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 3lvf_1_R DATA FIRST_RESID 2 DATA SEQUENCE AVKVAINGFG RIGRLAFRRI QEVEGLEVVA VNDLTDDDML AHLLKYDTMQ DATA SEQUENCE GRFTGEVEVV DGGFRVNGKE VKSFSEPDAS KLPWKDLNID VVLECTGFYT DATA SEQUENCE DKDKAQAHIE AGAKKVLISA PATGDLKTIV FNTNHQELDG SETVVSGASC DATA SEQUENCE TTNSLAPVAK VLNDDFGLVE GLMTTIHAYT GDQNTQDAPH RKGDKRRARA DATA SEQUENCE AAENIIPNST GAAKAIGKVI PEIDGKLDGG AQRVPVATGS LTELTVVLEK DATA SEQUENCE QDVTVEQVNE AMKNASNESF GYTEDEIVSS DVVGMTYGSL FDATQTRVMS DATA SEQUENCE VGDRQLVKVA AWYDNEMSYT AQLVRTLAYL AELSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.558 177.584 -0.044 0.000 1.274 2 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 2 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 3 V N 2.827 122.710 119.914 -0.051 0.000 2.521 3 V HA 0.166 4.285 4.120 -0.001 0.000 0.286 3 V C 0.434 176.486 176.094 -0.070 0.000 1.034 3 V CA 0.245 62.510 62.300 -0.059 0.000 1.045 3 V CB 0.803 32.589 31.823 -0.061 0.000 0.974 3 V HN 0.695 nan 8.190 nan 0.000 0.480 4 K N 4.447 124.802 120.400 -0.075 0.000 2.285 4 K HA 0.500 4.819 4.320 -0.001 0.000 0.286 4 K C -0.849 175.673 176.600 -0.129 0.000 1.072 4 K CA -0.380 55.854 56.287 -0.089 0.000 0.913 4 K CB 1.449 33.904 32.500 -0.074 0.000 1.067 4 K HN 0.452 nan 8.250 nan 0.000 0.479 5 V N 2.314 122.149 119.914 -0.133 0.000 2.483 5 V HA 0.487 4.606 4.120 -0.001 0.000 0.295 5 V C -0.129 175.843 176.094 -0.204 0.000 1.035 5 V CA -0.922 61.279 62.300 -0.165 0.000 0.896 5 V CB 1.537 33.292 31.823 -0.113 0.000 0.986 5 V HN 0.860 nan 8.190 nan 0.000 0.447 6 A N 5.632 128.243 122.820 -0.350 0.000 2.317 6 A HA 0.859 5.178 4.320 -0.001 0.000 0.327 6 A C -0.653 176.795 177.584 -0.228 0.000 1.178 6 A CA -0.561 51.230 52.037 -0.411 0.000 0.817 6 A CB 0.640 18.971 19.000 -1.114 0.000 1.189 6 A HN 0.781 nan 8.150 nan 0.000 0.489 7 I N 2.381 122.940 120.570 -0.018 0.000 2.312 7 I HA 0.182 4.351 4.170 -0.001 0.000 0.290 7 I C -0.199 176.027 176.117 0.182 0.000 1.008 7 I CA -0.492 60.873 61.300 0.108 0.000 1.226 7 I CB 1.419 39.584 38.000 0.275 0.000 1.371 7 I HN 0.636 nan 8.210 nan 0.000 0.468 8 N N 5.017 123.813 118.700 0.160 0.000 2.439 8 N HA 0.516 5.255 4.740 -0.001 0.000 0.249 8 N C -0.128 175.547 175.510 0.275 0.000 1.003 8 N CA 0.273 53.480 53.050 0.261 0.000 0.942 8 N CB 1.091 39.736 38.487 0.262 0.000 1.115 8 N HN 0.828 nan 8.380 nan 0.000 0.505 9 G N 3.123 112.106 108.800 0.306 0.000 2.897 9 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.436 9 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.436 9 G C -0.596 174.507 174.900 0.337 0.000 1.079 9 G CA -0.761 44.520 45.100 0.302 0.000 1.090 9 G HN 0.508 nan 8.290 nan 0.000 0.480 10 F N 3.603 123.634 119.950 0.136 0.000 2.733 10 F HA 0.510 5.037 4.527 -0.001 0.000 0.344 10 F C 1.204 177.048 175.800 0.073 0.000 1.179 10 F CA -0.096 57.962 58.000 0.097 0.000 1.316 10 F CB -0.172 38.870 39.000 0.071 0.000 1.577 10 F HN 0.586 nan 8.300 nan 0.000 0.591 11 G N 1.199 110.033 108.800 0.056 0.000 2.773 11 G HA2 0.153 4.112 3.960 -0.001 0.000 0.186 11 G HA3 0.153 4.112 3.960 -0.001 0.000 0.186 11 G C 1.102 175.959 174.900 -0.072 0.000 1.411 11 G CA -0.364 44.742 45.100 0.008 0.000 1.054 11 G HN 0.118 nan 8.290 nan 0.000 0.579 12 R N -0.675 119.817 120.500 -0.013 0.000 2.080 12 R HA -0.051 4.288 4.340 -0.001 0.000 0.236 12 R C 2.436 178.737 176.300 0.001 0.000 1.137 12 R CA 0.940 57.030 56.100 -0.017 0.000 0.943 12 R CB -0.994 29.316 30.300 0.016 0.000 0.846 12 R HN 0.402 nan 8.270 nan 0.000 0.431 13 I N -0.132 120.471 120.570 0.056 0.000 2.286 13 I HA -0.072 4.097 4.170 -0.001 0.000 0.245 13 I C 2.407 178.579 176.117 0.092 0.000 1.104 13 I CA 1.362 62.728 61.300 0.110 0.000 1.397 13 I CB -1.854 36.255 38.000 0.183 0.000 1.072 13 I HN 0.207 nan 8.210 nan 0.000 0.417 14 G N 1.180 110.029 108.800 0.081 0.000 2.446 14 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.217 14 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.217 14 G C 1.901 176.805 174.900 0.007 0.000 1.168 14 G CA 0.463 45.635 45.100 0.120 0.000 0.771 14 G HN 0.322 nan 8.290 nan 0.000 0.551 15 R N -0.252 120.053 120.500 -0.326 0.000 2.090 15 R HA 0.145 4.485 4.340 -0.001 0.000 0.228 15 R C 2.642 178.880 176.300 -0.104 0.000 1.110 15 R CA 0.697 56.467 56.100 -0.551 0.000 0.973 15 R CB -0.437 29.399 30.300 -0.774 0.000 0.869 15 R HN 0.333 nan 8.270 nan 0.000 0.440 16 L N 0.231 121.434 121.223 -0.034 0.000 2.141 16 L HA -0.082 4.257 4.340 -0.001 0.000 0.209 16 L C 2.650 179.575 176.870 0.092 0.000 1.094 16 L CA 0.932 55.800 54.840 0.047 0.000 0.763 16 L CB -0.562 41.524 42.059 0.044 0.000 0.908 16 L HN 0.218 nan 8.230 nan 0.000 0.437 17 A N 0.022 122.905 122.820 0.104 0.000 1.902 17 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 17 A C 2.174 179.841 177.584 0.140 0.000 1.181 17 A CA 1.302 53.401 52.037 0.103 0.000 0.623 17 A CB -0.773 18.292 19.000 0.109 0.000 0.818 17 A HN 0.379 nan 8.150 nan 0.000 0.443 18 F N 0.751 120.756 119.950 0.091 0.000 2.095 18 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 18 F C 2.499 178.365 175.800 0.110 0.000 1.104 18 F CA 2.127 60.210 58.000 0.138 0.000 1.232 18 F CB -0.158 39.004 39.000 0.270 0.000 0.987 18 F HN 0.118 nan 8.300 nan 0.000 0.475 19 R N -0.394 120.308 120.500 0.336 0.000 2.091 19 R HA -0.203 4.136 4.340 -0.001 0.000 0.238 19 R C 2.307 178.683 176.300 0.126 0.000 1.136 19 R CA 1.621 57.906 56.100 0.309 0.000 0.959 19 R CB -0.501 29.981 30.300 0.304 0.000 0.856 19 R HN 0.148 nan 8.270 nan 0.000 0.437 20 R N 1.259 121.797 120.500 0.064 0.000 2.092 20 R HA -0.018 4.321 4.340 -0.001 0.000 0.231 20 R C 1.940 178.212 176.300 -0.047 0.000 1.119 20 R CA 1.233 57.334 56.100 0.001 0.000 0.970 20 R CB -0.417 29.876 30.300 -0.012 0.000 0.864 20 R HN 0.204 nan 8.270 nan 0.000 0.440 21 I N 0.742 121.263 120.570 -0.082 0.000 2.614 21 I HA -0.237 3.932 4.170 -0.001 0.000 0.258 21 I C 1.495 177.524 176.117 -0.146 0.000 1.189 21 I CA 0.815 62.035 61.300 -0.134 0.000 1.462 21 I CB -0.168 37.726 38.000 -0.178 0.000 1.092 21 I HN 0.187 nan 8.210 nan 0.000 0.442 22 Q N 0.572 120.290 119.800 -0.136 0.000 2.364 22 Q HA -0.144 4.196 4.340 -0.001 0.000 0.207 22 Q C 1.533 177.502 176.000 -0.052 0.000 0.970 22 Q CA 0.984 56.738 55.803 -0.082 0.000 0.888 22 Q CB -0.234 28.514 28.738 0.016 0.000 0.951 22 Q HN 0.546 nan 8.270 nan 0.000 0.469 23 E N -0.172 119.996 120.200 -0.053 0.000 2.472 23 E HA 0.091 4.441 4.350 -0.001 0.000 0.196 23 E C -0.054 176.509 176.600 -0.061 0.000 1.033 23 E CA 0.019 56.388 56.400 -0.052 0.000 0.886 23 E CB 0.899 30.569 29.700 -0.050 0.000 0.944 23 E HN 0.004 nan 8.360 nan 0.000 0.492 24 V N 2.329 122.200 119.914 -0.071 0.000 2.334 24 V HA 0.130 4.249 4.120 -0.001 0.000 0.281 24 V C 0.233 176.288 176.094 -0.065 0.000 1.016 24 V CA -0.838 61.419 62.300 -0.072 0.000 0.832 24 V CB 1.697 33.467 31.823 -0.087 0.000 0.999 24 V HN 0.040 nan 8.190 nan 0.000 0.439 25 E N 3.494 123.663 120.200 -0.052 0.000 2.414 25 E HA 0.343 4.692 4.350 -0.001 0.000 0.263 25 E C 1.207 177.780 176.600 -0.045 0.000 1.000 25 E CA 0.959 57.333 56.400 -0.044 0.000 0.914 25 E CB 0.610 30.290 29.700 -0.033 0.000 0.948 25 E HN 1.056 nan 8.360 nan 0.000 0.444 26 G N 3.248 112.021 108.800 -0.045 0.000 2.136 26 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.242 26 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.242 26 G C -0.455 174.412 174.900 -0.054 0.000 0.989 26 G CA 0.257 45.331 45.100 -0.044 0.000 0.682 26 G HN 0.426 nan 8.290 nan 0.000 0.522 27 L N 0.691 121.875 121.223 -0.066 0.000 2.406 27 L HA 0.735 5.074 4.340 -0.001 0.000 0.272 27 L C -0.984 175.829 176.870 -0.095 0.000 0.980 27 L CA -0.873 53.920 54.840 -0.079 0.000 0.831 27 L CB 1.706 43.715 42.059 -0.083 0.000 1.253 27 L HN 0.116 nan 8.230 nan 0.000 0.406 28 E N 3.855 123.998 120.200 -0.095 0.000 2.272 28 E HA 0.422 4.771 4.350 -0.001 0.000 0.269 28 E C -1.177 175.358 176.600 -0.108 0.000 0.877 28 E CA -0.707 55.629 56.400 -0.107 0.000 0.755 28 E CB 2.773 32.426 29.700 -0.078 0.000 1.192 28 E HN 0.232 nan 8.360 nan 0.000 0.422 29 V N 3.168 123.002 119.914 -0.133 0.000 2.389 29 V HA 0.033 4.152 4.120 -0.001 0.000 0.264 29 V C 1.351 177.435 176.094 -0.017 0.000 1.049 29 V CA -0.093 62.174 62.300 -0.054 0.000 0.932 29 V CB 0.743 32.583 31.823 0.028 0.000 1.011 29 V HN 0.630 nan 8.190 nan 0.000 0.475 30 V N 2.100 121.993 119.914 -0.034 0.000 3.565 30 V HA 0.701 4.820 4.120 -0.001 0.000 0.260 30 V C 0.678 176.766 176.094 -0.010 0.000 1.231 30 V CA 0.728 63.010 62.300 -0.029 0.000 1.100 30 V CB 0.128 31.936 31.823 -0.024 0.000 0.807 30 V HN 0.825 nan 8.190 nan 0.000 0.454 31 A N -0.474 122.352 122.820 0.011 0.000 2.549 31 A HA 0.828 5.147 4.320 -0.001 0.000 0.297 31 A C -1.255 176.389 177.584 0.099 0.000 1.061 31 A CA -0.432 51.672 52.037 0.112 0.000 0.690 31 A CB 2.309 21.534 19.000 0.376 0.000 1.287 31 A HN 0.342 nan 8.150 nan 0.000 0.402 32 V N 1.657 121.635 119.914 0.107 0.000 2.709 32 V HA 0.586 4.706 4.120 -0.001 0.000 0.308 32 V C -0.717 175.530 176.094 0.255 0.000 1.062 32 V CA -0.667 61.679 62.300 0.078 0.000 0.901 32 V CB 2.232 33.879 31.823 -0.294 0.000 1.003 32 V HN 0.971 nan 8.190 nan 0.000 0.425 33 N N 2.896 121.787 118.700 0.317 0.000 2.258 33 N HA 0.586 5.325 4.740 -0.001 0.000 0.299 33 N C -1.102 174.563 175.510 0.258 0.000 1.047 33 N CA -0.376 52.873 53.050 0.331 0.000 0.814 33 N CB 2.181 40.901 38.487 0.387 0.000 1.413 33 N HN 0.850 nan 8.380 nan 0.000 0.478 34 D N 1.686 122.211 120.400 0.209 0.000 3.236 34 D HA 0.336 4.976 4.640 -0.001 0.000 0.325 34 D C -0.793 175.587 176.300 0.133 0.000 1.352 34 D CA -0.245 53.868 54.000 0.188 0.000 0.979 34 D CB 0.709 41.633 40.800 0.207 0.000 1.410 34 D HN 0.436 nan 8.370 nan 0.000 0.588 35 L N 0.982 122.269 121.223 0.107 0.000 3.288 35 L HA 0.295 4.634 4.340 -0.001 0.000 0.293 35 L C 0.422 177.326 176.870 0.056 0.000 1.294 35 L CA 0.012 54.892 54.840 0.066 0.000 1.006 35 L CB 1.272 43.355 42.059 0.039 0.000 1.407 35 L HN 0.180 nan 8.230 nan 0.000 0.592 36 T N -1.366 113.227 114.554 0.066 0.000 2.669 36 T HA 0.360 4.709 4.350 -0.001 0.000 0.283 36 T C -1.684 173.041 174.700 0.042 0.000 1.019 36 T CA -0.488 61.643 62.100 0.052 0.000 1.039 36 T CB 1.849 70.753 68.868 0.061 0.000 1.374 36 T HN 0.273 nan 8.240 nan 0.000 0.523 37 D N 0.017 120.435 120.400 0.030 0.000 2.440 37 D HA 0.336 4.975 4.640 -0.001 0.000 0.258 37 D C 0.277 176.588 176.300 0.018 0.000 1.092 37 D CA -0.409 53.602 54.000 0.019 0.000 1.016 37 D CB 0.574 41.380 40.800 0.009 0.000 1.141 37 D HN 0.395 nan 8.370 nan 0.000 0.552 38 D N -0.283 120.126 120.400 0.015 0.000 2.178 38 D HA -0.115 4.525 4.640 -0.001 0.000 0.202 38 D C 1.131 177.424 176.300 -0.011 0.000 0.974 38 D CA 0.835 54.849 54.000 0.023 0.000 0.841 38 D CB -0.049 40.783 40.800 0.053 0.000 0.953 38 D HN 0.398 nan 8.370 nan 0.000 0.478 39 D N 0.107 120.507 120.400 -0.001 0.000 2.123 39 D HA -0.148 4.492 4.640 -0.001 0.000 0.196 39 D C 1.965 178.270 176.300 0.008 0.000 0.992 39 D CA 0.706 54.706 54.000 -0.001 0.000 0.833 39 D CB -0.184 40.613 40.800 -0.006 0.000 0.954 39 D HN 0.146 nan 8.370 nan 0.000 0.455 40 M N 0.106 119.711 119.600 0.008 0.000 2.132 40 M HA -0.044 4.435 4.480 -0.001 0.000 0.263 40 M C 1.912 178.239 176.300 0.046 0.000 1.065 40 M CA 1.186 56.508 55.300 0.037 0.000 1.122 40 M CB -0.301 32.319 32.600 0.033 0.000 1.365 40 M HN -0.055 nan 8.290 nan 0.000 0.411 41 L N -0.403 120.817 121.223 -0.006 0.000 2.017 41 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 41 L C 2.574 179.295 176.870 -0.248 0.000 1.073 41 L CA 1.328 56.142 54.840 -0.043 0.000 0.745 41 L CB -1.255 40.725 42.059 -0.131 0.000 0.894 41 L HN 0.432 nan 8.230 nan 0.000 0.432 42 A N -0.719 121.872 122.820 -0.381 0.000 1.902 42 A HA -0.298 4.021 4.320 -0.001 0.000 0.217 42 A C 2.102 179.575 177.584 -0.185 0.000 1.181 42 A CA 2.007 53.785 52.037 -0.432 0.000 0.623 42 A CB -0.843 17.996 19.000 -0.268 0.000 0.818 42 A HN 0.527 nan 8.150 nan 0.000 0.443 43 H N -0.219 118.785 119.070 -0.110 0.000 2.326 43 H HA 0.044 4.599 4.556 -0.002 0.000 0.301 43 H C 1.694 177.040 175.328 0.029 0.000 1.081 43 H CA 1.903 57.964 56.048 0.023 0.000 1.334 43 H CB -0.193 29.608 29.762 0.065 0.000 1.385 43 H HN 0.361 nan 8.280 nan 0.000 0.504 44 L N -0.392 120.840 121.223 0.015 0.000 2.291 44 L HA -0.081 4.258 4.340 -0.001 0.000 0.214 44 L C 2.190 178.946 176.870 -0.190 0.000 1.120 44 L CA 0.354 55.159 54.840 -0.059 0.000 0.799 44 L CB -0.207 41.841 42.059 -0.018 0.000 0.925 44 L HN 0.302 nan 8.230 nan 0.000 0.446 45 L N -0.013 121.053 121.223 -0.262 0.000 2.072 45 L HA -0.151 4.188 4.340 -0.001 0.000 0.205 45 L C 2.442 179.119 176.870 -0.322 0.000 1.079 45 L CA 1.775 56.391 54.840 -0.373 0.000 0.752 45 L CB -0.367 41.396 42.059 -0.492 0.000 0.906 45 L HN 0.049 nan 8.230 nan 0.000 0.436 46 K N -1.450 118.746 120.400 -0.341 0.000 2.026 46 K HA -0.103 4.217 4.320 -0.001 0.000 0.208 46 K C -0.333 175.939 176.600 -0.548 0.000 1.048 46 K CA 1.215 57.233 56.287 -0.448 0.000 0.929 46 K CB -0.141 31.948 32.500 -0.685 0.000 0.713 46 K HN 0.162 nan 8.250 nan 0.000 0.439 47 Y N 0.231 120.407 120.300 -0.206 0.000 2.341 47 Y HA 0.292 4.842 4.550 0.000 0.000 0.338 47 Y C -0.644 175.179 175.900 -0.128 0.000 0.965 47 Y CA -1.442 56.550 58.100 -0.180 0.000 1.108 47 Y CB 1.550 39.827 38.460 -0.306 0.000 1.180 47 Y HN -0.106 nan 8.280 nan 0.000 0.458 48 D N 1.649 122.095 120.400 0.077 0.000 2.686 48 D HA 0.184 4.823 4.640 -0.001 0.000 0.249 48 D C 0.372 176.695 176.300 0.039 0.000 1.260 48 D CA -0.153 53.866 54.000 0.032 0.000 0.910 48 D CB 2.125 42.930 40.800 0.008 0.000 1.323 48 D HN 0.609 nan 8.370 nan 0.000 0.561 49 T N 2.949 117.521 114.554 0.030 0.000 2.635 49 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 49 T C 1.781 176.487 174.700 0.011 0.000 1.040 49 T CA 1.251 63.366 62.100 0.024 0.000 1.156 49 T CB 0.115 68.998 68.868 0.024 0.000 0.863 49 T HN 0.454 nan 8.240 nan 0.000 0.430 50 M N 0.228 119.827 119.600 -0.003 0.000 2.545 50 M HA 0.203 4.683 4.480 -0.001 0.000 0.264 50 M C 1.879 178.172 176.300 -0.012 0.000 1.155 50 M CA 0.890 56.179 55.300 -0.017 0.000 1.162 50 M CB -0.489 32.087 32.600 -0.040 0.000 1.330 50 M HN 0.144 nan 8.290 nan 0.000 0.479 51 Q N 0.361 120.160 119.800 -0.003 0.000 2.356 51 Q HA 0.352 4.691 4.340 -0.001 0.000 0.205 51 Q C 0.783 176.791 176.000 0.013 0.000 0.901 51 Q CA 0.548 56.353 55.803 0.003 0.000 0.938 51 Q CB 0.740 29.484 28.738 0.009 0.000 1.081 51 Q HN 0.562 nan 8.270 nan 0.000 0.517 52 G N 1.697 110.509 108.800 0.020 0.000 2.756 52 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.678 52 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.678 52 G C -0.868 174.054 174.900 0.036 0.000 1.349 52 G CA -0.851 44.264 45.100 0.026 0.000 0.847 52 G HN 0.194 nan 8.290 nan 0.000 0.548 53 R N -0.802 119.717 120.500 0.033 0.000 2.623 53 R HA 0.283 4.623 4.340 -0.001 0.000 0.271 53 R C 0.323 176.630 176.300 0.013 0.000 1.043 53 R CA -0.158 55.944 56.100 0.003 0.000 1.083 53 R CB 0.368 30.664 30.300 -0.008 0.000 0.974 53 R HN 0.453 nan 8.270 nan 0.000 0.436 54 F N 2.388 122.253 119.950 -0.141 0.000 2.504 54 F HA -0.022 4.504 4.527 -0.002 0.000 0.369 54 F C 1.553 177.302 175.800 -0.085 0.000 1.082 54 F CA 0.160 58.105 58.000 -0.092 0.000 1.216 54 F CB 0.952 39.897 39.000 -0.093 0.000 1.108 54 F HN 0.614 nan 8.300 nan 0.000 0.554 55 T N 1.976 116.159 114.554 -0.619 0.000 2.904 55 T HA 0.142 4.491 4.350 -0.001 0.000 0.267 55 T C 1.214 175.705 174.700 -0.348 0.000 1.059 55 T CA 0.532 62.393 62.100 -0.399 0.000 1.137 55 T CB -0.802 67.865 68.868 -0.334 0.000 0.879 55 T HN 0.642 nan 8.240 nan 0.000 0.467 56 G N 0.524 108.965 108.800 -0.599 0.000 2.616 56 G HA2 0.366 4.325 3.960 -0.001 0.000 0.268 56 G HA3 0.366 4.325 3.960 -0.001 0.000 0.268 56 G C -0.736 174.266 174.900 0.170 0.000 1.213 56 G CA -0.724 44.309 45.100 -0.112 0.000 0.926 56 G HN 0.484 nan 8.290 nan 0.000 0.523 57 E N -0.932 119.368 120.200 0.166 0.000 2.290 57 E HA 0.336 4.685 4.350 -0.001 0.000 0.277 57 E C -0.838 175.880 176.600 0.197 0.000 1.035 57 E CA -0.302 56.185 56.400 0.146 0.000 0.873 57 E CB 0.881 30.639 29.700 0.097 0.000 1.029 57 E HN 0.066 nan 8.360 nan 0.000 0.419 58 V N 5.434 125.429 119.914 0.135 0.000 2.407 58 V HA 0.268 4.388 4.120 -0.001 0.000 0.291 58 V C -0.619 175.515 176.094 0.067 0.000 1.018 58 V CA -0.679 61.676 62.300 0.092 0.000 0.842 58 V CB 1.343 33.148 31.823 -0.030 0.000 0.996 58 V HN 0.743 nan 8.190 nan 0.000 0.426 59 E N 3.858 124.117 120.200 0.100 0.000 2.272 59 E HA 0.707 5.057 4.350 -0.001 0.000 0.269 59 E C -1.403 175.262 176.600 0.108 0.000 0.877 59 E CA -0.961 55.489 56.400 0.082 0.000 0.755 59 E CB 2.312 32.054 29.700 0.070 0.000 1.192 59 E HN 0.259 nan 8.360 nan 0.000 0.422 60 V N 3.179 123.141 119.914 0.081 0.000 2.508 60 V HA 0.262 4.382 4.120 -0.001 0.000 0.281 60 V C 0.495 176.626 176.094 0.061 0.000 1.041 60 V CA -0.189 62.163 62.300 0.087 0.000 1.016 60 V CB 0.439 32.294 31.823 0.053 0.000 0.984 60 V HN 0.621 nan 8.190 nan 0.000 0.478 61 V N 1.688 121.634 119.914 0.054 0.000 3.155 61 V HA 0.652 4.772 4.120 -0.001 0.000 0.313 61 V C -0.344 175.748 176.094 -0.004 0.000 1.162 61 V CA -1.249 61.062 62.300 0.018 0.000 1.048 61 V CB 1.978 33.806 31.823 0.007 0.000 1.092 61 V HN 0.620 nan 8.190 nan 0.000 0.447 62 D N 1.480 121.871 120.400 -0.015 0.000 2.472 62 D HA 0.390 5.030 4.640 -0.001 0.000 0.248 62 D C 1.244 177.509 176.300 -0.058 0.000 1.174 62 D CA 2.052 56.035 54.000 -0.029 0.000 0.883 62 D CB 0.670 41.457 40.800 -0.022 0.000 1.149 62 D HN 1.556 nan 8.370 nan 0.000 0.488 63 G N 1.409 110.162 108.800 -0.078 0.000 2.143 63 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.249 63 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.249 63 G C 0.703 175.478 174.900 -0.208 0.000 0.981 63 G CA 0.339 45.353 45.100 -0.143 0.000 0.665 63 G HN 1.078 nan 8.290 nan 0.000 0.528 64 G N -1.103 107.615 108.800 -0.138 0.000 2.553 64 G HA2 0.636 4.596 3.960 -0.001 0.000 0.106 64 G HA3 0.636 4.596 3.960 -0.001 0.000 0.106 64 G C -0.525 174.386 174.900 0.019 0.000 1.126 64 G CA 0.117 45.127 45.100 -0.148 0.000 1.075 64 G HN 1.758 nan 8.290 nan 0.000 0.472 65 F N -1.014 118.862 119.950 -0.124 0.000 2.645 65 F HA 0.908 5.435 4.527 0.000 0.000 0.310 65 F C -0.646 175.120 175.800 -0.057 0.000 1.102 65 F CA -1.351 56.593 58.000 -0.092 0.000 0.952 65 F CB 1.956 40.883 39.000 -0.122 0.000 1.326 65 F HN 0.552 nan 8.300 nan 0.000 0.456 66 R N 1.873 122.471 120.500 0.163 0.000 2.343 66 R HA 0.758 5.097 4.340 -0.001 0.000 0.320 66 R C -2.079 174.340 176.300 0.199 0.000 0.956 66 R CA -0.725 55.436 56.100 0.102 0.000 0.836 66 R CB 1.854 32.194 30.300 0.067 0.000 1.151 66 R HN 0.747 nan 8.270 nan 0.000 0.450 67 V N 5.336 125.382 119.914 0.221 0.000 2.378 67 V HA 0.196 4.316 4.120 -0.001 0.000 0.288 67 V C -0.056 176.185 176.094 0.245 0.000 1.016 67 V CA -0.845 61.635 62.300 0.300 0.000 0.840 67 V CB 1.289 33.391 31.823 0.464 0.000 0.994 67 V HN 1.033 nan 8.190 nan 0.000 0.431 68 N N 4.206 123.040 118.700 0.223 0.000 2.699 68 N HA -0.231 4.508 4.740 -0.001 0.000 0.256 68 N C 1.115 176.685 175.510 0.100 0.000 0.993 68 N CA 0.681 53.822 53.050 0.153 0.000 0.759 68 N CB -0.739 37.846 38.487 0.163 0.000 0.906 68 N HN 1.389 nan 8.380 nan 0.000 0.541 69 G N -1.063 107.788 108.800 0.084 0.000 2.179 69 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.260 69 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.260 69 G C -0.051 174.875 174.900 0.042 0.000 0.977 69 G CA 0.752 45.884 45.100 0.053 0.000 0.641 69 G HN 0.483 nan 8.290 nan 0.000 0.533 70 K N 0.586 121.020 120.400 0.057 0.000 2.323 70 K HA 0.450 4.769 4.320 -0.001 0.000 0.259 70 K C -0.258 176.348 176.600 0.009 0.000 0.947 70 K CA -0.637 55.669 56.287 0.032 0.000 0.819 70 K CB 1.978 34.500 32.500 0.036 0.000 1.109 70 K HN 0.266 nan 8.250 nan 0.000 0.429 71 E N 2.675 122.855 120.200 -0.033 0.000 2.289 71 E HA 0.153 4.503 4.350 -0.001 0.000 0.278 71 E C -1.072 175.428 176.600 -0.167 0.000 1.032 71 E CA -0.503 55.839 56.400 -0.097 0.000 0.854 71 E CB 0.961 30.614 29.700 -0.079 0.000 1.046 71 E HN 0.193 nan 8.360 nan 0.000 0.409 72 V N 5.783 125.479 119.914 -0.362 0.000 2.357 72 V HA 0.223 4.343 4.120 -0.001 0.000 0.284 72 V C -0.113 175.658 176.094 -0.539 0.000 1.018 72 V CA -0.853 61.151 62.300 -0.493 0.000 0.841 72 V CB 1.419 32.719 31.823 -0.871 0.000 0.991 72 V HN 0.620 nan 8.190 nan 0.000 0.437 73 K N 3.137 123.350 120.400 -0.311 0.000 2.322 73 K HA 0.438 4.757 4.320 -0.001 0.000 0.283 73 K C 0.337 176.668 176.600 -0.447 0.000 1.042 73 K CA -0.019 56.063 56.287 -0.342 0.000 0.958 73 K CB 1.062 33.464 32.500 -0.164 0.000 0.984 73 K HN 0.820 nan 8.250 nan 0.000 0.473 74 S N 2.496 117.835 115.700 -0.601 0.000 2.537 74 S HA 0.707 5.176 4.470 -0.001 0.000 0.301 74 S C -0.679 173.463 174.600 -0.763 0.000 1.092 74 S CA -0.845 57.086 58.200 -0.448 0.000 1.048 74 S CB 0.666 63.763 63.200 -0.172 0.000 1.053 74 S HN 0.400 nan 8.310 nan 0.000 0.501 75 F N 0.358 120.326 119.950 0.030 0.000 2.629 75 F HA 0.627 5.154 4.527 -0.001 0.000 0.316 75 F C 0.481 176.295 175.800 0.023 0.000 1.081 75 F CA -0.876 57.132 58.000 0.013 0.000 0.954 75 F CB 2.539 41.529 39.000 -0.015 0.000 1.337 75 F HN 0.737 nan 8.300 nan 0.000 0.474 76 S N 0.011 115.833 115.700 0.203 0.000 2.327 76 S HA 0.408 4.878 4.470 -0.001 0.000 0.203 76 S C -0.967 173.684 174.600 0.084 0.000 1.326 76 S CA -0.560 57.711 58.200 0.118 0.000 1.248 76 S CB 0.239 63.482 63.200 0.073 0.000 1.199 76 S HN 0.534 nan 8.310 nan 0.000 0.422 77 E N 2.873 123.120 120.200 0.078 0.000 2.141 77 E HA 0.454 4.804 4.350 -0.001 0.000 0.259 77 E C -1.897 174.713 176.600 0.015 0.000 0.883 77 E CA -2.384 54.022 56.400 0.011 0.000 0.744 77 E CB 1.418 31.076 29.700 -0.069 0.000 1.150 77 E HN 0.195 nan 8.360 nan 0.000 0.420 78 P HA -0.066 nan 4.420 nan 0.000 0.221 78 P C -0.136 177.202 177.300 0.063 0.000 1.150 78 P CA 0.614 63.730 63.100 0.026 0.000 0.800 78 P CB 0.294 31.980 31.700 -0.024 0.000 0.787 79 D N -0.095 120.313 120.400 0.014 0.000 2.380 79 D HA 0.311 4.950 4.640 -0.001 0.000 0.230 79 D C 1.207 177.465 176.300 -0.071 0.000 1.154 79 D CA -0.347 53.662 54.000 0.015 0.000 0.859 79 D CB 0.967 41.752 40.800 -0.024 0.000 1.045 79 D HN -0.094 nan 8.370 nan 0.000 0.495 80 A N 2.964 125.732 122.820 -0.086 0.000 2.019 80 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 80 A C 2.042 179.398 177.584 -0.379 0.000 1.164 80 A CA 1.713 53.521 52.037 -0.383 0.000 0.644 80 A CB -0.451 17.956 19.000 -0.987 0.000 0.805 80 A HN 0.596 nan 8.150 nan 0.000 0.449 81 S N -0.579 114.984 115.700 -0.228 0.000 2.507 81 S HA -0.039 4.431 4.470 -0.001 0.000 0.235 81 S C 1.339 175.815 174.600 -0.207 0.000 0.988 81 S CA 1.215 59.307 58.200 -0.180 0.000 0.944 81 S CB -0.209 62.937 63.200 -0.090 0.000 0.762 81 S HN 0.625 nan 8.310 nan 0.000 0.526 82 K N 0.344 120.597 120.400 -0.245 0.000 2.358 82 K HA 0.356 4.676 4.320 -0.001 0.000 0.197 82 K C -0.221 176.137 176.600 -0.403 0.000 1.025 82 K CA -0.184 55.952 56.287 -0.251 0.000 1.104 82 K CB 0.128 32.522 32.500 -0.176 0.000 0.855 82 K HN 0.374 nan 8.250 nan 0.000 0.531 83 L N 2.853 123.702 121.223 -0.623 0.000 2.417 83 L HA 0.143 4.482 4.340 -0.001 0.000 0.268 83 L C -1.769 174.504 176.870 -0.995 0.000 1.158 83 L CA -1.724 52.465 54.840 -1.084 0.000 0.819 83 L CB 0.446 41.455 42.059 -1.749 0.000 1.112 83 L HN -0.107 nan 8.230 nan 0.000 0.458 84 P HA 0.007 nan 4.420 nan 0.000 0.220 84 P C 0.431 177.692 177.300 -0.064 0.000 1.778 84 P CA 0.062 62.905 63.100 -0.428 0.000 0.912 84 P CB -0.260 31.220 31.700 -0.367 0.000 1.861 85 W N 0.518 121.743 121.300 -0.125 0.000 2.388 85 W HA -0.047 4.612 4.660 -0.002 0.000 0.294 85 W C 2.341 178.836 176.519 -0.041 0.000 1.212 85 W CA 0.045 57.349 57.345 -0.068 0.000 1.271 85 W CB -0.235 29.205 29.460 -0.034 0.000 1.126 85 W HN 0.109 nan 8.180 nan 0.000 0.535 86 K N 0.958 121.471 120.400 0.189 0.000 2.026 86 K HA -0.236 4.083 4.320 -0.001 0.000 0.208 86 K C 1.568 178.216 176.600 0.081 0.000 1.048 86 K CA 2.135 58.484 56.287 0.103 0.000 0.929 86 K CB -0.349 32.184 32.500 0.056 0.000 0.713 86 K HN -0.063 nan 8.250 nan 0.000 0.439 87 D N 0.139 120.580 120.400 0.070 0.000 2.178 87 D HA -0.119 4.521 4.640 -0.001 0.000 0.201 87 D C 1.507 177.859 176.300 0.086 0.000 0.980 87 D CA 0.950 54.986 54.000 0.060 0.000 0.842 87 D CB 0.164 40.987 40.800 0.040 0.000 0.948 87 D HN 0.218 nan 8.370 nan 0.000 0.472 88 L N -0.528 120.776 121.223 0.135 0.000 2.592 88 L HA 0.137 4.476 4.340 -0.001 0.000 0.227 88 L C 0.515 177.434 176.870 0.081 0.000 1.127 88 L CA -0.087 54.835 54.840 0.137 0.000 0.884 88 L CB -0.255 41.943 42.059 0.232 0.000 1.065 88 L HN 0.054 nan 8.230 nan 0.000 0.457 89 N N 1.155 119.897 118.700 0.071 0.000 2.758 89 N HA -0.196 4.544 4.740 -0.001 0.000 0.248 89 N C -0.262 175.244 175.510 -0.007 0.000 1.076 89 N CA 0.252 53.321 53.050 0.031 0.000 0.696 89 N CB -0.878 37.620 38.487 0.018 0.000 0.979 89 N HN 0.059 nan 8.380 nan 0.000 0.550 90 I N 0.598 121.155 120.570 -0.021 0.000 2.598 90 I HA -0.010 4.160 4.170 -0.001 0.000 0.284 90 I C 1.502 177.546 176.117 -0.122 0.000 1.140 90 I CA 0.323 61.537 61.300 -0.143 0.000 1.420 90 I CB 0.563 38.346 38.000 -0.362 0.000 1.387 90 I HN 0.202 nan 8.210 nan 0.000 0.553 91 D N 5.138 125.462 120.400 -0.127 0.000 2.201 91 D HA 0.053 4.692 4.640 -0.001 0.000 0.209 91 D C 0.282 176.512 176.300 -0.117 0.000 0.961 91 D CA 1.269 55.211 54.000 -0.096 0.000 0.861 91 D CB 0.700 41.453 40.800 -0.078 0.000 0.997 91 D HN 0.263 nan 8.370 nan 0.000 0.486 92 V N 1.435 121.251 119.914 -0.164 0.000 2.686 92 V HA 0.251 4.370 4.120 -0.001 0.000 0.306 92 V C -0.172 175.760 176.094 -0.270 0.000 1.065 92 V CA -0.888 61.310 62.300 -0.170 0.000 0.894 92 V CB 2.786 34.541 31.823 -0.113 0.000 1.004 92 V HN -0.256 nan 8.190 nan 0.000 0.424 93 V N 5.317 125.041 119.914 -0.317 0.000 2.432 93 V HA 0.342 4.461 4.120 -0.001 0.000 0.275 93 V C -0.107 175.834 176.094 -0.254 0.000 1.043 93 V CA -0.400 61.645 62.300 -0.424 0.000 0.925 93 V CB 1.487 32.910 31.823 -0.667 0.000 0.985 93 V HN 0.654 nan 8.190 nan 0.000 0.466 94 L N 5.098 126.215 121.223 -0.177 0.000 2.282 94 L HA 0.414 4.754 4.340 -0.001 0.000 0.287 94 L C 0.240 177.094 176.870 -0.026 0.000 1.075 94 L CA -0.060 54.744 54.840 -0.060 0.000 0.839 94 L CB 0.788 42.846 42.059 -0.002 0.000 1.219 94 L HN 0.696 nan 8.230 nan 0.000 0.434 95 E N 3.648 123.842 120.200 -0.009 0.000 1.996 95 E HA 0.197 4.547 4.350 -0.001 0.000 0.280 95 E C -0.469 176.229 176.600 0.164 0.000 1.092 95 E CA 0.031 56.468 56.400 0.061 0.000 0.862 95 E CB 0.137 29.884 29.700 0.077 0.000 1.066 95 E HN 0.630 nan 8.360 nan 0.000 0.396 96 C N 3.200 122.619 119.300 0.198 0.000 3.098 96 C HA 0.149 4.608 4.460 -0.001 0.000 0.265 96 C C 1.683 176.817 174.990 0.242 0.000 1.572 96 C CA 0.274 59.417 59.018 0.208 0.000 1.788 96 C CB -1.083 26.772 27.740 0.193 0.000 2.982 96 C HN 0.827 nan 8.230 nan 0.000 0.532 97 T N -2.504 112.241 114.554 0.318 0.000 3.014 97 T HA 0.263 4.613 4.350 -0.001 0.000 0.263 97 T C 1.819 176.744 174.700 0.374 0.000 1.078 97 T CA 1.575 63.914 62.100 0.399 0.000 1.135 97 T CB -0.111 69.084 68.868 0.545 0.000 0.895 97 T HN 1.015 nan 8.240 nan 0.000 0.480 98 G N 0.586 109.527 108.800 0.235 0.000 2.176 98 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.253 98 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.253 98 G C 0.384 175.162 174.900 -0.204 0.000 0.979 98 G CA 0.222 45.318 45.100 -0.007 0.000 0.641 98 G HN 0.563 nan 8.290 nan 0.000 0.530 99 F N -0.683 119.329 119.950 0.102 0.000 2.661 99 F HA 0.498 5.024 4.527 -0.002 0.000 0.306 99 F C 0.922 176.558 175.800 -0.274 0.000 1.094 99 F CA -0.278 57.676 58.000 -0.078 0.000 1.254 99 F CB 0.626 39.545 39.000 -0.135 0.000 1.040 99 F HN 0.183 nan 8.300 nan 0.000 0.562 100 Y N -0.566 119.863 120.300 0.214 0.000 2.666 100 Y HA 0.130 4.679 4.550 -0.001 0.000 0.264 100 Y C 0.999 176.980 175.900 0.134 0.000 1.054 100 Y CA -0.810 57.398 58.100 0.180 0.000 1.121 100 Y CB 0.018 38.619 38.460 0.235 0.000 1.190 100 Y HN -0.095 nan 8.280 nan 0.000 0.587 101 T N -2.486 112.170 114.554 0.169 0.000 3.843 101 T HA 0.316 4.665 4.350 -0.001 0.000 0.227 101 T C -0.471 174.287 174.700 0.097 0.000 1.043 101 T CA -0.134 62.039 62.100 0.121 0.000 1.012 101 T CB -0.348 68.555 68.868 0.058 0.000 1.279 101 T HN 0.345 nan 8.240 nan 0.000 0.730 102 D N -0.371 120.106 120.400 0.128 0.000 2.836 102 D HA 0.271 4.911 4.640 -0.001 0.000 0.215 102 D C 0.796 177.170 176.300 0.123 0.000 1.255 102 D CA -0.716 53.345 54.000 0.102 0.000 0.822 102 D CB 1.625 42.472 40.800 0.078 0.000 1.656 102 D HN -0.016 nan 8.370 nan 0.000 0.511 103 K N 2.030 122.489 120.400 0.098 0.000 2.034 103 K HA -0.201 4.118 4.320 -0.001 0.000 0.214 103 K C 0.882 177.544 176.600 0.104 0.000 1.051 103 K CA 2.258 58.603 56.287 0.097 0.000 0.931 103 K CB -0.146 32.398 32.500 0.073 0.000 0.715 103 K HN 0.475 nan 8.250 nan 0.000 0.446 104 D N -0.024 120.430 120.400 0.090 0.000 2.149 104 D HA -0.089 4.550 4.640 -0.001 0.000 0.201 104 D C 1.751 178.118 176.300 0.111 0.000 0.972 104 D CA 0.978 55.029 54.000 0.085 0.000 0.835 104 D CB 0.002 40.839 40.800 0.063 0.000 0.966 104 D HN 0.317 nan 8.370 nan 0.000 0.476 105 K N 0.551 121.034 120.400 0.139 0.000 2.057 105 K HA 0.009 4.328 4.320 -0.001 0.000 0.206 105 K C 2.027 178.821 176.600 0.324 0.000 1.050 105 K CA 0.945 57.358 56.287 0.209 0.000 0.935 105 K CB 0.001 32.609 32.500 0.180 0.000 0.715 105 K HN -0.017 nan 8.250 nan 0.000 0.439 106 A N 0.906 123.903 122.820 0.296 0.000 2.121 106 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 106 A C 1.930 179.634 177.584 0.199 0.000 1.154 106 A CA 1.162 53.371 52.037 0.286 0.000 0.679 106 A CB -0.326 18.832 19.000 0.263 0.000 0.795 106 A HN 0.237 nan 8.150 nan 0.000 0.458 107 Q N 0.123 120.012 119.800 0.148 0.000 2.297 107 Q HA -0.072 4.267 4.340 -0.001 0.000 0.208 107 Q C 1.875 177.923 176.000 0.079 0.000 0.981 107 Q CA 1.575 57.443 55.803 0.108 0.000 0.876 107 Q CB -0.647 28.142 28.738 0.085 0.000 0.921 107 Q HN 0.605 nan 8.270 nan 0.000 0.446 108 A N -0.215 122.629 122.820 0.041 0.000 1.948 108 A HA -0.250 4.070 4.320 -0.001 0.000 0.220 108 A C 1.758 179.287 177.584 -0.092 0.000 1.177 108 A CA 1.766 53.771 52.037 -0.054 0.000 0.636 108 A CB -0.891 18.052 19.000 -0.095 0.000 0.815 108 A HN 0.568 nan 8.150 nan 0.000 0.449 109 H N -0.553 118.548 119.070 0.052 0.000 2.389 109 H HA -0.061 4.495 4.556 -0.001 0.000 0.299 109 H C 2.114 177.554 175.328 0.188 0.000 1.081 109 H CA 1.540 57.694 56.048 0.177 0.000 1.345 109 H CB -0.178 29.684 29.762 0.167 0.000 1.393 109 H HN 0.382 nan 8.280 nan 0.000 0.520 110 I N 1.124 121.825 120.570 0.218 0.000 2.252 110 I HA -0.173 3.997 4.170 -0.001 0.000 0.245 110 I C 2.110 178.290 176.117 0.104 0.000 1.102 110 I CA 0.950 62.334 61.300 0.141 0.000 1.385 110 I CB -1.028 37.032 38.000 0.100 0.000 1.064 110 I HN 0.230 nan 8.210 nan 0.000 0.414 111 E N 1.121 121.365 120.200 0.073 0.000 2.160 111 E HA -0.163 4.187 4.350 -0.001 0.000 0.195 111 E C 2.179 178.794 176.600 0.025 0.000 0.991 111 E CA 1.352 57.774 56.400 0.037 0.000 0.810 111 E CB -0.139 29.569 29.700 0.013 0.000 0.742 111 E HN 0.489 nan 8.360 nan 0.000 0.466 112 A N -0.130 122.712 122.820 0.035 0.000 2.167 112 A HA 0.181 4.500 4.320 -0.001 0.000 0.214 112 A C 1.771 179.407 177.584 0.087 0.000 1.151 112 A CA 1.083 53.112 52.037 -0.014 0.000 0.735 112 A CB -0.054 18.851 19.000 -0.158 0.000 0.802 112 A HN 0.371 nan 8.150 nan 0.000 0.467 113 G N -2.756 106.137 108.800 0.156 0.000 2.205 113 G HA2 0.221 4.180 3.960 -0.001 0.000 0.180 113 G HA3 0.221 4.180 3.960 -0.001 0.000 0.180 113 G C 0.320 175.324 174.900 0.174 0.000 1.004 113 G CA 0.019 45.209 45.100 0.151 0.000 0.670 113 G HN 1.385 nan 8.290 nan 0.000 0.496 114 A N 0.328 123.284 122.820 0.227 0.000 2.388 114 A HA 0.719 5.038 4.320 -0.001 0.000 0.257 114 A C 1.238 178.848 177.584 0.044 0.000 1.095 114 A CA 0.843 52.928 52.037 0.080 0.000 0.791 114 A CB 0.482 19.478 19.000 -0.006 0.000 1.029 114 A HN 0.306 nan 8.150 nan 0.000 0.489 115 K N 0.592 120.988 120.400 -0.006 0.000 2.076 115 K HA 0.014 4.333 4.320 -0.001 0.000 0.204 115 K C 0.173 176.772 176.600 -0.001 0.000 1.051 115 K CA 1.133 57.419 56.287 -0.001 0.000 0.949 115 K CB 0.020 32.510 32.500 -0.015 0.000 0.726 115 K HN 0.653 nan 8.250 nan 0.000 0.443 116 K N 0.258 120.644 120.400 -0.025 0.000 2.512 116 K HA 0.449 4.768 4.320 -0.001 0.000 0.263 116 K C -1.468 175.108 176.600 -0.040 0.000 0.966 116 K CA -0.757 55.520 56.287 -0.017 0.000 0.851 116 K CB 3.072 35.560 32.500 -0.021 0.000 1.395 116 K HN -0.271 nan 8.250 nan 0.000 0.440 117 V N 2.125 122.032 119.914 -0.012 0.000 2.638 117 V HA 0.420 4.539 4.120 -0.001 0.000 0.306 117 V C -1.388 174.706 176.094 0.001 0.000 1.052 117 V CA -0.925 61.356 62.300 -0.032 0.000 0.885 117 V CB 1.739 33.576 31.823 0.023 0.000 0.999 117 V HN 0.538 nan 8.190 nan 0.000 0.424 118 L N 6.186 127.401 121.223 -0.013 0.000 2.316 118 L HA 0.655 4.994 4.340 -0.001 0.000 0.280 118 L C -0.563 176.341 176.870 0.056 0.000 1.006 118 L CA 0.103 54.960 54.840 0.030 0.000 0.836 118 L CB 1.134 43.204 42.059 0.019 0.000 1.221 118 L HN 0.558 nan 8.230 nan 0.000 0.418 119 I N 3.721 124.348 120.570 0.096 0.000 2.395 119 I HA 0.201 4.370 4.170 -0.001 0.000 0.289 119 I C 1.041 177.263 176.117 0.175 0.000 1.023 119 I CA -0.111 61.269 61.300 0.133 0.000 1.350 119 I CB 1.570 39.657 38.000 0.144 0.000 1.409 119 I HN 0.810 nan 8.210 nan 0.000 0.507 120 S N 4.885 120.706 115.700 0.203 0.000 2.859 120 S HA 0.564 5.034 4.470 -0.001 0.000 0.245 120 S C 0.153 174.902 174.600 0.248 0.000 1.008 120 S CA -0.174 58.214 58.200 0.314 0.000 1.089 120 S CB -0.344 63.032 63.200 0.293 0.000 0.798 120 S HN 0.764 nan 8.310 nan 0.000 0.477 121 A N 0.726 123.659 122.820 0.188 0.000 2.586 121 A HA 0.765 5.084 4.320 -0.001 0.000 0.290 121 A C -3.310 174.332 177.584 0.096 0.000 1.086 121 A CA -1.681 50.402 52.037 0.076 0.000 0.665 121 A CB 0.108 19.124 19.000 0.026 0.000 1.279 121 A HN 0.268 nan 8.150 nan 0.000 0.423 122 P HA 0.413 nan 4.420 nan 0.000 0.266 122 P C -0.520 176.813 177.300 0.055 0.000 1.195 122 P CA 0.548 63.681 63.100 0.056 0.000 0.768 122 P CB 0.848 32.565 31.700 0.028 0.000 0.838 123 A N 1.643 124.500 122.820 0.061 0.000 2.515 123 A HA 0.676 4.996 4.320 -0.001 0.000 0.298 123 A C -0.087 177.529 177.584 0.053 0.000 1.059 123 A CA -0.441 51.635 52.037 0.064 0.000 0.698 123 A CB 0.856 19.908 19.000 0.087 0.000 1.289 123 A HN 0.519 nan 8.150 nan 0.000 0.404 124 T N -0.392 114.191 114.554 0.048 0.000 2.849 124 T HA 0.734 5.083 4.350 -0.001 0.000 0.284 124 T C 0.760 175.489 174.700 0.048 0.000 1.004 124 T CA 0.335 62.459 62.100 0.041 0.000 1.021 124 T CB 1.089 69.976 68.868 0.033 0.000 1.013 124 T HN 2.662 nan 8.240 nan 0.000 0.527 125 G N 0.544 109.369 108.800 0.041 0.000 2.655 125 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.680 125 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.680 125 G C -0.859 174.066 174.900 0.041 0.000 1.302 125 G CA -0.350 44.776 45.100 0.043 0.000 0.872 125 G HN 0.988 nan 8.290 nan 0.000 0.540 126 D N 0.638 121.062 120.400 0.040 0.000 2.508 126 D HA 0.489 5.129 4.640 -0.001 0.000 0.224 126 D C 0.367 176.692 176.300 0.042 0.000 1.171 126 D CA 0.131 54.153 54.000 0.037 0.000 1.006 126 D CB -0.564 40.256 40.800 0.033 0.000 1.073 126 D HN 0.853 nan 8.370 nan 0.000 0.513 127 L N -0.250 121.000 121.223 0.045 0.000 2.403 127 L HA 0.644 4.983 4.340 -0.001 0.000 0.253 127 L C -0.334 176.566 176.870 0.049 0.000 1.045 127 L CA -1.204 53.667 54.840 0.051 0.000 0.845 127 L CB 0.816 42.912 42.059 0.062 0.000 1.447 127 L HN -0.243 nan 8.230 nan 0.000 0.411 128 K N -0.312 120.120 120.400 0.054 0.000 2.118 128 K HA 0.720 5.040 4.320 -0.001 0.000 0.267 128 K C -0.801 175.837 176.600 0.063 0.000 0.991 128 K CA -0.499 55.820 56.287 0.053 0.000 0.916 128 K CB 1.322 33.856 32.500 0.056 0.000 1.041 128 K HN 0.720 nan 8.250 nan 0.000 0.455 129 T N 3.266 117.855 114.554 0.058 0.000 2.791 129 T HA 0.409 4.758 4.350 -0.001 0.000 0.288 129 T C -0.508 174.233 174.700 0.068 0.000 0.999 129 T CA -0.655 61.486 62.100 0.068 0.000 0.952 129 T CB 0.423 69.326 68.868 0.058 0.000 0.938 129 T HN 0.241 nan 8.240 nan 0.000 0.444 130 I N 3.840 124.463 120.570 0.088 0.000 2.406 130 I HA 0.406 4.576 4.170 -0.001 0.000 0.290 130 I C -0.257 175.919 176.117 0.099 0.000 0.999 130 I CA -1.043 60.313 61.300 0.092 0.000 1.124 130 I CB 1.662 39.737 38.000 0.126 0.000 1.289 130 I HN 0.305 nan 8.210 nan 0.000 0.441 131 V N 7.013 126.974 119.914 0.078 0.000 2.328 131 V HA 0.275 4.394 4.120 -0.001 0.000 0.278 131 V C -0.009 176.147 176.094 0.104 0.000 1.021 131 V CA -0.761 61.589 62.300 0.084 0.000 0.838 131 V CB 1.370 33.219 31.823 0.043 0.000 0.999 131 V HN 0.496 nan 8.190 nan 0.000 0.447 132 F N 6.022 125.971 119.950 -0.001 0.000 2.607 132 F HA 0.139 4.665 4.527 -0.001 0.000 0.374 132 F C 1.460 177.289 175.800 0.049 0.000 1.104 132 F CA 0.912 58.896 58.000 -0.026 0.000 1.296 132 F CB 0.205 39.110 39.000 -0.158 0.000 1.085 132 F HN 0.736 nan 8.300 nan 0.000 0.584 133 N N 2.201 120.672 118.700 -0.382 0.000 2.909 133 N HA -0.219 4.520 4.740 -0.001 0.000 0.242 133 N C 0.709 176.164 175.510 -0.091 0.000 0.975 133 N CA 1.569 54.524 53.050 -0.157 0.000 0.921 133 N CB -1.103 37.394 38.487 0.018 0.000 1.112 133 N HN 0.731 nan 8.380 nan 0.000 0.581 134 T N -0.656 113.845 114.554 -0.088 0.000 3.085 134 T HA 0.110 4.460 4.350 -0.001 0.000 0.241 134 T C 1.056 175.670 174.700 -0.144 0.000 0.988 134 T CA 0.920 62.955 62.100 -0.108 0.000 1.117 134 T CB 0.284 69.102 68.868 -0.083 0.000 0.978 134 T HN 0.616 nan 8.240 nan 0.000 0.454 135 N N 0.638 119.256 118.700 -0.137 0.000 2.286 135 N HA 0.035 4.774 4.740 -0.001 0.000 0.245 135 N C 1.228 176.639 175.510 -0.166 0.000 1.363 135 N CA -0.226 52.730 53.050 -0.157 0.000 0.822 135 N CB -0.067 38.373 38.487 -0.079 0.000 1.345 135 N HN 0.379 nan 8.380 nan 0.000 0.494 136 H N 0.224 119.137 119.070 -0.261 0.000 2.491 136 H HA -0.012 4.543 4.556 -0.001 0.000 0.290 136 H C 0.734 175.953 175.328 -0.182 0.000 1.050 136 H CA 0.785 56.677 56.048 -0.261 0.000 1.309 136 H CB 0.067 29.505 29.762 -0.540 0.000 1.392 136 H HN 0.343 nan 8.280 nan 0.000 0.554 137 Q N 0.780 120.210 119.800 -0.616 0.000 2.437 137 Q HA -0.074 4.265 4.340 -0.001 0.000 0.210 137 Q C 1.490 177.450 176.000 -0.066 0.000 0.972 137 Q CA 0.473 56.099 55.803 -0.296 0.000 0.903 137 Q CB 0.101 28.633 28.738 -0.343 0.000 0.967 137 Q HN 0.649 nan 8.270 nan 0.000 0.486 138 E N 0.453 120.620 120.200 -0.054 0.000 2.347 138 E HA 0.011 4.360 4.350 -0.001 0.000 0.196 138 E C 0.576 177.209 176.600 0.055 0.000 1.008 138 E CA 0.186 56.586 56.400 -0.001 0.000 0.852 138 E CB 0.084 29.780 29.700 -0.008 0.000 0.783 138 E HN 0.367 nan 8.360 nan 0.000 0.505 139 L N 1.934 123.231 121.223 0.122 0.000 2.380 139 L HA 0.017 4.357 4.340 -0.001 0.000 0.273 139 L C 0.949 177.895 176.870 0.127 0.000 1.138 139 L CA -0.087 54.846 54.840 0.154 0.000 0.832 139 L CB 0.512 42.725 42.059 0.257 0.000 1.124 139 L HN -0.028 nan 8.230 nan 0.000 0.454 140 D N -0.557 119.882 120.400 0.065 0.000 2.500 140 D HA 0.179 4.818 4.640 -0.001 0.000 0.218 140 D C 1.101 177.397 176.300 -0.007 0.000 1.140 140 D CA 0.476 54.492 54.000 0.028 0.000 0.830 140 D CB 0.960 41.773 40.800 0.022 0.000 1.055 140 D HN 0.667 nan 8.370 nan 0.000 0.512 141 G N 0.294 109.091 108.800 -0.005 0.000 2.201 141 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.212 141 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.212 141 G C 1.213 176.107 174.900 -0.010 0.000 0.994 141 G CA 0.596 45.680 45.100 -0.027 0.000 0.644 141 G HN 0.699 nan 8.290 nan 0.000 0.508 142 S N -0.013 115.689 115.700 0.003 0.000 2.503 142 S HA 0.319 4.789 4.470 -0.001 0.000 0.217 142 S C 0.675 175.284 174.600 0.016 0.000 0.999 142 S CA 0.910 59.114 58.200 0.007 0.000 0.914 142 S CB 0.295 63.501 63.200 0.009 0.000 0.782 142 S HN 0.481 nan 8.310 nan 0.000 0.520 143 E N 2.344 122.558 120.200 0.023 0.000 2.442 143 E HA 0.174 4.523 4.350 -0.001 0.000 0.262 143 E C 1.289 177.907 176.600 0.030 0.000 1.004 143 E CA 0.747 57.166 56.400 0.032 0.000 0.928 143 E CB 0.647 30.373 29.700 0.044 0.000 0.937 143 E HN 0.530 nan 8.360 nan 0.000 0.446 144 T N -1.487 113.087 114.554 0.035 0.000 3.033 144 T HA 0.154 4.504 4.350 -0.001 0.000 0.248 144 T C 0.598 175.325 174.700 0.045 0.000 1.040 144 T CA -0.138 61.983 62.100 0.036 0.000 1.133 144 T CB 0.358 69.251 68.868 0.041 0.000 0.895 144 T HN 0.158 nan 8.240 nan 0.000 0.465 145 V N 1.905 121.851 119.914 0.054 0.000 2.588 145 V HA 0.715 4.834 4.120 -0.001 0.000 0.304 145 V C -0.914 175.220 176.094 0.067 0.000 1.042 145 V CA -0.893 61.446 62.300 0.066 0.000 0.877 145 V CB 2.044 33.917 31.823 0.083 0.000 0.996 145 V HN 0.268 nan 8.190 nan 0.000 0.425 146 V N 2.564 122.520 119.914 0.070 0.000 2.841 146 V HA 0.605 4.725 4.120 -0.001 0.000 0.310 146 V C -0.142 176.006 176.094 0.089 0.000 1.090 146 V CA -0.539 61.808 62.300 0.077 0.000 0.930 146 V CB 2.386 34.256 31.823 0.078 0.000 1.014 146 V HN 0.867 nan 8.190 nan 0.000 0.425 147 S N 1.965 117.722 115.700 0.095 0.000 2.489 147 S HA 0.552 5.021 4.470 -0.001 0.000 0.291 147 S C 0.997 175.672 174.600 0.125 0.000 1.151 147 S CA 0.193 58.461 58.200 0.112 0.000 1.082 147 S CB 1.404 64.666 63.200 0.104 0.000 1.019 147 S HN 1.141 nan 8.310 nan 0.000 0.492 148 G N 2.646 111.542 108.800 0.160 0.000 3.262 148 G HA2 0.494 4.453 3.960 -0.001 0.000 0.228 148 G HA3 0.494 4.453 3.960 -0.001 0.000 0.228 148 G C 0.795 175.850 174.900 0.258 0.000 1.197 148 G CA 0.383 45.579 45.100 0.161 0.000 0.819 148 G HN 1.588 nan 8.290 nan 0.000 0.531 149 A N -0.424 122.534 122.820 0.229 0.000 6.088 149 A HA 0.066 4.386 4.320 -0.001 0.000 0.261 149 A C 0.876 178.622 177.584 0.270 0.000 2.138 149 A CA 0.813 52.978 52.037 0.213 0.000 0.708 149 A CB -1.625 17.477 19.000 0.170 0.000 1.068 149 A HN 1.941 nan 8.150 nan 0.000 0.364 150 S N -1.548 114.253 115.700 0.167 0.000 2.704 150 S HA 0.540 5.010 4.470 -0.001 0.000 0.305 150 S C 1.452 176.093 174.600 0.069 0.000 1.107 150 S CA 0.166 58.360 58.200 -0.010 0.000 0.993 150 S CB 0.943 64.132 63.200 -0.020 0.000 1.110 150 S HN 2.401 nan 8.310 nan 0.000 0.534 151 C N 0.178 119.419 119.300 -0.098 0.000 2.413 151 C HA -0.064 4.396 4.460 -0.001 0.000 0.276 151 C C 2.533 177.541 174.990 0.029 0.000 1.236 151 C CA 1.451 60.593 59.018 0.206 0.000 1.735 151 C CB -2.347 25.607 27.740 0.356 0.000 2.031 151 C HN 0.905 nan 8.230 nan 0.000 0.474 152 T N 1.304 115.869 114.554 0.018 0.000 2.746 152 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 152 T C 1.856 176.437 174.700 -0.198 0.000 1.039 152 T CA 2.383 64.362 62.100 -0.202 0.000 1.142 152 T CB -0.794 68.106 68.868 0.054 0.000 0.866 152 T HN 0.717 nan 8.240 nan 0.000 0.444 153 T N 2.586 117.105 114.554 -0.059 0.000 2.720 153 T HA -0.112 4.237 4.350 -0.001 0.000 0.268 153 T C 1.988 176.665 174.700 -0.038 0.000 1.037 153 T CA 0.925 63.006 62.100 -0.032 0.000 1.144 153 T CB -0.388 68.493 68.868 0.022 0.000 0.864 153 T HN 0.390 nan 8.240 nan 0.000 0.444 154 N N 1.216 119.923 118.700 0.011 0.000 2.223 154 N HA -0.106 4.633 4.740 -0.001 0.000 0.185 154 N C 2.238 177.715 175.510 -0.054 0.000 1.016 154 N CA 1.628 54.697 53.050 0.031 0.000 0.863 154 N CB -0.201 38.379 38.487 0.154 0.000 0.983 154 N HN 0.542 nan 8.380 nan 0.000 0.429 155 S N 0.420 115.981 115.700 -0.232 0.000 2.414 155 S HA -0.043 4.426 4.470 -0.001 0.000 0.227 155 S C 1.925 176.434 174.600 -0.152 0.000 1.022 155 S CA 0.334 58.372 58.200 -0.271 0.000 0.958 155 S CB -0.177 62.514 63.200 -0.847 0.000 0.797 155 S HN 0.180 nan 8.310 nan 0.000 0.493 156 L N 1.664 122.791 121.223 -0.160 0.000 2.168 156 L HA 0.481 4.821 4.340 -0.001 0.000 0.203 156 L C 2.638 179.441 176.870 -0.112 0.000 1.078 156 L CA 1.360 56.138 54.840 -0.104 0.000 0.780 156 L CB -1.228 40.781 42.059 -0.085 0.000 0.939 156 L HN 0.292 nan 8.230 nan 0.000 0.451 157 A N 1.107 123.858 122.820 -0.116 0.000 1.883 157 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 157 A C -0.081 177.379 177.584 -0.205 0.000 1.186 157 A CA 2.058 54.022 52.037 -0.121 0.000 0.624 157 A CB -2.210 16.740 19.000 -0.083 0.000 0.822 157 A HN 0.498 nan 8.150 nan 0.000 0.444 158 P HA -0.070 nan 4.420 nan 0.000 0.218 158 P C 1.591 178.490 177.300 -0.669 0.000 1.149 158 P CA 1.365 64.093 63.100 -0.620 0.000 0.817 158 P CB -0.226 30.821 31.700 -1.090 0.000 0.785 159 V N 1.142 120.767 119.914 -0.482 0.000 2.270 159 V HA -0.192 3.927 4.120 -0.001 0.000 0.245 159 V C 2.867 178.918 176.094 -0.072 0.000 1.043 159 V CA 2.261 64.472 62.300 -0.148 0.000 1.014 159 V CB -1.805 30.065 31.823 0.078 0.000 0.645 159 V HN 0.088 nan 8.190 nan 0.000 0.447 160 A N -0.027 122.748 122.820 -0.075 0.000 1.940 160 A HA -0.289 4.030 4.320 -0.001 0.000 0.219 160 A C 2.333 179.894 177.584 -0.037 0.000 1.176 160 A CA 2.336 54.349 52.037 -0.040 0.000 0.631 160 A CB -0.515 18.460 19.000 -0.042 0.000 0.814 160 A HN 0.564 nan 8.150 nan 0.000 0.446 161 K N -0.335 120.019 120.400 -0.077 0.000 2.026 161 K HA -0.096 4.223 4.320 -0.001 0.000 0.208 161 K C 1.793 178.376 176.600 -0.028 0.000 1.048 161 K CA 1.671 57.920 56.287 -0.063 0.000 0.929 161 K CB -0.308 32.132 32.500 -0.099 0.000 0.713 161 K HN 0.198 nan 8.250 nan 0.000 0.439 162 V N 1.819 121.716 119.914 -0.028 0.000 2.295 162 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 162 V C 2.347 178.525 176.094 0.142 0.000 1.049 162 V CA 1.706 64.031 62.300 0.041 0.000 1.024 162 V CB -0.388 31.470 31.823 0.059 0.000 0.648 162 V HN 0.335 nan 8.190 nan 0.000 0.447 163 L N 0.132 121.437 121.223 0.137 0.000 2.046 163 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 163 L C 2.414 179.413 176.870 0.215 0.000 1.077 163 L CA 2.122 57.090 54.840 0.214 0.000 0.747 163 L CB -0.668 41.432 42.059 0.068 0.000 0.896 163 L HN 0.432 nan 8.230 nan 0.000 0.432 164 N N -0.187 118.572 118.700 0.099 0.000 2.135 164 N HA -0.180 4.559 4.740 -0.001 0.000 0.186 164 N C 1.508 177.043 175.510 0.042 0.000 1.027 164 N CA 1.360 54.449 53.050 0.064 0.000 0.849 164 N CB 0.024 38.525 38.487 0.022 0.000 1.002 164 N HN 0.135 nan 8.380 nan 0.000 0.425 165 D N 0.022 120.431 120.400 0.016 0.000 2.117 165 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 165 D C 0.800 177.056 176.300 -0.074 0.000 0.987 165 D CA 1.087 55.071 54.000 -0.027 0.000 0.829 165 D CB -0.214 40.564 40.800 -0.036 0.000 0.961 165 D HN 0.379 nan 8.370 nan 0.000 0.460 166 D N -1.688 118.651 120.400 -0.101 0.000 2.366 166 D HA 0.073 4.712 4.640 -0.001 0.000 0.205 166 D C 1.082 176.994 176.300 -0.647 0.000 1.022 166 D CA 0.262 54.029 54.000 -0.388 0.000 0.868 166 D CB 0.234 40.724 40.800 -0.518 0.000 0.953 166 D HN 0.259 nan 8.370 nan 0.000 0.514 167 F N -0.331 119.610 119.950 -0.015 0.000 2.834 167 F HA 0.323 4.850 4.527 -0.001 0.000 0.332 167 F C 0.936 176.732 175.800 -0.008 0.000 1.056 167 F CA 0.003 57.998 58.000 -0.009 0.000 1.178 167 F CB 0.895 39.893 39.000 -0.003 0.000 1.037 167 F HN -0.141 nan 8.300 nan 0.000 0.580 168 G N 2.698 111.582 108.800 0.140 0.000 3.316 168 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.445 168 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.445 168 G C -0.983 173.966 174.900 0.082 0.000 1.002 168 G CA -0.770 44.377 45.100 0.080 0.000 0.818 168 G HN 0.193 nan 8.290 nan 0.000 0.404 169 L N 4.085 125.344 121.223 0.059 0.000 2.313 169 L HA 0.570 4.910 4.340 -0.001 0.000 0.282 169 L C 1.262 178.148 176.870 0.026 0.000 1.092 169 L CA 0.165 55.030 54.840 0.041 0.000 0.831 169 L CB 1.413 43.489 42.059 0.029 0.000 1.159 169 L HN 0.410 nan 8.230 nan 0.000 0.442 170 V N 4.066 123.993 119.914 0.022 0.000 2.341 170 V HA 0.130 4.249 4.120 -0.001 0.000 0.240 170 V C 0.567 176.666 176.094 0.008 0.000 1.035 170 V CA 1.315 63.623 62.300 0.014 0.000 1.033 170 V CB -0.500 31.331 31.823 0.014 0.000 0.678 170 V HN 0.955 nan 8.190 nan 0.000 0.464 171 E N -1.351 118.852 120.200 0.006 0.000 2.409 171 E HA 0.579 4.928 4.350 -0.001 0.000 0.280 171 E C -0.722 175.877 176.600 -0.002 0.000 1.079 171 E CA -0.437 55.964 56.400 0.001 0.000 0.840 171 E CB 1.698 31.398 29.700 0.000 0.000 1.309 171 E HN 0.253 nan 8.360 nan 0.000 0.447 172 G N 0.503 109.301 108.800 -0.004 0.000 2.673 172 G HA2 0.557 4.516 3.960 -0.001 0.000 0.292 172 G HA3 0.557 4.516 3.960 -0.001 0.000 0.292 172 G C -1.666 173.230 174.900 -0.007 0.000 1.450 172 G CA -0.886 44.210 45.100 -0.006 0.000 0.837 172 G HN 0.365 nan 8.290 nan 0.000 0.505 173 L N 0.954 122.172 121.223 -0.008 0.000 2.370 173 L HA 0.722 5.062 4.340 -0.001 0.000 0.266 173 L C -0.152 176.713 176.870 -0.010 0.000 1.002 173 L CA -0.834 54.001 54.840 -0.008 0.000 0.818 173 L CB 2.498 44.552 42.059 -0.008 0.000 1.325 173 L HN 0.519 nan 8.230 nan 0.000 0.418 174 M N 1.500 121.096 119.600 -0.007 0.000 2.465 174 M HA 0.560 5.039 4.480 -0.001 0.000 0.316 174 M C -1.450 174.849 176.300 -0.002 0.000 1.121 174 M CA -0.133 55.163 55.300 -0.006 0.000 0.934 174 M CB 2.340 34.938 32.600 -0.004 0.000 1.692 174 M HN 0.538 nan 8.290 nan 0.000 0.444 175 T N 2.022 116.574 114.554 -0.002 0.000 2.879 175 T HA 0.333 4.682 4.350 -0.001 0.000 0.290 175 T C -0.842 173.872 174.700 0.023 0.000 0.993 175 T CA -0.387 61.718 62.100 0.008 0.000 0.975 175 T CB 1.592 70.458 68.868 -0.003 0.000 0.981 175 T HN 0.694 nan 8.240 nan 0.000 0.439 176 T N 3.417 118.009 114.554 0.064 0.000 2.749 176 T HA 0.553 4.902 4.350 -0.001 0.000 0.287 176 T C -0.225 174.541 174.700 0.110 0.000 0.970 176 T CA -0.632 61.541 62.100 0.122 0.000 0.980 176 T CB -0.252 68.769 68.868 0.255 0.000 0.924 176 T HN 0.356 nan 8.240 nan 0.000 0.456 177 I N 6.740 127.343 120.570 0.055 0.000 2.308 177 I HA 0.293 4.462 4.170 -0.001 0.000 0.293 177 I C 0.587 176.734 176.117 0.050 0.000 1.078 177 I CA -0.277 61.049 61.300 0.043 0.000 1.292 177 I CB 0.234 38.228 38.000 -0.009 0.000 1.423 177 I HN 0.552 nan 8.210 nan 0.000 0.493 178 H N 5.581 124.649 119.070 -0.002 0.000 2.495 178 H HA 0.660 5.215 4.556 -0.001 0.000 0.348 178 H C -0.407 174.908 175.328 -0.020 0.000 1.113 178 H CA -0.885 55.146 56.048 -0.029 0.000 1.195 178 H CB 1.946 31.718 29.762 0.017 0.000 1.521 178 H HN 0.659 nan 8.280 nan 0.000 0.509 179 A N 4.132 126.902 122.820 -0.082 0.000 2.507 179 A HA 0.083 4.402 4.320 -0.001 0.000 0.235 179 A C -0.455 177.237 177.584 0.180 0.000 1.070 179 A CA -0.077 51.947 52.037 -0.021 0.000 0.768 179 A CB -0.512 18.362 19.000 -0.211 0.000 1.011 179 A HN 0.664 nan 8.150 nan 0.000 0.502 180 Y N 0.656 121.021 120.300 0.107 0.000 2.397 180 Y HA 0.538 5.086 4.550 -0.003 0.000 0.335 180 Y C 0.630 176.583 175.900 0.088 0.000 1.213 180 Y CA -0.267 57.887 58.100 0.089 0.000 1.391 180 Y CB 0.163 38.654 38.460 0.050 0.000 1.293 180 Y HN 0.759 nan 8.280 nan 0.000 0.557 181 T N -1.181 113.512 114.554 0.232 0.000 2.858 181 T HA 0.522 4.871 4.350 -0.001 0.000 0.285 181 T C 1.031 175.834 174.700 0.172 0.000 1.052 181 T CA -0.583 61.600 62.100 0.138 0.000 1.009 181 T CB 1.170 70.087 68.868 0.083 0.000 1.241 181 T HN 0.869 nan 8.240 nan 0.000 0.542 182 G N 0.288 109.160 108.800 0.120 0.000 2.559 182 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.216 182 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.216 182 G C 0.894 175.861 174.900 0.112 0.000 1.126 182 G CA 0.710 45.881 45.100 0.118 0.000 0.778 182 G HN 0.919 nan 8.290 nan 0.000 0.543 183 D N -0.345 120.119 120.400 0.106 0.000 2.328 183 D HA 0.022 4.661 4.640 -0.001 0.000 0.226 183 D C 0.690 177.127 176.300 0.229 0.000 1.066 183 D CA 0.062 54.142 54.000 0.134 0.000 0.861 183 D CB 0.000 40.853 40.800 0.087 0.000 0.912 183 D HN 0.306 nan 8.370 nan 0.000 0.521 184 Q N -0.086 119.816 119.800 0.169 0.000 2.348 184 Q HA 0.363 4.702 4.340 -0.001 0.000 0.271 184 Q C -0.617 175.459 176.000 0.126 0.000 1.067 184 Q CA -0.967 54.925 55.803 0.148 0.000 0.839 184 Q CB 1.520 30.319 28.738 0.102 0.000 1.354 184 Q HN -0.042 nan 8.270 nan 0.000 0.447 185 N N 0.253 119.020 118.700 0.112 0.000 2.530 185 N HA 0.118 4.857 4.740 -0.001 0.000 0.277 185 N C 0.428 175.942 175.510 0.007 0.000 1.168 185 N CA 0.108 53.199 53.050 0.069 0.000 0.979 185 N CB 1.214 39.748 38.487 0.079 0.000 1.141 185 N HN 0.533 nan 8.380 nan 0.000 0.459 186 T N 0.391 114.946 114.554 0.001 0.000 2.777 186 T HA -0.038 4.311 4.350 -0.001 0.000 0.266 186 T C 0.588 175.263 174.700 -0.042 0.000 1.040 186 T CA 1.185 63.266 62.100 -0.031 0.000 1.141 186 T CB 0.104 68.967 68.868 -0.008 0.000 0.868 186 T HN 0.394 nan 8.240 nan 0.000 0.444 187 Q N 1.044 120.833 119.800 -0.018 0.000 2.399 187 Q HA 0.310 4.649 4.340 -0.001 0.000 0.276 187 Q C -1.243 174.754 176.000 -0.005 0.000 1.098 187 Q CA -0.729 55.064 55.803 -0.018 0.000 0.827 187 Q CB 1.222 29.953 28.738 -0.011 0.000 1.386 187 Q HN 0.193 nan 8.270 nan 0.000 0.443 188 D N 1.319 121.715 120.400 -0.007 0.000 2.581 188 D HA 0.280 4.920 4.640 -0.001 0.000 0.238 188 D C -0.610 175.697 176.300 0.012 0.000 1.145 188 D CA 0.811 54.812 54.000 0.002 0.000 0.866 188 D CB 0.283 41.081 40.800 -0.002 0.000 1.151 188 D HN 0.561 nan 8.370 nan 0.000 0.500 189 A N 3.587 126.423 122.820 0.026 0.000 2.608 189 A HA 0.575 4.895 4.320 -0.001 0.000 0.292 189 A C -2.832 174.782 177.584 0.049 0.000 1.066 189 A CA -1.402 50.653 52.037 0.030 0.000 0.676 189 A CB 1.097 20.113 19.000 0.026 0.000 1.277 189 A HN 0.238 nan 8.150 nan 0.000 0.413 190 P HA 0.060 nan 4.420 nan 0.000 0.264 190 P C -0.766 176.581 177.300 0.078 0.000 1.183 190 P CA 0.583 63.715 63.100 0.053 0.000 0.763 190 P CB 0.112 31.829 31.700 0.029 0.000 0.807 191 H N 3.505 122.579 119.070 0.006 0.000 2.489 191 H HA 0.196 4.751 4.556 -0.001 0.000 0.322 191 H C 1.317 176.653 175.328 0.012 0.000 1.091 191 H CA -0.484 55.569 56.048 0.008 0.000 1.291 191 H CB 0.932 30.695 29.762 0.002 0.000 1.436 191 H HN 0.374 nan 8.280 nan 0.000 0.480 192 R N 3.117 123.385 120.500 -0.387 0.000 2.117 192 R HA -0.130 4.209 4.340 -0.001 0.000 0.243 192 R C 1.059 177.321 176.300 -0.062 0.000 1.143 192 R CA 1.612 57.595 56.100 -0.196 0.000 0.968 192 R CB 0.237 30.411 30.300 -0.209 0.000 0.863 192 R HN 0.560 nan 8.270 nan 0.000 0.444 193 K N -1.364 119.052 120.400 0.026 0.000 2.404 193 K HA 0.110 4.429 4.320 -0.001 0.000 0.194 193 K C 0.582 177.291 176.600 0.181 0.000 1.023 193 K CA 0.523 56.903 56.287 0.155 0.000 1.094 193 K CB 0.942 33.559 32.500 0.195 0.000 0.841 193 K HN 0.440 nan 8.250 nan 0.000 0.523 194 G N 2.296 111.221 108.800 0.208 0.000 2.148 194 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.254 194 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.254 194 G C -0.321 174.623 174.900 0.072 0.000 0.981 194 G CA 0.195 45.365 45.100 0.116 0.000 0.670 194 G HN 0.402 nan 8.290 nan 0.000 0.528 195 D N 0.497 120.928 120.400 0.052 0.000 2.338 195 D HA 0.262 4.901 4.640 -0.001 0.000 0.255 195 D C 1.542 177.762 176.300 -0.134 0.000 1.237 195 D CA -0.188 53.736 54.000 -0.128 0.000 0.883 195 D CB 0.420 41.014 40.800 -0.344 0.000 1.087 195 D HN 0.376 nan 8.370 nan 0.000 0.485 196 K N 2.596 122.956 120.400 -0.067 0.000 2.362 196 K HA -0.069 4.250 4.320 -0.001 0.000 0.200 196 K C 1.694 178.256 176.600 -0.063 0.000 1.046 196 K CA 0.678 56.940 56.287 -0.043 0.000 0.952 196 K CB 0.567 33.053 32.500 -0.023 0.000 0.753 196 K HN 0.304 nan 8.250 nan 0.000 0.466 197 R N 0.096 120.537 120.500 -0.099 0.000 2.105 197 R HA 0.113 4.452 4.340 -0.001 0.000 0.214 197 R C 1.998 178.223 176.300 -0.124 0.000 1.091 197 R CA 0.452 56.498 56.100 -0.091 0.000 1.007 197 R CB 0.132 30.387 30.300 -0.075 0.000 0.912 197 R HN 0.007 nan 8.270 nan 0.000 0.450 198 R N 0.430 120.786 120.500 -0.239 0.000 2.285 198 R HA 0.035 4.374 4.340 -0.001 0.000 0.213 198 R C 1.851 178.047 176.300 -0.173 0.000 1.068 198 R CA 0.791 56.711 56.100 -0.299 0.000 1.004 198 R CB -0.027 29.920 30.300 -0.588 0.000 0.873 198 R HN 0.169 nan 8.270 nan 0.000 0.467 199 A N 1.165 123.916 122.820 -0.116 0.000 2.067 199 A HA -0.046 4.274 4.320 -0.001 0.000 0.219 199 A C 0.801 178.401 177.584 0.028 0.000 1.158 199 A CA 0.691 52.760 52.037 0.052 0.000 0.661 199 A CB 0.023 19.054 19.000 0.051 0.000 0.801 199 A HN 0.022 nan 8.150 nan 0.000 0.452 200 R N -0.351 120.142 120.500 -0.012 0.000 2.560 200 R HA 0.487 4.826 4.340 -0.001 0.000 0.270 200 R C 0.273 176.555 176.300 -0.029 0.000 1.074 200 R CA 0.118 56.207 56.100 -0.018 0.000 1.140 200 R CB -0.096 30.187 30.300 -0.028 0.000 1.073 200 R HN 0.212 nan 8.270 nan 0.000 0.527 201 A N 1.687 124.483 122.820 -0.040 0.000 2.550 201 A HA 0.166 4.486 4.320 -0.001 0.000 0.263 201 A C 1.422 178.935 177.584 -0.118 0.000 1.065 201 A CA 0.752 52.746 52.037 -0.071 0.000 0.786 201 A CB -0.217 18.744 19.000 -0.064 0.000 0.985 201 A HN 0.839 nan 8.150 nan 0.000 0.518 202 A N 3.294 126.005 122.820 -0.182 0.000 1.902 202 A HA 0.140 4.460 4.320 -0.001 0.000 0.217 202 A C 2.069 179.383 177.584 -0.450 0.000 1.181 202 A CA 1.943 53.807 52.037 -0.287 0.000 0.623 202 A CB -0.445 18.336 19.000 -0.364 0.000 0.818 202 A HN 1.782 nan 8.150 nan 0.000 0.443 203 A N -1.130 121.372 122.820 -0.530 0.000 2.337 203 A HA 0.295 4.614 4.320 -0.001 0.000 0.227 203 A C 0.956 178.445 177.584 -0.158 0.000 1.259 203 A CA 0.368 52.140 52.037 -0.442 0.000 0.870 203 A CB 0.033 18.772 19.000 -0.435 0.000 0.927 203 A HN 0.341 nan 8.150 nan 0.000 0.497 204 E N -0.320 119.807 120.200 -0.122 0.000 2.676 204 E HA 0.161 4.510 4.350 -0.001 0.000 0.222 204 E C -0.985 175.592 176.600 -0.037 0.000 0.968 204 E CA 0.003 56.366 56.400 -0.060 0.000 1.090 204 E CB 0.101 29.768 29.700 -0.055 0.000 1.066 204 E HN 0.667 nan 8.360 nan 0.000 0.496 205 N N 0.186 118.864 118.700 -0.036 0.000 2.277 205 N HA 0.409 5.148 4.740 -0.001 0.000 0.286 205 N C -0.934 174.579 175.510 0.004 0.000 1.140 205 N CA -0.575 52.465 53.050 -0.017 0.000 0.799 205 N CB 2.299 40.770 38.487 -0.025 0.000 1.596 205 N HN -0.141 nan 8.380 nan 0.000 0.473 206 I N 2.186 122.761 120.570 0.008 0.000 2.379 206 I HA 0.279 4.449 4.170 -0.001 0.000 0.290 206 I C -0.458 175.663 176.117 0.007 0.000 1.063 206 I CA 0.048 61.358 61.300 0.017 0.000 1.351 206 I CB 0.233 38.242 38.000 0.015 0.000 1.410 206 I HN 0.326 nan 8.210 nan 0.000 0.505 207 I N 8.828 129.405 120.570 0.012 0.000 2.420 207 I HA 0.315 4.484 4.170 -0.001 0.000 0.282 207 I C -2.401 173.713 176.117 -0.005 0.000 1.019 207 I CA -2.073 59.225 61.300 -0.003 0.000 1.130 207 I CB 1.527 39.522 38.000 -0.009 0.000 1.262 207 I HN 0.231 nan 8.210 nan 0.000 0.454 208 P HA 0.150 nan 4.420 nan 0.000 0.268 208 P C -0.827 176.457 177.300 -0.028 0.000 1.205 208 P CA -0.027 63.065 63.100 -0.014 0.000 0.771 208 P CB 0.602 32.293 31.700 -0.014 0.000 0.858 209 N N -0.314 118.369 118.700 -0.029 0.000 2.710 209 N HA 0.203 4.942 4.740 -0.001 0.000 0.257 209 N C -0.980 174.508 175.510 -0.038 0.000 1.327 209 N CA -0.449 52.574 53.050 -0.045 0.000 0.861 209 N CB 1.684 40.133 38.487 -0.064 0.000 1.532 209 N HN 0.385 nan 8.380 nan 0.000 0.499 210 S N -0.022 115.652 115.700 -0.043 0.000 2.603 210 S HA 0.462 4.931 4.470 -0.001 0.000 0.268 210 S C 0.032 174.609 174.600 -0.038 0.000 1.317 210 S CA -0.066 58.113 58.200 -0.034 0.000 1.012 210 S CB 1.694 64.876 63.200 -0.032 0.000 0.926 210 S HN 0.521 nan 8.310 nan 0.000 0.539 211 T N -0.287 114.252 114.554 -0.026 0.000 2.923 211 T HA 0.593 4.942 4.350 -0.001 0.000 0.311 211 T C 0.710 175.401 174.700 -0.014 0.000 1.183 211 T CA -0.121 61.964 62.100 -0.024 0.000 1.020 211 T CB 1.115 69.975 68.868 -0.013 0.000 1.165 211 T HN 0.882 nan 8.240 nan 0.000 0.482 212 G N 1.025 109.817 108.800 -0.013 0.000 3.088 212 G HA2 0.387 4.346 3.960 -0.001 0.000 0.217 212 G HA3 0.387 4.346 3.960 -0.001 0.000 0.217 212 G C 1.546 176.444 174.900 -0.003 0.000 1.159 212 G CA 0.734 45.830 45.100 -0.007 0.000 0.760 212 G HN 0.964 nan 8.290 nan 0.000 0.550 213 A N 1.373 124.191 122.820 -0.003 0.000 1.892 213 A HA 0.146 4.465 4.320 -0.001 0.000 0.218 213 A C 2.724 180.302 177.584 -0.009 0.000 1.188 213 A CA 2.447 54.481 52.037 -0.005 0.000 0.631 213 A CB -0.670 18.325 19.000 -0.009 0.000 0.822 213 A HN 0.673 nan 8.150 nan 0.000 0.447 214 A N -0.673 122.143 122.820 -0.008 0.000 1.874 214 A HA -0.035 4.284 4.320 -0.001 0.000 0.214 214 A C 2.148 179.728 177.584 -0.006 0.000 1.189 214 A CA 1.658 53.690 52.037 -0.009 0.000 0.615 214 A CB -0.430 18.566 19.000 -0.007 0.000 0.830 214 A HN 0.506 nan 8.150 nan 0.000 0.443 215 K N 0.003 120.400 120.400 -0.005 0.000 2.097 215 K HA -0.057 4.262 4.320 -0.001 0.000 0.206 215 K C 1.274 177.873 176.600 -0.002 0.000 1.049 215 K CA 1.387 57.672 56.287 -0.003 0.000 0.933 215 K CB -0.215 32.283 32.500 -0.003 0.000 0.717 215 K HN 0.346 nan 8.250 nan 0.000 0.442 216 A N 0.849 123.669 122.820 -0.001 0.000 2.545 216 A HA 0.168 4.487 4.320 -0.001 0.000 0.277 216 A C 1.209 178.795 177.584 0.002 0.000 1.301 216 A CA -0.351 51.688 52.037 0.003 0.000 0.935 216 A CB -0.143 18.861 19.000 0.007 0.000 1.093 216 A HN 0.334 nan 8.150 nan 0.000 0.519 217 I N 0.232 120.800 120.570 -0.003 0.000 2.454 217 I HA -0.127 4.042 4.170 -0.001 0.000 0.254 217 I C 2.176 178.288 176.117 -0.007 0.000 1.156 217 I CA 1.555 62.850 61.300 -0.008 0.000 1.433 217 I CB -0.231 37.760 38.000 -0.015 0.000 1.082 217 I HN 0.304 nan 8.210 nan 0.000 0.432 218 G N -0.080 108.718 108.800 -0.005 0.000 2.470 218 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.220 218 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.220 218 G C 1.733 176.632 174.900 -0.002 0.000 1.121 218 G CA 0.574 45.672 45.100 -0.005 0.000 0.766 218 G HN 0.395 nan 8.290 nan 0.000 0.553 219 K N -0.347 120.056 120.400 0.004 0.000 2.283 219 K HA 0.057 4.376 4.320 -0.001 0.000 0.202 219 K C 2.163 178.767 176.600 0.007 0.000 1.048 219 K CA 0.762 57.054 56.287 0.009 0.000 0.948 219 K CB 0.138 32.649 32.500 0.018 0.000 0.742 219 K HN 0.305 nan 8.250 nan 0.000 0.458 220 V N 0.530 120.444 119.914 -0.000 0.000 2.908 220 V HA 0.090 4.209 4.120 -0.001 0.000 0.240 220 V C 0.841 176.920 176.094 -0.024 0.000 1.117 220 V CA 0.512 62.807 62.300 -0.009 0.000 1.133 220 V CB 0.291 32.110 31.823 -0.007 0.000 0.857 220 V HN 0.118 nan 8.190 nan 0.000 0.478 221 I N 1.311 121.867 120.570 -0.024 0.000 2.555 221 I HA 0.268 4.437 4.170 -0.001 0.000 0.275 221 I C -2.024 174.080 176.117 -0.021 0.000 1.082 221 I CA -1.569 59.713 61.300 -0.029 0.000 1.167 221 I CB 1.646 39.624 38.000 -0.035 0.000 1.312 221 I HN 0.094 nan 8.210 nan 0.000 0.493 222 P HA -0.214 nan 4.420 nan 0.000 0.218 222 P C 1.359 178.652 177.300 -0.012 0.000 1.148 222 P CA 1.203 64.296 63.100 -0.013 0.000 0.822 222 P CB 0.109 31.801 31.700 -0.013 0.000 0.784 223 E N 0.649 120.839 120.200 -0.016 0.000 2.418 223 E HA -0.119 4.230 4.350 -0.001 0.000 0.197 223 E C 1.376 177.970 176.600 -0.010 0.000 1.026 223 E CA 0.879 57.272 56.400 -0.013 0.000 0.862 223 E CB -0.756 28.935 29.700 -0.016 0.000 0.799 223 E HN 0.424 nan 8.360 nan 0.000 0.518 224 I N -1.343 119.221 120.570 -0.010 0.000 3.936 224 I HA 0.320 4.490 4.170 -0.001 0.000 0.330 224 I C -0.166 175.947 176.117 -0.006 0.000 1.509 224 I CA -0.861 60.435 61.300 -0.007 0.000 1.126 224 I CB 0.172 38.167 38.000 -0.007 0.000 1.115 224 I HN -0.328 nan 8.210 nan 0.000 0.424 225 D N 2.546 122.943 120.400 -0.006 0.000 2.531 225 D HA 0.245 4.885 4.640 -0.001 0.000 0.239 225 D C 1.554 177.852 176.300 -0.003 0.000 1.144 225 D CA 2.113 56.111 54.000 -0.004 0.000 0.869 225 D CB 0.641 41.439 40.800 -0.003 0.000 1.160 225 D HN 0.617 nan 8.370 nan 0.000 0.484 226 G N 3.776 112.575 108.800 -0.002 0.000 2.179 226 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.260 226 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.260 226 G C 1.084 175.983 174.900 -0.002 0.000 0.977 226 G CA 0.577 45.676 45.100 -0.002 0.000 0.641 226 G HN 0.588 nan 8.290 nan 0.000 0.533 227 K N -0.633 119.766 120.400 -0.002 0.000 2.379 227 K HA 0.405 4.724 4.320 -0.001 0.000 0.194 227 K C 0.812 177.410 176.600 -0.003 0.000 1.031 227 K CA 0.295 56.581 56.287 -0.002 0.000 1.037 227 K CB 0.390 32.890 32.500 -0.000 0.000 0.824 227 K HN 0.395 nan 8.250 nan 0.000 0.516 228 L N 0.506 121.727 121.223 -0.004 0.000 2.354 228 L HA 0.429 4.768 4.340 -0.001 0.000 0.269 228 L C -0.819 176.048 176.870 -0.005 0.000 1.005 228 L CA -0.918 53.919 54.840 -0.005 0.000 0.819 228 L CB 1.818 43.872 42.059 -0.008 0.000 1.311 228 L HN -0.109 nan 8.230 nan 0.000 0.423 229 D N -0.220 120.176 120.400 -0.005 0.000 2.643 229 D HA 0.829 5.468 4.640 -0.001 0.000 0.283 229 D C -0.710 175.587 176.300 -0.005 0.000 1.242 229 D CA 0.307 54.304 54.000 -0.005 0.000 0.863 229 D CB 2.744 43.541 40.800 -0.005 0.000 1.382 229 D HN 0.760 nan 8.370 nan 0.000 0.444 230 G N -1.509 107.289 108.800 -0.004 0.000 2.359 230 G HA2 0.548 4.507 3.960 -0.001 0.000 0.293 230 G HA3 0.548 4.507 3.960 -0.001 0.000 0.293 230 G C -0.748 174.151 174.900 -0.002 0.000 1.300 230 G CA 0.075 45.173 45.100 -0.003 0.000 0.888 230 G HN 0.785 nan 8.290 nan 0.000 0.541 231 G N -1.541 107.260 108.800 0.002 0.000 2.911 231 G HA2 1.033 4.992 3.960 -0.001 0.000 0.299 231 G HA3 1.033 4.992 3.960 -0.001 0.000 0.299 231 G C -0.704 174.204 174.900 0.014 0.000 1.283 231 G CA 0.483 45.584 45.100 0.001 0.000 0.805 231 G HN 2.079 nan 8.290 nan 0.000 0.548 232 A N -0.900 121.926 122.820 0.010 0.000 2.423 232 A HA 0.809 5.129 4.320 -0.001 0.000 0.304 232 A C -1.198 176.401 177.584 0.024 0.000 1.104 232 A CA -0.556 51.498 52.037 0.028 0.000 0.757 232 A CB 2.011 21.016 19.000 0.008 0.000 1.313 232 A HN 0.349 nan 8.150 nan 0.000 0.423 233 Q N 1.842 121.670 119.800 0.047 0.000 2.347 233 Q HA 0.302 4.642 4.340 -0.001 0.000 0.265 233 Q C -0.951 175.092 176.000 0.073 0.000 1.024 233 Q CA -0.481 55.347 55.803 0.041 0.000 0.731 233 Q CB 1.739 30.495 28.738 0.031 0.000 1.245 233 Q HN 0.680 nan 8.270 nan 0.000 0.472 234 R N 1.281 121.820 120.500 0.065 0.000 2.298 234 R HA 0.431 4.771 4.340 -0.001 0.000 0.310 234 R C 0.435 176.801 176.300 0.109 0.000 1.068 234 R CA -0.256 55.908 56.100 0.107 0.000 0.957 234 R CB 0.547 30.899 30.300 0.086 0.000 1.003 234 R HN 0.428 nan 8.270 nan 0.000 0.454 235 V N 0.022 120.022 119.914 0.144 0.000 3.001 235 V HA 0.525 4.645 4.120 -0.001 0.000 0.314 235 V C -2.524 173.701 176.094 0.218 0.000 1.099 235 V CA -2.763 59.615 62.300 0.130 0.000 0.989 235 V CB 2.462 34.338 31.823 0.089 0.000 1.040 235 V HN 0.440 nan 8.190 nan 0.000 0.434 236 P HA 0.229 nan 4.420 nan 0.000 0.232 236 P C -0.287 177.180 177.300 0.278 0.000 1.738 236 P CA 0.226 63.495 63.100 0.281 0.000 0.948 236 P CB -0.335 31.431 31.700 0.110 0.000 1.943 237 V N -2.842 117.198 119.914 0.210 0.000 2.628 237 V HA 0.774 4.893 4.120 -0.001 0.000 0.306 237 V C 1.117 177.073 176.094 -0.230 0.000 1.045 237 V CA -0.723 61.604 62.300 0.044 0.000 0.905 237 V CB 1.630 33.451 31.823 -0.003 0.000 0.997 237 V HN 0.039 nan 8.190 nan 0.000 0.436 238 A N 2.753 125.394 122.820 -0.299 0.000 2.016 238 A HA 0.359 4.678 4.320 -0.001 0.000 0.217 238 A C 1.206 178.536 177.584 -0.424 0.000 1.162 238 A CA 1.528 53.199 52.037 -0.610 0.000 0.662 238 A CB -0.153 18.687 19.000 -0.267 0.000 0.812 238 A HN 1.168 nan 8.150 nan 0.000 0.450 239 T N -2.507 111.897 114.554 -0.250 0.000 2.840 239 T HA 0.538 4.887 4.350 -0.001 0.000 0.317 239 T C -0.797 173.801 174.700 -0.170 0.000 1.401 239 T CA 0.621 62.602 62.100 -0.199 0.000 1.028 239 T CB 1.316 70.102 68.868 -0.136 0.000 1.317 239 T HN 1.894 nan 8.240 nan 0.000 0.495 240 G N 1.904 110.579 108.800 -0.208 0.000 3.233 240 G HA2 0.312 4.272 3.960 -0.001 0.000 0.686 240 G HA3 0.312 4.272 3.960 -0.001 0.000 0.686 240 G C -0.755 173.991 174.900 -0.257 0.000 1.153 240 G CA -0.165 44.826 45.100 -0.181 0.000 0.853 240 G HN 0.920 nan 8.290 nan 0.000 0.582 241 S N 0.046 115.518 115.700 -0.379 0.000 2.618 241 S HA 0.860 5.330 4.470 -0.001 0.000 0.277 241 S C -1.014 173.412 174.600 -0.289 0.000 1.138 241 S CA -0.786 57.075 58.200 -0.564 0.000 0.844 241 S CB 2.149 64.516 63.200 -1.388 0.000 1.127 241 S HN 1.646 nan 8.310 nan 0.000 0.474 242 L N 1.390 122.497 121.223 -0.194 0.000 2.408 242 L HA 0.697 5.036 4.340 -0.001 0.000 0.268 242 L C -1.002 175.878 176.870 0.016 0.000 0.986 242 L CA 0.177 54.883 54.840 -0.223 0.000 0.820 242 L CB 2.137 43.816 42.059 -0.633 0.000 1.303 242 L HN 0.670 nan 8.230 nan 0.000 0.411 243 T N 3.777 118.367 114.554 0.059 0.000 2.770 243 T HA 0.448 4.797 4.350 -0.001 0.000 0.283 243 T C -0.721 173.934 174.700 -0.074 0.000 0.988 243 T CA -0.405 61.721 62.100 0.043 0.000 0.957 243 T CB 0.771 69.664 68.868 0.042 0.000 0.930 243 T HN 0.539 nan 8.240 nan 0.000 0.443 244 E N 2.337 122.495 120.200 -0.069 0.000 2.166 244 E HA 0.497 4.847 4.350 -0.001 0.000 0.275 244 E C -1.120 175.455 176.600 -0.042 0.000 0.941 244 E CA -0.863 55.487 56.400 -0.083 0.000 0.784 244 E CB 1.938 31.584 29.700 -0.090 0.000 1.115 244 E HN 0.237 nan 8.360 nan 0.000 0.399 245 L N 2.446 123.648 121.223 -0.034 0.000 2.381 245 L HA 0.382 4.721 4.340 -0.001 0.000 0.274 245 L C -1.054 175.805 176.870 -0.018 0.000 0.988 245 L CA -0.144 54.686 54.840 -0.016 0.000 0.824 245 L CB 2.139 44.198 42.059 0.001 0.000 1.263 245 L HN 0.341 nan 8.230 nan 0.000 0.410 246 T N 5.097 119.640 114.554 -0.019 0.000 2.772 246 T HA 0.683 5.033 4.350 -0.001 0.000 0.288 246 T C -0.516 174.173 174.700 -0.018 0.000 0.994 246 T CA -0.406 61.682 62.100 -0.021 0.000 0.951 246 T CB 1.125 69.981 68.868 -0.021 0.000 0.933 246 T HN 0.561 nan 8.240 nan 0.000 0.447 247 V N 0.943 120.844 119.914 -0.023 0.000 3.001 247 V HA 0.894 5.013 4.120 -0.001 0.000 0.314 247 V C -0.615 175.466 176.094 -0.021 0.000 1.099 247 V CA -1.019 61.269 62.300 -0.020 0.000 0.989 247 V CB 1.925 33.735 31.823 -0.022 0.000 1.040 247 V HN 0.534 nan 8.190 nan 0.000 0.434 248 V N 3.642 123.549 119.914 -0.011 0.000 2.435 248 V HA 0.585 4.704 4.120 -0.001 0.000 0.290 248 V C -0.103 175.994 176.094 0.004 0.000 1.030 248 V CA -0.362 61.935 62.300 -0.006 0.000 0.881 248 V CB 1.212 33.035 31.823 0.000 0.000 0.983 248 V HN 0.797 nan 8.190 nan 0.000 0.445 249 L N 2.776 124.006 121.223 0.011 0.000 2.319 249 L HA 0.585 4.924 4.340 -0.001 0.000 0.267 249 L C 1.100 178.004 176.870 0.056 0.000 1.011 249 L CA -0.694 54.172 54.840 0.043 0.000 0.818 249 L CB 2.027 44.117 42.059 0.051 0.000 1.316 249 L HN 0.502 nan 8.230 nan 0.000 0.432 250 E N 0.733 120.976 120.200 0.072 0.000 2.072 250 E HA -0.093 4.257 4.350 -0.001 0.000 0.190 250 E C 0.484 177.126 176.600 0.069 0.000 0.982 250 E CA 0.682 57.116 56.400 0.057 0.000 0.803 250 E CB 0.114 29.840 29.700 0.045 0.000 0.755 250 E HN 0.397 nan 8.360 nan 0.000 0.453 251 K N 1.933 122.399 120.400 0.111 0.000 2.484 251 K HA -0.066 4.254 4.320 -0.001 0.000 0.280 251 K C 0.133 176.799 176.600 0.110 0.000 1.013 251 K CA 0.233 56.593 56.287 0.123 0.000 1.029 251 K CB 0.482 33.108 32.500 0.210 0.000 0.902 251 K HN -0.166 nan 8.250 nan 0.000 0.481 252 Q N 2.176 122.023 119.800 0.077 0.000 2.195 252 Q HA 0.099 4.439 4.340 -0.001 0.000 0.250 252 Q C -0.379 175.659 176.000 0.063 0.000 0.988 252 Q CA -0.295 55.542 55.803 0.058 0.000 0.911 252 Q CB 1.239 30.000 28.738 0.038 0.000 1.258 252 Q HN 0.909 nan 8.270 nan 0.000 0.475 253 D N -0.697 119.732 120.400 0.047 0.000 2.772 253 D HA -0.153 4.486 4.640 -0.001 0.000 0.233 253 D C -1.121 175.216 176.300 0.062 0.000 1.143 253 D CA 0.313 54.340 54.000 0.045 0.000 0.700 253 D CB -0.829 39.995 40.800 0.040 0.000 1.076 253 D HN 0.207 nan 8.370 nan 0.000 0.430 254 V N 0.588 120.542 119.914 0.066 0.000 2.715 254 V HA 0.464 4.583 4.120 -0.001 0.000 0.299 254 V C 1.329 177.449 176.094 0.044 0.000 1.054 254 V CA 0.634 62.980 62.300 0.078 0.000 1.077 254 V CB 1.412 33.248 31.823 0.020 0.000 0.972 254 V HN 0.480 nan 8.190 nan 0.000 0.484 255 T N 0.751 115.342 114.554 0.061 0.000 2.930 255 T HA 0.486 4.835 4.350 -0.001 0.000 0.290 255 T C 0.849 175.572 174.700 0.040 0.000 1.052 255 T CA -0.609 61.519 62.100 0.046 0.000 1.017 255 T CB 1.654 70.557 68.868 0.058 0.000 1.137 255 T HN 0.108 nan 8.240 nan 0.000 0.511 256 V N 1.304 121.241 119.914 0.039 0.000 2.332 256 V HA -0.149 3.971 4.120 -0.001 0.000 0.248 256 V C 2.667 178.816 176.094 0.092 0.000 1.055 256 V CA 2.174 64.508 62.300 0.057 0.000 1.038 256 V CB -1.060 30.795 31.823 0.053 0.000 0.651 256 V HN 0.919 nan 8.190 nan 0.000 0.450 257 E N -0.115 120.137 120.200 0.087 0.000 2.077 257 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 257 E C 2.298 178.966 176.600 0.113 0.000 0.989 257 E CA 1.353 57.811 56.400 0.097 0.000 0.800 257 E CB -0.298 29.446 29.700 0.074 0.000 0.746 257 E HN 0.662 nan 8.360 nan 0.000 0.452 258 Q N -0.156 119.724 119.800 0.134 0.000 2.050 258 Q HA -0.127 4.212 4.340 -0.001 0.000 0.202 258 Q C 2.267 178.454 176.000 0.311 0.000 0.980 258 Q CA 1.517 57.450 55.803 0.217 0.000 0.840 258 Q CB -0.066 28.856 28.738 0.306 0.000 0.898 258 Q HN 0.172 nan 8.270 nan 0.000 0.424 259 V N 1.681 121.704 119.914 0.182 0.000 2.295 259 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 259 V C 1.754 177.899 176.094 0.085 0.000 1.049 259 V CA 1.836 64.174 62.300 0.065 0.000 1.024 259 V CB -0.638 31.128 31.823 -0.095 0.000 0.648 259 V HN 0.382 nan 8.190 nan 0.000 0.447 260 N N 0.090 118.886 118.700 0.160 0.000 2.104 260 N HA -0.202 4.538 4.740 -0.001 0.000 0.190 260 N C 1.907 177.464 175.510 0.079 0.000 1.024 260 N CA 1.688 54.887 53.050 0.249 0.000 0.853 260 N CB -0.340 38.366 38.487 0.366 0.000 1.008 260 N HN 0.662 nan 8.380 nan 0.000 0.424 261 E N 0.559 120.784 120.200 0.041 0.000 2.077 261 E HA -0.092 4.258 4.350 -0.001 0.000 0.193 261 E C 1.800 178.349 176.600 -0.086 0.000 0.989 261 E CA 0.990 57.358 56.400 -0.054 0.000 0.800 261 E CB -0.027 29.669 29.700 -0.007 0.000 0.746 261 E HN 0.316 nan 8.360 nan 0.000 0.452 262 A N 1.078 123.899 122.820 0.002 0.000 1.908 262 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 262 A C 2.178 179.731 177.584 -0.052 0.000 1.181 262 A CA 1.723 53.765 52.037 0.009 0.000 0.627 262 A CB -0.410 18.695 19.000 0.176 0.000 0.818 262 A HN 0.279 nan 8.150 nan 0.000 0.445 263 M N -0.559 118.949 119.600 -0.152 0.000 2.132 263 M HA -0.098 4.381 4.480 -0.001 0.000 0.263 263 M C 2.133 178.269 176.300 -0.274 0.000 1.065 263 M CA 1.893 57.049 55.300 -0.239 0.000 1.122 263 M CB -1.166 30.921 32.600 -0.854 0.000 1.365 263 M HN 0.547 nan 8.290 nan 0.000 0.411 264 K N 0.698 120.816 120.400 -0.470 0.000 2.063 264 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 264 K C 1.563 177.958 176.600 -0.342 0.000 1.048 264 K CA 1.601 57.458 56.287 -0.717 0.000 0.928 264 K CB -0.123 31.705 32.500 -1.121 0.000 0.713 264 K HN 0.449 nan 8.250 nan 0.000 0.442 265 N N -0.323 118.246 118.700 -0.219 0.000 2.289 265 N HA -0.134 4.606 4.740 -0.001 0.000 0.184 265 N C 1.205 176.684 175.510 -0.052 0.000 1.016 265 N CA 0.686 53.666 53.050 -0.117 0.000 0.872 265 N CB -0.004 38.431 38.487 -0.087 0.000 0.973 265 N HN 0.215 nan 8.380 nan 0.000 0.433 266 A N 0.851 123.666 122.820 -0.008 0.000 2.308 266 A HA 0.098 4.417 4.320 -0.001 0.000 0.217 266 A C 0.787 178.480 177.584 0.182 0.000 1.216 266 A CA -0.364 51.739 52.037 0.111 0.000 0.864 266 A CB -0.035 19.089 19.000 0.206 0.000 0.902 266 A HN 0.253 nan 8.150 nan 0.000 0.499 267 S N 1.467 117.176 115.700 0.016 0.000 2.562 267 S HA 0.425 4.895 4.470 -0.001 0.000 0.281 267 S C -0.040 174.610 174.600 0.083 0.000 1.333 267 S CA 0.119 58.303 58.200 -0.026 0.000 1.052 267 S CB 0.486 63.590 63.200 -0.159 0.000 0.884 267 S HN 0.718 nan 8.310 nan 0.000 0.506 268 N N 0.315 119.112 118.700 0.161 0.000 3.522 268 N HA 0.182 4.922 4.740 -0.001 0.000 0.328 268 N C 0.378 176.067 175.510 0.298 0.000 1.623 268 N CA -0.385 52.783 53.050 0.196 0.000 0.812 268 N CB -0.046 38.550 38.487 0.182 0.000 2.008 268 N HN 0.653 nan 8.380 nan 0.000 0.601 269 E N -0.483 119.876 120.200 0.265 0.000 2.268 269 E HA -0.029 4.320 4.350 -0.001 0.000 0.195 269 E C 0.306 177.111 176.600 0.342 0.000 0.995 269 E CA 1.405 57.960 56.400 0.258 0.000 0.836 269 E CB -0.179 29.603 29.700 0.136 0.000 0.763 269 E HN 0.424 nan 8.360 nan 0.000 0.491 270 S N -0.281 115.641 115.700 0.369 0.000 2.483 270 S HA 0.112 4.581 4.470 -0.001 0.000 0.221 270 S C -0.159 174.734 174.600 0.488 0.000 1.030 270 S CA -0.176 58.252 58.200 0.380 0.000 0.925 270 S CB 0.107 63.497 63.200 0.318 0.000 0.795 270 S HN 0.301 nan 8.310 nan 0.000 0.511 271 F N 2.582 122.667 119.950 0.225 0.000 2.430 271 F HA 0.676 5.202 4.527 -0.001 0.000 0.362 271 F C 0.290 176.049 175.800 -0.069 0.000 1.103 271 F CA -1.674 56.385 58.000 0.098 0.000 1.045 271 F CB 0.354 39.400 39.000 0.077 0.000 1.276 271 F HN 0.019 nan 8.300 nan 0.000 0.444 272 G N 3.775 112.237 108.800 -0.562 0.000 2.502 272 G HA2 0.371 4.331 3.960 -0.001 0.000 0.305 272 G HA3 0.371 4.331 3.960 -0.001 0.000 0.305 272 G C -2.295 172.254 174.900 -0.586 0.000 1.190 272 G CA -0.426 44.027 45.100 -1.079 0.000 0.933 272 G HN 0.602 nan 8.290 nan 0.000 0.503 273 Y N -0.516 119.493 120.300 -0.485 0.000 2.421 273 Y HA 0.598 5.148 4.550 -0.001 0.000 0.339 273 Y C -0.352 175.485 175.900 -0.105 0.000 0.996 273 Y CA -0.699 57.262 58.100 -0.230 0.000 1.046 273 Y CB 2.465 40.801 38.460 -0.207 0.000 1.226 273 Y HN 0.724 nan 8.280 nan 0.000 0.445 274 T N 4.181 118.427 114.554 -0.512 0.000 2.909 274 T HA 0.367 4.716 4.350 -0.001 0.000 0.299 274 T C -0.404 174.011 174.700 -0.475 0.000 1.073 274 T CA -0.455 61.434 62.100 -0.352 0.000 0.999 274 T CB 1.519 70.292 68.868 -0.158 0.000 1.098 274 T HN 0.858 nan 8.240 nan 0.000 0.477 275 E N 1.526 121.581 120.200 -0.241 0.000 2.603 275 E HA 0.175 4.524 4.350 -0.001 0.000 0.211 275 E C -0.809 175.748 176.600 -0.072 0.000 0.995 275 E CA -0.323 55.991 56.400 -0.145 0.000 0.990 275 E CB 0.566 30.245 29.700 -0.034 0.000 1.036 275 E HN 0.507 nan 8.360 nan 0.000 0.475 276 D N 1.534 121.889 120.400 -0.075 0.000 2.264 276 D HA 0.072 4.711 4.640 -0.001 0.000 0.249 276 D C -0.091 176.181 176.300 -0.047 0.000 1.070 276 D CA -0.050 53.919 54.000 -0.052 0.000 0.912 276 D CB 0.996 41.761 40.800 -0.057 0.000 1.193 276 D HN -0.037 nan 8.370 nan 0.000 0.427 277 E N 1.636 121.816 120.200 -0.034 0.000 2.148 277 E HA 0.134 4.483 4.350 -0.001 0.000 0.308 277 E C 0.292 176.866 176.600 -0.043 0.000 1.278 277 E CA -0.170 56.221 56.400 -0.015 0.000 1.368 277 E CB -0.254 29.442 29.700 -0.006 0.000 1.229 277 E HN 0.427 nan 8.360 nan 0.000 0.494 278 I N -1.484 119.032 120.570 -0.091 0.000 3.156 278 I HA 0.420 4.589 4.170 -0.001 0.000 0.306 278 I C 0.410 176.346 176.117 -0.301 0.000 1.048 278 I CA -0.951 60.207 61.300 -0.237 0.000 1.207 278 I CB 0.764 38.531 38.000 -0.388 0.000 1.456 278 I HN -0.064 nan 8.210 nan 0.000 0.616 279 V N -0.216 119.428 119.914 -0.451 0.000 3.164 279 V HA 0.466 4.585 4.120 -0.001 0.000 0.313 279 V C 1.139 176.779 176.094 -0.756 0.000 1.188 279 V CA 0.041 62.071 62.300 -0.450 0.000 1.058 279 V CB 0.910 32.643 31.823 -0.150 0.000 1.110 279 V HN 1.009 nan 8.190 nan 0.000 0.453 280 S N 0.615 116.050 115.700 -0.442 0.000 2.370 280 S HA -0.204 4.265 4.470 -0.001 0.000 0.226 280 S C 1.934 176.378 174.600 -0.260 0.000 1.033 280 S CA 1.960 59.978 58.200 -0.304 0.000 1.011 280 S CB -1.191 62.035 63.200 0.043 0.000 0.852 280 S HN 1.804 nan 8.310 nan 0.000 0.457 281 S N 1.993 117.577 115.700 -0.194 0.000 2.442 281 S HA -0.129 4.340 4.470 -0.001 0.000 0.236 281 S C 1.266 175.766 174.600 -0.168 0.000 1.007 281 S CA 1.123 59.236 58.200 -0.145 0.000 0.965 281 S CB -0.662 62.477 63.200 -0.102 0.000 0.773 281 S HN 0.516 nan 8.310 nan 0.000 0.504 282 D N 1.612 121.863 120.400 -0.248 0.000 2.312 282 D HA -0.012 4.628 4.640 -0.001 0.000 0.211 282 D C 1.891 178.069 176.300 -0.202 0.000 0.964 282 D CA 1.216 55.078 54.000 -0.231 0.000 0.877 282 D CB 0.029 40.654 40.800 -0.293 0.000 0.924 282 D HN 0.621 nan 8.370 nan 0.000 0.515 283 V N -2.014 117.766 119.914 -0.223 0.000 3.621 283 V HA 0.153 4.272 4.120 -0.001 0.000 0.285 283 V C 0.789 176.851 176.094 -0.054 0.000 1.346 283 V CA -0.336 61.896 62.300 -0.113 0.000 1.104 283 V CB -0.137 31.638 31.823 -0.080 0.000 0.913 283 V HN -0.239 nan 8.190 nan 0.000 0.432 284 V N 3.064 122.933 119.914 -0.076 0.000 2.493 284 V HA 0.492 4.611 4.120 -0.001 0.000 0.292 284 V C 1.736 177.811 176.094 -0.031 0.000 1.016 284 V CA 1.445 63.713 62.300 -0.052 0.000 1.097 284 V CB -0.329 31.458 31.823 -0.061 0.000 0.947 284 V HN 0.961 nan 8.190 nan 0.000 0.479 285 G N 4.041 112.833 108.800 -0.012 0.000 2.179 285 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.260 285 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.260 285 G C 0.179 175.076 174.900 -0.005 0.000 0.977 285 G CA 0.333 45.429 45.100 -0.006 0.000 0.641 285 G HN 0.960 nan 8.290 nan 0.000 0.533 286 M N 0.214 119.821 119.600 0.011 0.000 2.240 286 M HA 0.636 5.115 4.480 -0.001 0.000 0.333 286 M C 1.341 177.647 176.300 0.010 0.000 1.110 286 M CA 0.913 56.221 55.300 0.012 0.000 1.173 286 M CB 0.999 33.649 32.600 0.083 0.000 1.458 286 M HN 0.426 nan 8.290 nan 0.000 0.458 287 T N -1.835 112.668 114.554 -0.085 0.000 3.054 287 T HA 0.279 4.628 4.350 -0.001 0.000 0.255 287 T C -0.056 174.608 174.700 -0.061 0.000 1.035 287 T CA -0.349 61.698 62.100 -0.088 0.000 0.941 287 T CB -0.554 68.230 68.868 -0.140 0.000 1.026 287 T HN 0.662 nan 8.240 nan 0.000 0.533 288 Y N 1.402 121.758 120.300 0.094 0.000 2.511 288 Y HA 0.442 4.991 4.550 -0.001 0.000 0.332 288 Y C 1.988 177.989 175.900 0.169 0.000 1.177 288 Y CA -0.332 57.851 58.100 0.139 0.000 1.422 288 Y CB 0.699 39.256 38.460 0.162 0.000 1.271 288 Y HN 0.176 nan 8.280 nan 0.000 0.550 289 G N 1.082 110.089 108.800 0.345 0.000 2.443 289 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.219 289 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.219 289 G C 0.234 175.314 174.900 0.299 0.000 1.131 289 G CA 0.808 46.071 45.100 0.271 0.000 0.775 289 G HN 0.462 nan 8.290 nan 0.000 0.547 290 S N -1.214 114.714 115.700 0.381 0.000 2.566 290 S HA 0.515 4.984 4.470 -0.001 0.000 0.273 290 S C -1.931 172.918 174.600 0.416 0.000 1.157 290 S CA -0.708 57.733 58.200 0.402 0.000 0.938 290 S CB 1.529 64.955 63.200 0.378 0.000 1.087 290 S HN 0.251 nan 8.310 nan 0.000 0.474 291 L N 5.616 127.046 121.223 0.346 0.000 2.324 291 L HA 0.628 4.968 4.340 -0.001 0.000 0.274 291 L C -0.947 176.051 176.870 0.214 0.000 1.012 291 L CA -0.500 54.444 54.840 0.173 0.000 0.859 291 L CB 0.546 42.718 42.059 0.187 0.000 1.224 291 L HN 0.711 nan 8.230 nan 0.000 0.429 292 F N 4.281 124.209 119.950 -0.035 0.000 2.543 292 F HA 0.222 4.749 4.527 -0.001 0.000 0.375 292 F C 0.431 176.170 175.800 -0.102 0.000 1.075 292 F CA 0.221 58.215 58.000 -0.008 0.000 1.225 292 F CB 0.435 39.406 39.000 -0.048 0.000 1.099 292 F HN 0.564 nan 8.300 nan 0.000 0.561 293 D N 5.500 125.487 120.400 -0.689 0.000 2.454 293 D HA 0.302 4.941 4.640 -0.001 0.000 0.225 293 D C 0.667 176.560 176.300 -0.678 0.000 1.081 293 D CA -0.004 53.720 54.000 -0.460 0.000 0.864 293 D CB 1.402 42.120 40.800 -0.137 0.000 1.040 293 D HN 0.687 nan 8.370 nan 0.000 0.517 294 A N 2.724 125.272 122.820 -0.452 0.000 2.070 294 A HA -0.142 4.178 4.320 -0.001 0.000 0.220 294 A C 2.005 179.529 177.584 -0.100 0.000 1.159 294 A CA 1.848 53.800 52.037 -0.141 0.000 0.656 294 A CB -0.625 18.356 19.000 -0.032 0.000 0.800 294 A HN 0.619 nan 8.150 nan 0.000 0.453 295 T N -2.793 111.685 114.554 -0.125 0.000 3.007 295 T HA -0.097 4.252 4.350 -0.001 0.000 0.270 295 T C 1.467 176.125 174.700 -0.070 0.000 1.107 295 T CA 1.455 63.517 62.100 -0.063 0.000 1.118 295 T CB -0.260 68.587 68.868 -0.035 0.000 0.889 295 T HN 0.618 nan 8.240 nan 0.000 0.506 296 Q N 0.711 120.429 119.800 -0.137 0.000 2.282 296 Q HA 0.160 4.499 4.340 -0.001 0.000 0.206 296 Q C -0.061 175.865 176.000 -0.123 0.000 0.878 296 Q CA -0.063 55.657 55.803 -0.139 0.000 0.944 296 Q CB 0.540 29.155 28.738 -0.205 0.000 1.100 296 Q HN 0.420 nan 8.270 nan 0.000 0.509 297 T N 1.856 116.355 114.554 -0.092 0.000 2.870 297 T HA 0.227 4.576 4.350 -0.001 0.000 0.300 297 T C -0.055 174.641 174.700 -0.006 0.000 0.989 297 T CA 0.312 62.403 62.100 -0.014 0.000 1.139 297 T CB 0.671 69.599 68.868 0.101 0.000 0.920 297 T HN 0.088 nan 8.240 nan 0.000 0.537 298 R N 1.788 122.280 120.500 -0.012 0.000 2.686 298 R HA 0.641 4.981 4.340 -0.001 0.000 0.283 298 R C -1.583 174.707 176.300 -0.017 0.000 0.978 298 R CA -0.748 55.344 56.100 -0.014 0.000 0.897 298 R CB 2.137 32.423 30.300 -0.023 0.000 1.192 298 R HN 0.385 nan 8.270 nan 0.000 0.457 299 V N 3.944 123.850 119.914 -0.013 0.000 2.483 299 V HA 0.362 4.481 4.120 -0.001 0.000 0.297 299 V C -0.538 175.549 176.094 -0.011 0.000 1.027 299 V CA -0.758 61.531 62.300 -0.018 0.000 0.855 299 V CB 1.647 33.461 31.823 -0.016 0.000 0.995 299 V HN 0.704 nan 8.190 nan 0.000 0.424 300 M N 4.925 124.517 119.600 -0.013 0.000 2.129 300 M HA 0.585 5.064 4.480 -0.001 0.000 0.348 300 M C -0.416 175.880 176.300 -0.006 0.000 1.116 300 M CA 0.589 55.884 55.300 -0.009 0.000 1.022 300 M CB 1.345 33.939 32.600 -0.010 0.000 1.599 300 M HN 0.526 nan 8.290 nan 0.000 0.449 301 S N 4.172 119.871 115.700 -0.002 0.000 2.498 301 S HA 0.720 5.190 4.470 -0.001 0.000 0.317 301 S C -1.127 173.474 174.600 0.002 0.000 1.090 301 S CA -0.782 57.418 58.200 0.001 0.000 1.089 301 S CB 1.338 64.540 63.200 0.004 0.000 0.997 301 S HN 0.569 nan 8.310 nan 0.000 0.470 302 V N 3.416 123.331 119.914 0.002 0.000 2.325 302 V HA 0.717 4.836 4.120 -0.001 0.000 0.280 302 V C 0.913 177.009 176.094 0.003 0.000 1.016 302 V CA 0.194 62.495 62.300 0.002 0.000 0.818 302 V CB 0.230 32.054 31.823 0.001 0.000 1.019 302 V HN 1.202 nan 8.190 nan 0.000 0.434 303 G N 5.571 114.374 108.800 0.004 0.000 2.550 303 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.277 303 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.277 303 G C 0.337 175.241 174.900 0.007 0.000 1.190 303 G CA 0.600 45.703 45.100 0.005 0.000 0.971 303 G HN 0.953 nan 8.290 nan 0.000 0.559 304 D N 0.852 121.256 120.400 0.008 0.000 2.328 304 D HA 0.177 4.817 4.640 -0.001 0.000 0.226 304 D C 1.078 177.384 176.300 0.010 0.000 1.066 304 D CA 0.242 54.248 54.000 0.010 0.000 0.861 304 D CB -0.055 40.751 40.800 0.011 0.000 0.912 304 D HN 0.629 nan 8.370 nan 0.000 0.521 305 R N 0.767 121.271 120.500 0.007 0.000 2.255 305 R HA 0.432 4.771 4.340 -0.001 0.000 0.326 305 R C -0.239 176.063 176.300 0.003 0.000 0.986 305 R CA -0.418 55.685 56.100 0.005 0.000 0.847 305 R CB 1.292 31.594 30.300 0.004 0.000 1.111 305 R HN 0.173 nan 8.270 nan 0.000 0.452 306 Q N 2.212 122.014 119.800 0.002 0.000 2.365 306 Q HA 0.440 4.779 4.340 -0.001 0.000 0.269 306 Q C -1.142 174.852 176.000 -0.010 0.000 1.061 306 Q CA -1.170 54.631 55.803 -0.004 0.000 0.816 306 Q CB 2.410 31.146 28.738 -0.003 0.000 1.325 306 Q HN 0.145 nan 8.270 nan 0.000 0.446 307 L N 1.872 123.086 121.223 -0.015 0.000 2.341 307 L HA 0.519 4.858 4.340 -0.001 0.000 0.278 307 L C -1.066 175.785 176.870 -0.031 0.000 1.005 307 L CA -0.636 54.192 54.840 -0.021 0.000 0.818 307 L CB 2.141 44.190 42.059 -0.016 0.000 1.259 307 L HN 0.412 nan 8.230 nan 0.000 0.418 308 V N 4.177 124.065 119.914 -0.043 0.000 2.448 308 V HA 0.521 4.640 4.120 -0.001 0.000 0.295 308 V C -0.162 175.906 176.094 -0.044 0.000 1.025 308 V CA -0.909 61.355 62.300 -0.059 0.000 0.859 308 V CB 1.813 33.568 31.823 -0.113 0.000 0.988 308 V HN 0.645 nan 8.190 nan 0.000 0.431 309 K N 3.988 124.367 120.400 -0.034 0.000 2.270 309 K HA 0.835 5.154 4.320 -0.001 0.000 0.255 309 K C -1.122 175.467 176.600 -0.018 0.000 0.936 309 K CA -0.475 55.794 56.287 -0.029 0.000 0.809 309 K CB 2.110 34.588 32.500 -0.037 0.000 1.131 309 K HN 0.628 nan 8.250 nan 0.000 0.427 310 V N -0.752 119.156 119.914 -0.010 0.000 3.130 310 V HA 0.970 5.090 4.120 -0.001 0.000 0.310 310 V C -1.320 174.712 176.094 -0.103 0.000 1.158 310 V CA -1.013 61.284 62.300 -0.004 0.000 1.029 310 V CB 1.608 33.577 31.823 0.242 0.000 1.057 310 V HN 0.862 nan 8.190 nan 0.000 0.436 311 A N 1.115 123.772 122.820 -0.271 0.000 2.455 311 A HA 1.044 5.363 4.320 -0.001 0.000 0.300 311 A C -0.425 176.920 177.584 -0.399 0.000 1.040 311 A CA -0.197 51.646 52.037 -0.324 0.000 0.697 311 A CB 1.674 20.431 19.000 -0.405 0.000 1.265 311 A HN 2.517 nan 8.150 nan 0.000 0.407 312 A N 1.011 123.690 122.820 -0.234 0.000 2.393 312 A HA 0.721 5.040 4.320 -0.001 0.000 0.306 312 A C -1.264 176.299 177.584 -0.035 0.000 1.050 312 A CA -0.471 51.528 52.037 -0.064 0.000 0.724 312 A CB 0.580 19.703 19.000 0.204 0.000 1.248 312 A HN 0.852 nan 8.150 nan 0.000 0.424 313 W N 0.952 122.329 121.300 0.128 0.000 2.303 313 W HA 0.590 5.250 4.660 0.000 0.000 0.334 313 W C -0.277 176.442 176.519 0.333 0.000 1.197 313 W CA 0.517 57.959 57.345 0.162 0.000 1.262 313 W CB 0.849 30.337 29.460 0.047 0.000 1.153 313 W HN 0.683 nan 8.180 nan 0.000 0.596 314 Y N -0.730 119.747 120.300 0.295 0.000 2.480 314 Y HA 0.284 4.834 4.550 -0.000 0.000 0.329 314 Y C -1.114 174.868 175.900 0.136 0.000 1.127 314 Y CA -2.447 55.775 58.100 0.204 0.000 1.037 314 Y CB 0.509 39.068 38.460 0.165 0.000 1.320 314 Y HN 0.319 nan 8.280 nan 0.000 0.446 315 D N 2.893 123.381 120.400 0.148 0.000 2.383 315 D HA 0.068 4.707 4.640 -0.001 0.000 0.245 315 D C 0.742 177.088 176.300 0.076 0.000 1.263 315 D CA 0.282 54.295 54.000 0.021 0.000 0.936 315 D CB 0.154 40.983 40.800 0.048 0.000 1.053 315 D HN 0.832 nan 8.370 nan 0.000 0.507 316 N N 2.831 121.473 118.700 -0.097 0.000 2.247 316 N HA -0.258 4.482 4.740 -0.001 0.000 0.189 316 N C 0.993 176.601 175.510 0.164 0.000 1.009 316 N CA 1.251 54.353 53.050 0.087 0.000 0.872 316 N CB 0.061 38.484 38.487 -0.106 0.000 0.980 316 N HN 0.501 nan 8.380 nan 0.000 0.436 317 E N -0.165 120.089 120.200 0.089 0.000 2.022 317 E HA -0.065 4.285 4.350 -0.001 0.000 0.193 317 E C 1.783 178.474 176.600 0.152 0.000 0.969 317 E CA 1.036 57.502 56.400 0.111 0.000 0.834 317 E CB -0.165 29.561 29.700 0.043 0.000 0.798 317 E HN 0.223 nan 8.360 nan 0.000 0.467 318 M N 0.966 120.627 119.600 0.101 0.000 2.175 318 M HA -0.071 4.408 4.480 -0.001 0.000 0.264 318 M C 2.135 178.502 176.300 0.111 0.000 1.063 318 M CA 1.387 56.740 55.300 0.088 0.000 1.119 318 M CB -0.033 32.596 32.600 0.047 0.000 1.377 318 M HN -0.075 nan 8.290 nan 0.000 0.415 319 S N -0.807 114.991 115.700 0.164 0.000 2.356 319 S HA -0.188 4.281 4.470 -0.001 0.000 0.223 319 S C 1.798 176.520 174.600 0.203 0.000 1.032 319 S CA 1.546 59.869 58.200 0.206 0.000 1.005 319 S CB -0.710 62.673 63.200 0.305 0.000 0.867 319 S HN 0.661 nan 8.310 nan 0.000 0.449 320 Y N 2.452 122.842 120.300 0.149 0.000 2.200 320 Y HA -0.161 4.388 4.550 -0.001 0.000 0.290 320 Y C 2.571 178.521 175.900 0.084 0.000 1.137 320 Y CA 1.764 59.940 58.100 0.127 0.000 1.163 320 Y CB -0.919 37.629 38.460 0.146 0.000 0.988 320 Y HN 0.166 nan 8.280 nan 0.000 0.518 321 T N 0.677 115.284 114.554 0.088 0.000 2.746 321 T HA -0.213 4.136 4.350 -0.001 0.000 0.267 321 T C 2.120 176.765 174.700 -0.091 0.000 1.039 321 T CA 1.499 63.599 62.100 0.000 0.000 1.142 321 T CB -0.795 68.123 68.868 0.082 0.000 0.866 321 T HN 0.492 nan 8.240 nan 0.000 0.444 322 A N 1.440 124.226 122.820 -0.057 0.000 1.902 322 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 322 A C 2.398 179.887 177.584 -0.158 0.000 1.181 322 A CA 1.241 53.224 52.037 -0.090 0.000 0.623 322 A CB -0.515 18.455 19.000 -0.051 0.000 0.818 322 A HN 0.351 nan 8.150 nan 0.000 0.443 323 Q N -0.992 118.715 119.800 -0.155 0.000 2.084 323 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 323 Q C 2.149 177.994 176.000 -0.258 0.000 0.978 323 Q CA 1.400 57.098 55.803 -0.175 0.000 0.844 323 Q CB -0.616 28.056 28.738 -0.111 0.000 0.898 323 Q HN 0.586 nan 8.270 nan 0.000 0.426 324 L N 0.299 121.295 121.223 -0.379 0.000 2.042 324 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 324 L C 2.245 179.003 176.870 -0.186 0.000 1.076 324 L CA 1.370 56.021 54.840 -0.314 0.000 0.749 324 L CB -0.503 41.342 42.059 -0.357 0.000 0.893 324 L HN -0.043 nan 8.230 nan 0.000 0.432 325 V N -0.551 119.252 119.914 -0.184 0.000 2.453 325 V HA -0.223 3.896 4.120 -0.001 0.000 0.247 325 V C 2.647 178.599 176.094 -0.237 0.000 1.048 325 V CA 1.698 63.901 62.300 -0.161 0.000 1.049 325 V CB -0.657 31.089 31.823 -0.128 0.000 0.672 325 V HN 0.429 nan 8.190 nan 0.000 0.457 326 R N -0.128 120.141 120.500 -0.385 0.000 2.083 326 R HA -0.152 4.188 4.340 -0.001 0.000 0.237 326 R C 2.439 178.372 176.300 -0.612 0.000 1.137 326 R CA 2.031 57.680 56.100 -0.750 0.000 0.951 326 R CB -0.762 28.729 30.300 -1.348 0.000 0.851 326 R HN 0.467 nan 8.270 nan 0.000 0.434 327 T N 1.753 116.140 114.554 -0.278 0.000 2.746 327 T HA -0.121 4.228 4.350 -0.001 0.000 0.267 327 T C 1.712 176.457 174.700 0.076 0.000 1.039 327 T CA 1.069 63.222 62.100 0.088 0.000 1.142 327 T CB -0.230 68.715 68.868 0.128 0.000 0.866 327 T HN 0.085 nan 8.240 nan 0.000 0.444 328 L N 1.740 122.949 121.223 -0.022 0.000 1.990 328 L HA -0.047 4.293 4.340 -0.001 0.000 0.213 328 L C 2.599 179.460 176.870 -0.016 0.000 1.072 328 L CA 2.174 57.002 54.840 -0.021 0.000 0.755 328 L CB -1.158 40.868 42.059 -0.055 0.000 0.889 328 L HN 0.222 nan 8.230 nan 0.000 0.432 329 A N -1.587 121.204 122.820 -0.047 0.000 1.902 329 A HA -0.290 4.029 4.320 -0.001 0.000 0.217 329 A C 2.321 179.930 177.584 0.043 0.000 1.181 329 A CA 1.920 53.937 52.037 -0.032 0.000 0.623 329 A CB -1.255 17.698 19.000 -0.078 0.000 0.818 329 A HN 0.656 nan 8.150 nan 0.000 0.443 330 Y N -0.277 120.015 120.300 -0.014 0.000 2.163 330 Y HA -0.128 4.422 4.550 -0.001 0.000 0.288 330 Y C 2.057 178.002 175.900 0.075 0.000 1.136 330 Y CA 1.736 59.888 58.100 0.087 0.000 1.147 330 Y CB -0.364 38.243 38.460 0.244 0.000 0.987 330 Y HN 0.244 nan 8.280 nan 0.000 0.509 331 L N 0.390 121.682 121.223 0.114 0.000 2.079 331 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 331 L C 2.394 179.231 176.870 -0.055 0.000 1.081 331 L CA 2.166 57.019 54.840 0.022 0.000 0.752 331 L CB -1.148 40.953 42.059 0.070 0.000 0.896 331 L HN 0.272 nan 8.230 nan 0.000 0.433 332 A N -1.124 121.668 122.820 -0.046 0.000 1.898 332 A HA -0.229 4.090 4.320 -0.001 0.000 0.216 332 A C 2.318 179.853 177.584 -0.081 0.000 1.181 332 A CA 1.561 53.563 52.037 -0.059 0.000 0.620 332 A CB -0.683 18.286 19.000 -0.051 0.000 0.819 332 A HN 0.565 nan 8.150 nan 0.000 0.442 333 E N -0.387 119.752 120.200 -0.101 0.000 2.110 333 E HA -0.092 4.257 4.350 -0.001 0.000 0.193 333 E C 0.037 176.543 176.600 -0.155 0.000 0.988 333 E CA 0.123 56.455 56.400 -0.114 0.000 0.804 333 E CB -0.199 29.441 29.700 -0.101 0.000 0.745 333 E HN 0.590 nan 8.360 nan 0.000 0.458 334 L N 1.262 122.339 121.223 -0.243 0.000 2.456 334 L HA -0.050 4.289 4.340 -0.001 0.000 0.272 334 L C 0.538 177.340 176.870 -0.112 0.000 1.189 334 L CA 0.504 55.220 54.840 -0.206 0.000 0.846 334 L CB 0.617 42.519 42.059 -0.263 0.000 1.111 334 L HN 0.276 nan 8.230 nan 0.000 0.475 335 S N 0.860 116.512 115.700 -0.079 0.000 3.711 335 S HA -0.188 4.281 4.470 -0.001 0.000 0.374 335 S C -0.351 174.221 174.600 -0.046 0.000 0.969 335 S CA 1.035 59.204 58.200 -0.051 0.000 1.198 335 S CB -1.377 61.799 63.200 -0.040 0.000 0.903 335 S HN 0.832 nan 8.310 nan 0.000 0.493 336 K N 0.000 120.371 120.400 -0.048 0.000 2.780 336 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 336 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 336 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 336 K HN 0.000 nan 8.250 nan 0.000 0.543