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 2dr3_1_F DATA FIRST_RESID 3 DATA SEQUENCE RRVKTGIPGV DEILHGGIPE RNVVLLSGGP GTGKTIFSQQ FLWNGLKMGE DATA SEQUENCE PGIYVALEEH PVQVRQNMAQ FGWDVKPYEE KGMFAMVDAF TAGIGKSKEY DATA SEQUENCE EKYIVHDLTD IREFIEVLRQ AIRDINAKRV VVDSVTTLYI NKPAMARSII DATA SEQUENCE LQLKRVLAGT GCTSIFVSQV SXXXXGFGXP GVEHGVDGII RLDLDEIDGE DATA SEQUENCE LKRSLIVWKM RGTSHSMRRH PFDITDKGII VYPDKVLKRG K 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.303 176.300 0.004 0.000 0.893 3 R CA 0.000 56.100 56.100 0.001 0.000 0.921 3 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 4 R N 2.233 122.736 120.500 0.006 0.000 2.562 4 R HA 0.417 4.757 4.340 0.000 0.000 0.298 4 R C -0.860 175.448 176.300 0.014 0.000 0.961 4 R CA -0.911 55.197 56.100 0.012 0.000 0.881 4 R CB 2.165 32.475 30.300 0.017 0.000 1.159 4 R HN 0.324 nan 8.270 nan 0.000 0.450 5 V N 4.045 123.977 119.914 0.029 0.000 2.364 5 V HA 0.212 4.332 4.120 0.000 0.000 0.272 5 V C 0.524 176.657 176.094 0.064 0.000 1.036 5 V CA -0.588 61.740 62.300 0.047 0.000 0.880 5 V CB 0.892 32.773 31.823 0.097 0.000 0.991 5 V HN 0.448 nan 8.190 nan 0.000 0.460 6 K N 3.158 123.574 120.400 0.027 0.000 2.285 6 K HA 0.194 4.514 4.320 0.000 0.000 0.286 6 K C 1.359 177.981 176.600 0.035 0.000 1.072 6 K CA 0.078 56.377 56.287 0.020 0.000 0.913 6 K CB 1.256 33.747 32.500 -0.015 0.000 1.067 6 K HN 0.876 nan 8.250 nan 0.000 0.479 7 T N -0.484 114.120 114.554 0.084 0.000 2.915 7 T HA -0.057 4.293 4.350 0.000 0.000 0.269 7 T C 1.559 176.242 174.700 -0.028 0.000 1.071 7 T CA 0.947 63.130 62.100 0.139 0.000 1.132 7 T CB -0.249 68.654 68.868 0.059 0.000 0.878 7 T HN 0.855 nan 8.240 nan 0.000 0.479 8 G N 1.440 110.206 108.800 -0.056 0.000 2.184 8 G HA2 -0.252 3.708 3.960 0.000 0.000 0.264 8 G HA3 -0.252 3.708 3.960 0.000 0.000 0.264 8 G C 0.130 174.972 174.900 -0.096 0.000 0.975 8 G CA 0.239 45.294 45.100 -0.076 0.000 0.642 8 G HN 0.691 nan 8.290 nan 0.000 0.536 9 I N 2.514 122.990 120.570 -0.156 0.000 2.436 9 I HA 0.218 4.388 4.170 0.000 0.000 0.289 9 I C -1.741 174.282 176.117 -0.157 0.000 1.083 9 I CA -1.992 59.179 61.300 -0.214 0.000 1.372 9 I CB 0.884 38.614 38.000 -0.450 0.000 1.408 9 I HN -0.136 nan 8.210 nan 0.000 0.516 10 P HA -0.101 nan 4.420 nan 0.000 0.255 10 P C 0.917 178.134 177.300 -0.138 0.000 1.161 10 P CA 1.118 64.154 63.100 -0.107 0.000 0.768 10 P CB 0.308 31.947 31.700 -0.102 0.000 0.746 11 G N 1.819 110.556 108.800 -0.104 0.000 2.336 11 G HA2 -0.343 3.617 3.960 0.000 0.000 0.233 11 G HA3 -0.343 3.617 3.960 0.000 0.000 0.233 11 G C 1.114 175.959 174.900 -0.093 0.000 1.053 11 G CA 0.217 45.253 45.100 -0.107 0.000 0.625 11 G HN 0.387 nan 8.290 nan 0.000 0.511 12 V N 1.654 121.515 119.914 -0.087 0.000 2.287 12 V HA -0.148 3.972 4.120 0.000 0.000 0.248 12 V C 2.541 178.622 176.094 -0.022 0.000 1.053 12 V CA 2.787 65.059 62.300 -0.046 0.000 1.027 12 V CB -0.484 31.301 31.823 -0.063 0.000 0.646 12 V HN 0.483 nan 8.190 nan 0.000 0.447 13 D N -0.260 120.125 120.400 -0.024 0.000 2.178 13 D HA -0.164 4.476 4.640 0.000 0.000 0.201 13 D C 2.163 178.481 176.300 0.029 0.000 0.980 13 D CA 1.249 55.251 54.000 0.004 0.000 0.842 13 D CB -0.081 40.718 40.800 -0.003 0.000 0.948 13 D HN 0.572 nan 8.370 nan 0.000 0.472 14 E N 0.506 120.715 120.200 0.015 0.000 2.072 14 E HA -0.045 4.306 4.350 0.000 0.000 0.191 14 E C 2.257 178.927 176.600 0.116 0.000 0.985 14 E CA 0.341 56.767 56.400 0.044 0.000 0.801 14 E CB -0.071 29.631 29.700 0.003 0.000 0.750 14 E HN 0.274 nan 8.360 nan 0.000 0.452 15 I N 0.596 121.190 120.570 0.040 0.000 2.454 15 I HA -0.219 3.951 4.170 0.000 0.000 0.254 15 I C 1.498 177.657 176.117 0.070 0.000 1.156 15 I CA 0.969 62.296 61.300 0.045 0.000 1.433 15 I CB 0.011 37.980 38.000 -0.052 0.000 1.082 15 I HN 0.115 nan 8.210 nan 0.000 0.432 16 L N -0.326 120.930 121.223 0.055 0.000 2.653 16 L HA 0.149 4.489 4.340 0.000 0.000 0.231 16 L C 0.099 177.030 176.870 0.100 0.000 1.153 16 L CA 0.020 54.868 54.840 0.014 0.000 0.933 16 L CB -0.720 41.337 42.059 -0.003 0.000 1.175 16 L HN 0.324 nan 8.230 nan 0.000 0.473 17 H N 0.127 119.218 119.070 0.035 0.000 2.604 17 H HA -0.223 4.333 4.556 0.000 0.000 0.321 17 H C 1.301 176.637 175.328 0.013 0.000 1.132 17 H CA 0.016 56.078 56.048 0.023 0.000 1.129 17 H CB -1.034 28.745 29.762 0.029 0.000 1.526 17 H HN 0.680 nan 8.280 nan 0.000 0.415 18 G N -1.726 107.142 108.800 0.114 0.000 2.796 18 G HA2 0.124 4.084 3.960 0.000 0.000 0.198 18 G HA3 0.124 4.084 3.960 0.000 0.000 0.198 18 G C 0.517 175.441 174.900 0.041 0.000 1.062 18 G CA 0.354 45.490 45.100 0.061 0.000 0.752 18 G HN 1.485 nan 8.290 nan 0.000 0.487 19 G N -0.690 108.136 108.800 0.042 0.000 2.346 19 G HA2 0.393 4.353 3.960 0.000 0.000 0.294 19 G HA3 0.393 4.353 3.960 0.000 0.000 0.294 19 G C -0.854 174.056 174.900 0.016 0.000 1.294 19 G CA -0.341 44.776 45.100 0.028 0.000 0.962 19 G HN 0.944 nan 8.290 nan 0.000 0.508 20 I N 2.236 122.815 120.570 0.015 0.000 2.452 20 I HA 0.233 4.403 4.170 0.000 0.000 0.287 20 I C -1.932 174.185 176.117 -0.000 0.000 1.079 20 I CA -1.465 59.829 61.300 -0.010 0.000 1.387 20 I CB 1.340 39.329 38.000 -0.018 0.000 1.404 20 I HN 0.099 nan 8.210 nan 0.000 0.522 21 P HA -0.054 nan 4.420 nan 0.000 0.264 21 P C -0.222 177.072 177.300 -0.011 0.000 1.193 21 P CA -0.032 63.063 63.100 -0.009 0.000 0.763 21 P CB 0.388 32.079 31.700 -0.015 0.000 0.810 22 E N 4.064 124.262 120.200 -0.003 0.000 2.502 22 E HA -0.142 4.208 4.350 0.000 0.000 0.261 22 E C 0.300 176.892 176.600 -0.013 0.000 0.974 22 E CA 0.177 56.576 56.400 -0.002 0.000 0.936 22 E CB 0.036 29.735 29.700 -0.002 0.000 0.926 22 E HN 0.360 nan 8.360 nan 0.000 0.459 23 R N 0.986 121.478 120.500 -0.013 0.000 3.840 23 R HA -0.188 4.152 4.340 0.000 0.000 0.464 23 R C -0.528 175.740 176.300 -0.052 0.000 0.986 23 R CA 0.647 56.732 56.100 -0.025 0.000 1.305 23 R CB -2.039 28.248 30.300 -0.021 0.000 1.950 23 R HN 0.537 nan 8.270 nan 0.000 0.526 24 N N 0.653 119.316 118.700 -0.062 0.000 2.530 24 N HA 0.252 4.992 4.740 0.000 0.000 0.273 24 N C -0.465 174.945 175.510 -0.167 0.000 1.173 24 N CA -0.002 52.987 53.050 -0.103 0.000 0.967 24 N CB 1.061 39.491 38.487 -0.095 0.000 1.109 24 N HN -0.036 nan 8.380 nan 0.000 0.453 25 V N 2.805 122.574 119.914 -0.241 0.000 2.328 25 V HA 0.295 4.415 4.120 0.000 0.000 0.278 25 V C -0.231 175.625 176.094 -0.397 0.000 1.021 25 V CA -0.720 61.320 62.300 -0.433 0.000 0.838 25 V CB 1.222 32.681 31.823 -0.608 0.000 0.999 25 V HN 0.297 nan 8.190 nan 0.000 0.447 26 V N 6.413 126.101 119.914 -0.376 0.000 2.394 26 V HA 0.386 4.506 4.120 0.000 0.000 0.282 26 V C -0.105 175.834 176.094 -0.258 0.000 1.031 26 V CA -0.632 61.491 62.300 -0.295 0.000 0.881 26 V CB 1.631 33.292 31.823 -0.271 0.000 0.982 26 V HN 0.673 nan 8.190 nan 0.000 0.451 27 L N 5.946 127.045 121.223 -0.207 0.000 2.281 27 L HA 0.472 4.812 4.340 0.000 0.000 0.285 27 L C -0.468 176.309 176.870 -0.156 0.000 1.074 27 L CA 0.043 54.817 54.840 -0.110 0.000 0.817 27 L CB 1.034 43.038 42.059 -0.091 0.000 1.168 27 L HN 0.649 nan 8.230 nan 0.000 0.434 28 L N 5.130 126.279 121.223 -0.123 0.000 2.283 28 L HA 0.505 4.845 4.340 0.000 0.000 0.281 28 L C -0.242 176.571 176.870 -0.095 0.000 1.033 28 L CA 0.465 55.187 54.840 -0.196 0.000 0.848 28 L CB 1.057 42.958 42.059 -0.263 0.000 1.226 28 L HN 0.676 nan 8.230 nan 0.000 0.429 29 S N 3.172 118.838 115.700 -0.056 0.000 2.549 29 S HA 0.989 5.459 4.470 0.000 0.000 0.297 29 S C -0.247 174.378 174.600 0.041 0.000 1.115 29 S CA 0.167 58.389 58.200 0.038 0.000 1.059 29 S CB 1.248 64.549 63.200 0.168 0.000 1.046 29 S HN 1.064 nan 8.310 nan 0.000 0.506 30 G N 1.524 110.345 108.800 0.037 0.000 2.355 30 G HA2 0.489 4.449 3.960 0.000 0.000 0.296 30 G HA3 0.489 4.449 3.960 0.000 0.000 0.296 30 G C -0.231 174.684 174.900 0.025 0.000 1.507 30 G CA -0.207 44.913 45.100 0.034 0.000 0.823 30 G HN 0.999 nan 8.290 nan 0.000 0.569 31 G N -0.275 108.538 108.800 0.023 0.000 2.553 31 G HA2 0.693 4.653 3.960 0.000 0.000 0.278 31 G HA3 0.693 4.653 3.960 0.000 0.000 0.278 31 G C -2.132 172.788 174.900 0.034 0.000 1.349 31 G CA -0.942 44.170 45.100 0.019 0.000 1.037 31 G HN 0.592 nan 8.290 nan 0.000 0.508 32 P HA 0.172 nan 4.420 nan 0.000 0.271 32 P C 0.616 177.947 177.300 0.053 0.000 1.216 32 P CA 1.165 64.290 63.100 0.042 0.000 0.776 32 P CB 1.012 32.733 31.700 0.034 0.000 0.881 33 G N 2.733 111.574 108.800 0.068 0.000 2.160 33 G HA2 -0.275 3.685 3.960 0.000 0.000 0.251 33 G HA3 -0.275 3.685 3.960 0.000 0.000 0.251 33 G C 0.678 175.638 174.900 0.100 0.000 1.008 33 G CA 0.617 45.766 45.100 0.081 0.000 0.724 33 G HN 0.683 nan 8.290 nan 0.000 0.514 34 T N -2.579 112.044 114.554 0.114 0.000 3.100 34 T HA 0.433 4.783 4.350 0.000 0.000 0.253 34 T C 2.145 177.003 174.700 0.265 0.000 1.118 34 T CA 1.312 63.510 62.100 0.163 0.000 1.058 34 T CB 0.462 69.413 68.868 0.140 0.000 0.953 34 T HN 2.140 nan 8.240 nan 0.000 0.515 35 G N 1.653 110.582 108.800 0.215 0.000 2.134 35 G HA2 -0.246 3.714 3.960 0.000 0.000 0.209 35 G HA3 -0.246 3.714 3.960 0.000 0.000 0.209 35 G C 0.731 175.746 174.900 0.192 0.000 0.993 35 G CA 0.233 45.480 45.100 0.246 0.000 0.669 35 G HN 0.513 nan 8.290 nan 0.000 0.519 36 K N -0.372 120.107 120.400 0.131 0.000 2.057 36 K HA -0.047 4.273 4.320 0.000 0.000 0.207 36 K C 2.568 179.264 176.600 0.161 0.000 1.049 36 K CA 1.771 58.109 56.287 0.085 0.000 0.931 36 K CB -0.292 32.233 32.500 0.041 0.000 0.714 36 K HN 0.337 nan 8.250 nan 0.000 0.440 37 T N 1.930 116.590 114.554 0.176 0.000 2.708 37 T HA -0.091 4.259 4.350 0.000 0.000 0.266 37 T C 1.974 176.817 174.700 0.238 0.000 1.037 37 T CA 1.145 63.384 62.100 0.231 0.000 1.146 37 T CB -0.202 68.796 68.868 0.216 0.000 0.865 37 T HN 0.125 nan 8.240 nan 0.000 0.435 38 I N 0.241 120.921 120.570 0.183 0.000 2.226 38 I HA -0.138 4.032 4.170 0.000 0.000 0.245 38 I C 2.136 178.337 176.117 0.140 0.000 1.100 38 I CA 1.288 62.653 61.300 0.109 0.000 1.374 38 I CB -0.391 37.584 38.000 -0.042 0.000 1.057 38 I HN 0.139 nan 8.210 nan 0.000 0.413 39 F N 2.040 121.994 119.950 0.007 0.000 2.095 39 F HA -0.300 4.227 4.527 0.000 0.000 0.298 39 F C 2.888 178.693 175.800 0.008 0.000 1.104 39 F CA 1.915 59.892 58.000 -0.039 0.000 1.232 39 F CB -0.482 38.459 39.000 -0.098 0.000 0.987 39 F HN 0.133 nan 8.300 nan 0.000 0.475 40 S N -0.470 115.479 115.700 0.416 0.000 2.402 40 S HA -0.220 4.250 4.470 0.000 0.000 0.229 40 S C 1.834 176.639 174.600 0.341 0.000 1.021 40 S CA 1.199 59.624 58.200 0.376 0.000 0.974 40 S CB -0.790 62.598 63.200 0.313 0.000 0.800 40 S HN 0.649 nan 8.310 nan 0.000 0.484 41 Q N 0.701 120.640 119.800 0.231 0.000 2.123 41 Q HA -0.057 4.283 4.340 0.000 0.000 0.199 41 Q C 2.450 178.281 176.000 -0.281 0.000 0.966 41 Q CA 1.285 57.141 55.803 0.088 0.000 0.845 41 Q CB -0.251 28.552 28.738 0.109 0.000 0.907 41 Q HN 0.709 nan 8.270 nan 0.000 0.439 42 Q N 0.046 119.577 119.800 -0.449 0.000 2.124 42 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 42 Q C 1.800 177.591 176.000 -0.348 0.000 0.977 42 Q CA 1.093 56.451 55.803 -0.741 0.000 0.850 42 Q CB -0.042 28.431 28.738 -0.440 0.000 0.901 42 Q HN 0.365 nan 8.270 nan 0.000 0.429 43 F N 0.464 120.227 119.950 -0.311 0.000 2.134 43 F HA -0.171 4.356 4.527 0.000 0.000 0.299 43 F C 1.470 177.183 175.800 -0.146 0.000 1.097 43 F CA 1.247 59.120 58.000 -0.211 0.000 1.264 43 F CB -0.145 38.796 39.000 -0.100 0.000 1.001 43 F HN 0.026 nan 8.300 nan 0.000 0.479 44 L N -0.842 120.257 121.223 -0.207 0.000 2.044 44 L HA -0.208 4.132 4.340 0.000 0.000 0.205 44 L C 2.581 179.275 176.870 -0.293 0.000 1.075 44 L CA 1.344 56.031 54.840 -0.256 0.000 0.747 44 L CB -1.131 41.011 42.059 0.139 0.000 0.903 44 L HN 0.455 nan 8.230 nan 0.000 0.435 45 W N 1.894 122.892 121.300 -0.503 0.000 2.317 45 W HA -0.271 4.389 4.660 0.000 0.000 0.318 45 W C 2.237 178.456 176.519 -0.501 0.000 1.227 45 W CA 1.880 58.850 57.345 -0.624 0.000 1.269 45 W CB -0.300 28.500 29.460 -1.100 0.000 1.155 45 W HN 0.284 nan 8.180 nan 0.000 0.484 46 N N 0.313 118.759 118.700 -0.424 0.000 2.205 46 N HA -0.138 4.602 4.740 0.000 0.000 0.186 46 N C 1.856 177.111 175.510 -0.425 0.000 1.015 46 N CA 1.848 54.671 53.050 -0.378 0.000 0.862 46 N CB -1.242 37.115 38.487 -0.218 0.000 0.986 46 N HN 0.313 nan 8.380 nan 0.000 0.429 47 G N 1.368 109.887 108.800 -0.469 0.000 2.402 47 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 47 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 47 G C 1.681 176.336 174.900 -0.408 0.000 1.162 47 G CA 0.270 45.114 45.100 -0.427 0.000 0.777 47 G HN 0.228 nan 8.290 nan 0.000 0.539 48 L N 0.152 121.041 121.223 -0.557 0.000 2.083 48 L HA -0.057 4.283 4.340 0.000 0.000 0.209 48 L C 2.807 179.350 176.870 -0.546 0.000 1.083 48 L CA 0.981 55.430 54.840 -0.651 0.000 0.752 48 L CB -0.312 41.001 42.059 -1.244 0.000 0.899 48 L HN 0.077 nan 8.230 nan 0.000 0.433 49 K N 0.610 120.621 120.400 -0.649 0.000 2.280 49 K HA -0.090 4.230 4.320 0.000 0.000 0.202 49 K C 1.527 178.000 176.600 -0.212 0.000 1.047 49 K CA 1.102 57.148 56.287 -0.402 0.000 0.942 49 K CB -0.129 32.120 32.500 -0.417 0.000 0.739 49 K HN 0.523 nan 8.250 nan 0.000 0.457 50 M N -2.513 116.959 119.600 -0.215 0.000 2.576 50 M HA 0.366 4.846 4.480 0.000 0.000 0.322 50 M C 0.433 176.667 176.300 -0.109 0.000 1.184 50 M CA 0.193 55.411 55.300 -0.136 0.000 0.967 50 M CB 0.657 33.179 32.600 -0.129 0.000 1.372 50 M HN 0.072 nan 8.290 nan 0.000 0.509 51 G N 1.253 109.992 108.800 -0.102 0.000 2.147 51 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 51 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 51 G C -0.593 174.262 174.900 -0.075 0.000 1.005 51 G CA 0.068 45.130 45.100 -0.063 0.000 0.713 51 G HN 0.689 nan 8.290 nan 0.000 0.515 52 E N 0.889 121.015 120.200 -0.123 0.000 2.114 52 E HA 0.368 4.718 4.350 0.000 0.000 0.266 52 E C -2.618 173.904 176.600 -0.130 0.000 0.896 52 E CA -2.113 54.212 56.400 -0.125 0.000 0.750 52 E CB 1.730 31.334 29.700 -0.160 0.000 1.121 52 E HN 0.135 nan 8.360 nan 0.000 0.413 53 P HA 0.014 nan 4.420 nan 0.000 0.265 53 P C -0.273 176.961 177.300 -0.109 0.000 1.193 53 P CA 0.107 63.172 63.100 -0.060 0.000 0.765 53 P CB 0.787 32.464 31.700 -0.038 0.000 0.823 54 G N 2.177 110.911 108.800 -0.110 0.000 2.533 54 G HA2 0.760 4.720 3.960 0.000 0.000 0.304 54 G HA3 0.760 4.720 3.960 0.000 0.000 0.304 54 G C -1.465 173.166 174.900 -0.449 0.000 1.263 54 G CA -0.647 44.339 45.100 -0.190 0.000 0.964 54 G HN 0.387 nan 8.290 nan 0.000 0.479 55 I N 0.527 120.868 120.570 -0.381 0.000 2.499 55 I HA 0.253 4.424 4.170 0.000 0.000 0.288 55 I C -1.635 174.337 176.117 -0.241 0.000 1.048 55 I CA -0.795 60.223 61.300 -0.470 0.000 1.062 55 I CB 2.536 40.340 38.000 -0.327 0.000 1.238 55 I HN 0.524 nan 8.210 nan 0.000 0.426 56 Y N 6.925 127.004 120.300 -0.368 0.000 2.356 56 Y HA 0.523 5.073 4.550 0.000 0.000 0.334 56 Y C -0.745 175.119 175.900 -0.060 0.000 0.958 56 Y CA -0.667 57.396 58.100 -0.060 0.000 1.196 56 Y CB 1.281 39.841 38.460 0.167 0.000 1.137 56 Y HN 0.241 nan 8.280 nan 0.000 0.485 57 V N 6.727 126.465 119.914 -0.294 0.000 2.368 57 V HA 0.557 4.677 4.120 0.000 0.000 0.266 57 V C 0.184 176.141 176.094 -0.229 0.000 1.045 57 V CA -0.523 61.655 62.300 -0.203 0.000 0.899 57 V CB 0.438 32.155 31.823 -0.175 0.000 1.006 57 V HN 0.908 nan 8.190 nan 0.000 0.470 58 A N 5.216 128.036 122.820 0.001 0.000 2.289 58 A HA 0.768 5.088 4.320 0.000 0.000 0.298 58 A C 0.179 177.831 177.584 0.113 0.000 1.208 58 A CA -0.247 51.848 52.037 0.097 0.000 0.845 58 A CB 0.633 19.777 19.000 0.240 0.000 1.125 58 A HN 0.806 nan 8.150 nan 0.000 0.517 59 L N 1.067 122.351 121.223 0.101 0.000 2.878 59 L HA 0.243 4.583 4.340 0.000 0.000 0.253 59 L C 1.405 178.414 176.870 0.232 0.000 1.135 59 L CA 0.430 55.372 54.840 0.170 0.000 0.943 59 L CB 0.372 42.471 42.059 0.067 0.000 1.307 59 L HN 0.630 nan 8.230 nan 0.000 0.545 60 E N -0.630 119.629 120.200 0.098 0.000 2.372 60 E HA 0.267 4.617 4.350 0.000 0.000 0.201 60 E C 0.312 176.742 176.600 -0.283 0.000 0.938 60 E CA 0.331 56.754 56.400 0.039 0.000 0.944 60 E CB 1.004 30.726 29.700 0.036 0.000 0.937 60 E HN 0.156 nan 8.360 nan 0.000 0.495 61 E N -0.039 119.850 120.200 -0.518 0.000 2.408 61 E HA 0.175 4.525 4.350 0.000 0.000 0.275 61 E C -1.046 175.034 176.600 -0.867 0.000 0.935 61 E CA -0.622 55.259 56.400 -0.866 0.000 0.775 61 E CB 1.917 31.447 29.700 -0.284 0.000 1.277 61 E HN 0.050 nan 8.360 nan 0.000 0.455 62 H N 2.496 121.085 119.070 -0.801 0.000 2.683 62 H HA 0.132 4.689 4.556 0.000 0.000 0.339 62 H C -1.743 173.579 175.328 -0.010 0.000 1.081 62 H CA -1.351 54.631 56.048 -0.110 0.000 1.432 62 H CB 1.292 31.146 29.762 0.154 0.000 1.462 62 H HN 0.087 nan 8.280 nan 0.000 0.557 63 P HA -0.221 nan 4.420 nan 0.000 0.218 63 P C 1.678 179.113 177.300 0.225 0.000 1.152 63 P CA 1.064 64.219 63.100 0.092 0.000 0.857 63 P CB 0.325 32.032 31.700 0.012 0.000 0.787 64 V N -0.931 119.266 119.914 0.472 0.000 2.295 64 V HA -0.283 3.837 4.120 0.000 0.000 0.246 64 V C 2.428 178.595 176.094 0.122 0.000 1.049 64 V CA 1.966 64.410 62.300 0.241 0.000 1.024 64 V CB -1.202 30.701 31.823 0.133 0.000 0.648 64 V HN 0.078 nan 8.190 nan 0.000 0.447 65 Q N -0.402 119.464 119.800 0.109 0.000 2.124 65 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 65 Q C 2.159 178.168 176.000 0.016 0.000 0.977 65 Q CA 1.564 57.388 55.803 0.035 0.000 0.850 65 Q CB -0.647 28.096 28.738 0.007 0.000 0.901 65 Q HN 0.557 nan 8.270 nan 0.000 0.429 66 V N 0.653 120.577 119.914 0.017 0.000 2.295 66 V HA -0.308 3.812 4.120 0.000 0.000 0.246 66 V C 2.133 178.207 176.094 -0.033 0.000 1.049 66 V CA 2.058 64.335 62.300 -0.039 0.000 1.024 66 V CB -0.538 31.228 31.823 -0.094 0.000 0.648 66 V HN 0.339 nan 8.190 nan 0.000 0.447 67 R N -0.352 120.152 120.500 0.007 0.000 2.096 67 R HA -0.207 4.133 4.340 0.000 0.000 0.240 67 R C 2.476 178.772 176.300 -0.007 0.000 1.139 67 R CA 1.676 57.779 56.100 0.006 0.000 0.952 67 R CB -0.491 29.836 30.300 0.046 0.000 0.854 67 R HN 0.546 nan 8.270 nan 0.000 0.436 68 Q N 0.747 120.544 119.800 -0.004 0.000 1.985 68 Q HA -0.174 4.166 4.340 0.000 0.000 0.207 68 Q C 1.873 177.843 176.000 -0.051 0.000 0.996 68 Q CA 1.545 57.331 55.803 -0.029 0.000 0.851 68 Q CB -0.659 28.064 28.738 -0.024 0.000 0.921 68 Q HN 0.370 nan 8.270 nan 0.000 0.418 69 N N 0.461 119.143 118.700 -0.029 0.000 2.096 69 N HA -0.178 4.562 4.740 0.000 0.000 0.195 69 N C 1.830 177.366 175.510 0.043 0.000 1.017 69 N CA 1.543 54.587 53.050 -0.010 0.000 0.870 69 N CB -0.409 38.107 38.487 0.048 0.000 1.024 69 N HN 0.321 nan 8.380 nan 0.000 0.434 70 M N 0.081 119.729 119.600 0.080 0.000 2.229 70 M HA -0.007 4.473 4.480 0.000 0.000 0.264 70 M C 2.133 178.428 176.300 -0.010 0.000 1.063 70 M CA 1.057 56.472 55.300 0.193 0.000 1.114 70 M CB -0.157 32.543 32.600 0.166 0.000 1.387 70 M HN 0.161 nan 8.290 nan 0.000 0.420 71 A N -0.173 122.593 122.820 -0.089 0.000 1.930 71 A HA -0.185 4.135 4.320 0.000 0.000 0.217 71 A C 1.952 179.366 177.584 -0.282 0.000 1.175 71 A CA 1.412 53.350 52.037 -0.165 0.000 0.627 71 A CB -0.525 18.412 19.000 -0.106 0.000 0.815 71 A HN 0.376 nan 8.150 nan 0.000 0.443 72 Q N -1.442 118.158 119.800 -0.333 0.000 2.364 72 Q HA -0.030 4.310 4.340 0.000 0.000 0.209 72 Q C 0.729 176.295 176.000 -0.723 0.000 0.977 72 Q CA 1.130 56.639 55.803 -0.491 0.000 0.885 72 Q CB -0.370 28.035 28.738 -0.554 0.000 0.941 72 Q HN 0.715 nan 8.270 nan 0.000 0.464 73 F N -1.550 117.993 119.950 -0.679 0.000 2.693 73 F HA 0.317 4.844 4.527 0.000 0.000 0.303 73 F C 1.350 176.367 175.800 -1.306 0.000 1.097 73 F CA 0.386 57.715 58.000 -1.117 0.000 1.330 73 F CB 0.637 38.492 39.000 -1.909 0.000 1.067 73 F HN 0.065 nan 8.300 nan 0.000 0.565 74 G N -0.819 107.544 108.800 -0.728 0.000 2.132 74 G HA2 -0.250 3.710 3.960 0.000 0.000 0.228 74 G HA3 -0.250 3.710 3.960 0.000 0.000 0.228 74 G C -0.389 174.134 174.900 -0.628 0.000 1.000 74 G CA -0.422 44.357 45.100 -0.536 0.000 0.693 74 G HN 0.208 nan 8.290 nan 0.000 0.515 75 W N 1.415 122.265 121.300 -0.750 0.000 2.416 75 W HA 0.539 5.199 4.660 0.000 0.000 0.294 75 W C -0.269 175.807 176.519 -0.739 0.000 0.966 75 W CA -2.093 54.327 57.345 -1.542 0.000 1.686 75 W CB 0.092 28.749 29.460 -1.339 0.000 1.612 75 W HN 0.298 nan 8.180 nan 0.000 0.420 76 D N 1.120 121.425 120.400 -0.159 0.000 2.339 76 D HA 0.178 4.818 4.640 0.000 0.000 0.241 76 D C 1.040 177.557 176.300 0.362 0.000 1.183 76 D CA -0.103 53.964 54.000 0.112 0.000 0.859 76 D CB 1.539 42.413 40.800 0.125 0.000 1.067 76 D HN 0.091 nan 8.370 nan 0.000 0.484 77 V N 2.208 122.222 119.914 0.166 0.000 3.306 77 V HA 0.011 4.131 4.120 0.000 0.000 0.264 77 V C 2.181 178.367 176.094 0.153 0.000 1.149 77 V CA 0.658 62.997 62.300 0.065 0.000 1.143 77 V CB -0.732 30.788 31.823 -0.505 0.000 0.767 77 V HN 0.504 nan 8.190 nan 0.000 0.476 78 K N 1.433 121.914 120.400 0.135 0.000 2.020 78 K HA -0.151 4.169 4.320 0.000 0.000 0.212 78 K C -0.065 176.612 176.600 0.129 0.000 1.050 78 K CA 2.300 58.661 56.287 0.123 0.000 0.929 78 K CB -1.242 31.314 32.500 0.092 0.000 0.714 78 K HN 0.456 nan 8.250 nan 0.000 0.443 79 P HA -0.180 nan 4.420 nan 0.000 0.214 79 P C 0.858 178.139 177.300 -0.032 0.000 1.163 79 P CA 1.576 64.677 63.100 0.002 0.000 0.889 79 P CB -0.178 31.475 31.700 -0.079 0.000 0.790 80 Y N 0.170 120.501 120.300 0.051 0.000 2.293 80 Y HA -0.130 4.420 4.550 0.000 0.000 0.291 80 Y C 2.379 178.358 175.900 0.132 0.000 1.137 80 Y CA 1.136 59.274 58.100 0.063 0.000 1.202 80 Y CB -1.088 37.393 38.460 0.035 0.000 0.990 80 Y HN 0.099 nan 8.280 nan 0.000 0.537 81 E N 0.299 120.685 120.200 0.310 0.000 2.153 81 E HA -0.233 4.117 4.350 0.000 0.000 0.194 81 E C 1.910 178.626 176.600 0.193 0.000 0.988 81 E CA 1.446 58.025 56.400 0.299 0.000 0.811 81 E CB -0.187 29.685 29.700 0.286 0.000 0.746 81 E HN 0.751 nan 8.360 nan 0.000 0.466 82 E N 0.746 121.025 120.200 0.133 0.000 2.230 82 E HA -0.070 4.280 4.350 0.000 0.000 0.192 82 E C 1.588 178.226 176.600 0.065 0.000 0.987 82 E CA 0.537 56.989 56.400 0.087 0.000 0.841 82 E CB 0.114 29.848 29.700 0.057 0.000 0.783 82 E HN -0.104 nan 8.360 nan 0.000 0.481 83 K N 0.562 120.996 120.400 0.056 0.000 2.458 83 K HA 0.088 4.408 4.320 0.000 0.000 0.194 83 K C 0.766 177.406 176.600 0.067 0.000 1.024 83 K CA 0.630 56.937 56.287 0.032 0.000 1.108 83 K CB 0.474 32.959 32.500 -0.025 0.000 0.846 83 K HN 0.382 nan 8.250 nan 0.000 0.518 84 G N 1.823 110.686 108.800 0.105 0.000 2.221 84 G HA2 -0.281 3.679 3.960 0.000 0.000 0.265 84 G HA3 -0.281 3.679 3.960 0.000 0.000 0.265 84 G C 0.612 175.581 174.900 0.115 0.000 1.041 84 G CA 0.585 45.751 45.100 0.110 0.000 0.807 84 G HN 0.341 nan 8.290 nan 0.000 0.502 85 M N -1.884 117.819 119.600 0.173 0.000 2.379 85 M HA 0.431 4.911 4.480 0.000 0.000 0.265 85 M C 0.471 176.902 176.300 0.218 0.000 1.095 85 M CA 0.342 55.751 55.300 0.182 0.000 1.075 85 M CB 0.744 33.501 32.600 0.262 0.000 1.443 85 M HN 0.279 nan 8.290 nan 0.000 0.519 86 F N 0.468 120.477 119.950 0.098 0.000 2.613 86 F HA 0.725 5.252 4.527 0.000 0.000 0.310 86 F C -1.673 174.189 175.800 0.103 0.000 1.085 86 F CA -0.870 57.171 58.000 0.069 0.000 0.945 86 F CB 1.512 40.559 39.000 0.078 0.000 1.298 86 F HN -0.160 nan 8.300 nan 0.000 0.455 87 A N 5.737 128.227 122.820 -0.550 0.000 2.566 87 A HA 0.714 5.034 4.320 0.000 0.000 0.297 87 A C -1.741 175.646 177.584 -0.329 0.000 1.059 87 A CA -0.794 51.147 52.037 -0.159 0.000 0.691 87 A CB 1.603 20.566 19.000 -0.061 0.000 1.282 87 A HN 0.629 nan 8.150 nan 0.000 0.401 88 M N 2.090 121.746 119.600 0.094 0.000 2.300 88 M HA 0.451 4.931 4.480 0.000 0.000 0.348 88 M C -0.774 175.587 176.300 0.101 0.000 1.151 88 M CA -0.599 54.788 55.300 0.146 0.000 1.046 88 M CB 1.391 34.152 32.600 0.268 0.000 1.647 88 M HN 0.388 nan 8.290 nan 0.000 0.451 89 V N 2.469 122.393 119.914 0.016 0.000 2.357 89 V HA 0.166 4.286 4.120 0.000 0.000 0.284 89 V C -0.326 175.750 176.094 -0.031 0.000 1.018 89 V CA -0.783 61.492 62.300 -0.042 0.000 0.841 89 V CB 1.661 33.354 31.823 -0.217 0.000 0.991 89 V HN 0.693 nan 8.190 nan 0.000 0.437 90 D N 4.732 125.107 120.400 -0.041 0.000 2.374 90 D HA 0.427 5.067 4.640 0.000 0.000 0.240 90 D C 0.469 176.751 176.300 -0.030 0.000 1.229 90 D CA 0.034 54.002 54.000 -0.054 0.000 0.895 90 D CB 1.446 42.172 40.800 -0.123 0.000 1.046 90 D HN 0.639 nan 8.370 nan 0.000 0.498 91 A N 3.736 126.583 122.820 0.046 0.000 2.606 91 A HA 0.169 4.489 4.320 0.000 0.000 0.290 91 A C 0.559 178.240 177.584 0.162 0.000 1.174 91 A CA -0.534 51.558 52.037 0.092 0.000 0.958 91 A CB -0.345 18.759 19.000 0.174 0.000 1.194 91 A HN 0.523 nan 8.150 nan 0.000 0.526 92 F N 0.765 120.710 119.950 -0.007 0.000 2.387 92 F HA 0.022 4.549 4.527 0.000 0.000 0.278 92 F C 2.498 178.319 175.800 0.035 0.000 1.010 92 F CA 2.128 60.138 58.000 0.016 0.000 1.236 92 F CB -0.537 38.475 39.000 0.020 0.000 1.137 92 F HN 0.206 nan 8.300 nan 0.000 0.604 93 T N 0.008 114.395 114.554 -0.278 0.000 2.680 93 T HA -0.321 4.029 4.350 0.000 0.000 0.268 93 T C 2.114 176.668 174.700 -0.244 0.000 1.033 93 T CA 1.781 63.680 62.100 -0.335 0.000 1.152 93 T CB -1.514 67.349 68.868 -0.008 0.000 0.859 93 T HN 0.378 nan 8.240 nan 0.000 0.452 94 A N 1.762 124.513 122.820 -0.115 0.000 1.986 94 A HA 0.159 4.479 4.320 0.000 0.000 0.220 94 A C 2.760 180.287 177.584 -0.094 0.000 1.171 94 A CA 1.894 53.898 52.037 -0.055 0.000 0.640 94 A CB -1.617 17.383 19.000 -0.000 0.000 0.811 94 A HN 0.719 nan 8.150 nan 0.000 0.451 95 G N 0.160 108.867 108.800 -0.156 0.000 2.448 95 G HA2 -0.032 3.928 3.960 0.000 0.000 0.218 95 G HA3 -0.032 3.928 3.960 0.000 0.000 0.218 95 G C 1.463 176.263 174.900 -0.167 0.000 1.135 95 G CA 1.126 46.143 45.100 -0.137 0.000 0.784 95 G HN 0.762 nan 8.290 nan 0.000 0.543 96 I N -3.797 116.604 120.570 -0.282 0.000 2.685 96 I HA 0.525 4.695 4.170 0.000 0.000 0.251 96 I C 1.858 177.903 176.117 -0.120 0.000 1.102 96 I CA 1.106 62.281 61.300 -0.208 0.000 1.442 96 I CB 0.215 38.034 38.000 -0.302 0.000 1.194 96 I HN 0.186 nan 8.210 nan 0.000 0.448 97 G N 1.244 109.973 108.800 -0.119 0.000 3.967 97 G HA2 -0.098 3.862 3.960 0.000 0.000 0.210 97 G HA3 -0.098 3.862 3.960 0.000 0.000 0.210 97 G C 0.179 175.059 174.900 -0.033 0.000 1.127 97 G CA -0.069 44.997 45.100 -0.056 0.000 0.887 97 G HN 0.305 nan 8.290 nan 0.000 0.367 98 K N 1.253 121.635 120.400 -0.030 0.000 2.518 98 K HA 0.367 4.688 4.320 0.000 0.000 0.276 98 K C 0.392 177.010 176.600 0.030 0.000 0.974 98 K CA 1.148 57.439 56.287 0.007 0.000 0.986 98 K CB 0.545 33.060 32.500 0.025 0.000 0.901 98 K HN 0.214 nan 8.250 nan 0.000 0.497 99 S N 2.312 118.042 115.700 0.050 0.000 2.998 99 S HA 0.091 4.561 4.470 0.000 0.000 0.256 99 S C -0.175 174.475 174.600 0.083 0.000 0.970 99 S CA -0.406 57.840 58.200 0.075 0.000 1.238 99 S CB 0.170 63.406 63.200 0.060 0.000 1.170 99 S HN 0.644 nan 8.310 nan 0.000 0.663 100 K N 2.210 122.654 120.400 0.073 0.000 3.216 100 K HA 0.245 4.565 4.320 0.000 0.000 0.277 100 K C -0.178 176.478 176.600 0.094 0.000 1.246 100 K CA 0.152 56.482 56.287 0.072 0.000 1.227 100 K CB -0.156 32.373 32.500 0.049 0.000 1.487 100 K HN 0.472 nan 8.250 nan 0.000 0.341 101 E N 0.044 120.322 120.200 0.130 0.000 2.416 101 E HA 0.077 4.427 4.350 0.000 0.000 0.280 101 E C -2.020 174.700 176.600 0.200 0.000 1.055 101 E CA -0.940 55.559 56.400 0.165 0.000 0.825 101 E CB 0.808 30.606 29.700 0.163 0.000 1.312 101 E HN 0.208 nan 8.360 nan 0.000 0.452 102 Y N 2.000 122.357 120.300 0.095 0.000 2.330 102 Y HA 0.607 5.157 4.550 0.000 0.000 0.336 102 Y C -0.970 174.985 175.900 0.091 0.000 1.036 102 Y CA -0.253 57.895 58.100 0.078 0.000 1.125 102 Y CB 1.492 39.982 38.460 0.050 0.000 1.194 102 Y HN 0.553 nan 8.280 nan 0.000 0.469 103 E N 4.012 123.714 120.200 -0.830 0.000 2.321 103 E HA 0.283 4.633 4.350 0.000 0.000 0.281 103 E C -0.339 175.805 176.600 -0.760 0.000 0.910 103 E CA -0.697 55.310 56.400 -0.654 0.000 0.770 103 E CB 1.453 31.022 29.700 -0.218 0.000 1.225 103 E HN 0.621 nan 8.360 nan 0.000 0.417 104 K N 1.766 121.746 120.400 -0.701 0.000 1.988 104 K HA -0.120 4.200 4.320 0.000 0.000 0.221 104 K C 0.016 176.274 176.600 -0.570 0.000 1.053 104 K CA 1.793 57.707 56.287 -0.621 0.000 0.959 104 K CB -0.550 31.537 32.500 -0.690 0.000 0.728 104 K HN 0.421 nan 8.250 nan 0.000 0.447 105 Y N -0.017 120.187 120.300 -0.160 0.000 2.341 105 Y HA 0.479 5.029 4.550 0.000 0.000 0.340 105 Y C -0.025 175.758 175.900 -0.195 0.000 0.997 105 Y CA -0.917 57.087 58.100 -0.161 0.000 1.149 105 Y CB 0.744 39.113 38.460 -0.152 0.000 1.171 105 Y HN 0.068 nan 8.280 nan 0.000 0.494 106 I N 3.193 123.697 120.570 -0.109 0.000 2.644 106 I HA 0.504 4.674 4.170 0.000 0.000 0.291 106 I C -1.738 174.152 176.117 -0.378 0.000 1.180 106 I CA -0.968 60.201 61.300 -0.218 0.000 1.040 106 I CB 1.502 39.366 38.000 -0.227 0.000 1.255 106 I HN 0.266 nan 8.210 nan 0.000 0.422 107 V N 7.417 127.165 119.914 -0.277 0.000 2.348 107 V HA 0.252 4.372 4.120 0.000 0.000 0.270 107 V C 0.587 176.560 176.094 -0.201 0.000 1.037 107 V CA -0.126 62.038 62.300 -0.228 0.000 0.872 107 V CB 0.802 32.590 31.823 -0.059 0.000 1.002 107 V HN 0.826 nan 8.190 nan 0.000 0.464 108 H N 1.642 120.725 119.070 0.021 0.000 2.395 108 H HA 0.024 4.580 4.556 0.000 0.000 0.299 108 H C 0.529 175.866 175.328 0.015 0.000 1.070 108 H CA 1.264 57.321 56.048 0.015 0.000 1.356 108 H CB 0.417 30.187 29.762 0.014 0.000 1.401 108 H HN 0.628 nan 8.280 nan 0.000 0.524 109 D N -0.746 119.731 120.400 0.129 0.000 2.696 109 D HA 0.147 4.787 4.640 0.000 0.000 0.251 109 D C -0.008 176.333 176.300 0.069 0.000 1.188 109 D CA -0.381 53.668 54.000 0.083 0.000 0.876 109 D CB 1.501 42.347 40.800 0.077 0.000 1.334 109 D HN 0.041 nan 8.370 nan 0.000 0.540 110 L N 2.410 123.660 121.223 0.045 0.000 2.592 110 L HA 0.094 4.434 4.340 0.000 0.000 0.227 110 L C 1.730 178.599 176.870 -0.000 0.000 1.127 110 L CA 0.249 55.107 54.840 0.031 0.000 0.884 110 L CB 0.052 42.114 42.059 0.006 0.000 1.065 110 L HN 0.426 nan 8.230 nan 0.000 0.457 111 T N -0.356 114.205 114.554 0.010 0.000 2.977 111 T HA -0.085 4.266 4.350 0.000 0.000 0.271 111 T C 0.471 175.173 174.700 0.004 0.000 1.105 111 T CA 0.864 62.965 62.100 0.003 0.000 1.116 111 T CB -0.364 68.510 68.868 0.010 0.000 0.878 111 T HN 0.491 nan 8.240 nan 0.000 0.509 112 D N -0.112 120.298 120.400 0.016 0.000 2.819 112 D HA 0.178 4.818 4.640 0.000 0.000 0.232 112 D C 0.319 176.638 176.300 0.031 0.000 1.160 112 D CA -0.794 53.218 54.000 0.019 0.000 0.858 112 D CB 1.711 42.529 40.800 0.030 0.000 1.610 112 D HN -0.074 nan 8.370 nan 0.000 0.481 113 I N 1.845 122.423 120.570 0.013 0.000 3.444 113 I HA -0.010 4.160 4.170 0.000 0.000 0.287 113 I C 2.078 178.255 176.117 0.100 0.000 1.302 113 I CA 0.361 61.675 61.300 0.023 0.000 1.368 113 I CB -0.316 37.667 38.000 -0.029 0.000 1.048 113 I HN 0.351 nan 8.210 nan 0.000 0.487 114 R N 0.248 120.794 120.500 0.076 0.000 2.062 114 R HA -0.167 4.173 4.340 0.000 0.000 0.231 114 R C 2.200 178.552 176.300 0.086 0.000 1.136 114 R CA 1.828 57.971 56.100 0.072 0.000 0.948 114 R CB -0.551 29.780 30.300 0.051 0.000 0.845 114 R HN 0.450 nan 8.270 nan 0.000 0.430 115 E N 0.282 120.536 120.200 0.091 0.000 2.072 115 E HA -0.203 4.147 4.350 0.000 0.000 0.191 115 E C 1.750 178.397 176.600 0.078 0.000 0.985 115 E CA 0.860 57.305 56.400 0.075 0.000 0.801 115 E CB -0.078 29.666 29.700 0.073 0.000 0.750 115 E HN 0.229 nan 8.360 nan 0.000 0.452 116 F N 1.532 121.464 119.950 -0.029 0.000 2.091 116 F HA -0.241 4.286 4.527 0.000 0.000 0.299 116 F C 2.032 177.804 175.800 -0.047 0.000 1.103 116 F CA 1.816 59.787 58.000 -0.049 0.000 1.228 116 F CB -0.152 38.813 39.000 -0.058 0.000 0.984 116 F HN 0.020 nan 8.300 nan 0.000 0.477 117 I N -0.131 120.562 120.570 0.204 0.000 2.394 117 I HA -0.251 3.919 4.170 0.000 0.000 0.251 117 I C 2.335 178.446 176.117 -0.009 0.000 1.136 117 I CA 1.287 62.646 61.300 0.097 0.000 1.425 117 I CB -0.567 37.504 38.000 0.119 0.000 1.079 117 I HN 0.262 nan 8.210 nan 0.000 0.425 118 E N 0.530 120.729 120.200 -0.002 0.000 2.023 118 E HA -0.202 4.148 4.350 0.000 0.000 0.196 118 E C 2.336 178.903 176.600 -0.054 0.000 1.003 118 E CA 1.692 58.084 56.400 -0.014 0.000 0.809 118 E CB -0.104 29.601 29.700 0.009 0.000 0.755 118 E HN 0.284 nan 8.360 nan 0.000 0.449 119 V N 1.514 121.370 119.914 -0.096 0.000 2.407 119 V HA -0.242 3.878 4.120 0.000 0.000 0.248 119 V C 2.368 178.323 176.094 -0.231 0.000 1.055 119 V CA 1.264 63.491 62.300 -0.121 0.000 1.049 119 V CB -0.436 31.293 31.823 -0.157 0.000 0.662 119 V HN 0.213 nan 8.190 nan 0.000 0.455 120 L N 0.134 121.180 121.223 -0.296 0.000 2.056 120 L HA -0.102 4.238 4.340 0.000 0.000 0.207 120 L C 2.589 179.333 176.870 -0.210 0.000 1.078 120 L CA 1.861 56.512 54.840 -0.314 0.000 0.749 120 L CB -0.605 41.282 42.059 -0.285 0.000 0.901 120 L HN 0.149 nan 8.230 nan 0.000 0.433 121 R N -1.079 119.345 120.500 -0.126 0.000 2.081 121 R HA -0.206 4.134 4.340 0.000 0.000 0.235 121 R C 2.309 178.559 176.300 -0.083 0.000 1.131 121 R CA 1.515 57.568 56.100 -0.078 0.000 0.960 121 R CB -0.376 29.903 30.300 -0.035 0.000 0.856 121 R HN 0.387 nan 8.270 nan 0.000 0.436 122 Q N 0.634 120.390 119.800 -0.073 0.000 2.084 122 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 122 Q C 1.879 177.832 176.000 -0.079 0.000 0.978 122 Q CA 2.087 57.881 55.803 -0.016 0.000 0.844 122 Q CB -0.245 28.536 28.738 0.072 0.000 0.898 122 Q HN 0.339 nan 8.270 nan 0.000 0.426 123 A N 0.102 122.718 122.820 -0.340 0.000 1.898 123 A HA -0.121 4.199 4.320 0.000 0.000 0.216 123 A C 2.136 179.525 177.584 -0.324 0.000 1.181 123 A CA 1.487 53.118 52.037 -0.675 0.000 0.620 123 A CB -0.741 17.617 19.000 -1.071 0.000 0.819 123 A HN 0.472 nan 8.150 nan 0.000 0.442 124 I N -1.140 119.290 120.570 -0.233 0.000 2.286 124 I HA -0.241 3.929 4.170 0.000 0.000 0.248 124 I C 2.664 178.730 176.117 -0.086 0.000 1.115 124 I CA 1.628 62.841 61.300 -0.144 0.000 1.392 124 I CB -0.275 37.662 38.000 -0.105 0.000 1.065 124 I HN 0.307 nan 8.210 nan 0.000 0.418 125 R N 1.480 121.940 120.500 -0.065 0.000 2.070 125 R HA -0.177 4.163 4.340 0.000 0.000 0.232 125 R C 1.884 178.181 176.300 -0.005 0.000 1.138 125 R CA 1.988 58.073 56.100 -0.024 0.000 0.936 125 R CB -0.403 29.894 30.300 -0.006 0.000 0.839 125 R HN 0.220 nan 8.270 nan 0.000 0.429 126 D N 0.148 120.559 120.400 0.017 0.000 2.116 126 D HA -0.187 4.453 4.640 0.000 0.000 0.193 126 D C 1.686 178.011 176.300 0.041 0.000 0.998 126 D CA 2.049 56.086 54.000 0.061 0.000 0.836 126 D CB -0.201 40.698 40.800 0.165 0.000 0.951 126 D HN 0.613 nan 8.370 nan 0.000 0.449 127 I N -2.929 117.645 120.570 0.006 0.000 4.018 127 I HA 0.222 4.392 4.170 0.000 0.000 0.337 127 I C -0.232 175.874 176.117 -0.018 0.000 1.327 127 I CA -0.103 61.200 61.300 0.004 0.000 1.100 127 I CB 0.037 38.034 38.000 -0.005 0.000 1.025 127 I HN -0.204 nan 8.210 nan 0.000 0.396 128 N N 2.172 120.855 118.700 -0.028 0.000 2.727 128 N HA -0.198 4.542 4.740 0.000 0.000 0.251 128 N C 0.174 175.656 175.510 -0.046 0.000 1.040 128 N CA 0.685 53.717 53.050 -0.030 0.000 0.712 128 N CB -0.979 37.497 38.487 -0.017 0.000 0.912 128 N HN 0.720 nan 8.380 nan 0.000 0.545 129 A N 0.523 123.302 122.820 -0.069 0.000 2.565 129 A HA 0.108 4.428 4.320 0.000 0.000 0.237 129 A C 1.216 178.761 177.584 -0.065 0.000 1.053 129 A CA 0.855 52.840 52.037 -0.086 0.000 0.755 129 A CB 0.325 19.255 19.000 -0.117 0.000 0.980 129 A HN 0.570 nan 8.150 nan 0.000 0.506 130 K N 0.895 121.252 120.400 -0.072 0.000 2.436 130 K HA 0.112 4.432 4.320 0.000 0.000 0.198 130 K C 0.168 176.739 176.600 -0.048 0.000 1.174 130 K CA 0.399 56.652 56.287 -0.057 0.000 0.951 130 K CB 0.549 33.008 32.500 -0.069 0.000 1.040 130 K HN 0.725 nan 8.250 nan 0.000 0.536 131 R N 1.107 121.558 120.500 -0.081 0.000 2.621 131 R HA 0.502 4.842 4.340 0.000 0.000 0.292 131 R C -1.267 175.031 176.300 -0.003 0.000 0.969 131 R CA -0.652 55.419 56.100 -0.048 0.000 0.887 131 R CB 2.595 32.708 30.300 -0.311 0.000 1.180 131 R HN -0.196 nan 8.270 nan 0.000 0.450 132 V N 2.578 122.570 119.914 0.130 0.000 2.760 132 V HA 0.465 4.586 4.120 0.000 0.000 0.309 132 V C -0.687 175.529 176.094 0.203 0.000 1.077 132 V CA -0.879 61.481 62.300 0.100 0.000 0.910 132 V CB 2.433 34.295 31.823 0.065 0.000 1.008 132 V HN 0.442 nan 8.190 nan 0.000 0.424 133 V N 4.238 124.226 119.914 0.124 0.000 2.588 133 V HA 0.554 4.674 4.120 0.000 0.000 0.304 133 V C -0.622 175.417 176.094 -0.092 0.000 1.042 133 V CA -0.563 61.793 62.300 0.094 0.000 0.877 133 V CB 2.269 34.174 31.823 0.137 0.000 0.996 133 V HN 0.633 nan 8.190 nan 0.000 0.425 134 V N 3.603 123.499 119.914 -0.031 0.000 2.326 134 V HA 0.491 4.611 4.120 0.000 0.000 0.281 134 V C -0.812 175.172 176.094 -0.183 0.000 1.015 134 V CA -0.392 61.813 62.300 -0.158 0.000 0.823 134 V CB 1.605 33.281 31.823 -0.244 0.000 1.009 134 V HN 0.892 nan 8.190 nan 0.000 0.436 135 D N 3.730 123.970 120.400 -0.267 0.000 2.420 135 D HA 0.501 5.141 4.640 0.000 0.000 0.255 135 D C -0.362 175.879 176.300 -0.098 0.000 1.185 135 D CA -0.011 53.892 54.000 -0.161 0.000 0.904 135 D CB 1.669 42.376 40.800 -0.155 0.000 1.102 135 D HN 0.616 nan 8.370 nan 0.000 0.534 136 S N 1.507 117.152 115.700 -0.092 0.000 2.536 136 S HA 0.283 4.753 4.470 0.000 0.000 0.287 136 S C 0.959 175.417 174.600 -0.237 0.000 1.101 136 S CA -0.723 57.398 58.200 -0.131 0.000 0.950 136 S CB 1.733 64.884 63.200 -0.082 0.000 1.056 136 S HN 0.098 nan 8.310 nan 0.000 0.481 137 V N 2.958 122.694 119.914 -0.298 0.000 2.453 137 V HA -0.183 3.937 4.120 0.000 0.000 0.252 137 V C 2.217 177.897 176.094 -0.690 0.000 1.068 137 V CA 2.945 64.967 62.300 -0.463 0.000 1.070 137 V CB -1.324 30.246 31.823 -0.421 0.000 0.664 137 V HN 1.101 nan 8.190 nan 0.000 0.461 138 T N -0.489 113.762 114.554 -0.505 0.000 2.699 138 T HA -0.221 4.129 4.350 0.000 0.000 0.268 138 T C 1.785 176.083 174.700 -0.671 0.000 1.036 138 T CA 2.179 63.898 62.100 -0.635 0.000 1.147 138 T CB -0.547 68.208 68.868 -0.189 0.000 0.862 138 T HN 0.614 nan 8.240 nan 0.000 0.446 139 T N 2.129 116.439 114.554 -0.407 0.000 2.897 139 T HA 0.043 4.393 4.350 0.000 0.000 0.271 139 T C 1.784 176.280 174.700 -0.340 0.000 1.084 139 T CA 0.683 62.618 62.100 -0.276 0.000 1.123 139 T CB -0.371 68.408 68.868 -0.148 0.000 0.865 139 T HN 0.319 nan 8.240 nan 0.000 0.496 140 L N 0.253 121.156 121.223 -0.533 0.000 2.376 140 L HA -0.017 4.323 4.340 0.000 0.000 0.219 140 L C 1.569 178.263 176.870 -0.294 0.000 1.133 140 L CA 1.015 55.585 54.840 -0.451 0.000 0.816 140 L CB -0.140 41.590 42.059 -0.549 0.000 0.933 140 L HN 0.536 nan 8.230 nan 0.000 0.449 141 Y N -5.670 114.562 120.300 -0.114 0.000 2.666 141 Y HA 0.273 4.823 4.550 0.000 0.000 0.260 141 Y C 1.452 177.320 175.900 -0.054 0.000 1.089 141 Y CA -1.252 56.799 58.100 -0.081 0.000 1.246 141 Y CB -0.888 37.524 38.460 -0.080 0.000 1.353 141 Y HN -0.161 nan 8.280 nan 0.000 0.558 142 I N 2.184 122.764 120.570 0.017 0.000 2.236 142 I HA -0.293 3.877 4.170 0.000 0.000 0.249 142 I C 1.106 177.261 176.117 0.062 0.000 1.102 142 I CA 1.861 63.199 61.300 0.064 0.000 1.365 142 I CB -0.192 37.794 38.000 -0.025 0.000 1.051 142 I HN 0.353 nan 8.210 nan 0.000 0.420 143 N N 0.895 119.615 118.700 0.034 0.000 2.235 143 N HA 0.105 4.845 4.740 0.000 0.000 0.209 143 N C -0.463 175.067 175.510 0.034 0.000 1.122 143 N CA 0.197 53.262 53.050 0.025 0.000 0.845 143 N CB 0.211 38.701 38.487 0.006 0.000 1.004 143 N HN 0.505 nan 8.380 nan 0.000 0.499 144 K N 0.045 120.485 120.400 0.067 0.000 3.098 144 K HA 0.262 4.582 4.320 0.000 0.000 0.170 144 K C -2.188 174.452 176.600 0.067 0.000 1.106 144 K CA -1.103 55.219 56.287 0.058 0.000 0.864 144 K CB 1.655 34.184 32.500 0.047 0.000 1.047 144 K HN -0.176 nan 8.250 nan 0.000 0.609 145 P HA -0.210 nan 4.420 nan 0.000 0.220 145 P C 1.129 178.386 177.300 -0.071 0.000 1.148 145 P CA 1.139 64.231 63.100 -0.013 0.000 0.803 145 P CB 0.287 31.982 31.700 -0.007 0.000 0.782 146 A N -0.668 122.129 122.820 -0.037 0.000 2.121 146 A HA -0.072 4.248 4.320 0.000 0.000 0.218 146 A C 2.044 179.595 177.584 -0.054 0.000 1.154 146 A CA 1.298 53.309 52.037 -0.044 0.000 0.679 146 A CB -1.041 17.944 19.000 -0.024 0.000 0.795 146 A HN 0.048 nan 8.150 nan 0.000 0.458 147 M N -1.072 118.502 119.600 -0.045 0.000 2.510 147 M HA 0.168 4.648 4.480 0.000 0.000 0.256 147 M C 2.309 178.559 176.300 -0.084 0.000 1.132 147 M CA 0.819 56.097 55.300 -0.036 0.000 1.105 147 M CB -1.260 31.344 32.600 0.006 0.000 1.375 147 M HN 0.448 nan 8.290 nan 0.000 0.477 148 A N 1.052 123.737 122.820 -0.225 0.000 1.892 148 A HA -0.240 4.080 4.320 0.000 0.000 0.218 148 A C 2.382 179.780 177.584 -0.309 0.000 1.188 148 A CA 2.219 53.913 52.037 -0.571 0.000 0.631 148 A CB -0.784 17.520 19.000 -1.160 0.000 0.822 148 A HN 0.488 nan 8.150 nan 0.000 0.447 149 R N 0.149 120.533 120.500 -0.193 0.000 2.080 149 R HA -0.179 4.161 4.340 0.000 0.000 0.236 149 R C 2.587 178.859 176.300 -0.046 0.000 1.137 149 R CA 2.395 58.437 56.100 -0.096 0.000 0.943 149 R CB -0.400 29.862 30.300 -0.063 0.000 0.846 149 R HN 0.682 nan 8.270 nan 0.000 0.431 150 S N 0.434 116.111 115.700 -0.038 0.000 2.356 150 S HA -0.159 4.311 4.470 0.000 0.000 0.223 150 S C 2.133 176.737 174.600 0.007 0.000 1.032 150 S CA 1.442 59.636 58.200 -0.010 0.000 1.005 150 S CB -0.622 62.572 63.200 -0.009 0.000 0.867 150 S HN 0.405 nan 8.310 nan 0.000 0.449 151 I N 1.438 122.010 120.570 0.003 0.000 2.163 151 I HA -0.168 4.002 4.170 0.000 0.000 0.243 151 I C 2.376 178.526 176.117 0.054 0.000 1.085 151 I CA 1.223 62.535 61.300 0.020 0.000 1.347 151 I CB -0.464 37.566 38.000 0.050 0.000 1.044 151 I HN 0.302 nan 8.210 nan 0.000 0.408 152 I N 0.646 121.263 120.570 0.078 0.000 2.179 152 I HA -0.257 3.913 4.170 0.000 0.000 0.242 152 I C 2.530 178.747 176.117 0.166 0.000 1.088 152 I CA 1.800 63.205 61.300 0.175 0.000 1.357 152 I CB -1.016 37.070 38.000 0.143 0.000 1.051 152 I HN 0.258 nan 8.210 nan 0.000 0.409 153 L N -0.299 120.975 121.223 0.086 0.000 2.156 153 L HA -0.191 4.149 4.340 0.000 0.000 0.208 153 L C 2.599 179.511 176.870 0.069 0.000 1.095 153 L CA 1.019 55.898 54.840 0.064 0.000 0.770 153 L CB -0.582 41.497 42.059 0.034 0.000 0.914 153 L HN 0.288 nan 8.230 nan 0.000 0.439 154 Q N 0.182 120.023 119.800 0.067 0.000 2.020 154 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 154 Q C 2.401 178.459 176.000 0.097 0.000 0.982 154 Q CA 1.452 57.294 55.803 0.065 0.000 0.838 154 Q CB -0.122 28.646 28.738 0.050 0.000 0.899 154 Q HN 0.466 nan 8.270 nan 0.000 0.423 155 L N 0.685 121.989 121.223 0.135 0.000 2.131 155 L HA -0.211 4.129 4.340 0.000 0.000 0.210 155 L C 2.520 179.531 176.870 0.234 0.000 1.092 155 L CA 1.147 56.110 54.840 0.205 0.000 0.759 155 L CB -0.472 41.728 42.059 0.234 0.000 0.903 155 L HN 0.221 nan 8.230 nan 0.000 0.435 156 K N 0.644 121.165 120.400 0.201 0.000 2.057 156 K HA -0.236 4.084 4.320 0.000 0.000 0.207 156 K C 2.342 178.975 176.600 0.055 0.000 1.049 156 K CA 1.405 57.751 56.287 0.098 0.000 0.931 156 K CB 0.001 32.533 32.500 0.053 0.000 0.714 156 K HN 0.143 nan 8.250 nan 0.000 0.440 157 R N 0.271 120.806 120.500 0.058 0.000 2.073 157 R HA -0.076 4.264 4.340 0.000 0.000 0.229 157 R C 2.132 178.455 176.300 0.039 0.000 1.120 157 R CA 1.187 57.309 56.100 0.038 0.000 0.967 157 R CB -0.149 30.171 30.300 0.035 0.000 0.862 157 R HN 0.042 nan 8.270 nan 0.000 0.436 158 V N 1.653 121.602 119.914 0.057 0.000 2.214 158 V HA -0.305 3.815 4.120 0.000 0.000 0.245 158 V C 2.447 178.566 176.094 0.041 0.000 1.047 158 V CA 2.067 64.397 62.300 0.050 0.000 0.998 158 V CB -0.545 31.318 31.823 0.066 0.000 0.633 158 V HN 0.341 nan 8.190 nan 0.000 0.446 159 L N 0.077 121.338 121.223 0.063 0.000 2.013 159 L HA -0.251 4.089 4.340 0.000 0.000 0.212 159 L C 2.685 179.565 176.870 0.017 0.000 1.073 159 L CA 1.962 56.831 54.840 0.047 0.000 0.753 159 L CB -0.879 41.230 42.059 0.084 0.000 0.890 159 L HN 0.409 nan 8.230 nan 0.000 0.432 160 A N 0.037 122.863 122.820 0.010 0.000 1.972 160 A HA -0.096 4.224 4.320 0.000 0.000 0.219 160 A C 2.382 179.965 177.584 -0.001 0.000 1.169 160 A CA 1.594 53.628 52.037 -0.005 0.000 0.635 160 A CB -1.141 17.852 19.000 -0.013 0.000 0.810 160 A HN 0.477 nan 8.150 nan 0.000 0.446 161 G N -0.520 108.283 108.800 0.005 0.000 2.422 161 G HA2 -0.103 3.857 3.960 0.000 0.000 0.218 161 G HA3 -0.103 3.857 3.960 0.000 0.000 0.218 161 G C 1.441 176.341 174.900 -0.000 0.000 1.140 161 G CA 1.639 46.741 45.100 0.004 0.000 0.775 161 G HN 0.718 nan 8.290 nan 0.000 0.545 162 T N -2.541 112.012 114.554 -0.001 0.000 3.235 162 T HA 0.413 4.763 4.350 0.000 0.000 0.251 162 T C 1.697 176.390 174.700 -0.011 0.000 1.060 162 T CA 0.754 62.849 62.100 -0.008 0.000 0.949 162 T CB 0.111 68.971 68.868 -0.014 0.000 1.020 162 T HN 1.187 nan 8.240 nan 0.000 0.564 163 G N 0.470 109.264 108.800 -0.009 0.000 2.168 163 G HA2 -0.276 3.684 3.960 0.000 0.000 0.257 163 G HA3 -0.276 3.684 3.960 0.000 0.000 0.257 163 G C 0.272 175.166 174.900 -0.010 0.000 0.997 163 G CA -0.086 45.008 45.100 -0.010 0.000 0.708 163 G HN 0.725 nan 8.290 nan 0.000 0.520 164 C N 0.331 119.627 119.300 -0.007 0.000 2.459 164 C HA 0.737 5.197 4.460 0.000 0.000 0.374 164 C C 0.892 175.888 174.990 0.010 0.000 1.241 164 C CA 0.036 59.055 59.018 0.001 0.000 2.352 164 C CB 1.167 28.910 27.740 0.005 0.000 2.490 164 C HN 0.492 nan 8.230 nan 0.000 0.583 165 T N 2.653 117.231 114.554 0.040 0.000 2.792 165 T HA 0.531 4.881 4.350 0.000 0.000 0.280 165 T C -0.437 174.327 174.700 0.108 0.000 0.990 165 T CA -0.149 61.983 62.100 0.053 0.000 0.960 165 T CB 1.201 70.127 68.868 0.096 0.000 0.939 165 T HN 0.734 nan 8.240 nan 0.000 0.439 166 S N 2.392 118.087 115.700 -0.008 0.000 2.599 166 S HA 0.699 5.169 4.470 0.000 0.000 0.294 166 S C -0.693 173.809 174.600 -0.164 0.000 1.094 166 S CA -0.823 57.374 58.200 -0.005 0.000 0.931 166 S CB 1.376 64.580 63.200 0.007 0.000 1.093 166 S HN 0.580 nan 8.310 nan 0.000 0.488 167 I N 2.449 122.990 120.570 -0.049 0.000 2.410 167 I HA 0.364 4.534 4.170 0.000 0.000 0.286 167 I C -1.432 174.807 176.117 0.203 0.000 1.009 167 I CA -0.428 60.814 61.300 -0.097 0.000 1.111 167 I CB 1.010 38.891 38.000 -0.199 0.000 1.262 167 I HN 0.429 nan 8.210 nan 0.000 0.443 168 F N 6.238 126.135 119.950 -0.088 0.000 2.361 168 F HA 0.321 4.848 4.527 0.000 0.000 0.364 168 F C 0.313 176.071 175.800 -0.071 0.000 1.120 168 F CA -1.057 56.906 58.000 -0.062 0.000 1.102 168 F CB 1.390 40.368 39.000 -0.037 0.000 1.183 168 F HN -0.013 nan 8.300 nan 0.000 0.476 169 V N 3.233 123.203 119.914 0.093 0.000 2.470 169 V HA 0.200 4.320 4.120 0.000 0.000 0.276 169 V C 0.348 176.454 176.094 0.020 0.000 1.040 169 V CA -0.121 62.197 62.300 0.029 0.000 1.008 169 V CB 1.192 33.023 31.823 0.014 0.000 0.990 169 V HN 0.749 nan 8.190 nan 0.000 0.477 170 S N 5.088 120.807 115.700 0.031 0.000 2.456 170 S HA 0.432 4.902 4.470 0.000 0.000 0.316 170 S C -0.416 174.202 174.600 0.030 0.000 1.089 170 S CA -0.785 57.441 58.200 0.043 0.000 1.101 170 S CB 0.895 64.146 63.200 0.085 0.000 0.995 170 S HN 0.784 nan 8.310 nan 0.000 0.468 171 Q N 2.952 122.762 119.800 0.016 0.000 2.294 171 Q HA 0.458 4.798 4.340 0.000 0.000 0.257 171 Q C -0.843 175.168 176.000 0.018 0.000 0.955 171 Q CA -0.509 55.303 55.803 0.014 0.000 0.936 171 Q CB 1.541 30.280 28.738 0.003 0.000 1.188 171 Q HN 0.441 nan 8.270 nan 0.000 0.420 172 V N 2.214 122.134 119.914 0.010 0.000 2.513 172 V HA 0.326 4.447 4.120 0.000 0.000 0.299 172 V C -0.072 176.016 176.094 -0.010 0.000 1.035 172 V CA -0.367 61.929 62.300 -0.008 0.000 0.889 172 V CB 2.071 33.877 31.823 -0.029 0.000 0.988 172 V HN 0.782 nan 8.190 nan 0.000 0.440 179 F N 0.656 120.487 119.950 -0.198 0.000 2.767 179 F HA 0.615 5.142 4.527 0.000 0.000 0.323 179 F C 1.229 176.972 175.800 -0.094 0.000 1.091 179 F CA 0.223 58.123 58.000 -0.167 0.000 1.192 179 F CB 1.514 40.386 39.000 -0.215 0.000 1.056 179 F HN 1.104 nan 8.300 nan 0.000 0.571 183 G N 0.052 108.897 108.800 0.074 0.000 2.211 183 G HA2 -0.251 3.709 3.960 0.000 0.000 0.201 183 G HA3 -0.251 3.709 3.960 0.000 0.000 0.201 183 G C 0.588 175.543 174.900 0.091 0.000 0.997 183 G CA 0.126 45.319 45.100 0.154 0.000 0.652 183 G HN 0.436 nan 8.290 nan 0.000 0.500 184 V N 2.402 122.309 119.914 -0.011 0.000 2.244 184 V HA -0.133 3.987 4.120 0.000 0.000 0.244 184 V C 2.772 178.856 176.094 -0.016 0.000 1.042 184 V CA 2.770 65.054 62.300 -0.027 0.000 1.006 184 V CB -0.647 31.141 31.823 -0.058 0.000 0.641 184 V HN 0.773 nan 8.190 nan 0.000 0.446 185 E N -0.104 120.059 120.200 -0.062 0.000 2.284 185 E HA -0.310 4.040 4.350 0.000 0.000 0.200 185 E C 1.848 178.308 176.600 -0.232 0.000 1.008 185 E CA 2.022 58.329 56.400 -0.155 0.000 0.829 185 E CB -0.461 29.141 29.700 -0.164 0.000 0.744 185 E HN 0.746 nan 8.360 nan 0.000 0.491 186 H N -0.062 119.007 119.070 -0.001 0.000 2.486 186 H HA 0.126 4.682 4.556 0.000 0.000 0.287 186 H C 2.289 177.608 175.328 -0.015 0.000 1.010 186 H CA 0.997 57.043 56.048 -0.003 0.000 1.324 186 H CB 0.147 29.909 29.762 -0.000 0.000 1.446 186 H HN 0.377 nan 8.280 nan 0.000 0.537 187 G N 1.792 110.649 108.800 0.094 0.000 2.408 187 G HA2 -0.103 3.857 3.960 0.000 0.000 0.217 187 G HA3 -0.103 3.857 3.960 0.000 0.000 0.217 187 G C 1.004 175.907 174.900 0.005 0.000 1.150 187 G CA 0.896 46.025 45.100 0.047 0.000 0.776 187 G HN 0.254 nan 8.290 nan 0.000 0.542 188 V N -1.796 118.103 119.914 -0.024 0.000 3.237 188 V HA 0.261 4.381 4.120 0.000 0.000 0.305 188 V C 0.796 176.832 176.094 -0.098 0.000 1.096 188 V CA -0.053 62.191 62.300 -0.092 0.000 1.130 188 V CB 1.070 32.819 31.823 -0.123 0.000 1.048 188 V HN 0.122 nan 8.190 nan 0.000 0.484 189 D N 1.948 122.267 120.400 -0.135 0.000 2.183 189 D HA 0.195 4.835 4.640 0.000 0.000 0.205 189 D C 0.784 177.013 176.300 -0.117 0.000 0.962 189 D CA 1.732 55.667 54.000 -0.109 0.000 0.849 189 D CB 0.467 41.197 40.800 -0.116 0.000 0.978 189 D HN 0.881 nan 8.370 nan 0.000 0.488 190 G N -0.188 108.515 108.800 -0.162 0.000 2.680 190 G HA2 0.663 4.623 3.960 0.000 0.000 0.290 190 G HA3 0.663 4.623 3.960 0.000 0.000 0.290 190 G C -1.332 173.433 174.900 -0.225 0.000 1.355 190 G CA -0.532 44.459 45.100 -0.183 0.000 0.903 190 G HN 0.006 nan 8.290 nan 0.000 0.474 191 I N 0.509 120.924 120.570 -0.258 0.000 2.548 191 I HA 0.374 4.544 4.170 0.000 0.000 0.287 191 I C -1.015 174.927 176.117 -0.291 0.000 1.103 191 I CA -0.451 60.647 61.300 -0.337 0.000 1.049 191 I CB 2.336 40.003 38.000 -0.555 0.000 1.232 191 I HN 0.193 nan 8.210 nan 0.000 0.429 192 I N 5.704 126.110 120.570 -0.272 0.000 2.418 192 I HA 0.456 4.626 4.170 0.000 0.000 0.287 192 I C -0.310 175.703 176.117 -0.173 0.000 1.008 192 I CA -0.782 60.383 61.300 -0.225 0.000 1.104 192 I CB 1.799 39.612 38.000 -0.312 0.000 1.264 192 I HN 0.408 nan 8.210 nan 0.000 0.438 193 R N 6.988 127.470 120.500 -0.029 0.000 2.346 193 R HA 0.594 4.934 4.340 0.000 0.000 0.311 193 R C -1.292 175.041 176.300 0.055 0.000 0.983 193 R CA -0.695 55.452 56.100 0.077 0.000 0.880 193 R CB 1.278 31.743 30.300 0.275 0.000 1.100 193 R HN 0.603 nan 8.270 nan 0.000 0.453 194 L N 4.199 125.446 121.223 0.040 0.000 2.296 194 L HA 0.448 4.788 4.340 0.000 0.000 0.286 194 L C -0.068 176.900 176.870 0.164 0.000 1.023 194 L CA -0.580 54.337 54.840 0.127 0.000 0.812 194 L CB 1.768 43.868 42.059 0.068 0.000 1.223 194 L HN 0.399 nan 8.230 nan 0.000 0.421 195 D N 3.149 123.676 120.400 0.213 0.000 2.419 195 D HA 0.569 5.209 4.640 0.000 0.000 0.234 195 D C -1.152 175.201 176.300 0.089 0.000 1.014 195 D CA -0.435 53.640 54.000 0.126 0.000 0.919 195 D CB 3.467 44.331 40.800 0.106 0.000 1.366 195 D HN 0.125 nan 8.370 nan 0.000 0.490 196 L N 1.883 123.132 121.223 0.044 0.000 2.518 196 L HA 0.323 4.663 4.340 0.000 0.000 0.262 196 L C -1.642 175.232 176.870 0.006 0.000 0.982 196 L CA -0.301 54.543 54.840 0.008 0.000 0.873 196 L CB 1.215 43.283 42.059 0.015 0.000 1.198 196 L HN 0.164 nan 8.230 nan 0.000 0.427 197 D N 3.549 123.949 120.400 -0.000 0.000 2.362 197 D HA 0.215 4.855 4.640 0.000 0.000 0.247 197 D C -0.902 175.396 176.300 -0.004 0.000 1.050 197 D CA -0.321 53.680 54.000 0.002 0.000 0.839 197 D CB 2.657 43.463 40.800 0.010 0.000 1.283 197 D HN 0.523 nan 8.370 nan 0.000 0.477 198 E N 2.688 122.887 120.200 -0.003 0.000 2.129 198 E HA 0.266 4.616 4.350 0.000 0.000 0.283 198 E C -0.767 175.832 176.600 -0.002 0.000 1.080 198 E CA -0.210 56.188 56.400 -0.004 0.000 0.867 198 E CB 0.466 30.164 29.700 -0.003 0.000 1.056 198 E HN 0.379 nan 8.360 nan 0.000 0.404 199 I N 4.562 125.130 120.570 -0.003 0.000 2.418 199 I HA 0.125 4.295 4.170 0.000 0.000 0.287 199 I C -0.582 175.533 176.117 -0.003 0.000 1.008 199 I CA -0.783 60.517 61.300 -0.001 0.000 1.104 199 I CB 1.652 39.651 38.000 -0.000 0.000 1.264 199 I HN 0.595 nan 8.210 nan 0.000 0.438 200 D N 5.641 126.041 120.400 -0.002 0.000 2.697 200 D HA -0.188 4.452 4.640 0.000 0.000 0.235 200 D C 1.133 177.431 176.300 -0.003 0.000 1.167 200 D CA 1.604 55.603 54.000 -0.002 0.000 0.656 200 D CB -0.768 40.031 40.800 -0.002 0.000 1.025 200 D HN 1.160 nan 8.370 nan 0.000 0.419 201 G N 0.093 108.892 108.800 -0.003 0.000 2.168 201 G HA2 -0.346 3.614 3.960 0.000 0.000 0.263 201 G HA3 -0.346 3.614 3.960 0.000 0.000 0.263 201 G C 0.125 175.022 174.900 -0.004 0.000 0.977 201 G CA 0.795 45.893 45.100 -0.003 0.000 0.659 201 G HN 0.655 nan 8.290 nan 0.000 0.533 202 E N -0.510 119.687 120.200 -0.006 0.000 2.292 202 E HA 0.582 4.932 4.350 0.000 0.000 0.272 202 E C -0.006 176.588 176.600 -0.011 0.000 0.881 202 E CA -1.029 55.366 56.400 -0.008 0.000 0.754 202 E CB 1.041 30.736 29.700 -0.010 0.000 1.201 202 E HN 0.178 nan 8.360 nan 0.000 0.425 203 L N 3.985 125.200 121.223 -0.014 0.000 2.319 203 L HA 0.343 4.683 4.340 0.000 0.000 0.280 203 L C 0.047 176.896 176.870 -0.034 0.000 1.099 203 L CA -0.225 54.603 54.840 -0.019 0.000 0.828 203 L CB 0.481 42.530 42.059 -0.017 0.000 1.150 203 L HN 0.282 nan 8.230 nan 0.000 0.442 204 K N 4.758 125.135 120.400 -0.039 0.000 2.292 204 K HA 0.471 4.791 4.320 0.000 0.000 0.257 204 K C -0.603 175.939 176.600 -0.098 0.000 0.940 204 K CA -0.697 55.555 56.287 -0.059 0.000 0.811 204 K CB 2.315 34.797 32.500 -0.030 0.000 1.120 204 K HN 0.512 nan 8.250 nan 0.000 0.428 205 R N 0.988 121.362 120.500 -0.210 0.000 2.357 205 R HA 0.362 4.702 4.340 0.000 0.000 0.296 205 R C 0.099 176.217 176.300 -0.303 0.000 1.052 205 R CA -0.315 55.532 56.100 -0.422 0.000 0.988 205 R CB 1.102 30.805 30.300 -0.995 0.000 1.025 205 R HN 0.805 nan 8.270 nan 0.000 0.469 206 S N 2.452 118.145 115.700 -0.012 0.000 2.570 206 S HA 0.585 5.055 4.470 0.000 0.000 0.270 206 S C -1.169 173.735 174.600 0.507 0.000 1.149 206 S CA -1.036 57.337 58.200 0.289 0.000 0.837 206 S CB 1.664 64.967 63.200 0.172 0.000 1.124 206 S HN 0.534 nan 8.310 nan 0.000 0.465 207 L N 1.890 123.389 121.223 0.461 0.000 2.370 207 L HA 0.878 5.218 4.340 0.000 0.000 0.266 207 L C -1.668 175.342 176.870 0.234 0.000 1.002 207 L CA -1.022 53.992 54.840 0.291 0.000 0.818 207 L CB 1.739 43.896 42.059 0.164 0.000 1.325 207 L HN 0.961 nan 8.230 nan 0.000 0.418 208 I N 3.494 124.171 120.570 0.180 0.000 2.692 208 I HA 0.365 4.535 4.170 0.000 0.000 0.293 208 I C -1.369 174.822 176.117 0.123 0.000 1.200 208 I CA -0.665 60.744 61.300 0.182 0.000 1.036 208 I CB 2.312 40.457 38.000 0.241 0.000 1.258 208 I HN 0.324 nan 8.210 nan 0.000 0.421 209 V N 8.187 128.128 119.914 0.044 0.000 2.353 209 V HA 0.073 4.193 4.120 0.000 0.000 0.264 209 V C 0.525 176.550 176.094 -0.115 0.000 1.049 209 V CA -0.020 62.194 62.300 -0.143 0.000 0.896 209 V CB 0.988 32.577 31.823 -0.391 0.000 1.025 209 V HN 0.846 nan 8.190 nan 0.000 0.475 210 W N 4.795 125.960 121.300 -0.223 0.000 2.494 210 W HA 0.163 4.823 4.660 0.000 0.000 0.286 210 W C 0.914 177.341 176.519 -0.154 0.000 1.218 210 W CA 0.546 57.800 57.345 -0.153 0.000 1.313 210 W CB 0.591 29.877 29.460 -0.291 0.000 1.105 210 W HN 0.443 nan 8.180 nan 0.000 0.561 211 K N 0.103 120.449 120.400 -0.091 0.000 2.527 211 K HA 0.379 4.699 4.320 0.000 0.000 0.260 211 K C -1.465 175.011 176.600 -0.207 0.000 0.937 211 K CA -0.598 55.638 56.287 -0.085 0.000 0.826 211 K CB 1.767 34.242 32.500 -0.042 0.000 1.359 211 K HN -0.205 nan 8.250 nan 0.000 0.434 212 M N 3.500 123.037 119.600 -0.105 0.000 2.516 212 M HA 0.276 4.756 4.480 0.000 0.000 0.168 212 M C -1.651 174.641 176.300 -0.013 0.000 0.973 212 M CA -0.041 55.193 55.300 -0.110 0.000 0.887 212 M CB 0.872 33.354 32.600 -0.196 0.000 3.022 212 M HN 0.594 nan 8.290 nan 0.000 0.377 213 R N 1.018 121.500 120.500 -0.031 0.000 2.640 213 R HA 0.523 4.863 4.340 0.000 0.000 0.270 213 R C 1.134 177.426 176.300 -0.013 0.000 1.024 213 R CA 1.513 57.604 56.100 -0.015 0.000 1.085 213 R CB 0.261 30.546 30.300 -0.025 0.000 0.963 213 R HN 1.022 nan 8.270 nan 0.000 0.426 214 G N 0.518 109.316 108.800 -0.002 0.000 2.213 214 G HA2 -0.257 3.703 3.960 0.000 0.000 0.226 214 G HA3 -0.257 3.703 3.960 0.000 0.000 0.226 214 G C 0.194 175.101 174.900 0.011 0.000 0.992 214 G CA 0.206 45.306 45.100 -0.000 0.000 0.632 214 G HN 0.772 nan 8.290 nan 0.000 0.511 215 T N -0.649 113.918 114.554 0.023 0.000 2.786 215 T HA 0.623 4.973 4.350 0.000 0.000 0.316 215 T C 0.152 174.865 174.700 0.022 0.000 1.503 215 T CA 1.038 63.157 62.100 0.032 0.000 1.019 215 T CB 0.985 69.876 68.868 0.039 0.000 1.415 215 T HN 1.442 nan 8.240 nan 0.000 0.496 216 S N 1.441 117.137 115.700 -0.007 0.000 2.669 216 S HA 0.852 5.322 4.470 0.000 0.000 0.270 216 S C -0.420 173.934 174.600 -0.410 0.000 1.225 216 S CA -0.100 58.013 58.200 -0.145 0.000 0.991 216 S CB 0.572 63.796 63.200 0.040 0.000 0.987 216 S HN 1.256 nan 8.310 nan 0.000 0.552 217 H N -2.417 116.274 119.070 -0.630 0.000 2.950 217 H HA 0.604 5.160 4.556 0.000 0.000 0.307 217 H C -0.758 174.301 175.328 -0.448 0.000 1.403 217 H CA -0.616 54.899 56.048 -0.889 0.000 1.145 217 H CB 0.490 30.019 29.762 -0.388 0.000 1.844 217 H HN 0.654 nan 8.280 nan 0.000 0.515 218 S N 0.478 116.173 115.700 -0.008 0.000 2.546 218 S HA 0.060 4.530 4.470 0.000 0.000 0.290 218 S C 0.511 175.221 174.600 0.184 0.000 1.290 218 S CA -0.436 57.883 58.200 0.197 0.000 1.069 218 S CB -0.063 63.363 63.200 0.376 0.000 0.846 218 S HN 0.571 nan 8.310 nan 0.000 0.495 219 M N 4.281 123.917 119.600 0.060 0.000 2.493 219 M HA 0.246 4.727 4.480 0.000 0.000 0.244 219 M C 0.356 176.637 176.300 -0.032 0.000 1.182 219 M CA 0.405 55.692 55.300 -0.021 0.000 0.981 219 M CB -0.918 31.627 32.600 -0.092 0.000 1.551 219 M HN 0.531 nan 8.290 nan 0.000 0.476 220 R N 0.201 120.694 120.500 -0.012 0.000 2.787 220 R HA 0.550 4.890 4.340 0.000 0.000 0.271 220 R C 0.128 176.247 176.300 -0.303 0.000 0.993 220 R CA -0.777 55.215 56.100 -0.180 0.000 0.993 220 R CB 2.065 32.197 30.300 -0.280 0.000 1.155 220 R HN 0.084 nan 8.270 nan 0.000 0.486 221 R N 2.133 122.485 120.500 -0.246 0.000 2.234 221 R HA 0.155 4.495 4.340 0.000 0.000 0.324 221 R C -0.865 175.300 176.300 -0.225 0.000 1.054 221 R CA -0.276 55.755 56.100 -0.115 0.000 0.912 221 R CB 0.458 30.763 30.300 0.009 0.000 1.030 221 R HN 0.621 nan 8.270 nan 0.000 0.455 222 H N 5.276 124.448 119.070 0.169 0.000 2.469 222 H HA 0.331 4.887 4.556 0.000 0.000 0.342 222 H C -2.207 173.287 175.328 0.275 0.000 1.115 222 H CA -2.137 54.032 56.048 0.202 0.000 1.204 222 H CB 1.854 31.733 29.762 0.195 0.000 1.492 222 H HN 0.535 nan 8.280 nan 0.000 0.499 223 P HA 0.172 nan 4.420 nan 0.000 0.276 223 P C -0.750 176.885 177.300 0.559 0.000 1.244 223 P CA -0.173 63.136 63.100 0.349 0.000 0.801 223 P CB 0.968 32.801 31.700 0.222 0.000 1.006 224 F N -1.087 119.041 119.950 0.297 0.000 2.711 224 F HA 0.674 5.201 4.527 0.000 0.000 0.313 224 F C -1.582 174.367 175.800 0.248 0.000 1.141 224 F CA -1.009 57.145 58.000 0.257 0.000 0.941 224 F CB 1.426 40.506 39.000 0.134 0.000 1.349 224 F HN 0.047 nan 8.300 nan 0.000 0.464 225 D N 1.809 122.451 120.400 0.403 0.000 2.575 225 D HA 0.521 5.161 4.640 0.000 0.000 0.236 225 D C -0.816 175.675 176.300 0.318 0.000 1.075 225 D CA -0.161 53.978 54.000 0.231 0.000 0.860 225 D CB 3.148 44.104 40.800 0.259 0.000 1.475 225 D HN 0.557 nan 8.370 nan 0.000 0.474 226 I N 1.231 121.934 120.570 0.222 0.000 2.359 226 I HA 0.272 4.443 4.170 0.000 0.000 0.294 226 I C 0.903 177.125 176.117 0.176 0.000 0.987 226 I CA -0.214 61.224 61.300 0.232 0.000 1.225 226 I CB 1.667 39.801 38.000 0.223 0.000 1.366 226 I HN 0.394 nan 8.210 nan 0.000 0.466 227 T N -0.372 114.285 114.554 0.171 0.000 2.645 227 T HA 0.312 4.662 4.350 0.000 0.000 0.273 227 T C 0.409 175.226 174.700 0.196 0.000 0.960 227 T CA -0.596 61.594 62.100 0.150 0.000 1.051 227 T CB 1.393 70.333 68.868 0.121 0.000 1.366 227 T HN 0.379 nan 8.240 nan 0.000 0.536 228 D N 0.009 120.480 120.400 0.118 0.000 2.224 228 D HA 0.053 4.693 4.640 0.000 0.000 0.205 228 D C 1.343 177.709 176.300 0.110 0.000 0.965 228 D CA 1.017 55.059 54.000 0.069 0.000 0.852 228 D CB 0.009 40.795 40.800 -0.024 0.000 0.947 228 D HN 0.502 nan 8.370 nan 0.000 0.494 229 K N -0.056 120.396 120.400 0.086 0.000 2.410 229 K HA 0.357 4.677 4.320 0.000 0.000 0.200 229 K C 0.712 177.365 176.600 0.089 0.000 1.023 229 K CA 0.051 56.366 56.287 0.046 0.000 1.149 229 K CB 1.072 33.612 32.500 0.066 0.000 0.859 229 K HN 0.137 nan 8.250 nan 0.000 0.514 230 G N 1.357 110.182 108.800 0.043 0.000 2.416 230 G HA2 -0.199 3.761 3.960 0.000 0.000 0.203 230 G HA3 -0.199 3.761 3.960 0.000 0.000 0.203 230 G C -0.736 174.199 174.900 0.058 0.000 1.227 230 G CA -0.969 44.118 45.100 -0.021 0.000 1.041 230 G HN 0.082 nan 8.290 nan 0.000 0.546 231 I N 0.859 121.459 120.570 0.049 0.000 2.440 231 I HA 0.569 4.739 4.170 0.000 0.000 0.294 231 I C 0.168 176.288 176.117 0.004 0.000 0.995 231 I CA -0.490 60.851 61.300 0.068 0.000 1.306 231 I CB 1.230 39.229 38.000 -0.002 0.000 1.407 231 I HN 0.379 nan 8.210 nan 0.000 0.501 232 I N 6.263 126.852 120.570 0.031 0.000 2.468 232 I HA 0.330 4.500 4.170 0.000 0.000 0.285 232 I C -0.698 175.252 176.117 -0.279 0.000 1.039 232 I CA -0.626 60.588 61.300 -0.143 0.000 1.074 232 I CB 1.876 39.791 38.000 -0.142 0.000 1.228 232 I HN 0.146 nan 8.210 nan 0.000 0.436 233 V N 6.069 125.791 119.914 -0.320 0.000 2.630 233 V HA 0.356 4.476 4.120 0.000 0.000 0.305 233 V C -0.945 174.884 176.094 -0.441 0.000 1.046 233 V CA -0.679 61.481 62.300 -0.235 0.000 0.934 233 V CB 1.628 33.409 31.823 -0.071 0.000 1.003 233 V HN 0.422 nan 8.190 nan 0.000 0.451 234 Y N 4.157 124.539 120.300 0.137 0.000 2.593 234 Y HA 0.344 4.894 4.550 0.000 0.000 0.331 234 Y C -1.818 174.112 175.900 0.049 0.000 0.986 234 Y CA -2.272 55.885 58.100 0.094 0.000 1.262 234 Y CB 1.039 39.574 38.460 0.125 0.000 1.098 234 Y HN 0.498 nan 8.280 nan 0.000 0.506 235 P HA -0.142 nan 4.420 nan 0.000 0.219 235 P C 0.450 177.791 177.300 0.067 0.000 1.146 235 P CA 1.515 64.501 63.100 -0.190 0.000 0.808 235 P CB 0.424 32.054 31.700 -0.116 0.000 0.779 236 D N -1.073 119.421 120.400 0.157 0.000 2.340 236 D HA 0.084 4.724 4.640 0.000 0.000 0.217 236 D C 0.394 176.807 176.300 0.188 0.000 1.081 236 D CA 0.457 54.554 54.000 0.163 0.000 0.842 236 D CB 0.370 41.239 40.800 0.115 0.000 0.934 236 D HN 0.305 nan 8.370 nan 0.000 0.511 237 K N 0.546 121.109 120.400 0.271 0.000 2.318 237 K HA 0.575 4.895 4.320 0.000 0.000 0.249 237 K C -1.035 175.714 176.600 0.249 0.000 0.942 237 K CA -0.802 55.613 56.287 0.213 0.000 0.808 237 K CB 3.567 36.175 32.500 0.180 0.000 1.189 237 K HN -0.222 nan 8.250 nan 0.000 0.428 238 V N 3.502 123.483 119.914 0.112 0.000 2.686 238 V HA 0.394 4.514 4.120 0.000 0.000 0.306 238 V C -1.722 174.386 176.094 0.023 0.000 1.065 238 V CA -0.944 61.367 62.300 0.019 0.000 0.894 238 V CB 1.733 33.542 31.823 -0.024 0.000 1.004 238 V HN 0.646 nan 8.190 nan 0.000 0.424 239 L N 7.882 129.115 121.223 0.016 0.000 2.314 239 L HA 0.502 4.842 4.340 0.000 0.000 0.275 239 L C 1.178 178.056 176.870 0.014 0.000 1.068 239 L CA 0.301 55.157 54.840 0.026 0.000 0.894 239 L CB 0.553 42.641 42.059 0.049 0.000 1.275 239 L HN 0.771 nan 8.230 nan 0.000 0.432 240 K N 2.353 122.758 120.400 0.008 0.000 1.963 240 K HA 0.069 4.389 4.320 0.000 0.000 0.216 240 K C 0.089 176.700 176.600 0.017 0.000 1.045 240 K CA 0.553 56.845 56.287 0.009 0.000 0.954 240 K CB -0.025 32.478 32.500 0.006 0.000 0.732 240 K HN 0.227 nan 8.250 nan 0.000 0.442 241 R N -1.063 119.446 120.500 0.014 0.000 3.119 241 R HA 0.202 4.542 4.340 0.000 0.000 0.294 241 R C -0.270 176.036 176.300 0.010 0.000 1.267 241 R CA 0.556 56.665 56.100 0.015 0.000 1.078 241 R CB 0.741 31.051 30.300 0.016 0.000 1.320 241 R HN 0.594 nan 8.270 nan 0.000 0.380 242 G N 2.398 111.203 108.800 0.009 0.000 3.102 242 G HA2 -0.229 3.731 3.960 0.000 0.000 0.200 242 G HA3 -0.229 3.731 3.960 0.000 0.000 0.200 242 G C -0.303 174.598 174.900 0.003 0.000 1.685 242 G CA 0.169 45.272 45.100 0.005 0.000 1.299 242 G HN 0.508 nan 8.290 nan 0.000 0.576 243 K N 0.000 120.402 120.400 0.004 0.000 2.780 243 K HA 0.000 4.320 4.320 0.000 0.000 0.191 243 K CA 0.000 56.288 56.287 0.002 0.000 0.838 243 K CB 0.000 32.501 32.500 0.001 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543