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_B 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 0.132 120.044 119.914 -0.004 0.000 2.924 2 V HA 0.367 4.488 4.120 0.002 0.000 0.305 2 V C 1.201 177.294 176.094 -0.002 0.000 1.073 2 V CA -0.236 62.062 62.300 -0.003 0.000 1.098 2 V CB 0.731 32.553 31.823 -0.002 0.000 1.000 2 V HN 1.004 nan 8.190 nan 0.000 0.484 3 K N 1.226 121.625 120.400 -0.001 0.000 2.077 3 K HA -0.226 4.096 4.320 0.002 0.000 0.213 3 K C 1.508 178.109 176.600 0.002 0.000 1.051 3 K CA 2.474 58.761 56.287 0.001 0.000 0.929 3 K CB -0.279 32.223 32.500 0.002 0.000 0.715 3 K HN 0.850 nan 8.250 nan 0.000 0.451 4 D N 0.343 120.744 120.400 0.002 0.000 2.310 4 D HA -0.102 4.539 4.640 0.002 0.000 0.212 4 D C 1.725 178.026 176.300 0.001 0.000 0.965 4 D CA 0.842 54.844 54.000 0.002 0.000 0.879 4 D CB 0.072 40.873 40.800 0.002 0.000 0.921 4 D HN 0.181 nan 8.370 nan 0.000 0.510 5 E N -0.051 120.149 120.200 -0.001 0.000 2.140 5 E HA -0.049 4.302 4.350 0.002 0.000 0.191 5 E C 2.340 178.937 176.600 -0.004 0.000 0.973 5 E CA 0.243 56.642 56.400 -0.002 0.000 0.829 5 E CB -0.204 29.494 29.700 -0.004 0.000 0.781 5 E HN 0.310 nan 8.360 nan 0.000 0.466 6 V N -0.056 119.856 119.914 -0.004 0.000 2.626 6 V HA -0.141 3.980 4.120 0.002 0.000 0.252 6 V C 2.034 178.127 176.094 -0.002 0.000 1.067 6 V CA 1.189 63.485 62.300 -0.005 0.000 1.081 6 V CB -0.539 31.281 31.823 -0.004 0.000 0.686 6 V HN 0.114 nan 8.190 nan 0.000 0.468 7 I N 0.115 120.686 120.570 0.002 0.000 2.493 7 I HA -0.122 4.050 4.170 0.002 0.000 0.254 7 I C 2.404 178.526 176.117 0.008 0.000 1.160 7 I CA 1.497 62.801 61.300 0.007 0.000 1.445 7 I CB -0.267 37.738 38.000 0.009 0.000 1.086 7 I HN 0.306 nan 8.210 nan 0.000 0.433 8 K N 0.092 120.495 120.400 0.004 0.000 2.444 8 K HA 0.031 4.352 4.320 0.002 0.000 0.193 8 K C 0.385 176.985 176.600 0.000 0.000 1.024 8 K CA 0.046 56.335 56.287 0.004 0.000 1.077 8 K CB 0.057 32.558 32.500 0.003 0.000 0.833 8 K HN 0.105 nan 8.250 nan 0.000 0.517 9 Q N 0.861 120.656 119.800 -0.007 0.000 2.288 9 Q HA 0.169 4.510 4.340 0.002 0.000 0.254 9 Q C 0.745 176.730 176.000 -0.025 0.000 0.932 9 Q CA 0.061 55.850 55.803 -0.024 0.000 0.902 9 Q CB 1.364 30.081 28.738 -0.035 0.000 1.203 9 Q HN 0.144 nan 8.270 nan 0.000 0.415 10 I N 0.308 120.851 120.570 -0.045 0.000 2.584 10 I HA -0.014 4.157 4.170 0.002 0.000 0.255 10 I C 0.339 176.386 176.117 -0.116 0.000 1.145 10 I CA 0.622 61.903 61.300 -0.031 0.000 1.462 10 I CB 0.363 38.376 38.000 0.021 0.000 1.102 10 I HN 0.522 nan 8.210 nan 0.000 0.433 11 S N -1.617 113.948 115.700 -0.224 0.000 2.703 11 S HA 0.413 4.885 4.470 0.002 0.000 0.273 11 S C -0.569 173.911 174.600 -0.199 0.000 1.178 11 S CA -0.145 57.889 58.200 -0.277 0.000 0.838 11 S CB 1.063 63.845 63.200 -0.697 0.000 1.178 11 S HN 0.299 nan 8.310 nan 0.000 0.494 12 T N 0.529 114.989 114.554 -0.157 0.000 2.942 12 T HA 0.778 5.129 4.350 0.002 0.000 0.289 12 T C -3.083 171.552 174.700 -0.108 0.000 1.044 12 T CA -2.091 59.947 62.100 -0.104 0.000 1.023 12 T CB 0.898 69.735 68.868 -0.051 0.000 1.123 12 T HN 0.352 nan 8.240 nan 0.000 0.512 13 P HA 0.026 nan 4.420 nan 0.000 0.261 13 P C 0.976 178.238 177.300 -0.064 0.000 1.173 13 P CA -0.293 62.774 63.100 -0.055 0.000 0.760 13 P CB 0.245 31.919 31.700 -0.043 0.000 0.783 14 L N 4.979 126.172 121.223 -0.049 0.000 1.997 14 L HA -0.238 4.103 4.340 0.002 0.000 0.216 14 L C 1.892 178.734 176.870 -0.046 0.000 1.074 14 L CA 2.898 57.711 54.840 -0.046 0.000 0.763 14 L CB -1.500 40.541 42.059 -0.031 0.000 0.890 14 L HN 0.485 nan 8.230 nan 0.000 0.434 15 T N -5.066 109.466 114.554 -0.037 0.000 3.107 15 T HA 0.119 4.470 4.350 0.002 0.000 0.249 15 T C 1.021 175.700 174.700 -0.034 0.000 1.096 15 T CA 0.568 62.649 62.100 -0.032 0.000 1.012 15 T CB -0.156 68.698 68.868 -0.023 0.000 0.977 15 T HN 0.271 nan 8.240 nan 0.000 0.527 16 S N 2.661 118.334 115.700 -0.045 0.000 2.606 16 S HA 0.356 4.827 4.470 0.002 0.000 0.156 16 S C -2.945 171.613 174.600 -0.069 0.000 1.308 16 S CA -1.115 57.058 58.200 -0.045 0.000 1.228 16 S CB 0.392 63.572 63.200 -0.032 0.000 1.568 16 S HN 0.180 nan 8.310 nan 0.000 0.397 17 P HA 0.144 nan 4.420 nan 0.000 0.267 17 P C 1.075 178.261 177.300 -0.190 0.000 1.200 17 P CA 0.109 63.099 63.100 -0.184 0.000 0.772 17 P CB 0.660 32.209 31.700 -0.251 0.000 0.855 18 A N 3.285 125.966 122.820 -0.231 0.000 1.958 18 A HA -0.113 4.208 4.320 0.002 0.000 0.221 18 A C 0.880 178.474 177.584 0.017 0.000 1.178 18 A CA 1.632 53.609 52.037 -0.099 0.000 0.642 18 A CB -1.216 17.773 19.000 -0.017 0.000 0.816 18 A HN 0.673 nan 8.150 nan 0.000 0.453 19 F N -3.866 116.075 119.950 -0.015 0.000 2.631 19 F HA 0.755 5.283 4.527 0.002 0.000 0.308 19 F C -3.180 172.652 175.800 0.054 0.000 1.097 19 F CA -3.337 54.658 58.000 -0.007 0.000 0.952 19 F CB 0.891 39.862 39.000 -0.049 0.000 1.307 19 F HN -0.198 nan 8.300 nan 0.000 0.450 20 P HA 0.358 nan 4.420 nan 0.000 0.279 20 P C -0.900 176.625 177.300 0.375 0.000 1.276 20 P CA -0.617 62.613 63.100 0.218 0.000 0.801 20 P CB 1.052 32.856 31.700 0.174 0.000 1.127 21 R N -0.337 120.278 120.500 0.192 0.000 2.643 21 R HA 0.366 4.707 4.340 0.002 0.000 0.270 21 R C 1.168 177.393 176.300 -0.124 0.000 1.061 21 R CA 0.007 56.183 56.100 0.125 0.000 1.107 21 R CB -0.089 30.238 30.300 0.045 0.000 0.999 21 R HN 0.611 nan 8.270 nan 0.000 0.460 22 G N 2.187 110.738 108.800 -0.416 0.000 2.516 22 G HA2 0.237 4.198 3.960 0.002 0.000 0.276 22 G HA3 0.237 4.198 3.960 0.002 0.000 0.276 22 G C -1.880 172.774 174.900 -0.411 0.000 1.390 22 G CA -0.730 43.786 45.100 -0.972 0.000 1.050 22 G HN 0.444 nan 8.290 nan 0.000 0.519 23 P HA 0.267 nan 4.420 nan 0.000 0.276 23 P C -1.624 175.406 177.300 -0.450 0.000 1.244 23 P CA -0.240 62.643 63.100 -0.361 0.000 0.801 23 P CB 0.624 32.258 31.700 -0.110 0.000 1.006 24 Y N 0.351 120.699 120.300 0.079 0.000 2.434 24 Y HA 0.310 4.861 4.550 0.002 0.000 0.341 24 Y C 0.947 176.900 175.900 0.089 0.000 0.965 24 Y CA -0.610 57.505 58.100 0.026 0.000 1.205 24 Y CB 1.125 39.584 38.460 -0.001 0.000 1.121 24 Y HN 0.025 nan 8.280 nan 0.000 0.507 25 K N 4.343 124.819 120.400 0.128 0.000 2.263 25 K HA 0.263 4.585 4.320 0.002 0.000 0.282 25 K C -1.261 175.424 176.600 0.142 0.000 1.089 25 K CA -0.441 55.953 56.287 0.179 0.000 0.907 25 K CB 0.419 32.989 32.500 0.116 0.000 1.148 25 K HN 0.444 nan 8.250 nan 0.000 0.470 26 F N 3.381 123.408 119.950 0.127 0.000 2.509 26 F HA 0.059 4.587 4.527 0.002 0.000 0.350 26 F C 1.131 177.017 175.800 0.143 0.000 1.220 26 F CA -0.466 57.593 58.000 0.098 0.000 1.151 26 F CB -0.198 38.818 39.000 0.027 0.000 1.379 26 F HN 0.462 nan 8.300 nan 0.000 0.610 27 H N 4.542 123.724 119.070 0.186 0.000 2.683 27 H HA 0.073 4.630 4.556 0.002 0.000 0.339 27 H C 0.269 175.716 175.328 0.199 0.000 1.081 27 H CA -0.384 55.770 56.048 0.176 0.000 1.432 27 H CB 0.550 30.384 29.762 0.121 0.000 1.462 27 H HN 0.534 nan 8.280 nan 0.000 0.557 28 N N 2.980 121.533 118.700 -0.245 0.000 2.669 28 N HA -0.243 4.499 4.740 0.002 0.000 0.266 28 N C -0.277 175.297 175.510 0.106 0.000 1.024 28 N CA 0.606 53.593 53.050 -0.105 0.000 0.766 28 N CB -0.852 37.453 38.487 -0.304 0.000 0.898 28 N HN 0.619 nan 8.380 nan 0.000 0.548 29 R N 1.126 121.687 120.500 0.102 0.000 2.267 29 R HA 0.145 4.487 4.340 0.002 0.000 0.319 29 R C -0.129 176.188 176.300 0.028 0.000 1.067 29 R CA -0.081 56.028 56.100 0.014 0.000 0.936 29 R CB 0.566 30.816 30.300 -0.084 0.000 1.006 29 R HN 0.258 nan 8.270 nan 0.000 0.452 30 E N 4.620 124.838 120.200 0.031 0.000 2.081 30 E HA 0.118 4.469 4.350 0.002 0.000 0.276 30 E C -1.300 175.354 176.600 0.090 0.000 0.950 30 E CA -0.536 55.960 56.400 0.161 0.000 0.776 30 E CB 0.591 30.483 29.700 0.320 0.000 1.094 30 E HN 0.496 nan 8.360 nan 0.000 0.402 31 Y N 2.981 123.380 120.300 0.166 0.000 2.310 31 Y HA 0.273 4.824 4.550 0.002 0.000 0.326 31 Y C -0.194 175.916 175.900 0.350 0.000 1.151 31 Y CA -0.667 57.539 58.100 0.177 0.000 1.195 31 Y CB 0.844 39.370 38.460 0.109 0.000 1.210 31 Y HN 0.451 nan 8.280 nan 0.000 0.483 32 F N 5.155 125.259 119.950 0.257 0.000 2.646 32 F HA 0.437 4.965 4.527 0.002 0.000 0.364 32 F C -1.289 174.625 175.800 0.190 0.000 1.137 32 F CA -1.761 56.360 58.000 0.202 0.000 1.085 32 F CB 0.117 39.177 39.000 0.101 0.000 1.331 32 F HN 0.491 nan 8.300 nan 0.000 0.472 33 N N 6.903 125.873 118.700 0.450 0.000 2.443 33 N HA 0.547 5.288 4.740 0.002 0.000 0.295 33 N C -0.876 174.768 175.510 0.223 0.000 1.076 33 N CA -0.307 52.878 53.050 0.226 0.000 0.919 33 N CB 2.598 41.186 38.487 0.170 0.000 1.176 33 N HN 0.488 nan 8.380 nan 0.000 0.487 34 I N 1.157 121.840 120.570 0.188 0.000 2.468 34 I HA 0.158 4.329 4.170 0.002 0.000 0.284 34 I C -0.194 176.055 176.117 0.219 0.000 1.038 34 I CA -1.058 60.364 61.300 0.203 0.000 1.083 34 I CB 2.169 40.259 38.000 0.151 0.000 1.223 34 I HN 0.129 nan 8.210 nan 0.000 0.443 35 V N 8.398 128.401 119.914 0.149 0.000 2.407 35 V HA 0.588 4.710 4.120 0.002 0.000 0.278 35 V C -1.168 175.005 176.094 0.132 0.000 1.037 35 V CA 0.056 62.402 62.300 0.077 0.000 0.900 35 V CB 1.061 32.896 31.823 0.021 0.000 0.983 35 V HN 0.643 nan 8.190 nan 0.000 0.459 36 Y N 3.431 123.752 120.300 0.036 0.000 2.581 36 Y HA 0.709 5.260 4.550 0.002 0.000 0.345 36 Y C -0.499 175.410 175.900 0.015 0.000 1.036 36 Y CA -1.532 56.578 58.100 0.016 0.000 1.042 36 Y CB 1.355 39.813 38.460 -0.003 0.000 1.289 36 Y HN 0.787 nan 8.280 nan 0.000 0.471 37 R N 2.040 122.658 120.500 0.197 0.000 2.297 37 R HA 0.559 4.900 4.340 0.002 0.000 0.308 37 R C -0.634 175.788 176.300 0.204 0.000 1.029 37 R CA 0.005 56.168 56.100 0.105 0.000 0.929 37 R CB 1.244 31.589 30.300 0.076 0.000 1.046 37 R HN 1.051 nan 8.270 nan 0.000 0.461 38 T N 1.165 115.789 114.554 0.116 0.000 2.678 38 T HA 0.161 4.513 4.350 0.002 0.000 0.260 38 T C -1.121 173.621 174.700 0.070 0.000 0.932 38 T CA -0.632 61.558 62.100 0.151 0.000 1.043 38 T CB 1.108 70.094 68.868 0.196 0.000 1.413 38 T HN 0.654 nan 8.240 nan 0.000 0.568 39 D N 1.214 121.651 120.400 0.063 0.000 2.317 39 D HA 0.228 4.870 4.640 0.002 0.000 0.252 39 D C 1.022 177.331 176.300 0.015 0.000 1.174 39 D CA -0.202 53.819 54.000 0.035 0.000 0.866 39 D CB 0.954 41.775 40.800 0.035 0.000 1.127 39 D HN 0.377 nan 8.370 nan 0.000 0.467 40 M N 3.455 123.059 119.600 0.006 0.000 2.086 40 M HA -0.171 4.311 4.480 0.002 0.000 0.261 40 M C 0.898 177.191 176.300 -0.011 0.000 1.067 40 M CA 1.942 57.238 55.300 -0.007 0.000 1.116 40 M CB -0.291 32.304 32.600 -0.008 0.000 1.348 40 M HN 0.496 nan 8.290 nan 0.000 0.407 41 D N -0.377 120.020 120.400 -0.005 0.000 2.323 41 D HA 0.091 4.732 4.640 0.002 0.000 0.209 41 D C 1.765 178.062 176.300 -0.005 0.000 0.973 41 D CA 1.033 55.028 54.000 -0.007 0.000 0.874 41 D CB -0.756 40.042 40.800 -0.004 0.000 0.930 41 D HN 0.432 nan 8.370 nan 0.000 0.521 42 A N 0.563 123.385 122.820 0.003 0.000 1.968 42 A HA 0.034 4.355 4.320 0.002 0.000 0.217 42 A C 2.116 179.695 177.584 -0.008 0.000 1.169 42 A CA 0.523 52.566 52.037 0.010 0.000 0.638 42 A CB -0.672 18.344 19.000 0.028 0.000 0.812 42 A HN 0.306 nan 8.150 nan 0.000 0.446 43 L N -1.141 120.068 121.223 -0.023 0.000 2.072 43 L HA -0.079 4.262 4.340 0.002 0.000 0.205 43 L C 2.728 179.558 176.870 -0.066 0.000 1.079 43 L CA 1.387 56.194 54.840 -0.056 0.000 0.752 43 L CB -0.407 41.621 42.059 -0.052 0.000 0.906 43 L HN 0.450 nan 8.230 nan 0.000 0.436 44 R N 0.176 120.647 120.500 -0.048 0.000 2.096 44 R HA -0.231 4.110 4.340 0.002 0.000 0.235 44 R C 2.326 178.594 176.300 -0.054 0.000 1.127 44 R CA 1.526 57.594 56.100 -0.053 0.000 0.968 44 R CB -0.071 30.206 30.300 -0.038 0.000 0.861 44 R HN 0.188 nan 8.270 nan 0.000 0.440 45 K N -0.036 120.343 120.400 -0.035 0.000 2.283 45 K HA -0.077 4.244 4.320 0.002 0.000 0.202 45 K C 1.472 178.060 176.600 -0.021 0.000 1.048 45 K CA 0.988 57.262 56.287 -0.021 0.000 0.948 45 K CB 0.280 32.779 32.500 -0.001 0.000 0.742 45 K HN 0.110 nan 8.250 nan 0.000 0.458 46 V N 0.550 120.440 119.914 -0.039 0.000 2.949 46 V HA 0.005 4.127 4.120 0.002 0.000 0.245 46 V C 0.398 176.449 176.094 -0.072 0.000 1.086 46 V CA 0.316 62.600 62.300 -0.025 0.000 1.097 46 V CB 1.117 32.868 31.823 -0.121 0.000 0.762 46 V HN -0.050 nan 8.190 nan 0.000 0.470 47 V N 4.164 123.981 119.914 -0.161 0.000 2.432 47 V HA 0.276 4.397 4.120 0.002 0.000 0.271 47 V C -2.022 173.888 176.094 -0.308 0.000 1.046 47 V CA -1.474 60.628 62.300 -0.329 0.000 0.945 47 V CB 0.984 32.658 31.823 -0.248 0.000 0.992 47 V HN 0.365 nan 8.190 nan 0.000 0.471 48 P HA 0.267 nan 4.420 nan 0.000 0.280 48 P C -0.235 176.957 177.300 -0.181 0.000 1.244 48 P CA -0.442 62.510 63.100 -0.247 0.000 0.784 48 P CB 0.867 32.422 31.700 -0.240 0.000 0.913 49 E N 3.948 124.089 120.200 -0.098 0.000 2.398 49 E HA 0.044 4.395 4.350 0.002 0.000 0.263 49 E C -1.430 175.109 176.600 -0.101 0.000 1.046 49 E CA -1.278 55.067 56.400 -0.092 0.000 0.908 49 E CB 0.381 30.047 29.700 -0.056 0.000 0.963 49 E HN 0.413 nan 8.360 nan 0.000 0.431 50 P HA 0.097 nan 4.420 nan 0.000 0.253 50 P C -0.434 176.776 177.300 -0.149 0.000 1.459 50 P CA -0.121 62.841 63.100 -0.229 0.000 0.908 50 P CB 0.160 31.656 31.700 -0.339 0.000 1.470 51 L N 1.083 122.227 121.223 -0.133 0.000 2.456 51 L HA 0.117 4.458 4.340 0.002 0.000 0.272 51 L C 0.935 177.729 176.870 -0.126 0.000 1.189 51 L CA 0.921 55.682 54.840 -0.131 0.000 0.846 51 L CB -0.272 41.667 42.059 -0.201 0.000 1.111 51 L HN -0.016 nan 8.230 nan 0.000 0.475 52 E N 3.844 123.982 120.200 -0.104 0.000 2.195 52 E HA 0.479 4.830 4.350 0.002 0.000 0.271 52 E C -0.785 175.779 176.600 -0.060 0.000 0.923 52 E CA -0.497 55.852 56.400 -0.084 0.000 0.790 52 E CB 2.036 31.686 29.700 -0.084 0.000 1.155 52 E HN 0.342 nan 8.360 nan 0.000 0.402 53 I N 1.954 122.491 120.570 -0.055 0.000 2.354 53 I HA 0.167 4.338 4.170 0.002 0.000 0.292 53 I C 1.055 177.153 176.117 -0.032 0.000 0.989 53 I CA -0.539 60.737 61.300 -0.040 0.000 1.188 53 I CB 1.243 39.215 38.000 -0.046 0.000 1.342 53 I HN 0.370 nan 8.210 nan 0.000 0.457 54 D N 4.581 124.968 120.400 -0.022 0.000 2.237 54 D HA 0.057 4.698 4.640 0.002 0.000 0.267 54 D C 0.456 176.746 176.300 -0.018 0.000 1.226 54 D CA 0.703 54.693 54.000 -0.018 0.000 0.947 54 D CB 0.363 41.157 40.800 -0.011 0.000 0.941 54 D HN 0.504 nan 8.370 nan 0.000 0.333 55 E N 0.685 120.876 120.200 -0.015 0.000 2.374 55 E HA 0.221 4.573 4.350 0.002 0.000 0.260 55 E C -1.950 174.637 176.600 -0.022 0.000 1.101 55 E CA -1.524 54.867 56.400 -0.015 0.000 0.907 55 E CB 0.495 30.189 29.700 -0.011 0.000 1.014 55 E HN 0.274 nan 8.360 nan 0.000 0.427 56 P HA 0.215 nan 4.420 nan 0.000 0.225 56 P C -0.803 176.465 177.300 -0.052 0.000 1.830 56 P CA 0.164 63.246 63.100 -0.030 0.000 1.051 56 P CB -0.162 31.530 31.700 -0.013 0.000 1.929 57 L N 1.666 122.842 121.223 -0.077 0.000 2.334 57 L HA 0.665 5.006 4.340 0.002 0.000 0.273 57 L C 0.023 176.764 176.870 -0.214 0.000 1.013 57 L CA -1.212 53.548 54.840 -0.134 0.000 0.816 57 L CB 2.310 44.319 42.059 -0.083 0.000 1.278 57 L HN -0.099 nan 8.230 nan 0.000 0.431 58 V N 1.720 121.381 119.914 -0.421 0.000 2.709 58 V HA 0.444 4.566 4.120 0.002 0.000 0.308 58 V C -0.423 175.444 176.094 -0.379 0.000 1.062 58 V CA -0.709 61.312 62.300 -0.465 0.000 0.901 58 V CB 2.260 33.617 31.823 -0.777 0.000 1.003 58 V HN 0.673 nan 8.190 nan 0.000 0.425 59 R N 3.309 123.728 120.500 -0.135 0.000 2.278 59 R HA 0.382 4.723 4.340 0.002 0.000 0.322 59 R C -0.937 175.412 176.300 0.081 0.000 1.058 59 R CA -0.503 55.590 56.100 -0.011 0.000 0.991 59 R CB 0.504 30.804 30.300 -0.000 0.000 1.140 59 R HN 0.659 nan 8.270 nan 0.000 0.518 60 F N 3.587 123.575 119.950 0.063 0.000 2.538 60 F HA 0.118 4.647 4.527 0.002 0.000 0.371 60 F C -0.425 175.383 175.800 0.013 0.000 1.087 60 F CA 0.544 58.599 58.000 0.091 0.000 1.250 60 F CB 0.682 39.767 39.000 0.142 0.000 1.110 60 F HN 0.482 nan 8.300 nan 0.000 0.570 61 E N 6.813 126.529 120.200 -0.806 0.000 2.293 61 E HA 0.477 4.828 4.350 0.002 0.000 0.270 61 E C -1.426 174.704 176.600 -0.783 0.000 0.879 61 E CA -1.021 55.055 56.400 -0.539 0.000 0.756 61 E CB 3.018 32.606 29.700 -0.186 0.000 1.208 61 E HN 0.671 nan 8.360 nan 0.000 0.428 62 I N 2.070 122.415 120.570 -0.375 0.000 2.466 62 I HA 0.422 4.594 4.170 0.002 0.000 0.289 62 I C -1.618 174.474 176.117 -0.042 0.000 1.026 62 I CA -0.687 60.507 61.300 -0.176 0.000 1.078 62 I CB 1.014 39.002 38.000 -0.020 0.000 1.249 62 I HN 0.561 nan 8.210 nan 0.000 0.429 63 M N 7.494 127.024 119.600 -0.117 0.000 2.134 63 M HA 0.554 5.036 4.480 0.002 0.000 0.310 63 M C -0.427 175.738 176.300 -0.224 0.000 0.966 63 M CA -0.344 54.829 55.300 -0.211 0.000 0.922 63 M CB 2.040 34.422 32.600 -0.364 0.000 1.537 63 M HN 0.655 nan 8.290 nan 0.000 0.424 64 A N 4.067 126.755 122.820 -0.219 0.000 2.310 64 A HA 0.608 4.929 4.320 0.002 0.000 0.300 64 A C -0.361 176.913 177.584 -0.516 0.000 1.269 64 A CA -0.443 51.362 52.037 -0.387 0.000 0.909 64 A CB -0.050 18.681 19.000 -0.447 0.000 1.144 64 A HN 0.803 nan 8.150 nan 0.000 0.540 65 M N 3.817 123.075 119.600 -0.571 0.000 2.923 65 M HA 0.208 4.689 4.480 0.002 0.000 0.311 65 M C 0.904 176.990 176.300 -0.356 0.000 1.376 65 M CA -0.063 54.931 55.300 -0.510 0.000 1.468 65 M CB -0.296 31.698 32.600 -1.011 0.000 1.151 65 M HN 0.736 nan 8.290 nan 0.000 0.517 66 H N -0.219 118.798 119.070 -0.088 0.000 2.457 66 H HA 0.014 4.571 4.556 0.002 0.000 0.294 66 H C 0.031 175.368 175.328 0.015 0.000 1.064 66 H CA 1.028 57.062 56.048 -0.024 0.000 1.330 66 H CB 0.404 30.160 29.762 -0.009 0.000 1.395 66 H HN 0.476 nan 8.280 nan 0.000 0.541 67 D N 0.009 120.481 120.400 0.120 0.000 2.668 67 D HA 0.040 4.681 4.640 0.002 0.000 0.234 67 D C -1.141 175.202 176.300 0.072 0.000 1.349 67 D CA -0.213 53.867 54.000 0.134 0.000 0.889 67 D CB 0.190 41.145 40.800 0.259 0.000 1.520 67 D HN -0.167 nan 8.370 nan 0.000 0.521 68 T N 1.458 115.999 114.554 -0.023 0.000 2.788 68 T HA 0.458 4.809 4.350 0.002 0.000 0.296 68 T C 0.329 174.979 174.700 -0.084 0.000 1.009 68 T CA -0.639 61.351 62.100 -0.184 0.000 0.949 68 T CB 1.000 69.616 68.868 -0.419 0.000 0.946 68 T HN 0.351 nan 8.240 nan 0.000 0.453 69 S N 2.545 118.219 115.700 -0.044 0.000 2.549 69 S HA 0.451 4.922 4.470 0.002 0.000 0.286 69 S C 1.606 176.252 174.600 0.077 0.000 1.314 69 S CA 0.244 58.455 58.200 0.019 0.000 1.062 69 S CB 0.372 63.584 63.200 0.021 0.000 0.865 69 S HN 1.356 nan 8.310 nan 0.000 0.498 70 G N 2.629 111.480 108.800 0.085 0.000 2.363 70 G HA2 -0.256 3.705 3.960 0.002 0.000 0.238 70 G HA3 -0.256 3.705 3.960 0.002 0.000 0.238 70 G C 0.512 175.459 174.900 0.080 0.000 1.062 70 G CA 0.474 45.663 45.100 0.147 0.000 0.629 70 G HN 0.759 nan 8.290 nan 0.000 0.514 71 L N -0.374 120.855 121.223 0.011 0.000 2.526 71 L HA 0.600 4.941 4.340 0.002 0.000 0.210 71 L C 1.683 178.531 176.870 -0.036 0.000 1.048 71 L CA 0.864 55.657 54.840 -0.079 0.000 0.852 71 L CB 0.188 42.126 42.059 -0.202 0.000 1.128 71 L HN 1.292 nan 8.230 nan 0.000 0.482 72 G N -0.566 108.266 108.800 0.053 0.000 2.295 72 G HA2 -0.140 3.821 3.960 0.002 0.000 0.195 72 G HA3 -0.140 3.821 3.960 0.002 0.000 0.195 72 G C -1.338 173.674 174.900 0.186 0.000 1.269 72 G CA -0.443 44.714 45.100 0.096 0.000 1.170 72 G HN 0.003 nan 8.290 nan 0.000 0.511 73 C N 1.445 120.854 119.300 0.182 0.000 2.291 73 C HA 0.842 5.303 4.460 0.002 0.000 0.322 73 C C -0.256 174.850 174.990 0.194 0.000 1.205 73 C CA -0.209 58.893 59.018 0.140 0.000 1.495 73 C CB -1.438 26.358 27.740 0.093 0.000 2.127 73 C HN 0.948 nan 8.230 nan 0.000 0.452 74 Y N 0.179 120.449 120.300 -0.050 0.000 2.689 74 Y HA 0.853 5.404 4.550 0.002 0.000 0.333 74 Y C -0.436 175.423 175.900 -0.068 0.000 1.190 74 Y CA -0.881 57.190 58.100 -0.048 0.000 1.063 74 Y CB 0.966 39.394 38.460 -0.054 0.000 1.294 74 Y HN 0.289 nan 8.280 nan 0.000 0.466 75 T N 1.019 115.590 114.554 0.028 0.000 2.893 75 T HA 0.502 4.853 4.350 0.002 0.000 0.291 75 T C -1.555 173.167 174.700 0.038 0.000 1.028 75 T CA -0.805 61.254 62.100 -0.067 0.000 0.995 75 T CB 2.091 70.958 68.868 -0.002 0.000 1.051 75 T HN 0.719 nan 8.240 nan 0.000 0.470 76 E N 0.555 120.734 120.200 -0.035 0.000 2.317 76 E HA 0.646 4.997 4.350 0.002 0.000 0.270 76 E C -1.487 175.084 176.600 -0.049 0.000 0.885 76 E CA -0.605 55.792 56.400 -0.004 0.000 0.760 76 E CB 1.773 31.458 29.700 -0.025 0.000 1.227 76 E HN 0.536 nan 8.360 nan 0.000 0.434 77 S N 1.728 117.416 115.700 -0.020 0.000 2.541 77 S HA 0.905 5.376 4.470 0.002 0.000 0.271 77 S C -0.830 173.742 174.600 -0.046 0.000 1.133 77 S CA 0.277 58.408 58.200 -0.115 0.000 0.876 77 S CB 1.620 64.788 63.200 -0.053 0.000 1.105 77 S HN 0.815 nan 8.310 nan 0.000 0.470 78 G N 2.116 110.775 108.800 -0.235 0.000 2.348 78 G HA2 0.410 4.371 3.960 0.002 0.000 0.296 78 G HA3 0.410 4.371 3.960 0.002 0.000 0.296 78 G C -2.338 172.509 174.900 -0.089 0.000 1.258 78 G CA -0.683 44.394 45.100 -0.038 0.000 0.868 78 G HN 0.704 nan 8.290 nan 0.000 0.488 79 Q N -0.423 119.415 119.800 0.063 0.000 2.330 79 Q HA 0.675 5.016 4.340 0.002 0.000 0.269 79 Q C -0.438 175.604 176.000 0.070 0.000 1.022 79 Q CA -0.744 55.131 55.803 0.119 0.000 0.796 79 Q CB 2.423 31.334 28.738 0.288 0.000 1.271 79 Q HN 0.896 nan 8.270 nan 0.000 0.450 80 A N 3.103 125.938 122.820 0.025 0.000 2.340 80 A HA 0.776 5.097 4.320 0.002 0.000 0.331 80 A C -0.752 176.845 177.584 0.022 0.000 1.140 80 A CA -0.660 51.379 52.037 0.003 0.000 0.801 80 A CB 0.777 19.768 19.000 -0.014 0.000 1.234 80 A HN 0.765 nan 8.150 nan 0.000 0.469 81 I N 2.580 123.191 120.570 0.068 0.000 2.411 81 I HA 0.290 4.461 4.170 0.002 0.000 0.284 81 I C -2.426 173.750 176.117 0.098 0.000 1.012 81 I CA -2.189 59.154 61.300 0.072 0.000 1.119 81 I CB 2.281 40.356 38.000 0.125 0.000 1.261 81 I HN 0.355 nan 8.210 nan 0.000 0.448 82 P HA 0.002 nan 4.420 nan 0.000 0.260 82 P C -0.426 176.916 177.300 0.070 0.000 1.207 82 P CA 0.240 63.373 63.100 0.054 0.000 0.780 82 P CB 0.298 32.006 31.700 0.013 0.000 0.789 83 V N 0.882 120.871 119.914 0.125 0.000 3.084 83 V HA 0.924 5.045 4.120 0.002 0.000 0.311 83 V C -0.468 175.699 176.094 0.122 0.000 1.311 83 V CA -1.056 61.302 62.300 0.096 0.000 1.062 83 V CB 1.929 33.800 31.823 0.080 0.000 1.113 83 V HN 0.464 nan 8.190 nan 0.000 0.468 84 S N -0.241 115.488 115.700 0.049 0.000 2.546 84 S HA 0.809 5.280 4.470 0.002 0.000 0.274 84 S C -1.457 173.110 174.600 -0.055 0.000 1.121 84 S CA -0.439 57.789 58.200 0.047 0.000 0.887 84 S CB 1.956 65.173 63.200 0.028 0.000 1.094 84 S HN 1.660 nan 8.310 nan 0.000 0.474 85 F N 2.949 122.735 119.950 -0.274 0.000 2.507 85 F HA 0.532 5.060 4.527 0.002 0.000 0.328 85 F C 0.592 176.304 175.800 -0.147 0.000 1.136 85 F CA -0.487 57.312 58.000 -0.334 0.000 0.930 85 F CB 0.974 39.581 39.000 -0.654 0.000 1.166 85 F HN 0.954 nan 8.300 nan 0.000 0.436 86 N N 4.518 122.799 118.700 -0.699 0.000 2.710 86 N HA -0.259 4.482 4.740 0.002 0.000 0.249 86 N C 0.982 176.377 175.510 -0.192 0.000 1.059 86 N CA 0.999 53.765 53.050 -0.474 0.000 0.720 86 N CB -0.862 37.304 38.487 -0.535 0.000 0.983 86 N HN 1.286 nan 8.380 nan 0.000 0.544 87 G N -1.751 106.972 108.800 -0.128 0.000 2.299 87 G HA2 -0.343 3.619 3.960 0.002 0.000 0.237 87 G HA3 -0.343 3.619 3.960 0.002 0.000 0.237 87 G C 0.127 175.036 174.900 0.015 0.000 1.027 87 G CA 0.200 45.271 45.100 -0.049 0.000 0.619 87 G HN 0.359 nan 8.290 nan 0.000 0.513 88 V N 4.374 124.325 119.914 0.062 0.000 2.439 88 V HA 0.363 4.484 4.120 0.002 0.000 0.271 88 V C 1.072 177.301 176.094 0.224 0.000 1.040 88 V CA 0.380 62.770 62.300 0.150 0.000 1.002 88 V CB 0.826 32.783 31.823 0.223 0.000 1.000 88 V HN 0.629 nan 8.190 nan 0.000 0.477 89 K N 4.200 124.702 120.400 0.171 0.000 2.107 89 K HA 0.836 5.157 4.320 0.002 0.000 0.251 89 K C 0.200 176.943 176.600 0.239 0.000 1.012 89 K CA -0.283 56.123 56.287 0.198 0.000 0.920 89 K CB 1.605 34.167 32.500 0.104 0.000 1.033 89 K HN 0.783 nan 8.250 nan 0.000 0.478 90 G N 0.511 109.472 108.800 0.269 0.000 2.320 90 G HA2 0.137 4.098 3.960 0.002 0.000 0.296 90 G HA3 0.137 4.098 3.960 0.002 0.000 0.296 90 G C -1.989 173.003 174.900 0.153 0.000 1.306 90 G CA -0.810 44.349 45.100 0.099 0.000 0.836 90 G HN 0.528 nan 8.290 nan 0.000 0.517 91 D N 0.186 120.596 120.400 0.016 0.000 2.232 91 D HA 0.408 5.049 4.640 0.002 0.000 0.242 91 D C -0.721 175.676 176.300 0.161 0.000 1.093 91 D CA 0.042 54.088 54.000 0.077 0.000 0.845 91 D CB 1.627 42.426 40.800 -0.003 0.000 1.124 91 D HN 0.362 nan 8.370 nan 0.000 0.467 92 Y N 2.990 123.377 120.300 0.144 0.000 2.359 92 Y HA 0.265 4.817 4.550 0.002 0.000 0.334 92 Y C -0.550 175.396 175.900 0.077 0.000 1.058 92 Y CA -0.543 57.639 58.100 0.136 0.000 1.244 92 Y CB 0.446 38.972 38.460 0.110 0.000 1.187 92 Y HN 0.237 nan 8.280 nan 0.000 0.510 93 L N 7.696 128.555 121.223 -0.606 0.000 2.278 93 L HA 0.146 4.487 4.340 0.002 0.000 0.287 93 L C 0.559 176.922 176.870 -0.846 0.000 1.072 93 L CA -0.266 54.258 54.840 -0.526 0.000 0.819 93 L CB 0.484 42.367 42.059 -0.294 0.000 1.176 93 L HN 0.821 nan 8.230 nan 0.000 0.435 94 H N 5.294 124.021 119.070 -0.572 0.000 2.316 94 H HA 0.263 4.821 4.556 0.002 0.000 0.314 94 H C 0.035 175.261 175.328 -0.169 0.000 1.057 94 H CA 0.914 56.763 56.048 -0.332 0.000 1.402 94 H CB 0.556 30.287 29.762 -0.052 0.000 1.443 94 H HN 0.536 nan 8.280 nan 0.000 0.559 95 M N -0.486 118.960 119.600 -0.257 0.000 2.413 95 M HA 0.439 4.921 4.480 0.002 0.000 0.287 95 M C -1.774 174.383 176.300 -0.238 0.000 1.186 95 M CA -0.638 54.470 55.300 -0.320 0.000 0.927 95 M CB 3.335 35.738 32.600 -0.328 0.000 1.715 95 M HN 0.012 nan 8.290 nan 0.000 0.478 96 M N 1.997 121.343 119.600 -0.425 0.000 2.501 96 M HA 0.644 5.125 4.480 0.002 0.000 0.293 96 M C -2.053 173.889 176.300 -0.596 0.000 1.192 96 M CA -0.467 54.646 55.300 -0.312 0.000 0.886 96 M CB 3.113 35.612 32.600 -0.167 0.000 1.710 96 M HN 0.721 nan 8.290 nan 0.000 0.457 97 Y N 3.495 123.764 120.300 -0.053 0.000 2.421 97 Y HA 0.737 5.288 4.550 0.002 0.000 0.339 97 Y C -0.824 175.041 175.900 -0.058 0.000 0.996 97 Y CA -1.184 56.892 58.100 -0.040 0.000 1.046 97 Y CB 1.724 40.186 38.460 0.004 0.000 1.226 97 Y HN 0.422 nan 8.280 nan 0.000 0.445 98 L N 0.057 121.290 121.223 0.018 0.000 2.568 98 L HA 0.565 4.907 4.340 0.002 0.000 0.257 98 L C -0.554 176.246 176.870 -0.116 0.000 1.024 98 L CA -1.205 53.633 54.840 -0.004 0.000 0.854 98 L CB 1.485 43.591 42.059 0.078 0.000 1.460 98 L HN 0.622 nan 8.230 nan 0.000 0.409 99 D N -0.747 119.611 120.400 -0.069 0.000 2.427 99 D HA 0.168 4.809 4.640 0.002 0.000 0.224 99 D C -0.203 176.050 176.300 -0.079 0.000 1.157 99 D CA 0.051 53.978 54.000 -0.122 0.000 0.828 99 D CB -0.000 40.798 40.800 -0.003 0.000 0.974 99 D HN 0.556 nan 8.370 nan 0.000 0.498 100 N N 1.072 119.663 118.700 -0.182 0.000 2.448 100 N HA 0.045 4.787 4.740 0.002 0.000 0.279 100 N C 0.358 175.696 175.510 -0.286 0.000 1.025 100 N CA -0.145 52.731 53.050 -0.289 0.000 0.898 100 N CB 2.253 40.343 38.487 -0.662 0.000 1.303 100 N HN -0.125 nan 8.380 nan 0.000 0.495 101 E N 4.838 124.933 120.200 -0.176 0.000 2.046 101 E HA 0.079 4.430 4.350 0.002 0.000 0.190 101 E C -1.197 175.327 176.600 -0.126 0.000 0.982 101 E CA 1.363 57.687 56.400 -0.127 0.000 0.800 101 E CB -0.733 28.927 29.700 -0.066 0.000 0.756 101 E HN 0.487 nan 8.360 nan 0.000 0.449 102 P HA -0.160 nan 4.420 nan 0.000 0.216 102 P C 1.046 178.225 177.300 -0.201 0.000 1.153 102 P CA 2.348 65.404 63.100 -0.074 0.000 0.858 102 P CB -0.232 31.430 31.700 -0.064 0.000 0.789 103 A N -0.865 121.729 122.820 -0.377 0.000 1.940 103 A HA -0.197 4.124 4.320 0.002 0.000 0.219 103 A C 2.198 179.573 177.584 -0.348 0.000 1.176 103 A CA 1.527 53.274 52.037 -0.483 0.000 0.631 103 A CB -1.633 16.831 19.000 -0.895 0.000 0.814 103 A HN 0.123 nan 8.150 nan 0.000 0.446 104 I N -0.307 120.100 120.570 -0.273 0.000 2.142 104 I HA -0.288 3.883 4.170 0.002 0.000 0.240 104 I C 3.012 179.034 176.117 -0.158 0.000 1.078 104 I CA 1.159 62.347 61.300 -0.187 0.000 1.343 104 I CB -0.420 37.496 38.000 -0.140 0.000 1.046 104 I HN 0.351 nan 8.210 nan 0.000 0.405 105 A N 0.077 122.830 122.820 -0.112 0.000 1.883 105 A HA -0.202 4.119 4.320 0.002 0.000 0.217 105 A C 2.516 179.929 177.584 -0.285 0.000 1.186 105 A CA 2.045 54.066 52.037 -0.025 0.000 0.624 105 A CB -1.132 17.991 19.000 0.206 0.000 0.822 105 A HN 0.293 nan 8.150 nan 0.000 0.444 106 V N -0.095 119.467 119.914 -0.587 0.000 2.515 106 V HA -0.083 4.038 4.120 0.002 0.000 0.250 106 V C 2.394 178.157 176.094 -0.552 0.000 1.058 106 V CA 2.290 63.928 62.300 -1.102 0.000 1.064 106 V CB -0.727 30.485 31.823 -1.020 0.000 0.675 106 V HN 0.567 nan 8.190 nan 0.000 0.461 107 G N -0.528 108.077 108.800 -0.326 0.000 2.394 107 G HA2 -0.184 3.777 3.960 0.002 0.000 0.215 107 G HA3 -0.184 3.777 3.960 0.002 0.000 0.215 107 G C 1.701 176.615 174.900 0.022 0.000 1.165 107 G CA 0.563 45.611 45.100 -0.086 0.000 0.784 107 G HN 0.495 nan 8.290 nan 0.000 0.535 108 R N 0.111 120.572 120.500 -0.064 0.000 2.119 108 R HA 0.092 4.434 4.340 0.002 0.000 0.222 108 R C 2.156 178.440 176.300 -0.027 0.000 1.088 108 R CA 1.192 57.273 56.100 -0.030 0.000 0.984 108 R CB 0.014 30.294 30.300 -0.032 0.000 0.884 108 R HN 0.416 nan 8.270 nan 0.000 0.447 109 E N -0.202 119.960 120.200 -0.063 0.000 2.413 109 E HA 0.088 4.440 4.350 0.002 0.000 0.203 109 E C 1.665 178.268 176.600 0.004 0.000 0.957 109 E CA 0.022 56.428 56.400 0.011 0.000 0.950 109 E CB 0.504 30.290 29.700 0.144 0.000 0.957 109 E HN 0.142 nan 8.360 nan 0.000 0.497 110 L N -0.028 121.125 121.223 -0.117 0.000 2.316 110 L HA 0.177 4.518 4.340 0.002 0.000 0.207 110 L C 1.422 178.296 176.870 0.006 0.000 1.070 110 L CA 0.461 55.277 54.840 -0.041 0.000 0.820 110 L CB 0.672 42.660 42.059 -0.119 0.000 0.992 110 L HN 0.043 nan 8.230 nan 0.000 0.466 111 S N -1.221 114.483 115.700 0.007 0.000 2.816 111 S HA 0.612 5.084 4.470 0.002 0.000 0.253 111 S C 0.306 174.889 174.600 -0.029 0.000 1.055 111 S CA 0.199 58.411 58.200 0.020 0.000 1.032 111 S CB 1.511 64.789 63.200 0.130 0.000 1.270 111 S HN 0.191 nan 8.310 nan 0.000 0.587 112 A N 0.114 122.857 122.820 -0.128 0.000 2.568 112 A HA 0.455 4.776 4.320 0.002 0.000 0.287 112 A C -1.076 176.415 177.584 -0.156 0.000 0.967 112 A CA -0.411 51.553 52.037 -0.121 0.000 1.004 112 A CB -0.432 18.500 19.000 -0.113 0.000 1.233 112 A HN 0.603 nan 8.150 nan 0.000 0.513 113 Y N 1.399 121.641 120.300 -0.097 0.000 2.544 113 Y HA 0.225 4.777 4.550 0.002 0.000 0.330 113 Y C -1.608 174.207 175.900 -0.142 0.000 1.136 113 Y CA -1.298 56.728 58.100 -0.123 0.000 1.417 113 Y CB 0.476 38.861 38.460 -0.126 0.000 1.229 113 Y HN 0.260 nan 8.280 nan 0.000 0.532 114 P HA 0.009 nan 4.420 nan 0.000 0.230 114 P C -0.844 176.345 177.300 -0.186 0.000 1.791 114 P CA -0.016 63.013 63.100 -0.120 0.000 1.020 114 P CB -0.070 31.528 31.700 -0.170 0.000 1.977 115 K N 2.118 122.428 120.400 -0.149 0.000 2.143 115 K HA 0.429 4.750 4.320 0.002 0.000 0.272 115 K C 0.387 176.848 176.600 -0.232 0.000 1.001 115 K CA -0.513 55.647 56.287 -0.211 0.000 0.915 115 K CB 1.892 34.304 32.500 -0.146 0.000 1.047 115 K HN 0.246 nan 8.250 nan 0.000 0.458 116 K N 0.867 121.073 120.400 -0.324 0.000 2.433 116 K HA 0.389 4.711 4.320 0.002 0.000 0.252 116 K C -0.986 175.586 176.600 -0.047 0.000 1.015 116 K CA -1.128 55.066 56.287 -0.155 0.000 0.860 116 K CB 1.463 33.884 32.500 -0.131 0.000 1.359 116 K HN 0.237 nan 8.250 nan 0.000 0.452 117 L N 0.830 122.073 121.223 0.033 0.000 2.331 117 L HA 0.547 4.888 4.340 0.002 0.000 0.278 117 L C -0.222 176.568 176.870 -0.133 0.000 1.106 117 L CA 0.820 55.596 54.840 -0.106 0.000 0.824 117 L CB 0.833 42.789 42.059 -0.172 0.000 1.142 117 L HN 0.727 nan 8.230 nan 0.000 0.443 118 G N 3.176 111.785 108.800 -0.318 0.000 2.660 118 G HA2 0.432 4.393 3.960 0.002 0.000 0.290 118 G HA3 0.432 4.393 3.960 0.002 0.000 0.290 118 G C -2.084 172.445 174.900 -0.618 0.000 1.432 118 G CA -0.477 44.430 45.100 -0.322 0.000 0.807 118 G HN 0.346 nan 8.290 nan 0.000 0.485 119 Y N 1.106 121.428 120.300 0.036 0.000 2.842 119 Y HA 0.438 4.989 4.550 0.002 0.000 0.334 119 Y C -2.170 173.771 175.900 0.069 0.000 1.019 119 Y CA -2.008 56.116 58.100 0.039 0.000 1.258 119 Y CB 1.817 40.282 38.460 0.008 0.000 1.106 119 Y HN 0.277 nan 8.280 nan 0.000 0.545 120 P HA 0.500 nan 4.420 nan 0.000 0.285 120 P C -1.016 176.378 177.300 0.157 0.000 1.280 120 P CA -1.101 62.089 63.100 0.150 0.000 0.862 120 P CB 2.052 33.816 31.700 0.106 0.000 1.153 121 K N 0.901 121.415 120.400 0.190 0.000 2.553 121 K HA 0.562 4.883 4.320 0.002 0.000 0.250 121 K C -1.963 174.825 176.600 0.312 0.000 0.953 121 K CA -0.725 55.698 56.287 0.227 0.000 0.800 121 K CB 1.293 33.930 32.500 0.229 0.000 1.243 121 K HN 0.290 nan 8.250 nan 0.000 0.435 122 L N 6.014 127.411 121.223 0.290 0.000 2.356 122 L HA 0.714 5.056 4.340 0.002 0.000 0.277 122 L C -1.535 175.567 176.870 0.387 0.000 0.996 122 L CA -0.260 54.753 54.840 0.288 0.000 0.822 122 L CB 1.014 43.187 42.059 0.189 0.000 1.256 122 L HN 0.641 nan 8.230 nan 0.000 0.413 123 F N 3.075 123.076 119.950 0.085 0.000 2.741 123 F HA 0.755 5.283 4.527 0.002 0.000 0.313 123 F C -1.672 174.136 175.800 0.014 0.000 1.153 123 F CA -1.331 56.702 58.000 0.055 0.000 0.931 123 F CB 0.881 39.907 39.000 0.045 0.000 1.335 123 F HN 0.065 nan 8.300 nan 0.000 0.460 124 V N 1.435 121.354 119.914 0.008 0.000 2.394 124 V HA 0.323 4.445 4.120 0.002 0.000 0.282 124 V C -0.935 175.133 176.094 -0.044 0.000 1.031 124 V CA -0.266 61.932 62.300 -0.170 0.000 0.881 124 V CB 1.148 32.815 31.823 -0.260 0.000 0.982 124 V HN 0.753 nan 8.190 nan 0.000 0.451 125 D N 3.519 123.826 120.400 -0.154 0.000 2.638 125 D HA 0.370 5.011 4.640 0.002 0.000 0.245 125 D C 0.845 177.118 176.300 -0.045 0.000 1.176 125 D CA 0.789 54.796 54.000 0.012 0.000 0.996 125 D CB 0.440 41.258 40.800 0.031 0.000 1.012 125 D HN 0.605 nan 8.370 nan 0.000 0.515 126 S N 3.077 118.736 115.700 -0.069 0.000 4.155 126 S HA -0.358 4.113 4.470 0.002 0.000 0.346 126 S C 0.799 175.308 174.600 -0.151 0.000 1.863 126 S CA 2.158 60.301 58.200 -0.094 0.000 4.245 126 S CB -1.476 61.700 63.200 -0.040 0.000 0.217 126 S HN 0.633 nan 8.310 nan 0.000 0.454 127 D N 0.619 120.964 120.400 -0.092 0.000 2.433 127 D HA 0.333 4.974 4.640 0.002 0.000 0.211 127 D C 0.211 176.500 176.300 -0.019 0.000 1.114 127 D CA 0.560 54.533 54.000 -0.044 0.000 0.837 127 D CB 0.468 41.280 40.800 0.020 0.000 0.984 127 D HN 0.415 nan 8.370 nan 0.000 0.505 128 T N 0.817 115.320 114.554 -0.086 0.000 2.848 128 T HA 0.393 4.744 4.350 0.002 0.000 0.285 128 T C -0.891 173.705 174.700 -0.173 0.000 0.995 128 T CA -0.749 61.290 62.100 -0.101 0.000 0.970 128 T CB 2.022 70.834 68.868 -0.094 0.000 0.976 128 T HN 0.012 nan 8.240 nan 0.000 0.441 129 L N 4.957 126.068 121.223 -0.186 0.000 2.315 129 L HA 0.507 4.848 4.340 0.002 0.000 0.283 129 L C -0.790 175.897 176.870 -0.305 0.000 1.089 129 L CA 0.024 54.674 54.840 -0.316 0.000 0.833 129 L CB 0.149 41.868 42.059 -0.567 0.000 1.170 129 L HN 0.446 nan 8.230 nan 0.000 0.442 130 V N 4.881 124.521 119.914 -0.456 0.000 2.398 130 V HA 0.743 4.864 4.120 0.002 0.000 0.286 130 V C 0.603 176.564 176.094 -0.221 0.000 1.026 130 V CA -0.362 61.704 62.300 -0.390 0.000 0.868 130 V CB 1.249 32.638 31.823 -0.723 0.000 0.982 130 V HN 0.889 nan 8.190 nan 0.000 0.443 131 G N 2.425 111.318 108.800 0.156 0.000 2.478 131 G HA2 0.663 4.624 3.960 0.002 0.000 0.317 131 G HA3 0.663 4.624 3.960 0.002 0.000 0.317 131 G C -0.265 174.760 174.900 0.209 0.000 1.259 131 G CA -0.307 44.938 45.100 0.242 0.000 0.933 131 G HN 0.788 nan 8.290 nan 0.000 0.478 132 T N -0.143 114.563 114.554 0.254 0.000 2.942 132 T HA 0.772 5.124 4.350 0.002 0.000 0.289 132 T C -0.599 174.233 174.700 0.219 0.000 1.044 132 T CA -0.977 61.257 62.100 0.223 0.000 1.023 132 T CB 2.084 71.100 68.868 0.246 0.000 1.123 132 T HN 0.531 nan 8.240 nan 0.000 0.512 133 L N 1.559 122.898 121.223 0.193 0.000 2.476 133 L HA 0.533 4.875 4.340 0.002 0.000 0.269 133 L C -1.889 175.070 176.870 0.149 0.000 0.965 133 L CA -0.581 54.360 54.840 0.169 0.000 0.845 133 L CB 1.996 44.158 42.059 0.172 0.000 1.259 133 L HN 0.795 nan 8.230 nan 0.000 0.403 134 D N 3.026 123.525 120.400 0.164 0.000 2.248 134 D HA 0.354 4.995 4.640 0.002 0.000 0.246 134 D C -1.354 175.046 176.300 0.168 0.000 1.027 134 D CA 0.259 54.365 54.000 0.177 0.000 0.853 134 D CB 1.836 42.755 40.800 0.199 0.000 1.243 134 D HN 0.314 nan 8.370 nan 0.000 0.462 135 Y N 1.715 121.999 120.300 -0.028 0.000 2.334 135 Y HA 0.449 5.000 4.550 0.001 0.000 0.336 135 Y C 1.193 177.135 175.900 0.071 0.000 0.960 135 Y CA 0.314 58.345 58.100 -0.114 0.000 1.164 135 Y CB 0.870 38.989 38.460 -0.569 0.000 1.155 135 Y HN 0.645 nan 8.280 nan 0.000 0.478 136 G N 5.279 113.991 108.800 -0.146 0.000 2.634 136 G HA2 -0.373 3.588 3.960 0.002 0.000 0.318 136 G HA3 -0.373 3.588 3.960 0.002 0.000 0.318 136 G C 0.791 175.720 174.900 0.049 0.000 1.207 136 G CA 0.857 45.968 45.100 0.017 0.000 0.987 136 G HN 0.639 nan 8.290 nan 0.000 0.547 137 K N 0.279 120.716 120.400 0.062 0.000 2.358 137 K HA 0.367 4.689 4.320 0.002 0.000 0.197 137 K C 0.476 177.117 176.600 0.069 0.000 1.025 137 K CA -0.022 56.280 56.287 0.024 0.000 1.104 137 K CB 0.498 32.998 32.500 -0.000 0.000 0.855 137 K HN 0.365 nan 8.250 nan 0.000 0.531 138 L N 1.616 122.928 121.223 0.149 0.000 2.307 138 L HA 0.389 4.730 4.340 0.002 0.000 0.284 138 L C 0.105 177.090 176.870 0.191 0.000 1.023 138 L CA -1.097 53.844 54.840 0.168 0.000 0.810 138 L CB 1.384 43.598 42.059 0.259 0.000 1.231 138 L HN -0.130 nan 8.230 nan 0.000 0.423 139 R N 1.551 122.141 120.500 0.150 0.000 2.489 139 R HA 0.173 4.514 4.340 0.002 0.000 0.287 139 R C 0.479 176.968 176.300 0.314 0.000 1.053 139 R CA 0.136 56.362 56.100 0.210 0.000 1.036 139 R CB 0.937 31.366 30.300 0.214 0.000 0.966 139 R HN 0.547 nan 8.270 nan 0.000 0.432 140 V N 0.627 120.696 119.914 0.260 0.000 3.473 140 V HA 0.593 4.715 4.120 0.002 0.000 0.253 140 V C 0.204 176.349 176.094 0.085 0.000 1.340 140 V CA 0.485 62.919 62.300 0.223 0.000 1.103 140 V CB 0.141 32.015 31.823 0.084 0.000 0.881 140 V HN 0.619 nan 8.190 nan 0.000 0.451 141 A N 0.174 123.032 122.820 0.062 0.000 2.427 141 A HA 0.778 5.099 4.320 0.002 0.000 0.298 141 A C -0.428 177.123 177.584 -0.054 0.000 1.036 141 A CA -0.140 51.843 52.037 -0.090 0.000 0.701 141 A CB 1.644 20.634 19.000 -0.017 0.000 1.250 141 A HN 0.251 nan 8.150 nan 0.000 0.412 142 T N 2.071 116.516 114.554 -0.182 0.000 2.892 142 T HA 0.626 4.977 4.350 0.002 0.000 0.311 142 T C -0.072 174.507 174.700 -0.200 0.000 1.033 142 T CA 0.085 62.128 62.100 -0.095 0.000 0.991 142 T CB 1.131 69.986 68.868 -0.023 0.000 0.981 142 T HN 1.212 nan 8.240 nan 0.000 0.457 143 A N 3.135 125.858 122.820 -0.162 0.000 2.312 143 A HA 0.882 5.203 4.320 0.002 0.000 0.326 143 A C 0.419 178.057 177.584 0.090 0.000 1.172 143 A CA -0.752 51.167 52.037 -0.198 0.000 0.821 143 A CB 0.596 19.330 19.000 -0.443 0.000 1.166 143 A HN 0.772 nan 8.150 nan 0.000 0.493 144 T N -0.219 114.424 114.554 0.148 0.000 2.912 144 T HA 0.692 5.043 4.350 0.002 0.000 0.299 144 T C -0.586 174.244 174.700 0.215 0.000 1.052 144 T CA -0.520 61.678 62.100 0.163 0.000 0.996 144 T CB 1.377 70.256 68.868 0.019 0.000 1.070 144 T HN 0.866 nan 8.240 nan 0.000 0.465 145 M N 2.143 121.746 119.600 0.005 0.000 2.378 145 M HA 0.584 5.065 4.480 0.002 0.000 0.289 145 M C 0.077 176.234 176.300 -0.238 0.000 1.136 145 M CA -0.446 54.776 55.300 -0.129 0.000 0.917 145 M CB 1.882 34.289 32.600 -0.322 0.000 1.669 145 M HN 1.078 nan 8.290 nan 0.000 0.461 146 G N 3.114 111.708 108.800 -0.344 0.000 2.272 146 G HA2 -0.036 3.925 3.960 0.002 0.000 0.247 146 G HA3 -0.036 3.925 3.960 0.002 0.000 0.247 146 G C -0.930 173.638 174.900 -0.554 0.000 1.272 146 G CA 0.063 44.765 45.100 -0.664 0.000 0.921 146 G HN 0.799 nan 8.290 nan 0.000 0.495 147 Y N 2.904 123.019 120.300 -0.308 0.000 2.697 147 Y HA 0.119 4.670 4.550 0.002 0.000 0.349 147 Y C 1.321 177.169 175.900 -0.087 0.000 1.120 147 Y CA 0.177 58.165 58.100 -0.187 0.000 1.468 147 Y CB 0.089 38.462 38.460 -0.144 0.000 1.182 147 Y HN 0.771 nan 8.280 nan 0.000 0.525 148 K N 4.162 124.210 120.400 -0.587 0.000 3.148 148 K HA -0.344 3.978 4.320 0.002 0.000 0.267 148 K C 0.632 177.160 176.600 -0.121 0.000 0.996 148 K CA 1.068 56.949 56.287 -0.676 0.000 0.737 148 K CB -1.351 30.129 32.500 -1.700 0.000 1.308 148 K HN 0.928 nan 8.250 nan 0.000 0.470 149 H N -0.293 118.749 119.070 -0.048 0.000 2.389 149 H HA -0.019 4.538 4.556 0.002 0.000 0.299 149 H C 0.945 176.362 175.328 0.148 0.000 1.081 149 H CA 1.007 57.081 56.048 0.043 0.000 1.345 149 H CB 0.339 30.125 29.762 0.040 0.000 1.393 149 H HN 0.194 nan 8.280 nan 0.000 0.520 150 K N 0.396 121.015 120.400 0.365 0.000 2.468 150 K HA 0.481 4.802 4.320 0.002 0.000 0.252 150 K C -1.318 175.461 176.600 0.300 0.000 0.932 150 K CA -0.627 55.831 56.287 0.285 0.000 0.794 150 K CB 2.106 34.705 32.500 0.166 0.000 1.241 150 K HN 0.036 nan 8.250 nan 0.000 0.428 151 A N 4.338 127.201 122.820 0.071 0.000 2.425 151 A HA 0.362 4.683 4.320 0.002 0.000 0.249 151 A C -0.633 176.797 177.584 -0.256 0.000 1.084 151 A CA -0.257 51.546 52.037 -0.389 0.000 0.781 151 A CB 0.157 18.871 19.000 -0.476 0.000 1.019 151 A HN 0.722 nan 8.150 nan 0.000 0.490 152 L N 1.279 122.288 121.223 -0.357 0.000 2.334 152 L HA 0.290 4.631 4.340 0.002 0.000 0.273 152 L C -0.193 176.540 176.870 -0.228 0.000 1.013 152 L CA -0.891 53.823 54.840 -0.210 0.000 0.816 152 L CB 1.858 43.831 42.059 -0.144 0.000 1.278 152 L HN 0.879 nan 8.230 nan 0.000 0.431 153 D N 1.710 122.020 120.400 -0.150 0.000 2.472 153 D HA 0.070 4.711 4.640 0.002 0.000 0.248 153 D C 0.897 177.116 176.300 -0.135 0.000 1.174 153 D CA 0.511 54.433 54.000 -0.131 0.000 0.883 153 D CB 1.529 42.275 40.800 -0.089 0.000 1.149 153 D HN 0.589 nan 8.370 nan 0.000 0.488 154 A N 4.567 127.303 122.820 -0.141 0.000 2.019 154 A HA -0.196 4.125 4.320 0.002 0.000 0.219 154 A C 1.981 179.504 177.584 -0.102 0.000 1.164 154 A CA 0.956 52.915 52.037 -0.130 0.000 0.644 154 A CB -0.253 18.676 19.000 -0.119 0.000 0.805 154 A HN 0.675 nan 8.150 nan 0.000 0.449 155 N N -0.450 118.199 118.700 -0.085 0.000 2.207 155 N HA -0.107 4.634 4.740 0.002 0.000 0.182 155 N C 1.725 177.193 175.510 -0.071 0.000 1.020 155 N CA 1.042 54.050 53.050 -0.070 0.000 0.858 155 N CB -0.234 38.220 38.487 -0.056 0.000 0.991 155 N HN 0.461 nan 8.380 nan 0.000 0.427 156 E N 1.487 121.644 120.200 -0.072 0.000 2.072 156 E HA -0.047 4.304 4.350 0.002 0.000 0.191 156 E C 1.732 178.283 176.600 -0.082 0.000 0.985 156 E CA 0.622 56.982 56.400 -0.067 0.000 0.801 156 E CB -0.045 29.620 29.700 -0.058 0.000 0.750 156 E HN 0.240 nan 8.360 nan 0.000 0.452 157 A N 1.722 124.483 122.820 -0.098 0.000 1.883 157 A HA -0.198 4.123 4.320 0.002 0.000 0.217 157 A C 2.193 179.693 177.584 -0.139 0.000 1.186 157 A CA 1.748 53.712 52.037 -0.122 0.000 0.624 157 A CB -0.492 18.430 19.000 -0.130 0.000 0.822 157 A HN 0.080 nan 8.150 nan 0.000 0.444 158 K N -0.378 119.952 120.400 -0.117 0.000 2.103 158 K HA -0.191 4.130 4.320 0.002 0.000 0.207 158 K C 1.135 177.676 176.600 -0.100 0.000 1.048 158 K CA 1.790 58.012 56.287 -0.108 0.000 0.930 158 K CB -0.335 32.115 32.500 -0.083 0.000 0.716 158 K HN 0.445 nan 8.250 nan 0.000 0.444 159 D N 0.240 120.588 120.400 -0.086 0.000 2.183 159 D HA -0.122 4.519 4.640 0.002 0.000 0.203 159 D C 1.900 178.148 176.300 -0.086 0.000 0.969 159 D CA 0.624 54.580 54.000 -0.073 0.000 0.842 159 D CB 0.041 40.807 40.800 -0.056 0.000 0.957 159 D HN 0.319 nan 8.370 nan 0.000 0.484 160 Q N 0.263 119.998 119.800 -0.107 0.000 2.020 160 Q HA -0.097 4.245 4.340 0.002 0.000 0.202 160 Q C 2.342 178.244 176.000 -0.164 0.000 0.982 160 Q CA 0.904 56.632 55.803 -0.124 0.000 0.838 160 Q CB -0.055 28.601 28.738 -0.137 0.000 0.899 160 Q HN 0.281 nan 8.270 nan 0.000 0.423 161 I N 0.003 120.439 120.570 -0.224 0.000 2.335 161 I HA -0.324 3.847 4.170 0.002 0.000 0.251 161 I C 2.156 178.191 176.117 -0.136 0.000 1.129 161 I CA 0.669 61.821 61.300 -0.246 0.000 1.402 161 I CB -0.239 37.600 38.000 -0.268 0.000 1.069 161 I HN 0.322 nan 8.210 nan 0.000 0.424 162 C N 0.440 119.675 119.300 -0.109 0.000 2.562 162 C HA 0.101 4.562 4.460 0.002 0.000 0.266 162 C C 1.492 176.435 174.990 -0.080 0.000 1.382 162 C CA -0.534 58.437 59.018 -0.079 0.000 1.742 162 C CB -1.462 26.240 27.740 -0.063 0.000 1.812 162 C HN 0.279 nan 8.230 nan 0.000 0.559 163 R N 1.767 122.214 120.500 -0.088 0.000 2.640 163 R HA 0.108 4.450 4.340 0.002 0.000 0.270 163 R C -2.413 173.801 176.300 -0.143 0.000 1.024 163 R CA -0.564 55.481 56.100 -0.092 0.000 1.085 163 R CB -0.125 30.128 30.300 -0.078 0.000 0.963 163 R HN 0.160 nan 8.270 nan 0.000 0.426 164 P HA -0.040 nan 4.420 nan 0.000 0.265 164 P C -0.989 175.989 177.300 -0.536 0.000 1.187 164 P CA 0.323 63.204 63.100 -0.366 0.000 0.766 164 P CB 0.505 31.940 31.700 -0.442 0.000 0.820 165 N N 2.015 120.423 118.700 -0.488 0.000 2.446 165 N HA 0.283 5.024 4.740 0.002 0.000 0.265 165 N C -1.107 174.132 175.510 -0.452 0.000 0.975 165 N CA -0.377 52.430 53.050 -0.405 0.000 0.928 165 N CB 0.265 38.614 38.487 -0.230 0.000 1.160 165 N HN 0.264 nan 8.380 nan 0.000 0.495 166 Y N 2.102 122.375 120.300 -0.045 0.000 2.330 166 Y HA 0.589 5.140 4.550 0.002 0.000 0.336 166 Y C 0.458 176.353 175.900 -0.008 0.000 1.036 166 Y CA -0.670 57.413 58.100 -0.029 0.000 1.125 166 Y CB 0.851 39.329 38.460 0.031 0.000 1.194 166 Y HN 0.232 nan 8.280 nan 0.000 0.469 167 M N 3.177 122.833 119.600 0.094 0.000 2.631 167 M HA 0.572 5.053 4.480 0.002 0.000 0.288 167 M C -1.543 174.810 176.300 0.087 0.000 1.260 167 M CA -0.791 54.513 55.300 0.006 0.000 0.842 167 M CB 2.481 34.956 32.600 -0.208 0.000 1.743 167 M HN 0.375 nan 8.290 nan 0.000 0.461 168 L N 1.809 123.088 121.223 0.092 0.000 2.287 168 L HA 0.490 4.831 4.340 0.002 0.000 0.287 168 L C -0.410 176.476 176.870 0.027 0.000 1.022 168 L CA -0.522 54.374 54.840 0.093 0.000 0.814 168 L CB 1.488 43.614 42.059 0.110 0.000 1.217 168 L HN 0.604 nan 8.230 nan 0.000 0.420 169 K N 4.980 125.400 120.400 0.034 0.000 2.263 169 K HA 0.491 4.812 4.320 0.002 0.000 0.282 169 K C -0.937 175.675 176.600 0.020 0.000 1.089 169 K CA -0.064 56.232 56.287 0.015 0.000 0.907 169 K CB 0.350 32.858 32.500 0.014 0.000 1.148 169 K HN 0.479 nan 8.250 nan 0.000 0.470 170 I N 7.019 127.590 120.570 0.001 0.000 2.420 170 I HA 0.326 4.497 4.170 0.002 0.000 0.282 170 I C -0.619 175.492 176.117 -0.010 0.000 1.019 170 I CA -0.673 60.622 61.300 -0.008 0.000 1.130 170 I CB 1.113 39.100 38.000 -0.023 0.000 1.262 170 I HN 0.490 nan 8.210 nan 0.000 0.454 171 I N 8.380 128.943 120.570 -0.011 0.000 2.436 171 I HA 0.411 4.583 4.170 0.002 0.000 0.289 171 I C -2.326 173.769 176.117 -0.036 0.000 1.010 171 I CA -1.965 59.322 61.300 -0.021 0.000 1.098 171 I CB 2.548 40.534 38.000 -0.024 0.000 1.266 171 I HN 0.260 nan 8.210 nan 0.000 0.434 172 P HA 0.241 nan 4.420 nan 0.000 0.279 172 P C -0.929 176.306 177.300 -0.108 0.000 1.252 172 P CA -0.472 62.599 63.100 -0.049 0.000 0.811 172 P CB 0.888 32.575 31.700 -0.022 0.000 1.035 173 N N 0.028 118.659 118.700 -0.114 0.000 2.288 173 N HA -0.000 4.741 4.740 0.002 0.000 0.237 173 N C 0.926 176.351 175.510 -0.140 0.000 1.311 173 N CA -0.022 52.909 53.050 -0.197 0.000 0.909 173 N CB -0.084 38.340 38.487 -0.104 0.000 1.167 173 N HN 0.402 nan 8.380 nan 0.000 0.476 174 Y N -0.191 120.117 120.300 0.013 0.000 2.403 174 Y HA -0.123 4.428 4.550 0.002 0.000 0.291 174 Y C 1.568 177.475 175.900 0.011 0.000 1.143 174 Y CA 0.792 58.900 58.100 0.012 0.000 1.257 174 Y CB -0.376 38.091 38.460 0.011 0.000 0.984 174 Y HN 0.588 nan 8.280 nan 0.000 0.550 175 D N -2.261 118.220 120.400 0.135 0.000 2.349 175 D HA 0.190 4.832 4.640 0.002 0.000 0.214 175 D C 1.863 178.193 176.300 0.051 0.000 1.063 175 D CA 0.737 54.788 54.000 0.085 0.000 0.847 175 D CB 0.073 40.914 40.800 0.070 0.000 0.933 175 D HN 0.297 nan 8.370 nan 0.000 0.513 176 G N 0.354 109.177 108.800 0.038 0.000 2.232 176 G HA2 -0.279 3.683 3.960 0.002 0.000 0.226 176 G HA3 -0.279 3.683 3.960 0.002 0.000 0.226 176 G C 0.477 175.382 174.900 0.008 0.000 0.996 176 G CA 0.285 45.399 45.100 0.022 0.000 0.626 176 G HN 0.837 nan 8.290 nan 0.000 0.509 177 S N 1.075 116.779 115.700 0.006 0.000 2.580 177 S HA 0.550 5.022 4.470 0.002 0.000 0.266 177 S C -2.145 172.448 174.600 -0.012 0.000 1.354 177 S CA -0.514 57.686 58.200 -0.000 0.000 1.008 177 S CB 1.230 64.432 63.200 0.004 0.000 0.898 177 S HN 0.206 nan 8.310 nan 0.000 0.555 178 P HA 0.260 nan 4.420 nan 0.000 0.267 178 P C 0.176 177.465 177.300 -0.019 0.000 1.205 178 P CA -0.305 62.788 63.100 -0.011 0.000 0.765 178 P CB 0.600 32.302 31.700 0.002 0.000 0.828 179 R N 3.341 123.824 120.500 -0.029 0.000 2.197 179 R HA 0.315 4.657 4.340 0.002 0.000 0.188 179 R C 0.081 176.370 176.300 -0.019 0.000 1.015 179 R CA 0.276 56.351 56.100 -0.042 0.000 1.132 179 R CB 0.393 30.641 30.300 -0.086 0.000 1.134 179 R HN 0.350 nan 8.270 nan 0.000 0.560 180 I N 0.701 121.265 120.570 -0.011 0.000 2.436 180 I HA 0.293 4.465 4.170 0.002 0.000 0.289 180 I C -1.212 174.922 176.117 0.029 0.000 1.010 180 I CA -0.835 60.472 61.300 0.013 0.000 1.098 180 I CB 2.284 40.290 38.000 0.009 0.000 1.266 180 I HN 0.162 nan 8.210 nan 0.000 0.434 181 C N 6.061 125.403 119.300 0.070 0.000 2.660 181 C HA 0.574 5.036 4.460 0.002 0.000 0.336 181 C C -0.810 174.344 174.990 0.273 0.000 1.058 181 C CA -0.090 58.989 59.018 0.101 0.000 1.368 181 C CB -0.044 27.730 27.740 0.058 0.000 1.884 181 C HN 0.919 nan 8.230 nan 0.000 0.454 182 E N 3.356 123.721 120.200 0.275 0.000 2.335 182 E HA 0.523 4.874 4.350 0.002 0.000 0.280 182 E C -1.702 175.070 176.600 0.288 0.000 0.918 182 E CA -0.642 55.929 56.400 0.286 0.000 0.765 182 E CB 1.687 31.462 29.700 0.124 0.000 1.218 182 E HN 0.582 nan 8.360 nan 0.000 0.425 183 L N 4.199 125.598 121.223 0.293 0.000 2.312 183 L HA 0.542 4.883 4.340 0.002 0.000 0.281 183 L C -1.117 175.764 176.870 0.019 0.000 1.070 183 L CA -0.190 54.740 54.840 0.149 0.000 0.805 183 L CB 1.012 43.099 42.059 0.047 0.000 1.174 183 L HN 0.523 nan 8.230 nan 0.000 0.434 184 I N 3.674 124.250 120.570 0.009 0.000 2.892 184 I HA 0.494 4.666 4.170 0.002 0.000 0.306 184 I C -0.777 175.337 176.117 -0.006 0.000 1.078 184 I CA -0.468 60.820 61.300 -0.019 0.000 1.032 184 I CB 2.185 40.164 38.000 -0.034 0.000 1.229 184 I HN 0.687 nan 8.210 nan 0.000 0.435 185 N N 2.985 121.668 118.700 -0.028 0.000 2.295 185 N HA 0.837 5.578 4.740 0.002 0.000 0.293 185 N C -1.808 173.645 175.510 -0.094 0.000 1.040 185 N CA -0.391 52.629 53.050 -0.050 0.000 0.840 185 N CB 2.053 40.552 38.487 0.019 0.000 1.468 185 N HN 0.708 nan 8.380 nan 0.000 0.478 186 A N 2.767 125.496 122.820 -0.153 0.000 2.398 186 A HA 0.643 4.964 4.320 0.002 0.000 0.301 186 A C -1.141 176.370 177.584 -0.120 0.000 1.041 186 A CA -0.716 51.255 52.037 -0.110 0.000 0.711 186 A CB 1.260 20.198 19.000 -0.104 0.000 1.240 186 A HN 0.495 nan 8.150 nan 0.000 0.420 187 K N 3.148 123.505 120.400 -0.072 0.000 2.471 187 K HA 0.477 4.798 4.320 0.002 0.000 0.252 187 K C -1.140 175.441 176.600 -0.033 0.000 0.938 187 K CA -0.461 55.784 56.287 -0.070 0.000 0.796 187 K CB 1.310 33.773 32.500 -0.062 0.000 1.161 187 K HN 0.765 nan 8.250 nan 0.000 0.425 188 I N 3.286 123.836 120.570 -0.032 0.000 2.556 188 I HA -0.037 4.134 4.170 0.002 0.000 0.284 188 I C 1.582 177.691 176.117 -0.013 0.000 1.114 188 I CA 0.417 61.709 61.300 -0.014 0.000 1.418 188 I CB 1.135 39.123 38.000 -0.020 0.000 1.394 188 I HN 0.733 nan 8.210 nan 0.000 0.552 189 T N -0.363 114.192 114.554 0.002 0.000 3.019 189 T HA 0.124 4.475 4.350 0.002 0.000 0.247 189 T C 0.456 175.161 174.700 0.008 0.000 0.992 189 T CA -0.205 61.896 62.100 0.002 0.000 1.036 189 T CB 0.186 69.058 68.868 0.007 0.000 1.063 189 T HN 0.378 nan 8.240 nan 0.000 0.476 190 D N 2.389 122.801 120.400 0.021 0.000 2.393 190 D HA 0.526 5.167 4.640 0.002 0.000 0.232 190 D C -0.842 175.474 176.300 0.027 0.000 1.192 190 D CA 0.101 54.119 54.000 0.029 0.000 0.882 190 D CB 1.814 42.643 40.800 0.048 0.000 1.038 190 D HN 0.169 nan 8.370 nan 0.000 0.499 191 V N 1.920 121.839 119.914 0.010 0.000 2.888 191 V HA 0.474 4.595 4.120 0.002 0.000 0.309 191 V C -0.061 176.019 176.094 -0.023 0.000 1.114 191 V CA -0.642 61.653 62.300 -0.009 0.000 0.940 191 V CB 2.650 34.452 31.823 -0.035 0.000 1.021 191 V HN 0.409 nan 8.190 nan 0.000 0.426 192 T N 2.589 117.108 114.554 -0.059 0.000 2.928 192 T HA 0.523 4.875 4.350 0.002 0.000 0.296 192 T C -0.776 173.759 174.700 -0.276 0.000 1.000 192 T CA -0.452 61.584 62.100 -0.106 0.000 0.989 192 T CB 1.741 70.591 68.868 -0.030 0.000 1.005 192 T HN 0.354 nan 8.240 nan 0.000 0.442 193 V N 4.740 124.524 119.914 -0.218 0.000 2.350 193 V HA 0.243 4.364 4.120 0.002 0.000 0.276 193 V C 0.750 176.734 176.094 -0.184 0.000 1.028 193 V CA -0.548 61.610 62.300 -0.237 0.000 0.860 193 V CB 0.805 32.543 31.823 -0.142 0.000 0.990 193 V HN 0.907 nan 8.190 nan 0.000 0.453 194 H N 3.450 122.520 119.070 -0.000 0.000 2.384 194 H HA 0.162 4.719 4.556 0.002 0.000 0.300 194 H C 0.642 175.961 175.328 -0.014 0.000 1.057 194 H CA 0.894 56.944 56.048 0.003 0.000 1.370 194 H CB 0.619 30.392 29.762 0.019 0.000 1.417 194 H HN 0.813 nan 8.280 nan 0.000 0.527 195 E N -0.350 119.894 120.200 0.074 0.000 2.390 195 E HA 0.690 5.041 4.350 0.002 0.000 0.280 195 E C -1.616 174.910 176.600 -0.122 0.000 0.992 195 E CA -1.179 55.206 56.400 -0.024 0.000 0.790 195 E CB 2.393 32.218 29.700 0.208 0.000 1.248 195 E HN 0.091 nan 8.360 nan 0.000 0.447 196 A N 1.877 124.457 122.820 -0.399 0.000 2.427 196 A HA 0.720 5.041 4.320 0.002 0.000 0.298 196 A C -2.043 175.202 177.584 -0.565 0.000 1.036 196 A CA -0.687 51.162 52.037 -0.314 0.000 0.701 196 A CB 0.686 19.550 19.000 -0.228 0.000 1.250 196 A HN 0.595 nan 8.150 nan 0.000 0.412 197 W N -0.098 121.157 121.300 -0.075 0.000 3.062 197 W HA 0.771 5.432 4.660 0.002 0.000 0.336 197 W C 0.239 176.756 176.519 -0.004 0.000 1.224 197 W CA -0.238 57.075 57.345 -0.053 0.000 1.159 197 W CB 2.216 31.616 29.460 -0.101 0.000 1.454 197 W HN 0.803 nan 8.180 nan 0.000 0.569 198 T N -0.553 114.167 114.554 0.276 0.000 2.654 198 T HA 0.858 5.209 4.350 0.002 0.000 0.289 198 T C -0.568 174.218 174.700 0.144 0.000 1.062 198 T CA -0.057 62.147 62.100 0.172 0.000 1.041 198 T CB 1.374 70.315 68.868 0.122 0.000 1.417 198 T HN 1.223 nan 8.240 nan 0.000 0.510 199 G N 1.027 109.877 108.800 0.084 0.000 2.320 199 G HA2 0.439 4.401 3.960 0.002 0.000 0.297 199 G HA3 0.439 4.401 3.960 0.002 0.000 0.297 199 G C -3.283 171.611 174.900 -0.010 0.000 1.344 199 G CA -0.746 44.371 45.100 0.028 0.000 0.851 199 G HN 0.650 nan 8.290 nan 0.000 0.567 200 P HA 0.365 nan 4.420 nan 0.000 0.268 200 P C -0.500 176.789 177.300 -0.019 0.000 1.204 200 P CA 0.507 63.601 63.100 -0.011 0.000 0.768 200 P CB 0.968 32.665 31.700 -0.004 0.000 0.842 201 T N 4.159 118.731 114.554 0.030 0.000 2.916 201 T HA 0.502 4.853 4.350 0.002 0.000 0.298 201 T C -0.282 174.438 174.700 0.033 0.000 1.031 201 T CA -0.729 61.416 62.100 0.074 0.000 0.993 201 T CB 1.566 70.522 68.868 0.147 0.000 1.045 201 T HN 0.262 nan 8.240 nan 0.000 0.454 202 R N 1.672 122.178 120.500 0.011 0.000 2.867 202 R HA 0.615 4.957 4.340 0.002 0.000 0.268 202 R C -1.444 174.766 176.300 -0.150 0.000 1.014 202 R CA -0.973 55.088 56.100 -0.066 0.000 0.946 202 R CB 2.006 32.264 30.300 -0.070 0.000 1.208 202 R HN 0.540 nan 8.270 nan 0.000 0.477 203 L N 2.224 123.295 121.223 -0.253 0.000 2.446 203 L HA 0.307 4.649 4.340 0.002 0.000 0.268 203 L C -1.120 175.488 176.870 -0.436 0.000 0.975 203 L CA -0.715 53.870 54.840 -0.424 0.000 0.848 203 L CB 1.934 43.654 42.059 -0.564 0.000 1.225 203 L HN 0.515 nan 8.230 nan 0.000 0.410 204 Q N 4.509 124.051 119.800 -0.429 0.000 2.303 204 Q HA 0.596 4.937 4.340 0.002 0.000 0.257 204 Q C -1.741 173.871 176.000 -0.648 0.000 0.941 204 Q CA -0.010 55.499 55.803 -0.491 0.000 0.931 204 Q CB 1.447 29.937 28.738 -0.414 0.000 1.215 204 Q HN 0.630 nan 8.270 nan 0.000 0.437 205 L N 4.327 125.154 121.223 -0.660 0.000 2.342 205 L HA 0.631 4.972 4.340 0.002 0.000 0.271 205 L C -0.845 175.644 176.870 -0.636 0.000 1.008 205 L CA -0.894 53.610 54.840 -0.561 0.000 0.818 205 L CB 1.152 43.016 42.059 -0.325 0.000 1.296 205 L HN 0.595 nan 8.230 nan 0.000 0.427 206 F N -0.533 119.396 119.950 -0.035 0.000 2.561 206 F HA 0.369 4.897 4.527 0.002 0.000 0.321 206 F C 0.270 176.080 175.800 0.018 0.000 1.065 206 F CA -1.134 56.862 58.000 -0.007 0.000 0.934 206 F CB 1.146 40.151 39.000 0.008 0.000 1.215 206 F HN 0.336 nan 8.300 nan 0.000 0.471 207 D N 1.077 121.612 120.400 0.225 0.000 2.390 207 D HA 0.095 4.736 4.640 0.002 0.000 0.249 207 D C -0.485 175.900 176.300 0.143 0.000 1.144 207 D CA 0.750 54.831 54.000 0.135 0.000 0.880 207 D CB 0.422 41.271 40.800 0.082 0.000 1.182 207 D HN 0.408 nan 8.370 nan 0.000 0.451 208 H N 0.634 119.718 119.070 0.024 0.000 2.966 208 H HA 0.315 4.872 4.556 0.002 0.000 0.347 208 H C -0.018 175.280 175.328 -0.050 0.000 1.048 208 H CA -0.615 55.426 56.048 -0.011 0.000 1.295 208 H CB 1.831 31.574 29.762 -0.033 0.000 1.744 208 H HN 0.330 nan 8.280 nan 0.000 0.513 209 A N 4.433 127.319 122.820 0.109 0.000 2.019 209 A HA -0.118 4.204 4.320 0.002 0.000 0.219 209 A C 1.608 179.248 177.584 0.093 0.000 1.164 209 A CA 1.187 53.278 52.037 0.090 0.000 0.644 209 A CB -0.045 18.973 19.000 0.031 0.000 0.805 209 A HN 0.569 nan 8.150 nan 0.000 0.449 210 M N -1.662 118.029 119.600 0.151 0.000 2.414 210 M HA 0.300 4.782 4.480 0.002 0.000 0.251 210 M C 0.837 176.753 176.300 -0.639 0.000 1.116 210 M CA 0.584 55.725 55.300 -0.265 0.000 1.056 210 M CB -0.256 32.136 32.600 -0.346 0.000 1.388 210 M HN 0.359 nan 8.290 nan 0.000 0.487 211 A N 2.175 124.632 122.820 -0.606 0.000 3.258 211 A HA 0.521 4.842 4.320 0.002 0.000 0.318 211 A C -2.220 175.250 177.584 -0.191 0.000 0.990 211 A CA -0.866 50.822 52.037 -0.582 0.000 0.885 211 A CB -0.070 18.329 19.000 -1.002 0.000 1.090 211 A HN 0.024 nan 8.150 nan 0.000 0.479 212 P HA 0.164 nan 4.420 nan 0.000 0.220 212 P C 0.694 178.053 177.300 0.099 0.000 1.778 212 P CA -0.165 62.965 63.100 0.049 0.000 0.912 212 P CB 0.211 31.949 31.700 0.063 0.000 1.861 213 L N 0.586 121.860 121.223 0.087 0.000 2.079 213 L HA -0.151 4.190 4.340 0.002 0.000 0.210 213 L C 2.087 179.049 176.870 0.152 0.000 1.081 213 L CA 1.689 56.624 54.840 0.159 0.000 0.752 213 L CB -1.282 40.867 42.059 0.150 0.000 0.896 213 L HN 0.130 nan 8.230 nan 0.000 0.433 214 N N -0.572 118.181 118.700 0.088 0.000 2.515 214 N HA -0.121 4.620 4.740 0.002 0.000 0.191 214 N C 0.987 176.545 175.510 0.080 0.000 1.182 214 N CA 0.321 53.405 53.050 0.056 0.000 0.879 214 N CB -0.162 38.337 38.487 0.020 0.000 0.984 214 N HN 0.222 nan 8.380 nan 0.000 0.453 215 D N -0.427 120.041 120.400 0.112 0.000 2.310 215 D HA -0.012 4.629 4.640 0.002 0.000 0.212 215 D C -0.066 176.304 176.300 0.116 0.000 0.965 215 D CA 0.787 54.853 54.000 0.111 0.000 0.879 215 D CB 0.200 41.079 40.800 0.132 0.000 0.921 215 D HN 0.344 nan 8.370 nan 0.000 0.510 216 L N 1.948 123.264 121.223 0.155 0.000 2.435 216 L HA 0.328 4.670 4.340 0.002 0.000 0.253 216 L C -2.408 174.603 176.870 0.236 0.000 1.087 216 L CA -1.725 53.223 54.840 0.181 0.000 0.950 216 L CB 1.401 43.571 42.059 0.184 0.000 1.304 216 L HN -0.255 nan 8.230 nan 0.000 0.453 217 P HA 0.014 nan 4.420 nan 0.000 0.275 217 P C -0.099 177.203 177.300 0.003 0.000 1.228 217 P CA -0.093 63.019 63.100 0.020 0.000 0.786 217 P CB 2.081 33.783 31.700 0.003 0.000 0.927 218 V N 3.322 123.059 119.914 -0.295 0.000 2.446 218 V HA 0.071 4.192 4.120 0.002 0.000 0.276 218 V C 0.981 177.009 176.094 -0.109 0.000 1.030 218 V CA 0.533 62.597 62.300 -0.393 0.000 1.033 218 V CB -0.420 30.900 31.823 -0.839 0.000 0.993 218 V HN 0.493 nan 8.190 nan 0.000 0.477 219 K N 4.221 124.642 120.400 0.036 0.000 2.308 219 K HA 0.314 4.635 4.320 0.002 0.000 0.197 219 K C 0.412 177.027 176.600 0.026 0.000 1.049 219 K CA 0.545 56.849 56.287 0.028 0.000 0.991 219 K CB 0.439 32.972 32.500 0.055 0.000 0.836 219 K HN 0.888 nan 8.250 nan 0.000 0.500 220 E N 0.892 121.127 120.200 0.057 0.000 2.537 220 E HA 0.085 4.437 4.350 0.002 0.000 0.301 220 E C -1.360 175.294 176.600 0.089 0.000 0.990 220 E CA -0.456 55.973 56.400 0.048 0.000 0.828 220 E CB 1.044 30.772 29.700 0.046 0.000 1.243 220 E HN -0.132 nan 8.360 nan 0.000 0.414 221 I N 4.943 125.547 120.570 0.057 0.000 2.533 221 I HA 0.023 4.195 4.170 0.002 0.000 0.284 221 I C 1.146 177.311 176.117 0.080 0.000 1.109 221 I CA 0.204 61.554 61.300 0.082 0.000 1.412 221 I CB 0.786 38.813 38.000 0.046 0.000 1.396 221 I HN 0.519 nan 8.210 nan 0.000 0.543 222 V N 4.914 124.885 119.914 0.095 0.000 2.690 222 V HA 0.073 4.195 4.120 0.002 0.000 0.240 222 V C 0.787 176.919 176.094 0.064 0.000 1.078 222 V CA 1.179 63.520 62.300 0.068 0.000 1.102 222 V CB 0.491 32.347 31.823 0.056 0.000 0.800 222 V HN 0.946 nan 8.190 nan 0.000 0.479 223 S N -0.682 115.065 115.700 0.079 0.000 2.611 223 S HA 0.674 5.146 4.470 0.002 0.000 0.268 223 S C -0.811 173.855 174.600 0.111 0.000 1.156 223 S CA 0.057 58.305 58.200 0.080 0.000 0.817 223 S CB 2.091 65.326 63.200 0.058 0.000 1.122 223 S HN 0.838 nan 8.310 nan 0.000 0.466 224 S N -0.086 115.689 115.700 0.125 0.000 2.547 224 S HA 0.875 5.346 4.470 0.002 0.000 0.270 224 S C -1.004 173.705 174.600 0.182 0.000 1.150 224 S CA -0.080 58.231 58.200 0.185 0.000 0.850 224 S CB 1.163 64.509 63.200 0.244 0.000 1.118 224 S HN 2.269 nan 8.310 nan 0.000 0.461 225 S N 0.733 116.575 115.700 0.238 0.000 2.541 225 S HA 0.567 5.038 4.470 0.002 0.000 0.271 225 S C -1.371 173.428 174.600 0.332 0.000 1.133 225 S CA -0.742 57.588 58.200 0.217 0.000 0.876 225 S CB 1.337 64.605 63.200 0.113 0.000 1.105 225 S HN 1.043 nan 8.310 nan 0.000 0.470 226 H N 2.147 121.307 119.070 0.151 0.000 2.638 226 H HA 0.664 5.221 4.556 0.002 0.000 0.317 226 H C -1.357 174.084 175.328 0.189 0.000 1.006 226 H CA -0.916 55.211 56.048 0.131 0.000 1.222 226 H CB 0.527 30.265 29.762 -0.041 0.000 1.419 226 H HN 0.617 nan 8.280 nan 0.000 0.489 227 I N 6.284 126.963 120.570 0.181 0.000 2.498 227 I HA 0.203 4.374 4.170 0.002 0.000 0.290 227 I C -0.817 175.382 176.117 0.137 0.000 1.032 227 I CA -0.746 60.609 61.300 0.092 0.000 1.073 227 I CB 2.585 40.620 38.000 0.059 0.000 1.251 227 I HN 0.433 nan 8.210 nan 0.000 0.426 228 L N 5.704 126.964 121.223 0.063 0.000 2.287 228 L HA 0.846 5.187 4.340 0.002 0.000 0.287 228 L C -0.303 176.579 176.870 0.019 0.000 1.022 228 L CA -0.240 54.667 54.840 0.112 0.000 0.814 228 L CB 1.546 43.692 42.059 0.145 0.000 1.217 228 L HN 0.802 nan 8.230 nan 0.000 0.420 229 A N 3.069 125.899 122.820 0.016 0.000 2.594 229 A HA 0.636 4.958 4.320 0.002 0.000 0.295 229 A C -1.835 175.716 177.584 -0.055 0.000 1.071 229 A CA -0.770 51.171 52.037 -0.159 0.000 0.685 229 A CB 1.704 20.697 19.000 -0.013 0.000 1.285 229 A HN 0.553 nan 8.150 nan 0.000 0.405 230 D N 1.071 121.415 120.400 -0.094 0.000 2.193 230 D HA 0.618 5.259 4.640 0.002 0.000 0.244 230 D C -0.376 175.981 176.300 0.094 0.000 1.064 230 D CA 0.302 54.366 54.000 0.106 0.000 0.845 230 D CB 1.678 42.602 40.800 0.207 0.000 1.148 230 D HN 0.691 nan 8.370 nan 0.000 0.464 231 I N -1.762 118.900 120.570 0.152 0.000 3.074 231 I HA 0.593 4.764 4.170 0.002 0.000 0.310 231 I C -1.220 175.022 176.117 0.208 0.000 1.153 231 I CA -0.919 60.450 61.300 0.115 0.000 0.993 231 I CB 1.931 39.944 38.000 0.022 0.000 1.237 231 I HN 0.181 nan 8.210 nan 0.000 0.443 232 I N 3.794 124.461 120.570 0.161 0.000 2.433 232 I HA 0.350 4.521 4.170 0.002 0.000 0.292 232 I C -0.664 175.566 176.117 0.189 0.000 1.001 232 I CA -0.995 60.436 61.300 0.218 0.000 1.119 232 I CB 1.868 39.953 38.000 0.143 0.000 1.289 232 I HN 0.546 nan 8.210 nan 0.000 0.438 233 L N 9.780 131.192 121.223 0.314 0.000 2.559 233 L HA 0.197 4.538 4.340 0.002 0.000 0.274 233 L C -1.954 175.029 176.870 0.188 0.000 1.205 233 L CA -0.539 54.452 54.840 0.252 0.000 0.907 233 L CB -0.108 42.225 42.059 0.457 0.000 1.153 233 L HN 0.369 nan 8.230 nan 0.000 0.490 234 P HA 0.187 nan 4.420 nan 0.000 0.279 234 P C -1.128 176.233 177.300 0.102 0.000 1.252 234 P CA -0.770 62.387 63.100 0.094 0.000 0.811 234 P CB 0.737 32.468 31.700 0.052 0.000 1.035 235 R N 1.043 121.585 120.500 0.070 0.000 2.389 235 R HA 0.503 4.844 4.340 0.002 0.000 0.295 235 R C -0.128 176.188 176.300 0.027 0.000 1.075 235 R CA -0.359 55.776 56.100 0.058 0.000 1.005 235 R CB 0.282 30.610 30.300 0.047 0.000 0.987 235 R HN 0.604 nan 8.270 nan 0.000 0.452 236 A N 3.854 126.683 122.820 0.016 0.000 2.322 236 A HA 0.301 4.622 4.320 0.002 0.000 0.269 236 A C -0.656 176.923 177.584 -0.008 0.000 1.094 236 A CA -0.471 51.554 52.037 -0.021 0.000 0.807 236 A CB 0.548 19.518 19.000 -0.050 0.000 1.047 236 A HN 0.877 nan 8.150 nan 0.000 0.487 237 E N 0.363 120.554 120.200 -0.015 0.000 2.331 237 E HA 0.486 4.837 4.350 0.002 0.000 0.275 237 E C -1.154 175.440 176.600 -0.011 0.000 0.895 237 E CA -0.917 55.480 56.400 -0.005 0.000 0.753 237 E CB 1.689 31.392 29.700 0.005 0.000 1.216 237 E HN 0.601 nan 8.360 nan 0.000 0.434 238 V N 4.863 124.773 119.914 -0.006 0.000 2.585 238 V HA 0.098 4.220 4.120 0.002 0.000 0.296 238 V C 0.662 176.745 176.094 -0.018 0.000 1.035 238 V CA 0.401 62.695 62.300 -0.011 0.000 1.084 238 V CB 0.020 31.840 31.823 -0.005 0.000 0.953 238 V HN 0.807 nan 8.190 nan 0.000 0.483 239 I N 4.096 124.635 120.570 -0.052 0.000 4.312 239 I HA 0.468 4.639 4.170 0.002 0.000 0.324 239 I C -0.038 176.090 176.117 0.017 0.000 1.298 239 I CA -0.121 61.139 61.300 -0.067 0.000 1.231 239 I CB 0.429 38.254 38.000 -0.291 0.000 1.152 239 I HN 0.575 nan 8.210 nan 0.000 0.421 240 Y N 2.042 122.238 120.300 -0.172 0.000 2.362 240 Y HA 0.486 5.038 4.550 0.002 0.000 0.326 240 Y C -1.785 173.998 175.900 -0.194 0.000 1.083 240 Y CA -1.250 56.745 58.100 -0.174 0.000 1.073 240 Y CB 1.375 39.689 38.460 -0.244 0.000 1.211 240 Y HN 0.005 nan 8.280 nan 0.000 0.433 241 D N 4.327 124.485 120.400 -0.403 0.000 2.392 241 D HA 0.155 4.796 4.640 0.002 0.000 0.228 241 D C -0.072 176.084 176.300 -0.240 0.000 1.074 241 D CA -0.070 53.816 54.000 -0.190 0.000 0.838 241 D CB 0.676 41.390 40.800 -0.144 0.000 1.067 241 D HN 0.617 nan 8.370 nan 0.000 0.511 242 Y N 2.277 122.627 120.300 0.083 0.000 2.571 242 Y HA 0.045 4.596 4.550 0.003 0.000 0.294 242 Y C 1.668 177.595 175.900 0.045 0.000 1.141 242 Y CA 0.487 58.673 58.100 0.144 0.000 1.308 242 Y CB 0.093 38.651 38.460 0.164 0.000 1.002 242 Y HN 0.390 nan 8.280 nan 0.000 0.551 243 L N 0.640 121.940 121.223 0.128 0.000 2.715 243 L HA 0.090 4.431 4.340 0.002 0.000 0.238 243 L C 0.736 177.611 176.870 0.009 0.000 1.212 243 L CA -0.170 54.709 54.840 0.066 0.000 1.017 243 L CB -0.926 41.163 42.059 0.051 0.000 1.269 243 L HN 0.107 nan 8.230 nan 0.000 0.452 244 K N 0.000 120.384 120.400 -0.026 0.000 2.780 244 K HA 0.000 4.321 4.320 0.002 0.000 0.191 244 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 244 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543