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 1g8w_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNDIYFNFQR FNETNLILQR DASVSSSGQL RLTNLNGNGE PRVGSLGRAF DATA SEQUENCE YSAPIQIWDN TTGTVASFAT SFTFNIQVPN NAGPADGLAF ALVPVGSQPK DATA SEQUENCE DKGGFLGLFD GSNSNFHTVA VEFDTLYNKD WDPTERHIGI DVNSIRSIKT DATA SEQUENCE TRWDFVNGEN AEVLITYDSS TNLLVASLVY PSQKTSFIVS DTVDLKSVLP DATA SEQUENCE EWVSVGFSAT TGINKGNVET NDVLSWSFAS KLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.619 174.600 0.031 0.000 1.055 1 S CA 0.000 58.214 58.200 0.023 0.000 1.107 1 S CB 0.000 63.210 63.200 0.016 0.000 0.593 2 N N 2.503 121.224 118.700 0.034 0.000 2.609 2 N HA 0.287 5.025 4.740 -0.004 0.000 0.234 2 N C -1.375 174.167 175.510 0.053 0.000 1.001 2 N CA -0.597 52.481 53.050 0.047 0.000 0.926 2 N CB 0.679 39.193 38.487 0.045 0.000 1.130 2 N HN 0.478 nan 8.380 nan 0.000 0.510 3 D N 1.554 121.989 120.400 0.060 0.000 2.340 3 D HA 0.476 5.113 4.640 -0.004 0.000 0.251 3 D C -0.260 176.101 176.300 0.103 0.000 1.080 3 D CA -0.213 53.826 54.000 0.065 0.000 0.971 3 D CB 1.948 42.773 40.800 0.042 0.000 1.137 3 D HN 0.239 nan 8.370 nan 0.000 0.475 4 I N 0.418 121.057 120.570 0.115 0.000 2.722 4 I HA 0.444 4.612 4.170 -0.004 0.000 0.292 4 I C -2.325 173.872 176.117 0.133 0.000 1.267 4 I CA -0.785 60.611 61.300 0.159 0.000 1.036 4 I CB 1.944 40.076 38.000 0.220 0.000 1.281 4 I HN 0.360 nan 8.210 nan 0.000 0.423 5 Y N 8.349 128.625 120.300 -0.041 0.000 2.436 5 Y HA 0.703 5.251 4.550 -0.003 0.000 0.327 5 Y C -2.183 173.627 175.900 -0.150 0.000 1.138 5 Y CA -1.174 56.811 58.100 -0.191 0.000 1.042 5 Y CB 1.408 39.778 38.460 -0.150 0.000 1.302 5 Y HN 0.554 nan 8.280 nan 0.000 0.439 6 F N 2.947 122.167 119.950 -1.217 0.000 2.645 6 F HA 0.745 5.270 4.527 -0.004 0.000 0.310 6 F C -1.890 173.018 175.800 -1.487 0.000 1.102 6 F CA -1.338 55.868 58.000 -1.323 0.000 0.952 6 F CB 1.845 40.145 39.000 -1.166 0.000 1.326 6 F HN 0.466 nan 8.300 nan 0.000 0.456 7 N N 1.200 119.384 118.700 -0.861 0.000 2.519 7 N HA 0.526 5.264 4.740 -0.004 0.000 0.291 7 N C -2.417 172.881 175.510 -0.353 0.000 1.107 7 N CA -0.451 52.263 53.050 -0.560 0.000 0.904 7 N CB 1.076 39.394 38.487 -0.280 0.000 1.500 7 N HN 0.540 nan 8.380 nan 0.000 0.510 8 F N 1.933 121.820 119.950 -0.106 0.000 2.375 8 F HA 0.409 4.934 4.527 -0.004 0.000 0.361 8 F C 1.344 177.017 175.800 -0.211 0.000 1.117 8 F CA -0.633 57.211 58.000 -0.261 0.000 1.037 8 F CB 2.068 40.711 39.000 -0.595 0.000 1.192 8 F HN 0.543 nan 8.300 nan 0.000 0.452 9 Q N 0.666 120.504 119.800 0.063 0.000 2.319 9 Q HA 0.173 4.510 4.340 -0.004 0.000 0.202 9 Q C 0.100 176.138 176.000 0.064 0.000 0.896 9 Q CA 0.011 55.859 55.803 0.075 0.000 0.942 9 Q CB 0.970 29.755 28.738 0.078 0.000 1.083 9 Q HN 0.308 nan 8.270 nan 0.000 0.510 10 R N -0.305 120.182 120.500 -0.020 0.000 2.523 10 R HA 0.332 4.670 4.340 -0.004 0.000 0.278 10 R C -1.938 174.294 176.300 -0.114 0.000 1.150 10 R CA -0.605 55.511 56.100 0.025 0.000 0.987 10 R CB -0.072 30.253 30.300 0.042 0.000 1.232 10 R HN 0.069 nan 8.270 nan 0.000 0.424 11 F N 2.669 122.639 119.950 0.034 0.000 2.370 11 F HA 0.621 5.146 4.527 -0.004 0.000 0.324 11 F C 1.276 177.024 175.800 -0.086 0.000 1.116 11 F CA -0.184 57.783 58.000 -0.055 0.000 1.123 11 F CB 1.179 40.176 39.000 -0.004 0.000 1.238 11 F HN 0.556 nan 8.300 nan 0.000 0.536 12 N N 0.758 119.479 118.700 0.036 0.000 2.367 12 N HA 0.041 4.778 4.740 -0.004 0.000 0.278 12 N C 0.099 175.598 175.510 -0.019 0.000 1.117 12 N CA -0.345 52.700 53.050 -0.010 0.000 0.867 12 N CB 1.769 40.216 38.487 -0.067 0.000 1.649 12 N HN 0.714 nan 8.380 nan 0.000 0.479 13 E N 1.235 121.432 120.200 -0.006 0.000 2.478 13 E HA -0.097 4.250 4.350 -0.004 0.000 0.198 13 E C 1.172 177.752 176.600 -0.032 0.000 1.046 13 E CA 1.058 57.452 56.400 -0.010 0.000 0.870 13 E CB -0.532 29.163 29.700 -0.008 0.000 0.818 13 E HN 0.712 nan 8.360 nan 0.000 0.527 14 T N 0.529 115.053 114.554 -0.049 0.000 3.035 14 T HA -0.102 4.246 4.350 -0.004 0.000 0.268 14 T C 1.113 175.766 174.700 -0.078 0.000 1.109 14 T CA 1.022 63.089 62.100 -0.055 0.000 1.119 14 T CB -0.389 68.450 68.868 -0.049 0.000 0.900 14 T HN 0.231 nan 8.240 nan 0.000 0.503 15 N N 0.296 118.933 118.700 -0.104 0.000 2.416 15 N HA 0.305 5.043 4.740 -0.004 0.000 0.267 15 N C -0.879 174.560 175.510 -0.118 0.000 1.294 15 N CA -0.519 52.445 53.050 -0.144 0.000 0.891 15 N CB 0.092 38.500 38.487 -0.131 0.000 1.238 15 N HN 0.278 nan 8.380 nan 0.000 0.508 16 L N 0.496 121.691 121.223 -0.046 0.000 2.388 16 L HA 0.597 4.934 4.340 -0.004 0.000 0.264 16 L C -0.691 176.201 176.870 0.038 0.000 0.998 16 L CA -0.799 54.070 54.840 0.049 0.000 0.817 16 L CB 2.394 44.507 42.059 0.089 0.000 1.338 16 L HN 0.058 nan 8.230 nan 0.000 0.414 17 I N 4.205 124.833 120.570 0.097 0.000 2.328 17 I HA 0.359 4.527 4.170 -0.004 0.000 0.287 17 I C -0.721 175.454 176.117 0.097 0.000 1.012 17 I CA -0.376 60.984 61.300 0.101 0.000 1.195 17 I CB 0.800 38.902 38.000 0.169 0.000 1.350 17 I HN 0.273 nan 8.210 nan 0.000 0.464 18 L N 6.884 128.132 121.223 0.041 0.000 2.309 18 L HA 0.507 4.845 4.340 -0.004 0.000 0.282 18 L C -0.331 176.548 176.870 0.015 0.000 1.036 18 L CA -0.586 54.256 54.840 0.003 0.000 0.806 18 L CB 1.321 43.369 42.059 -0.019 0.000 1.220 18 L HN 0.550 nan 8.230 nan 0.000 0.429 19 Q N 3.387 123.186 119.800 -0.001 0.000 2.337 19 Q HA 0.514 4.852 4.340 -0.004 0.000 0.270 19 Q C -0.512 175.478 176.000 -0.017 0.000 1.043 19 Q CA -0.835 54.975 55.803 0.012 0.000 0.794 19 Q CB 2.715 31.488 28.738 0.060 0.000 1.281 19 Q HN 0.508 nan 8.270 nan 0.000 0.446 20 R N 0.904 121.397 120.500 -0.013 0.000 3.982 20 R HA -0.210 4.128 4.340 -0.004 0.000 0.360 20 R C 0.150 176.433 176.300 -0.028 0.000 0.241 20 R CA 1.698 57.787 56.100 -0.019 0.000 1.177 20 R CB -1.382 28.906 30.300 -0.021 0.000 1.024 20 R HN 0.830 nan 8.270 nan 0.000 0.550 21 D N 1.755 122.134 120.400 -0.035 0.000 2.378 21 D HA 0.151 4.789 4.640 -0.004 0.000 0.227 21 D C 0.630 176.897 176.300 -0.055 0.000 1.012 21 D CA 0.952 54.929 54.000 -0.039 0.000 0.905 21 D CB -0.284 40.495 40.800 -0.036 0.000 0.895 21 D HN 0.518 nan 8.370 nan 0.000 0.532 22 A N 0.895 123.674 122.820 -0.068 0.000 2.483 22 A HA 0.412 4.729 4.320 -0.004 0.000 0.238 22 A C 0.705 178.244 177.584 -0.076 0.000 1.070 22 A CA 0.066 52.047 52.037 -0.093 0.000 0.770 22 A CB 0.272 19.203 19.000 -0.115 0.000 1.008 22 A HN 0.196 nan 8.150 nan 0.000 0.497 23 S N -0.271 115.375 115.700 -0.089 0.000 2.595 23 S HA 0.541 5.009 4.470 -0.004 0.000 0.270 23 S C -1.252 173.301 174.600 -0.077 0.000 1.145 23 S CA -0.677 57.484 58.200 -0.065 0.000 0.825 23 S CB 0.962 64.133 63.200 -0.048 0.000 1.107 23 S HN 1.114 nan 8.310 nan 0.000 0.461 24 V N 2.996 122.882 119.914 -0.046 0.000 2.357 24 V HA 0.624 4.742 4.120 -0.004 0.000 0.284 24 V C 0.866 176.954 176.094 -0.010 0.000 1.018 24 V CA -0.239 62.044 62.300 -0.029 0.000 0.841 24 V CB 0.967 32.800 31.823 0.017 0.000 0.991 24 V HN 1.138 nan 8.190 nan 0.000 0.437 25 S N 3.599 119.293 115.700 -0.010 0.000 2.580 25 S HA 0.038 4.505 4.470 -0.004 0.000 0.266 25 S C 1.560 176.171 174.600 0.018 0.000 1.354 25 S CA 0.190 58.391 58.200 0.002 0.000 1.008 25 S CB 0.891 64.093 63.200 0.004 0.000 0.898 25 S HN 1.077 nan 8.310 nan 0.000 0.555 26 S N 0.653 116.362 115.700 0.016 0.000 2.419 26 S HA -0.117 4.351 4.470 -0.004 0.000 0.233 26 S C 1.634 176.252 174.600 0.030 0.000 1.016 26 S CA 0.810 59.022 58.200 0.020 0.000 0.974 26 S CB -1.140 62.069 63.200 0.014 0.000 0.786 26 S HN 1.109 nan 8.310 nan 0.000 0.492 27 S N 0.414 116.135 115.700 0.035 0.000 2.650 27 S HA 0.471 4.939 4.470 -0.004 0.000 0.219 27 S C 1.407 176.049 174.600 0.070 0.000 0.960 27 S CA 0.153 58.380 58.200 0.046 0.000 0.925 27 S CB -0.592 62.633 63.200 0.042 0.000 0.775 27 S HN 1.428 nan 8.310 nan 0.000 0.525 28 G N 0.619 109.467 108.800 0.080 0.000 2.137 28 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.237 28 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.237 28 G C -0.314 174.715 174.900 0.216 0.000 1.002 28 G CA -0.100 45.081 45.100 0.135 0.000 0.702 28 G HN 0.604 nan 8.290 nan 0.000 0.515 29 Q N -0.937 118.935 119.800 0.119 0.000 2.245 29 Q HA 0.637 4.975 4.340 -0.004 0.000 0.256 29 Q C -0.169 175.763 176.000 -0.113 0.000 0.942 29 Q CA -1.054 54.784 55.803 0.059 0.000 0.896 29 Q CB 2.129 30.880 28.738 0.022 0.000 1.272 29 Q HN 0.289 nan 8.270 nan 0.000 0.442 30 L N 3.501 124.474 121.223 -0.416 0.000 2.295 30 L HA 0.211 4.549 4.340 -0.004 0.000 0.288 30 L C -0.760 175.888 176.870 -0.371 0.000 1.079 30 L CA 0.383 54.876 54.840 -0.578 0.000 0.830 30 L CB 0.135 41.465 42.059 -1.214 0.000 1.200 30 L HN 0.456 nan 8.230 nan 0.000 0.438 31 R N 6.105 126.467 120.500 -0.231 0.000 2.233 31 R HA 0.248 4.585 4.340 -0.004 0.000 0.334 31 R C 0.744 176.945 176.300 -0.165 0.000 1.037 31 R CA -0.446 55.554 56.100 -0.165 0.000 0.920 31 R CB 0.809 31.050 30.300 -0.098 0.000 1.137 31 R HN 0.760 nan 8.270 nan 0.000 0.492 32 L N 1.070 122.180 121.223 -0.189 0.000 2.141 32 L HA -0.081 4.257 4.340 -0.004 0.000 0.209 32 L C 1.186 177.988 176.870 -0.114 0.000 1.094 32 L CA 1.202 55.940 54.840 -0.171 0.000 0.763 32 L CB -0.241 41.699 42.059 -0.199 0.000 0.908 32 L HN 0.603 nan 8.230 nan 0.000 0.437 33 T N -3.728 110.772 114.554 -0.090 0.000 2.908 33 T HA 0.364 4.712 4.350 -0.004 0.000 0.290 33 T C 0.148 174.821 174.700 -0.045 0.000 1.034 33 T CA -1.021 61.043 62.100 -0.060 0.000 1.010 33 T CB 1.867 70.707 68.868 -0.046 0.000 1.068 33 T HN -0.112 nan 8.240 nan 0.000 0.481 34 N N 0.681 119.361 118.700 -0.034 0.000 2.229 34 N HA 0.443 5.181 4.740 -0.004 0.000 0.242 34 N C -0.050 175.449 175.510 -0.017 0.000 1.327 34 N CA -0.159 52.876 53.050 -0.025 0.000 0.896 34 N CB 0.065 38.541 38.487 -0.019 0.000 1.129 34 N HN 0.620 nan 8.380 nan 0.000 0.490 35 L N -1.088 120.128 121.223 -0.012 0.000 2.441 35 L HA 0.465 4.802 4.340 -0.004 0.000 0.240 35 L C 0.018 176.885 176.870 -0.005 0.000 1.145 35 L CA -0.778 54.059 54.840 -0.007 0.000 1.025 35 L CB 1.420 43.475 42.059 -0.005 0.000 1.585 35 L HN 0.730 nan 8.230 nan 0.000 0.410 36 N N -1.293 117.406 118.700 -0.002 0.000 3.593 36 N HA 0.118 4.855 4.740 -0.004 0.000 0.357 36 N C -0.356 175.154 175.510 0.000 0.000 1.518 36 N CA -0.036 53.013 53.050 -0.001 0.000 0.823 36 N CB 0.477 38.964 38.487 -0.001 0.000 2.346 36 N HN 0.566 nan 8.380 nan 0.000 0.521 37 G N -0.831 107.970 108.800 0.001 0.000 2.750 37 G HA2 0.137 4.095 3.960 -0.004 0.000 0.250 37 G HA3 0.137 4.095 3.960 -0.004 0.000 0.250 37 G C 0.730 175.632 174.900 0.003 0.000 1.230 37 G CA 0.816 45.917 45.100 0.002 0.000 0.883 37 G HN 0.931 nan 8.290 nan 0.000 0.573 38 N N -0.691 118.011 118.700 0.004 0.000 2.030 38 N HA -0.304 4.433 4.740 -0.004 0.000 0.222 38 N C 1.265 176.779 175.510 0.006 0.000 0.773 38 N CA 3.189 56.242 53.050 0.005 0.000 3.553 38 N CB -1.331 37.160 38.487 0.005 0.000 0.757 38 N HN 2.275 nan 8.380 nan 0.000 0.362 39 G N 0.715 109.519 108.800 0.005 0.000 2.462 39 G HA2 -0.066 3.892 3.960 -0.004 0.000 0.124 39 G HA3 -0.066 3.892 3.960 -0.004 0.000 0.124 39 G C -0.787 174.118 174.900 0.008 0.000 1.062 39 G CA 0.061 45.164 45.100 0.006 0.000 0.764 39 G HN 0.493 nan 8.290 nan 0.000 0.485 40 E N 0.071 120.275 120.200 0.007 0.000 2.202 40 E HA 0.410 4.757 4.350 -0.004 0.000 0.272 40 E C -2.692 173.911 176.600 0.006 0.000 0.951 40 E CA -1.979 54.426 56.400 0.009 0.000 0.813 40 E CB 2.185 31.890 29.700 0.008 0.000 1.151 40 E HN 0.056 nan 8.360 nan 0.000 0.398 41 P HA 0.021 nan 4.420 nan 0.000 0.262 41 P C -0.076 177.225 177.300 0.001 0.000 1.199 41 P CA 0.289 63.391 63.100 0.005 0.000 0.763 41 P CB 0.347 32.053 31.700 0.010 0.000 0.790 42 R N 2.954 123.452 120.500 -0.003 0.000 2.734 42 R HA 0.177 4.515 4.340 -0.004 0.000 0.266 42 R C -0.451 175.848 176.300 -0.002 0.000 1.044 42 R CA -0.249 55.849 56.100 -0.003 0.000 1.128 42 R CB 0.320 30.616 30.300 -0.006 0.000 1.010 42 R HN 0.196 nan 8.270 nan 0.000 0.461 43 V N 2.784 122.698 119.914 -0.000 0.000 2.607 43 V HA 0.283 4.400 4.120 -0.004 0.000 0.289 43 V C 0.995 177.091 176.094 0.002 0.000 1.053 43 V CA 0.708 63.009 62.300 0.001 0.000 0.996 43 V CB 1.305 33.129 31.823 0.002 0.000 0.995 43 V HN 1.090 nan 8.190 nan 0.000 0.476 44 G N 3.484 112.287 108.800 0.005 0.000 2.273 44 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.280 44 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.280 44 G C 0.279 175.181 174.900 0.005 0.000 1.047 44 G CA 0.525 45.631 45.100 0.010 0.000 0.869 44 G HN 0.912 nan 8.290 nan 0.000 0.502 45 S N -0.975 114.724 115.700 -0.002 0.000 2.586 45 S HA 0.786 5.253 4.470 -0.004 0.000 0.274 45 S C -0.007 174.586 174.600 -0.013 0.000 1.281 45 S CA -0.296 57.898 58.200 -0.010 0.000 1.035 45 S CB 1.211 64.401 63.200 -0.017 0.000 0.962 45 S HN 1.133 nan 8.310 nan 0.000 0.512 46 L N 3.487 124.698 121.223 -0.020 0.000 2.505 46 L HA 0.785 5.123 4.340 -0.004 0.000 0.266 46 L C -0.547 176.297 176.870 -0.043 0.000 0.954 46 L CA -0.180 54.644 54.840 -0.027 0.000 0.852 46 L CB 1.544 43.593 42.059 -0.015 0.000 1.282 46 L HN 0.831 nan 8.230 nan 0.000 0.403 47 G N 4.442 113.203 108.800 -0.065 0.000 2.719 47 G HA2 0.677 4.635 3.960 -0.004 0.000 0.298 47 G HA3 0.677 4.635 3.960 -0.004 0.000 0.298 47 G C -1.800 173.023 174.900 -0.128 0.000 1.411 47 G CA -0.703 44.345 45.100 -0.086 0.000 0.991 47 G HN 0.566 nan 8.290 nan 0.000 0.509 48 R N 0.035 120.446 120.500 -0.149 0.000 2.795 48 R HA 0.843 5.180 4.340 -0.004 0.000 0.275 48 R C -1.014 175.060 176.300 -0.376 0.000 0.981 48 R CA -0.985 54.943 56.100 -0.287 0.000 0.917 48 R CB 2.670 32.858 30.300 -0.187 0.000 1.202 48 R HN 0.798 nan 8.270 nan 0.000 0.469 49 A N 2.169 124.582 122.820 -0.677 0.000 2.455 49 A HA 0.796 5.113 4.320 -0.004 0.000 0.300 49 A C -1.532 175.582 177.584 -0.784 0.000 1.040 49 A CA -0.583 51.164 52.037 -0.483 0.000 0.697 49 A CB 1.036 19.905 19.000 -0.218 0.000 1.265 49 A HN 0.531 nan 8.150 nan 0.000 0.407 50 F N -0.097 119.906 119.950 0.088 0.000 2.629 50 F HA 0.519 5.043 4.527 -0.004 0.000 0.316 50 F C -0.407 175.561 175.800 0.281 0.000 1.081 50 F CA -0.761 57.329 58.000 0.150 0.000 0.954 50 F CB 1.343 40.367 39.000 0.040 0.000 1.337 50 F HN 0.618 nan 8.300 nan 0.000 0.474 51 Y N 1.277 121.831 120.300 0.424 0.000 2.377 51 Y HA 0.189 4.737 4.550 -0.004 0.000 0.330 51 Y C 1.495 177.477 175.900 0.137 0.000 1.108 51 Y CA -0.541 57.686 58.100 0.211 0.000 1.308 51 Y CB 1.278 39.773 38.460 0.059 0.000 1.216 51 Y HN 0.632 nan 8.280 nan 0.000 0.518 52 S N 3.330 118.775 115.700 -0.426 0.000 2.537 52 S HA 0.089 4.557 4.470 -0.004 0.000 0.240 52 S C 0.590 174.973 174.600 -0.361 0.000 0.981 52 S CA 0.290 58.286 58.200 -0.339 0.000 0.948 52 S CB -0.456 62.564 63.200 -0.300 0.000 0.759 52 S HN 0.749 nan 8.310 nan 0.000 0.531 53 A N 2.026 124.531 122.820 -0.524 0.000 2.318 53 A HA 0.755 5.073 4.320 -0.004 0.000 0.317 53 A C -2.805 174.849 177.584 0.117 0.000 1.159 53 A CA -2.144 49.800 52.037 -0.155 0.000 0.799 53 A CB 0.731 19.681 19.000 -0.082 0.000 1.194 53 A HN 0.203 nan 8.150 nan 0.000 0.479 54 P HA 0.265 nan 4.420 nan 0.000 0.269 54 P C -0.641 176.910 177.300 0.418 0.000 1.215 54 P CA 0.037 63.290 63.100 0.255 0.000 0.780 54 P CB 0.447 32.284 31.700 0.228 0.000 0.898 55 I N 1.565 122.333 120.570 0.331 0.000 2.474 55 I HA 0.291 4.458 4.170 -0.004 0.000 0.294 55 I C 0.265 176.339 176.117 -0.073 0.000 1.005 55 I CA -0.631 60.781 61.300 0.187 0.000 1.113 55 I CB 1.492 39.545 38.000 0.089 0.000 1.289 55 I HN 0.369 nan 8.210 nan 0.000 0.436 56 Q N 3.835 123.325 119.800 -0.516 0.000 2.349 56 Q HA 0.258 4.596 4.340 -0.004 0.000 0.254 56 Q C 0.247 176.016 176.000 -0.386 0.000 0.980 56 Q CA -0.228 54.942 55.803 -1.055 0.000 0.924 56 Q CB 1.283 29.030 28.738 -1.652 0.000 1.209 56 Q HN 0.610 nan 8.270 nan 0.000 0.445 57 I N 5.657 126.107 120.570 -0.201 0.000 3.030 57 I HA 0.115 4.282 4.170 -0.004 0.000 0.270 57 I C -0.554 175.708 176.117 0.243 0.000 1.211 57 I CA 0.464 61.817 61.300 0.089 0.000 1.479 57 I CB 0.411 38.514 38.000 0.171 0.000 1.105 57 I HN 0.627 nan 8.210 nan 0.000 0.447 58 W N -0.589 120.633 121.300 -0.129 0.000 3.153 58 W HA 0.389 5.046 4.660 -0.004 0.000 0.316 58 W C -1.988 174.471 176.519 -0.099 0.000 1.255 58 W CA -1.195 56.111 57.345 -0.065 0.000 1.192 58 W CB 0.254 29.717 29.460 0.005 0.000 1.400 58 W HN -0.250 nan 8.180 nan 0.000 0.568 59 D N 1.902 122.258 120.400 -0.072 0.000 2.408 59 D HA 0.155 4.793 4.640 -0.004 0.000 0.243 59 D C 0.199 176.401 176.300 -0.163 0.000 1.075 59 D CA -0.296 53.557 54.000 -0.245 0.000 0.832 59 D CB 1.588 42.340 40.800 -0.081 0.000 1.162 59 D HN 0.480 nan 8.370 nan 0.000 0.515 60 N N 1.652 120.104 118.700 -0.414 0.000 2.494 60 N HA -0.119 4.619 4.740 -0.004 0.000 0.182 60 N C 1.567 177.089 175.510 0.020 0.000 1.076 60 N CA 1.459 54.435 53.050 -0.123 0.000 0.908 60 N CB 0.315 38.669 38.487 -0.222 0.000 0.967 60 N HN 0.482 nan 8.380 nan 0.000 0.449 61 T N -4.457 110.088 114.554 -0.015 0.000 3.009 61 T HA -0.027 4.320 4.350 -0.004 0.000 0.258 61 T C 1.686 176.410 174.700 0.040 0.000 1.063 61 T CA 1.362 63.472 62.100 0.017 0.000 1.139 61 T CB -0.579 68.292 68.868 0.004 0.000 0.890 61 T HN 0.192 nan 8.240 nan 0.000 0.471 62 T N -2.624 111.958 114.554 0.047 0.000 3.022 62 T HA 0.461 4.808 4.350 -0.004 0.000 0.250 62 T C 1.914 176.669 174.700 0.091 0.000 1.060 62 T CA 0.671 62.806 62.100 0.058 0.000 1.013 62 T CB -0.309 68.587 68.868 0.046 0.000 0.982 62 T HN 0.928 nan 8.240 nan 0.000 0.508 63 G N 2.135 111.020 108.800 0.141 0.000 2.166 63 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.260 63 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.260 63 G C 0.257 175.276 174.900 0.197 0.000 0.986 63 G CA 0.651 45.870 45.100 0.199 0.000 0.683 63 G HN 1.181 nan 8.290 nan 0.000 0.527 64 T N -2.248 112.415 114.554 0.180 0.000 2.922 64 T HA 0.730 5.078 4.350 -0.004 0.000 0.285 64 T C 0.028 174.869 174.700 0.235 0.000 1.005 64 T CA -0.369 61.827 62.100 0.159 0.000 1.061 64 T CB 2.875 71.804 68.868 0.102 0.000 1.007 64 T HN 0.767 nan 8.240 nan 0.000 0.502 65 V N 1.088 121.123 119.914 0.202 0.000 2.769 65 V HA 0.761 4.878 4.120 -0.004 0.000 0.312 65 V C 0.532 176.762 176.094 0.226 0.000 1.061 65 V CA -1.277 61.181 62.300 0.263 0.000 0.931 65 V CB 1.637 33.608 31.823 0.246 0.000 1.010 65 V HN 1.327 nan 8.190 nan 0.000 0.433 66 A N 2.322 125.306 122.820 0.273 0.000 2.302 66 A HA 0.731 5.049 4.320 -0.004 0.000 0.285 66 A C 0.237 178.023 177.584 0.337 0.000 1.105 66 A CA -0.212 51.976 52.037 0.251 0.000 0.816 66 A CB 0.596 19.739 19.000 0.238 0.000 1.067 66 A HN 0.752 nan 8.150 nan 0.000 0.489 67 S N 0.029 115.856 115.700 0.211 0.000 2.565 67 S HA 0.792 5.259 4.470 -0.004 0.000 0.290 67 S C -0.719 174.005 174.600 0.208 0.000 1.150 67 S CA -0.237 58.041 58.200 0.131 0.000 1.058 67 S CB 0.664 63.851 63.200 -0.022 0.000 1.032 67 S HN 0.839 nan 8.310 nan 0.000 0.510 68 F N -0.557 119.438 119.950 0.075 0.000 2.686 68 F HA 0.933 5.458 4.527 -0.004 0.000 0.311 68 F C -0.943 174.788 175.800 -0.115 0.000 1.128 68 F CA -1.395 56.542 58.000 -0.105 0.000 0.946 68 F CB 0.878 39.811 39.000 -0.111 0.000 1.336 68 F HN 0.652 nan 8.300 nan 0.000 0.457 69 A N 0.990 123.820 122.820 0.016 0.000 2.520 69 A HA 0.762 5.079 4.320 -0.004 0.000 0.298 69 A C -1.278 176.275 177.584 -0.052 0.000 1.051 69 A CA -0.419 51.610 52.037 -0.012 0.000 0.690 69 A CB 1.642 20.592 19.000 -0.082 0.000 1.281 69 A HN 1.217 nan 8.150 nan 0.000 0.402 70 T N 0.296 114.897 114.554 0.078 0.000 2.916 70 T HA 0.768 5.115 4.350 -0.004 0.000 0.305 70 T C -0.909 173.908 174.700 0.194 0.000 1.119 70 T CA 0.289 62.490 62.100 0.168 0.000 1.008 70 T CB 1.285 70.329 68.868 0.293 0.000 1.129 70 T HN 2.031 nan 8.240 nan 0.000 0.480 71 S N 3.070 118.961 115.700 0.319 0.000 2.540 71 S HA 0.909 5.377 4.470 -0.004 0.000 0.275 71 S C -1.180 173.713 174.600 0.488 0.000 1.123 71 S CA -0.811 57.509 58.200 0.200 0.000 0.907 71 S CB 1.203 64.454 63.200 0.084 0.000 1.081 71 S HN 0.898 nan 8.310 nan 0.000 0.476 72 F N -1.496 118.611 119.950 0.261 0.000 2.668 72 F HA 0.818 5.343 4.527 -0.004 0.000 0.309 72 F C -0.966 174.896 175.800 0.103 0.000 1.117 72 F CA -0.898 57.278 58.000 0.293 0.000 0.951 72 F CB 1.242 40.474 39.000 0.387 0.000 1.323 72 F HN 0.461 nan 8.300 nan 0.000 0.451 73 T N 3.030 117.749 114.554 0.275 0.000 2.786 73 T HA 0.639 4.986 4.350 -0.004 0.000 0.283 73 T C -1.129 173.648 174.700 0.128 0.000 0.992 73 T CA -0.395 61.729 62.100 0.039 0.000 0.954 73 T CB 0.740 69.631 68.868 0.037 0.000 0.934 73 T HN 0.614 nan 8.240 nan 0.000 0.440 74 F N 1.315 121.270 119.950 0.008 0.000 2.598 74 F HA 0.785 5.310 4.527 -0.004 0.000 0.327 74 F C -0.529 175.273 175.800 0.002 0.000 1.057 74 F CA -1.472 56.512 58.000 -0.026 0.000 0.957 74 F CB 1.476 40.434 39.000 -0.071 0.000 1.278 74 F HN 0.357 nan 8.300 nan 0.000 0.484 75 N N 2.527 121.455 118.700 0.380 0.000 2.480 75 N HA 0.381 5.119 4.740 -0.004 0.000 0.289 75 N C -1.993 173.718 175.510 0.335 0.000 1.073 75 N CA -0.259 52.968 53.050 0.295 0.000 0.885 75 N CB 1.599 40.173 38.487 0.144 0.000 1.421 75 N HN 0.787 nan 8.380 nan 0.000 0.503 76 I N 2.285 123.122 120.570 0.445 0.000 2.339 76 I HA 0.257 4.424 4.170 -0.004 0.000 0.290 76 I C 0.008 176.327 176.117 0.337 0.000 0.994 76 I CA -0.548 60.984 61.300 0.386 0.000 1.191 76 I CB 1.847 40.183 38.000 0.560 0.000 1.343 76 I HN 0.399 nan 8.210 nan 0.000 0.458 77 Q N 5.511 125.445 119.800 0.224 0.000 2.340 77 Q HA 0.564 4.902 4.340 -0.004 0.000 0.268 77 Q C -1.651 174.444 176.000 0.158 0.000 1.031 77 Q CA -0.662 55.248 55.803 0.178 0.000 0.804 77 Q CB 2.428 31.231 28.738 0.108 0.000 1.286 77 Q HN 0.506 nan 8.270 nan 0.000 0.448 78 V N 5.748 125.764 119.914 0.171 0.000 2.435 78 V HA 0.520 4.637 4.120 -0.004 0.000 0.290 78 V C -2.016 174.125 176.094 0.077 0.000 1.030 78 V CA -1.590 60.782 62.300 0.121 0.000 0.881 78 V CB 1.105 33.016 31.823 0.146 0.000 0.983 78 V HN 0.804 nan 8.190 nan 0.000 0.445 79 P HA 0.155 nan 4.420 nan 0.000 0.275 79 P C -0.423 176.896 177.300 0.031 0.000 1.228 79 P CA -0.558 62.563 63.100 0.036 0.000 0.786 79 P CB 0.574 32.290 31.700 0.026 0.000 0.927 80 N N 0.990 119.704 118.700 0.024 0.000 2.293 80 N HA -0.090 4.648 4.740 -0.004 0.000 0.253 80 N C 0.965 176.485 175.510 0.016 0.000 1.248 80 N CA 1.635 54.696 53.050 0.019 0.000 0.845 80 N CB -0.849 37.646 38.487 0.013 0.000 1.073 80 N HN 0.721 nan 8.380 nan 0.000 0.464 81 N N -1.037 117.672 118.700 0.015 0.000 2.681 81 N HA 0.070 4.808 4.740 -0.004 0.000 0.259 81 N C -0.172 175.345 175.510 0.011 0.000 1.066 81 N CA 0.897 53.954 53.050 0.011 0.000 0.717 81 N CB -1.675 nan 38.487 nan 0.000 0.885 81 N HN 1.017 nan 8.380 nan 0.000 0.547 82 A N -1.315 121.513 122.820 0.014 0.000 2.586 82 A HA 1.038 5.356 4.320 -0.004 0.000 0.291 82 A C 0.448 178.039 177.584 0.011 0.000 1.062 82 A CA 0.112 52.155 52.037 0.011 0.000 0.666 82 A CB 0.330 19.338 19.000 0.014 0.000 1.281 82 A HN 2.058 nan 8.150 nan 0.000 0.421 83 G N -0.084 108.715 108.800 -0.002 0.000 2.481 83 G HA2 0.712 4.670 3.960 -0.004 0.000 0.315 83 G HA3 0.712 4.670 3.960 -0.004 0.000 0.315 83 G C -3.234 171.638 174.900 -0.047 0.000 1.231 83 G CA -1.779 43.310 45.100 -0.018 0.000 0.968 83 G HN 0.452 nan 8.290 nan 0.000 0.482 84 P HA 0.439 nan 4.420 nan 0.000 0.269 84 P C -0.265 176.947 177.300 -0.147 0.000 1.209 84 P CA 0.291 63.269 63.100 -0.202 0.000 0.776 84 P CB 1.352 32.727 31.700 -0.541 0.000 0.876 85 A N 1.958 124.712 122.820 -0.109 0.000 2.594 85 A HA 0.239 4.556 4.320 -0.004 0.000 0.301 85 A C -0.202 177.359 177.584 -0.038 0.000 1.022 85 A CA -0.431 51.568 52.037 -0.064 0.000 0.738 85 A CB 0.306 19.280 19.000 -0.043 0.000 1.263 85 A HN 0.440 nan 8.150 nan 0.000 0.409 86 D N 0.233 120.621 120.400 -0.020 0.000 2.422 86 D HA 0.416 5.053 4.640 -0.004 0.000 0.218 86 D C 0.862 177.164 176.300 0.004 0.000 1.047 86 D CA 1.814 55.809 54.000 -0.008 0.000 0.885 86 D CB 1.269 42.078 40.800 0.015 0.000 1.035 86 D HN 1.445 nan 8.370 nan 0.000 0.502 87 G N 0.456 109.258 108.800 0.004 0.000 2.359 87 G HA2 0.263 4.221 3.960 -0.004 0.000 0.293 87 G HA3 0.263 4.221 3.960 -0.004 0.000 0.293 87 G C -2.192 172.708 174.900 -0.000 0.000 1.300 87 G CA -0.698 44.419 45.100 0.030 0.000 0.888 87 G HN 0.122 nan 8.290 nan 0.000 0.541 88 L N -0.450 120.778 121.223 0.008 0.000 2.393 88 L HA 0.932 5.270 4.340 -0.004 0.000 0.260 88 L C -0.441 176.507 176.870 0.131 0.000 1.002 88 L CA -0.555 54.261 54.840 -0.040 0.000 0.818 88 L CB 1.987 43.880 42.059 -0.277 0.000 1.369 88 L HN 1.942 nan 8.230 nan 0.000 0.412 89 A N 2.738 125.636 122.820 0.130 0.000 2.547 89 A HA 0.588 4.906 4.320 -0.004 0.000 0.297 89 A C -1.845 175.860 177.584 0.202 0.000 1.056 89 A CA -0.424 51.752 52.037 0.230 0.000 0.688 89 A CB 1.310 20.372 19.000 0.103 0.000 1.282 89 A HN 0.622 nan 8.150 nan 0.000 0.400 90 F N 2.170 122.217 119.950 0.160 0.000 2.394 90 F HA 0.731 5.256 4.527 -0.003 0.000 0.340 90 F C 0.191 175.966 175.800 -0.042 0.000 1.105 90 F CA 0.206 58.147 58.000 -0.100 0.000 1.124 90 F CB 1.182 40.240 39.000 0.097 0.000 1.145 90 F HN 0.977 nan 8.300 nan 0.000 0.505 91 A N 5.773 128.017 122.820 -0.959 0.000 2.549 91 A HA 0.731 5.048 4.320 -0.004 0.000 0.297 91 A C -2.156 175.078 177.584 -0.583 0.000 1.061 91 A CA -0.728 50.977 52.037 -0.553 0.000 0.690 91 A CB 1.291 20.144 19.000 -0.245 0.000 1.287 91 A HN 0.686 nan 8.150 nan 0.000 0.402 92 L N 1.666 122.708 121.223 -0.303 0.000 2.276 92 L HA 0.664 5.002 4.340 -0.004 0.000 0.286 92 L C -0.042 176.760 176.870 -0.113 0.000 1.024 92 L CA -0.263 54.454 54.840 -0.205 0.000 0.826 92 L CB 1.276 43.267 42.059 -0.114 0.000 1.211 92 L HN 0.549 nan 8.230 nan 0.000 0.422 93 V N 5.254 125.078 119.914 -0.151 0.000 3.046 93 V HA 0.687 4.805 4.120 -0.004 0.000 0.316 93 V C -2.304 173.703 176.094 -0.145 0.000 1.104 93 V CA -2.476 59.736 62.300 -0.147 0.000 1.006 93 V CB 3.200 34.875 31.823 -0.246 0.000 1.058 93 V HN 0.472 nan 8.190 nan 0.000 0.440 94 P HA 0.136 nan 4.420 nan 0.000 0.268 94 P C 0.837 178.049 177.300 -0.147 0.000 1.205 94 P CA 0.160 63.219 63.100 -0.068 0.000 0.771 94 P CB 0.798 32.481 31.700 -0.029 0.000 0.858 95 V N 3.526 123.377 119.914 -0.104 0.000 2.233 95 V HA -0.279 3.839 4.120 -0.004 0.000 0.252 95 V C 2.294 178.286 176.094 -0.170 0.000 1.063 95 V CA 2.839 65.059 62.300 -0.133 0.000 1.032 95 V CB -1.652 30.128 31.823 -0.072 0.000 0.645 95 V HN 0.872 nan 8.190 nan 0.000 0.446 96 G N -1.317 107.407 108.800 -0.127 0.000 2.813 96 G HA2 -0.066 3.892 3.960 -0.004 0.000 0.209 96 G HA3 -0.066 3.892 3.960 -0.004 0.000 0.209 96 G C 0.782 175.610 174.900 -0.120 0.000 1.150 96 G CA 0.658 45.689 45.100 -0.114 0.000 0.785 96 G HN 0.480 nan 8.290 nan 0.000 0.535 97 S N 0.497 116.108 115.700 -0.148 0.000 2.952 97 S HA -0.023 4.445 4.470 -0.004 0.000 0.351 97 S C 0.283 174.820 174.600 -0.105 0.000 1.211 97 S CA 0.351 58.472 58.200 -0.131 0.000 1.002 97 S CB 0.230 63.314 63.200 -0.193 0.000 0.702 97 S HN 0.356 nan 8.310 nan 0.000 0.495 98 Q N 3.976 123.747 119.800 -0.049 0.000 2.297 98 Q HA 0.499 4.836 4.340 -0.004 0.000 0.268 98 Q C -2.333 173.657 176.000 -0.016 0.000 1.045 98 Q CA -2.255 53.536 55.803 -0.020 0.000 0.861 98 Q CB 0.882 29.611 28.738 -0.015 0.000 1.344 98 Q HN 0.472 nan 8.270 nan 0.000 0.452 99 P HA -0.010 nan 4.420 nan 0.000 0.267 99 P C -0.117 177.151 177.300 -0.052 0.000 1.201 99 P CA 0.261 63.345 63.100 -0.025 0.000 0.775 99 P CB 0.742 32.434 31.700 -0.012 0.000 0.854 100 K N 1.037 121.381 120.400 -0.095 0.000 1.950 100 K HA 0.367 4.685 4.320 -0.004 0.000 0.259 100 K C -0.235 176.311 176.600 -0.091 0.000 1.013 100 K CA -0.629 55.585 56.287 -0.122 0.000 1.147 100 K CB -0.487 31.866 32.500 -0.245 0.000 2.115 100 K HN 0.279 nan 8.250 nan 0.000 0.877 101 D N 1.462 121.785 120.400 -0.127 0.000 2.378 101 D HA 0.083 4.720 4.640 -0.004 0.000 0.238 101 D C 0.224 176.582 176.300 0.095 0.000 1.180 101 D CA 0.438 54.423 54.000 -0.025 0.000 0.895 101 D CB 0.590 41.319 40.800 -0.118 0.000 1.192 101 D HN 0.131 nan 8.370 nan 0.000 0.438 102 K N 0.310 120.788 120.400 0.130 0.000 2.627 102 K HA 0.559 4.876 4.320 -0.004 0.000 0.269 102 K C 1.181 177.882 176.600 0.168 0.000 1.029 102 K CA -0.685 55.670 56.287 0.114 0.000 1.026 102 K CB -0.027 32.518 32.500 0.074 0.000 1.350 102 K HN 0.487 nan 8.250 nan 0.000 0.506 103 G N 0.229 109.090 108.800 0.101 0.000 2.652 103 G HA2 -0.402 3.556 3.960 -0.004 0.000 0.318 103 G HA3 -0.402 3.556 3.960 -0.004 0.000 0.318 103 G C 1.058 176.008 174.900 0.083 0.000 1.295 103 G CA 0.471 45.619 45.100 0.080 0.000 0.999 103 G HN 0.756 nan 8.290 nan 0.000 0.548 104 G N -1.046 107.784 108.800 0.051 0.000 2.516 104 G HA2 0.004 3.961 3.960 -0.004 0.000 0.221 104 G HA3 0.004 3.961 3.960 -0.004 0.000 0.221 104 G C 1.436 176.337 174.900 0.001 0.000 1.107 104 G CA 1.592 46.727 45.100 0.059 0.000 0.747 104 G HN 0.467 nan 8.290 nan 0.000 0.567 105 F N -0.118 119.921 119.950 0.148 0.000 2.811 105 F HA 0.332 4.856 4.527 -0.004 0.000 0.301 105 F C 1.586 177.392 175.800 0.009 0.000 1.151 105 F CA -0.349 57.680 58.000 0.047 0.000 1.412 105 F CB -0.006 38.995 39.000 0.003 0.000 1.113 105 F HN -0.055 nan 8.300 nan 0.000 0.579 106 L N -0.105 121.203 121.223 0.143 0.000 4.312 106 L HA -0.359 3.978 4.340 -0.004 0.000 0.427 106 L C 1.539 178.398 176.870 -0.018 0.000 1.149 106 L CA 0.557 55.428 54.840 0.053 0.000 0.978 106 L CB -2.278 39.812 42.059 0.051 0.000 1.963 106 L HN 0.455 nan 8.230 nan 0.000 0.970 107 G N -1.002 107.795 108.800 -0.004 0.000 2.189 107 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.267 107 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.267 107 G C 0.626 175.404 174.900 -0.203 0.000 0.975 107 G CA 0.598 45.653 45.100 -0.075 0.000 0.644 107 G HN 0.419 nan 8.290 nan 0.000 0.537 108 L N -1.912 119.098 121.223 -0.354 0.000 2.575 108 L HA 0.498 4.836 4.340 -0.004 0.000 0.228 108 L C 0.709 176.780 176.870 -1.332 0.000 1.075 108 L CA 0.146 54.504 54.840 -0.803 0.000 0.867 108 L CB 0.155 41.605 42.059 -1.016 0.000 1.097 108 L HN 0.148 nan 8.230 nan 0.000 0.485 109 F N -1.591 118.100 119.950 -0.433 0.000 2.631 109 F HA 0.334 4.858 4.527 -0.004 0.000 0.328 109 F C 0.836 176.126 175.800 -0.850 0.000 1.067 109 F CA -0.898 56.580 58.000 -0.870 0.000 0.969 109 F CB 0.839 39.494 39.000 -0.575 0.000 1.332 109 F HN -0.333 nan 8.300 nan 0.000 0.490 110 D N -0.427 119.597 120.400 -0.627 0.000 2.490 110 D HA 0.196 4.833 4.640 -0.004 0.000 0.244 110 D C 1.717 177.516 176.300 -0.835 0.000 0.979 110 D CA 1.607 55.286 54.000 -0.534 0.000 0.924 110 D CB 0.708 41.572 40.800 0.106 0.000 1.075 110 D HN 0.803 nan 8.370 nan 0.000 0.488 111 G N 0.628 109.246 108.800 -0.303 0.000 2.176 111 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.232 111 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.232 111 G C 0.868 175.807 174.900 0.066 0.000 0.986 111 G CA 1.075 46.179 45.100 0.008 0.000 0.643 111 G HN 0.521 nan 8.290 nan 0.000 0.522 112 S N -0.186 115.549 115.700 0.059 0.000 2.354 112 S HA 0.529 4.997 4.470 -0.004 0.000 0.209 112 S C 1.026 175.651 174.600 0.042 0.000 1.248 112 S CA 0.790 59.020 58.200 0.049 0.000 1.211 112 S CB 0.369 63.588 63.200 0.032 0.000 0.896 112 S HN 0.209 nan 8.310 nan 0.000 0.447 113 N N -0.204 118.472 118.700 -0.040 0.000 2.039 113 N HA 0.243 4.981 4.740 -0.004 0.000 0.228 113 N C -1.038 174.299 175.510 -0.289 0.000 1.369 113 N CA -0.053 52.928 53.050 -0.115 0.000 0.806 113 N CB 0.762 39.206 38.487 -0.073 0.000 1.190 113 N HN 0.379 nan 8.380 nan 0.000 0.506 114 S N 1.250 116.696 115.700 -0.423 0.000 2.549 114 S HA 0.012 4.479 4.470 -0.004 0.000 0.286 114 S C 0.477 174.464 174.600 -1.020 0.000 1.314 114 S CA -0.209 57.646 58.200 -0.576 0.000 1.062 114 S CB 0.800 63.722 63.200 -0.462 0.000 0.865 114 S HN 0.262 nan 8.310 nan 0.000 0.498 115 N N 1.207 119.529 118.700 -0.630 0.000 2.431 115 N HA 0.089 4.826 4.740 -0.004 0.000 0.265 115 N C -0.319 174.818 175.510 -0.622 0.000 1.184 115 N CA -0.295 52.376 53.050 -0.633 0.000 0.943 115 N CB 0.171 38.326 38.487 -0.554 0.000 1.080 115 N HN 0.500 nan 8.380 nan 0.000 0.477 116 F N 1.740 121.629 119.950 -0.101 0.000 2.765 116 F HA 0.175 4.699 4.527 -0.004 0.000 0.302 116 F C 0.601 176.449 175.800 0.079 0.000 1.111 116 F CA -0.312 57.703 58.000 0.025 0.000 1.359 116 F CB -0.540 38.528 39.000 0.113 0.000 1.097 116 F HN 0.611 nan 8.300 nan 0.000 0.577 117 H N -0.200 118.976 119.070 0.176 0.000 2.594 117 H HA -0.177 4.377 4.556 -0.004 0.000 0.316 117 H C -0.329 175.079 175.328 0.134 0.000 1.107 117 H CA 0.740 56.863 56.048 0.126 0.000 1.133 117 H CB -2.089 27.725 29.762 0.087 0.000 1.459 117 H HN 0.097 nan 8.280 nan 0.000 0.411 118 T N 0.102 114.814 114.554 0.262 0.000 2.863 118 T HA 0.646 4.994 4.350 -0.004 0.000 0.285 118 T C -0.046 174.784 174.700 0.217 0.000 1.009 118 T CA -0.737 61.477 62.100 0.190 0.000 0.989 118 T CB 2.503 71.431 68.868 0.100 0.000 1.004 118 T HN 0.052 nan 8.240 nan 0.000 0.455 119 V N 1.807 121.803 119.914 0.138 0.000 2.638 119 V HA 0.909 5.027 4.120 -0.004 0.000 0.306 119 V C -0.453 175.718 176.094 0.128 0.000 1.052 119 V CA -0.668 61.721 62.300 0.149 0.000 0.885 119 V CB 1.592 33.483 31.823 0.112 0.000 0.999 119 V HN 1.158 nan 8.190 nan 0.000 0.424 120 A N 3.766 126.692 122.820 0.176 0.000 2.587 120 A HA 0.903 5.221 4.320 -0.004 0.000 0.293 120 A C -1.573 176.120 177.584 0.181 0.000 1.087 120 A CA -0.577 51.553 52.037 0.156 0.000 0.692 120 A CB 2.211 21.276 19.000 0.108 0.000 1.291 120 A HN 0.663 nan 8.150 nan 0.000 0.407 121 V N 2.394 122.440 119.914 0.220 0.000 2.350 121 V HA 0.408 4.526 4.120 -0.004 0.000 0.285 121 V C -0.036 176.030 176.094 -0.046 0.000 1.014 121 V CA -0.323 62.038 62.300 0.103 0.000 0.831 121 V CB 1.062 33.016 31.823 0.218 0.000 1.000 121 V HN 1.001 nan 8.190 nan 0.000 0.433 122 E N 4.136 124.213 120.200 -0.205 0.000 2.222 122 E HA 0.636 4.984 4.350 -0.004 0.000 0.272 122 E C -1.491 174.706 176.600 -0.673 0.000 0.982 122 E CA -0.725 55.536 56.400 -0.232 0.000 0.842 122 E CB 1.656 31.333 29.700 -0.039 0.000 1.144 122 E HN 0.419 nan 8.360 nan 0.000 0.397 123 F N 1.197 121.083 119.950 -0.107 0.000 2.453 123 F HA 0.202 4.727 4.527 -0.004 0.000 0.358 123 F C -0.203 175.588 175.800 -0.015 0.000 1.129 123 F CA -0.957 56.888 58.000 -0.259 0.000 1.200 123 F CB 0.956 39.651 39.000 -0.509 0.000 1.431 123 F HN 0.419 nan 8.300 nan 0.000 0.503 124 D N 1.545 121.945 120.400 0.000 0.000 2.358 124 D HA 0.054 4.691 4.640 -0.004 0.000 0.258 124 D C 1.181 177.513 176.300 0.052 0.000 1.223 124 D CA 0.435 54.395 54.000 -0.066 0.000 0.886 124 D CB 1.308 41.825 40.800 -0.471 0.000 1.120 124 D HN 0.559 nan 8.370 nan 0.000 0.482 125 T N 1.000 115.571 114.554 0.028 0.000 3.023 125 T HA 0.179 4.527 4.350 -0.004 0.000 0.253 125 T C 0.533 175.160 174.700 -0.122 0.000 1.038 125 T CA -0.397 61.622 62.100 -0.136 0.000 0.962 125 T CB 0.392 69.074 68.868 -0.310 0.000 1.018 125 T HN 0.166 nan 8.240 nan 0.000 0.521 126 L N 1.482 122.690 121.223 -0.026 0.000 2.386 126 L HA 0.594 4.931 4.340 -0.004 0.000 0.271 126 L C -1.239 175.681 176.870 0.085 0.000 0.993 126 L CA -1.731 53.114 54.840 0.009 0.000 0.819 126 L CB 1.767 43.812 42.059 -0.023 0.000 1.294 126 L HN 0.268 nan 8.230 nan 0.000 0.414 127 Y N 4.080 124.364 120.300 -0.026 0.000 2.402 127 Y HA 0.368 4.916 4.550 -0.004 0.000 0.333 127 Y C -0.583 175.231 175.900 -0.143 0.000 1.076 127 Y CA -0.244 57.834 58.100 -0.036 0.000 1.299 127 Y CB 0.346 38.782 38.460 -0.041 0.000 1.197 127 Y HN 0.709 nan 8.280 nan 0.000 0.517 128 N N 6.134 124.312 118.700 -0.869 0.000 2.564 128 N HA 0.190 4.928 4.740 -0.004 0.000 0.248 128 N C 0.523 175.191 175.510 -1.403 0.000 0.986 128 N CA -0.663 51.727 53.050 -1.101 0.000 0.921 128 N CB 1.518 39.253 38.487 -1.253 0.000 1.136 128 N HN 0.521 nan 8.380 nan 0.000 0.509 129 K N 1.379 121.018 120.400 -1.268 0.000 2.066 129 K HA -0.277 4.041 4.320 -0.004 0.000 0.221 129 K C 0.444 176.716 176.600 -0.547 0.000 1.056 129 K CA 2.047 57.862 56.287 -0.787 0.000 0.950 129 K CB -0.177 32.089 32.500 -0.389 0.000 0.726 129 K HN 0.569 nan 8.250 nan 0.000 0.456 130 D N -2.183 117.847 120.400 -0.616 0.000 2.228 130 D HA -0.166 4.472 4.640 -0.004 0.000 0.203 130 D C 1.330 177.542 176.300 -0.147 0.000 0.988 130 D CA 1.665 55.444 54.000 -0.369 0.000 0.864 130 D CB -0.056 40.545 40.800 -0.331 0.000 0.928 130 D HN 0.681 nan 8.370 nan 0.000 0.469 131 W N -1.699 119.524 121.300 -0.129 0.000 1.868 131 W HA 0.377 5.034 4.660 -0.004 0.000 0.203 131 W C -0.770 175.704 176.519 -0.075 0.000 0.857 131 W CA -0.482 56.811 57.345 -0.086 0.000 0.992 131 W CB 0.028 29.436 29.460 -0.087 0.000 0.847 131 W HN -0.391 nan 8.180 nan 0.000 0.579 132 D N 4.041 124.368 120.400 -0.122 0.000 2.283 132 D HA 0.281 4.919 4.640 -0.004 0.000 0.248 132 D C -1.870 174.490 176.300 0.100 0.000 1.072 132 D CA -1.388 52.648 54.000 0.061 0.000 0.929 132 D CB 1.375 42.214 40.800 0.065 0.000 1.182 132 D HN -0.174 nan 8.370 nan 0.000 0.433 133 P HA 0.081 nan 4.420 nan 0.000 0.274 133 P C 0.565 177.923 177.300 0.096 0.000 1.256 133 P CA -0.292 62.792 63.100 -0.028 0.000 0.795 133 P CB 0.711 32.291 31.700 -0.201 0.000 1.038 134 T N -0.843 113.679 114.554 -0.053 0.000 2.788 134 T HA -0.078 4.269 4.350 -0.004 0.000 0.268 134 T C 0.697 175.289 174.700 -0.180 0.000 1.044 134 T CA 1.406 63.307 62.100 -0.331 0.000 1.139 134 T CB -0.158 68.522 68.868 -0.313 0.000 0.867 134 T HN 0.492 nan 8.240 nan 0.000 0.454 135 E N 0.665 120.866 120.200 0.003 0.000 2.232 135 E HA 0.391 4.739 4.350 -0.004 0.000 0.265 135 E C -0.253 176.519 176.600 0.288 0.000 1.001 135 E CA -0.806 55.646 56.400 0.087 0.000 0.870 135 E CB 1.184 30.930 29.700 0.077 0.000 1.175 135 E HN 0.177 nan 8.360 nan 0.000 0.407 136 R N 1.818 122.439 120.500 0.203 0.000 2.640 136 R HA 0.061 4.398 4.340 -0.004 0.000 0.270 136 R C 0.193 176.728 176.300 0.393 0.000 1.024 136 R CA 0.529 56.756 56.100 0.212 0.000 1.085 136 R CB 0.119 30.378 30.300 -0.069 0.000 0.963 136 R HN 0.609 nan 8.270 nan 0.000 0.426 137 H N 0.182 119.482 119.070 0.383 0.000 2.960 137 H HA 0.433 4.986 4.556 -0.004 0.000 0.323 137 H C -0.832 174.659 175.328 0.272 0.000 1.326 137 H CA -1.016 55.244 56.048 0.353 0.000 1.124 137 H CB 1.073 30.958 29.762 0.205 0.000 1.853 137 H HN 0.344 nan 8.280 nan 0.000 0.536 138 I N 0.664 121.326 120.570 0.154 0.000 2.404 138 I HA 0.562 4.730 4.170 -0.004 0.000 0.293 138 I C 0.208 176.317 176.117 -0.013 0.000 0.992 138 I CA -0.515 60.674 61.300 -0.185 0.000 1.149 138 I CB 1.978 39.846 38.000 -0.218 0.000 1.315 138 I HN 0.778 nan 8.210 nan 0.000 0.446 139 G N 6.296 115.044 108.800 -0.086 0.000 2.620 139 G HA2 0.694 4.652 3.960 -0.004 0.000 0.301 139 G HA3 0.694 4.652 3.960 -0.004 0.000 0.301 139 G C -1.055 173.838 174.900 -0.011 0.000 1.347 139 G CA -0.543 44.581 45.100 0.039 0.000 0.971 139 G HN 0.459 nan 8.290 nan 0.000 0.488 140 I N 1.966 122.553 120.570 0.029 0.000 2.297 140 I HA 0.208 4.375 4.170 -0.004 0.000 0.291 140 I C -0.860 175.285 176.117 0.046 0.000 1.033 140 I CA -0.646 60.683 61.300 0.049 0.000 1.253 140 I CB 1.344 39.381 38.000 0.061 0.000 1.396 140 I HN 0.209 nan 8.210 nan 0.000 0.476 141 D N 6.729 127.168 120.400 0.065 0.000 2.280 141 D HA 0.313 4.951 4.640 -0.004 0.000 0.236 141 D C -0.371 175.971 176.300 0.069 0.000 1.082 141 D CA -0.162 53.858 54.000 0.033 0.000 0.834 141 D CB 2.396 43.247 40.800 0.085 0.000 1.100 141 D HN 0.070 nan 8.370 nan 0.000 0.486 142 V N 4.049 123.963 119.914 -0.001 0.000 2.276 142 V HA 0.229 4.347 4.120 -0.004 0.000 0.268 142 V C 0.531 176.625 176.094 -0.000 0.000 1.032 142 V CA -0.683 61.639 62.300 0.036 0.000 0.810 142 V CB 0.147 31.984 31.823 0.023 0.000 1.060 142 V HN 0.576 nan 8.190 nan 0.000 0.446 143 N N 1.271 120.023 118.700 0.086 0.000 2.948 143 N HA -0.167 4.571 4.740 -0.004 0.000 0.239 143 N C 0.083 175.505 175.510 -0.146 0.000 0.954 143 N CA 1.583 54.722 53.050 0.148 0.000 0.941 143 N CB -0.575 37.958 38.487 0.076 0.000 1.101 143 N HN 0.781 nan 8.380 nan 0.000 0.579 144 S N -0.693 114.593 115.700 -0.690 0.000 2.537 144 S HA 0.530 4.998 4.470 -0.004 0.000 0.270 144 S C 0.502 174.347 174.600 -1.260 0.000 1.142 144 S CA -0.617 57.065 58.200 -0.864 0.000 0.870 144 S CB 1.291 64.269 63.200 -0.371 0.000 1.112 144 S HN 0.053 nan 8.310 nan 0.000 0.466 145 I N 3.166 123.053 120.570 -1.137 0.000 3.001 145 I HA 0.215 4.382 4.170 -0.004 0.000 0.268 145 I C 1.504 177.205 176.117 -0.694 0.000 1.267 145 I CA 1.070 61.862 61.300 -0.847 0.000 1.472 145 I CB -0.586 36.887 38.000 -0.878 0.000 1.089 145 I HN 0.736 nan 8.210 nan 0.000 0.468 146 R N 1.053 121.222 120.500 -0.552 0.000 2.308 146 R HA 0.526 4.863 4.340 -0.004 0.000 0.325 146 R C 0.508 176.727 176.300 -0.136 0.000 1.161 146 R CA 0.053 56.017 56.100 -0.228 0.000 1.022 146 R CB -1.433 28.808 30.300 -0.099 0.000 1.091 146 R HN 0.409 nan 8.270 nan 0.000 0.497 147 S N 2.139 117.809 115.700 -0.052 0.000 2.558 147 S HA 0.002 4.470 4.470 -0.004 0.000 0.293 147 S C 1.299 175.894 174.600 -0.009 0.000 1.292 147 S CA -0.521 57.670 58.200 -0.015 0.000 1.063 147 S CB 0.547 63.781 63.200 0.055 0.000 0.831 147 S HN 0.625 nan 8.310 nan 0.000 0.499 148 I N 1.810 122.376 120.570 -0.008 0.000 3.176 148 I HA 0.149 4.317 4.170 -0.004 0.000 0.275 148 I C 0.816 176.943 176.117 0.017 0.000 1.298 148 I CA 1.245 62.546 61.300 0.001 0.000 1.445 148 I CB -0.966 37.036 38.000 0.003 0.000 1.075 148 I HN 0.675 nan 8.210 nan 0.000 0.482 149 K N -0.342 120.074 120.400 0.027 0.000 2.740 149 K HA 0.187 4.505 4.320 -0.004 0.000 0.279 149 K C -0.838 175.792 176.600 0.051 0.000 1.038 149 K CA -0.236 56.072 56.287 0.036 0.000 0.887 149 K CB 0.856 33.379 32.500 0.038 0.000 1.411 149 K HN 0.030 nan 8.250 nan 0.000 0.381 150 T N -1.468 113.121 114.554 0.058 0.000 2.696 150 T HA 0.696 5.044 4.350 -0.004 0.000 0.291 150 T C -1.018 173.750 174.700 0.113 0.000 1.095 150 T CA -0.625 61.531 62.100 0.094 0.000 1.026 150 T CB 1.980 70.896 68.868 0.081 0.000 1.390 150 T HN 0.482 nan 8.240 nan 0.000 0.513 151 T N -0.080 114.577 114.554 0.172 0.000 2.932 151 T HA 0.475 4.823 4.350 -0.004 0.000 0.318 151 T C -1.215 173.657 174.700 0.286 0.000 1.265 151 T CA -0.743 61.478 62.100 0.202 0.000 1.036 151 T CB 1.548 70.539 68.868 0.205 0.000 1.209 151 T HN 0.719 nan 8.240 nan 0.000 0.484 152 R N 2.127 122.801 120.500 0.290 0.000 2.522 152 R HA 0.151 4.489 4.340 -0.004 0.000 0.284 152 R C -1.076 175.479 176.300 0.425 0.000 1.032 152 R CA -0.025 56.272 56.100 0.329 0.000 1.049 152 R CB 0.316 30.782 30.300 0.276 0.000 0.956 152 R HN 0.637 nan 8.270 nan 0.000 0.422 153 W N 5.428 126.764 121.300 0.060 0.000 2.554 153 W HA 0.254 4.912 4.660 -0.004 0.000 0.324 153 W C -1.235 175.198 176.519 -0.143 0.000 1.018 153 W CA -1.294 55.851 57.345 -0.334 0.000 1.243 153 W CB 1.069 30.406 29.460 -0.205 0.000 1.345 153 W HN 0.445 nan 8.180 nan 0.000 0.441 154 D N 6.915 127.177 120.400 -0.230 0.000 2.483 154 D HA 0.030 4.667 4.640 -0.004 0.000 0.220 154 D C -0.149 175.943 176.300 -0.346 0.000 1.173 154 D CA -0.133 53.816 54.000 -0.085 0.000 0.964 154 D CB -0.127 40.838 40.800 0.275 0.000 1.046 154 D HN 0.288 nan 8.370 nan 0.000 0.517 155 F N 2.379 121.792 119.950 -0.896 0.000 2.623 155 F HA -0.001 4.523 4.527 -0.004 0.000 0.383 155 F C -0.395 175.169 175.800 -0.392 0.000 1.077 155 F CA 0.057 57.534 58.000 -0.872 0.000 1.268 155 F CB 0.525 38.971 39.000 -0.924 0.000 1.053 155 F HN -0.021 nan 8.300 nan 0.000 0.571 156 V N 7.435 126.665 119.914 -1.139 0.000 2.407 156 V HA 0.157 4.274 4.120 -0.004 0.000 0.291 156 V C -0.057 175.334 176.094 -1.172 0.000 1.018 156 V CA -1.212 60.462 62.300 -1.044 0.000 0.842 156 V CB 1.313 32.490 31.823 -1.077 0.000 0.996 156 V HN 0.826 nan 8.190 nan 0.000 0.426 157 N N 3.417 121.538 118.700 -0.966 0.000 2.468 157 N HA 0.253 4.990 4.740 -0.004 0.000 0.265 157 N C 1.270 176.652 175.510 -0.213 0.000 1.199 157 N CA 1.064 53.810 53.050 -0.506 0.000 0.928 157 N CB 0.647 39.064 38.487 -0.116 0.000 1.059 157 N HN 1.082 nan 8.380 nan 0.000 0.467 158 G N 1.828 110.594 108.800 -0.056 0.000 2.184 158 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.264 158 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.264 158 G C -0.246 174.660 174.900 0.010 0.000 0.975 158 G CA 0.094 45.199 45.100 0.008 0.000 0.642 158 G HN 0.606 nan 8.290 nan 0.000 0.536 159 E N 0.869 121.062 120.200 -0.011 0.000 2.266 159 E HA 0.354 4.702 4.350 -0.004 0.000 0.277 159 E C 0.161 176.860 176.600 0.165 0.000 1.018 159 E CA -0.907 55.524 56.400 0.052 0.000 0.840 159 E CB 0.557 30.237 29.700 -0.034 0.000 1.082 159 E HN 0.231 nan 8.360 nan 0.000 0.395 160 N N 0.887 119.645 118.700 0.097 0.000 2.468 160 N HA 0.173 4.910 4.740 -0.004 0.000 0.265 160 N C -0.715 174.729 175.510 -0.111 0.000 1.199 160 N CA 0.101 53.149 53.050 -0.004 0.000 0.928 160 N CB 0.729 39.209 38.487 -0.012 0.000 1.059 160 N HN 0.410 nan 8.380 nan 0.000 0.467 161 A N 2.456 124.988 122.820 -0.480 0.000 2.304 161 A HA 0.395 4.712 4.320 -0.004 0.000 0.323 161 A C -0.121 176.992 177.584 -0.785 0.000 1.195 161 A CA -0.673 50.832 52.037 -0.886 0.000 0.826 161 A CB 0.652 18.748 19.000 -1.506 0.000 1.184 161 A HN 0.627 nan 8.150 nan 0.000 0.496 162 E N 1.529 121.408 120.200 -0.534 0.000 2.113 162 E HA 0.472 4.820 4.350 -0.004 0.000 0.273 162 E C -1.015 175.334 176.600 -0.419 0.000 0.924 162 E CA -0.432 55.736 56.400 -0.387 0.000 0.764 162 E CB 1.854 31.429 29.700 -0.208 0.000 1.104 162 E HN 0.429 nan 8.360 nan 0.000 0.406 163 V N 3.879 123.465 119.914 -0.547 0.000 2.630 163 V HA 0.440 4.557 4.120 -0.004 0.000 0.305 163 V C -0.692 175.155 176.094 -0.411 0.000 1.046 163 V CA -0.882 61.083 62.300 -0.559 0.000 0.934 163 V CB 1.709 32.921 31.823 -1.019 0.000 1.003 163 V HN 0.455 nan 8.190 nan 0.000 0.451 164 L N 5.686 126.784 121.223 -0.208 0.000 2.441 164 L HA 0.658 4.996 4.340 -0.004 0.000 0.270 164 L C -1.040 175.814 176.870 -0.026 0.000 0.973 164 L CA 0.171 54.950 54.840 -0.101 0.000 0.842 164 L CB 1.339 43.359 42.059 -0.064 0.000 1.239 164 L HN 0.555 nan 8.230 nan 0.000 0.406 165 I N 4.101 124.679 120.570 0.014 0.000 2.433 165 I HA 0.631 4.798 4.170 -0.004 0.000 0.292 165 I C -0.289 175.853 176.117 0.041 0.000 1.001 165 I CA -0.453 60.890 61.300 0.071 0.000 1.119 165 I CB 2.228 40.318 38.000 0.150 0.000 1.289 165 I HN 0.704 nan 8.210 nan 0.000 0.438 166 T N 2.121 116.663 114.554 -0.020 0.000 2.893 166 T HA 0.535 4.883 4.350 -0.004 0.000 0.293 166 T C -1.280 173.292 174.700 -0.214 0.000 1.027 166 T CA -0.768 61.252 62.100 -0.132 0.000 0.988 166 T CB 1.887 70.691 68.868 -0.107 0.000 1.043 166 T HN 0.407 nan 8.240 nan 0.000 0.461 167 Y N 1.850 121.765 120.300 -0.642 0.000 2.391 167 Y HA 0.572 5.119 4.550 -0.004 0.000 0.341 167 Y C -1.189 174.484 175.900 -0.377 0.000 0.965 167 Y CA -1.162 56.569 58.100 -0.615 0.000 1.067 167 Y CB 1.869 39.646 38.460 -1.139 0.000 1.199 167 Y HN 0.835 nan 8.280 nan 0.000 0.450 168 D N 3.262 123.150 120.400 -0.852 0.000 2.381 168 D HA 0.225 4.862 4.640 -0.004 0.000 0.235 168 D C 0.255 176.095 176.300 -0.768 0.000 1.068 168 D CA 0.022 53.661 54.000 -0.602 0.000 0.832 168 D CB 2.072 42.651 40.800 -0.367 0.000 1.101 168 D HN 0.721 nan 8.370 nan 0.000 0.515 169 S N 1.819 117.256 115.700 -0.439 0.000 2.370 169 S HA -0.198 4.270 4.470 -0.004 0.000 0.226 169 S C 2.010 176.506 174.600 -0.174 0.000 1.033 169 S CA 1.758 59.822 58.200 -0.227 0.000 1.011 169 S CB -0.053 63.127 63.200 -0.032 0.000 0.852 169 S HN 0.721 nan 8.310 nan 0.000 0.457 170 S N 1.693 117.298 115.700 -0.157 0.000 2.345 170 S HA -0.132 4.335 4.470 -0.004 0.000 0.220 170 S C 2.003 176.533 174.600 -0.117 0.000 1.031 170 S CA 1.644 59.780 58.200 -0.107 0.000 0.996 170 S CB -1.182 61.965 63.200 -0.088 0.000 0.882 170 S HN 0.687 nan 8.310 nan 0.000 0.445 171 T N -1.289 113.167 114.554 -0.163 0.000 3.081 171 T HA 0.229 4.576 4.350 -0.004 0.000 0.250 171 T C 0.578 175.185 174.700 -0.155 0.000 1.100 171 T CA 0.196 62.214 62.100 -0.137 0.000 1.038 171 T CB -0.673 68.117 68.868 -0.129 0.000 0.962 171 T HN 0.422 nan 8.240 nan 0.000 0.516 172 N N 0.989 119.533 118.700 -0.260 0.000 2.693 172 N HA -0.127 4.610 4.740 -0.004 0.000 0.249 172 N C -0.526 174.908 175.510 -0.125 0.000 1.119 172 N CA 0.338 53.263 53.050 -0.208 0.000 0.717 172 N CB -1.424 37.068 38.487 0.009 0.000 1.071 172 N HN 0.538 nan 8.380 nan 0.000 0.555 173 L N 1.384 122.453 121.223 -0.256 0.000 2.265 173 L HA 0.316 4.654 4.340 -0.004 0.000 0.288 173 L C -0.140 176.700 176.870 -0.051 0.000 1.058 173 L CA -0.528 54.248 54.840 -0.107 0.000 0.809 173 L CB 0.848 42.840 42.059 -0.112 0.000 1.179 173 L HN 0.006 nan 8.230 nan 0.000 0.429 174 L N 6.485 127.774 121.223 0.109 0.000 2.282 174 L HA 0.507 4.844 4.340 -0.004 0.000 0.288 174 L C -0.790 176.123 176.870 0.071 0.000 1.033 174 L CA -0.183 54.752 54.840 0.159 0.000 0.807 174 L CB 1.668 43.859 42.059 0.220 0.000 1.209 174 L HN 0.256 nan 8.230 nan 0.000 0.423 175 V N 4.994 124.932 119.914 0.040 0.000 2.483 175 V HA 0.838 4.955 4.120 -0.004 0.000 0.297 175 V C -0.109 176.013 176.094 0.046 0.000 1.027 175 V CA -0.508 61.810 62.300 0.031 0.000 0.855 175 V CB 1.282 33.105 31.823 -0.001 0.000 0.995 175 V HN 0.964 nan 8.190 nan 0.000 0.424 176 A N 3.854 126.711 122.820 0.062 0.000 2.331 176 A HA 0.955 5.272 4.320 -0.004 0.000 0.320 176 A C -0.048 177.581 177.584 0.075 0.000 1.138 176 A CA -0.358 51.726 52.037 0.078 0.000 0.790 176 A CB 1.567 20.617 19.000 0.084 0.000 1.206 176 A HN 1.133 nan 8.150 nan 0.000 0.470 177 S N 1.842 117.584 115.700 0.069 0.000 2.569 177 S HA 0.818 5.285 4.470 -0.004 0.000 0.280 177 S C -0.977 173.656 174.600 0.055 0.000 1.111 177 S CA -0.653 57.592 58.200 0.075 0.000 0.887 177 S CB 1.420 64.644 63.200 0.040 0.000 1.095 177 S HN 1.347 nan 8.310 nan 0.000 0.476 178 L N 2.396 123.679 121.223 0.100 0.000 2.422 178 L HA 0.912 5.250 4.340 -0.004 0.000 0.264 178 L C -1.471 175.447 176.870 0.080 0.000 0.984 178 L CA -0.875 53.964 54.840 -0.001 0.000 0.819 178 L CB 1.961 43.985 42.059 -0.058 0.000 1.330 178 L HN 0.963 nan 8.230 nan 0.000 0.410 179 V N 0.616 120.479 119.914 -0.084 0.000 2.971 179 V HA 0.538 4.655 4.120 -0.004 0.000 0.309 179 V C -1.843 174.184 176.094 -0.112 0.000 1.130 179 V CA -0.583 61.715 62.300 -0.003 0.000 0.964 179 V CB 1.879 33.698 31.823 -0.007 0.000 1.029 179 V HN 0.674 nan 8.190 nan 0.000 0.427 180 Y N 4.097 124.458 120.300 0.102 0.000 2.593 180 Y HA 0.501 5.049 4.550 -0.004 0.000 0.331 180 Y C -1.857 174.053 175.900 0.017 0.000 0.986 180 Y CA -2.033 56.097 58.100 0.051 0.000 1.262 180 Y CB 1.812 40.332 38.460 0.101 0.000 1.098 180 Y HN 0.511 nan 8.280 nan 0.000 0.506 181 P HA -0.259 nan 4.420 nan 0.000 0.217 181 P C 1.597 178.938 177.300 0.068 0.000 1.151 181 P CA 2.351 65.489 63.100 0.064 0.000 0.849 181 P CB 0.317 32.035 31.700 0.030 0.000 0.787 182 S N -1.421 114.329 115.700 0.085 0.000 2.387 182 S HA -0.144 4.323 4.470 -0.004 0.000 0.226 182 S C 1.809 176.429 174.600 0.033 0.000 1.026 182 S CA 0.823 59.051 58.200 0.046 0.000 0.972 182 S CB -0.979 62.238 63.200 0.029 0.000 0.814 182 S HN 0.108 nan 8.310 nan 0.000 0.477 183 Q N 0.954 120.790 119.800 0.059 0.000 2.402 183 Q HA 0.238 4.576 4.340 -0.004 0.000 0.206 183 Q C 0.115 176.148 176.000 0.054 0.000 0.919 183 Q CA 0.348 56.169 55.803 0.031 0.000 0.923 183 Q CB -0.303 28.432 28.738 -0.006 0.000 1.048 183 Q HN 0.736 nan 8.270 nan 0.000 0.515 184 K N 0.829 121.277 120.400 0.079 0.000 3.160 184 K HA -0.138 4.180 4.320 -0.004 0.000 0.280 184 K C -0.183 176.441 176.600 0.039 0.000 1.154 184 K CA 0.977 57.294 56.287 0.049 0.000 0.822 184 K CB -2.333 30.178 32.500 0.019 0.000 1.239 184 K HN 0.485 nan 8.250 nan 0.000 0.489 185 T N -1.481 113.132 114.554 0.098 0.000 2.929 185 T HA 0.667 5.014 4.350 -0.004 0.000 0.284 185 T C 0.055 174.745 174.700 -0.016 0.000 1.014 185 T CA -0.194 61.920 62.100 0.024 0.000 1.051 185 T CB 2.097 71.054 68.868 0.149 0.000 1.028 185 T HN 0.238 nan 8.240 nan 0.000 0.485 186 S N 0.714 116.193 115.700 -0.369 0.000 2.556 186 S HA 0.814 5.282 4.470 -0.004 0.000 0.271 186 S C -1.601 172.594 174.600 -0.675 0.000 1.135 186 S CA -1.017 57.013 58.200 -0.283 0.000 0.858 186 S CB 1.011 64.149 63.200 -0.104 0.000 1.114 186 S HN 0.660 nan 8.310 nan 0.000 0.468 187 F N 0.715 120.731 119.950 0.110 0.000 2.601 187 F HA 0.764 5.289 4.527 -0.004 0.000 0.309 187 F C -0.435 175.410 175.800 0.074 0.000 1.089 187 F CA -1.016 57.058 58.000 0.123 0.000 0.940 187 F CB 1.748 40.869 39.000 0.201 0.000 1.273 187 F HN 0.772 nan 8.300 nan 0.000 0.450 188 I N 2.236 122.941 120.570 0.226 0.000 2.722 188 I HA 0.800 4.967 4.170 -0.004 0.000 0.295 188 I C -1.798 174.392 176.117 0.121 0.000 1.161 188 I CA -0.809 60.574 61.300 0.138 0.000 1.032 188 I CB 1.978 40.025 38.000 0.078 0.000 1.244 188 I HN 0.415 nan 8.210 nan 0.000 0.421 189 V N 4.405 124.374 119.914 0.091 0.000 2.925 189 V HA 0.818 4.936 4.120 -0.004 0.000 0.311 189 V C -0.711 175.417 176.094 0.057 0.000 1.104 189 V CA -0.565 61.781 62.300 0.076 0.000 0.954 189 V CB 1.813 33.676 31.823 0.067 0.000 1.022 189 V HN 0.822 nan 8.190 nan 0.000 0.427 190 S N 0.843 116.573 115.700 0.050 0.000 2.535 190 S HA 0.856 5.324 4.470 -0.004 0.000 0.272 190 S C -1.528 173.097 174.600 0.041 0.000 1.149 190 S CA -0.599 57.626 58.200 0.042 0.000 0.888 190 S CB 2.557 65.773 63.200 0.026 0.000 1.110 190 S HN 0.891 nan 8.310 nan 0.000 0.463 191 D N 0.520 120.948 120.400 0.046 0.000 2.653 191 D HA 0.537 5.175 4.640 -0.004 0.000 0.258 191 D C -1.058 175.277 176.300 0.057 0.000 1.252 191 D CA -0.104 53.923 54.000 0.045 0.000 0.777 191 D CB 2.082 42.910 40.800 0.047 0.000 1.339 191 D HN 0.792 nan 8.370 nan 0.000 0.422 192 T N -1.009 113.575 114.554 0.050 0.000 2.845 192 T HA 0.690 5.038 4.350 -0.004 0.000 0.288 192 T C -0.144 174.610 174.700 0.090 0.000 0.980 192 T CA -0.534 61.605 62.100 0.065 0.000 1.071 192 T CB 1.060 69.948 68.868 0.034 0.000 0.941 192 T HN 0.150 nan 8.240 nan 0.000 0.487 193 V N 2.412 122.418 119.914 0.154 0.000 2.686 193 V HA 0.400 4.518 4.120 -0.004 0.000 0.306 193 V C -0.837 175.345 176.094 0.147 0.000 1.065 193 V CA -0.973 61.401 62.300 0.123 0.000 0.894 193 V CB 1.951 33.837 31.823 0.104 0.000 1.004 193 V HN 1.043 nan 8.190 nan 0.000 0.424 194 D N 3.543 123.977 120.400 0.057 0.000 2.456 194 D HA 0.368 5.006 4.640 -0.004 0.000 0.219 194 D C 0.757 177.019 176.300 -0.063 0.000 1.126 194 D CA -0.369 53.644 54.000 0.022 0.000 0.890 194 D CB 1.350 42.137 40.800 -0.023 0.000 1.025 194 D HN 0.264 nan 8.370 nan 0.000 0.511 195 L N 3.498 124.670 121.223 -0.084 0.000 2.131 195 L HA -0.098 4.240 4.340 -0.004 0.000 0.210 195 L C 2.200 178.850 176.870 -0.367 0.000 1.092 195 L CA 1.419 56.154 54.840 -0.175 0.000 0.759 195 L CB -0.449 41.504 42.059 -0.178 0.000 0.903 195 L HN 0.448 nan 8.230 nan 0.000 0.435 196 K N -1.070 118.982 120.400 -0.580 0.000 2.097 196 K HA -0.109 4.209 4.320 -0.004 0.000 0.206 196 K C 2.178 178.374 176.600 -0.673 0.000 1.049 196 K CA 1.487 57.057 56.287 -1.196 0.000 0.933 196 K CB -0.188 31.686 32.500 -1.043 0.000 0.717 196 K HN 0.241 nan 8.250 nan 0.000 0.442 197 S N 0.473 115.975 115.700 -0.330 0.000 2.383 197 S HA -0.094 4.373 4.470 -0.004 0.000 0.227 197 S C 1.918 176.483 174.600 -0.059 0.000 1.026 197 S CA 1.210 59.318 58.200 -0.154 0.000 0.981 197 S CB 0.166 63.309 63.200 -0.095 0.000 0.818 197 S HN 0.244 nan 8.310 nan 0.000 0.472 198 V N 0.125 120.012 119.914 -0.046 0.000 3.455 198 V HA 0.422 4.540 4.120 -0.004 0.000 0.250 198 V C 0.017 176.208 176.094 0.162 0.000 1.230 198 V CA 0.176 62.504 62.300 0.048 0.000 1.105 198 V CB 0.073 31.913 31.823 0.028 0.000 0.850 198 V HN 0.250 nan 8.190 nan 0.000 0.461 199 L N 3.011 124.303 121.223 0.114 0.000 2.334 199 L HA 0.542 4.880 4.340 -0.004 0.000 0.275 199 L C -2.294 174.820 176.870 0.406 0.000 1.036 199 L CA -1.966 53.006 54.840 0.221 0.000 0.807 199 L CB 1.816 43.975 42.059 0.166 0.000 1.231 199 L HN 0.110 nan 8.230 nan 0.000 0.438 200 P HA 0.136 nan 4.420 nan 0.000 0.276 200 P C -0.179 177.314 177.300 0.322 0.000 1.244 200 P CA -0.429 62.852 63.100 0.302 0.000 0.801 200 P CB 0.997 32.737 31.700 0.068 0.000 1.006 201 E N 0.522 120.681 120.200 -0.069 0.000 2.147 201 E HA -0.179 4.169 4.350 -0.004 0.000 0.199 201 E C -0.183 176.199 176.600 -0.364 0.000 1.005 201 E CA 1.614 57.640 56.400 -0.624 0.000 0.810 201 E CB -0.138 29.116 29.700 -0.743 0.000 0.736 201 E HN 0.502 nan 8.360 nan 0.000 0.460 202 W N 0.431 121.673 121.300 -0.097 0.000 2.529 202 W HA 0.406 5.064 4.660 -0.004 0.000 0.321 202 W C -0.420 176.078 176.519 -0.035 0.000 1.047 202 W CA -0.772 56.542 57.345 -0.051 0.000 1.216 202 W CB 1.392 30.809 29.460 -0.071 0.000 1.357 202 W HN -0.244 nan 8.180 nan 0.000 0.489 203 V N -0.319 119.689 119.914 0.157 0.000 3.130 203 V HA 0.758 4.875 4.120 -0.004 0.000 0.310 203 V C -0.484 175.613 176.094 0.005 0.000 1.158 203 V CA -1.156 61.171 62.300 0.045 0.000 1.029 203 V CB 1.779 33.602 31.823 0.001 0.000 1.057 203 V HN 0.334 nan 8.190 nan 0.000 0.436 204 S N 1.219 116.850 115.700 -0.116 0.000 2.508 204 S HA 0.729 5.197 4.470 -0.004 0.000 0.284 204 S C -0.423 174.118 174.600 -0.099 0.000 1.192 204 S CA -0.444 57.669 58.200 -0.146 0.000 1.070 204 S CB 1.466 64.399 63.200 -0.444 0.000 1.004 204 S HN 0.770 nan 8.310 nan 0.000 0.493 205 V N 3.045 123.000 119.914 0.067 0.000 2.435 205 V HA 0.892 5.009 4.120 -0.004 0.000 0.290 205 V C 0.703 176.970 176.094 0.289 0.000 1.030 205 V CA 0.307 62.617 62.300 0.015 0.000 0.881 205 V CB 1.198 32.864 31.823 -0.262 0.000 0.983 205 V HN 1.093 nan 8.190 nan 0.000 0.445 206 G N 3.974 112.655 108.800 -0.198 0.000 2.393 206 G HA2 0.472 4.429 3.960 -0.004 0.000 0.264 206 G HA3 0.472 4.429 3.960 -0.004 0.000 0.264 206 G C -1.827 172.283 174.900 -1.316 0.000 1.221 206 G CA -0.529 44.148 45.100 -0.705 0.000 0.912 206 G HN 0.359 nan 8.290 nan 0.000 0.483 207 F N 0.024 119.512 119.950 -0.769 0.000 2.579 207 F HA 0.866 5.391 4.527 -0.004 0.000 0.324 207 F C 0.515 175.979 175.800 -0.561 0.000 1.058 207 F CA -0.807 56.826 58.000 -0.611 0.000 0.944 207 F CB 2.590 41.220 39.000 -0.616 0.000 1.245 207 F HN 0.513 nan 8.300 nan 0.000 0.477 208 S N 0.646 116.246 115.700 -0.166 0.000 2.536 208 S HA 0.920 5.388 4.470 -0.004 0.000 0.271 208 S C -1.466 173.073 174.600 -0.103 0.000 1.134 208 S CA -0.259 57.842 58.200 -0.164 0.000 0.897 208 S CB 1.456 64.566 63.200 -0.149 0.000 1.094 208 S HN 1.121 nan 8.310 nan 0.000 0.473 209 A N 1.888 124.649 122.820 -0.099 0.000 2.610 209 A HA 0.923 5.240 4.320 -0.004 0.000 0.291 209 A C -0.555 176.998 177.584 -0.053 0.000 1.086 209 A CA -0.331 51.660 52.037 -0.075 0.000 0.677 209 A CB 1.319 20.255 19.000 -0.106 0.000 1.278 209 A HN 1.404 nan 8.150 nan 0.000 0.414 210 T N -1.751 112.784 114.554 -0.032 0.000 2.821 210 T HA 0.837 5.184 4.350 -0.004 0.000 0.306 210 T C -0.258 174.435 174.700 -0.012 0.000 1.313 210 T CA 0.031 62.123 62.100 -0.015 0.000 1.012 210 T CB 1.294 70.169 68.868 0.011 0.000 1.298 210 T HN 1.882 nan 8.240 nan 0.000 0.502 211 T N -1.374 113.176 114.554 -0.006 0.000 2.942 211 T HA 0.780 5.127 4.350 -0.004 0.000 0.289 211 T C 0.831 175.532 174.700 0.000 0.000 1.044 211 T CA -0.458 61.638 62.100 -0.007 0.000 1.023 211 T CB 1.118 69.982 68.868 -0.008 0.000 1.123 211 T HN 1.174 nan 8.240 nan 0.000 0.512 212 G N 0.125 108.922 108.800 -0.005 0.000 2.630 212 G HA2 0.384 4.341 3.960 -0.004 0.000 0.236 212 G HA3 0.384 4.341 3.960 -0.004 0.000 0.236 212 G C 0.878 175.780 174.900 0.004 0.000 1.248 212 G CA -0.473 44.625 45.100 -0.003 0.000 0.844 212 G HN 1.105 nan 8.290 nan 0.000 0.588 213 I N -1.794 118.781 120.570 0.009 0.000 3.812 213 I HA 0.278 4.445 4.170 -0.004 0.000 0.320 213 I C -0.323 175.798 176.117 0.007 0.000 1.276 213 I CA -0.446 60.862 61.300 0.014 0.000 1.164 213 I CB -0.176 37.840 38.000 0.026 0.000 1.009 213 I HN 0.044 nan 8.210 nan 0.000 0.431 214 N N 1.376 120.076 118.700 0.001 0.000 2.346 214 N HA 0.129 4.866 4.740 -0.004 0.000 0.289 214 N C 0.636 176.145 175.510 -0.002 0.000 1.027 214 N CA -0.424 52.625 53.050 -0.001 0.000 0.864 214 N CB 2.203 40.687 38.487 -0.006 0.000 1.370 214 N HN -0.140 nan 8.380 nan 0.000 0.481 215 K N 1.567 121.967 120.400 -0.000 0.000 2.163 215 K HA -0.229 4.088 4.320 -0.004 0.000 0.222 215 K C 1.581 178.181 176.600 -0.001 0.000 0.990 215 K CA 2.271 58.558 56.287 0.000 0.000 0.959 215 K CB -1.138 31.362 32.500 0.000 0.000 0.882 215 K HN 0.835 nan 8.250 nan 0.000 0.472 216 G N 0.124 108.923 108.800 -0.002 0.000 3.314 216 G HA2 0.115 4.073 3.960 -0.004 0.000 0.238 216 G HA3 0.115 4.073 3.960 -0.004 0.000 0.238 216 G C 0.012 174.909 174.900 -0.005 0.000 1.184 216 G CA -0.252 44.847 45.100 -0.002 0.000 0.806 216 G HN 0.593 nan 8.290 nan 0.000 0.536 217 N N 0.448 119.143 118.700 -0.008 0.000 2.898 217 N HA 0.429 5.167 4.740 -0.004 0.000 0.245 217 N C -0.808 174.693 175.510 -0.015 0.000 1.185 217 N CA -0.482 52.559 53.050 -0.016 0.000 0.879 217 N CB 1.987 40.462 38.487 -0.019 0.000 1.157 217 N HN 0.127 nan 8.380 nan 0.000 0.503 218 V N -0.975 118.932 119.914 -0.011 0.000 3.160 218 V HA 0.757 4.875 4.120 -0.004 0.000 0.310 218 V C -0.929 175.165 176.094 0.000 0.000 1.181 218 V CA -0.885 61.411 62.300 -0.006 0.000 1.047 218 V CB 2.262 34.085 31.823 0.001 0.000 1.068 218 V HN 0.522 nan 8.190 nan 0.000 0.441 219 E N -0.071 120.133 120.200 0.007 0.000 2.409 219 E HA 0.561 4.909 4.350 -0.004 0.000 0.280 219 E C -1.173 175.445 176.600 0.029 0.000 1.079 219 E CA -0.659 55.760 56.400 0.031 0.000 0.840 219 E CB 1.725 31.440 29.700 0.026 0.000 1.309 219 E HN 1.037 nan 8.360 nan 0.000 0.447 220 T N -0.312 114.274 114.554 0.053 0.000 2.928 220 T HA 0.499 4.847 4.350 -0.004 0.000 0.284 220 T C -0.214 174.505 174.700 0.031 0.000 1.008 220 T CA -0.948 61.172 62.100 0.032 0.000 1.057 220 T CB 0.616 69.510 68.868 0.042 0.000 1.018 220 T HN 0.449 nan 8.240 nan 0.000 0.493 221 N N 2.581 121.270 118.700 -0.019 0.000 2.790 221 N HA 0.234 4.972 4.740 -0.004 0.000 0.256 221 N C -1.557 173.887 175.510 -0.110 0.000 1.409 221 N CA -0.451 52.560 53.050 -0.064 0.000 0.799 221 N CB 1.168 39.593 38.487 -0.104 0.000 1.170 221 N HN 0.636 nan 8.380 nan 0.000 0.507 222 D N 0.751 121.118 120.400 -0.055 0.000 2.192 222 D HA 0.324 4.961 4.640 -0.004 0.000 0.246 222 D C 0.130 176.366 176.300 -0.106 0.000 1.042 222 D CA -0.324 53.616 54.000 -0.099 0.000 0.847 222 D CB 2.850 43.629 40.800 -0.035 0.000 1.186 222 D HN -0.061 nan 8.370 nan 0.000 0.461 223 V N 2.787 122.534 119.914 -0.278 0.000 2.384 223 V HA 0.192 4.310 4.120 -0.004 0.000 0.287 223 V C 1.310 177.346 176.094 -0.097 0.000 1.020 223 V CA -0.534 61.592 62.300 -0.290 0.000 0.850 223 V CB 1.574 32.903 31.823 -0.824 0.000 0.987 223 V HN 0.463 nan 8.190 nan 0.000 0.436 224 L N 3.015 124.319 121.223 0.136 0.000 2.416 224 L HA 0.251 4.588 4.340 -0.004 0.000 0.216 224 L C 0.804 177.957 176.870 0.471 0.000 1.098 224 L CA 0.543 55.537 54.840 0.257 0.000 0.840 224 L CB 0.260 42.418 42.059 0.164 0.000 0.981 224 L HN 0.827 nan 8.230 nan 0.000 0.462 225 S N -2.297 113.728 115.700 0.542 0.000 2.567 225 S HA 0.525 4.992 4.470 -0.004 0.000 0.270 225 S C -2.037 172.993 174.600 0.718 0.000 1.152 225 S CA -0.765 57.754 58.200 0.531 0.000 0.835 225 S CB 2.285 65.666 63.200 0.301 0.000 1.115 225 S HN 0.165 nan 8.310 nan 0.000 0.459 226 W N 2.029 123.569 121.300 0.401 0.000 3.573 226 W HA 0.698 5.356 4.660 -0.004 0.000 0.306 226 W C -1.634 175.035 176.519 0.250 0.000 1.227 226 W CA -0.129 57.518 57.345 0.504 0.000 1.212 226 W CB 1.608 31.581 29.460 0.855 0.000 1.331 226 W HN 1.375 nan 8.180 nan 0.000 0.524 227 S N 4.845 120.639 115.700 0.157 0.000 2.548 227 S HA 0.822 5.289 4.470 -0.004 0.000 0.276 227 S C -1.751 172.590 174.600 -0.431 0.000 1.129 227 S CA -0.584 57.416 58.200 -0.333 0.000 0.931 227 S CB 2.039 65.178 63.200 -0.101 0.000 1.068 227 S HN 0.607 nan 8.310 nan 0.000 0.480 228 F N 1.920 121.140 119.950 -1.217 0.000 2.576 228 F HA 0.836 5.361 4.527 -0.003 0.000 0.313 228 F C -0.814 174.575 175.800 -0.685 0.000 1.078 228 F CA -0.297 57.129 58.000 -0.956 0.000 0.921 228 F CB 1.987 40.109 39.000 -1.463 0.000 1.232 228 F HN 1.087 nan 8.300 nan 0.000 0.459 229 A N 3.373 125.577 122.820 -1.026 0.000 2.459 229 A HA 0.672 4.990 4.320 -0.004 0.000 0.296 229 A C -1.501 175.700 177.584 -0.637 0.000 1.039 229 A CA -0.470 51.250 52.037 -0.527 0.000 0.698 229 A CB 1.542 20.431 19.000 -0.185 0.000 1.261 229 A HN 0.791 nan 8.150 nan 0.000 0.405 230 S N 1.408 116.937 115.700 -0.285 0.000 2.547 230 S HA 0.688 5.156 4.470 -0.004 0.000 0.281 230 S C -1.114 173.502 174.600 0.026 0.000 1.118 230 S CA -0.537 57.625 58.200 -0.064 0.000 0.947 230 S CB 1.239 64.517 63.200 0.131 0.000 1.053 230 S HN 0.774 nan 8.310 nan 0.000 0.482 231 K N 3.939 124.368 120.400 0.049 0.000 2.502 231 K HA 0.560 4.877 4.320 -0.004 0.000 0.254 231 K C -1.802 174.834 176.600 0.060 0.000 0.947 231 K CA -0.785 55.525 56.287 0.037 0.000 0.834 231 K CB 1.197 33.701 32.500 0.007 0.000 1.112 231 K HN 0.518 nan 8.250 nan 0.000 0.427 232 L N 4.024 125.277 121.223 0.049 0.000 2.280 232 L HA 0.428 4.766 4.340 -0.004 0.000 0.287 232 L C -0.389 176.503 176.870 0.036 0.000 1.023 232 L CA 0.903 55.771 54.840 0.048 0.000 0.819 232 L CB 0.977 43.044 42.059 0.014 0.000 1.212 232 L HN 0.924 nan 8.230 nan 0.000 0.420 233 S N 0.000 115.726 115.700 0.043 0.000 2.498 233 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 233 S CA 0.000 58.220 58.200 0.034 0.000 1.107 233 S CB 0.000 63.219 63.200 0.032 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517