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 3o0v_1_A DATA FIRST_RESID 15 DATA SEQUENCE GSMDPAIYFK EQFLDGDAWT NRWVESKHKS DFGKFVLSSG KFYGDLEKDK DATA SEQUENCE GLQTSQDARF YALSAKFEPF SNKGQTLVVQ FTVKHEQNID CGGGYVKLFP DATA SEQUENCE SGLDQKDMHG DSEYNIMFGP DICGPGTKKV HVIFNYKGKN VLINKDIRSK DATA SEQUENCE DDEFTHLYTL IVRPDNTYEV KIDNSQVESG SLEDDWDFXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXPDAN IYAYDSFAVL DATA SEQUENCE GLDLWQVKSG TIFDNFLITN DEAYAEEFGN ETWGVTKAAE KQMKDKQDE 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 15 G C 0.000 174.867 174.900 -0.054 0.000 0.946 15 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 16 S N -0.424 115.251 115.700 -0.041 0.000 2.419 16 S HA -0.072 4.412 4.470 0.023 0.000 0.233 16 S C 1.862 176.435 174.600 -0.044 0.000 1.016 16 S CA 1.707 59.885 58.200 -0.037 0.000 0.974 16 S CB -0.087 63.098 63.200 -0.025 0.000 0.786 16 S HN 0.475 nan 8.310 nan 0.000 0.492 17 M N 1.386 120.955 119.600 -0.051 0.000 2.404 17 M HA 0.294 4.788 4.480 0.023 0.000 0.271 17 M C -1.214 175.032 176.300 -0.090 0.000 1.128 17 M CA -0.233 55.033 55.300 -0.057 0.000 0.982 17 M CB 0.360 32.936 32.600 -0.040 0.000 1.445 17 M HN 0.011 nan 8.290 nan 0.000 0.495 18 D N 3.037 123.369 120.400 -0.114 0.000 2.350 18 D HA 0.225 4.879 4.640 0.023 0.000 0.249 18 D C -2.038 174.134 176.300 -0.213 0.000 1.119 18 D CA -0.966 52.927 54.000 -0.180 0.000 0.886 18 D CB 0.689 41.386 40.800 -0.172 0.000 1.195 18 D HN 0.227 nan 8.370 nan 0.000 0.437 19 P HA 0.211 nan 4.420 nan 0.000 0.275 19 P C -1.020 176.063 177.300 -0.361 0.000 1.228 19 P CA -0.570 62.337 63.100 -0.321 0.000 0.786 19 P CB 0.675 32.113 31.700 -0.437 0.000 0.927 20 A N 3.651 126.245 122.820 -0.376 0.000 2.396 20 A HA 0.328 4.662 4.320 0.023 0.000 0.279 20 A C 0.361 177.489 177.584 -0.760 0.000 1.165 20 A CA -0.386 51.320 52.037 -0.551 0.000 0.824 20 A CB -0.788 17.836 19.000 -0.626 0.000 1.100 20 A HN 0.501 nan 8.150 nan 0.000 0.516 21 I N 3.930 124.141 120.570 -0.599 0.000 2.337 21 I HA 0.178 4.362 4.170 0.023 0.000 0.285 21 I C -0.092 175.755 176.117 -0.450 0.000 1.041 21 I CA -0.196 60.809 61.300 -0.492 0.000 1.199 21 I CB 0.687 38.492 38.000 -0.326 0.000 1.370 21 I HN 0.790 nan 8.210 nan 0.000 0.470 22 Y N 5.487 125.595 120.300 -0.320 0.000 2.337 22 Y HA 0.094 4.658 4.550 0.023 0.000 0.293 22 Y C 0.478 176.221 175.900 -0.260 0.000 1.123 22 Y CA 0.484 58.364 58.100 -0.367 0.000 1.201 22 Y CB -0.012 37.971 38.460 -0.794 0.000 1.011 22 Y HN 0.438 nan 8.280 nan 0.000 0.545 23 F N 0.188 119.940 119.950 -0.330 0.000 2.635 23 F HA 0.516 5.057 4.527 0.023 0.000 0.314 23 F C -1.231 174.465 175.800 -0.174 0.000 1.119 23 F CA -1.676 56.131 58.000 -0.321 0.000 1.000 23 F CB 1.466 40.084 39.000 -0.636 0.000 1.278 23 F HN -0.313 nan 8.300 nan 0.000 0.446 24 K N 4.305 124.206 120.400 -0.831 0.000 2.535 24 K HA 0.551 4.885 4.320 0.023 0.000 0.251 24 K C -2.094 174.057 176.600 -0.748 0.000 0.942 24 K CA -0.500 55.406 56.287 -0.635 0.000 0.798 24 K CB 2.049 34.316 32.500 -0.389 0.000 1.267 24 K HN 0.678 nan 8.250 nan 0.000 0.434 25 E N 2.861 122.789 120.200 -0.453 0.000 2.287 25 E HA 0.202 4.566 4.350 0.023 0.000 0.274 25 E C -1.064 175.414 176.600 -0.203 0.000 0.896 25 E CA -0.094 56.084 56.400 -0.370 0.000 0.788 25 E CB 1.723 31.210 29.700 -0.354 0.000 1.244 25 E HN 0.608 nan 8.360 nan 0.000 0.408 26 Q N 3.467 123.137 119.800 -0.216 0.000 2.164 26 Q HA 0.254 4.608 4.340 0.023 0.000 0.226 26 Q C -0.645 175.411 176.000 0.092 0.000 0.813 26 Q CA -0.325 55.479 55.803 0.001 0.000 0.978 26 Q CB 0.451 29.259 28.738 0.116 0.000 1.149 26 Q HN 0.680 nan 8.270 nan 0.000 0.489 27 F N 0.344 120.375 119.950 0.135 0.000 2.891 27 F HA -0.255 4.285 4.527 0.021 0.000 0.272 27 F C 0.420 176.269 175.800 0.082 0.000 1.004 27 F CA 0.313 58.371 58.000 0.096 0.000 0.938 27 F CB -1.925 37.051 39.000 -0.039 0.000 0.939 27 F HN 0.146 nan 8.300 nan 0.000 0.833 28 L N 0.312 121.648 121.223 0.188 0.000 2.585 28 L HA 0.100 4.454 4.340 0.023 0.000 0.226 28 L C 1.286 178.234 176.870 0.128 0.000 1.113 28 L CA 0.605 55.525 54.840 0.134 0.000 0.876 28 L CB -0.021 42.093 42.059 0.092 0.000 1.072 28 L HN 0.319 nan 8.230 nan 0.000 0.468 29 D N -0.468 120.032 120.400 0.167 0.000 2.892 29 D HA 0.319 4.973 4.640 0.023 0.000 0.291 29 D C 0.848 177.252 176.300 0.173 0.000 1.341 29 D CA 0.181 54.267 54.000 0.145 0.000 0.844 29 D CB 0.095 40.971 40.800 0.126 0.000 1.093 29 D HN 0.125 nan 8.370 nan 0.000 0.480 30 G N 2.145 111.059 108.800 0.190 0.000 2.547 30 G HA2 -0.304 3.670 3.960 0.023 0.000 0.271 30 G HA3 -0.304 3.670 3.960 0.023 0.000 0.271 30 G C 0.029 175.122 174.900 0.322 0.000 1.209 30 G CA 0.242 45.460 45.100 0.198 0.000 0.959 30 G HN 0.416 nan 8.290 nan 0.000 0.563 31 D N 0.667 121.198 120.400 0.220 0.000 2.538 31 D HA 0.543 5.197 4.640 0.023 0.000 0.234 31 D C 1.509 177.756 176.300 -0.088 0.000 1.191 31 D CA 1.072 55.143 54.000 0.118 0.000 0.828 31 D CB 0.013 40.837 40.800 0.040 0.000 0.981 31 D HN 0.933 nan 8.370 nan 0.000 0.490 32 A N 0.644 123.511 122.820 0.078 0.000 2.208 32 A HA -0.010 4.324 4.320 0.023 0.000 0.209 32 A C 1.631 179.286 177.584 0.119 0.000 1.161 32 A CA 0.002 52.073 52.037 0.057 0.000 0.782 32 A CB -1.001 18.061 19.000 0.104 0.000 0.816 32 A HN 0.631 nan 8.150 nan 0.000 0.477 33 W N 0.876 122.306 121.300 0.217 0.000 2.465 33 W HA -0.154 4.520 4.660 0.024 0.000 0.268 33 W C 1.312 178.039 176.519 0.346 0.000 1.242 33 W CA 1.598 59.146 57.345 0.338 0.000 1.248 33 W CB -1.615 28.110 29.460 0.442 0.000 1.118 33 W HN 0.441 nan 8.180 nan 0.000 0.587 34 T N -0.468 113.686 114.554 -0.668 0.000 2.977 34 T HA -0.202 4.162 4.350 0.023 0.000 0.271 34 T C 1.308 175.931 174.700 -0.128 0.000 1.105 34 T CA 1.367 63.094 62.100 -0.620 0.000 1.116 34 T CB -0.699 67.719 68.868 -0.751 0.000 0.878 34 T HN 0.044 nan 8.240 nan 0.000 0.509 35 N N 1.239 119.925 118.700 -0.024 0.000 2.463 35 N HA 0.103 4.857 4.740 0.023 0.000 0.181 35 N C 1.760 177.329 175.510 0.099 0.000 1.078 35 N CA 0.464 53.536 53.050 0.037 0.000 0.902 35 N CB -0.042 38.465 38.487 0.034 0.000 0.970 35 N HN 0.574 nan 8.380 nan 0.000 0.451 36 R N -1.485 119.140 120.500 0.208 0.000 2.287 36 R HA 0.157 4.511 4.340 0.023 0.000 0.197 36 R C -0.270 176.074 176.300 0.074 0.000 0.900 36 R CA 0.066 56.265 56.100 0.165 0.000 1.052 36 R CB 0.394 30.837 30.300 0.238 0.000 1.117 36 R HN 0.069 nan 8.270 nan 0.000 0.568 37 W N 0.842 122.267 121.300 0.208 0.000 2.520 37 W HA 0.440 5.112 4.660 0.020 0.000 0.323 37 W C -0.596 175.998 176.519 0.125 0.000 1.062 37 W CA -0.570 56.897 57.345 0.204 0.000 1.215 37 W CB 1.433 31.126 29.460 0.387 0.000 1.340 37 W HN -0.346 nan 8.180 nan 0.000 0.516 38 V N 3.132 123.201 119.914 0.259 0.000 2.384 38 V HA 0.206 4.340 4.120 0.023 0.000 0.287 38 V C -0.027 176.173 176.094 0.177 0.000 1.020 38 V CA -1.240 61.154 62.300 0.156 0.000 0.850 38 V CB 1.089 32.944 31.823 0.052 0.000 0.987 38 V HN 0.459 nan 8.190 nan 0.000 0.436 39 E N 2.440 122.747 120.200 0.179 0.000 2.324 39 E HA 0.183 4.547 4.350 0.023 0.000 0.271 39 E C 0.179 176.859 176.600 0.132 0.000 1.028 39 E CA 0.018 56.523 56.400 0.175 0.000 0.890 39 E CB 0.960 30.777 29.700 0.195 0.000 1.004 39 E HN 0.653 nan 8.360 nan 0.000 0.431 40 S N 2.753 118.507 115.700 0.091 0.000 2.564 40 S HA 0.048 4.532 4.470 0.023 0.000 0.278 40 S C 0.683 175.488 174.600 0.343 0.000 1.333 40 S CA -0.398 57.886 58.200 0.141 0.000 1.048 40 S CB 0.470 63.691 63.200 0.035 0.000 0.900 40 S HN 0.372 nan 8.310 nan 0.000 0.505 41 K N 2.763 123.335 120.400 0.287 0.000 2.358 41 K HA 0.034 4.368 4.320 0.023 0.000 0.197 41 K C 1.228 177.945 176.600 0.195 0.000 1.025 41 K CA 0.193 56.617 56.287 0.228 0.000 1.104 41 K CB -0.393 32.174 32.500 0.111 0.000 0.855 41 K HN 0.874 nan 8.250 nan 0.000 0.531 42 H N 1.000 120.210 119.070 0.233 0.000 2.289 42 H HA -0.078 4.494 4.556 0.026 0.000 0.294 42 H C 0.190 175.430 175.328 -0.146 0.000 1.095 42 H CA 1.798 57.904 56.048 0.095 0.000 1.256 42 H CB 0.448 30.340 29.762 0.217 0.000 1.359 42 H HN -0.214 nan 8.280 nan 0.000 0.487 43 K N -0.432 119.742 120.400 -0.376 0.000 2.156 43 K HA 0.234 4.568 4.320 0.023 0.000 0.250 43 K C 0.711 176.984 176.600 -0.546 0.000 0.955 43 K CA -0.205 55.650 56.287 -0.720 0.000 0.855 43 K CB 1.990 33.759 32.500 -1.217 0.000 1.101 43 K HN 0.091 nan 8.250 nan 0.000 0.434 44 S N 0.685 116.180 115.700 -0.342 0.000 2.527 44 S HA -0.082 4.402 4.470 0.023 0.000 0.222 44 S C 0.444 174.953 174.600 -0.151 0.000 0.985 44 S CA 0.639 58.731 58.200 -0.180 0.000 0.921 44 S CB 0.042 63.168 63.200 -0.123 0.000 0.772 44 S HN 0.617 nan 8.310 nan 0.000 0.529 45 D N 0.020 120.278 120.400 -0.235 0.000 2.788 45 D HA 0.151 4.804 4.640 0.023 0.000 0.289 45 D C -0.333 175.910 176.300 -0.095 0.000 1.340 45 D CA -0.576 53.351 54.000 -0.123 0.000 0.831 45 D CB -0.795 39.959 40.800 -0.078 0.000 1.103 45 D HN 0.014 nan 8.370 nan 0.000 0.476 46 F N 1.730 121.665 119.950 -0.025 0.000 2.586 46 F HA 0.396 4.937 4.527 0.023 0.000 0.344 46 F C 1.952 177.613 175.800 -0.230 0.000 1.188 46 F CA 0.131 58.081 58.000 -0.084 0.000 1.359 46 F CB 0.416 39.401 39.000 -0.026 0.000 1.129 46 F HN 0.043 nan 8.300 nan 0.000 0.609 47 G N 1.065 109.643 108.800 -0.370 0.000 2.539 47 G HA2 0.370 4.344 3.960 0.023 0.000 0.258 47 G HA3 0.370 4.344 3.960 0.023 0.000 0.258 47 G C -1.021 173.684 174.900 -0.324 0.000 1.202 47 G CA -0.615 44.088 45.100 -0.661 0.000 0.851 47 G HN 0.491 nan 8.290 nan 0.000 0.556 48 K N 0.421 120.817 120.400 -0.007 0.000 2.211 48 K HA 0.450 4.784 4.320 0.023 0.000 0.275 48 K C -0.763 175.954 176.600 0.196 0.000 1.024 48 K CA -0.599 55.776 56.287 0.147 0.000 0.887 48 K CB 0.312 32.891 32.500 0.131 0.000 1.084 48 K HN 0.204 nan 8.250 nan 0.000 0.463 49 F N 2.893 123.008 119.950 0.275 0.000 2.471 49 F HA 0.311 4.851 4.527 0.020 0.000 0.353 49 F C 0.261 176.112 175.800 0.085 0.000 1.113 49 F CA -0.029 58.032 58.000 0.101 0.000 1.262 49 F CB 0.935 39.922 39.000 -0.022 0.000 1.146 49 F HN 0.094 nan 8.300 nan 0.000 0.578 50 V N 4.430 124.443 119.914 0.165 0.000 2.760 50 V HA 0.280 4.414 4.120 0.023 0.000 0.309 50 V C -0.961 175.076 176.094 -0.096 0.000 1.077 50 V CA -1.094 61.266 62.300 0.100 0.000 0.910 50 V CB 2.276 34.145 31.823 0.077 0.000 1.008 50 V HN 0.507 nan 8.190 nan 0.000 0.424 51 L N 4.662 125.845 121.223 -0.066 0.000 2.456 51 L HA 0.604 4.958 4.340 0.023 0.000 0.277 51 L C 0.159 176.950 176.870 -0.132 0.000 1.124 51 L CA 1.308 56.012 54.840 -0.226 0.000 0.880 51 L CB 0.649 42.695 42.059 -0.021 0.000 1.192 51 L HN 0.758 nan 8.230 nan 0.000 0.463 52 S N 2.308 117.889 115.700 -0.198 0.000 2.556 52 S HA 0.434 4.918 4.470 0.023 0.000 0.271 52 S C 0.164 174.666 174.600 -0.163 0.000 1.135 52 S CA -0.015 58.102 58.200 -0.139 0.000 0.858 52 S CB 1.832 64.968 63.200 -0.107 0.000 1.114 52 S HN 0.639 nan 8.310 nan 0.000 0.468 53 S N 2.240 117.854 115.700 -0.143 0.000 2.512 53 S HA 0.532 5.016 4.470 0.023 0.000 0.216 53 S C 0.953 175.511 174.600 -0.070 0.000 1.006 53 S CA 1.095 59.196 58.200 -0.165 0.000 0.915 53 S CB -0.805 62.201 63.200 -0.324 0.000 0.824 53 S HN 2.092 nan 8.310 nan 0.000 0.497 54 G N 1.326 110.092 108.800 -0.056 0.000 2.660 54 G HA2 -0.195 3.779 3.960 0.023 0.000 0.247 54 G HA3 -0.195 3.779 3.960 0.023 0.000 0.247 54 G C 0.079 175.006 174.900 0.045 0.000 1.328 54 G CA 0.077 45.135 45.100 -0.071 0.000 0.884 54 G HN 0.301 nan 8.290 nan 0.000 0.531 55 K N -0.710 119.672 120.400 -0.031 0.000 2.076 55 K HA 0.321 4.655 4.320 0.023 0.000 0.204 55 K C 1.023 177.659 176.600 0.060 0.000 1.051 55 K CA 1.911 58.238 56.287 0.066 0.000 0.949 55 K CB -0.149 32.422 32.500 0.119 0.000 0.726 55 K HN 0.713 nan 8.250 nan 0.000 0.443 56 F N -0.641 119.241 119.950 -0.112 0.000 2.577 56 F HA 0.590 5.131 4.527 0.022 0.000 0.318 56 F C -0.931 174.768 175.800 -0.168 0.000 1.065 56 F CA -1.650 56.163 58.000 -0.311 0.000 0.929 56 F CB 0.969 39.850 39.000 -0.198 0.000 1.237 56 F HN -0.004 nan 8.300 nan 0.000 0.468 57 Y N -0.954 119.386 120.300 0.065 0.000 2.713 57 Y HA 0.670 5.234 4.550 0.023 0.000 0.335 57 Y C 0.506 176.426 175.900 0.032 0.000 1.222 57 Y CA -1.179 56.901 58.100 -0.034 0.000 1.061 57 Y CB 1.052 39.462 38.460 -0.084 0.000 1.314 57 Y HN 0.774 nan 8.280 nan 0.000 0.453 58 G N -0.194 108.738 108.800 0.221 0.000 2.404 58 G HA2 0.075 4.049 3.960 0.023 0.000 0.213 58 G HA3 0.075 4.049 3.960 0.023 0.000 0.213 58 G C -0.790 174.217 174.900 0.179 0.000 1.189 58 G CA 1.262 46.436 45.100 0.124 0.000 0.796 58 G HN 0.697 nan 8.290 nan 0.000 0.532 59 D N -1.827 118.670 120.400 0.162 0.000 2.896 59 D HA 0.347 5.001 4.640 0.023 0.000 0.241 59 D C 0.954 177.172 176.300 -0.137 0.000 1.188 59 D CA -0.733 53.313 54.000 0.077 0.000 0.879 59 D CB 1.876 42.679 40.800 0.005 0.000 1.553 59 D HN -0.084 nan 8.370 nan 0.000 0.515 60 L N 3.251 124.264 121.223 -0.350 0.000 2.043 60 L HA -0.091 4.263 4.340 0.023 0.000 0.212 60 L C 1.533 178.161 176.870 -0.404 0.000 1.075 60 L CA 1.938 56.305 54.840 -0.789 0.000 0.752 60 L CB -0.199 41.538 42.059 -0.537 0.000 0.891 60 L HN 0.543 nan 8.230 nan 0.000 0.432 61 E N -0.487 119.593 120.200 -0.200 0.000 2.102 61 E HA -0.090 4.274 4.350 0.023 0.000 0.190 61 E C 2.205 178.767 176.600 -0.064 0.000 0.971 61 E CA 0.697 57.033 56.400 -0.107 0.000 0.821 61 E CB -0.081 29.587 29.700 -0.052 0.000 0.777 61 E HN 0.533 nan 8.360 nan 0.000 0.460 62 K N 0.794 121.161 120.400 -0.055 0.000 2.097 62 K HA -0.092 4.242 4.320 0.023 0.000 0.206 62 K C 0.976 177.564 176.600 -0.019 0.000 1.049 62 K CA 1.095 57.368 56.287 -0.023 0.000 0.933 62 K CB 0.106 32.590 32.500 -0.027 0.000 0.717 62 K HN -0.014 nan 8.250 nan 0.000 0.442 63 D N 0.844 121.209 120.400 -0.058 0.000 2.325 63 D HA 0.005 4.659 4.640 0.023 0.000 0.225 63 D C -0.224 176.026 176.300 -0.084 0.000 1.096 63 D CA 0.285 54.253 54.000 -0.053 0.000 0.844 63 D CB 0.297 41.075 40.800 -0.036 0.000 0.925 63 D HN -0.022 nan 8.370 nan 0.000 0.513 64 K N 1.134 121.483 120.400 -0.085 0.000 2.447 64 K HA 0.346 4.680 4.320 0.023 0.000 0.281 64 K C 0.681 177.214 176.600 -0.111 0.000 1.031 64 K CA 0.150 56.372 56.287 -0.109 0.000 1.019 64 K CB 1.392 33.850 32.500 -0.070 0.000 0.918 64 K HN 0.072 nan 8.250 nan 0.000 0.476 65 G N 1.638 110.267 108.800 -0.285 0.000 2.827 65 G HA2 0.455 4.429 3.960 0.023 0.000 0.296 65 G HA3 0.455 4.429 3.960 0.023 0.000 0.296 65 G C -1.107 173.301 174.900 -0.819 0.000 1.362 65 G CA -0.936 43.826 45.100 -0.563 0.000 0.809 65 G HN 0.396 nan 8.290 nan 0.000 0.522 66 L N 1.075 121.715 121.223 -0.972 0.000 2.315 66 L HA 0.391 4.745 4.340 0.023 0.000 0.283 66 L C 0.342 177.141 176.870 -0.119 0.000 1.089 66 L CA -0.114 54.299 54.840 -0.711 0.000 0.833 66 L CB 1.169 42.622 42.059 -1.010 0.000 1.170 66 L HN 0.477 nan 8.230 nan 0.000 0.442 67 Q N 2.330 122.096 119.800 -0.057 0.000 2.316 67 Q HA 0.284 4.638 4.340 0.023 0.000 0.264 67 Q C -0.373 175.607 176.000 -0.033 0.000 0.987 67 Q CA -0.792 54.996 55.803 -0.025 0.000 0.852 67 Q CB 1.784 30.459 28.738 -0.106 0.000 1.287 67 Q HN 0.669 nan 8.270 nan 0.000 0.448 68 T N 0.489 114.911 114.554 -0.221 0.000 2.817 68 T HA 0.075 4.439 4.350 0.023 0.000 0.295 68 T C 0.964 175.540 174.700 -0.206 0.000 0.958 68 T CA 0.106 61.867 62.100 -0.565 0.000 1.157 68 T CB 0.775 69.072 68.868 -0.951 0.000 0.898 68 T HN 0.611 nan 8.240 nan 0.000 0.536 69 S N 1.776 117.446 115.700 -0.051 0.000 2.524 69 S HA 0.205 4.689 4.470 0.023 0.000 0.215 69 S C 0.342 174.956 174.600 0.024 0.000 0.986 69 S CA -0.576 57.625 58.200 0.001 0.000 0.911 69 S CB -0.073 63.145 63.200 0.031 0.000 0.805 69 S HN 0.810 nan 8.310 nan 0.000 0.501 70 Q N 1.267 121.115 119.800 0.081 0.000 2.305 70 Q HA 0.403 4.757 4.340 0.023 0.000 0.271 70 Q C -1.836 174.162 176.000 -0.004 0.000 1.046 70 Q CA -0.784 55.038 55.803 0.031 0.000 0.798 70 Q CB 1.692 30.431 28.738 0.002 0.000 1.286 70 Q HN 0.196 nan 8.270 nan 0.000 0.435 71 D N 1.445 121.808 120.400 -0.061 0.000 2.372 71 D HA 0.265 4.919 4.640 0.023 0.000 0.243 71 D C 0.200 176.382 176.300 -0.197 0.000 1.121 71 D CA 0.593 54.519 54.000 -0.124 0.000 0.898 71 D CB 0.874 41.621 40.800 -0.090 0.000 1.202 71 D HN 0.776 nan 8.370 nan 0.000 0.428 72 A N 2.161 124.756 122.820 -0.374 0.000 2.519 72 A HA -0.215 4.119 4.320 0.023 0.000 0.297 72 A C -0.206 177.037 177.584 -0.568 0.000 1.472 72 A CA 0.785 52.487 52.037 -0.557 0.000 0.739 72 A CB -1.159 17.780 19.000 -0.101 0.000 1.096 72 A HN 0.429 nan 8.150 nan 0.000 0.414 73 R N -1.318 118.693 120.500 -0.814 0.000 2.740 73 R HA 0.632 4.986 4.340 0.023 0.000 0.273 73 R C -0.808 175.305 176.300 -0.311 0.000 0.998 73 R CA -0.693 55.174 56.100 -0.388 0.000 0.900 73 R CB 0.900 30.965 30.300 -0.390 0.000 1.223 73 R HN 0.302 nan 8.270 nan 0.000 0.466 74 F N 1.096 121.198 119.950 0.253 0.000 2.389 74 F HA 0.337 4.875 4.527 0.019 0.000 0.337 74 F C 0.179 176.001 175.800 0.038 0.000 1.112 74 F CA 0.275 58.529 58.000 0.423 0.000 1.192 74 F CB 0.522 39.922 39.000 0.667 0.000 1.185 74 F HN 0.266 nan 8.300 nan 0.000 0.552 75 Y N 0.569 121.086 120.300 0.363 0.000 2.409 75 Y HA 0.651 5.214 4.550 0.022 0.000 0.343 75 Y C -0.307 175.567 175.900 -0.043 0.000 0.973 75 Y CA -1.262 56.870 58.100 0.053 0.000 1.064 75 Y CB 2.123 40.504 38.460 -0.132 0.000 1.207 75 Y HN 0.585 nan 8.280 nan 0.000 0.452 76 A N 4.144 126.859 122.820 -0.174 0.000 2.768 76 A HA 0.624 4.958 4.320 0.023 0.000 0.298 76 A C -2.136 175.419 177.584 -0.050 0.000 1.159 76 A CA -0.289 51.580 52.037 -0.279 0.000 0.783 76 A CB 0.245 18.701 19.000 -0.908 0.000 1.333 76 A HN 0.617 nan 8.150 nan 0.000 0.412 77 L N 2.058 123.376 121.223 0.158 0.000 2.401 77 L HA 0.908 5.262 4.340 0.023 0.000 0.266 77 L C -0.190 176.811 176.870 0.219 0.000 0.991 77 L CA 0.244 55.208 54.840 0.205 0.000 0.818 77 L CB 2.370 44.537 42.059 0.180 0.000 1.321 77 L HN 0.802 nan 8.230 nan 0.000 0.413 78 S N 2.909 118.752 115.700 0.239 0.000 2.556 78 S HA 0.972 5.456 4.470 0.023 0.000 0.271 78 S C -1.116 173.363 174.600 -0.201 0.000 1.135 78 S CA -0.342 57.890 58.200 0.054 0.000 0.858 78 S CB 1.771 64.937 63.200 -0.056 0.000 1.114 78 S HN 1.033 nan 8.310 nan 0.000 0.468 79 A N 2.128 124.527 122.820 -0.702 0.000 2.330 79 A HA 0.750 5.084 4.320 0.023 0.000 0.313 79 A C -0.251 176.954 177.584 -0.633 0.000 1.124 79 A CA -0.973 50.495 52.037 -0.950 0.000 0.774 79 A CB 0.822 18.681 19.000 -1.901 0.000 1.198 79 A HN 1.027 nan 8.150 nan 0.000 0.465 80 K N 0.980 121.131 120.400 -0.415 0.000 2.087 80 K HA 0.832 5.166 4.320 0.023 0.000 0.255 80 K C -0.679 175.801 176.600 -0.199 0.000 0.988 80 K CA -0.344 55.694 56.287 -0.416 0.000 0.915 80 K CB 0.855 33.176 32.500 -0.297 0.000 1.043 80 K HN 0.705 nan 8.250 nan 0.000 0.457 81 F N -2.308 117.587 119.950 -0.091 0.000 2.685 81 F HA 0.364 4.903 4.527 0.020 0.000 0.315 81 F C -0.950 174.903 175.800 0.089 0.000 1.126 81 F CA -1.526 56.505 58.000 0.051 0.000 0.950 81 F CB 0.776 39.869 39.000 0.155 0.000 1.360 81 F HN 0.379 nan 8.300 nan 0.000 0.469 82 E N 1.826 122.255 120.200 0.381 0.000 2.493 82 E HA 0.142 4.506 4.350 0.023 0.000 0.255 82 E C -2.488 174.346 176.600 0.391 0.000 0.999 82 E CA -1.257 55.312 56.400 0.282 0.000 0.934 82 E CB -0.208 29.645 29.700 0.255 0.000 0.940 82 E HN 0.293 nan 8.360 nan 0.000 0.473 83 P HA 0.020 nan 4.420 nan 0.000 0.267 83 P C -0.617 176.874 177.300 0.319 0.000 1.200 83 P CA 0.323 63.529 63.100 0.176 0.000 0.772 83 P CB 0.219 31.933 31.700 0.024 0.000 0.855 84 F N -1.177 118.853 119.950 0.132 0.000 2.686 84 F HA 0.734 5.274 4.527 0.022 0.000 0.311 84 F C -1.018 174.843 175.800 0.102 0.000 1.128 84 F CA -1.111 56.923 58.000 0.057 0.000 0.946 84 F CB 1.162 40.061 39.000 -0.168 0.000 1.336 84 F HN 0.192 nan 8.300 nan 0.000 0.457 85 S N 0.726 116.519 115.700 0.154 0.000 2.532 85 S HA 0.330 4.814 4.470 0.023 0.000 0.301 85 S C 0.023 174.820 174.600 0.329 0.000 1.083 85 S CA -0.554 57.716 58.200 0.117 0.000 1.025 85 S CB 0.970 64.220 63.200 0.084 0.000 1.056 85 S HN 0.894 nan 8.310 nan 0.000 0.494 86 N N 3.247 122.158 118.700 0.352 0.000 2.322 86 N HA 0.010 4.764 4.740 0.023 0.000 0.194 86 N C -0.054 175.686 175.510 0.384 0.000 1.126 86 N CA -0.221 53.080 53.050 0.419 0.000 0.845 86 N CB -0.073 38.698 38.487 0.473 0.000 0.976 86 N HN 0.488 nan 8.380 nan 0.000 0.475 87 K N 0.548 121.092 120.400 0.240 0.000 2.416 87 K HA 0.258 4.592 4.320 0.023 0.000 0.283 87 K C 0.900 177.669 176.600 0.282 0.000 1.037 87 K CA 1.039 57.455 56.287 0.215 0.000 0.995 87 K CB -0.051 32.477 32.500 0.046 0.000 0.938 87 K HN 0.285 nan 8.250 nan 0.000 0.475 88 G N 2.518 111.538 108.800 0.366 0.000 2.176 88 G HA2 -0.287 3.687 3.960 0.023 0.000 0.253 88 G HA3 -0.287 3.687 3.960 0.023 0.000 0.253 88 G C -0.337 174.653 174.900 0.150 0.000 0.979 88 G CA 0.713 45.935 45.100 0.204 0.000 0.641 88 G HN 0.703 nan 8.290 nan 0.000 0.530 89 Q N -0.826 119.096 119.800 0.203 0.000 2.615 89 Q HA 0.703 5.057 4.340 0.023 0.000 0.298 89 Q C -0.753 175.342 176.000 0.159 0.000 1.023 89 Q CA -0.659 55.234 55.803 0.150 0.000 0.768 89 Q CB 0.837 29.676 28.738 0.168 0.000 1.500 89 Q HN 0.097 nan 8.270 nan 0.000 0.441 90 T N 1.462 116.085 114.554 0.115 0.000 2.913 90 T HA 0.399 4.763 4.350 0.023 0.000 0.297 90 T C -0.627 174.177 174.700 0.173 0.000 1.029 90 T CA -0.347 61.820 62.100 0.112 0.000 1.104 90 T CB 0.399 69.308 68.868 0.068 0.000 0.964 90 T HN 0.418 nan 8.240 nan 0.000 0.532 91 L N 4.060 125.388 121.223 0.175 0.000 2.333 91 L HA 0.697 5.051 4.340 0.023 0.000 0.280 91 L C -1.234 175.700 176.870 0.108 0.000 1.004 91 L CA -0.532 54.403 54.840 0.160 0.000 0.820 91 L CB 1.555 43.702 42.059 0.147 0.000 1.247 91 L HN 0.428 nan 8.230 nan 0.000 0.416 92 V N 5.534 125.503 119.914 0.092 0.000 2.531 92 V HA 0.603 4.737 4.120 0.023 0.000 0.301 92 V C -0.648 175.497 176.094 0.085 0.000 1.034 92 V CA -0.703 61.639 62.300 0.069 0.000 0.865 92 V CB 1.887 33.750 31.823 0.066 0.000 0.995 92 V HN 0.512 nan 8.190 nan 0.000 0.424 93 V N 4.699 124.662 119.914 0.081 0.000 2.448 93 V HA 0.634 4.768 4.120 0.023 0.000 0.295 93 V C -0.381 175.890 176.094 0.296 0.000 1.025 93 V CA -0.411 62.013 62.300 0.206 0.000 0.859 93 V CB 1.547 33.508 31.823 0.230 0.000 0.988 93 V HN 0.975 nan 8.190 nan 0.000 0.431 94 Q N 4.154 124.197 119.800 0.405 0.000 2.345 94 Q HA 0.815 5.169 4.340 0.023 0.000 0.275 94 Q C -1.794 174.502 176.000 0.493 0.000 1.063 94 Q CA -0.608 55.393 55.803 0.330 0.000 0.819 94 Q CB 2.802 31.663 28.738 0.205 0.000 1.356 94 Q HN 0.749 nan 8.270 nan 0.000 0.418 95 F N -1.781 118.291 119.950 0.204 0.000 2.770 95 F HA 0.605 5.141 4.527 0.015 0.000 0.313 95 F C -1.254 174.563 175.800 0.028 0.000 1.154 95 F CA -0.903 57.100 58.000 0.004 0.000 0.923 95 F CB 0.853 39.740 39.000 -0.190 0.000 1.301 95 F HN 0.392 nan 8.300 nan 0.000 0.449 96 T N -0.261 114.343 114.554 0.084 0.000 2.895 96 T HA 0.824 5.188 4.350 0.023 0.000 0.283 96 T C -1.226 173.544 174.700 0.117 0.000 1.014 96 T CA -0.805 61.325 62.100 0.048 0.000 1.037 96 T CB 1.681 70.573 68.868 0.040 0.000 1.006 96 T HN 0.794 nan 8.240 nan 0.000 0.468 97 V N 2.476 122.430 119.914 0.067 0.000 2.531 97 V HA 0.598 4.732 4.120 0.023 0.000 0.301 97 V C -0.301 175.661 176.094 -0.222 0.000 1.034 97 V CA -0.860 61.347 62.300 -0.154 0.000 0.865 97 V CB 1.870 33.637 31.823 -0.094 0.000 0.995 97 V HN 1.019 nan 8.190 nan 0.000 0.424 98 K N 3.254 123.420 120.400 -0.390 0.000 2.559 98 K HA 0.455 4.789 4.320 0.023 0.000 0.249 98 K C -0.662 175.749 176.600 -0.314 0.000 0.958 98 K CA -0.593 55.534 56.287 -0.267 0.000 0.901 98 K CB 0.592 32.963 32.500 -0.215 0.000 1.124 98 K HN 0.866 nan 8.250 nan 0.000 0.437 99 H N 2.844 121.864 119.070 -0.084 0.000 2.799 99 H HA 0.014 4.582 4.556 0.020 0.000 0.225 99 H C 0.890 176.165 175.328 -0.087 0.000 1.904 99 H CA -0.130 55.858 56.048 -0.099 0.000 1.344 99 H CB 0.549 30.284 29.762 -0.044 0.000 1.744 99 H HN 0.711 nan 8.280 nan 0.000 0.542 100 E N 1.660 121.835 120.200 -0.042 0.000 2.219 100 E HA -0.243 4.121 4.350 0.023 0.000 0.198 100 E C 1.954 178.555 176.600 0.002 0.000 0.998 100 E CA 1.017 57.381 56.400 -0.061 0.000 0.818 100 E CB 0.279 29.857 29.700 -0.202 0.000 0.741 100 E HN 0.696 nan 8.360 nan 0.000 0.477 101 Q N 0.493 120.286 119.800 -0.012 0.000 2.472 101 Q HA -0.109 4.245 4.340 0.023 0.000 0.208 101 Q C -0.351 175.637 176.000 -0.020 0.000 0.958 101 Q CA 0.901 56.692 55.803 -0.021 0.000 0.932 101 Q CB -0.512 28.198 28.738 -0.046 0.000 1.007 101 Q HN 0.225 nan 8.270 nan 0.000 0.508 102 N N 0.822 119.517 118.700 -0.008 0.000 2.573 102 N HA -0.168 4.586 4.740 0.023 0.000 0.275 102 N C -0.859 174.623 175.510 -0.048 0.000 1.208 102 N CA 0.418 53.458 53.050 -0.017 0.000 0.688 102 N CB -1.218 37.258 38.487 -0.020 0.000 0.882 102 N HN 0.498 nan 8.380 nan 0.000 0.548 103 I N 0.848 121.363 120.570 -0.092 0.000 2.692 103 I HA -0.029 4.155 4.170 0.023 0.000 0.284 103 I C 1.347 177.391 176.117 -0.121 0.000 1.159 103 I CA 0.070 61.273 61.300 -0.162 0.000 1.423 103 I CB 0.638 38.412 38.000 -0.377 0.000 1.380 103 I HN 0.439 nan 8.210 nan 0.000 0.580 104 D N 5.249 125.592 120.400 -0.094 0.000 2.290 104 D HA 0.000 4.654 4.640 0.023 0.000 0.224 104 D C 0.252 176.527 176.300 -0.041 0.000 0.967 104 D CA 0.422 54.390 54.000 -0.052 0.000 0.893 104 D CB -0.028 40.755 40.800 -0.028 0.000 1.037 104 D HN 0.393 nan 8.370 nan 0.000 0.477 105 C N 0.136 119.409 119.300 -0.044 0.000 2.642 105 C HA 0.806 5.280 4.460 0.023 0.000 0.344 105 C C -0.707 174.264 174.990 -0.032 0.000 1.110 105 C CA 0.493 59.517 59.018 0.010 0.000 1.298 105 C CB 0.619 28.420 27.740 0.102 0.000 1.827 105 C HN 0.667 nan 8.230 nan 0.000 0.467 106 G N 3.421 112.217 108.800 -0.006 0.000 2.429 106 G HA2 0.539 4.513 3.960 0.023 0.000 0.300 106 G HA3 0.539 4.513 3.960 0.023 0.000 0.300 106 G C -0.465 174.471 174.900 0.060 0.000 1.598 106 G CA 0.150 45.242 45.100 -0.013 0.000 0.863 106 G HN 1.345 nan 8.290 nan 0.000 0.614 107 G N -1.080 107.778 108.800 0.097 0.000 2.503 107 G HA2 0.600 4.574 3.960 0.023 0.000 0.257 107 G HA3 0.600 4.574 3.960 0.023 0.000 0.257 107 G C 0.763 175.677 174.900 0.023 0.000 1.214 107 G CA 0.290 45.394 45.100 0.006 0.000 0.839 107 G HN 1.660 nan 8.290 nan 0.000 0.559 108 G N -0.125 108.697 108.800 0.038 0.000 4.658 108 G HA2 0.430 4.404 3.960 0.023 0.000 0.279 108 G HA3 0.430 4.404 3.960 0.023 0.000 0.279 108 G C -0.211 174.836 174.900 0.245 0.000 0.997 108 G CA -0.378 44.902 45.100 0.299 0.000 0.765 108 G HN 0.719 nan 8.290 nan 0.000 0.442 109 Y N -0.361 120.042 120.300 0.172 0.000 2.534 109 Y HA 0.798 5.381 4.550 0.056 0.000 0.329 109 Y C 0.140 175.977 175.900 -0.104 0.000 1.154 109 Y CA -1.874 56.249 58.100 0.039 0.000 1.192 109 Y CB 1.305 39.777 38.460 0.021 0.000 1.275 109 Y HN 0.151 nan 8.280 nan 0.000 0.491 110 V N -0.902 119.047 119.914 0.059 0.000 2.994 110 V HA 0.694 4.828 4.120 0.023 0.000 0.318 110 V C -0.903 175.171 176.094 -0.034 0.000 1.085 110 V CA -1.561 60.706 62.300 -0.056 0.000 0.998 110 V CB 1.823 33.553 31.823 -0.155 0.000 1.063 110 V HN 0.866 nan 8.190 nan 0.000 0.447 111 K N 2.580 122.889 120.400 -0.152 0.000 2.397 111 K HA 0.674 5.008 4.320 0.023 0.000 0.253 111 K C -1.487 174.845 176.600 -0.447 0.000 0.932 111 K CA -0.594 55.404 56.287 -0.481 0.000 0.795 111 K CB 2.255 34.306 32.500 -0.748 0.000 1.159 111 K HN 0.661 nan 8.250 nan 0.000 0.424 112 L N 4.319 125.302 121.223 -0.400 0.000 2.280 112 L HA 0.475 4.829 4.340 0.023 0.000 0.287 112 L C -0.827 175.884 176.870 -0.264 0.000 1.023 112 L CA -0.706 54.066 54.840 -0.114 0.000 0.819 112 L CB 0.221 42.408 42.059 0.213 0.000 1.212 112 L HN 0.422 nan 8.230 nan 0.000 0.420 113 F N 4.009 123.961 119.950 0.004 0.000 2.425 113 F HA 0.573 5.120 4.527 0.033 0.000 0.331 113 F C -1.822 173.851 175.800 -0.212 0.000 1.085 113 F CA -2.221 55.723 58.000 -0.093 0.000 1.028 113 F CB 1.081 40.026 39.000 -0.091 0.000 1.177 113 F HN 0.287 nan 8.300 nan 0.000 0.487 114 P HA 0.133 nan 4.420 nan 0.000 0.277 114 P C -0.669 176.553 177.300 -0.131 0.000 1.271 114 P CA -0.463 62.523 63.100 -0.190 0.000 0.795 114 P CB 0.679 32.261 31.700 -0.197 0.000 1.101 115 S N -0.989 114.619 115.700 -0.153 0.000 2.563 115 S HA 0.337 4.821 4.470 0.023 0.000 0.284 115 S C 1.416 175.952 174.600 -0.107 0.000 1.331 115 S CA 1.309 59.429 58.200 -0.133 0.000 1.047 115 S CB -0.771 62.361 63.200 -0.112 0.000 0.859 115 S HN 0.943 nan 8.310 nan 0.000 0.514 116 G N 0.832 109.567 108.800 -0.108 0.000 2.176 116 G HA2 -0.211 3.763 3.960 0.023 0.000 0.232 116 G HA3 -0.211 3.763 3.960 0.023 0.000 0.232 116 G C -0.150 174.686 174.900 -0.107 0.000 0.986 116 G CA -0.075 44.969 45.100 -0.093 0.000 0.643 116 G HN 0.668 nan 8.290 nan 0.000 0.522 117 L N 1.770 122.907 121.223 -0.143 0.000 2.410 117 L HA 0.571 4.925 4.340 0.023 0.000 0.273 117 L C 0.084 176.842 176.870 -0.187 0.000 1.144 117 L CA -0.431 54.284 54.840 -0.209 0.000 0.863 117 L CB 0.896 42.740 42.059 -0.357 0.000 1.140 117 L HN 0.116 nan 8.230 nan 0.000 0.463 118 D N 3.940 124.245 120.400 -0.158 0.000 2.402 118 D HA 0.056 4.710 4.640 0.023 0.000 0.235 118 D C 0.804 177.025 176.300 -0.131 0.000 1.226 118 D CA 0.206 54.140 54.000 -0.110 0.000 0.918 118 D CB 0.885 41.650 40.800 -0.059 0.000 1.043 118 D HN 0.681 nan 8.370 nan 0.000 0.506 119 Q N 2.279 122.000 119.800 -0.133 0.000 2.181 119 Q HA -0.155 4.199 4.340 0.023 0.000 0.205 119 Q C 1.198 177.170 176.000 -0.046 0.000 0.980 119 Q CA 1.034 56.761 55.803 -0.126 0.000 0.862 119 Q CB 0.266 28.939 28.738 -0.108 0.000 0.905 119 Q HN 0.420 nan 8.270 nan 0.000 0.429 120 K N 0.116 120.511 120.400 -0.009 0.000 2.486 120 K HA -0.078 4.256 4.320 0.023 0.000 0.194 120 K C 0.597 177.256 176.600 0.099 0.000 1.033 120 K CA 0.690 57.006 56.287 0.049 0.000 1.004 120 K CB 0.289 32.812 32.500 0.039 0.000 0.798 120 K HN 0.041 nan 8.250 nan 0.000 0.495 121 D N 0.070 120.514 120.400 0.072 0.000 2.469 121 D HA 0.064 4.718 4.640 0.023 0.000 0.213 121 D C -0.180 176.183 176.300 0.104 0.000 1.135 121 D CA -0.150 53.943 54.000 0.154 0.000 0.834 121 D CB 0.398 41.266 40.800 0.113 0.000 1.009 121 D HN -0.010 nan 8.370 nan 0.000 0.507 122 M N 1.334 120.940 119.600 0.010 0.000 2.246 122 M HA 0.116 4.610 4.480 0.023 0.000 0.350 122 M C -1.190 175.136 176.300 0.043 0.000 1.406 122 M CA 0.562 55.820 55.300 -0.070 0.000 1.089 122 M CB 0.230 32.726 32.600 -0.173 0.000 1.782 122 M HN 0.096 nan 8.290 nan 0.000 0.457 123 H N 3.468 122.448 119.070 -0.150 0.000 3.174 123 H HA 0.172 4.744 4.556 0.028 0.000 0.307 123 H C 0.111 175.372 175.328 -0.112 0.000 1.116 123 H CA 0.538 56.518 56.048 -0.114 0.000 1.489 123 H CB 0.786 30.449 29.762 -0.164 0.000 2.104 123 H HN 0.965 nan 8.280 nan 0.000 0.414 124 G N 4.378 112.916 108.800 -0.436 0.000 2.305 124 G HA2 -0.249 3.725 3.960 0.023 0.000 0.287 124 G HA3 -0.249 3.725 3.960 0.023 0.000 0.287 124 G C -0.022 174.844 174.900 -0.058 0.000 1.036 124 G CA 0.763 45.690 45.100 -0.289 0.000 0.887 124 G HN 0.740 nan 8.290 nan 0.000 0.505 125 D N -0.283 120.167 120.400 0.083 0.000 2.383 125 D HA 0.532 5.186 4.640 0.023 0.000 0.252 125 D C 1.455 177.966 176.300 0.352 0.000 1.166 125 D CA 0.835 54.955 54.000 0.201 0.000 0.879 125 D CB 0.909 41.875 40.800 0.276 0.000 1.164 125 D HN 0.382 nan 8.370 nan 0.000 0.462 126 S N 3.067 118.873 115.700 0.177 0.000 2.497 126 S HA -0.036 4.448 4.470 0.023 0.000 0.218 126 S C 0.873 175.304 174.600 -0.282 0.000 1.023 126 S CA -0.130 58.070 58.200 0.001 0.000 0.913 126 S CB 0.131 63.306 63.200 -0.043 0.000 0.800 126 S HN 0.566 nan 8.310 nan 0.000 0.505 127 E N 1.753 121.927 120.200 -0.043 0.000 2.346 127 E HA 0.275 4.639 4.350 0.023 0.000 0.317 127 E C -0.777 175.874 176.600 0.084 0.000 1.404 127 E CA -0.573 55.788 56.400 -0.065 0.000 1.534 127 E CB -1.046 28.647 29.700 -0.011 0.000 1.309 127 E HN 0.801 nan 8.360 nan 0.000 0.499 128 Y N -1.030 119.262 120.300 -0.013 0.000 2.568 128 Y HA 0.463 5.015 4.550 0.003 0.000 0.327 128 Y C 0.910 176.625 175.900 -0.308 0.000 1.163 128 Y CA -1.396 56.529 58.100 -0.290 0.000 1.219 128 Y CB 0.418 38.433 38.460 -0.741 0.000 1.308 128 Y HN -0.254 nan 8.280 nan 0.000 0.503 129 N N 0.581 119.131 118.700 -0.250 0.000 2.197 129 N HA 0.147 4.901 4.740 0.023 0.000 0.184 129 N C -0.381 174.955 175.510 -0.290 0.000 1.030 129 N CA 1.090 53.774 53.050 -0.610 0.000 0.851 129 N CB 0.315 38.040 38.487 -1.271 0.000 1.003 129 N HN 0.644 nan 8.380 nan 0.000 0.430 130 I N 0.379 120.892 120.570 -0.095 0.000 2.619 130 I HA 0.291 4.475 4.170 0.023 0.000 0.292 130 I C -0.827 175.165 176.117 -0.209 0.000 1.100 130 I CA -0.382 60.840 61.300 -0.130 0.000 1.043 130 I CB 2.937 40.810 38.000 -0.211 0.000 1.239 130 I HN -0.079 nan 8.210 nan 0.000 0.420 131 M N 6.798 126.247 119.600 -0.253 0.000 2.294 131 M HA 0.561 5.055 4.480 0.023 0.000 0.335 131 M C -2.062 174.254 176.300 0.026 0.000 1.079 131 M CA -0.583 54.505 55.300 -0.355 0.000 0.982 131 M CB 1.861 34.062 32.600 -0.664 0.000 1.651 131 M HN 0.566 nan 8.290 nan 0.000 0.437 132 F N 4.197 124.141 119.950 -0.009 0.000 2.604 132 F HA 0.768 5.296 4.527 0.001 0.000 0.316 132 F C -0.646 175.362 175.800 0.347 0.000 1.136 132 F CA 0.335 58.434 58.000 0.165 0.000 0.989 132 F CB 1.694 40.805 39.000 0.185 0.000 1.258 132 F HN 0.757 nan 8.300 nan 0.000 0.451 133 G N 4.621 113.073 108.800 -0.581 0.000 2.359 133 G HA2 0.241 4.215 3.960 0.023 0.000 0.314 133 G HA3 0.241 4.215 3.960 0.023 0.000 0.314 133 G C -3.513 171.228 174.900 -0.266 0.000 1.364 133 G CA -0.929 43.816 45.100 -0.590 0.000 0.978 133 G HN 0.444 nan 8.290 nan 0.000 0.615 134 P HA 0.356 nan 4.420 nan 0.000 0.268 134 P C -1.040 176.350 177.300 0.149 0.000 1.205 134 P CA 0.484 63.457 63.100 -0.212 0.000 0.771 134 P CB 1.469 32.964 31.700 -0.342 0.000 0.858 135 D N 2.087 122.575 120.400 0.147 0.000 2.780 135 D HA 0.560 5.214 4.640 0.023 0.000 0.242 135 D C -1.068 175.301 176.300 0.115 0.000 1.135 135 D CA -0.493 53.661 54.000 0.255 0.000 0.859 135 D CB 1.017 42.066 40.800 0.415 0.000 1.530 135 D HN 0.173 nan 8.370 nan 0.000 0.493 136 I N 2.529 123.157 120.570 0.096 0.000 2.498 136 I HA 0.417 4.601 4.170 0.023 0.000 0.290 136 I C -0.891 175.257 176.117 0.051 0.000 1.032 136 I CA -0.866 60.451 61.300 0.028 0.000 1.073 136 I CB 2.209 40.170 38.000 -0.065 0.000 1.251 136 I HN 0.372 nan 8.210 nan 0.000 0.426 137 C N 5.875 125.207 119.300 0.054 0.000 3.384 137 C HA 0.677 5.151 4.460 0.023 0.000 0.294 137 C C 0.335 175.354 174.990 0.048 0.000 1.062 137 C CA 0.291 59.351 59.018 0.071 0.000 1.325 137 C CB -0.755 27.053 27.740 0.112 0.000 1.793 137 C HN 1.165 nan 8.230 nan 0.000 0.563 138 G N 6.216 115.034 108.800 0.030 0.000 2.814 138 G HA2 -0.126 3.848 3.960 0.023 0.000 0.677 138 G HA3 -0.126 3.848 3.960 0.023 0.000 0.677 138 G C -1.806 173.103 174.900 0.015 0.000 1.429 138 G CA -0.265 44.848 45.100 0.022 0.000 0.868 138 G HN 0.341 nan 8.290 nan 0.000 0.553 139 P HA -0.011 nan 4.420 nan 0.000 0.219 139 P C 1.932 179.238 177.300 0.010 0.000 1.146 139 P CA 2.012 65.118 63.100 0.010 0.000 0.808 139 P CB -0.080 31.625 31.700 0.009 0.000 0.779 140 G N -1.717 107.091 108.800 0.013 0.000 2.511 140 G HA2 -0.062 3.912 3.960 0.023 0.000 0.217 140 G HA3 -0.062 3.912 3.960 0.023 0.000 0.217 140 G C 0.321 175.229 174.900 0.012 0.000 1.133 140 G CA 0.536 45.643 45.100 0.013 0.000 0.792 140 G HN 0.232 nan 8.290 nan 0.000 0.539 141 T N 0.195 114.760 114.554 0.018 0.000 2.809 141 T HA 0.557 4.921 4.350 0.023 0.000 0.296 141 T C -0.406 174.300 174.700 0.011 0.000 1.015 141 T CA -0.415 61.696 62.100 0.017 0.000 0.954 141 T CB 1.527 70.420 68.868 0.042 0.000 0.950 141 T HN 0.106 nan 8.240 nan 0.000 0.450 142 K N 3.684 124.081 120.400 -0.006 0.000 3.218 142 K HA 0.181 4.515 4.320 0.023 0.000 0.187 142 K C -0.716 175.869 176.600 -0.024 0.000 1.186 142 K CA -0.494 55.791 56.287 -0.003 0.000 0.827 142 K CB 0.292 32.795 32.500 0.005 0.000 1.083 142 K HN 0.640 nan 8.250 nan 0.000 0.583 143 K N -0.184 120.175 120.400 -0.068 0.000 2.385 143 K HA 0.491 4.825 4.320 0.023 0.000 0.248 143 K C -0.939 175.558 176.600 -0.172 0.000 0.955 143 K CA -0.935 55.274 56.287 -0.130 0.000 0.816 143 K CB 2.158 34.530 32.500 -0.213 0.000 1.250 143 K HN -0.078 nan 8.250 nan 0.000 0.434 144 V N 3.430 123.270 119.914 -0.124 0.000 2.350 144 V HA 0.161 4.295 4.120 0.023 0.000 0.276 144 V C -0.097 175.941 176.094 -0.093 0.000 1.028 144 V CA -0.758 61.478 62.300 -0.106 0.000 0.860 144 V CB 0.544 32.384 31.823 0.028 0.000 0.990 144 V HN 0.688 nan 8.190 nan 0.000 0.453 145 H N 3.370 122.436 119.070 -0.006 0.000 2.732 145 H HA 0.391 4.915 4.556 -0.055 0.000 0.351 145 H C -0.496 174.945 175.328 0.189 0.000 1.090 145 H CA 0.036 56.102 56.048 0.030 0.000 1.431 145 H CB 1.751 31.456 29.762 -0.096 0.000 1.447 145 H HN 0.419 nan 8.280 nan 0.000 0.582 146 V N 6.259 126.403 119.914 0.384 0.000 2.439 146 V HA 0.252 4.386 4.120 0.023 0.000 0.277 146 V C 0.059 176.455 176.094 0.504 0.000 1.008 146 V CA -0.408 62.175 62.300 0.471 0.000 0.846 146 V CB 0.667 32.839 31.823 0.581 0.000 1.031 146 V HN 0.511 nan 8.190 nan 0.000 0.441 147 I N 4.274 124.999 120.570 0.259 0.000 2.433 147 I HA 0.575 4.759 4.170 0.023 0.000 0.292 147 I C -0.919 175.245 176.117 0.078 0.000 1.001 147 I CA -0.394 61.084 61.300 0.297 0.000 1.119 147 I CB 1.937 40.078 38.000 0.235 0.000 1.289 147 I HN 0.330 nan 8.210 nan 0.000 0.438 148 F N 4.255 124.372 119.950 0.278 0.000 2.458 148 F HA 0.332 4.854 4.527 -0.007 0.000 0.336 148 F C 0.595 176.564 175.800 0.283 0.000 1.114 148 F CA -0.590 57.550 58.000 0.234 0.000 0.987 148 F CB 1.376 40.451 39.000 0.125 0.000 1.130 148 F HN 0.435 nan 8.300 nan 0.000 0.458 149 N N 3.149 122.084 118.700 0.391 0.000 2.430 149 N HA 0.142 4.896 4.740 0.023 0.000 0.265 149 N C -1.889 173.880 175.510 0.431 0.000 1.100 149 N CA 0.037 53.245 53.050 0.263 0.000 0.961 149 N CB 0.641 39.139 38.487 0.018 0.000 1.075 149 N HN 0.629 nan 8.380 nan 0.000 0.478 150 Y N 2.868 123.269 120.300 0.169 0.000 2.390 150 Y HA 0.160 4.722 4.550 0.020 0.000 0.324 150 Y C -0.304 175.637 175.900 0.067 0.000 1.151 150 Y CA -0.673 57.471 58.100 0.074 0.000 1.053 150 Y CB 0.933 39.414 38.460 0.037 0.000 1.277 150 Y HN 0.666 nan 8.280 nan 0.000 0.432 151 K N 4.136 124.269 120.400 -0.444 0.000 3.069 151 K HA -0.203 4.131 4.320 0.023 0.000 0.267 151 K C 0.757 177.282 176.600 -0.125 0.000 1.082 151 K CA 1.121 57.213 56.287 -0.325 0.000 0.782 151 K CB -1.508 30.811 32.500 -0.302 0.000 1.230 151 K HN 1.542 nan 8.250 nan 0.000 0.488 152 G N 0.083 108.832 108.800 -0.085 0.000 2.179 152 G HA2 -0.317 3.657 3.960 0.023 0.000 0.257 152 G HA3 -0.317 3.657 3.960 0.023 0.000 0.257 152 G C -0.283 174.604 174.900 -0.022 0.000 1.010 152 G CA 0.800 45.868 45.100 -0.053 0.000 0.736 152 G HN 0.172 nan 8.290 nan 0.000 0.513 153 K N 0.091 120.507 120.400 0.025 0.000 2.443 153 K HA 0.314 4.648 4.320 0.023 0.000 0.252 153 K C -0.664 175.999 176.600 0.105 0.000 0.933 153 K CA -0.973 55.351 56.287 0.060 0.000 0.792 153 K CB 1.239 33.797 32.500 0.095 0.000 1.185 153 K HN 0.086 nan 8.250 nan 0.000 0.425 154 N N 1.931 120.665 118.700 0.057 0.000 2.402 154 N HA 0.126 4.880 4.740 0.023 0.000 0.252 154 N C -0.506 175.113 175.510 0.181 0.000 1.118 154 N CA -0.136 52.969 53.050 0.091 0.000 0.945 154 N CB 0.804 39.295 38.487 0.007 0.000 1.147 154 N HN 0.173 nan 8.380 nan 0.000 0.495 155 V N 3.600 123.686 119.914 0.286 0.000 2.407 155 V HA 0.319 4.453 4.120 0.023 0.000 0.278 155 V C 0.393 176.750 176.094 0.438 0.000 1.037 155 V CA -0.797 61.679 62.300 0.292 0.000 0.900 155 V CB 1.013 32.959 31.823 0.205 0.000 0.983 155 V HN 0.360 nan 8.190 nan 0.000 0.459 156 L N 4.946 126.344 121.223 0.292 0.000 2.357 156 L HA 0.494 4.848 4.340 0.023 0.000 0.273 156 L C 0.140 176.978 176.870 -0.054 0.000 1.080 156 L CA -0.135 54.847 54.840 0.236 0.000 0.803 156 L CB 1.269 43.409 42.059 0.134 0.000 1.174 156 L HN 0.557 nan 8.230 nan 0.000 0.443 157 I N 2.217 122.622 120.570 -0.275 0.000 2.710 157 I HA -0.077 4.107 4.170 0.023 0.000 0.286 157 I C 0.769 176.554 176.117 -0.554 0.000 1.181 157 I CA 0.123 60.816 61.300 -1.012 0.000 1.430 157 I CB 0.542 38.053 38.000 -0.816 0.000 1.367 157 I HN 0.669 nan 8.210 nan 0.000 0.577 158 N N 6.652 124.999 118.700 -0.588 0.000 2.521 158 N HA 0.026 4.780 4.740 0.023 0.000 0.188 158 N C -0.437 174.946 175.510 -0.212 0.000 1.146 158 N CA 0.649 53.521 53.050 -0.297 0.000 0.893 158 N CB 0.032 38.380 38.487 -0.230 0.000 0.975 158 N HN 0.494 nan 8.380 nan 0.000 0.451 159 K N 0.639 120.891 120.400 -0.246 0.000 2.110 159 K HA 0.159 4.493 4.320 0.023 0.000 0.263 159 K C -0.665 175.883 176.600 -0.087 0.000 0.975 159 K CA -0.446 55.766 56.287 -0.125 0.000 0.895 159 K CB 1.526 33.982 32.500 -0.072 0.000 1.060 159 K HN -0.039 nan 8.250 nan 0.000 0.448 160 D N 3.417 123.789 120.400 -0.046 0.000 2.428 160 D HA 0.237 4.891 4.640 0.023 0.000 0.221 160 D C -0.715 175.579 176.300 -0.010 0.000 1.123 160 D CA -0.337 53.642 54.000 -0.035 0.000 0.869 160 D CB 0.425 41.208 40.800 -0.029 0.000 1.032 160 D HN 0.328 nan 8.370 nan 0.000 0.506 161 I N 3.324 123.893 120.570 -0.002 0.000 2.339 161 I HA 0.283 4.467 4.170 0.023 0.000 0.290 161 I C 0.648 176.776 176.117 0.018 0.000 0.994 161 I CA -0.747 60.572 61.300 0.032 0.000 1.191 161 I CB 1.606 39.658 38.000 0.088 0.000 1.343 161 I HN 0.046 nan 8.210 nan 0.000 0.458 162 R N 4.729 125.242 120.500 0.023 0.000 2.340 162 R HA 0.336 4.690 4.340 0.023 0.000 0.300 162 R C 0.131 176.457 176.300 0.044 0.000 1.069 162 R CA -0.174 55.936 56.100 0.017 0.000 0.984 162 R CB 0.900 31.205 30.300 0.008 0.000 1.003 162 R HN 0.835 nan 8.270 nan 0.000 0.459 163 S N 3.375 119.104 115.700 0.049 0.000 2.672 163 S HA 0.389 4.873 4.470 0.023 0.000 0.276 163 S C -0.460 174.182 174.600 0.070 0.000 1.207 163 S CA -0.944 57.322 58.200 0.110 0.000 1.002 163 S CB 1.360 64.608 63.200 0.081 0.000 0.998 163 S HN 0.406 nan 8.310 nan 0.000 0.542 164 K N 1.502 121.951 120.400 0.082 0.000 2.218 164 K HA 0.216 4.550 4.320 0.023 0.000 0.276 164 K C -0.245 176.407 176.600 0.086 0.000 1.022 164 K CA -0.208 56.040 56.287 -0.065 0.000 0.946 164 K CB 0.886 33.073 32.500 -0.521 0.000 1.000 164 K HN 0.868 nan 8.250 nan 0.000 0.468 165 D N -0.892 119.556 120.400 0.080 0.000 2.503 165 D HA -0.028 4.626 4.640 0.023 0.000 0.218 165 D C 0.091 176.471 176.300 0.134 0.000 1.183 165 D CA -0.213 53.852 54.000 0.108 0.000 0.827 165 D CB 0.059 40.891 40.800 0.053 0.000 1.034 165 D HN 0.463 nan 8.370 nan 0.000 0.510 166 D N 0.626 121.146 120.400 0.200 0.000 2.469 166 D HA 0.124 4.778 4.640 0.023 0.000 0.278 166 D C 0.578 176.977 176.300 0.166 0.000 1.231 166 D CA -0.378 53.750 54.000 0.213 0.000 1.075 166 D CB 0.364 41.380 40.800 0.360 0.000 1.121 166 D HN -0.100 nan 8.370 nan 0.000 0.571 167 E N -1.595 118.584 120.200 -0.035 0.000 2.479 167 E HA 0.210 4.574 4.350 0.023 0.000 0.193 167 E C -0.482 176.011 176.600 -0.178 0.000 1.049 167 E CA -0.133 56.174 56.400 -0.156 0.000 0.870 167 E CB -0.310 29.218 29.700 -0.286 0.000 0.944 167 E HN 0.250 nan 8.360 nan 0.000 0.492 168 F N 0.435 120.511 119.950 0.209 0.000 2.411 168 F HA 0.365 4.905 4.527 0.022 0.000 0.324 168 F C 0.949 176.669 175.800 -0.133 0.000 1.086 168 F CA -1.183 56.860 58.000 0.072 0.000 1.028 168 F CB 0.877 39.876 39.000 -0.001 0.000 1.284 168 F HN -0.373 nan 8.300 nan 0.000 0.501 169 T N 1.826 116.401 114.554 0.034 0.000 2.814 169 T HA 0.207 4.571 4.350 0.023 0.000 0.297 169 T C -0.601 173.998 174.700 -0.168 0.000 0.956 169 T CA -0.120 61.961 62.100 -0.031 0.000 1.123 169 T CB -0.264 68.635 68.868 0.052 0.000 0.902 169 T HN 0.319 nan 8.240 nan 0.000 0.528 170 H N 1.990 121.104 119.070 0.075 0.000 2.637 170 H HA 0.396 4.967 4.556 0.026 0.000 0.363 170 H C -0.639 174.415 175.328 -0.456 0.000 1.131 170 H CA -0.865 55.060 56.048 -0.205 0.000 1.183 170 H CB 2.057 31.655 29.762 -0.273 0.000 1.637 170 H HN 0.347 nan 8.280 nan 0.000 0.531 171 L N 3.201 123.954 121.223 -0.782 0.000 2.276 171 L HA 0.246 4.600 4.340 0.023 0.000 0.286 171 L C -1.276 175.155 176.870 -0.731 0.000 1.061 171 L CA -0.172 54.260 54.840 -0.681 0.000 0.807 171 L CB 0.017 41.568 42.059 -0.847 0.000 1.177 171 L HN 0.407 nan 8.230 nan 0.000 0.429 172 Y N 2.761 122.807 120.300 -0.422 0.000 2.341 172 Y HA 0.605 5.171 4.550 0.026 0.000 0.338 172 Y C 0.005 175.846 175.900 -0.099 0.000 0.965 172 Y CA -0.627 57.280 58.100 -0.320 0.000 1.108 172 Y CB 2.163 40.257 38.460 -0.611 0.000 1.180 172 Y HN 0.501 nan 8.280 nan 0.000 0.458 173 T N 4.903 119.618 114.554 0.268 0.000 2.881 173 T HA 0.419 4.783 4.350 0.023 0.000 0.291 173 T C -1.551 173.122 174.700 -0.046 0.000 0.990 173 T CA -0.543 61.632 62.100 0.125 0.000 0.976 173 T CB 1.088 69.964 68.868 0.013 0.000 0.970 173 T HN 0.365 nan 8.240 nan 0.000 0.438 174 L N 4.755 125.725 121.223 -0.422 0.000 2.313 174 L HA 0.712 5.066 4.340 0.023 0.000 0.283 174 L C -1.300 175.481 176.870 -0.148 0.000 1.013 174 L CA -0.589 53.922 54.840 -0.548 0.000 0.816 174 L CB 0.656 41.972 42.059 -1.239 0.000 1.236 174 L HN 0.643 nan 8.230 nan 0.000 0.419 175 I N 5.753 126.321 120.570 -0.002 0.000 2.378 175 I HA 0.467 4.651 4.170 0.023 0.000 0.291 175 I C -0.866 175.343 176.117 0.153 0.000 0.992 175 I CA -0.760 60.578 61.300 0.064 0.000 1.154 175 I CB 1.876 39.905 38.000 0.048 0.000 1.315 175 I HN 0.259 nan 8.210 nan 0.000 0.448 176 V N 6.904 126.917 119.914 0.166 0.000 2.407 176 V HA 0.473 4.607 4.120 0.023 0.000 0.291 176 V C 0.001 176.176 176.094 0.136 0.000 1.018 176 V CA -0.708 61.726 62.300 0.223 0.000 0.842 176 V CB 1.510 33.538 31.823 0.341 0.000 0.996 176 V HN 0.669 nan 8.190 nan 0.000 0.426 177 R N 5.765 126.295 120.500 0.051 0.000 2.540 177 R HA 0.418 4.772 4.340 0.023 0.000 0.287 177 R C -1.856 174.247 176.300 -0.328 0.000 0.980 177 R CA -1.921 54.138 56.100 -0.069 0.000 0.966 177 R CB 1.546 31.815 30.300 -0.052 0.000 1.106 177 R HN 0.389 nan 8.270 nan 0.000 0.480 178 P HA -0.110 nan 4.420 nan 0.000 0.239 178 P C -0.208 176.611 177.300 -0.802 0.000 1.184 178 P CA 1.014 63.431 63.100 -1.138 0.000 0.760 178 P CB 0.145 31.548 31.700 -0.495 0.000 0.884 179 D N -1.207 118.949 120.400 -0.407 0.000 2.491 179 D HA 0.006 4.660 4.640 0.023 0.000 0.228 179 D C 0.032 176.238 176.300 -0.156 0.000 1.183 179 D CA -0.851 53.018 54.000 -0.219 0.000 0.827 179 D CB -1.044 39.685 40.800 -0.119 0.000 0.989 179 D HN -0.202 nan 8.370 nan 0.000 0.494 180 N N 0.495 119.068 118.700 -0.211 0.000 2.735 180 N HA -0.145 4.609 4.740 0.023 0.000 0.248 180 N C -0.785 174.726 175.510 0.003 0.000 1.083 180 N CA 1.410 54.408 53.050 -0.087 0.000 0.703 180 N CB -1.710 36.742 38.487 -0.058 0.000 1.005 180 N HN 0.677 nan 8.380 nan 0.000 0.550 181 T N -2.435 112.130 114.554 0.018 0.000 2.912 181 T HA 0.742 5.106 4.350 0.023 0.000 0.288 181 T C -0.273 174.549 174.700 0.204 0.000 1.030 181 T CA -0.833 61.335 62.100 0.112 0.000 1.020 181 T CB 2.436 71.323 68.868 0.030 0.000 1.056 181 T HN 0.258 nan 8.240 nan 0.000 0.480 182 Y N -1.026 119.344 120.300 0.117 0.000 2.609 182 Y HA 0.851 5.434 4.550 0.056 0.000 0.342 182 Y C -0.920 175.067 175.900 0.145 0.000 1.058 182 Y CA -1.412 56.787 58.100 0.164 0.000 1.055 182 Y CB 1.787 40.429 38.460 0.305 0.000 1.292 182 Y HN 0.966 nan 8.280 nan 0.000 0.476 183 E N 1.704 121.911 120.200 0.011 0.000 2.304 183 E HA 0.613 4.977 4.350 0.023 0.000 0.277 183 E C -2.204 174.453 176.600 0.095 0.000 0.898 183 E CA -0.899 55.440 56.400 -0.102 0.000 0.764 183 E CB 2.573 32.228 29.700 -0.075 0.000 1.216 183 E HN 0.690 nan 8.360 nan 0.000 0.419 184 V N 4.029 124.019 119.914 0.126 0.000 2.435 184 V HA 0.474 4.608 4.120 0.023 0.000 0.290 184 V C -0.405 175.755 176.094 0.110 0.000 1.030 184 V CA -0.653 61.764 62.300 0.196 0.000 0.881 184 V CB 1.537 33.573 31.823 0.355 0.000 0.983 184 V HN 0.588 nan 8.190 nan 0.000 0.445 185 K N 5.010 125.464 120.400 0.090 0.000 2.316 185 K HA 0.736 5.070 4.320 0.023 0.000 0.251 185 K C -1.334 175.226 176.600 -0.067 0.000 0.934 185 K CA -0.611 55.672 56.287 -0.008 0.000 0.802 185 K CB 2.731 35.198 32.500 -0.056 0.000 1.171 185 K HN 0.498 nan 8.250 nan 0.000 0.426 186 I N 2.201 122.664 120.570 -0.178 0.000 2.433 186 I HA 0.133 4.317 4.170 0.023 0.000 0.292 186 I C -0.630 175.202 176.117 -0.475 0.000 1.001 186 I CA -0.536 60.521 61.300 -0.405 0.000 1.119 186 I CB 1.699 39.471 38.000 -0.379 0.000 1.289 186 I HN 0.652 nan 8.210 nan 0.000 0.438 187 D N 4.876 124.812 120.400 -0.773 0.000 2.689 187 D HA -0.222 4.432 4.640 0.023 0.000 0.237 187 D C 0.221 176.009 176.300 -0.852 0.000 1.148 187 D CA 0.728 53.991 54.000 -1.228 0.000 0.656 187 D CB -1.069 39.289 40.800 -0.737 0.000 1.050 187 D HN 0.737 nan 8.370 nan 0.000 0.426 188 N N -1.331 117.026 118.700 -0.571 0.000 2.714 188 N HA -0.242 4.512 4.740 0.023 0.000 0.250 188 N C -0.779 174.652 175.510 -0.132 0.000 1.117 188 N CA 1.467 54.373 53.050 -0.240 0.000 0.719 188 N CB -0.808 37.626 38.487 -0.089 0.000 1.081 188 N HN 0.417 nan 8.380 nan 0.000 0.557 189 S N -0.236 115.372 115.700 -0.152 0.000 2.594 189 S HA 0.268 4.752 4.470 0.023 0.000 0.296 189 S C -0.440 174.117 174.600 -0.071 0.000 1.124 189 S CA -0.584 57.566 58.200 -0.084 0.000 1.011 189 S CB 1.597 64.755 63.200 -0.070 0.000 1.016 189 S HN 0.249 nan 8.310 nan 0.000 0.485 190 Q N 3.067 122.841 119.800 -0.043 0.000 2.286 190 Q HA 0.116 4.470 4.340 0.023 0.000 0.290 190 Q C 0.863 176.850 176.000 -0.021 0.000 1.049 190 Q CA 0.303 56.088 55.803 -0.030 0.000 0.923 190 Q CB 0.593 29.312 28.738 -0.031 0.000 1.183 190 Q HN 0.730 nan 8.270 nan 0.000 0.383 191 V N -0.106 119.807 119.914 -0.000 0.000 3.572 191 V HA 0.421 4.555 4.120 0.023 0.000 0.260 191 V C -0.079 176.034 176.094 0.032 0.000 1.324 191 V CA 0.191 62.499 62.300 0.014 0.000 1.068 191 V CB 0.963 32.801 31.823 0.025 0.000 0.837 191 V HN 0.651 nan 8.190 nan 0.000 0.450 192 E N -0.296 119.928 120.200 0.040 0.000 2.375 192 E HA 0.738 5.102 4.350 0.023 0.000 0.280 192 E C -1.195 175.356 176.600 -0.082 0.000 0.972 192 E CA 0.182 56.608 56.400 0.043 0.000 0.782 192 E CB 2.342 32.139 29.700 0.162 0.000 1.229 192 E HN 0.317 nan 8.360 nan 0.000 0.439 193 S N 1.251 116.826 115.700 -0.209 0.000 2.552 193 S HA 0.897 5.381 4.470 0.023 0.000 0.272 193 S C -0.717 173.625 174.600 -0.430 0.000 1.150 193 S CA 0.287 58.190 58.200 -0.495 0.000 0.849 193 S CB 1.039 64.088 63.200 -0.252 0.000 1.113 193 S HN 1.047 nan 8.310 nan 0.000 0.458 194 G N 1.428 109.896 108.800 -0.554 0.000 2.404 194 G HA2 0.425 4.399 3.960 0.023 0.000 0.253 194 G HA3 0.425 4.399 3.960 0.023 0.000 0.253 194 G C -1.229 173.782 174.900 0.186 0.000 1.253 194 G CA 0.202 45.273 45.100 -0.048 0.000 0.917 194 G HN 1.071 nan 8.290 nan 0.000 0.480 195 S N -0.970 114.937 115.700 0.344 0.000 2.537 195 S HA 0.598 5.082 4.470 0.023 0.000 0.301 195 S C 1.487 176.365 174.600 0.463 0.000 1.092 195 S CA -0.624 57.776 58.200 0.333 0.000 1.048 195 S CB 1.239 64.546 63.200 0.179 0.000 1.053 195 S HN 0.581 nan 8.310 nan 0.000 0.501 196 L N 2.942 124.356 121.223 0.318 0.000 2.201 196 L HA -0.029 4.325 4.340 0.023 0.000 0.212 196 L C 1.976 179.075 176.870 0.381 0.000 1.105 196 L CA 1.146 56.125 54.840 0.232 0.000 0.775 196 L CB -0.406 41.513 42.059 -0.233 0.000 0.913 196 L HN 0.641 nan 8.230 nan 0.000 0.440 197 E N -0.071 120.276 120.200 0.245 0.000 2.208 197 E HA -0.157 4.207 4.350 0.023 0.000 0.193 197 E C 1.523 178.254 176.600 0.218 0.000 0.988 197 E CA 0.904 57.443 56.400 0.231 0.000 0.828 197 E CB 0.005 29.779 29.700 0.124 0.000 0.763 197 E HN 0.419 nan 8.360 nan 0.000 0.478 198 D N 0.118 120.652 120.400 0.223 0.000 2.259 198 D HA -0.039 4.615 4.640 0.023 0.000 0.216 198 D C 0.739 177.113 176.300 0.124 0.000 0.961 198 D CA 0.756 54.850 54.000 0.157 0.000 0.878 198 D CB 0.007 40.892 40.800 0.143 0.000 1.009 198 D HN 0.051 nan 8.370 nan 0.000 0.490 199 D N -0.902 119.607 120.400 0.182 0.000 2.349 199 D HA 0.043 4.697 4.640 0.023 0.000 0.214 199 D C 0.303 176.362 176.300 -0.401 0.000 1.063 199 D CA 0.122 54.057 54.000 -0.108 0.000 0.847 199 D CB 0.546 41.228 40.800 -0.195 0.000 0.933 199 D HN 0.243 nan 8.370 nan 0.000 0.513 200 W N 0.275 121.458 121.300 -0.196 0.000 2.992 200 W HA 0.250 4.960 4.660 0.084 0.000 0.342 200 W C -0.543 175.720 176.519 -0.427 0.000 1.176 200 W CA -0.706 56.375 57.345 -0.441 0.000 1.118 200 W CB 1.224 30.090 29.460 -0.991 0.000 1.457 200 W HN -0.325 nan 8.180 nan 0.000 0.573 201 D N 2.381 122.654 120.400 -0.212 0.000 2.767 201 D HA 0.243 4.897 4.640 0.023 0.000 0.241 201 D C -0.164 176.087 176.300 -0.081 0.000 1.187 201 D CA 0.184 54.122 54.000 -0.103 0.000 0.999 201 D CB -0.323 40.456 40.800 -0.034 0.000 1.042 201 D HN -0.075 nan 8.370 nan 0.000 0.510 302 D N 1.111 121.503 120.400 -0.014 0.000 2.317 302 D HA 0.511 5.165 4.640 0.023 0.000 0.234 302 D C 1.076 177.342 176.300 -0.058 0.000 1.112 302 D CA -0.181 53.800 54.000 -0.033 0.000 0.840 302 D CB 1.656 42.438 40.800 -0.030 0.000 1.078 302 D HN 0.423 nan 8.370 nan 0.000 0.486 303 A N 4.215 127.026 122.820 -0.016 0.000 2.168 303 A HA -0.070 4.264 4.320 0.023 0.000 0.215 303 A C 1.095 178.739 177.584 0.099 0.000 1.152 303 A CA 0.581 52.633 52.037 0.025 0.000 0.716 303 A CB -0.024 18.997 19.000 0.036 0.000 0.794 303 A HN 0.561 nan 8.150 nan 0.000 0.465 304 N N -0.409 118.283 118.700 -0.014 0.000 2.338 304 N HA 0.242 4.996 4.740 0.023 0.000 0.251 304 N C 0.824 176.112 175.510 -0.370 0.000 1.199 304 N CA -0.029 52.930 53.050 -0.150 0.000 0.879 304 N CB 0.321 38.700 38.487 -0.179 0.000 1.159 304 N HN 0.464 nan 8.380 nan 0.000 0.514 305 I N 0.434 120.778 120.570 -0.376 0.000 2.226 305 I HA -0.317 3.867 4.170 0.023 0.000 0.245 305 I C 2.338 178.042 176.117 -0.688 0.000 1.100 305 I CA 1.305 62.157 61.300 -0.747 0.000 1.374 305 I CB -0.385 36.954 38.000 -1.102 0.000 1.057 305 I HN 0.197 nan 8.210 nan 0.000 0.413 306 Y N 1.771 121.789 120.300 -0.470 0.000 2.333 306 Y HA 0.163 4.724 4.550 0.019 0.000 0.290 306 Y C 1.242 177.065 175.900 -0.129 0.000 1.144 306 Y CA -0.032 57.915 58.100 -0.256 0.000 1.228 306 Y CB -1.007 37.379 38.460 -0.123 0.000 0.985 306 Y HN 0.037 nan 8.280 nan 0.000 0.542 307 A N 0.154 122.270 122.820 -1.172 0.000 2.309 307 A HA 0.581 4.915 4.320 0.023 0.000 0.298 307 A C -1.642 175.494 177.584 -0.746 0.000 1.165 307 A CA -0.397 51.062 52.037 -0.963 0.000 0.821 307 A CB -0.057 18.266 19.000 -1.128 0.000 1.102 307 A HN 0.408 nan 8.150 nan 0.000 0.500 308 Y N 0.481 120.671 120.300 -0.182 0.000 2.477 308 Y HA 0.275 4.834 4.550 0.016 0.000 0.347 308 Y C 0.542 176.286 175.900 -0.259 0.000 0.981 308 Y CA -0.728 57.211 58.100 -0.268 0.000 1.033 308 Y CB 2.070 40.219 38.460 -0.518 0.000 1.245 308 Y HN 0.746 nan 8.280 nan 0.000 0.455 309 D N 0.762 121.099 120.400 -0.105 0.000 2.117 309 D HA -0.079 4.575 4.640 0.023 0.000 0.197 309 D C 0.152 176.370 176.300 -0.138 0.000 0.987 309 D CA 1.638 55.573 54.000 -0.107 0.000 0.829 309 D CB 0.131 40.872 40.800 -0.098 0.000 0.961 309 D HN 0.383 nan 8.370 nan 0.000 0.460 310 S N -0.907 114.645 115.700 -0.246 0.000 2.572 310 S HA 0.575 5.059 4.470 0.023 0.000 0.274 310 S C -1.009 173.270 174.600 -0.535 0.000 1.150 310 S CA -0.984 57.041 58.200 -0.291 0.000 0.944 310 S CB 1.014 64.102 63.200 -0.187 0.000 1.071 310 S HN -0.085 nan 8.310 nan 0.000 0.479 311 F N 1.621 121.259 119.950 -0.519 0.000 2.458 311 F HA 0.793 5.330 4.527 0.017 0.000 0.336 311 F C 0.963 176.567 175.800 -0.326 0.000 1.114 311 F CA -0.335 57.395 58.000 -0.449 0.000 0.987 311 F CB 2.219 40.781 39.000 -0.729 0.000 1.130 311 F HN 0.949 nan 8.300 nan 0.000 0.458 312 A N 1.845 124.490 122.820 -0.293 0.000 2.010 312 A HA 0.530 4.864 4.320 0.023 0.000 0.193 312 A C -0.540 176.294 177.584 -1.249 0.000 1.659 312 A CA 0.119 51.723 52.037 -0.722 0.000 1.175 312 A CB 0.447 19.224 19.000 -0.372 0.000 1.301 312 A HN 0.406 nan 8.150 nan 0.000 0.448 313 V N 0.888 120.420 119.914 -0.637 0.000 2.709 313 V HA 0.485 4.619 4.120 0.023 0.000 0.308 313 V C -0.921 175.173 176.094 -0.001 0.000 1.062 313 V CA -0.453 61.606 62.300 -0.401 0.000 0.901 313 V CB 1.854 33.557 31.823 -0.198 0.000 1.003 313 V HN 0.441 nan 8.190 nan 0.000 0.425 314 L N 3.687 124.869 121.223 -0.068 0.000 2.282 314 L HA 0.925 5.279 4.340 0.023 0.000 0.288 314 L C 0.365 177.222 176.870 -0.021 0.000 1.033 314 L CA 0.080 54.902 54.840 -0.030 0.000 0.807 314 L CB 1.232 43.170 42.059 -0.201 0.000 1.209 314 L HN 0.808 nan 8.230 nan 0.000 0.423 315 G N 5.311 114.201 108.800 0.149 0.000 2.495 315 G HA2 0.577 4.551 3.960 0.023 0.000 0.318 315 G HA3 0.577 4.551 3.960 0.023 0.000 0.318 315 G C -1.337 173.619 174.900 0.093 0.000 1.257 315 G CA -0.643 44.588 45.100 0.218 0.000 0.962 315 G HN 0.542 nan 8.290 nan 0.000 0.483 316 L N 2.078 123.332 121.223 0.052 0.000 2.272 316 L HA 0.342 4.696 4.340 0.023 0.000 0.284 316 L C -0.727 176.199 176.870 0.093 0.000 1.045 316 L CA -0.520 54.287 54.840 -0.055 0.000 0.842 316 L CB 1.434 43.339 42.059 -0.256 0.000 1.224 316 L HN 0.430 nan 8.230 nan 0.000 0.430 317 D N 5.000 125.460 120.400 0.099 0.000 2.404 317 D HA 0.561 5.215 4.640 0.023 0.000 0.267 317 D C -1.029 175.412 176.300 0.234 0.000 1.194 317 D CA -0.061 54.053 54.000 0.190 0.000 0.910 317 D CB 0.526 41.461 40.800 0.224 0.000 1.090 317 D HN 0.210 nan 8.370 nan 0.000 0.511 318 L N 0.733 122.130 121.223 0.290 0.000 2.359 318 L HA 0.649 5.003 4.340 0.023 0.000 0.256 318 L C -0.934 176.249 176.870 0.522 0.000 1.026 318 L CA -1.145 53.859 54.840 0.274 0.000 0.828 318 L CB 2.299 44.379 42.059 0.035 0.000 1.406 318 L HN 0.239 nan 8.230 nan 0.000 0.413 319 W N 1.841 123.279 121.300 0.229 0.000 2.632 319 W HA 0.582 5.253 4.660 0.019 0.000 0.328 319 W C -1.775 174.775 176.519 0.052 0.000 1.044 319 W CA -0.304 57.077 57.345 0.059 0.000 1.225 319 W CB 2.126 31.513 29.460 -0.123 0.000 1.396 319 W HN 0.589 nan 8.180 nan 0.000 0.499 320 Q N 3.496 122.822 119.800 -0.790 0.000 2.359 320 Q HA 0.235 4.589 4.340 0.023 0.000 0.274 320 Q C 0.250 175.633 176.000 -1.027 0.000 1.074 320 Q CA -0.626 54.768 55.803 -0.681 0.000 0.810 320 Q CB 3.200 31.744 28.738 -0.324 0.000 1.342 320 Q HN 0.380 nan 8.270 nan 0.000 0.427 321 V N 1.323 120.884 119.914 -0.587 0.000 2.284 321 V HA -0.026 4.108 4.120 0.023 0.000 0.236 321 V C 0.613 176.560 176.094 -0.246 0.000 1.044 321 V CA 0.975 63.059 62.300 -0.361 0.000 1.019 321 V CB -0.091 31.685 31.823 -0.079 0.000 0.657 321 V HN 0.604 nan 8.190 nan 0.000 0.465 322 K N 2.117 122.416 120.400 -0.168 0.000 2.292 322 K HA 0.212 4.546 4.320 0.023 0.000 0.290 322 K C 0.344 176.855 176.600 -0.148 0.000 1.083 322 K CA -0.092 56.117 56.287 -0.130 0.000 0.918 322 K CB 0.475 32.919 32.500 -0.093 0.000 1.089 322 K HN 0.615 nan 8.250 nan 0.000 0.473 323 S N 2.314 117.930 115.700 -0.140 0.000 2.641 323 S HA 0.555 5.039 4.470 0.023 0.000 0.261 323 S C 0.965 175.493 174.600 -0.119 0.000 1.257 323 S CA 0.117 58.229 58.200 -0.147 0.000 0.983 323 S CB 1.316 64.448 63.200 -0.113 0.000 0.990 323 S HN 0.857 nan 8.310 nan 0.000 0.572 324 G N -0.743 107.974 108.800 -0.138 0.000 2.183 324 G HA2 -0.104 3.870 3.960 0.023 0.000 0.168 324 G HA3 -0.104 3.870 3.960 0.023 0.000 0.168 324 G C 0.010 174.832 174.900 -0.130 0.000 1.008 324 G CA -0.135 44.896 45.100 -0.115 0.000 0.677 324 G HN 0.962 nan 8.290 nan 0.000 0.498 325 T N 1.717 116.185 114.554 -0.143 0.000 2.870 325 T HA 0.539 4.903 4.350 0.023 0.000 0.300 325 T C 0.635 175.147 174.700 -0.312 0.000 0.989 325 T CA 0.445 62.418 62.100 -0.212 0.000 1.139 325 T CB 1.255 70.010 68.868 -0.187 0.000 0.920 325 T HN 0.309 nan 8.240 nan 0.000 0.537 326 I N 3.231 123.555 120.570 -0.410 0.000 2.377 326 I HA 0.446 4.630 4.170 0.023 0.000 0.293 326 I C -0.704 175.118 176.117 -0.491 0.000 0.987 326 I CA -0.767 60.329 61.300 -0.339 0.000 1.185 326 I CB 1.207 39.057 38.000 -0.250 0.000 1.341 326 I HN 0.494 nan 8.210 nan 0.000 0.455 327 F N 3.834 123.711 119.950 -0.122 0.000 2.469 327 F HA 0.532 5.070 4.527 0.019 0.000 0.332 327 F C 0.007 175.776 175.800 -0.052 0.000 1.103 327 F CA -0.383 57.571 58.000 -0.077 0.000 0.979 327 F CB 1.517 40.543 39.000 0.043 0.000 1.137 327 F HN 0.370 nan 8.300 nan 0.000 0.463 328 D N 0.440 120.876 120.400 0.059 0.000 2.599 328 D HA 0.273 4.927 4.640 0.023 0.000 0.252 328 D C -1.091 175.211 176.300 0.004 0.000 1.232 328 D CA -0.945 53.165 54.000 0.183 0.000 0.819 328 D CB 1.355 42.224 40.800 0.115 0.000 1.401 328 D HN 0.592 nan 8.370 nan 0.000 0.429 329 N N 0.322 119.129 118.700 0.178 0.000 2.714 329 N HA -0.225 4.529 4.740 0.023 0.000 0.253 329 N C -0.836 174.837 175.510 0.272 0.000 1.024 329 N CA 0.240 53.413 53.050 0.206 0.000 0.726 329 N CB -1.323 37.207 38.487 0.073 0.000 0.908 329 N HN 0.173 nan 8.380 nan 0.000 0.542 330 F N 0.576 120.736 119.950 0.349 0.000 2.495 330 F HA 0.354 4.892 4.527 0.020 0.000 0.365 330 F C 0.671 176.607 175.800 0.227 0.000 1.090 330 F CA -0.241 57.992 58.000 0.388 0.000 1.235 330 F CB 0.619 39.898 39.000 0.465 0.000 1.119 330 F HN 0.104 nan 8.300 nan 0.000 0.562 331 L N 5.578 127.059 121.223 0.430 0.000 2.476 331 L HA 0.607 4.961 4.340 0.023 0.000 0.269 331 L C -1.288 175.711 176.870 0.216 0.000 0.965 331 L CA -0.350 54.594 54.840 0.174 0.000 0.845 331 L CB 1.436 43.519 42.059 0.040 0.000 1.259 331 L HN 0.472 nan 8.230 nan 0.000 0.403 332 I N 4.387 125.035 120.570 0.131 0.000 2.382 332 I HA 0.601 4.785 4.170 0.023 0.000 0.286 332 I C -0.151 175.971 176.117 0.007 0.000 1.002 332 I CA -0.207 61.151 61.300 0.097 0.000 1.135 332 I CB 1.935 39.960 38.000 0.041 0.000 1.288 332 I HN 0.654 nan 8.210 nan 0.000 0.448 333 T N 2.962 117.529 114.554 0.023 0.000 2.816 333 T HA 0.272 4.636 4.350 0.023 0.000 0.299 333 T C -0.048 174.650 174.700 -0.003 0.000 1.230 333 T CA -0.640 61.383 62.100 -0.129 0.000 1.007 333 T CB 1.361 70.194 68.868 -0.058 0.000 1.289 333 T HN 0.692 nan 8.240 nan 0.000 0.508 334 N N 1.009 119.646 118.700 -0.105 0.000 2.214 334 N HA 0.143 4.897 4.740 0.023 0.000 0.214 334 N C -0.600 174.923 175.510 0.022 0.000 1.132 334 N CA -0.215 52.860 53.050 0.042 0.000 0.856 334 N CB 0.471 38.993 38.487 0.059 0.000 1.020 334 N HN 0.521 nan 8.380 nan 0.000 0.509 335 D N 0.766 121.177 120.400 0.019 0.000 2.505 335 D HA 0.165 4.819 4.640 0.023 0.000 0.250 335 D C 0.138 176.488 176.300 0.082 0.000 1.164 335 D CA -0.208 53.821 54.000 0.048 0.000 0.870 335 D CB 1.797 42.625 40.800 0.046 0.000 1.160 335 D HN 0.029 nan 8.370 nan 0.000 0.549 336 E N 1.922 122.158 120.200 0.060 0.000 2.051 336 E HA -0.179 4.185 4.350 0.023 0.000 0.192 336 E C 1.730 178.363 176.600 0.055 0.000 0.991 336 E CA 1.127 57.557 56.400 0.050 0.000 0.799 336 E CB 0.235 29.956 29.700 0.034 0.000 0.748 336 E HN 0.557 nan 8.360 nan 0.000 0.449 337 A N 0.419 123.279 122.820 0.067 0.000 1.969 337 A HA -0.183 4.151 4.320 0.023 0.000 0.218 337 A C 1.954 179.604 177.584 0.110 0.000 1.169 337 A CA 1.070 53.151 52.037 0.072 0.000 0.635 337 A CB -0.641 18.399 19.000 0.066 0.000 0.810 337 A HN 0.428 nan 8.150 nan 0.000 0.445 338 Y N 0.330 120.639 120.300 0.014 0.000 2.220 338 Y HA -0.007 4.557 4.550 0.023 0.000 0.291 338 Y C 2.605 178.550 175.900 0.075 0.000 1.129 338 Y CA 1.152 59.267 58.100 0.024 0.000 1.161 338 Y CB -0.244 38.198 38.460 -0.029 0.000 0.997 338 Y HN 0.324 nan 8.280 nan 0.000 0.522 339 A N 0.326 123.113 122.820 -0.056 0.000 1.908 339 A HA -0.276 4.058 4.320 0.023 0.000 0.218 339 A C 2.179 179.743 177.584 -0.034 0.000 1.181 339 A CA 2.065 54.065 52.037 -0.061 0.000 0.627 339 A CB -0.881 18.134 19.000 0.025 0.000 0.818 339 A HN 0.657 nan 8.150 nan 0.000 0.445 340 E N -0.383 119.807 120.200 -0.016 0.000 2.072 340 E HA -0.208 4.156 4.350 0.023 0.000 0.191 340 E C 1.995 178.591 176.600 -0.007 0.000 0.985 340 E CA 1.280 57.678 56.400 -0.002 0.000 0.801 340 E CB -0.111 29.596 29.700 0.012 0.000 0.750 340 E HN 0.761 nan 8.360 nan 0.000 0.452 341 E N -0.177 120.008 120.200 -0.026 0.000 2.031 341 E HA -0.203 4.161 4.350 0.023 0.000 0.193 341 E C 1.936 178.500 176.600 -0.059 0.000 0.994 341 E CA 1.186 57.574 56.400 -0.020 0.000 0.800 341 E CB -0.279 29.440 29.700 0.033 0.000 0.752 341 E HN 0.240 nan 8.360 nan 0.000 0.447 342 F N 1.357 121.081 119.950 -0.377 0.000 2.171 342 F HA -0.099 4.441 4.527 0.021 0.000 0.300 342 F C 2.151 177.869 175.800 -0.137 0.000 1.090 342 F CA 1.705 59.493 58.000 -0.353 0.000 1.293 342 F CB -0.613 38.009 39.000 -0.629 0.000 1.013 342 F HN -0.033 nan 8.300 nan 0.000 0.486 343 G N 0.208 108.964 108.800 -0.074 0.000 2.446 343 G HA2 -0.325 3.649 3.960 0.023 0.000 0.217 343 G HA3 -0.325 3.649 3.960 0.023 0.000 0.217 343 G C 1.593 176.528 174.900 0.059 0.000 1.168 343 G CA 1.055 46.139 45.100 -0.026 0.000 0.771 343 G HN 0.346 nan 8.290 nan 0.000 0.551 344 N N 0.768 119.493 118.700 0.042 0.000 2.270 344 N HA -0.040 4.714 4.740 0.023 0.000 0.181 344 N C 2.054 177.515 175.510 -0.081 0.000 1.016 344 N CA 0.862 53.934 53.050 0.036 0.000 0.870 344 N CB -0.228 38.277 38.487 0.030 0.000 0.979 344 N HN 0.508 nan 8.380 nan 0.000 0.431 345 E N -0.628 119.493 120.200 -0.132 0.000 2.418 345 E HA -0.033 4.331 4.350 0.023 0.000 0.197 345 E C 1.067 177.522 176.600 -0.243 0.000 1.026 345 E CA 0.692 56.994 56.400 -0.163 0.000 0.862 345 E CB 0.280 29.901 29.700 -0.130 0.000 0.799 345 E HN 0.198 nan 8.360 nan 0.000 0.518 346 T N -1.104 113.269 114.554 -0.301 0.000 3.478 346 T HA -0.022 4.342 4.350 0.023 0.000 0.223 346 T C 0.797 175.407 174.700 -0.149 0.000 0.958 346 T CA -0.062 61.844 62.100 -0.324 0.000 1.324 346 T CB -0.466 67.999 68.868 -0.673 0.000 1.262 346 T HN 0.360 nan 8.240 nan 0.000 0.379 347 W N 1.945 123.105 121.300 -0.234 0.000 2.363 347 W HA 0.123 4.801 4.660 0.031 0.000 0.296 347 W C 1.992 178.427 176.519 -0.140 0.000 1.212 347 W CA 1.584 58.829 57.345 -0.167 0.000 1.260 347 W CB -0.719 28.647 29.460 -0.156 0.000 1.131 347 W HN 0.365 nan 8.180 nan 0.000 0.530 348 G N 0.219 108.765 108.800 -0.424 0.000 2.443 348 G HA2 -0.208 3.766 3.960 0.023 0.000 0.219 348 G HA3 -0.208 3.766 3.960 0.023 0.000 0.219 348 G C 1.276 175.861 174.900 -0.525 0.000 1.131 348 G CA 1.383 46.056 45.100 -0.710 0.000 0.775 348 G HN 0.272 nan 8.290 nan 0.000 0.547 349 V N 0.529 120.236 119.914 -0.345 0.000 2.725 349 V HA -0.063 4.071 4.120 0.023 0.000 0.247 349 V C 3.002 178.950 176.094 -0.243 0.000 1.058 349 V CA 1.951 64.104 62.300 -0.246 0.000 1.080 349 V CB -0.281 31.444 31.823 -0.163 0.000 0.713 349 V HN 0.326 nan 8.190 nan 0.000 0.465 350 T N -0.218 114.169 114.554 -0.278 0.000 2.746 350 T HA -0.201 4.163 4.350 0.023 0.000 0.267 350 T C 2.021 176.572 174.700 -0.248 0.000 1.039 350 T CA 1.601 63.575 62.100 -0.210 0.000 1.142 350 T CB -0.168 68.602 68.868 -0.163 0.000 0.866 350 T HN 0.206 nan 8.240 nan 0.000 0.444 351 K N 1.934 122.056 120.400 -0.463 0.000 1.991 351 K HA 0.027 4.361 4.320 0.023 0.000 0.212 351 K C 2.346 178.783 176.600 -0.272 0.000 1.049 351 K CA 1.808 57.832 56.287 -0.439 0.000 0.932 351 K CB -1.081 30.976 32.500 -0.739 0.000 0.717 351 K HN 0.265 nan 8.250 nan 0.000 0.441 352 A N 0.257 122.919 122.820 -0.264 0.000 1.877 352 A HA -0.058 4.275 4.320 0.023 0.000 0.216 352 A C 2.353 179.865 177.584 -0.120 0.000 1.186 352 A CA 2.395 54.321 52.037 -0.185 0.000 0.620 352 A CB -1.121 17.777 19.000 -0.169 0.000 0.822 352 A HN 0.414 nan 8.150 nan 0.000 0.443 353 A N -0.450 122.313 122.820 -0.094 0.000 2.015 353 A HA -0.128 4.206 4.320 0.023 0.000 0.219 353 A C 2.010 179.597 177.584 0.005 0.000 1.163 353 A CA 1.735 53.747 52.037 -0.041 0.000 0.646 353 A CB -0.456 18.529 19.000 -0.025 0.000 0.806 353 A HN 0.737 nan 8.150 nan 0.000 0.448 354 E N 0.008 120.228 120.200 0.033 0.000 2.028 354 E HA -0.244 4.120 4.350 0.023 0.000 0.190 354 E C 2.004 178.743 176.600 0.232 0.000 0.984 354 E CA 1.492 57.996 56.400 0.175 0.000 0.800 354 E CB -0.167 29.657 29.700 0.206 0.000 0.758 354 E HN 0.441 nan 8.360 nan 0.000 0.448 355 K N 0.969 121.413 120.400 0.073 0.000 2.063 355 K HA -0.259 4.075 4.320 0.023 0.000 0.208 355 K C 2.288 178.867 176.600 -0.035 0.000 1.048 355 K CA 2.056 58.311 56.287 -0.054 0.000 0.928 355 K CB -0.231 32.090 32.500 -0.297 0.000 0.713 355 K HN 0.205 nan 8.250 nan 0.000 0.442 356 Q N -0.115 119.657 119.800 -0.046 0.000 2.061 356 Q HA -0.224 4.130 4.340 0.023 0.000 0.204 356 Q C 2.173 178.148 176.000 -0.043 0.000 0.984 356 Q CA 2.072 57.846 55.803 -0.049 0.000 0.846 356 Q CB -0.163 28.545 28.738 -0.050 0.000 0.902 356 Q HN 0.502 nan 8.270 nan 0.000 0.421 357 M N -0.002 119.582 119.600 -0.027 0.000 2.175 357 M HA -0.169 4.325 4.480 0.023 0.000 0.264 357 M C 1.998 178.247 176.300 -0.084 0.000 1.063 357 M CA 1.630 56.896 55.300 -0.056 0.000 1.119 357 M CB 0.035 32.579 32.600 -0.094 0.000 1.377 357 M HN 0.010 nan 8.290 nan 0.000 0.415 358 K N 0.666 120.997 120.400 -0.115 0.000 2.057 358 K HA -0.160 4.174 4.320 0.023 0.000 0.206 358 K C 1.300 177.783 176.600 -0.196 0.000 1.050 358 K CA 2.040 58.119 56.287 -0.347 0.000 0.935 358 K CB -0.348 31.783 32.500 -0.614 0.000 0.715 358 K HN 0.313 nan 8.250 nan 0.000 0.439 359 D N 0.586 120.925 120.400 -0.102 0.000 2.123 359 D HA -0.148 4.506 4.640 0.023 0.000 0.196 359 D C 1.675 177.931 176.300 -0.074 0.000 0.992 359 D CA 1.103 55.058 54.000 -0.075 0.000 0.833 359 D CB 0.009 40.772 40.800 -0.060 0.000 0.954 359 D HN 0.270 nan 8.370 nan 0.000 0.455 360 K N 0.341 120.697 120.400 -0.072 0.000 1.991 360 K HA -0.147 4.187 4.320 0.023 0.000 0.212 360 K C 2.206 178.768 176.600 -0.065 0.000 1.049 360 K CA 1.127 57.377 56.287 -0.061 0.000 0.932 360 K CB -0.186 32.279 32.500 -0.057 0.000 0.717 360 K HN 0.201 nan 8.250 nan 0.000 0.441 361 Q N 0.597 120.348 119.800 -0.082 0.000 2.297 361 Q HA -0.144 4.210 4.340 0.023 0.000 0.208 361 Q C 0.501 176.456 176.000 -0.074 0.000 0.981 361 Q CA 0.933 56.691 55.803 -0.075 0.000 0.876 361 Q CB 0.006 28.692 28.738 -0.087 0.000 0.921 361 Q HN 0.233 nan 8.270 nan 0.000 0.446 362 D N 0.784 121.133 120.400 -0.085 0.000 2.395 362 D HA 0.079 4.733 4.640 0.023 0.000 0.250 362 D C -0.289 175.981 176.300 -0.050 0.000 1.203 362 D CA 0.544 54.501 54.000 -0.073 0.000 0.872 362 D CB -0.009 40.744 40.800 -0.079 0.000 0.941 362 D HN 0.259 nan 8.370 nan 0.000 0.504 363 E N 0.000 120.174 120.200 -0.044 0.000 2.725 363 E HA 0.000 4.364 4.350 0.023 0.000 0.291 363 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 363 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 363 E HN 0.000 nan 8.360 nan 0.000 0.440