700 0.036 0.000 0.775 138 V N 4.477 124.408 119.914 0.029 0.000 2.568 138 V HA 0.144 4.264 4.120 -0.001 0.000 0.270 138 V C 1.262 177.369 176.094 0.021 0.000 0.963 138 V CA 2.247 64.561 62.300 0.023 0.000 1.161 138 V CB -1.127 30.709 31.823 0.021 0.000 0.969 138 V HN 0.931 nan 8.190 nan 0.000 0.464 139 G N 4.062 112.875 108.800 0.022 0.000 4.220 139 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.197 139 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.197 139 G C 0.391 175.305 174.900 0.024 0.000 1.518 139 G CA 0.256 45.368 45.100 0.021 0.000 0.955 139 G HN 1.512 nan 8.290 nan 0.000 0.353 140 T N 1.165 115.736 114.554 0.027 0.000 2.860 140 T HA 0.336 4.686 4.350 -0.001 0.000 0.295 140 T C 0.682 175.403 174.700 0.035 0.000 1.041 140 T CA 0.401 62.520 62.100 0.032 0.000 1.132 140 T CB 0.842 69.732 68.868 0.036 0.000 1.072 140 T HN 1.698 nan 8.240 nan 0.000 0.504 141 V N 1.418 121.357 119.914 0.042 0.000 2.567 141 V HA 0.841 4.961 4.120 -0.001 0.000 0.289 141 V C 0.342 176.478 176.094 0.071 0.000 1.049 141 V CA -0.942 61.389 62.300 0.051 0.000 0.969 141 V CB 0.971 32.825 31.823 0.053 0.000 0.995 141 V HN 1.012 nan 8.190 nan 0.000 0.471 142 V N 4.382 124.339 119.914 0.071 0.000 3.159 142 V HA 0.752 4.872 4.120 -0.001 0.000 0.308 142 V C -0.854 175.300 176.094 0.100 0.000 1.190 142 V CA -0.306 62.034 62.300 0.067 0.000 1.037 142 V CB 2.247 34.071 31.823 0.002 0.000 1.060 142 V HN 1.398 nan 8.190 nan 0.000 0.437 143 H N 2.581 121.665 119.070 0.024 0.000 3.043 143 H HA 0.743 5.298 4.556 -0.001 0.000 0.302 143 H C 0.256 175.594 175.328 0.017 0.000 1.506 143 H CA -0.415 55.642 56.048 0.014 0.000 1.282 143 H CB 1.363 31.135 29.762 0.016 0.000 1.914 143 H HN 1.955 nan 8.280 nan 0.000 0.625 144 A N 0.330 123.172 122.820 0.037 0.000 2.312 144 A HA -0.101 4.218 4.320 -0.001 0.000 0.286 144 A C -0.292 177.239 177.584 -0.088 0.000 1.425 144 A CA 0.820 52.831 52.037 -0.043 0.000 0.748 144 A CB -2.474 16.529 19.000 0.005 0.000 1.126 144 A HN 0.459 nan 8.150 nan 0.000 0.368 145 V N 1.688 121.566 119.914 -0.060 0.000 2.481 145 V HA 0.291 4.410 4.120 -0.001 0.000 0.286 145 V C 0.939 177.024 176.094 -0.014 0.000 1.042 145 V CA -0.549 61.735 62.300 -0.027 0.000 0.928 145 V CB 1.610 33.420 31.823 -0.021 0.000 0.986 145 V HN 0.727 nan 8.190 nan 0.000 0.462 146 E N 1.781 122.009 120.200 0.047 0.000 2.391 146 E HA 0.219 4.569 4.350 -0.001 0.000 0.255 146 E C 0.432 177.050 176.600 0.030 0.000 1.187 146 E CA -0.259 56.187 56.400 0.076 0.000 0.941 146 E CB 1.126 30.941 29.700 0.191 0.000 1.010 146 E HN 0.577 nan 8.360 nan 0.000 0.458 147 L N 0.315 121.548 121.223 0.017 0.000 2.685 147 L HA 0.257 4.597 4.340 -0.001 0.000 0.235 147 L C -0.244 176.610 176.870 -0.028 0.000 1.070 147 L CA 0.490 55.316 54.840 -0.024 0.000 0.888 147 L CB 0.763 42.795 42.059 -0.045 0.000 1.203 147 L HN 0.417 nan 8.230 nan 0.000 0.499 148 E N 1.074 121.275 120.200 0.002 0.000 2.290 148 E HA 0.316 4.666 4.350 -0.001 0.000 0.274 148 E C -2.539 174.063 176.600 0.004 0.000 0.889 148 E CA -2.410 53.978 56.400 -0.020 0.000 0.760 148 E CB 1.787 31.457 29.700 -0.050 0.000 1.206 148 E HN -0.098 nan 8.360 nan 0.000 0.419 149 P HA -0.168 nan 4.420 nan 0.000 0.264 149 P C -0.617 176.600 177.300 -0.139 0.000 1.173 149 P CA 0.250 63.305 63.100 -0.076 0.000 0.761 149 P CB 0.417 32.019 31.700 -0.163 0.000 0.794 150 K N 0.861 121.066 120.400 -0.324 0.000 3.003 150 K HA -0.203 4.117 4.320 -0.001 0.000 0.257 150 K C 0.553 177.174 176.600 0.035 0.000 0.958 150 K CA 1.046 56.947 56.287 -0.644 0.000 0.707 150 K CB -2.035 30.049 32.500 -0.694 0.000 1.279 150 K HN 0.648 nan 8.250 nan 0.000 0.479 151 K N -0.339 120.213 120.400 0.253 0.000 2.438 151 K HA 0.160 4.479 4.320 -0.001 0.000 0.206 151 K C 0.527 177.282 176.600 0.258 0.000 1.081 151 K CA 0.484 56.896 56.287 0.208 0.000 1.053 151 K CB 0.998 33.550 32.500 0.086 0.000 0.908 151 K HN 0.513 nan 8.250 nan 0.000 0.556 152 G N 1.070 110.118 108.800 0.413 0.000 2.690 152 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.686 152 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.686 152 G C -0.589 174.362 174.900 0.086 0.000 1.277 152 G CA -0.607 44.612 45.100 0.198 0.000 0.799 152 G HN 0.231 nan 8.290 nan 0.000 0.613 153 A N 0.458 123.264 122.820 -0.023 0.000 2.440 153 A HA 0.707 5.026 4.320 -0.001 0.000 0.251 153 A C 1.136 178.544 177.584 -0.293 0.000 1.089 153 A CA 0.959 52.905 52.037 -0.152 0.000 0.779 153 A CB 0.366 19.227 19.000 -0.232 0.000 1.022 153 A HN 1.052 nan 8.150 nan 0.000 0.492 154 K N 1.192 121.468 120.400 -0.207 0.000 2.588 154 K HA 0.213 4.532 4.320 -0.001 0.000 0.216 154 K C -1.181 175.332 176.600 -0.145 0.000 1.382 154 K CA -0.195 55.976 56.287 -0.193 0.000 1.008 154 K CB 0.364 32.804 32.500 -0.101 0.000 1.138 154 K HN 0.447 nan 8.250 nan 0.000 0.619 155 L N 1.225 122.379 121.223 -0.116 0.000 2.341 155 L HA 0.542 4.882 4.340 -0.001 0.000 0.278 155 L C -0.371 176.475 176.870 -0.041 0.000 1.005 155 L CA -0.393 54.407 54.840 -0.067 0.000 0.818 155 L CB 1.600 43.634 42.059 -0.042 0.000 1.259 155 L HN 0.273 nan 8.230 nan 0.000 0.418 156 A N 3.672 126.480 122.820 -0.020 0.000 2.026 156 A HA -0.149 4.170 4.320 -0.001 0.000 0.259 156 A C 0.770 178.377 177.584 0.038 0.000 1.374 156 A CA 0.927 52.975 52.037 0.019 0.000 0.717 156 A CB -1.176 17.855 19.000 0.052 0.000 1.187 156 A HN 0.847 nan 8.150 nan 0.000 0.296 157 R N 0.018 120.523 120.500 0.008 0.000 2.539 157 R HA 0.454 4.793 4.340 -0.001 0.000 0.342 157 R C 0.667 176.973 176.300 0.010 0.000 0.941 157 R CA 0.333 56.448 56.100 0.026 0.000 1.146 157 R CB 0.622 30.910 30.300 -0.020 0.000 1.541 157 R HN 1.382 nan 8.270 nan 0.000 0.525 158 A N 1.902 124.719 122.820 -0.005 0.000 2.354 158 A HA 0.648 4.968 4.320 -0.001 0.000 0.269 158 A C 0.507 178.066 177.584 -0.041 0.000 1.109 158 A CA -0.304 51.719 52.037 -0.024 0.000 0.800 158 A CB 0.364 19.364 19.000 -0.000 0.000 1.045 158 A HN 0.330 nan 8.150 nan 0.000 0.489 159 A N 1.361 124.128 122.820 -0.088 0.000 2.600 159 A HA 0.394 4.714 4.320 -0.001 0.000 0.244 159 A C 1.740 179.311 177.584 -0.022 0.000 1.016 159 A CA 1.173 53.165 52.037 -0.076 0.000 0.778 159 A CB -1.000 17.936 19.000 -0.107 0.000 0.920 159 A HN 2.801 nan 8.150 nan 0.000 0.513 160 G N 2.142 110.919 108.800 -0.038 0.000 2.189 160 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.267 160 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.267 160 G C 0.646 175.541 174.900 -0.008 0.000 0.975 160 G CA 1.515 46.603 45.100 -0.020 0.000 0.644 160 G HN 2.242 nan 8.290 nan 0.000 0.537 161 T N -1.555 112.994 114.554 -0.007 0.000 2.816 161 T HA 0.746 5.096 4.350 -0.001 0.000 0.282 161 T C 0.217 174.932 174.700 0.026 0.000 0.993 161 T CA 0.733 62.840 62.100 0.012 0.000 0.994 161 T CB 1.993 70.871 68.868 0.017 0.000 1.025 161 T HN 2.100 nan 8.240 nan 0.000 0.529 162 S N -0.941 114.784 115.700 0.042 0.000 2.680 162 S HA 0.602 5.072 4.470 -0.001 0.000 0.284 162 S C -1.090 173.539 174.600 0.049 0.000 1.055 162 S CA -0.764 57.477 58.200 0.068 0.000 0.849 162 S CB 0.453 63.693 63.200 0.066 0.000 1.068 162 S HN 1.650 nan 8.310 nan 0.000 0.453 163 A N 1.179 124.029 122.820 0.051 0.000 2.354 163 A HA 0.887 5.207 4.320 -0.001 0.000 0.321 163 A C -0.592 177.010 177.584 0.030 0.000 1.125 163 A CA -0.764 51.292 52.037 0.030 0.000 0.799 163 A CB 1.841 20.852 19.000 0.019 0.000 1.293 163 A HN 0.938 nan 8.150 nan 0.000 0.452 164 Q N 1.116 120.929 119.800 0.021 0.000 2.353 164 Q HA 0.479 4.819 4.340 -0.001 0.000 0.268 164 Q C -1.231 174.779 176.000 0.015 0.000 1.045 164 Q CA -0.811 55.005 55.803 0.021 0.000 0.811 164 Q CB 1.242 29.992 28.738 0.020 0.000 1.305 164 Q HN 0.661 nan 8.270 nan 0.000 0.447 165 I N 4.001 124.581 120.570 0.016 0.000 2.505 165 I HA -0.042 4.127 4.170 -0.001 0.000 0.287 165 I C 0.728 176.853 176.117 0.014 0.000 1.104 165 I CA 0.531 61.838 61.300 0.013 0.000 1.387 165 I CB 0.985 38.994 38.000 0.014 0.000 1.404 165 I HN 0.813 nan 8.210 nan 0.000 0.528 166 Q N 4.452 124.259 119.800 0.013 0.000 2.259 166 Q HA 0.277 4.617 4.340 -0.001 0.000 0.201 166 Q C 0.747 176.756 176.000 0.015 0.000 0.938 166 Q CA 0.741 56.552 55.803 0.013 0.000 0.872 166 Q CB 0.670 29.415 28.738 0.012 0.000 0.971 166 Q HN 0.948 nan 8.270 nan 0.000 0.494 167 G N -1.390 107.420 108.800 0.017 0.000 2.321 167 G HA2 0.384 4.344 3.960 -0.001 0.000 0.296 167 G HA3 0.384 4.344 3.960 -0.001 0.000 0.296 167 G C -1.357 173.557 174.900 0.023 0.000 1.287 167 G CA -1.001 44.111 45.100 0.019 0.000 0.846 167 G HN -0.099 nan 8.290 nan 0.000 0.508 168 R N -0.174 120.342 120.500 0.025 0.000 2.944 168 R HA 0.852 5.192 4.340 -0.001 0.000 0.233 168 R C -0.640 175.685 176.300 0.041 0.000 1.346 168 R CA -0.799 55.319 56.100 0.030 0.000 1.082 168 R CB 1.243 31.556 30.300 0.021 0.000 1.434 168 R HN 0.772 nan 8.270 nan 0.000 0.510 169 E N -0.432 119.799 120.200 0.051 0.000 2.865 169 E HA 0.209 4.558 4.350 -0.001 0.000 0.320 169 E C -0.383 176.263 176.600 0.077 0.000 1.098 169 E CA 0.440 56.878 56.400 0.064 0.000 0.632 169 E CB -0.380 29.368 29.700 0.080 0.000 1.272 169 E HN 0.886 nan 8.360 nan 0.000 0.434 170 G N 3.609 112.427 108.800 0.030 0.000 2.512 170 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.240 170 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.240 170 G C 0.252 175.107 174.900 -0.075 0.000 1.246 170 G CA 0.114 45.210 45.100 -0.006 0.000 0.919 170 G HN 0.511 nan 8.290 nan 0.000 0.577 171 D N 0.075 120.361 120.400 -0.189 0.000 2.363 171 D HA 0.178 4.817 4.640 -0.001 0.000 0.226 171 D C 0.522 176.526 176.300 -0.493 0.000 1.020 171 D CA 0.876 54.667 54.000 -0.349 0.000 0.892 171 D CB 0.045 40.622 40.800 -0.371 0.000 0.900 171 D HN 0.254 nan 8.370 nan 0.000 0.531 172 Y N -0.077 120.136 120.300 -0.145 0.000 2.432 172 Y HA 0.412 4.962 4.550 -0.001 0.000 0.322 172 Y C 0.380 176.225 175.900 -0.091 0.000 1.246 172 Y CA -1.309 56.716 58.100 -0.125 0.000 1.268 172 Y CB 1.326 39.790 38.460 0.006 0.000 1.276 172 Y HN -0.366 nan 8.280 nan 0.000 0.499 173 V N 3.674 123.667 119.914 0.133 0.000 2.789 173 V HA 0.566 4.686 4.120 -0.001 0.000 0.311 173 V C -0.921 175.191 176.094 0.031 0.000 1.073 173 V CA -0.954 61.374 62.300 0.047 0.000 0.921 173 V CB 1.705 33.527 31.823 -0.002 0.000 1.009 173 V HN 0.618 nan 8.190 nan 0.000 0.426 174 I N 6.682 127.265 120.570 0.022 0.000 2.342 174 I HA 0.414 4.583 4.170 -0.001 0.000 0.291 174 I C -0.356 175.761 176.117 0.001 0.000 1.010 174 I CA -0.196 61.109 61.300 0.008 0.000 1.308 174 I CB 1.189 39.198 38.000 0.015 0.000 1.400 174 I HN 0.369 nan 8.210 nan 0.000 0.488 175 L N 6.239 127.457 121.223 -0.008 0.000 2.346 175 L HA 0.559 4.899 4.340 -0.001 0.000 0.274 175 L C -0.074 176.794 176.870 -0.002 0.000 1.007 175 L CA -0.823 54.014 54.840 -0.005 0.000 0.818 175 L CB 2.133 44.185 42.059 -0.012 0.000 1.284 175 L HN 0.563 nan 8.230 nan 0.000 0.424 176 R N 3.130 123.632 120.500 0.004 0.000 2.247 176 R HA 0.497 4.837 4.340 -0.001 0.000 0.329 176 R C -0.847 175.457 176.300 0.007 0.000 1.014 176 R CA -0.530 55.573 56.100 0.005 0.000 0.907 176 R CB 0.469 30.774 30.300 0.008 0.000 1.146 176 R HN 0.548 nan 8.270 nan 0.000 0.499 177 L N 5.973 127.198 121.223 0.003 0.000 2.476 177 L HA 0.212 4.551 4.340 -0.001 0.000 0.264 177 L C -1.312 175.563 176.870 0.009 0.000 1.224 177 L CA -1.794 53.048 54.840 0.004 0.000 0.821 177 L CB 0.399 42.457 42.059 -0.002 0.000 1.101 177 L HN 0.450 nan 8.230 nan 0.000 0.488 178 P HA -0.248 nan 4.420 nan 0.000 0.217 178 P C 1.695 179.003 177.300 0.013 0.000 1.158 178 P CA 1.875 64.983 63.100 0.014 0.000 0.887 178 P CB 0.075 31.784 31.700 0.015 0.000 0.792 179 S N -2.144 113.563 115.700 0.010 0.000 2.400 179 S HA -0.039 4.430 4.470 -0.001 0.000 0.232 179 S C 1.824 176.430 174.600 0.010 0.000 1.025 179 S CA 1.539 59.745 58.200 0.011 0.000 0.993 179 S CB -1.288 61.917 63.200 0.008 0.000 0.808 179 S HN 0.346 nan 8.310 nan 0.000 0.478 180 G N 0.684 109.489 108.800 0.008 0.000 2.229 180 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.189 180 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.189 180 G C -0.166 174.738 174.900 0.006 0.000 1.000 180 G CA 0.102 45.207 45.100 0.008 0.000 0.663 180 G HN 0.786 nan 8.290 nan 0.000 0.493 181 E N 0.746 120.949 120.200 0.004 0.000 2.383 181 E HA 0.465 4.814 4.350 -0.001 0.000 0.264 181 E C -0.272 176.329 176.600 0.001 0.000 1.050 181 E CA -0.506 55.895 56.400 0.003 0.000 0.896 181 E CB 0.403 30.104 29.700 0.001 0.000 0.982 181 E HN 0.277 nan 8.360 nan 0.000 0.424 182 L N 4.603 125.827 121.223 0.001 0.000 2.262 182 L HA 0.421 4.761 4.340 -0.001 0.000 0.288 182 L C 0.324 177.193 176.870 -0.002 0.000 1.035 182 L CA -0.369 54.471 54.840 0.000 0.000 0.820 182 L CB 1.112 43.173 42.059 0.003 0.000 1.204 182 L HN 0.547 nan 8.230 nan 0.000 0.424 183 R N 2.740 123.233 120.500 -0.010 0.000 2.803 183 R HA 0.437 4.777 4.340 -0.001 0.000 0.276 183 R C -0.870 175.401 176.300 -0.048 0.000 0.978 183 R CA -0.820 55.268 56.100 -0.021 0.000 0.939 183 R CB 1.695 31.975 30.300 -0.032 0.000 1.179 183 R HN 0.381 nan 8.270 nan 0.000 0.472 184 K N 2.548 122.898 120.400 -0.084 0.000 2.299 184 K HA 0.256 4.576 4.320 -0.001 0.000 0.268 184 K C -0.780 175.573 176.600 -0.413 0.000 1.075 184 K CA -0.479 55.696 56.287 -0.186 0.000 0.936 184 K CB 1.484 33.882 32.500 -0.170 0.000 1.228 184 K HN 0.250 nan 8.250 nan 0.000 0.454 185 V N 1.810 121.602 119.914 -0.204 0.000 2.997 185 V HA 0.113 4.232 4.120 -0.001 0.000 0.311 185 V C 0.419 176.593 176.094 0.133 0.000 1.066 185 V CA -0.806 61.415 62.300 -0.132 0.000 1.039 185 V CB 1.007 32.803 31.823 -0.046 0.000 1.081 185 V HN 0.666 nan 8.190 nan 0.000 0.467 186 H N 0.884 120.068 119.070 0.189 0.000 2.603 186 H HA 0.371 4.926 4.556 -0.001 0.000 0.370 186 H C 1.148 176.516 175.328 0.066 0.000 1.225 186 H CA 0.923 57.163 56.048 0.320 0.000 1.410 186 H CB 1.364 31.211 29.762 0.140 0.000 1.495 186 H HN 0.654 nan 8.280 nan 0.000 0.602 187 G N 1.098 109.494 108.800 -0.673 0.000 2.394 187 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.214 187 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.214 187 G C 1.027 175.741 174.900 -0.309 0.000 1.176 187 G CA 0.216 45.058 45.100 -0.430 0.000 0.786 187 G HN 0.647 nan 8.290 nan 0.000 0.533 188 E N -0.083 120.060 120.200 -0.094 0.000 2.463 188 E HA -0.049 4.300 4.350 -0.001 0.000 0.201 188 E C 0.641 177.174 176.600 -0.111 0.000 1.045 188 E CA -0.037 56.312 56.400 -0.086 0.000 0.872 188 E CB -0.609 29.138 29.700 0.079 0.000 0.797 188 E HN 0.217 nan 8.360 nan 0.000 0.538 189 C N 2.168 121.454 119.300 -0.022 0.000 2.624 189 C HA 0.101 4.560 4.460 -0.001 0.000 0.397 189 C C 1.026 175.991 174.990 -0.041 0.000 1.331 189 C CA -0.744 58.291 59.018 0.029 0.000 1.716 189 C CB -1.795 25.981 27.740 0.060 0.000 2.452 189 C HN 0.224 nan 8.230 nan 0.000 0.586 190 Y N 1.571 121.947 120.300 0.126 0.000 2.142 190 Y HA 0.371 4.921 4.550 -0.001 0.000 0.367 190 Y C 0.835 176.754 175.900 0.032 0.000 1.278 190 Y CA 1.185 59.345 58.100 0.101 0.000 1.724 190 Y CB 0.415 38.999 38.460 0.206 0.000 1.476 190 Y HN 0.785 nan 8.280 nan 0.000 0.685 191 A N 0.583 123.535 122.820 0.219 0.000 2.581 191 A HA 0.359 4.679 4.320 -0.001 0.000 0.309 191 A C -1.106 176.483 177.584 0.008 0.000 1.022 191 A CA -0.426 51.640 52.037 0.047 0.000 0.833 191 A CB 0.253 19.250 19.000 -0.005 0.000 1.208 191 A HN 0.532 nan 8.150 nan 0.000 0.388 192 T N 1.626 116.085 114.554 -0.157 0.000 2.767 192 T HA 0.507 4.856 4.350 -0.001 0.000 0.288 192 T C 0.188 174.722 174.700 -0.277 0.000 0.963 192 T CA 0.174 62.157 62.100 -0.195 0.000 1.019 192 T CB 0.605 69.343 68.868 -0.216 0.000 0.923 192 T HN 1.994 nan 8.240 nan 0.000 0.468 193 V N 6.196 126.078 119.914 -0.054 0.000 2.694 193 V HA 0.529 4.649 4.120 -0.001 0.000 0.306 193 V C 0.833 177.014 176.094 0.143 0.000 1.054 193 V CA 1.833 64.153 62.300 0.033 0.000 1.161 193 V CB -0.490 31.367 31.823 0.056 0.000 0.916 193 V HN 1.534 nan 8.190 nan 0.000 0.490 194 G N 3.903 112.815 108.800 0.188 0.000 2.479 194 G HA2 0.450 4.409 3.960 -0.001 0.000 0.686 194 G HA3 0.450 4.409 3.960 -0.001 0.000 0.686 194 G C -0.466 174.623 174.900 0.314 0.000 1.295 194 G CA -0.263 44.970 45.100 0.222 0.000 0.922 194 G HN 2.008 nan 8.290 nan 0.000 0.582 195 A N -0.973 121.899 122.820 0.086 0.000 2.282 195 A HA 0.808 5.127 4.320 -0.001 0.000 0.319 195 A C 1.568 178.987 177.584 -0.275 0.000 1.121 195 A CA 0.396 52.420 52.037 -0.022 0.000 0.836 195 A CB 1.461 20.455 19.000 -0.009 0.000 1.146 195 A HN 1.813 nan 8.150 nan 0.000 0.494 196 V N 1.187 120.931 119.914 -0.283 0.000 2.568 196 V HA 0.106 4.225 4.120 -0.001 0.000 0.253 196 V C 1.567 177.535 176.094 -0.210 0.000 1.072 196 V CA 1.832 63.927 62.300 -0.342 0.000 1.084 196 V CB -2.035 29.688 31.823 -0.167 0.000 0.676 196 V HN 2.001 nan 8.190 nan 0.000 0.469 197 G N -0.188 108.536 108.800 -0.126 0.000 2.795 197 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.664 197 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.664 197 G C 0.190 175.056 174.900 -0.057 0.000 1.381 197 G CA 0.197 45.248 45.100 -0.081 0.000 0.853 197 G HN 0.870 nan 8.290 nan 0.000 0.545 198 N N -1.708 116.971 118.700 -0.035 0.000 2.725 198 N HA -0.160 4.579 4.740 -0.001 0.000 0.249 198 N C 1.620 177.137 175.510 0.012 0.000 1.103 198 N CA 1.353 54.393 53.050 -0.017 0.000 0.707 198 N CB -1.031 37.435 38.487 -0.035 0.000 1.043 198 N HN 2.116 nan 8.380 nan 0.000 0.553 199 A N -0.239 122.583 122.820 0.005 0.000 2.186 199 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 199 A C 1.721 179.329 177.584 0.039 0.000 1.159 199 A CA 1.586 53.636 52.037 0.021 0.000 0.680 199 A CB -0.150 18.853 19.000 0.006 0.000 0.787 199 A HN 0.597 nan 8.150 nan 0.000 0.467 200 D N -1.487 118.931 120.400 0.031 0.000 2.310 200 D HA -0.116 4.523 4.640 -0.001 0.000 0.212 200 D C 1.472 177.797 176.300 0.041 0.000 0.965 200 D CA 0.885 54.897 54.000 0.020 0.000 0.879 200 D CB -0.176 40.621 40.800 -0.006 0.000 0.921 200 D HN 0.708 nan 8.370 nan 0.000 0.510 201 H N 2.483 121.539 119.070 -0.023 0.000 2.255 201 H HA -0.215 4.341 4.556 -0.001 0.000 0.290 201 H C 1.980 177.307 175.328 -0.002 0.000 1.087 201 H CA 2.753 58.794 56.048 -0.012 0.000 1.213 201 H CB -0.143 29.614 29.762 -0.008 0.000 1.349 201 H HN 0.087 nan 8.280 nan 0.000 0.487 202 K N -0.282 120.094 120.400 -0.040 0.000 2.448 202 K HA -0.191 4.129 4.320 -0.001 0.000 0.200 202 K C 0.801 177.331 176.600 -0.115 0.000 1.045 202 K CA 1.836 58.063 56.287 -0.100 0.000 0.933 202 K CB -0.140 32.356 32.500 -0.007 0.000 0.755 202 K HN 0.368 nan 8.250 nan 0.000 0.481 203 N N 1.352 119.995 118.700 -0.094 0.000 2.336 203 N HA 0.110 4.850 4.740 -0.001 0.000 0.189 203 N C 0.590 176.059 175.510 -0.067 0.000 1.113 203 N CA 0.222 53.233 53.050 -0.064 0.000 0.858 203 N CB -0.032 38.435 38.487 -0.033 0.000 0.970 203 N HN 0.458 nan 8.380 nan 0.000 0.471 204 I N -1.180 119.322 120.570 -0.114 0.000 2.638 204 I HA 0.239 4.408 4.170 -0.001 0.000 0.286 204 I C -0.091 175.995 176.117 -0.052 0.000 1.088 204 I CA -0.694 60.566 61.300 -0.066 0.000 1.397 204 I CB 0.814 38.775 38.000 -0.064 0.000 1.414 204 I HN -0.388 nan 8.210 nan 0.000 0.566 205 V N 6.899 126.810 119.914 -0.005 0.000 2.313 205 V HA 0.194 4.314 4.120 -0.001 0.000 0.278 205 V C 1.089 177.180 176.094 -0.005 0.000 1.017 205 V CA -0.498 61.800 62.300 -0.003 0.000 0.823 205 V CB 0.957 32.802 31.823 0.037 0.000 1.010 205 V HN 0.821 nan 8.190 nan 0.000 0.443 206 L N 3.571 124.775 121.223 -0.031 0.000 1.963 206 L HA -0.139 4.200 4.340 -0.001 0.000 0.220 206 L C 2.053 178.871 176.870 -0.086 0.000 1.076 206 L CA 2.501 57.309 54.840 -0.054 0.000 0.772 206 L CB -0.523 41.494 42.059 -0.070 0.000 0.892 206 L HN 0.964 nan 8.230 nan 0.000 0.435 207 G N -0.880 107.880 108.800 -0.067 0.000 3.700 207 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.211 207 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.211 207 G C 0.305 175.150 174.900 -0.092 0.000 1.777 207 G CA 0.162 45.223 45.100 -0.064 0.000 1.460 207 G HN 0.370 nan 8.290 nan 0.000 0.615 208 K N 0.720 121.010 120.400 -0.183 0.000 2.583 208 K HA 0.872 5.192 4.320 -0.001 0.000 0.263 208 K C 1.443 177.931 176.600 -0.187 0.000 1.038 208 K CA 0.155 56.332 56.287 -0.183 0.000 1.031 208 K CB 1.319 33.673 32.500 -0.243 0.000 1.399 208 K HN 0.906 nan 8.250 nan 0.000 0.531 209 A N 0.324 123.041 122.820 -0.172 0.000 2.044 209 A HA 0.203 4.522 4.320 -0.001 0.000 0.213 209 A C 1.215 178.678 177.584 -0.202 0.000 1.169 209 A CA 0.827 52.777 52.037 -0.146 0.000 0.724 209 A CB -0.713 18.229 19.000 -0.096 0.000 0.840 209 A HN 0.744 nan 8.150 nan 0.000 0.463 210 G N -2.642 105.981 108.800 -0.295 0.000 2.588 210 G HA2 0.369 4.329 3.960 -0.001 0.000 0.278 210 G HA3 0.369 4.329 3.960 -0.001 0.000 0.278 210 G C 0.656 175.085 174.900 -0.784 0.000 1.307 210 G CA 0.464 45.292 45.100 -0.453 0.000 1.016 210 G HN 0.504 nan 8.290 nan 0.000 0.503 211 R N -2.191 117.413 120.500 -1.492 0.000 2.198 211 R HA -0.235 4.105 4.340 -0.001 0.000 0.155 211 R C 2.063 178.204 176.300 -0.265 0.000 0.877 211 R CA 2.648 58.151 56.100 -0.995 0.000 1.870 211 R CB -1.864 27.970 30.300 -0.777 0.000 0.812 211 R HN 0.538 nan 8.270 nan 0.000 0.662 212 S N -0.588 114.974 115.700 -0.231 0.000 2.446 212 S HA 0.123 4.592 4.470 -0.001 0.000 0.225 212 S C 1.413 176.013 174.600 -0.001 0.000 1.016 212 S CA 0.830 58.987 58.200 -0.071 0.000 0.943 212 S CB -0.011 63.139 63.200 -0.082 0.000 0.786 212 S HN 0.351 nan 8.310 nan 0.000 0.508 213 R N 0.430 120.907 120.500 -0.039 0.000 2.062 213 R HA 0.083 4.422 4.340 -0.001 0.000 0.226 213 R C 1.821 178.274 176.300 0.255 0.000 1.125 213 R CA 0.815 56.967 56.100 0.086 0.000 0.966 213 R CB -1.145 29.201 30.300 0.077 0.000 0.861 213 R HN 0.490 nan 8.270 nan 0.000 0.433 214 W N 1.389 122.734 121.300 0.075 0.000 2.341 214 W HA -0.070 4.590 4.660 -0.000 0.000 0.283 214 W C 1.499 178.088 176.519 0.117 0.000 1.215 214 W CA 0.545 57.951 57.345 0.102 0.000 1.211 214 W CB -0.745 28.776 29.460 0.101 0.000 1.131 214 W HN 0.023 nan 8.180 nan 0.000 0.552 215 L N 0.150 121.560 121.223 0.312 0.000 2.653 215 L HA 0.314 4.654 4.340 -0.001 0.000 0.232 215 L C 1.700 178.677 176.870 0.180 0.000 1.169 215 L CA 0.517 55.494 54.840 0.229 0.000 0.951 215 L CB -1.004 41.167 42.059 0.186 0.000 1.181 215 L HN 0.161 nan 8.230 nan 0.000 0.460 216 G N 1.158 110.067 108.800 0.182 0.000 2.153 216 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.252 216 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.252 216 G C 0.291 175.267 174.900 0.127 0.000 0.994 216 G CA -0.074 45.113 45.100 0.145 0.000 0.698 216 G HN 0.457 nan 8.290 nan 0.000 0.521 217 R N 0.713 121.286 120.500 0.121 0.000 2.239 217 R HA 0.356 4.696 4.340 -0.001 0.000 0.332 217 R C 0.740 177.099 176.300 0.098 0.000 0.988 217 R CA -0.875 55.292 56.100 0.111 0.000 0.859 217 R CB 0.822 31.181 30.300 0.098 0.000 1.148 217 R HN 0.151 nan 8.270 nan 0.000 0.482 218 R N 2.773 123.349 120.500 0.127 0.000 2.774 218 R HA 0.165 4.505 4.340 -0.001 0.000 0.269 218 R C -1.936 174.401 176.300 0.062 0.000 1.068 218 R CA -1.523 54.651 56.100 0.123 0.000 1.180 218 R CB -0.093 30.322 30.300 0.191 0.000 1.077 218 R HN 0.433 nan 8.270 nan 0.000 0.513 219 P HA 0.002 nan 4.420 nan 0.000 0.269 219 P C -0.903 176.190 177.300 -0.345 0.000 1.209 219 P CA 0.298 63.346 63.100 -0.087 0.000 0.776 219 P CB 0.465 32.143 31.700 -0.036 0.000 0.876 220 H N 1.169 119.877 119.070 -0.605 0.000 2.595 220 H HA 0.391 4.946 4.556 -0.001 0.000 0.313 220 H C -0.441 174.519 175.328 -0.615 0.000 1.023 220 H CA -1.077 54.282 56.048 -1.149 0.000 1.218 220 H CB 1.077 30.373 29.762 -0.777 0.000 1.403 220 H HN 0.206 nan 8.280 nan 0.000 0.477 221 V N 6.493 126.277 119.914 -0.217 0.000 2.432 221 V HA 0.354 4.473 4.120 -0.001 0.000 0.275 221 V C 0.005 176.135 176.094 0.060 0.000 1.043 221 V CA -0.606 61.691 62.300 -0.004 0.000 0.925 221 V CB 0.624 32.486 31.823 0.065 0.000 0.985 221 V HN 0.827 nan 8.190 nan 0.000 0.466 222 R N 4.717 125.177 120.500 -0.066 0.000 2.679 222 R HA 0.256 4.596 4.340 -0.001 0.000 0.268 222 R C 1.594 177.762 176.300 -0.220 0.000 1.044 222 R CA 0.460 56.476 56.100 -0.139 0.000 1.105 222 R CB 0.338 30.553 30.300 -0.142 0.000 0.989 222 R HN 0.962 nan 8.270 nan 0.000 0.447 223 G N 1.916 110.430 108.800 -0.477 0.000 2.587 223 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.217 223 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.217 223 G C 0.383 175.049 174.900 -0.389 0.000 1.240 223 G CA 0.695 45.168 45.100 -1.046 0.000 0.794 223 G HN 0.722 nan 8.290 nan 0.000 0.580 224 A N -0.035 122.687 122.820 -0.164 0.000 2.770 224 A HA 0.588 4.908 4.320 -0.001 0.000 0.292 224 A C 1.026 178.567 177.584 -0.072 0.000 1.604 224 A CA 1.229 53.233 52.037 -0.054 0.000 1.271 224 A CB -0.638 18.343 19.000 -0.033 0.000 1.075 224 A HN 1.675 nan 8.150 nan 0.000 0.573 225 A N 2.096 124.878 122.820 -0.064 0.000 2.380 225 A HA 0.212 4.532 4.320 -0.001 0.000 0.178 225 A C 0.615 178.180 177.584 -0.031 0.000 2.395 225 A CA 0.319 52.328 52.037 -0.047 0.000 1.371 225 A CB -0.712 18.255 19.000 -0.056 0.000 1.141 225 A HN 0.564 nan 8.150 nan 0.000 0.399 226 M N 0.476 120.054 119.600 -0.036 0.000 2.278 226 M HA 0.419 4.899 4.480 -0.001 0.000 0.227 226 M C -0.098 176.202 176.300 0.001 0.000 1.138 226 M CA -0.389 54.905 55.300 -0.010 0.000 1.014 226 M CB 0.108 32.709 32.600 0.001 0.000 1.289 226 M HN 0.363 nan 8.290 nan 0.000 0.567 227 N N -0.798 117.908 118.700 0.010 0.000 2.457 227 N HA 0.373 5.113 4.740 -0.001 0.000 0.290 227 N C -2.316 173.204 175.510 0.018 0.000 1.232 227 N CA -1.368 51.688 53.050 0.011 0.000 0.852 227 N CB 0.212 38.702 38.487 0.005 0.000 1.313 227 N HN 0.156 nan 8.380 nan 0.000 0.522 228 P HA -0.252 nan 4.420 nan 0.000 0.219 228 P C 0.964 178.266 177.300 0.003 0.000 1.158 228 P CA 1.379 64.488 63.100 0.014 0.000 0.895 228 P CB 0.120 31.825 31.700 0.009 0.000 0.792 229 V N -0.789 119.125 119.914 -0.000 0.000 2.594 229 V HA -0.205 3.915 4.120 -0.001 0.000 0.253 229 V C 1.856 177.939 176.094 -0.018 0.000 1.069 229 V CA 2.012 64.307 62.300 -0.008 0.000 1.082 229 V CB -1.150 30.670 31.823 -0.004 0.000 0.680 229 V HN 0.140 nan 8.190 nan 0.000 0.469 230 D N -1.611 118.784 120.400 -0.008 0.000 2.146 230 D HA 0.032 4.672 4.640 -0.001 0.000 0.209 230 D C 0.937 177.217 176.300 -0.033 0.000 0.973 230 D CA 1.094 55.086 54.000 -0.014 0.000 0.860 230 D CB 0.148 40.953 40.800 0.010 0.000 1.015 230 D HN 0.463 nan 8.370 nan 0.000 0.465 231 H N -0.465 118.528 119.070 -0.129 0.000 2.855 231 H HA 0.188 4.744 4.556 -0.001 0.000 0.363 231 H C -1.949 173.296 175.328 -0.139 0.000 1.185 231 H CA -1.584 54.347 56.048 -0.196 0.000 1.174 231 H CB 3.004 32.648 29.762 -0.197 0.000 1.857 231 H HN -0.241 nan 8.280 nan 0.000 0.565 232 P HA -0.005 nan 4.420 nan 0.000 0.226 232 P C 0.683 178.126 177.300 0.239 0.000 1.161 232 P CA 1.103 64.222 63.100 0.031 0.000 0.804 232 P CB 0.503 32.157 31.700 -0.075 0.000 0.829 233 H N -0.268 118.951 119.070 0.249 0.000 2.546 233 H HA 0.091 4.646 4.556 -0.001 0.000 0.277 233 H C 1.578 176.909 175.328 0.004 0.000 1.004 233 H CA -0.337 55.752 56.048 0.068 0.000 1.231 233 H CB -0.078 29.664 29.762 -0.033 0.000 1.382 233 H HN 0.178 nan 8.280 nan 0.000 0.580 234 G N 0.264 109.154 108.800 0.150 0.000 2.680 234 G HA2 0.245 4.205 3.960 -0.001 0.000 0.274 234 G HA3 0.245 4.205 3.960 -0.001 0.000 0.274 234 G C 0.548 175.471 174.900 0.038 0.000 1.292 234 G CA 0.108 45.245 45.100 0.061 0.000 1.007 234 G HN 0.591 nan 8.290 nan 0.000 0.578 235 G N -1.953 106.858 108.800 0.018 0.000 2.752 235 G HA2 0.480 4.440 3.960 -0.001 0.000 0.234 235 G HA3 0.480 4.440 3.960 -0.001 0.000 0.234 235 G C 0.723 175.623 174.900 0.001 0.000 1.367 235 G CA 0.625 45.730 45.100 0.009 0.000 0.879 235 G HN 2.906 nan 8.290 nan 0.000 0.563 236 G N -1.175 107.624 108.800 -0.002 0.000 3.391 236 G HA2 0.272 4.231 3.960 -0.001 0.000 0.683 236 G HA3 0.272 4.231 3.960 -0.001 0.000 0.683 236 G C -0.279 174.615 174.900 -0.011 0.000 1.071 236 G CA 0.589 45.684 45.100 -0.008 0.000 0.904 236 G HN 1.054 nan 8.290 nan 0.000 0.452 237 E N 0.783 120.977 120.200 -0.010 0.000 2.328 237 E HA 0.455 4.804 4.350 -0.001 0.000 0.265 237 E C 0.992 177.584 176.600 -0.013 0.000 1.057 237 E CA 1.103 57.497 56.400 -0.010 0.000 0.916 237 E CB 0.911 30.606 29.700 -0.008 0.000 0.993 237 E HN 2.093 nan 8.360 nan 0.000 0.446 238 G N 3.380 112.171 108.800 -0.014 0.000 2.981 238 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.686 238 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.686 238 G C -0.076 174.812 174.900 -0.020 0.000 1.068 238 G CA -0.273 44.817 45.100 -0.016 0.000 0.806 238 G HN 0.734 nan 8.290 nan 0.000 0.568 239 R N 0.836 121.322 120.500 -0.024 0.000 2.538 239 R HA 0.435 4.775 4.340 -0.001 0.000 0.273 239 R C 0.645 176.925 176.300 -0.032 0.000 0.967 239 R CA 0.956 57.039 56.100 -0.030 0.000 1.101 239 R CB 0.303 30.583 30.300 -0.033 0.000 0.908 239 R HN 1.990 nan 8.270 nan 0.000 0.411 240 A N 3.529 126.326 122.820 -0.038 0.000 2.475 240 A HA 0.721 5.040 4.320 -0.001 0.000 0.281 240 A C -2.329 175.219 177.584 -0.060 0.000 1.263 240 A CA -1.336 50.675 52.037 -0.042 0.000 0.776 240 A CB 1.320 20.298 19.000 -0.036 0.000 1.347 240 A HN 0.824 nan 8.150 nan 0.000 0.443 241 P HA 0.582 nan 4.420 nan 0.000 0.199 241 P C -0.188 177.031 177.300 -0.134 0.000 1.855 241 P CA -0.416 62.627 63.100 -0.095 0.000 1.268 241 P CB 1.188 32.844 31.700 -0.073 0.000 1.630 242 R N 1.639 122.019 120.500 -0.199 0.000 3.987 242 R HA -0.173 4.167 4.340 -0.001 0.000 0.298 242 R C 1.148 177.369 176.300 -0.132 0.000 0.268 242 R CA 2.609 58.532 56.100 -0.295 0.000 1.023 242 R CB -2.145 27.936 30.300 -0.364 0.000 0.974 242 R HN 0.670 nan 8.270 nan 0.000 0.570 243 G N -0.246 108.492 108.800 -0.103 0.000 3.216 243 G HA2 0.078 4.038 3.960 -0.001 0.000 0.221 243 G HA3 0.078 4.038 3.960 -0.001 0.000 0.221 243 G C -0.677 174.204 174.900 -0.032 0.000 0.949 243 G CA 0.218 45.290 45.100 -0.046 0.000 0.952 243 G HN 0.523 nan 8.290 nan 0.000 0.657 244 R N -0.243 120.226 120.500 -0.052 0.000 1.046 244 R HA -0.092 4.247 4.340 -0.001 0.000 0.427 244 R C -3.233 173.076 176.300 0.015 0.000 1.360 244 R CA 0.914 57.001 56.100 -0.021 0.000 1.198 244 R CB -0.685 29.610 30.300 -0.008 0.000 3.457 244 R HN 0.309 nan 8.270 nan 0.000 0.507 245 P HA 0.356 nan 4.420 nan 0.000 0.305 245 P C -2.663 174.691 177.300 0.089 0.000 1.528 245 P CA -1.628 61.495 63.100 0.038 0.000 1.157 245 P CB 1.921 33.648 31.700 0.044 0.000 1.084 246 P HA -0.075 nan 4.420 nan 0.000 0.210 246 P C -0.458 176.987 177.300 0.241 0.000 0.974 246 P CA 1.468 64.689 63.100 0.202 0.000 0.899 246 P CB -0.506 31.261 31.700 0.112 0.000 0.907 247 A N 2.733 125.761 122.820 0.347 0.000 2.387 247 A HA 0.795 5.115 4.320 -0.001 0.000 0.303 247 A C 0.268 177.636 177.584 -0.359 0.000 1.145 247 A CA -0.061 51.964 52.037 -0.020 0.000 0.801 247 A CB 1.440 20.420 19.000 -0.033 0.000 1.342 247 A HN 0.407 nan 8.150 nan 0.000 0.440 248 S N -0.019 115.287 115.700 -0.656 0.000 2.745 248 S HA 0.595 5.064 4.470 -0.001 0.000 0.292 248 S C -1.760 172.145 174.600 -1.158 0.000 1.133 248 S CA -0.896 56.729 58.200 -0.958 0.000 0.998 248 S CB 1.261 63.449 63.200 -1.687 0.000 1.087 248 S HN 0.468 nan 8.310 nan 0.000 0.551 249 P HA -0.090 nan 4.420 nan 0.000 0.221 249 P C 0.741 177.346 177.300 -1.159 0.000 1.145 249 P CA 1.282 63.441 63.100 -1.567 0.000 0.795 249 P CB -0.065 30.775 31.700 -1.434 0.000 0.775 250 W N -0.784 120.220 121.300 -0.494 0.000 2.863 250 W HA 0.263 4.922 4.660 -0.001 0.000 0.258 250 W C 1.649 178.052 176.519 -0.192 0.000 1.298 250 W CA 1.161 58.359 57.345 -0.246 0.000 1.451 250 W CB -0.535 28.915 29.460 -0.017 0.000 1.107 250 W HN 0.211 nan 8.180 nan 0.000 0.641 251 G N -0.696 107.982 108.800 -0.204 0.000 2.699 251 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.198 251 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.198 251 G C 0.117 175.038 174.900 0.035 0.000 1.033 251 G CA -0.287 44.779 45.100 -0.056 0.000 0.728 251 G HN 0.089 nan 8.290 nan 0.000 0.484 252 W N 2.813 124.165 121.300 0.088 0.000 2.158 252 W HA 0.623 5.283 4.660 -0.001 0.000 0.339 252 W C 0.269 176.832 176.519 0.073 0.000 1.294 252 W CA -0.426 56.966 57.345 0.079 0.000 1.231 252 W CB -0.127 29.390 29.460 0.094 0.000 1.143 252 W HN 0.288 nan 8.180 nan 0.000 0.571 253 Q N 1.068 121.081 119.800 0.355 0.000 2.421 253 Q HA 0.057 4.396 4.340 -0.001 0.000 0.255 253 Q C 0.726 176.948 176.000 0.369 0.000 1.013 253 Q CA 0.348 56.299 55.803 0.247 0.000 0.895 253 Q CB 0.924 29.773 28.738 0.185 0.000 1.271 253 Q HN 0.602 nan 8.270 nan 0.000 0.460 254 T N -0.262 114.441 114.554 0.248 0.000 3.043 254 T HA 0.086 4.436 4.350 -0.001 0.000 0.272 254 T C -0.393 174.429 174.700 0.204 0.000 0.990 254 T CA -0.157 62.118 62.100 0.293 0.000 0.897 254 T CB 0.384 69.364 68.868 0.186 0.000 1.111 254 T HN 0.191 nan 8.240 nan 0.000 0.529 255 K N 1.534 122.027 120.400 0.155 0.000 2.464 255 K HA 0.573 4.893 4.320 -0.001 0.000 0.252 255 K C 0.893 177.552 176.600 0.097 0.000 1.000 255 K CA 0.127 56.480 56.287 0.110 0.000 0.951 255 K CB 0.833 33.382 32.500 0.083 0.000 1.183 255 K HN 0.320 nan 8.250 nan 0.000 0.445 256 G N 2.681 111.536 108.800 0.090 0.000 3.922 256 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.208 256 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.208 256 G C 0.081 175.023 174.900 0.071 0.000 1.491 256 G CA -0.458 44.685 45.100 0.070 0.000 1.017 256 G HN 0.504 nan 8.290 nan 0.000 0.603 257 L N 2.153 123.429 121.223 0.087 0.000 2.884 257 L HA 0.033 4.373 4.340 -0.001 0.000 0.294 257 L C 0.771 177.668 176.870 0.044 0.000 1.164 257 L CA 0.680 55.566 54.840 0.076 0.000 0.918 257 L CB 0.126 42.255 42.059 0.118 0.000 1.281 257 L HN 0.433 nan 8.230 nan 0.000 0.478 258 K N 2.995 123.406 120.400 0.018 0.000 2.185 258 K HA 0.128 4.448 4.320 -0.001 0.000 0.271 258 K C 0.629 177.205 176.600 -0.040 0.000 1.013 258 K CA -0.291 55.992 56.287 -0.007 0.000 0.943 258 K CB 1.540 34.037 32.500 -0.005 0.000 0.998 258 K HN 0.571 nan 8.250 nan 0.000 0.468 259 T N 1.298 115.813 114.554 -0.064 0.000 3.056 259 T HA 0.002 4.351 4.350 -0.001 0.000 0.243 259 T C -0.051 174.594 174.700 -0.091 0.000 0.995 259 T CA 0.006 62.039 62.100 -0.111 0.000 1.091 259 T CB 0.196 68.961 68.868 -0.171 0.000 0.990 259 T HN 0.675 nan 8.240 nan 0.000 0.464 260 R N 2.619 123.080 120.500 -0.065 0.000 2.538 260 R HA 0.029 4.369 4.340 -0.001 0.000 0.273 260 R C -0.072 176.200 176.300 -0.048 0.000 0.967 260 R CA 0.243 56.311 56.100 -0.053 0.000 1.101 260 R CB 0.021 30.300 30.300 -0.034 0.000 0.908 260 R HN 0.056 nan 8.270 nan 0.000 0.411 261 K N 3.056 123.428 120.400 -0.046 0.000 2.491 261 K HA -0.152 4.167 4.320 -0.001 0.000 0.279 261 K C 0.906 177.489 176.600 -0.029 0.000 1.026 261 K CA 0.333 56.596 56.287 -0.039 0.000 1.070 261 K CB 0.442 32.921 32.500 -0.034 0.000 0.887 261 K HN 0.716 nan 8.250 nan 0.000 0.481 262 R N 3.321 123.805 120.500 -0.027 0.000 2.205 262 R HA -0.179 4.160 4.340 -0.001 0.000 0.221 262 R C 0.896 177.185 176.300 -0.019 0.000 1.101 262 R CA 2.048 58.135 56.100 -0.022 0.000 0.869 262 R CB -0.054 30.234 30.300 -0.020 0.000 0.815 262 R HN 0.599 nan 8.270 nan 0.000 0.434 263 R N 1.281 121.771 120.500 -0.018 0.000 2.526 263 R HA -0.001 4.338 4.340 -0.001 0.000 0.223 263 R C 0.019 176.312 176.300 -0.012 0.000 1.250 263 R CA 0.072 56.162 56.100 -0.016 0.000 1.227 263 R CB -0.272 30.019 30.300 -0.015 0.000 1.109 263 R HN 0.157 nan 8.270 nan 0.000 0.499 264 K N 2.419 122.813 120.400 -0.010 0.000 2.412 264 K HA 0.033 4.352 4.320 -0.001 0.000 0.281 264 K C -1.327 175.279 176.600 0.010 0.000 1.027 264 K CA -1.296 54.991 56.287 -0.000 0.000 0.989 264 K CB 0.772 33.272 32.500 0.000 0.000 0.935 264 K HN -0.078 nan 8.250 nan 0.000 0.475 265 P HA -0.091 nan 4.420 nan 0.000 0.230 265 P C 0.900 178.266 177.300 0.110 0.000 1.158 265 P CA 0.780 63.907 63.100 0.045 0.000 0.769 265 P CB 0.374 32.108 31.700 0.058 0.000 0.807 266 S N -0.772 114.996 115.700 0.113 0.000 2.453 266 S HA 0.010 4.480 4.470 -0.001 0.000 0.231 266 S C 1.129 175.835 174.600 0.177 0.000 1.005 266 S CA 0.170 58.481 58.200 0.185 0.000 0.949 266 S CB -0.540 62.714 63.200 0.089 0.000 0.774 266 S HN 0.166 nan 8.310 nan 0.000 0.510 267 S N 0.573 116.309 115.700 0.060 0.000 2.606 267 S HA 0.328 4.797 4.470 -0.001 0.000 0.257 267 S C 0.704 175.255 174.600 -0.082 0.000 1.327 267 S CA -0.384 57.819 58.200 0.004 0.000 0.984 267 S CB 0.140 63.327 63.200 -0.023 0.000 0.941 267 S HN 0.564 nan 8.310 nan 0.000 0.576 268 R N -1.036 119.386 120.500 -0.130 0.000 3.878 268 R HA -0.159 4.181 4.340 -0.001 0.000 0.330 268 R C -0.855 175.152 176.300 -0.489 0.000 1.186 268 R CA 0.681 56.609 56.100 -0.286 0.000 0.885 268 R CB -1.501 28.577 30.300 -0.369 0.000 1.377 268 R HN 0.600 nan 8.270 nan 0.000 0.523 269 F N -1.310 118.596 119.950 -0.074 0.000 3.031 269 F HA 0.245 4.771 4.527 -0.001 0.000 0.365 269 F C 0.286 176.017 175.800 -0.116 0.000 1.128 269 F CA -0.428 57.490 58.000 -0.135 0.000 1.068 269 F CB 0.542 39.442 39.000 -0.167 0.000 1.280 269 F HN -0.035 nan 8.300 nan 0.000 0.529 270 I N -0.464 120.149 120.570 0.073 0.000 3.100 270 I HA 0.661 4.830 4.170 -0.001 0.000 0.312 270 I C -0.042 176.077 176.117 0.005 0.000 1.063 270 I CA -2.002 59.316 61.300 0.030 0.000 1.031 270 I CB 1.439 39.454 38.000 0.025 0.000 1.243 270 I HN 0.112 nan 8.210 nan 0.000 0.483 271 I N -0.498 120.074 120.570 0.002 0.000 2.645 271 I HA 0.781 4.950 4.170 -0.001 0.000 0.305 271 I C -0.575 175.542 176.117 -0.000 0.000 1.690 271 I CA -0.178 61.121 61.300 -0.002 0.000 0.771 271 I CB -0.305 37.694 38.000 -0.003 0.000 1.879 271 I HN 1.033 nan 8.210 nan 0.000 0.536 272 A N 0.000 122.820 122.820 0.000 0.000 2.254 272 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 272 A CA 0.000 52.038 52.037 0.002 0.000 0.836 272 A CB 0.000 19.002 19.000 0.003 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486