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 3bh2_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVKDEVIKQI STPLTSPAFP RGPYKFHNRE YFNIVYRTDM DALRKVVPEP DATA SEQUENCE LEIDEPLVRF EIMAMHDTSG LGCYTESGQA IPVSFNGVKG DYLHMMYLDN DATA SEQUENCE EPAIAVGREL SAYPKKLGYP KLFVDSDTLV GTLDYGKLRV ATATMGYKHK DATA SEQUENCE ALDANEAKDQ ICRPNYMLKI IPNYDGSPRI CELINAKITD VTVHEAWTGP DATA SEQUENCE TRLQLFDHAM APLNDLPVKE IVSSSHILAD IILPRAEVIY DYLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 V N 0.104 120.016 119.914 -0.004 0.000 2.834 2 V HA 0.443 4.569 4.120 0.010 0.000 0.301 2 V C 1.167 177.259 176.094 -0.002 0.000 1.066 2 V CA -0.234 62.064 62.300 -0.003 0.000 1.052 2 V CB 1.055 32.877 31.823 -0.002 0.000 1.021 2 V HN 1.014 nan 8.190 nan 0.000 0.480 3 K N 1.155 121.554 120.400 -0.001 0.000 2.097 3 K HA -0.224 4.102 4.320 0.010 0.000 0.214 3 K C 1.458 178.059 176.600 0.001 0.000 1.052 3 K CA 2.622 58.909 56.287 0.000 0.000 0.932 3 K CB -0.240 32.260 32.500 0.001 0.000 0.716 3 K HN 0.861 nan 8.250 nan 0.000 0.455 4 D N -0.248 120.152 120.400 0.001 0.000 2.317 4 D HA -0.078 4.568 4.640 0.010 0.000 0.211 4 D C 1.605 177.905 176.300 0.000 0.000 0.966 4 D CA 0.772 54.773 54.000 0.001 0.000 0.876 4 D CB 0.172 40.973 40.800 0.001 0.000 0.927 4 D HN 0.169 nan 8.370 nan 0.000 0.519 5 E N -0.115 120.084 120.200 -0.002 0.000 2.190 5 E HA -0.058 4.298 4.350 0.010 0.000 0.191 5 E C 2.047 178.644 176.600 -0.006 0.000 0.978 5 E CA 0.172 56.569 56.400 -0.004 0.000 0.839 5 E CB 0.149 29.846 29.700 -0.005 0.000 0.787 5 E HN 0.147 nan 8.360 nan 0.000 0.473 6 V N 0.724 120.635 119.914 -0.005 0.000 2.358 6 V HA -0.206 3.920 4.120 0.010 0.000 0.246 6 V C 2.106 178.197 176.094 -0.004 0.000 1.047 6 V CA 1.843 64.139 62.300 -0.007 0.000 1.035 6 V CB -0.937 30.883 31.823 -0.005 0.000 0.658 6 V HN 0.427 nan 8.190 nan 0.000 0.452 7 I N -1.622 118.949 120.570 0.001 0.000 2.756 7 I HA -0.100 4.076 4.170 0.010 0.000 0.262 7 I C 2.372 178.492 176.117 0.004 0.000 1.225 7 I CA 1.687 62.990 61.300 0.005 0.000 1.472 7 I CB -0.759 37.245 38.000 0.008 0.000 1.094 7 I HN 0.229 nan 8.210 nan 0.000 0.454 8 K N 0.440 120.840 120.400 0.000 0.000 2.366 8 K HA 0.033 4.359 4.320 0.010 0.000 0.198 8 K C 0.547 177.143 176.600 -0.006 0.000 1.044 8 K CA 0.315 56.602 56.287 -0.000 0.000 0.973 8 K CB 0.019 32.518 32.500 -0.002 0.000 0.767 8 K HN 0.261 nan 8.250 nan 0.000 0.475 9 Q N 0.660 120.451 119.800 -0.015 0.000 2.314 9 Q HA 0.074 4.420 4.340 0.010 0.000 0.258 9 Q C 0.847 176.824 176.000 -0.038 0.000 0.954 9 Q CA 0.265 56.048 55.803 -0.033 0.000 0.890 9 Q CB 1.097 29.811 28.738 -0.041 0.000 1.210 9 Q HN 0.161 nan 8.270 nan 0.000 0.410 10 I N 0.028 120.559 120.570 -0.065 0.000 2.500 10 I HA -0.058 4.118 4.170 0.010 0.000 0.252 10 I C 0.440 176.468 176.117 -0.149 0.000 1.142 10 I CA 0.658 61.919 61.300 -0.065 0.000 1.451 10 I CB 0.367 38.349 38.000 -0.031 0.000 1.093 10 I HN 0.516 nan 8.210 nan 0.000 0.430 11 S N -1.536 114.013 115.700 -0.252 0.000 2.727 11 S HA 0.444 4.920 4.470 0.010 0.000 0.278 11 S C -0.538 173.948 174.600 -0.189 0.000 1.186 11 S CA -0.157 57.875 58.200 -0.280 0.000 0.836 11 S CB 1.232 64.027 63.200 -0.676 0.000 1.186 11 S HN 0.318 nan 8.310 nan 0.000 0.499 12 T N 0.578 115.049 114.554 -0.137 0.000 2.942 12 T HA 0.770 5.126 4.350 0.010 0.000 0.289 12 T C -3.058 171.592 174.700 -0.083 0.000 1.044 12 T CA -2.054 59.995 62.100 -0.086 0.000 1.023 12 T CB 0.817 69.662 68.868 -0.037 0.000 1.123 12 T HN 0.359 nan 8.240 nan 0.000 0.512 13 P HA 0.030 nan 4.420 nan 0.000 0.263 13 P C 0.962 178.230 177.300 -0.055 0.000 1.175 13 P CA -0.290 62.784 63.100 -0.043 0.000 0.761 13 P CB 0.260 31.940 31.700 -0.033 0.000 0.794 14 L N 4.556 125.754 121.223 -0.042 0.000 2.051 14 L HA -0.208 4.138 4.340 0.010 0.000 0.214 14 L C 1.740 178.584 176.870 -0.042 0.000 1.076 14 L CA 2.788 57.603 54.840 -0.042 0.000 0.758 14 L CB -1.238 40.804 42.059 -0.028 0.000 0.890 14 L HN 0.494 nan 8.230 nan 0.000 0.433 15 T N -5.066 109.468 114.554 -0.034 0.000 3.145 15 T HA 0.225 4.581 4.350 0.010 0.000 0.255 15 T C 0.741 175.422 174.700 -0.032 0.000 1.039 15 T CA 0.423 62.506 62.100 -0.030 0.000 0.928 15 T CB -0.118 68.737 68.868 -0.021 0.000 1.029 15 T HN 0.221 nan 8.240 nan 0.000 0.554 16 S N 2.183 117.859 115.700 -0.041 0.000 2.787 16 S HA 0.400 4.876 4.470 0.010 0.000 0.140 16 S C -3.064 171.499 174.600 -0.061 0.000 1.240 16 S CA -0.908 57.268 58.200 -0.041 0.000 1.163 16 S CB 0.307 63.491 63.200 -0.027 0.000 1.652 16 S HN 0.117 nan 8.310 nan 0.000 0.443 17 P HA 0.245 nan 4.420 nan 0.000 0.270 17 P C 0.855 178.065 177.300 -0.150 0.000 1.223 17 P CA -0.078 62.920 63.100 -0.169 0.000 0.785 17 P CB 0.547 32.092 31.700 -0.259 0.000 0.923 18 A N 2.082 124.798 122.820 -0.173 0.000 2.024 18 A HA -0.031 4.295 4.320 0.010 0.000 0.220 18 A C 0.635 178.282 177.584 0.105 0.000 1.164 18 A CA 1.560 53.587 52.037 -0.016 0.000 0.643 18 A CB -1.223 17.831 19.000 0.091 0.000 0.806 18 A HN 0.631 nan 8.150 nan 0.000 0.451 19 F N -3.846 116.100 119.950 -0.007 0.000 2.631 19 F HA 0.754 5.287 4.527 0.010 0.000 0.308 19 F C -3.196 172.643 175.800 0.065 0.000 1.097 19 F CA -3.088 54.917 58.000 0.008 0.000 0.952 19 F CB 0.928 39.912 39.000 -0.028 0.000 1.307 19 F HN -0.209 nan 8.300 nan 0.000 0.450 20 P HA 0.372 nan 4.420 nan 0.000 0.281 20 P C -1.066 176.437 177.300 0.338 0.000 1.281 20 P CA -0.665 62.552 63.100 0.195 0.000 0.811 20 P CB 1.028 32.822 31.700 0.155 0.000 1.154 21 R N -0.226 120.369 120.500 0.158 0.000 2.590 21 R HA 0.396 4.742 4.340 0.010 0.000 0.274 21 R C 1.138 177.352 176.300 -0.143 0.000 1.061 21 R CA -0.124 56.035 56.100 0.098 0.000 1.081 21 R CB -0.219 30.098 30.300 0.029 0.000 0.984 21 R HN 0.589 nan 8.270 nan 0.000 0.448 22 G N 2.585 111.109 108.800 -0.460 0.000 2.485 22 G HA2 0.243 4.208 3.960 0.010 0.000 0.260 22 G HA3 0.243 4.208 3.960 0.010 0.000 0.260 22 G C -1.806 172.853 174.900 -0.402 0.000 1.459 22 G CA -0.777 43.717 45.100 -1.011 0.000 1.060 22 G HN 0.457 nan 8.290 nan 0.000 0.546 23 P HA 0.177 nan 4.420 nan 0.000 0.272 23 P C -1.570 175.472 177.300 -0.430 0.000 1.223 23 P CA 0.034 62.939 63.100 -0.326 0.000 0.784 23 P CB 0.415 32.063 31.700 -0.087 0.000 0.923 24 Y N 0.501 120.862 120.300 0.101 0.000 2.434 24 Y HA 0.360 4.915 4.550 0.009 0.000 0.341 24 Y C 0.913 176.874 175.900 0.102 0.000 0.965 24 Y CA -0.597 57.531 58.100 0.047 0.000 1.205 24 Y CB 1.083 39.573 38.460 0.049 0.000 1.121 24 Y HN 0.108 nan 8.280 nan 0.000 0.507 25 K N 3.746 124.212 120.400 0.110 0.000 2.264 25 K HA 0.345 4.671 4.320 0.010 0.000 0.277 25 K C -1.355 175.314 176.600 0.115 0.000 1.067 25 K CA -0.345 56.042 56.287 0.167 0.000 0.900 25 K CB 0.423 32.987 32.500 0.106 0.000 1.124 25 K HN 0.418 nan 8.250 nan 0.000 0.469 26 F N 3.050 123.084 119.950 0.141 0.000 2.377 26 F HA 0.125 4.656 4.527 0.007 0.000 0.360 26 F C 0.492 176.394 175.800 0.170 0.000 1.147 26 F CA -0.743 57.330 58.000 0.122 0.000 1.170 26 F CB 0.101 39.137 39.000 0.060 0.000 1.339 26 F HN 0.495 nan 8.300 nan 0.000 0.552 27 H N 4.050 123.235 119.070 0.191 0.000 2.562 27 H HA 0.294 4.852 4.556 0.003 0.000 0.314 27 H C 0.361 175.813 175.328 0.206 0.000 1.079 27 H CA -0.611 55.549 56.048 0.186 0.000 1.349 27 H CB 0.406 30.241 29.762 0.121 0.000 1.432 27 H HN 0.501 nan 8.280 nan 0.000 0.479 28 N N 2.731 121.315 118.700 -0.194 0.000 2.738 28 N HA -0.246 4.500 4.740 0.010 0.000 0.249 28 N C -0.533 175.083 175.510 0.177 0.000 1.047 28 N CA 0.607 53.597 53.050 -0.100 0.000 0.707 28 N CB -0.883 37.374 38.487 -0.384 0.000 0.937 28 N HN 0.737 nan 8.380 nan 0.000 0.545 29 R N 1.242 121.839 120.500 0.162 0.000 2.370 29 R HA 0.136 4.482 4.340 0.010 0.000 0.309 29 R C 0.064 176.423 176.300 0.098 0.000 1.059 29 R CA 0.095 56.241 56.100 0.076 0.000 0.981 29 R CB 0.511 30.804 30.300 -0.013 0.000 0.972 29 R HN 0.228 nan 8.270 nan 0.000 0.437 30 E N 4.483 124.734 120.200 0.085 0.000 2.113 30 E HA 0.130 4.486 4.350 0.010 0.000 0.273 30 E C -1.329 175.337 176.600 0.111 0.000 0.924 30 E CA -0.643 55.887 56.400 0.217 0.000 0.764 30 E CB 0.607 30.546 29.700 0.399 0.000 1.104 30 E HN 0.545 nan 8.360 nan 0.000 0.406 31 Y N 3.234 123.649 120.300 0.191 0.000 2.310 31 Y HA 0.334 4.888 4.550 0.007 0.000 0.326 31 Y C -0.322 175.782 175.900 0.339 0.000 1.151 31 Y CA -0.780 57.430 58.100 0.185 0.000 1.195 31 Y CB 0.982 39.513 38.460 0.119 0.000 1.210 31 Y HN 0.463 nan 8.280 nan 0.000 0.483 32 F N 4.914 125.000 119.950 0.227 0.000 2.646 32 F HA 0.448 4.982 4.527 0.011 0.000 0.364 32 F C -1.349 174.550 175.800 0.166 0.000 1.137 32 F CA -1.745 56.355 58.000 0.168 0.000 1.085 32 F CB 0.156 39.194 39.000 0.062 0.000 1.331 32 F HN 0.494 nan 8.300 nan 0.000 0.472 33 N N 6.631 125.613 118.700 0.470 0.000 2.443 33 N HA 0.569 5.315 4.740 0.010 0.000 0.295 33 N C -0.849 174.802 175.510 0.235 0.000 1.076 33 N CA -0.284 52.909 53.050 0.238 0.000 0.919 33 N CB 2.473 41.069 38.487 0.182 0.000 1.176 33 N HN 0.507 nan 8.380 nan 0.000 0.487 34 I N 1.418 122.103 120.570 0.191 0.000 2.531 34 I HA 0.168 4.344 4.170 0.010 0.000 0.283 34 I C -0.657 175.591 176.117 0.218 0.000 1.083 34 I CA -0.816 60.610 61.300 0.210 0.000 1.071 34 I CB 1.925 40.026 38.000 0.169 0.000 1.210 34 I HN -0.019 nan 8.210 nan 0.000 0.450 35 V N 7.215 127.219 119.914 0.149 0.000 2.432 35 V HA 0.291 4.417 4.120 0.010 0.000 0.271 35 V C -0.566 175.609 176.094 0.135 0.000 1.046 35 V CA -0.219 62.127 62.300 0.077 0.000 0.945 35 V CB 0.496 32.343 31.823 0.040 0.000 0.992 35 V HN 0.603 nan 8.190 nan 0.000 0.471 36 Y N 3.102 123.425 120.300 0.038 0.000 2.581 36 Y HA 0.768 5.324 4.550 0.009 0.000 0.345 36 Y C -0.435 175.476 175.900 0.018 0.000 1.036 36 Y CA -1.795 56.316 58.100 0.019 0.000 1.042 36 Y CB 1.252 39.711 38.460 -0.002 0.000 1.289 36 Y HN 0.524 nan 8.280 nan 0.000 0.471 37 R N 1.711 122.337 120.500 0.210 0.000 2.410 37 R HA 0.600 4.946 4.340 0.010 0.000 0.288 37 R C -0.755 175.678 176.300 0.222 0.000 1.051 37 R CA -0.069 56.103 56.100 0.119 0.000 1.021 37 R CB 1.270 31.620 30.300 0.083 0.000 1.032 37 R HN 1.030 nan 8.270 nan 0.000 0.481 38 T N 1.007 115.635 114.554 0.124 0.000 2.742 38 T HA 0.227 4.583 4.350 0.010 0.000 0.282 38 T C -1.186 173.557 174.700 0.071 0.000 1.025 38 T CA -0.811 61.378 62.100 0.148 0.000 1.020 38 T CB 0.957 69.925 68.868 0.166 0.000 1.317 38 T HN 0.595 nan 8.240 nan 0.000 0.538 39 D N 2.208 122.645 120.400 0.062 0.000 2.493 39 D HA 0.057 4.703 4.640 0.010 0.000 0.240 39 D C 0.915 177.227 176.300 0.020 0.000 1.142 39 D CA 0.085 54.106 54.000 0.035 0.000 0.872 39 D CB 0.922 41.741 40.800 0.032 0.000 1.173 39 D HN 0.437 nan 8.370 nan 0.000 0.467 40 M N 2.468 122.074 119.600 0.010 0.000 2.132 40 M HA -0.147 4.339 4.480 0.010 0.000 0.263 40 M C 1.062 177.359 176.300 -0.005 0.000 1.065 40 M CA 1.600 56.899 55.300 -0.001 0.000 1.122 40 M CB -0.113 32.485 32.600 -0.003 0.000 1.365 40 M HN 0.192 nan 8.290 nan 0.000 0.411 41 D N 0.215 120.615 120.400 0.000 0.000 2.117 41 D HA -0.092 4.554 4.640 0.010 0.000 0.197 41 D C 1.983 178.283 176.300 -0.001 0.000 0.987 41 D CA 1.852 55.851 54.000 -0.001 0.000 0.829 41 D CB -0.429 40.373 40.800 0.003 0.000 0.961 41 D HN 0.495 nan 8.370 nan 0.000 0.460 42 A N 0.741 123.565 122.820 0.007 0.000 1.902 42 A HA -0.107 4.219 4.320 0.010 0.000 0.217 42 A C 2.317 179.896 177.584 -0.008 0.000 1.181 42 A CA 0.757 52.801 52.037 0.011 0.000 0.623 42 A CB -0.723 18.295 19.000 0.029 0.000 0.818 42 A HN 0.235 nan 8.150 nan 0.000 0.443 43 L N -1.295 119.917 121.223 -0.018 0.000 2.027 43 L HA -0.162 4.183 4.340 0.010 0.000 0.206 43 L C 2.811 179.647 176.870 -0.057 0.000 1.074 43 L CA 1.759 56.571 54.840 -0.047 0.000 0.745 43 L CB -0.354 41.682 42.059 -0.039 0.000 0.898 43 L HN 0.406 nan 8.230 nan 0.000 0.433 44 R N 0.032 120.508 120.500 -0.041 0.000 2.105 44 R HA -0.189 4.157 4.340 0.010 0.000 0.239 44 R C 2.258 178.529 176.300 -0.047 0.000 1.135 44 R CA 1.471 57.544 56.100 -0.045 0.000 0.967 44 R CB 0.025 30.305 30.300 -0.032 0.000 0.861 44 R HN 0.301 nan 8.270 nan 0.000 0.442 45 K N -0.690 119.691 120.400 -0.032 0.000 2.211 45 K HA -0.084 4.242 4.320 0.010 0.000 0.203 45 K C 1.792 178.377 176.600 -0.025 0.000 1.050 45 K CA 1.134 57.408 56.287 -0.021 0.000 0.945 45 K CB 0.133 32.631 32.500 -0.002 0.000 0.732 45 K HN 0.099 nan 8.250 nan 0.000 0.451 46 V N 1.068 120.955 119.914 -0.045 0.000 2.825 46 V HA -0.032 4.093 4.120 0.010 0.000 0.246 46 V C 0.768 176.820 176.094 -0.071 0.000 1.068 46 V CA 0.475 62.748 62.300 -0.045 0.000 1.088 46 V CB 0.641 32.365 31.823 -0.166 0.000 0.733 46 V HN -0.058 nan 8.190 nan 0.000 0.468 47 V N 3.848 123.676 119.914 -0.144 0.000 2.488 47 V HA 0.243 4.369 4.120 0.010 0.000 0.277 47 V C -2.011 173.903 176.094 -0.299 0.000 1.046 47 V CA -1.309 60.807 62.300 -0.307 0.000 0.986 47 V CB 0.880 32.571 31.823 -0.219 0.000 0.989 47 V HN 0.381 nan 8.190 nan 0.000 0.475 48 P HA 0.326 nan 4.420 nan 0.000 0.285 48 P C -0.362 176.846 177.300 -0.153 0.000 1.259 48 P CA -0.621 62.340 63.100 -0.231 0.000 0.794 48 P CB 0.826 32.394 31.700 -0.221 0.000 0.940 49 E N 3.729 123.887 120.200 -0.070 0.000 2.413 49 E HA 0.037 4.393 4.350 0.010 0.000 0.263 49 E C -1.465 175.112 176.600 -0.039 0.000 1.015 49 E CA -1.215 55.145 56.400 -0.066 0.000 0.916 49 E CB 0.330 30.005 29.700 -0.043 0.000 0.947 49 E HN 0.410 nan 8.360 nan 0.000 0.440 50 P HA 0.104 nan 4.420 nan 0.000 0.258 50 P C -0.263 176.937 177.300 -0.166 0.000 1.416 50 P CA 0.102 63.047 63.100 -0.258 0.000 0.927 50 P CB 0.185 31.605 31.700 -0.467 0.000 1.444 51 L N 0.366 121.515 121.223 -0.124 0.000 2.456 51 L HA 0.161 4.507 4.340 0.010 0.000 0.272 51 L C 0.790 177.595 176.870 -0.109 0.000 1.189 51 L CA 0.240 55.014 54.840 -0.110 0.000 0.846 51 L CB 0.207 42.169 42.059 -0.162 0.000 1.111 51 L HN -0.054 nan 8.230 nan 0.000 0.475 52 E N 2.887 123.039 120.200 -0.081 0.000 2.212 52 E HA 0.530 4.886 4.350 0.010 0.000 0.268 52 E C -1.024 175.553 176.600 -0.038 0.000 0.902 52 E CA -0.647 55.713 56.400 -0.067 0.000 0.779 52 E CB 2.480 32.137 29.700 -0.073 0.000 1.172 52 E HN 0.387 nan 8.360 nan 0.000 0.409 53 I N 2.233 122.780 120.570 -0.038 0.000 2.359 53 I HA 0.141 4.317 4.170 0.010 0.000 0.294 53 I C 0.653 176.758 176.117 -0.019 0.000 0.987 53 I CA -0.317 60.969 61.300 -0.024 0.000 1.225 53 I CB 1.113 39.095 38.000 -0.030 0.000 1.366 53 I HN 0.611 nan 8.210 nan 0.000 0.466 54 D N 4.184 124.578 120.400 -0.010 0.000 2.373 54 D HA 0.077 4.723 4.640 0.010 0.000 0.265 54 D C 0.224 176.518 176.300 -0.009 0.000 1.316 54 D CA 0.597 54.592 54.000 -0.009 0.000 1.005 54 D CB 0.317 41.115 40.800 -0.003 0.000 0.936 54 D HN 0.507 nan 8.370 nan 0.000 0.299 55 E N 0.771 120.967 120.200 -0.007 0.000 2.343 55 E HA 0.234 4.590 4.350 0.010 0.000 0.269 55 E C -2.015 174.577 176.600 -0.012 0.000 1.047 55 E CA -1.557 54.839 56.400 -0.007 0.000 0.874 55 E CB 1.190 30.888 29.700 -0.003 0.000 1.033 55 E HN 0.220 nan 8.360 nan 0.000 0.409 56 P HA 0.042 nan 4.420 nan 0.000 0.241 56 P C -0.942 176.337 177.300 -0.036 0.000 1.760 56 P CA 0.417 63.507 63.100 -0.018 0.000 1.081 56 P CB -0.185 31.513 31.700 -0.003 0.000 1.975 57 L N 1.667 122.856 121.223 -0.057 0.000 2.334 57 L HA 0.607 4.953 4.340 0.010 0.000 0.272 57 L C 0.187 176.946 176.870 -0.185 0.000 1.020 57 L CA -1.175 53.599 54.840 -0.109 0.000 0.812 57 L CB 2.133 44.151 42.059 -0.068 0.000 1.264 57 L HN -0.092 nan 8.230 nan 0.000 0.439 58 V N 1.933 121.618 119.914 -0.382 0.000 2.709 58 V HA 0.431 4.557 4.120 0.010 0.000 0.308 58 V C -0.394 175.461 176.094 -0.399 0.000 1.062 58 V CA -0.706 61.319 62.300 -0.458 0.000 0.901 58 V CB 2.153 33.511 31.823 -0.775 0.000 1.003 58 V HN 0.677 nan 8.190 nan 0.000 0.425 59 R N 3.663 124.071 120.500 -0.153 0.000 2.233 59 R HA 0.397 4.743 4.340 0.010 0.000 0.334 59 R C -0.992 175.342 176.300 0.056 0.000 1.037 59 R CA -0.476 55.604 56.100 -0.033 0.000 0.920 59 R CB 0.594 30.886 30.300 -0.013 0.000 1.137 59 R HN 0.653 nan 8.270 nan 0.000 0.492 60 F N 3.206 123.171 119.950 0.024 0.000 2.471 60 F HA 0.183 4.716 4.527 0.010 0.000 0.353 60 F C -0.413 175.388 175.800 0.001 0.000 1.113 60 F CA 0.437 58.476 58.000 0.065 0.000 1.262 60 F CB 0.826 39.906 39.000 0.132 0.000 1.146 60 F HN 0.503 nan 8.300 nan 0.000 0.578 61 E N 6.205 125.868 120.200 -0.896 0.000 2.293 61 E HA 0.487 4.843 4.350 0.010 0.000 0.270 61 E C -1.484 174.635 176.600 -0.802 0.000 0.879 61 E CA -1.001 55.054 56.400 -0.575 0.000 0.756 61 E CB 2.930 32.486 29.700 -0.241 0.000 1.208 61 E HN 0.672 nan 8.360 nan 0.000 0.428 62 I N 1.745 122.091 120.570 -0.373 0.000 2.569 62 I HA 0.471 4.647 4.170 0.010 0.000 0.290 62 I C -1.729 174.341 176.117 -0.078 0.000 1.088 62 I CA -0.609 60.573 61.300 -0.196 0.000 1.047 62 I CB 1.142 39.107 38.000 -0.058 0.000 1.237 62 I HN 0.554 nan 8.210 nan 0.000 0.421 63 M N 7.489 126.997 119.600 -0.152 0.000 2.142 63 M HA 0.580 5.066 4.480 0.010 0.000 0.299 63 M C -0.459 175.694 176.300 -0.245 0.000 0.960 63 M CA -0.386 54.764 55.300 -0.249 0.000 0.920 63 M CB 2.063 34.416 32.600 -0.411 0.000 1.541 63 M HN 0.699 nan 8.290 nan 0.000 0.429 64 A N 4.015 126.700 122.820 -0.224 0.000 2.347 64 A HA 0.628 4.954 4.320 0.010 0.000 0.287 64 A C -0.354 176.930 177.584 -0.500 0.000 1.199 64 A CA -0.382 51.431 52.037 -0.372 0.000 0.851 64 A CB -0.001 18.755 19.000 -0.406 0.000 1.118 64 A HN 0.818 nan 8.150 nan 0.000 0.525 65 M N 3.333 122.605 119.600 -0.546 0.000 2.852 65 M HA 0.258 4.744 4.480 0.010 0.000 0.321 65 M C 0.536 176.642 176.300 -0.323 0.000 1.337 65 M CA 0.028 55.050 55.300 -0.463 0.000 1.406 65 M CB -0.314 31.778 32.600 -0.847 0.000 1.152 65 M HN 0.834 nan 8.290 nan 0.000 0.508 66 H N -0.946 118.077 119.070 -0.079 0.000 2.422 66 H HA -0.026 4.538 4.556 0.014 0.000 0.298 66 H C 0.253 175.587 175.328 0.011 0.000 1.098 66 H CA 1.210 57.245 56.048 -0.022 0.000 1.315 66 H CB 0.254 30.008 29.762 -0.014 0.000 1.382 66 H HN 0.442 nan 8.280 nan 0.000 0.523 67 D N -0.243 120.233 120.400 0.128 0.000 2.584 67 D HA 0.098 4.744 4.640 0.010 0.000 0.238 67 D C -1.123 175.218 176.300 0.069 0.000 1.302 67 D CA -0.342 53.736 54.000 0.131 0.000 0.884 67 D CB 0.334 41.278 40.800 0.239 0.000 1.456 67 D HN -0.055 nan 8.370 nan 0.000 0.528 68 T N 1.311 115.851 114.554 -0.025 0.000 2.756 68 T HA 0.433 4.789 4.350 0.010 0.000 0.290 68 T C 0.349 174.989 174.700 -0.101 0.000 0.985 68 T CA -0.629 61.348 62.100 -0.204 0.000 0.955 68 T CB 1.040 69.669 68.868 -0.397 0.000 0.930 68 T HN 0.323 nan 8.240 nan 0.000 0.451 69 S N 2.613 118.268 115.700 -0.076 0.000 2.549 69 S HA 0.484 4.960 4.470 0.010 0.000 0.283 69 S C 1.600 176.234 174.600 0.057 0.000 1.320 69 S CA 0.251 58.450 58.200 -0.002 0.000 1.058 69 S CB 0.441 63.644 63.200 0.004 0.000 0.882 69 S HN 1.333 nan 8.310 nan 0.000 0.498 70 G N 2.719 111.565 108.800 0.078 0.000 2.396 70 G HA2 -0.270 3.696 3.960 0.010 0.000 0.242 70 G HA3 -0.270 3.696 3.960 0.010 0.000 0.242 70 G C 0.572 175.529 174.900 0.095 0.000 1.069 70 G CA 0.557 45.748 45.100 0.151 0.000 0.633 70 G HN 0.749 nan 8.290 nan 0.000 0.517 71 L N -0.216 121.021 121.223 0.022 0.000 2.433 71 L HA 0.591 4.936 4.340 0.010 0.000 0.200 71 L C 1.738 178.574 176.870 -0.057 0.000 1.059 71 L CA 0.983 55.776 54.840 -0.078 0.000 0.835 71 L CB -0.039 41.906 42.059 -0.189 0.000 1.076 71 L HN 1.277 nan 8.230 nan 0.000 0.481 72 G N -0.801 108.023 108.800 0.040 0.000 2.265 72 G HA2 -0.122 3.844 3.960 0.010 0.000 0.246 72 G HA3 -0.122 3.844 3.960 0.010 0.000 0.246 72 G C -1.431 173.591 174.900 0.203 0.000 1.299 72 G CA -0.473 44.682 45.100 0.090 0.000 1.117 72 G HN 0.028 nan 8.290 nan 0.000 0.485 73 C N 1.274 120.695 119.300 0.202 0.000 2.293 73 C HA 0.875 5.341 4.460 0.010 0.000 0.323 73 C C -0.269 174.855 174.990 0.224 0.000 1.240 73 C CA -0.234 58.880 59.018 0.160 0.000 1.497 73 C CB -1.249 26.546 27.740 0.092 0.000 2.171 73 C HN 0.995 nan 8.230 nan 0.000 0.465 74 Y N 0.077 120.345 120.300 -0.053 0.000 2.705 74 Y HA 0.841 5.397 4.550 0.011 0.000 0.332 74 Y C -0.476 175.384 175.900 -0.068 0.000 1.221 74 Y CA -0.889 57.182 58.100 -0.049 0.000 1.059 74 Y CB 0.936 39.364 38.460 -0.052 0.000 1.298 74 Y HN 0.320 nan 8.280 nan 0.000 0.459 75 T N 1.120 115.675 114.554 0.002 0.000 2.907 75 T HA 0.504 4.860 4.350 0.010 0.000 0.292 75 T C -1.518 173.179 174.700 -0.005 0.000 1.043 75 T CA -0.831 61.217 62.100 -0.087 0.000 1.003 75 T CB 2.070 70.929 68.868 -0.015 0.000 1.084 75 T HN 0.636 nan 8.240 nan 0.000 0.483 76 E N 0.789 120.948 120.200 -0.069 0.000 2.331 76 E HA 0.591 4.947 4.350 0.010 0.000 0.275 76 E C -1.558 174.994 176.600 -0.080 0.000 0.895 76 E CA -0.461 55.913 56.400 -0.044 0.000 0.753 76 E CB 2.449 32.098 29.700 -0.085 0.000 1.216 76 E HN 0.599 nan 8.360 nan 0.000 0.434 77 S N 1.242 116.912 115.700 -0.050 0.000 2.537 77 S HA 0.906 5.382 4.470 0.010 0.000 0.270 77 S C -0.658 173.894 174.600 -0.079 0.000 1.142 77 S CA 0.308 58.421 58.200 -0.145 0.000 0.870 77 S CB 1.613 64.768 63.200 -0.075 0.000 1.112 77 S HN 0.760 nan 8.310 nan 0.000 0.466 78 G N 2.114 110.746 108.800 -0.279 0.000 2.335 78 G HA2 0.400 4.366 3.960 0.010 0.000 0.291 78 G HA3 0.400 4.366 3.960 0.010 0.000 0.291 78 G C -2.272 172.551 174.900 -0.130 0.000 1.261 78 G CA -0.635 44.423 45.100 -0.071 0.000 0.871 78 G HN 0.711 nan 8.290 nan 0.000 0.491 79 Q N -0.489 119.328 119.800 0.027 0.000 2.337 79 Q HA 0.676 5.022 4.340 0.010 0.000 0.270 79 Q C -0.516 175.510 176.000 0.044 0.000 1.043 79 Q CA -0.692 55.168 55.803 0.096 0.000 0.794 79 Q CB 2.403 31.305 28.738 0.272 0.000 1.281 79 Q HN 0.944 nan 8.270 nan 0.000 0.446 80 A N 3.000 125.826 122.820 0.009 0.000 2.355 80 A HA 0.783 5.109 4.320 0.010 0.000 0.324 80 A C -0.888 176.703 177.584 0.012 0.000 1.117 80 A CA -0.632 51.396 52.037 -0.015 0.000 0.785 80 A CB 0.838 19.820 19.000 -0.031 0.000 1.254 80 A HN 0.748 nan 8.150 nan 0.000 0.453 81 I N 2.532 123.137 120.570 0.058 0.000 2.355 81 I HA 0.306 4.481 4.170 0.010 0.000 0.288 81 I C -2.389 173.788 176.117 0.101 0.000 0.999 81 I CA -2.208 59.140 61.300 0.079 0.000 1.163 81 I CB 2.195 40.280 38.000 0.141 0.000 1.316 81 I HN 0.356 nan 8.210 nan 0.000 0.454 82 P HA 0.007 nan 4.420 nan 0.000 0.260 82 P C -0.442 176.908 177.300 0.084 0.000 1.185 82 P CA 0.209 63.342 63.100 0.056 0.000 0.763 82 P CB 0.417 32.126 31.700 0.016 0.000 0.776 83 V N 0.631 120.629 119.914 0.140 0.000 3.069 83 V HA 0.848 4.974 4.120 0.010 0.000 0.312 83 V C -0.624 175.567 176.094 0.162 0.000 1.369 83 V CA -0.907 61.473 62.300 0.135 0.000 1.047 83 V CB 1.933 33.845 31.823 0.148 0.000 1.098 83 V HN 0.348 nan 8.190 nan 0.000 0.473 84 S N -0.371 115.395 115.700 0.109 0.000 2.546 84 S HA 0.755 5.231 4.470 0.010 0.000 0.272 84 S C -1.964 172.649 174.600 0.021 0.000 1.140 84 S CA -0.327 57.932 58.200 0.099 0.000 0.920 84 S CB 1.371 64.592 63.200 0.034 0.000 1.083 84 S HN 1.094 nan 8.310 nan 0.000 0.476 85 F N 5.144 124.986 119.950 -0.179 0.000 2.496 85 F HA 0.469 5.002 4.527 0.010 0.000 0.341 85 F C 0.295 176.013 175.800 -0.136 0.000 1.134 85 F CA -0.522 57.301 58.000 -0.295 0.000 0.968 85 F CB 0.656 39.278 39.000 -0.631 0.000 1.205 85 F HN 0.719 nan 8.300 nan 0.000 0.436 86 N N 4.249 122.605 118.700 -0.572 0.000 2.727 86 N HA -0.215 4.531 4.740 0.010 0.000 0.249 86 N C 1.042 176.461 175.510 -0.151 0.000 1.048 86 N CA 1.462 54.277 53.050 -0.391 0.000 0.714 86 N CB -1.278 36.935 38.487 -0.456 0.000 0.959 86 N HN 1.318 nan 8.380 nan 0.000 0.544 87 G N -2.801 105.942 108.800 -0.095 0.000 2.299 87 G HA2 -0.347 3.619 3.960 0.010 0.000 0.237 87 G HA3 -0.347 3.619 3.960 0.010 0.000 0.237 87 G C 0.034 174.955 174.900 0.035 0.000 1.027 87 G CA 0.174 45.258 45.100 -0.027 0.000 0.619 87 G HN 0.538 nan 8.290 nan 0.000 0.513 88 V N 3.575 123.541 119.914 0.087 0.000 2.415 88 V HA 0.285 4.411 4.120 0.010 0.000 0.267 88 V C 0.792 177.030 176.094 0.240 0.000 1.042 88 V CA -0.209 62.189 62.300 0.163 0.000 1.000 88 V CB 1.127 33.084 31.823 0.223 0.000 1.015 88 V HN 0.310 nan 8.190 nan 0.000 0.478 89 K N 4.212 124.708 120.400 0.159 0.000 2.322 89 K HA 0.587 4.913 4.320 0.010 0.000 0.283 89 K C 0.434 177.116 176.600 0.137 0.000 1.042 89 K CA 0.099 56.479 56.287 0.155 0.000 0.958 89 K CB 1.428 33.973 32.500 0.075 0.000 0.984 89 K HN 0.889 nan 8.250 nan 0.000 0.473 90 G N 1.717 110.622 108.800 0.175 0.000 2.606 90 G HA2 0.216 4.182 3.960 0.010 0.000 0.300 90 G HA3 0.216 4.182 3.960 0.010 0.000 0.300 90 G C -1.709 173.204 174.900 0.023 0.000 1.360 90 G CA -0.633 44.423 45.100 -0.075 0.000 0.783 90 G HN 0.395 nan 8.290 nan 0.000 0.484 91 D N 0.019 120.367 120.400 -0.087 0.000 2.280 91 D HA 0.392 5.038 4.640 0.010 0.000 0.236 91 D C -0.892 175.476 176.300 0.113 0.000 1.082 91 D CA -0.066 53.948 54.000 0.025 0.000 0.834 91 D CB 1.651 42.431 40.800 -0.033 0.000 1.100 91 D HN 0.319 nan 8.370 nan 0.000 0.486 92 Y N 2.958 123.330 120.300 0.120 0.000 2.359 92 Y HA 0.276 4.832 4.550 0.010 0.000 0.334 92 Y C -0.613 175.332 175.900 0.076 0.000 1.058 92 Y CA -0.534 57.643 58.100 0.129 0.000 1.244 92 Y CB 0.465 38.996 38.460 0.119 0.000 1.187 92 Y HN 0.258 nan 8.280 nan 0.000 0.510 93 L N 7.847 128.714 121.223 -0.593 0.000 2.295 93 L HA 0.128 4.474 4.340 0.010 0.000 0.288 93 L C 0.632 176.998 176.870 -0.841 0.000 1.079 93 L CA -0.257 54.269 54.840 -0.523 0.000 0.830 93 L CB 0.351 42.243 42.059 -0.279 0.000 1.200 93 L HN 0.832 nan 8.230 nan 0.000 0.438 94 H N 5.492 124.180 119.070 -0.637 0.000 2.320 94 H HA 0.209 4.771 4.556 0.010 0.000 0.309 94 H C 0.111 175.333 175.328 -0.177 0.000 1.057 94 H CA 0.968 56.779 56.048 -0.396 0.000 1.374 94 H CB 0.528 30.235 29.762 -0.092 0.000 1.421 94 H HN 0.545 nan 8.280 nan 0.000 0.532 95 M N -0.123 119.288 119.600 -0.314 0.000 2.490 95 M HA 0.380 4.866 4.480 0.010 0.000 0.286 95 M C -1.766 174.402 176.300 -0.220 0.000 1.185 95 M CA -0.853 54.245 55.300 -0.336 0.000 0.912 95 M CB 3.311 35.686 32.600 -0.375 0.000 1.744 95 M HN 0.153 nan 8.290 nan 0.000 0.494 96 M N 1.031 120.405 119.600 -0.376 0.000 2.470 96 M HA 0.672 5.158 4.480 0.010 0.000 0.285 96 M C -2.482 173.533 176.300 -0.474 0.000 1.213 96 M CA -0.631 54.520 55.300 -0.249 0.000 0.901 96 M CB 2.345 34.865 32.600 -0.132 0.000 1.718 96 M HN 0.825 nan 8.290 nan 0.000 0.469 97 Y N 3.359 123.622 120.300 -0.061 0.000 2.373 97 Y HA 0.743 5.299 4.550 0.009 0.000 0.336 97 Y C -0.796 175.056 175.900 -0.080 0.000 0.979 97 Y CA -1.033 57.035 58.100 -0.054 0.000 1.080 97 Y CB 2.022 40.479 38.460 -0.006 0.000 1.190 97 Y HN 0.638 nan 8.280 nan 0.000 0.446 98 L N 0.187 121.409 121.223 -0.002 0.000 2.479 98 L HA 0.587 4.933 4.340 0.010 0.000 0.255 98 L C -0.460 176.336 176.870 -0.124 0.000 1.026 98 L CA -1.432 53.398 54.840 -0.017 0.000 0.842 98 L CB 1.374 43.474 42.059 0.068 0.000 1.444 98 L HN 0.630 nan 8.230 nan 0.000 0.409 99 D N -0.609 119.753 120.400 -0.064 0.000 2.615 99 D HA 0.203 4.849 4.640 0.010 0.000 0.236 99 D C -0.248 176.017 176.300 -0.057 0.000 1.233 99 D CA 0.034 53.971 54.000 -0.106 0.000 0.829 99 D CB -0.081 40.734 40.800 0.024 0.000 1.024 99 D HN 0.572 nan 8.370 nan 0.000 0.490 100 N N 0.980 119.588 118.700 -0.153 0.000 2.500 100 N HA 0.028 4.774 4.740 0.010 0.000 0.291 100 N C 0.284 175.632 175.510 -0.270 0.000 1.092 100 N CA -0.172 52.723 53.050 -0.259 0.000 0.890 100 N CB 2.206 40.345 38.487 -0.580 0.000 1.466 100 N HN -0.111 nan 8.380 nan 0.000 0.507 101 E N 4.489 124.587 120.200 -0.170 0.000 2.047 101 E HA 0.083 4.439 4.350 0.010 0.000 0.191 101 E C -1.183 175.342 176.600 -0.125 0.000 0.987 101 E CA 1.463 57.788 56.400 -0.124 0.000 0.799 101 E CB -0.682 28.980 29.700 -0.064 0.000 0.752 101 E HN 0.509 nan 8.360 nan 0.000 0.449 102 P HA -0.162 nan 4.420 nan 0.000 0.216 102 P C 0.952 178.123 177.300 -0.215 0.000 1.150 102 P CA 2.301 65.351 63.100 -0.083 0.000 0.843 102 P CB -0.185 31.470 31.700 -0.075 0.000 0.787 103 A N -1.093 121.501 122.820 -0.377 0.000 1.930 103 A HA -0.138 4.188 4.320 0.010 0.000 0.217 103 A C 2.187 179.571 177.584 -0.334 0.000 1.175 103 A CA 1.180 52.944 52.037 -0.455 0.000 0.627 103 A CB -1.506 17.021 19.000 -0.787 0.000 0.815 103 A HN 0.106 nan 8.150 nan 0.000 0.443 104 I N -0.245 120.168 120.570 -0.263 0.000 2.142 104 I HA -0.295 3.881 4.170 0.010 0.000 0.240 104 I C 2.961 178.979 176.117 -0.164 0.000 1.078 104 I CA 1.272 62.462 61.300 -0.184 0.000 1.343 104 I CB -0.281 37.635 38.000 -0.139 0.000 1.046 104 I HN 0.354 nan 8.210 nan 0.000 0.405 105 A N -0.147 122.592 122.820 -0.135 0.000 1.897 105 A HA -0.137 4.189 4.320 0.010 0.000 0.215 105 A C 2.479 179.855 177.584 -0.347 0.000 1.181 105 A CA 1.459 53.454 52.037 -0.071 0.000 0.620 105 A CB -1.005 18.078 19.000 0.138 0.000 0.821 105 A HN 0.258 nan 8.150 nan 0.000 0.443 106 V N 0.220 119.714 119.914 -0.701 0.000 2.287 106 V HA -0.184 3.942 4.120 0.010 0.000 0.248 106 V C 2.502 178.230 176.094 -0.611 0.000 1.053 106 V CA 2.656 64.195 62.300 -1.267 0.000 1.027 106 V CB -1.001 30.151 31.823 -1.119 0.000 0.646 106 V HN 0.548 nan 8.190 nan 0.000 0.447 107 G N -0.864 107.717 108.800 -0.365 0.000 2.418 107 G HA2 -0.231 3.735 3.960 0.010 0.000 0.217 107 G HA3 -0.231 3.735 3.960 0.010 0.000 0.217 107 G C 1.715 176.643 174.900 0.047 0.000 1.158 107 G CA 0.777 45.826 45.100 -0.085 0.000 0.771 107 G HN 0.509 nan 8.290 nan 0.000 0.545 108 R N 0.021 120.487 120.500 -0.056 0.000 2.119 108 R HA 0.063 4.409 4.340 0.010 0.000 0.222 108 R C 2.331 178.616 176.300 -0.025 0.000 1.088 108 R CA 1.281 57.365 56.100 -0.027 0.000 0.984 108 R CB -0.027 30.253 30.300 -0.035 0.000 0.884 108 R HN 0.436 nan 8.270 nan 0.000 0.447 109 E N -0.173 119.992 120.200 -0.059 0.000 2.290 109 E HA 0.062 4.418 4.350 0.010 0.000 0.197 109 E C 1.803 178.421 176.600 0.029 0.000 0.948 109 E CA 0.030 56.442 56.400 0.020 0.000 0.895 109 E CB 0.372 30.160 29.700 0.147 0.000 0.865 109 E HN 0.140 nan 8.360 nan 0.000 0.486 110 L N 0.141 121.312 121.223 -0.086 0.000 2.145 110 L HA 0.087 4.433 4.340 0.010 0.000 0.201 110 L C 1.595 178.477 176.870 0.021 0.000 1.075 110 L CA 0.712 55.548 54.840 -0.007 0.000 0.773 110 L CB 0.422 42.438 42.059 -0.073 0.000 0.936 110 L HN 0.061 nan 8.230 nan 0.000 0.451 111 S N -1.482 114.228 115.700 0.016 0.000 2.869 111 S HA 0.629 5.105 4.470 0.010 0.000 0.237 111 S C 0.128 174.710 174.600 -0.029 0.000 1.077 111 S CA 0.102 58.313 58.200 0.019 0.000 1.140 111 S CB 1.482 64.745 63.200 0.106 0.000 1.187 111 S HN 0.245 nan 8.310 nan 0.000 0.571 112 A N 0.531 123.266 122.820 -0.141 0.000 2.843 112 A HA 0.466 4.792 4.320 0.010 0.000 0.248 112 A C -1.287 176.181 177.584 -0.194 0.000 0.904 112 A CA -0.404 51.554 52.037 -0.132 0.000 1.091 112 A CB -0.418 18.515 19.000 -0.113 0.000 1.208 112 A HN 0.588 nan 8.150 nan 0.000 0.476 113 Y N 1.310 121.553 120.300 -0.095 0.000 2.465 113 Y HA 0.275 4.831 4.550 0.010 0.000 0.331 113 Y C -1.604 174.212 175.900 -0.139 0.000 1.102 113 Y CA -1.532 56.495 58.100 -0.122 0.000 1.358 113 Y CB 0.597 38.979 38.460 -0.130 0.000 1.213 113 Y HN 0.296 nan 8.280 nan 0.000 0.525 114 P HA 0.039 nan 4.420 nan 0.000 0.235 114 P C -0.897 176.288 177.300 -0.192 0.000 1.765 114 P CA 0.086 63.112 63.100 -0.123 0.000 1.034 114 P CB -0.142 31.454 31.700 -0.173 0.000 1.984 115 K N 1.950 122.257 120.400 -0.155 0.000 2.138 115 K HA 0.485 4.811 4.320 0.010 0.000 0.263 115 K C 0.326 176.787 176.600 -0.231 0.000 0.965 115 K CA -0.667 55.492 56.287 -0.213 0.000 0.868 115 K CB 2.063 34.480 32.500 -0.138 0.000 1.083 115 K HN 0.128 nan 8.250 nan 0.000 0.443 116 K N 1.097 121.309 120.400 -0.313 0.000 2.439 116 K HA 0.404 4.730 4.320 0.010 0.000 0.260 116 K C -1.383 175.169 176.600 -0.080 0.000 1.032 116 K CA -1.083 55.109 56.287 -0.159 0.000 0.882 116 K CB 1.374 33.805 32.500 -0.115 0.000 1.420 116 K HN 0.218 nan 8.250 nan 0.000 0.455 117 L N 0.598 121.800 121.223 -0.035 0.000 2.326 117 L HA 0.613 4.959 4.340 0.010 0.000 0.278 117 L C -0.194 176.515 176.870 -0.267 0.000 1.092 117 L CA 0.773 55.501 54.840 -0.187 0.000 0.810 117 L CB 1.080 43.005 42.059 -0.225 0.000 1.153 117 L HN 0.729 nan 8.230 nan 0.000 0.439 118 G N 2.824 111.345 108.800 -0.465 0.000 2.608 118 G HA2 0.420 4.386 3.960 0.010 0.000 0.291 118 G HA3 0.420 4.386 3.960 0.010 0.000 0.291 118 G C -2.118 172.331 174.900 -0.752 0.000 1.425 118 G CA -0.468 44.350 45.100 -0.470 0.000 0.787 118 G HN 0.341 nan 8.290 nan 0.000 0.484 119 Y N 0.807 121.115 120.300 0.015 0.000 2.787 119 Y HA 0.425 4.981 4.550 0.010 0.000 0.352 119 Y C -2.259 173.676 175.900 0.059 0.000 1.027 119 Y CA -2.038 56.078 58.100 0.028 0.000 1.219 119 Y CB 1.762 40.223 38.460 0.003 0.000 1.110 119 Y HN 0.268 nan 8.280 nan 0.000 0.614 120 P HA 0.453 nan 4.420 nan 0.000 0.282 120 P C -0.961 176.430 177.300 0.153 0.000 1.259 120 P CA -0.862 62.320 63.100 0.137 0.000 0.826 120 P CB 1.626 33.378 31.700 0.086 0.000 1.064 121 K N 0.838 121.350 120.400 0.186 0.000 2.501 121 K HA 0.601 4.927 4.320 0.010 0.000 0.252 121 K C -1.462 175.307 176.600 0.283 0.000 0.934 121 K CA -0.734 55.693 56.287 0.233 0.000 0.797 121 K CB 1.930 34.599 32.500 0.280 0.000 1.270 121 K HN 0.226 nan 8.250 nan 0.000 0.431 122 L N 4.712 126.091 121.223 0.260 0.000 2.341 122 L HA 0.706 5.052 4.340 0.010 0.000 0.278 122 L C -1.562 175.507 176.870 0.332 0.000 1.005 122 L CA -0.233 54.740 54.840 0.220 0.000 0.818 122 L CB 0.805 42.949 42.059 0.142 0.000 1.259 122 L HN 0.671 nan 8.230 nan 0.000 0.418 123 F N 3.210 123.205 119.950 0.075 0.000 2.817 123 F HA 0.677 5.209 4.527 0.009 0.000 0.317 123 F C -1.650 174.163 175.800 0.022 0.000 1.168 123 F CA -1.337 56.694 58.000 0.052 0.000 0.911 123 F CB 1.098 40.122 39.000 0.041 0.000 1.337 123 F HN 0.267 nan 8.300 nan 0.000 0.464 124 V N 1.388 121.367 119.914 0.107 0.000 2.398 124 V HA 0.475 4.601 4.120 0.010 0.000 0.286 124 V C -1.151 174.976 176.094 0.055 0.000 1.026 124 V CA -0.151 62.110 62.300 -0.065 0.000 0.868 124 V CB 1.238 32.952 31.823 -0.182 0.000 0.982 124 V HN 0.836 nan 8.190 nan 0.000 0.443 125 D N 4.849 125.225 120.400 -0.040 0.000 2.638 125 D HA 0.329 4.975 4.640 0.010 0.000 0.245 125 D C 0.920 177.217 176.300 -0.004 0.000 1.176 125 D CA 1.082 55.125 54.000 0.071 0.000 0.996 125 D CB 0.376 41.217 40.800 0.067 0.000 1.012 125 D HN 0.876 nan 8.370 nan 0.000 0.515 126 S N 3.248 118.929 115.700 -0.031 0.000 4.148 126 S HA -0.370 4.106 4.470 0.010 0.000 0.515 126 S C 0.957 175.479 174.600 -0.131 0.000 1.828 126 S CA 2.411 60.567 58.200 -0.073 0.000 4.202 126 S CB -1.345 61.837 63.200 -0.030 0.000 0.562 126 S HN 0.640 nan 8.310 nan 0.000 0.454 127 D N 0.584 120.941 120.400 -0.072 0.000 2.398 127 D HA 0.303 4.949 4.640 0.010 0.000 0.210 127 D C 0.224 176.527 176.300 0.007 0.000 1.094 127 D CA 0.679 54.659 54.000 -0.033 0.000 0.839 127 D CB 0.241 41.053 40.800 0.020 0.000 0.963 127 D HN 0.436 nan 8.370 nan 0.000 0.506 128 T N 1.045 115.572 114.554 -0.046 0.000 2.879 128 T HA 0.371 4.727 4.350 0.010 0.000 0.290 128 T C -0.699 173.933 174.700 -0.112 0.000 0.993 128 T CA -0.751 61.318 62.100 -0.053 0.000 0.975 128 T CB 1.983 70.819 68.868 -0.055 0.000 0.981 128 T HN 0.055 nan 8.240 nan 0.000 0.439 129 L N 5.049 126.202 121.223 -0.117 0.000 2.418 129 L HA 0.496 4.842 4.340 0.010 0.000 0.274 129 L C -0.827 175.884 176.870 -0.265 0.000 1.135 129 L CA 0.259 54.949 54.840 -0.251 0.000 0.870 129 L CB 0.165 41.938 42.059 -0.476 0.000 1.154 129 L HN 0.449 nan 8.230 nan 0.000 0.462 130 V N 5.136 124.825 119.914 -0.375 0.000 2.448 130 V HA 0.702 4.828 4.120 0.010 0.000 0.295 130 V C 0.527 176.473 176.094 -0.247 0.000 1.025 130 V CA -0.293 61.782 62.300 -0.375 0.000 0.859 130 V CB 1.336 32.679 31.823 -0.800 0.000 0.988 130 V HN 0.917 nan 8.190 nan 0.000 0.431 131 G N 2.479 111.339 108.800 0.100 0.000 2.487 131 G HA2 0.646 4.612 3.960 0.010 0.000 0.314 131 G HA3 0.646 4.612 3.960 0.010 0.000 0.314 131 G C -0.211 174.765 174.900 0.128 0.000 1.267 131 G CA -0.331 44.864 45.100 0.158 0.000 0.937 131 G HN 0.757 nan 8.290 nan 0.000 0.481 132 T N 0.075 114.737 114.554 0.180 0.000 2.918 132 T HA 0.748 5.104 4.350 0.010 0.000 0.286 132 T C -0.529 174.284 174.700 0.189 0.000 1.026 132 T CA -0.949 61.260 62.100 0.182 0.000 1.031 132 T CB 2.097 71.098 68.868 0.222 0.000 1.046 132 T HN 0.419 nan 8.240 nan 0.000 0.479 133 L N 1.755 123.082 121.223 0.172 0.000 2.409 133 L HA 0.546 4.892 4.340 0.010 0.000 0.272 133 L C -1.610 175.342 176.870 0.137 0.000 0.980 133 L CA -0.651 54.279 54.840 0.150 0.000 0.826 133 L CB 1.978 44.123 42.059 0.143 0.000 1.268 133 L HN 0.790 nan 8.230 nan 0.000 0.407 134 D N 2.704 123.197 120.400 0.155 0.000 2.252 134 D HA 0.341 4.987 4.640 0.010 0.000 0.245 134 D C -1.406 174.985 176.300 0.152 0.000 1.009 134 D CA 0.209 54.312 54.000 0.170 0.000 0.870 134 D CB 1.958 42.879 40.800 0.202 0.000 1.251 134 D HN 0.317 nan 8.370 nan 0.000 0.460 135 Y N 1.212 121.489 120.300 -0.039 0.000 2.328 135 Y HA 0.447 5.003 4.550 0.010 0.000 0.333 135 Y C 1.018 176.957 175.900 0.065 0.000 0.958 135 Y CA 0.285 58.311 58.100 -0.124 0.000 1.167 135 Y CB 0.851 38.962 38.460 -0.581 0.000 1.151 135 Y HN 0.652 nan 8.280 nan 0.000 0.470 136 G N 4.943 113.729 108.800 -0.024 0.000 2.591 136 G HA2 -0.401 3.565 3.960 0.010 0.000 0.298 136 G HA3 -0.401 3.565 3.960 0.010 0.000 0.298 136 G C 0.652 175.602 174.900 0.083 0.000 1.195 136 G CA 0.769 45.924 45.100 0.092 0.000 0.989 136 G HN 0.680 nan 8.290 nan 0.000 0.551 137 K N -0.000 120.450 120.400 0.084 0.000 2.404 137 K HA 0.429 4.755 4.320 0.010 0.000 0.194 137 K C 0.652 177.303 176.600 0.085 0.000 1.023 137 K CA -0.084 56.227 56.287 0.040 0.000 1.094 137 K CB 0.130 32.640 32.500 0.018 0.000 0.841 137 K HN 0.320 nan 8.250 nan 0.000 0.523 138 L N 1.466 122.789 121.223 0.167 0.000 2.295 138 L HA 0.383 4.728 4.340 0.010 0.000 0.285 138 L C 0.030 177.019 176.870 0.198 0.000 1.035 138 L CA -1.097 53.854 54.840 0.185 0.000 0.806 138 L CB 1.271 43.502 42.059 0.287 0.000 1.214 138 L HN -0.068 nan 8.230 nan 0.000 0.426 139 R N 1.745 122.340 120.500 0.158 0.000 2.491 139 R HA 0.206 4.552 4.340 0.010 0.000 0.283 139 R C 0.393 176.883 176.300 0.317 0.000 1.072 139 R CA 0.128 56.357 56.100 0.215 0.000 1.048 139 R CB 1.020 31.453 30.300 0.222 0.000 0.983 139 R HN 0.523 nan 8.270 nan 0.000 0.450 140 V N 0.613 120.685 119.914 0.263 0.000 3.431 140 V HA 0.614 4.740 4.120 0.010 0.000 0.255 140 V C 0.045 176.178 176.094 0.066 0.000 1.403 140 V CA 0.545 62.975 62.300 0.217 0.000 1.101 140 V CB 0.170 32.040 31.823 0.079 0.000 0.891 140 V HN 0.660 nan 8.190 nan 0.000 0.446 141 A N -0.010 122.831 122.820 0.034 0.000 2.488 141 A HA 0.806 5.132 4.320 0.010 0.000 0.298 141 A C -0.493 177.034 177.584 -0.095 0.000 1.044 141 A CA -0.115 51.840 52.037 -0.136 0.000 0.693 141 A CB 1.805 20.740 19.000 -0.109 0.000 1.272 141 A HN 0.284 nan 8.150 nan 0.000 0.402 142 T N 1.761 116.177 114.554 -0.229 0.000 2.930 142 T HA 0.629 4.985 4.350 0.010 0.000 0.313 142 T C -0.298 174.268 174.700 -0.223 0.000 1.019 142 T CA 0.120 62.140 62.100 -0.134 0.000 1.004 142 T CB 1.189 70.023 68.868 -0.057 0.000 0.987 142 T HN 1.327 nan 8.240 nan 0.000 0.456 143 A N 3.133 125.846 122.820 -0.179 0.000 2.304 143 A HA 0.840 5.166 4.320 0.010 0.000 0.323 143 A C 0.399 178.038 177.584 0.092 0.000 1.195 143 A CA -0.771 51.145 52.037 -0.202 0.000 0.826 143 A CB 0.514 19.238 19.000 -0.460 0.000 1.184 143 A HN 0.752 nan 8.150 nan 0.000 0.496 144 T N 0.247 114.880 114.554 0.133 0.000 2.876 144 T HA 0.721 5.077 4.350 0.010 0.000 0.289 144 T C -0.477 174.351 174.700 0.214 0.000 1.014 144 T CA -0.550 61.639 62.100 0.148 0.000 0.986 144 T CB 1.401 70.280 68.868 0.019 0.000 1.021 144 T HN 0.754 nan 8.240 nan 0.000 0.458 145 M N 2.267 121.882 119.600 0.024 0.000 2.324 145 M HA 0.535 5.021 4.480 0.010 0.000 0.288 145 M C 0.124 176.300 176.300 -0.207 0.000 1.097 145 M CA -0.474 54.758 55.300 -0.113 0.000 0.928 145 M CB 1.894 34.306 32.600 -0.312 0.000 1.648 145 M HN 1.069 nan 8.290 nan 0.000 0.460 146 G N 3.215 111.837 108.800 -0.298 0.000 2.225 146 G HA2 -0.064 3.902 3.960 0.010 0.000 0.245 146 G HA3 -0.064 3.902 3.960 0.010 0.000 0.245 146 G C -0.877 173.752 174.900 -0.451 0.000 1.249 146 G CA 0.117 44.894 45.100 -0.539 0.000 0.919 146 G HN 0.791 nan 8.290 nan 0.000 0.486 147 Y N 2.915 123.094 120.300 -0.201 0.000 2.650 147 Y HA 0.106 4.661 4.550 0.008 0.000 0.342 147 Y C 1.373 177.251 175.900 -0.036 0.000 1.110 147 Y CA 0.136 58.163 58.100 -0.121 0.000 1.438 147 Y CB 0.168 38.571 38.460 -0.096 0.000 1.181 147 Y HN 0.762 nan 8.280 nan 0.000 0.526 148 K N 4.471 124.505 120.400 -0.609 0.000 3.311 148 K HA -0.344 3.981 4.320 0.010 0.000 0.270 148 K C 0.487 176.978 176.600 -0.181 0.000 0.927 148 K CA 1.084 56.919 56.287 -0.753 0.000 0.706 148 K CB -1.306 30.049 32.500 -1.909 0.000 1.418 148 K HN 0.927 nan 8.250 nan 0.000 0.459 149 H N -0.284 118.741 119.070 -0.075 0.000 2.395 149 H HA 0.002 4.564 4.556 0.009 0.000 0.299 149 H C 0.852 176.261 175.328 0.136 0.000 1.070 149 H CA 0.840 56.903 56.048 0.025 0.000 1.356 149 H CB 0.358 30.139 29.762 0.031 0.000 1.401 149 H HN 0.204 nan 8.280 nan 0.000 0.524 150 K N 0.563 121.179 120.400 0.361 0.000 2.482 150 K HA 0.476 4.802 4.320 0.010 0.000 0.251 150 K C -1.272 175.532 176.600 0.340 0.000 0.936 150 K CA -0.610 55.852 56.287 0.292 0.000 0.791 150 K CB 2.018 34.623 32.500 0.174 0.000 1.213 150 K HN 0.035 nan 8.250 nan 0.000 0.428 151 A N 4.603 127.510 122.820 0.145 0.000 2.425 151 A HA 0.365 4.691 4.320 0.010 0.000 0.249 151 A C -0.514 176.943 177.584 -0.211 0.000 1.084 151 A CA -0.249 51.600 52.037 -0.313 0.000 0.781 151 A CB 0.105 18.846 19.000 -0.432 0.000 1.019 151 A HN 0.714 nan 8.150 nan 0.000 0.490 152 L N 1.154 122.190 121.223 -0.311 0.000 2.334 152 L HA 0.285 4.631 4.340 0.010 0.000 0.272 152 L C -0.009 176.731 176.870 -0.216 0.000 1.020 152 L CA -0.900 53.826 54.840 -0.191 0.000 0.812 152 L CB 1.630 43.606 42.059 -0.139 0.000 1.264 152 L HN 0.829 nan 8.230 nan 0.000 0.439 153 D N 1.186 121.500 120.400 -0.143 0.000 2.451 153 D HA 0.078 4.724 4.640 0.010 0.000 0.254 153 D C 0.950 177.167 176.300 -0.138 0.000 1.204 153 D CA 0.482 54.406 54.000 -0.127 0.000 0.896 153 D CB 1.403 42.151 40.800 -0.087 0.000 1.136 153 D HN 0.597 nan 8.370 nan 0.000 0.499 154 A N 4.735 127.465 122.820 -0.150 0.000 1.940 154 A HA -0.258 4.068 4.320 0.010 0.000 0.219 154 A C 1.974 179.491 177.584 -0.112 0.000 1.176 154 A CA 1.288 53.240 52.037 -0.141 0.000 0.631 154 A CB -0.318 18.605 19.000 -0.129 0.000 0.814 154 A HN 0.699 nan 8.150 nan 0.000 0.446 155 N N -0.196 118.449 118.700 -0.092 0.000 2.216 155 N HA -0.110 4.636 4.740 0.010 0.000 0.183 155 N C 1.607 177.071 175.510 -0.077 0.000 1.017 155 N CA 1.397 54.401 53.050 -0.077 0.000 0.861 155 N CB -0.384 38.067 38.487 -0.061 0.000 0.986 155 N HN 0.669 nan 8.380 nan 0.000 0.428 156 E N 1.091 121.245 120.200 -0.078 0.000 2.110 156 E HA -0.081 4.275 4.350 0.010 0.000 0.193 156 E C 1.970 178.515 176.600 -0.091 0.000 0.988 156 E CA 1.003 57.359 56.400 -0.074 0.000 0.804 156 E CB -0.057 29.605 29.700 -0.065 0.000 0.745 156 E HN 0.330 nan 8.360 nan 0.000 0.458 157 A N 1.692 124.447 122.820 -0.110 0.000 1.902 157 A HA -0.237 4.089 4.320 0.010 0.000 0.217 157 A C 2.064 179.554 177.584 -0.156 0.000 1.181 157 A CA 1.484 53.439 52.037 -0.137 0.000 0.623 157 A CB -0.356 18.555 19.000 -0.148 0.000 0.818 157 A HN 0.038 nan 8.150 nan 0.000 0.443 158 K N -0.615 119.707 120.400 -0.130 0.000 2.057 158 K HA -0.198 4.128 4.320 0.010 0.000 0.207 158 K C 1.293 177.827 176.600 -0.109 0.000 1.049 158 K CA 1.694 57.909 56.287 -0.120 0.000 0.931 158 K CB -0.222 32.222 32.500 -0.094 0.000 0.714 158 K HN 0.383 nan 8.250 nan 0.000 0.440 159 D N 0.706 121.051 120.400 -0.093 0.000 2.144 159 D HA -0.143 4.503 4.640 0.010 0.000 0.200 159 D C 2.017 178.262 176.300 -0.091 0.000 0.978 159 D CA 1.051 55.003 54.000 -0.079 0.000 0.833 159 D CB -0.078 40.685 40.800 -0.061 0.000 0.961 159 D HN 0.324 nan 8.370 nan 0.000 0.470 160 Q N 0.073 119.808 119.800 -0.109 0.000 2.061 160 Q HA -0.103 4.243 4.340 0.010 0.000 0.204 160 Q C 2.438 178.343 176.000 -0.159 0.000 0.984 160 Q CA 0.901 56.630 55.803 -0.123 0.000 0.846 160 Q CB -0.074 28.583 28.738 -0.135 0.000 0.902 160 Q HN 0.346 nan 8.270 nan 0.000 0.421 161 I N -0.243 120.200 120.570 -0.211 0.000 2.286 161 I HA -0.262 3.914 4.170 0.010 0.000 0.248 161 I C 1.668 177.706 176.117 -0.132 0.000 1.115 161 I CA 0.584 61.744 61.300 -0.232 0.000 1.392 161 I CB -0.055 37.775 38.000 -0.282 0.000 1.065 161 I HN 0.287 nan 8.210 nan 0.000 0.418 162 C N 0.969 120.203 119.300 -0.109 0.000 2.673 162 C HA 0.115 4.581 4.460 0.010 0.000 0.274 162 C C 1.394 176.335 174.990 -0.081 0.000 1.276 162 C CA -0.609 58.360 59.018 -0.081 0.000 1.701 162 C CB -1.875 25.825 27.740 -0.066 0.000 1.836 162 C HN 0.370 nan 8.230 nan 0.000 0.596 163 R N 1.646 122.089 120.500 -0.094 0.000 2.738 163 R HA 0.330 4.675 4.340 0.010 0.000 0.268 163 R C -2.849 173.358 176.300 -0.156 0.000 1.062 163 R CA -0.998 55.039 56.100 -0.105 0.000 1.158 163 R CB -0.743 29.501 30.300 -0.094 0.000 1.046 163 R HN -0.003 nan 8.270 nan 0.000 0.493 164 P HA -0.063 nan 4.420 nan 0.000 0.266 164 P C -1.019 175.981 177.300 -0.499 0.000 1.195 164 P CA 0.210 63.080 63.100 -0.383 0.000 0.768 164 P CB 0.390 31.763 31.700 -0.545 0.000 0.838 165 N N 2.231 120.679 118.700 -0.420 0.000 2.476 165 N HA 0.206 4.952 4.740 0.010 0.000 0.257 165 N C -0.969 174.349 175.510 -0.320 0.000 0.970 165 N CA -0.495 52.354 53.050 -0.335 0.000 0.938 165 N CB 0.519 38.896 38.487 -0.183 0.000 1.144 165 N HN 0.364 nan 8.380 nan 0.000 0.500 166 Y N 2.167 122.445 120.300 -0.036 0.000 2.316 166 Y HA 0.410 4.966 4.550 0.011 0.000 0.331 166 Y C 0.515 176.422 175.900 0.012 0.000 1.083 166 Y CA -0.190 57.903 58.100 -0.011 0.000 1.206 166 Y CB 0.798 39.293 38.460 0.059 0.000 1.195 166 Y HN 0.259 nan 8.280 nan 0.000 0.497 167 M N 3.412 123.100 119.600 0.146 0.000 2.531 167 M HA 0.432 4.918 4.480 0.010 0.000 0.286 167 M C -1.435 174.933 176.300 0.113 0.000 1.232 167 M CA -0.665 54.663 55.300 0.047 0.000 0.877 167 M CB 2.673 35.173 32.600 -0.167 0.000 1.726 167 M HN 0.412 nan 8.290 nan 0.000 0.463 168 L N 2.436 123.741 121.223 0.136 0.000 2.264 168 L HA 0.399 4.745 4.340 0.010 0.000 0.289 168 L C -0.293 176.598 176.870 0.036 0.000 1.044 168 L CA -0.567 54.339 54.840 0.110 0.000 0.807 168 L CB 1.048 43.178 42.059 0.119 0.000 1.192 168 L HN 0.483 nan 8.230 nan 0.000 0.425 169 K N 5.530 125.952 120.400 0.036 0.000 2.267 169 K HA 0.485 4.811 4.320 0.010 0.000 0.282 169 K C -0.973 175.637 176.600 0.016 0.000 1.078 169 K CA 0.115 56.410 56.287 0.013 0.000 0.903 169 K CB 0.304 32.810 32.500 0.010 0.000 1.111 169 K HN 0.461 nan 8.250 nan 0.000 0.475 170 I N 7.235 127.805 120.570 -0.000 0.000 2.466 170 I HA 0.336 4.512 4.170 0.010 0.000 0.279 170 I C -0.729 175.380 176.117 -0.013 0.000 1.033 170 I CA -0.617 60.678 61.300 -0.010 0.000 1.123 170 I CB 0.937 38.923 38.000 -0.022 0.000 1.237 170 I HN 0.480 nan 8.210 nan 0.000 0.460 171 I N 8.051 128.612 120.570 -0.016 0.000 2.406 171 I HA 0.430 4.606 4.170 0.010 0.000 0.290 171 I C -2.318 173.774 176.117 -0.042 0.000 0.999 171 I CA -1.954 59.330 61.300 -0.027 0.000 1.124 171 I CB 2.239 40.221 38.000 -0.030 0.000 1.289 171 I HN 0.227 nan 8.210 nan 0.000 0.441 172 P HA 0.254 nan 4.420 nan 0.000 0.278 172 P C -0.880 176.355 177.300 -0.110 0.000 1.258 172 P CA -0.475 62.594 63.100 -0.053 0.000 0.811 172 P CB 0.908 32.593 31.700 -0.026 0.000 1.063 173 N N -0.595 118.040 118.700 -0.109 0.000 2.294 173 N HA 0.039 4.785 4.740 0.010 0.000 0.248 173 N C 1.041 176.459 175.510 -0.153 0.000 1.300 173 N CA -0.071 52.867 53.050 -0.187 0.000 0.925 173 N CB -0.119 38.314 38.487 -0.091 0.000 1.188 173 N HN 0.380 nan 8.380 nan 0.000 0.512 174 Y N -0.041 120.267 120.300 0.012 0.000 2.274 174 Y HA -0.137 4.419 4.550 0.010 0.000 0.290 174 Y C 1.619 177.525 175.900 0.011 0.000 1.145 174 Y CA 0.991 59.098 58.100 0.011 0.000 1.203 174 Y CB -0.482 37.985 38.460 0.010 0.000 0.984 174 Y HN 0.601 nan 8.280 nan 0.000 0.533 175 D N -2.111 118.374 120.400 0.142 0.000 2.340 175 D HA 0.151 4.797 4.640 0.010 0.000 0.220 175 D C 1.866 178.198 176.300 0.052 0.000 1.039 175 D CA 0.819 54.870 54.000 0.086 0.000 0.866 175 D CB -0.150 40.691 40.800 0.068 0.000 0.913 175 D HN 0.302 nan 8.370 nan 0.000 0.523 176 G N -0.008 108.815 108.800 0.039 0.000 2.194 176 G HA2 -0.275 3.691 3.960 0.010 0.000 0.236 176 G HA3 -0.275 3.691 3.960 0.010 0.000 0.236 176 G C 0.447 175.352 174.900 0.008 0.000 0.987 176 G CA 0.333 45.446 45.100 0.022 0.000 0.635 176 G HN 0.842 nan 8.290 nan 0.000 0.520 177 S N 0.431 116.134 115.700 0.005 0.000 2.614 177 S HA 0.638 5.114 4.470 0.010 0.000 0.265 177 S C -2.356 172.236 174.600 -0.014 0.000 1.303 177 S CA -1.016 57.183 58.200 -0.001 0.000 1.000 177 S CB 1.587 64.789 63.200 0.004 0.000 0.935 177 S HN 0.107 nan 8.310 nan 0.000 0.551 178 P HA 0.229 nan 4.420 nan 0.000 0.266 178 P C 0.126 177.412 177.300 -0.022 0.000 1.215 178 P CA -0.114 62.978 63.100 -0.013 0.000 0.763 178 P CB 0.485 32.185 31.700 -0.001 0.000 0.806 179 R N 4.097 124.575 120.500 -0.036 0.000 2.064 179 R HA 0.271 4.617 4.340 0.010 0.000 0.210 179 R C 0.383 176.667 176.300 -0.027 0.000 1.221 179 R CA 0.488 56.559 56.100 -0.048 0.000 1.055 179 R CB 0.243 30.489 30.300 -0.090 0.000 0.946 179 R HN 0.349 nan 8.270 nan 0.000 0.459 180 I N -0.131 120.427 120.570 -0.019 0.000 2.530 180 I HA 0.287 4.463 4.170 0.010 0.000 0.297 180 I C -1.017 175.111 176.117 0.019 0.000 1.011 180 I CA -0.892 60.409 61.300 0.002 0.000 1.107 180 I CB 2.348 40.348 38.000 0.001 0.000 1.285 180 I HN 0.186 nan 8.210 nan 0.000 0.436 181 C N 5.215 124.548 119.300 0.056 0.000 3.296 181 C HA 0.428 4.894 4.460 0.010 0.000 0.317 181 C C -0.718 174.420 174.990 0.247 0.000 1.040 181 C CA -0.159 58.915 59.018 0.094 0.000 1.352 181 C CB -0.503 27.274 27.740 0.063 0.000 1.797 181 C HN 0.870 nan 8.230 nan 0.000 0.552 182 E N 2.131 122.461 120.200 0.217 0.000 2.317 182 E HA 0.553 4.909 4.350 0.010 0.000 0.270 182 E C -1.351 175.398 176.600 0.250 0.000 0.885 182 E CA -0.788 55.752 56.400 0.233 0.000 0.760 182 E CB 2.274 32.026 29.700 0.087 0.000 1.227 182 E HN 0.399 nan 8.360 nan 0.000 0.434 183 L N 4.022 125.393 121.223 0.247 0.000 2.292 183 L HA 0.517 4.863 4.340 0.010 0.000 0.284 183 L C -0.709 176.163 176.870 0.003 0.000 1.065 183 L CA -0.140 54.779 54.840 0.132 0.000 0.806 183 L CB 0.654 42.742 42.059 0.048 0.000 1.175 183 L HN 0.518 nan 8.230 nan 0.000 0.431 184 I N 1.048 121.620 120.570 0.003 0.000 2.892 184 I HA 0.635 4.811 4.170 0.010 0.000 0.306 184 I C -1.010 175.119 176.117 0.020 0.000 1.078 184 I CA -0.939 60.349 61.300 -0.019 0.000 1.032 184 I CB 2.217 40.200 38.000 -0.029 0.000 1.229 184 I HN 0.559 nan 8.210 nan 0.000 0.435 185 N N 3.190 121.897 118.700 0.011 0.000 2.372 185 N HA 0.690 5.436 4.740 0.010 0.000 0.285 185 N C -1.397 174.081 175.510 -0.054 0.000 1.008 185 N CA -0.446 52.611 53.050 0.011 0.000 0.880 185 N CB 2.054 40.583 38.487 0.070 0.000 1.239 185 N HN 0.895 nan 8.380 nan 0.000 0.484 186 A N 3.728 126.483 122.820 -0.108 0.000 2.328 186 A HA 0.358 4.684 4.320 0.010 0.000 0.318 186 A C -0.199 177.330 177.584 -0.091 0.000 1.347 186 A CA -0.743 51.244 52.037 -0.084 0.000 0.842 186 A CB 0.273 19.214 19.000 -0.097 0.000 1.148 186 A HN 0.568 nan 8.150 nan 0.000 0.499 187 K N 2.757 123.118 120.400 -0.064 0.000 2.172 187 K HA 0.483 4.809 4.320 0.010 0.000 0.276 187 K C -0.957 175.623 176.600 -0.034 0.000 1.013 187 K CA -0.373 55.874 56.287 -0.066 0.000 0.913 187 K CB 1.090 33.559 32.500 -0.052 0.000 1.055 187 K HN 0.779 nan 8.250 nan 0.000 0.461 188 I N 3.439 123.986 120.570 -0.039 0.000 2.336 188 I HA 0.165 4.341 4.170 0.010 0.000 0.292 188 I C 0.579 176.683 176.117 -0.022 0.000 0.991 188 I CA 0.023 61.310 61.300 -0.022 0.000 1.227 188 I CB 1.429 39.413 38.000 -0.027 0.000 1.366 188 I HN 0.806 nan 8.210 nan 0.000 0.466 189 T N 0.633 115.184 114.554 -0.006 0.000 2.966 189 T HA 0.226 4.582 4.350 0.010 0.000 0.254 189 T C 0.281 174.982 174.700 0.001 0.000 0.961 189 T CA -0.104 61.992 62.100 -0.006 0.000 0.915 189 T CB -0.057 68.811 68.868 0.001 0.000 1.186 189 T HN 0.515 nan 8.240 nan 0.000 0.505 190 D N 1.863 122.271 120.400 0.014 0.000 2.467 190 D HA 0.542 5.188 4.640 0.010 0.000 0.220 190 D C -1.152 175.163 176.300 0.025 0.000 1.103 190 D CA -0.156 53.859 54.000 0.025 0.000 0.886 190 D CB 1.153 41.979 40.800 0.043 0.000 1.025 190 D HN 0.184 nan 8.370 nan 0.000 0.514 191 V N 2.448 122.366 119.914 0.006 0.000 2.851 191 V HA 0.463 4.589 4.120 0.010 0.000 0.307 191 V C -0.142 175.931 176.094 -0.035 0.000 1.129 191 V CA -0.751 61.541 62.300 -0.013 0.000 0.932 191 V CB 2.480 34.280 31.823 -0.039 0.000 1.024 191 V HN 0.395 nan 8.190 nan 0.000 0.426 192 T N 3.145 117.657 114.554 -0.071 0.000 2.847 192 T HA 0.475 4.831 4.350 0.010 0.000 0.291 192 T C -0.523 173.982 174.700 -0.325 0.000 0.998 192 T CA -0.397 61.622 62.100 -0.136 0.000 0.967 192 T CB 1.593 70.427 68.868 -0.058 0.000 0.954 192 T HN 0.359 nan 8.240 nan 0.000 0.441 193 V N 5.267 125.037 119.914 -0.239 0.000 2.385 193 V HA 0.181 4.307 4.120 0.010 0.000 0.269 193 V C 0.937 176.908 176.094 -0.206 0.000 1.043 193 V CA -0.354 61.798 62.300 -0.247 0.000 0.906 193 V CB 0.544 32.274 31.823 -0.155 0.000 0.995 193 V HN 0.899 nan 8.190 nan 0.000 0.467 194 H N 3.646 122.709 119.070 -0.013 0.000 2.399 194 H HA 0.171 4.735 4.556 0.014 0.000 0.300 194 H C 0.715 176.018 175.328 -0.042 0.000 1.048 194 H CA 0.911 56.952 56.048 -0.012 0.000 1.370 194 H CB 0.660 30.428 29.762 0.009 0.000 1.428 194 H HN 0.825 nan 8.280 nan 0.000 0.534 195 E N -0.410 119.812 120.200 0.035 0.000 2.407 195 E HA 0.677 5.033 4.350 0.010 0.000 0.279 195 E C -1.659 174.815 176.600 -0.209 0.000 1.012 195 E CA -1.212 55.128 56.400 -0.101 0.000 0.800 195 E CB 2.316 32.051 29.700 0.059 0.000 1.276 195 E HN 0.078 nan 8.360 nan 0.000 0.452 196 A N 1.404 123.924 122.820 -0.501 0.000 2.488 196 A HA 0.671 4.997 4.320 0.010 0.000 0.295 196 A C -2.113 175.079 177.584 -0.653 0.000 1.045 196 A CA -0.741 51.055 52.037 -0.400 0.000 0.703 196 A CB 0.643 19.491 19.000 -0.253 0.000 1.271 196 A HN 0.584 nan 8.150 nan 0.000 0.400 197 W N -0.030 121.210 121.300 -0.100 0.000 3.032 197 W HA 0.819 5.482 4.660 0.005 0.000 0.341 197 W C 0.331 176.837 176.519 -0.022 0.000 1.202 197 W CA -0.353 56.947 57.345 -0.074 0.000 1.132 197 W CB 2.147 31.530 29.460 -0.129 0.000 1.465 197 W HN 0.788 nan 8.180 nan 0.000 0.576 198 T N -0.688 114.027 114.554 0.268 0.000 2.778 198 T HA 0.843 5.199 4.350 0.010 0.000 0.293 198 T C -0.627 174.140 174.700 0.112 0.000 1.144 198 T CA -0.079 62.115 62.100 0.156 0.000 1.010 198 T CB 1.402 70.337 68.868 0.112 0.000 1.325 198 T HN 1.093 nan 8.240 nan 0.000 0.515 199 G N 1.079 109.904 108.800 0.042 0.000 2.320 199 G HA2 0.509 4.475 3.960 0.010 0.000 0.296 199 G HA3 0.509 4.475 3.960 0.010 0.000 0.296 199 G C -3.228 171.638 174.900 -0.057 0.000 1.306 199 G CA -0.761 44.309 45.100 -0.050 0.000 0.836 199 G HN 0.640 nan 8.290 nan 0.000 0.517 200 P HA 0.306 nan 4.420 nan 0.000 0.263 200 P C -0.488 176.789 177.300 -0.039 0.000 1.195 200 P CA 0.638 63.710 63.100 -0.047 0.000 0.762 200 P CB 0.824 32.496 31.700 -0.045 0.000 0.799 201 T N 3.515 118.081 114.554 0.020 0.000 2.912 201 T HA 0.593 4.949 4.350 0.010 0.000 0.299 201 T C -0.469 174.252 174.700 0.034 0.000 1.052 201 T CA -0.512 61.632 62.100 0.073 0.000 0.996 201 T CB 1.944 70.903 68.868 0.151 0.000 1.070 201 T HN 0.281 nan 8.240 nan 0.000 0.465 202 R N 1.509 122.017 120.500 0.013 0.000 2.707 202 R HA 0.694 5.040 4.340 0.010 0.000 0.272 202 R C -2.106 174.107 176.300 -0.145 0.000 1.011 202 R CA -0.786 55.276 56.100 -0.065 0.000 0.893 202 R CB 1.398 31.663 30.300 -0.059 0.000 1.233 202 R HN 0.572 nan 8.270 nan 0.000 0.464 203 L N 2.745 123.817 121.223 -0.252 0.000 2.439 203 L HA 0.516 4.862 4.340 0.010 0.000 0.270 203 L C -1.399 175.211 176.870 -0.434 0.000 0.972 203 L CA -0.783 53.808 54.840 -0.415 0.000 0.836 203 L CB 2.019 43.742 42.059 -0.561 0.000 1.255 203 L HN 0.666 nan 8.230 nan 0.000 0.404 204 Q N 4.671 124.202 119.800 -0.448 0.000 2.347 204 Q HA 0.585 4.931 4.340 0.010 0.000 0.262 204 Q C -1.749 173.839 176.000 -0.687 0.000 0.980 204 Q CA -0.122 55.372 55.803 -0.515 0.000 0.867 204 Q CB 1.454 29.926 28.738 -0.443 0.000 1.242 204 Q HN 0.619 nan 8.270 nan 0.000 0.453 205 L N 3.893 124.720 121.223 -0.661 0.000 2.334 205 L HA 0.662 5.008 4.340 0.010 0.000 0.272 205 L C -0.716 175.782 176.870 -0.620 0.000 1.020 205 L CA -0.869 53.637 54.840 -0.556 0.000 0.812 205 L CB 1.012 42.877 42.059 -0.324 0.000 1.264 205 L HN 0.543 nan 8.230 nan 0.000 0.439 206 F N -0.873 119.052 119.950 -0.042 0.000 2.577 206 F HA 0.372 4.906 4.527 0.010 0.000 0.318 206 F C 0.059 175.866 175.800 0.013 0.000 1.065 206 F CA -1.185 56.807 58.000 -0.012 0.000 0.929 206 F CB 1.328 40.331 39.000 0.004 0.000 1.237 206 F HN 0.331 nan 8.300 nan 0.000 0.468 207 D N 1.029 121.563 120.400 0.223 0.000 2.351 207 D HA 0.148 4.794 4.640 0.010 0.000 0.251 207 D C -0.567 175.812 176.300 0.132 0.000 1.137 207 D CA 0.620 54.697 54.000 0.129 0.000 0.879 207 D CB 0.573 41.419 40.800 0.076 0.000 1.181 207 D HN 0.402 nan 8.370 nan 0.000 0.448 208 H N 0.513 119.588 119.070 0.009 0.000 2.947 208 H HA 0.321 4.883 4.556 0.010 0.000 0.354 208 H C -0.060 175.225 175.328 -0.072 0.000 1.085 208 H CA -0.574 55.454 56.048 -0.034 0.000 1.253 208 H CB 1.964 31.688 29.762 -0.065 0.000 1.757 208 H HN 0.341 nan 8.280 nan 0.000 0.523 209 A N 4.444 127.295 122.820 0.052 0.000 1.969 209 A HA -0.098 4.227 4.320 0.010 0.000 0.218 209 A C 1.727 179.347 177.584 0.059 0.000 1.169 209 A CA 1.126 53.192 52.037 0.049 0.000 0.635 209 A CB -0.031 18.966 19.000 -0.004 0.000 0.810 209 A HN 0.605 nan 8.150 nan 0.000 0.445 210 M N -1.419 118.236 119.600 0.092 0.000 2.441 210 M HA 0.275 4.761 4.480 0.010 0.000 0.244 210 M C 0.735 176.693 176.300 -0.570 0.000 1.122 210 M CA 0.687 55.830 55.300 -0.263 0.000 1.041 210 M CB -0.126 32.238 32.600 -0.393 0.000 1.438 210 M HN 0.384 nan 8.290 nan 0.000 0.484 211 A N 2.040 124.556 122.820 -0.507 0.000 3.317 211 A HA 0.490 4.816 4.320 0.010 0.000 0.307 211 A C -2.314 175.171 177.584 -0.166 0.000 1.003 211 A CA -0.811 50.927 52.037 -0.498 0.000 0.882 211 A CB -0.014 18.389 19.000 -0.995 0.000 1.136 211 A HN 0.005 nan 8.150 nan 0.000 0.488 212 P HA 0.184 nan 4.420 nan 0.000 0.218 212 P C 0.555 177.918 177.300 0.106 0.000 1.793 212 P CA -0.121 63.015 63.100 0.060 0.000 0.941 212 P CB 0.203 31.948 31.700 0.076 0.000 1.919 213 L N 0.575 121.850 121.223 0.087 0.000 2.141 213 L HA -0.083 4.263 4.340 0.010 0.000 0.209 213 L C 2.091 179.049 176.870 0.147 0.000 1.094 213 L CA 1.544 56.477 54.840 0.153 0.000 0.763 213 L CB -1.250 40.895 42.059 0.142 0.000 0.908 213 L HN 0.122 nan 8.230 nan 0.000 0.437 214 N N -0.507 118.245 118.700 0.086 0.000 2.521 214 N HA -0.129 4.617 4.740 0.010 0.000 0.188 214 N C 1.095 176.653 175.510 0.080 0.000 1.146 214 N CA 0.367 53.451 53.050 0.056 0.000 0.893 214 N CB -0.085 38.417 38.487 0.025 0.000 0.975 214 N HN 0.207 nan 8.380 nan 0.000 0.451 215 D N -0.408 120.059 120.400 0.111 0.000 2.263 215 D HA -0.033 4.613 4.640 0.010 0.000 0.208 215 D C -0.055 176.312 176.300 0.113 0.000 0.971 215 D CA 0.827 54.892 54.000 0.108 0.000 0.867 215 D CB 0.137 41.016 40.800 0.131 0.000 0.929 215 D HN 0.338 nan 8.370 nan 0.000 0.492 216 L N 2.098 123.412 121.223 0.152 0.000 2.426 216 L HA 0.335 4.681 4.340 0.010 0.000 0.255 216 L C -2.317 174.682 176.870 0.215 0.000 1.080 216 L CA -1.800 53.143 54.840 0.172 0.000 0.960 216 L CB 1.013 43.180 42.059 0.180 0.000 1.326 216 L HN -0.233 nan 8.230 nan 0.000 0.441 217 P HA -0.007 nan 4.420 nan 0.000 0.272 217 P C -0.150 177.154 177.300 0.007 0.000 1.223 217 P CA -0.089 63.026 63.100 0.026 0.000 0.784 217 P CB 1.933 33.638 31.700 0.009 0.000 0.923 218 V N 3.285 123.045 119.914 -0.256 0.000 2.439 218 V HA 0.083 4.209 4.120 0.010 0.000 0.271 218 V C 0.995 177.012 176.094 -0.128 0.000 1.040 218 V CA 0.416 62.475 62.300 -0.401 0.000 1.002 218 V CB -0.254 31.068 31.823 -0.834 0.000 1.000 218 V HN 0.472 nan 8.190 nan 0.000 0.477 219 K N 4.343 124.748 120.400 0.009 0.000 2.214 219 K HA 0.287 4.613 4.320 0.010 0.000 0.201 219 K C 0.375 176.983 176.600 0.013 0.000 1.049 219 K CA 0.409 56.705 56.287 0.015 0.000 0.978 219 K CB 0.815 33.344 32.500 0.049 0.000 0.842 219 K HN 0.835 nan 8.250 nan 0.000 0.474 220 E N 0.976 121.208 120.200 0.053 0.000 2.321 220 E HA 0.186 4.542 4.350 0.010 0.000 0.281 220 E C -1.280 175.374 176.600 0.090 0.000 0.910 220 E CA -0.444 55.985 56.400 0.048 0.000 0.770 220 E CB 1.486 31.216 29.700 0.050 0.000 1.225 220 E HN -0.101 nan 8.360 nan 0.000 0.417 221 I N 5.224 125.826 120.570 0.054 0.000 2.452 221 I HA 0.034 4.210 4.170 0.010 0.000 0.287 221 I C 1.078 177.243 176.117 0.080 0.000 1.079 221 I CA 0.158 61.508 61.300 0.082 0.000 1.387 221 I CB 0.838 38.863 38.000 0.042 0.000 1.404 221 I HN 0.537 nan 8.210 nan 0.000 0.522 222 V N 5.149 125.121 119.914 0.097 0.000 2.490 222 V HA 0.033 4.159 4.120 0.010 0.000 0.238 222 V C 0.919 177.052 176.094 0.065 0.000 1.056 222 V CA 1.222 63.564 62.300 0.069 0.000 1.075 222 V CB 0.320 32.178 31.823 0.059 0.000 0.746 222 V HN 0.933 nan 8.190 nan 0.000 0.479 223 S N -0.707 115.040 115.700 0.078 0.000 2.643 223 S HA 0.737 5.213 4.470 0.010 0.000 0.270 223 S C -0.763 173.904 174.600 0.111 0.000 1.166 223 S CA 0.077 58.324 58.200 0.079 0.000 0.815 223 S CB 2.243 65.477 63.200 0.058 0.000 1.139 223 S HN 0.833 nan 8.310 nan 0.000 0.472 224 S N -0.250 115.524 115.700 0.124 0.000 2.567 224 S HA 0.867 5.343 4.470 0.010 0.000 0.270 224 S C -1.083 173.624 174.600 0.178 0.000 1.152 224 S CA -0.153 58.158 58.200 0.185 0.000 0.835 224 S CB 1.061 64.413 63.200 0.253 0.000 1.115 224 S HN 2.243 nan 8.310 nan 0.000 0.459 225 S N 0.371 116.214 115.700 0.237 0.000 2.541 225 S HA 0.564 5.040 4.470 0.010 0.000 0.271 225 S C -1.414 173.374 174.600 0.312 0.000 1.133 225 S CA -0.750 57.573 58.200 0.206 0.000 0.876 225 S CB 1.298 64.562 63.200 0.106 0.000 1.105 225 S HN 1.076 nan 8.310 nan 0.000 0.470 226 H N 2.167 121.315 119.070 0.130 0.000 2.685 226 H HA 0.645 5.209 4.556 0.013 0.000 0.307 226 H C -1.417 174.015 175.328 0.173 0.000 1.017 226 H CA -0.929 55.190 56.048 0.119 0.000 1.237 226 H CB 0.432 30.170 29.762 -0.041 0.000 1.409 226 H HN 0.619 nan 8.280 nan 0.000 0.488 227 I N 6.075 126.781 120.570 0.226 0.000 2.466 227 I HA 0.145 4.321 4.170 0.010 0.000 0.289 227 I C -1.005 175.225 176.117 0.188 0.000 1.026 227 I CA -0.850 60.510 61.300 0.100 0.000 1.078 227 I CB 2.288 40.294 38.000 0.010 0.000 1.249 227 I HN 0.407 nan 8.210 nan 0.000 0.429 228 L N 6.669 127.946 121.223 0.091 0.000 2.282 228 L HA 0.881 5.227 4.340 0.010 0.000 0.288 228 L C -0.335 176.594 176.870 0.098 0.000 1.033 228 L CA 0.177 55.112 54.840 0.158 0.000 0.807 228 L CB 1.129 43.278 42.059 0.150 0.000 1.209 228 L HN 0.781 nan 8.230 nan 0.000 0.423 229 A N 3.303 126.187 122.820 0.106 0.000 2.594 229 A HA 0.697 5.023 4.320 0.010 0.000 0.295 229 A C -1.837 175.755 177.584 0.014 0.000 1.071 229 A CA -0.786 51.189 52.037 -0.103 0.000 0.685 229 A CB 1.232 20.235 19.000 0.005 0.000 1.285 229 A HN 0.552 nan 8.150 nan 0.000 0.405 230 D N 1.212 121.578 120.400 -0.058 0.000 2.256 230 D HA 0.627 5.273 4.640 0.010 0.000 0.240 230 D C -0.253 176.114 176.300 0.113 0.000 1.062 230 D CA 0.310 54.403 54.000 0.155 0.000 0.832 230 D CB 1.632 42.593 40.800 0.268 0.000 1.135 230 D HN 0.707 nan 8.370 nan 0.000 0.484 231 I N -1.998 118.676 120.570 0.172 0.000 3.074 231 I HA 0.608 4.784 4.170 0.010 0.000 0.310 231 I C -1.124 175.113 176.117 0.200 0.000 1.153 231 I CA -1.049 60.322 61.300 0.118 0.000 0.993 231 I CB 2.097 40.113 38.000 0.028 0.000 1.237 231 I HN 0.124 nan 8.210 nan 0.000 0.443 232 I N 3.319 123.978 120.570 0.149 0.000 2.441 232 I HA 0.344 4.520 4.170 0.010 0.000 0.295 232 I C -0.631 175.580 176.117 0.157 0.000 0.994 232 I CA -0.984 60.444 61.300 0.214 0.000 1.144 232 I CB 1.990 40.082 38.000 0.153 0.000 1.314 232 I HN 0.497 nan 8.210 nan 0.000 0.445 233 L N 8.903 130.287 121.223 0.269 0.000 2.513 233 L HA 0.230 4.576 4.340 0.010 0.000 0.272 233 L C -1.989 174.983 176.870 0.170 0.000 1.187 233 L CA -0.638 54.319 54.840 0.195 0.000 0.895 233 L CB -0.075 42.217 42.059 0.389 0.000 1.147 233 L HN 0.375 nan 8.230 nan 0.000 0.483 234 P HA 0.296 nan 4.420 nan 0.000 0.282 234 P C -1.410 175.954 177.300 0.107 0.000 1.259 234 P CA -0.854 62.301 63.100 0.092 0.000 0.826 234 P CB 0.883 32.613 31.700 0.049 0.000 1.064 235 R N 0.805 121.353 120.500 0.080 0.000 2.531 235 R HA 0.674 5.020 4.340 0.010 0.000 0.273 235 R C -0.212 176.109 176.300 0.036 0.000 1.070 235 R CA -0.690 55.453 56.100 0.071 0.000 1.112 235 R CB 0.222 30.561 30.300 0.064 0.000 1.049 235 R HN 0.438 nan 8.270 nan 0.000 0.508 236 A N 2.023 124.856 122.820 0.021 0.000 2.302 236 A HA 0.366 4.692 4.320 0.010 0.000 0.285 236 A C -0.809 176.775 177.584 -0.000 0.000 1.105 236 A CA -0.613 51.417 52.037 -0.012 0.000 0.816 236 A CB 0.641 19.619 19.000 -0.037 0.000 1.067 236 A HN 0.805 nan 8.150 nan 0.000 0.489 237 E N -0.034 120.162 120.200 -0.007 0.000 2.234 237 E HA 0.407 4.763 4.350 0.010 0.000 0.266 237 E C -0.772 175.823 176.600 -0.008 0.000 0.877 237 E CA -0.578 55.822 56.400 0.001 0.000 0.758 237 E CB 2.048 31.754 29.700 0.010 0.000 1.170 237 E HN 0.485 nan 8.360 nan 0.000 0.415 238 V N 5.613 125.523 119.914 -0.006 0.000 2.585 238 V HA 0.100 4.226 4.120 0.010 0.000 0.296 238 V C 0.622 176.703 176.094 -0.022 0.000 1.035 238 V CA 0.773 63.064 62.300 -0.014 0.000 1.084 238 V CB -0.001 31.816 31.823 -0.010 0.000 0.953 238 V HN 0.789 nan 8.190 nan 0.000 0.483 239 I N 4.149 124.685 120.570 -0.058 0.000 4.456 239 I HA 0.485 4.661 4.170 0.010 0.000 0.329 239 I C -0.136 175.998 176.117 0.028 0.000 1.313 239 I CA -0.215 61.037 61.300 -0.079 0.000 1.205 239 I CB 0.521 38.329 38.000 -0.319 0.000 1.179 239 I HN 0.566 nan 8.210 nan 0.000 0.419 240 Y N 2.003 122.205 120.300 -0.163 0.000 2.323 240 Y HA 0.439 4.995 4.550 0.010 0.000 0.322 240 Y C -1.676 174.105 175.900 -0.199 0.000 1.133 240 Y CA -1.039 56.965 58.100 -0.161 0.000 1.093 240 Y CB 1.306 39.637 38.460 -0.215 0.000 1.203 240 Y HN 0.002 nan 8.280 nan 0.000 0.427 241 D N 4.547 124.603 120.400 -0.574 0.000 2.317 241 D HA 0.119 4.765 4.640 0.010 0.000 0.234 241 D C 0.058 176.057 176.300 -0.501 0.000 1.112 241 D CA 0.169 53.952 54.000 -0.362 0.000 0.840 241 D CB 0.807 41.464 40.800 -0.237 0.000 1.078 241 D HN 0.677 nan 8.370 nan 0.000 0.486 242 Y N 2.248 122.488 120.300 -0.100 0.000 2.395 242 Y HA 0.032 4.588 4.550 0.010 0.000 0.293 242 Y C 1.757 177.639 175.900 -0.029 0.000 1.123 242 Y CA 0.510 58.618 58.100 0.014 0.000 1.227 242 Y CB 0.149 38.671 38.460 0.103 0.000 1.012 242 Y HN 0.368 nan 8.280 nan 0.000 0.552 243 L N 0.766 122.042 121.223 0.088 0.000 2.777 243 L HA 0.068 4.414 4.340 0.010 0.000 0.244 243 L C 0.581 177.435 176.870 -0.027 0.000 1.235 243 L CA 0.017 54.877 54.840 0.034 0.000 1.062 243 L CB -1.198 40.878 42.059 0.027 0.000 1.340 243 L HN 0.137 nan 8.230 nan 0.000 0.439 244 K N 0.000 120.355 120.400 -0.075 0.000 2.780 244 K HA 0.000 4.326 4.320 0.010 0.000 0.191 244 K CA 0.000 56.221 56.287 -0.110 0.000 0.838 244 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543