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 2v44_1_A DATA FIRST_RESID 19 DATA SEQUENCE ALLQVTISLS KVELSVGESK FFTcTAIGEP ESIDWYNPQG EKIISTQRVV DATA SEQUENCE VQKEGVRSRL TIYNANIEDA GIYRcQATDA KGQTQEATVV LEIYQKLTFR DATA SEQUENCE EVVSPQEFKQ GEDAEVVcRV SSSPAPAVSW LYHNXXVTTI SDNRFAMLAN DATA SEQUENCE NNLQILNINK SDEGIYRcEG RVEARGEIDF RDIIVIVNV 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.581 177.584 -0.005 0.000 1.274 19 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 19 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 20 L N 2.114 123.332 121.223 -0.008 0.000 2.261 20 L HA 0.319 4.677 4.340 0.030 0.000 0.289 20 L C 0.995 177.859 176.870 -0.010 0.000 1.059 20 L CA -0.610 54.224 54.840 -0.011 0.000 0.816 20 L CB 1.265 43.314 42.059 -0.016 0.000 1.191 20 L HN 0.335 nan 8.230 nan 0.000 0.431 21 L N 2.394 123.612 121.223 -0.008 0.000 2.102 21 L HA 0.137 4.496 4.340 0.030 0.000 0.202 21 L C 0.656 177.520 176.870 -0.009 0.000 1.076 21 L CA 1.308 56.144 54.840 -0.007 0.000 0.761 21 L CB -0.254 41.803 42.059 -0.003 0.000 0.921 21 L HN 0.611 nan 8.230 nan 0.000 0.444 22 Q N -0.868 118.925 119.800 -0.010 0.000 2.352 22 Q HA 0.442 4.800 4.340 0.030 0.000 0.270 22 Q C -2.019 173.971 176.000 -0.018 0.000 1.006 22 Q CA -0.316 55.480 55.803 -0.013 0.000 0.880 22 Q CB 2.456 31.190 28.738 -0.006 0.000 1.392 22 Q HN -0.148 nan 8.270 nan 0.000 0.401 23 V N 2.990 122.888 119.914 -0.028 0.000 2.409 23 V HA 0.658 4.796 4.120 0.030 0.000 0.291 23 V C -0.228 175.846 176.094 -0.033 0.000 1.020 23 V CA -0.201 62.074 62.300 -0.041 0.000 0.848 23 V CB 1.468 33.250 31.823 -0.068 0.000 0.990 23 V HN 0.904 nan 8.190 nan 0.000 0.430 24 T N 2.707 117.249 114.554 -0.020 0.000 2.896 24 T HA 0.791 5.159 4.350 0.030 0.000 0.297 24 T C -0.854 173.859 174.700 0.023 0.000 1.108 24 T CA -0.676 61.424 62.100 -0.000 0.000 1.004 24 T CB 1.903 70.780 68.868 0.014 0.000 1.159 24 T HN 0.278 nan 8.240 nan 0.000 0.499 25 I N 2.265 122.866 120.570 0.050 0.000 2.493 25 I HA 0.265 4.454 4.170 0.030 0.000 0.298 25 I C 1.767 177.951 176.117 0.112 0.000 0.998 25 I CA -0.901 60.472 61.300 0.122 0.000 1.137 25 I CB 2.333 40.436 38.000 0.173 0.000 1.310 25 I HN 1.000 nan 8.210 nan 0.000 0.445 26 S N 5.875 121.650 115.700 0.124 0.000 2.365 26 S HA -0.090 4.399 4.470 0.030 0.000 0.225 26 S C 0.616 175.247 174.600 0.052 0.000 1.039 26 S CA 0.883 59.124 58.200 0.068 0.000 1.033 26 S CB -0.423 62.796 63.200 0.032 0.000 0.887 26 S HN 0.475 nan 8.310 nan 0.000 0.447 27 L N 1.054 122.327 121.223 0.083 0.000 2.330 27 L HA 0.455 4.814 4.340 0.030 0.000 0.271 27 L C 1.223 178.157 176.870 0.106 0.000 1.013 27 L CA -0.201 54.687 54.840 0.080 0.000 0.816 27 L CB 2.056 44.157 42.059 0.069 0.000 1.287 27 L HN 0.288 nan 8.230 nan 0.000 0.435 28 S N -0.010 115.735 115.700 0.075 0.000 2.499 28 S HA 0.120 4.608 4.470 0.030 0.000 0.225 28 S C 0.273 174.913 174.600 0.067 0.000 1.050 28 S CA -0.032 58.206 58.200 0.063 0.000 0.928 28 S CB 0.244 63.470 63.200 0.043 0.000 0.803 28 S HN 0.529 nan 8.310 nan 0.000 0.506 29 K N 1.374 121.819 120.400 0.074 0.000 2.535 29 K HA 0.593 4.931 4.320 0.030 0.000 0.251 29 K C -1.427 175.229 176.600 0.094 0.000 0.942 29 K CA -0.480 55.854 56.287 0.077 0.000 0.798 29 K CB 2.246 34.780 32.500 0.057 0.000 1.267 29 K HN 0.316 nan 8.250 nan 0.000 0.434 30 V N -0.517 119.471 119.914 0.122 0.000 2.841 30 V HA 0.735 4.873 4.120 0.030 0.000 0.310 30 V C -1.135 175.027 176.094 0.113 0.000 1.090 30 V CA -0.700 61.667 62.300 0.112 0.000 0.930 30 V CB 1.886 33.791 31.823 0.136 0.000 1.014 30 V HN 0.795 nan 8.190 nan 0.000 0.425 31 E N 3.812 124.079 120.200 0.112 0.000 2.195 31 E HA 0.885 5.253 4.350 0.030 0.000 0.271 31 E C -0.703 175.991 176.600 0.157 0.000 0.923 31 E CA -0.430 56.074 56.400 0.173 0.000 0.790 31 E CB 2.166 32.004 29.700 0.230 0.000 1.155 31 E HN 0.970 nan 8.360 nan 0.000 0.402 32 L N -1.118 120.134 121.223 0.049 0.000 2.568 32 L HA 0.764 5.122 4.340 0.030 0.000 0.257 32 L C -0.625 175.817 176.870 -0.712 0.000 1.024 32 L CA -1.154 53.588 54.840 -0.163 0.000 0.854 32 L CB 1.896 43.893 42.059 -0.104 0.000 1.460 32 L HN 0.498 nan 8.230 nan 0.000 0.409 33 S N 0.035 115.286 115.700 -0.748 0.000 2.654 33 S HA 0.661 5.149 4.470 0.030 0.000 0.283 33 S C 0.124 174.507 174.600 -0.361 0.000 1.180 33 S CA -0.790 56.893 58.200 -0.861 0.000 1.021 33 S CB 1.756 64.649 63.200 -0.512 0.000 1.018 33 S HN 0.589 nan 8.310 nan 0.000 0.532 34 V N 2.572 122.330 119.914 -0.260 0.000 2.681 34 V HA 0.359 4.497 4.120 0.030 0.000 0.306 34 V C 1.766 177.810 176.094 -0.084 0.000 1.077 34 V CA 1.809 64.036 62.300 -0.121 0.000 1.224 34 V CB -0.343 31.438 31.823 -0.069 0.000 0.879 34 V HN 1.538 nan 8.190 nan 0.000 0.494 35 G N 3.315 112.085 108.800 -0.049 0.000 2.268 35 G HA2 -0.248 3.730 3.960 0.030 0.000 0.240 35 G HA3 -0.248 3.730 3.960 0.030 0.000 0.240 35 G C 0.280 175.170 174.900 -0.016 0.000 1.010 35 G CA 0.331 45.418 45.100 -0.023 0.000 0.618 35 G HN 0.766 nan 8.290 nan 0.000 0.516 36 E N 0.865 121.037 120.200 -0.045 0.000 2.374 36 E HA 0.585 4.953 4.350 0.030 0.000 0.260 36 E C -0.111 176.480 176.600 -0.014 0.000 1.101 36 E CA 0.032 56.411 56.400 -0.034 0.000 0.907 36 E CB 0.540 30.197 29.700 -0.072 0.000 1.014 36 E HN 0.207 nan 8.360 nan 0.000 0.427 37 S N 2.339 118.043 115.700 0.006 0.000 2.501 37 S HA 0.515 5.003 4.470 0.030 0.000 0.301 37 S C -0.846 173.701 174.600 -0.088 0.000 1.096 37 S CA -0.909 57.288 58.200 -0.005 0.000 1.063 37 S CB 1.288 64.575 63.200 0.146 0.000 1.042 37 S HN 0.314 nan 8.310 nan 0.000 0.494 38 K N 1.653 121.940 120.400 -0.188 0.000 2.532 38 K HA 0.498 4.836 4.320 0.030 0.000 0.265 38 K C -1.264 175.073 176.600 -0.438 0.000 0.948 38 K CA -0.587 55.511 56.287 -0.316 0.000 0.842 38 K CB 2.109 34.373 32.500 -0.394 0.000 1.392 38 K HN 0.690 nan 8.250 nan 0.000 0.436 39 F N -0.271 119.235 119.950 -0.740 0.000 2.593 39 F HA 0.822 5.362 4.527 0.022 0.000 0.320 39 F C -1.294 173.888 175.800 -1.031 0.000 1.060 39 F CA -1.040 56.534 58.000 -0.709 0.000 0.940 39 F CB 1.197 39.962 39.000 -0.393 0.000 1.268 39 F HN 0.326 nan 8.300 nan 0.000 0.475 40 F N -0.181 119.580 119.950 -0.316 0.000 2.578 40 F HA 0.620 5.168 4.527 0.035 0.000 0.311 40 F C -0.507 175.330 175.800 0.060 0.000 1.094 40 F CA -0.997 56.832 58.000 -0.284 0.000 0.923 40 F CB 2.599 41.451 39.000 -0.247 0.000 1.230 40 F HN 0.508 nan 8.300 nan 0.000 0.450 41 T N 1.375 116.114 114.554 0.307 0.000 2.786 41 T HA 0.319 4.687 4.350 0.030 0.000 0.283 41 T C -1.105 173.822 174.700 0.377 0.000 0.992 41 T CA -0.466 61.861 62.100 0.378 0.000 0.954 41 T CB 1.187 70.231 68.868 0.294 0.000 0.934 41 T HN 0.774 nan 8.240 nan 0.000 0.440 42 c N 4.316 123.172 118.600 0.426 0.000 2.295 42 c HA 0.701 5.289 4.570 0.030 0.000 0.331 42 c C 0.302 174.453 174.090 0.102 0.000 1.280 42 c CA -0.155 56.276 56.329 0.171 0.000 1.746 42 c CB -0.734 41.711 42.510 -0.108 0.000 2.328 42 c HN 0.922 nan 8.230 nan 0.000 0.521 43 T N 5.186 119.773 114.554 0.054 0.000 2.786 43 T HA 0.629 4.997 4.350 0.030 0.000 0.283 43 T C -0.170 174.533 174.700 0.005 0.000 0.992 43 T CA -0.212 61.913 62.100 0.040 0.000 0.954 43 T CB 1.368 70.265 68.868 0.049 0.000 0.934 43 T HN 0.923 nan 8.240 nan 0.000 0.440 44 A N 4.610 127.430 122.820 -0.000 0.000 2.654 44 A HA 0.577 4.915 4.320 0.030 0.000 0.345 44 A C 0.217 177.799 177.584 -0.003 0.000 1.368 44 A CA -0.660 51.368 52.037 -0.014 0.000 0.895 44 A CB -0.348 18.636 19.000 -0.028 0.000 1.143 44 A HN 0.909 nan 8.150 nan 0.000 0.490 45 I N 2.297 122.866 120.570 -0.000 0.000 2.618 45 I HA 0.412 4.601 4.170 0.030 0.000 0.284 45 I C 1.235 177.352 176.117 0.000 0.000 1.146 45 I CA 1.372 62.674 61.300 0.004 0.000 1.425 45 I CB 0.468 38.471 38.000 0.005 0.000 1.383 45 I HN 0.887 nan 8.210 nan 0.000 0.562 46 G N 5.926 114.728 108.800 0.002 0.000 2.301 46 G HA2 -0.102 3.876 3.960 0.030 0.000 0.194 46 G HA3 -0.102 3.876 3.960 0.030 0.000 0.194 46 G C -0.713 174.188 174.900 0.002 0.000 1.266 46 G CA -0.673 44.428 45.100 0.001 0.000 1.210 46 G HN 0.602 nan 8.290 nan 0.000 0.524 47 E N 2.178 122.378 120.200 0.000 0.000 3.303 47 E HA 0.340 4.708 4.350 0.030 0.000 0.215 47 E C -2.575 174.025 176.600 0.000 0.000 1.181 47 E CA -1.512 54.889 56.400 0.002 0.000 0.998 47 E CB 2.052 31.753 29.700 0.002 0.000 1.312 47 E HN 0.384 nan 8.360 nan 0.000 0.412 48 P HA 0.001 nan 4.420 nan 0.000 0.275 48 P C 0.205 177.507 177.300 0.003 0.000 1.227 48 P CA 0.084 63.183 63.100 -0.002 0.000 0.781 48 P CB 1.800 33.496 31.700 -0.005 0.000 0.906 49 E N 1.692 121.894 120.200 0.003 0.000 2.102 49 E HA 0.030 4.398 4.350 0.030 0.000 0.190 49 E C -0.202 176.404 176.600 0.010 0.000 0.971 49 E CA 0.457 56.861 56.400 0.007 0.000 0.821 49 E CB 0.321 30.025 29.700 0.007 0.000 0.777 49 E HN 0.397 nan 8.360 nan 0.000 0.460 50 S N -0.345 115.360 115.700 0.008 0.000 2.570 50 S HA 0.573 5.062 4.470 0.030 0.000 0.286 50 S C -0.706 173.894 174.600 -0.000 0.000 1.099 50 S CA -0.733 57.474 58.200 0.011 0.000 0.913 50 S CB 1.850 65.061 63.200 0.017 0.000 1.085 50 S HN 0.208 nan 8.310 nan 0.000 0.480 51 I N 2.183 122.753 120.570 -0.000 0.000 2.468 51 I HA 0.433 4.621 4.170 0.030 0.000 0.285 51 I C -1.283 174.814 176.117 -0.032 0.000 1.039 51 I CA -0.541 60.735 61.300 -0.041 0.000 1.074 51 I CB 1.846 39.820 38.000 -0.043 0.000 1.228 51 I HN 0.443 nan 8.210 nan 0.000 0.436 52 D N 4.338 124.698 120.400 -0.066 0.000 2.490 52 D HA 0.431 5.089 4.640 0.030 0.000 0.232 52 D C -1.353 174.886 176.300 -0.101 0.000 1.053 52 D CA -0.302 53.681 54.000 -0.028 0.000 0.914 52 D CB 2.303 43.089 40.800 -0.024 0.000 1.431 52 D HN 0.226 nan 8.370 nan 0.000 0.483 53 W N 0.418 121.683 121.300 -0.059 0.000 2.627 53 W HA 0.460 5.142 4.660 0.036 0.000 0.339 53 W C -0.602 175.810 176.519 -0.179 0.000 1.058 53 W CA -0.642 56.713 57.345 0.016 0.000 1.223 53 W CB 1.048 30.538 29.460 0.050 0.000 1.389 53 W HN 0.184 nan 8.180 nan 0.000 0.541 54 Y N 2.612 123.076 120.300 0.274 0.000 2.409 54 Y HA 0.229 4.797 4.550 0.030 0.000 0.343 54 Y C 0.569 176.501 175.900 0.054 0.000 0.973 54 Y CA -1.246 56.928 58.100 0.124 0.000 1.064 54 Y CB 1.186 39.667 38.460 0.036 0.000 1.207 54 Y HN 0.433 nan 8.280 nan 0.000 0.452 55 N N 2.456 121.172 118.700 0.026 0.000 2.364 55 N HA 0.286 5.044 4.740 0.030 0.000 0.264 55 N C -2.454 172.825 175.510 -0.386 0.000 1.263 55 N CA -2.179 50.644 53.050 -0.378 0.000 0.959 55 N CB 0.121 38.473 38.487 -0.225 0.000 1.204 55 N HN 0.172 nan 8.380 nan 0.000 0.550 56 P HA -0.045 nan 4.420 nan 0.000 0.225 56 P C 0.462 177.674 177.300 -0.145 0.000 1.148 56 P CA 1.258 64.175 63.100 -0.305 0.000 0.779 56 P CB 0.163 31.696 31.700 -0.279 0.000 0.780 57 Q N -1.585 118.146 119.800 -0.116 0.000 2.444 57 Q HA 0.260 4.619 4.340 0.030 0.000 0.206 57 Q C 1.490 177.480 176.000 -0.016 0.000 0.948 57 Q CA 0.860 56.633 55.803 -0.051 0.000 0.946 57 Q CB -0.688 28.029 28.738 -0.035 0.000 1.027 57 Q HN 0.198 nan 8.270 nan 0.000 0.513 58 G N 0.052 108.852 108.800 -0.000 0.000 2.176 58 G HA2 -0.286 3.692 3.960 0.030 0.000 0.253 58 G HA3 -0.286 3.692 3.960 0.030 0.000 0.253 58 G C -0.316 174.699 174.900 0.191 0.000 0.979 58 G CA -0.013 45.129 45.100 0.069 0.000 0.641 58 G HN 0.385 nan 8.290 nan 0.000 0.530 59 E N 0.557 120.831 120.200 0.124 0.000 2.331 59 E HA 0.412 4.780 4.350 0.030 0.000 0.272 59 E C 0.420 177.035 176.600 0.024 0.000 1.036 59 E CA -0.588 55.873 56.400 0.101 0.000 0.864 59 E CB 1.132 30.850 29.700 0.030 0.000 1.035 59 E HN 0.301 nan 8.360 nan 0.000 0.408 60 K N 3.198 123.516 120.400 -0.136 0.000 2.412 60 K HA 0.066 4.404 4.320 0.030 0.000 0.281 60 K C -0.464 176.005 176.600 -0.219 0.000 1.027 60 K CA -0.151 55.824 56.287 -0.521 0.000 0.989 60 K CB 0.346 32.575 32.500 -0.453 0.000 0.935 60 K HN 0.471 nan 8.250 nan 0.000 0.475 61 I N 6.704 127.171 120.570 -0.172 0.000 2.379 61 I HA 0.087 4.275 4.170 0.030 0.000 0.290 61 I C 0.106 176.210 176.117 -0.022 0.000 1.063 61 I CA -0.228 61.053 61.300 -0.031 0.000 1.351 61 I CB 0.503 38.536 38.000 0.055 0.000 1.410 61 I HN 0.451 nan 8.210 nan 0.000 0.505 62 I N 5.598 126.161 120.570 -0.012 0.000 2.321 62 I HA 0.143 4.331 4.170 0.030 0.000 0.291 62 I C 0.729 176.852 176.117 0.011 0.000 0.998 62 I CA -0.287 61.012 61.300 -0.001 0.000 1.227 62 I CB 1.462 39.460 38.000 -0.003 0.000 1.368 62 I HN 0.505 nan 8.210 nan 0.000 0.466 63 S N 4.534 120.245 115.700 0.018 0.000 2.563 63 S HA 0.151 4.640 4.470 0.030 0.000 0.294 63 S C 0.263 174.876 174.600 0.022 0.000 1.279 63 S CA -0.052 58.160 58.200 0.020 0.000 1.069 63 S CB 0.073 63.288 63.200 0.025 0.000 0.828 63 S HN 0.818 nan 8.310 nan 0.000 0.497 64 T N 1.979 116.549 114.554 0.028 0.000 2.724 64 T HA 0.412 4.780 4.350 0.030 0.000 0.274 64 T C 0.893 175.621 174.700 0.046 0.000 0.984 64 T CA -0.598 61.520 62.100 0.031 0.000 1.024 64 T CB 0.833 69.719 68.868 0.029 0.000 1.320 64 T HN 0.450 nan 8.240 nan 0.000 0.555 65 Q N 0.136 119.960 119.800 0.041 0.000 2.050 65 Q HA -0.001 4.357 4.340 0.030 0.000 0.202 65 Q C 2.366 178.424 176.000 0.097 0.000 0.980 65 Q CA 1.878 57.707 55.803 0.043 0.000 0.840 65 Q CB -0.191 28.555 28.738 0.014 0.000 0.898 65 Q HN 0.681 nan 8.270 nan 0.000 0.424 66 R N -1.214 119.346 120.500 0.100 0.000 2.100 66 R HA 0.140 4.499 4.340 0.030 0.000 0.220 66 R C -0.459 175.943 176.300 0.171 0.000 1.091 66 R CA 0.711 56.907 56.100 0.160 0.000 0.986 66 R CB 0.571 30.928 30.300 0.096 0.000 0.888 66 R HN 0.106 nan 8.270 nan 0.000 0.444 67 V N 2.421 122.384 119.914 0.081 0.000 2.326 67 V HA 0.306 4.445 4.120 0.030 0.000 0.281 67 V C -0.716 175.377 176.094 -0.002 0.000 1.015 67 V CA -0.657 61.650 62.300 0.012 0.000 0.823 67 V CB 1.589 33.420 31.823 0.014 0.000 1.009 67 V HN -0.090 nan 8.190 nan 0.000 0.436 68 V N 5.531 125.420 119.914 -0.042 0.000 2.513 68 V HA 0.610 4.749 4.120 0.030 0.000 0.299 68 V C -0.212 175.839 176.094 -0.072 0.000 1.035 68 V CA -0.690 61.598 62.300 -0.020 0.000 0.889 68 V CB 2.094 33.937 31.823 0.034 0.000 0.988 68 V HN 0.527 nan 8.190 nan 0.000 0.440 69 V N 5.066 124.967 119.914 -0.022 0.000 2.540 69 V HA 0.574 4.712 4.120 0.030 0.000 0.302 69 V C -0.524 175.605 176.094 0.058 0.000 1.035 69 V CA -0.501 61.803 62.300 0.007 0.000 0.873 69 V CB 1.771 33.639 31.823 0.077 0.000 0.992 69 V HN 1.030 nan 8.190 nan 0.000 0.428 70 Q N 3.354 123.204 119.800 0.084 0.000 2.269 70 Q HA 0.525 4.883 4.340 0.030 0.000 0.263 70 Q C -1.093 174.976 176.000 0.115 0.000 0.983 70 Q CA -0.899 54.953 55.803 0.082 0.000 0.777 70 Q CB 2.542 31.308 28.738 0.047 0.000 1.273 70 Q HN 0.672 nan 8.270 nan 0.000 0.440 71 K N 3.253 123.716 120.400 0.105 0.000 2.248 71 K HA 0.135 4.474 4.320 0.030 0.000 0.281 71 K C -0.633 176.009 176.600 0.069 0.000 1.054 71 K CA -0.196 56.151 56.287 0.101 0.000 0.903 71 K CB 0.836 33.387 32.500 0.086 0.000 1.077 71 K HN 0.689 nan 8.250 nan 0.000 0.474 72 E N 4.584 124.824 120.200 0.068 0.000 2.331 72 E HA 0.290 4.658 4.350 0.030 0.000 0.243 72 E C 0.287 176.913 176.600 0.044 0.000 0.925 72 E CA -0.546 55.883 56.400 0.048 0.000 0.760 72 E CB 1.045 30.770 29.700 0.042 0.000 1.254 72 E HN 0.879 nan 8.360 nan 0.000 0.419 73 G N 2.544 111.366 108.800 0.036 0.000 2.536 73 G HA2 -0.378 3.600 3.960 0.030 0.000 0.280 73 G HA3 -0.378 3.600 3.960 0.030 0.000 0.280 73 G C 0.771 175.690 174.900 0.032 0.000 1.152 73 G CA 0.827 45.945 45.100 0.030 0.000 0.970 73 G HN 1.113 nan 8.290 nan 0.000 0.549 74 V N -0.902 119.031 119.914 0.031 0.000 3.577 74 V HA 0.587 4.725 4.120 0.030 0.000 0.294 74 V C 0.944 177.062 176.094 0.038 0.000 1.317 74 V CA 1.295 63.611 62.300 0.027 0.000 1.169 74 V CB -0.552 31.284 31.823 0.021 0.000 1.011 74 V HN 0.601 nan 8.190 nan 0.000 0.426 75 R N 0.218 120.752 120.500 0.057 0.000 2.740 75 R HA 0.740 5.098 4.340 0.030 0.000 0.282 75 R C -0.751 175.622 176.300 0.123 0.000 0.969 75 R CA -0.174 55.980 56.100 0.088 0.000 0.918 75 R CB 2.093 32.450 30.300 0.096 0.000 1.175 75 R HN 0.333 nan 8.270 nan 0.000 0.464 76 S N 1.347 117.161 115.700 0.191 0.000 2.557 76 S HA 0.411 4.899 4.470 0.030 0.000 0.291 76 S C -1.072 173.805 174.600 0.462 0.000 1.116 76 S CA -0.803 57.579 58.200 0.304 0.000 0.992 76 S CB 1.175 64.576 63.200 0.335 0.000 1.028 76 S HN 0.544 nan 8.310 nan 0.000 0.484 77 R N 3.644 124.345 120.500 0.336 0.000 2.338 77 R HA 0.571 4.929 4.340 0.030 0.000 0.317 77 R C -1.541 174.776 176.300 0.027 0.000 0.968 77 R CA -0.722 55.525 56.100 0.244 0.000 0.849 77 R CB 1.047 31.431 30.300 0.140 0.000 1.128 77 R HN 0.594 nan 8.270 nan 0.000 0.448 78 L N 3.710 124.779 121.223 -0.258 0.000 2.287 78 L HA 0.451 4.809 4.340 0.030 0.000 0.287 78 L C -1.164 175.546 176.870 -0.267 0.000 1.022 78 L CA 0.185 54.670 54.840 -0.592 0.000 0.814 78 L CB 2.056 43.186 42.059 -1.549 0.000 1.217 78 L HN 0.571 nan 8.230 nan 0.000 0.420 79 T N 6.467 120.865 114.554 -0.260 0.000 2.792 79 T HA 0.583 4.951 4.350 0.030 0.000 0.280 79 T C -0.167 174.295 174.700 -0.396 0.000 0.990 79 T CA -0.099 61.797 62.100 -0.339 0.000 0.960 79 T CB 0.889 69.465 68.868 -0.487 0.000 0.939 79 T HN 0.424 nan 8.240 nan 0.000 0.439 80 I N 3.702 124.058 120.570 -0.357 0.000 2.354 80 I HA 0.347 4.536 4.170 0.030 0.000 0.286 80 I C -0.807 175.147 176.117 -0.271 0.000 1.007 80 I CA -0.871 60.284 61.300 -0.242 0.000 1.167 80 I CB 0.705 38.629 38.000 -0.126 0.000 1.320 80 I HN 0.550 nan 8.210 nan 0.000 0.458 81 Y N 4.849 125.133 120.300 -0.027 0.000 2.320 81 Y HA 0.254 4.816 4.550 0.020 0.000 0.324 81 Y C 0.847 176.733 175.900 -0.023 0.000 1.190 81 Y CA -0.844 57.240 58.100 -0.027 0.000 1.215 81 Y CB 0.636 39.080 38.460 -0.027 0.000 1.221 81 Y HN 0.548 nan 8.280 nan 0.000 0.486 82 N N -0.119 118.673 118.700 0.152 0.000 2.696 82 N HA -0.184 4.574 4.740 0.030 0.000 0.256 82 N C -0.544 174.988 175.510 0.037 0.000 1.031 82 N CA 0.518 53.611 53.050 0.071 0.000 0.730 82 N CB -1.119 37.407 38.487 0.065 0.000 0.894 82 N HN 0.766 nan 8.380 nan 0.000 0.544 83 A N 0.805 123.632 122.820 0.012 0.000 2.520 83 A HA 0.365 4.703 4.320 0.030 0.000 0.235 83 A C 0.904 178.485 177.584 -0.006 0.000 1.065 83 A CA 0.369 52.406 52.037 -0.001 0.000 0.764 83 A CB 0.220 19.204 19.000 -0.025 0.000 1.002 83 A HN 0.691 nan 8.150 nan 0.000 0.502 84 N N 0.063 118.767 118.700 0.007 0.000 2.453 84 N HA 0.497 5.256 4.740 0.030 0.000 0.290 84 N C 0.272 175.787 175.510 0.009 0.000 1.250 84 N CA -0.852 52.200 53.050 0.003 0.000 0.815 84 N CB 0.704 39.199 38.487 0.012 0.000 1.381 84 N HN 0.329 nan 8.380 nan 0.000 0.510 85 I N -0.180 120.393 120.570 0.006 0.000 2.315 85 I HA -0.247 3.941 4.170 0.030 0.000 0.251 85 I C 1.450 177.582 176.117 0.026 0.000 1.125 85 I CA 1.479 62.787 61.300 0.013 0.000 1.392 85 I CB -0.306 37.703 38.000 0.014 0.000 1.065 85 I HN 0.658 nan 8.210 nan 0.000 0.424 86 E N 0.359 120.574 120.200 0.025 0.000 2.478 86 E HA -0.160 4.208 4.350 0.030 0.000 0.198 86 E C 1.048 177.674 176.600 0.044 0.000 1.046 86 E CA 0.420 56.835 56.400 0.026 0.000 0.870 86 E CB 0.003 29.715 29.700 0.020 0.000 0.818 86 E HN 0.453 nan 8.360 nan 0.000 0.527 87 D N 0.589 121.031 120.400 0.070 0.000 2.355 87 D HA 0.023 4.681 4.640 0.030 0.000 0.218 87 D C 0.404 176.820 176.300 0.192 0.000 1.004 87 D CA 0.190 54.276 54.000 0.143 0.000 0.880 87 D CB 0.101 40.974 40.800 0.123 0.000 0.911 87 D HN 0.077 nan 8.370 nan 0.000 0.528 88 A N 0.252 123.137 122.820 0.109 0.000 2.407 88 A HA 0.554 4.893 4.320 0.030 0.000 0.248 88 A C 1.017 178.653 177.584 0.087 0.000 1.082 88 A CA 0.712 52.815 52.037 0.110 0.000 0.785 88 A CB 0.446 19.486 19.000 0.067 0.000 1.020 88 A HN 0.279 nan 8.150 nan 0.000 0.489 89 G N 0.044 108.909 108.800 0.109 0.000 2.315 89 G HA2 0.316 4.294 3.960 0.030 0.000 0.296 89 G HA3 0.316 4.294 3.960 0.030 0.000 0.296 89 G C -1.216 173.725 174.900 0.067 0.000 1.289 89 G CA -0.525 44.596 45.100 0.036 0.000 0.996 89 G HN 0.857 nan 8.290 nan 0.000 0.487 90 I N 1.024 121.585 120.570 -0.015 0.000 2.342 90 I HA 0.525 4.713 4.170 0.030 0.000 0.291 90 I C -0.239 175.852 176.117 -0.043 0.000 1.010 90 I CA -0.447 60.870 61.300 0.029 0.000 1.308 90 I CB 0.832 38.837 38.000 0.008 0.000 1.400 90 I HN 0.442 nan 8.210 nan 0.000 0.488 91 Y N 5.456 125.749 120.300 -0.012 0.000 2.387 91 Y HA 0.673 5.243 4.550 0.033 0.000 0.330 91 Y C 0.300 176.274 175.900 0.124 0.000 1.133 91 Y CA -0.694 57.448 58.100 0.070 0.000 1.152 91 Y CB 1.369 39.841 38.460 0.020 0.000 1.215 91 Y HN 0.376 nan 8.280 nan 0.000 0.466 92 R N 1.637 122.322 120.500 0.309 0.000 2.599 92 R HA 0.586 4.944 4.340 0.030 0.000 0.295 92 R C -1.428 174.909 176.300 0.063 0.000 0.963 92 R CA -0.821 55.364 56.100 0.142 0.000 0.883 92 R CB 1.438 31.769 30.300 0.052 0.000 1.171 92 R HN 0.805 nan 8.270 nan 0.000 0.450 93 c N 1.312 119.742 118.600 -0.284 0.000 2.329 93 c HA 0.523 5.111 4.570 0.030 0.000 0.329 93 c C -0.170 173.726 174.090 -0.323 0.000 1.275 93 c CA -0.637 55.274 56.329 -0.696 0.000 1.726 93 c CB 0.993 42.656 42.510 -1.412 0.000 2.291 93 c HN 0.881 nan 8.230 nan 0.000 0.514 94 Q N 3.139 122.816 119.800 -0.205 0.000 2.325 94 Q HA 0.651 5.009 4.340 0.030 0.000 0.270 94 Q C -0.645 175.303 176.000 -0.087 0.000 1.020 94 Q CA -0.241 55.508 55.803 -0.090 0.000 0.785 94 Q CB 1.827 30.581 28.738 0.025 0.000 1.259 94 Q HN 1.083 nan 8.270 nan 0.000 0.452 95 A N 2.893 125.662 122.820 -0.085 0.000 2.312 95 A HA 0.823 5.161 4.320 0.030 0.000 0.328 95 A C -0.703 176.862 177.584 -0.031 0.000 1.158 95 A CA -0.345 51.658 52.037 -0.058 0.000 0.821 95 A CB 1.669 20.633 19.000 -0.060 0.000 1.170 95 A HN 0.691 nan 8.150 nan 0.000 0.490 96 T N 1.644 116.189 114.554 -0.016 0.000 2.886 96 T HA 0.515 4.883 4.350 0.030 0.000 0.292 96 T C -0.708 173.988 174.700 -0.006 0.000 1.012 96 T CA -0.545 61.551 62.100 -0.008 0.000 0.982 96 T CB 1.455 70.326 68.868 0.004 0.000 1.018 96 T HN 0.836 nan 8.240 nan 0.000 0.451 97 D N 1.414 121.811 120.400 -0.006 0.000 2.478 97 D HA 0.506 5.164 4.640 0.030 0.000 0.269 97 D C 1.352 177.652 176.300 -0.000 0.000 1.232 97 D CA -0.740 53.258 54.000 -0.004 0.000 1.059 97 D CB 0.277 41.074 40.800 -0.005 0.000 1.104 97 D HN 0.457 nan 8.370 nan 0.000 0.566 98 A N -0.828 121.992 122.820 0.001 0.000 2.119 98 A HA -0.075 4.263 4.320 0.030 0.000 0.217 98 A C 1.849 179.434 177.584 0.002 0.000 1.153 98 A CA 0.870 52.908 52.037 0.002 0.000 0.692 98 A CB -0.603 18.399 19.000 0.003 0.000 0.799 98 A HN 0.513 nan 8.150 nan 0.000 0.458 99 K N -1.653 118.747 120.400 -0.000 0.000 2.400 99 K HA 0.188 4.526 4.320 0.030 0.000 0.194 99 K C 1.035 177.634 176.600 -0.001 0.000 1.033 99 K CA 0.546 56.832 56.287 -0.001 0.000 1.021 99 K CB 0.049 32.547 32.500 -0.003 0.000 0.808 99 K HN 0.611 nan 8.250 nan 0.000 0.505 100 G N 1.351 110.150 108.800 -0.001 0.000 2.159 100 G HA2 -0.257 3.721 3.960 0.030 0.000 0.227 100 G HA3 -0.257 3.721 3.960 0.030 0.000 0.227 100 G C -0.304 174.593 174.900 -0.006 0.000 0.986 100 G CA -0.283 44.816 45.100 -0.001 0.000 0.651 100 G HN 0.308 nan 8.290 nan 0.000 0.523 101 Q N 0.968 120.763 119.800 -0.008 0.000 2.293 101 Q HA 0.559 4.917 4.340 0.030 0.000 0.251 101 Q C 0.590 176.580 176.000 -0.017 0.000 0.930 101 Q CA 0.610 56.405 55.803 -0.013 0.000 0.893 101 Q CB 1.132 29.863 28.738 -0.013 0.000 1.215 101 Q HN 0.522 nan 8.270 nan 0.000 0.425 102 T N -0.538 114.002 114.554 -0.024 0.000 2.908 102 T HA 0.610 4.978 4.350 0.030 0.000 0.290 102 T C -0.528 174.149 174.700 -0.038 0.000 1.034 102 T CA -0.940 61.141 62.100 -0.031 0.000 1.010 102 T CB 1.804 70.649 68.868 -0.038 0.000 1.068 102 T HN 0.520 nan 8.240 nan 0.000 0.481 103 Q N 0.304 120.077 119.800 -0.046 0.000 2.456 103 Q HA 0.576 4.934 4.340 0.030 0.000 0.284 103 Q C -1.330 174.629 176.000 -0.070 0.000 1.061 103 Q CA -0.979 54.793 55.803 -0.051 0.000 0.799 103 Q CB 3.023 31.736 28.738 -0.042 0.000 1.445 103 Q HN 0.949 nan 8.270 nan 0.000 0.411 104 E N -0.105 120.050 120.200 -0.074 0.000 2.413 104 E HA 0.867 5.235 4.350 0.030 0.000 0.277 104 E C -1.803 174.747 176.600 -0.084 0.000 0.958 104 E CA -0.994 55.349 56.400 -0.095 0.000 0.779 104 E CB 1.902 31.541 29.700 -0.101 0.000 1.278 104 E HN 0.565 nan 8.360 nan 0.000 0.456 105 A N 0.828 123.587 122.820 -0.101 0.000 2.532 105 A HA 0.875 5.213 4.320 0.030 0.000 0.290 105 A C -0.708 176.847 177.584 -0.048 0.000 1.143 105 A CA -0.258 51.739 52.037 -0.065 0.000 0.728 105 A CB 1.916 20.879 19.000 -0.061 0.000 1.317 105 A HN 0.826 nan 8.150 nan 0.000 0.414 106 T N -2.345 112.207 114.554 -0.004 0.000 2.906 106 T HA 0.726 5.095 4.350 0.030 0.000 0.295 106 T C -1.156 173.580 174.700 0.059 0.000 1.075 106 T CA -0.677 61.445 62.100 0.036 0.000 1.005 106 T CB 1.289 70.172 68.868 0.024 0.000 1.136 106 T HN 1.877 nan 8.240 nan 0.000 0.498 107 V N 1.423 121.383 119.914 0.078 0.000 2.841 107 V HA 0.709 4.848 4.120 0.030 0.000 0.310 107 V C -1.254 174.857 176.094 0.028 0.000 1.090 107 V CA -0.684 61.633 62.300 0.029 0.000 0.930 107 V CB 2.122 33.911 31.823 -0.056 0.000 1.014 107 V HN 1.013 nan 8.190 nan 0.000 0.425 108 V N 6.951 126.886 119.914 0.036 0.000 2.427 108 V HA 0.505 4.643 4.120 0.030 0.000 0.286 108 V C -0.353 175.778 176.094 0.062 0.000 1.034 108 V CA -0.574 61.762 62.300 0.061 0.000 0.893 108 V CB 1.461 33.318 31.823 0.056 0.000 0.982 108 V HN 0.700 nan 8.190 nan 0.000 0.452 109 L N 5.163 126.442 121.223 0.092 0.000 2.298 109 L HA 0.516 4.874 4.340 0.030 0.000 0.284 109 L C -0.019 176.915 176.870 0.107 0.000 1.013 109 L CA 0.252 55.151 54.840 0.099 0.000 0.824 109 L CB 1.210 43.333 42.059 0.107 0.000 1.221 109 L HN 0.657 nan 8.230 nan 0.000 0.418 110 E N 5.724 125.987 120.200 0.104 0.000 2.156 110 E HA 0.508 4.876 4.350 0.030 0.000 0.279 110 E C -1.031 175.634 176.600 0.109 0.000 0.965 110 E CA -0.412 56.053 56.400 0.109 0.000 0.789 110 E CB 1.961 31.734 29.700 0.121 0.000 1.098 110 E HN 0.487 nan 8.360 nan 0.000 0.397 111 I N 4.188 124.809 120.570 0.085 0.000 2.466 111 I HA 0.328 4.516 4.170 0.030 0.000 0.289 111 I C -0.785 175.356 176.117 0.040 0.000 1.026 111 I CA -1.001 60.294 61.300 -0.008 0.000 1.078 111 I CB 0.778 38.765 38.000 -0.023 0.000 1.249 111 I HN 0.515 nan 8.210 nan 0.000 0.429 112 Y N 3.463 123.775 120.300 0.021 0.000 2.662 112 Y HA 0.755 5.308 4.550 0.006 0.000 0.335 112 Y C -0.665 175.241 175.900 0.010 0.000 1.066 112 Y CA -1.506 56.602 58.100 0.014 0.000 1.116 112 Y CB 0.838 39.304 38.460 0.011 0.000 1.308 112 Y HN 0.454 nan 8.280 nan 0.000 0.502 113 Q N 2.234 122.174 119.800 0.233 0.000 2.333 113 Q HA 0.330 4.689 4.340 0.030 0.000 0.265 113 Q C -1.024 175.117 176.000 0.234 0.000 0.989 113 Q CA -0.811 55.068 55.803 0.127 0.000 0.842 113 Q CB 1.223 30.000 28.738 0.066 0.000 1.262 113 Q HN 0.712 nan 8.270 nan 0.000 0.451 114 K N 2.765 123.284 120.400 0.199 0.000 2.138 114 K HA 0.280 4.618 4.320 0.030 0.000 0.251 114 K C -0.483 176.164 176.600 0.077 0.000 1.015 114 K CA -0.714 55.690 56.287 0.196 0.000 0.917 114 K CB 0.503 33.117 32.500 0.189 0.000 1.021 114 K HN 0.556 nan 8.250 nan 0.000 0.485 115 L N 1.706 122.954 121.223 0.043 0.000 2.601 115 L HA 0.007 4.365 4.340 0.030 0.000 0.277 115 L C -0.264 176.591 176.870 -0.026 0.000 1.219 115 L CA 0.641 55.462 54.840 -0.032 0.000 0.915 115 L CB 0.187 42.229 42.059 -0.029 0.000 1.160 115 L HN 0.728 nan 8.230 nan 0.000 0.494 116 T N 3.777 118.270 114.554 -0.102 0.000 2.881 116 T HA 0.436 4.804 4.350 0.030 0.000 0.291 116 T C -0.505 174.117 174.700 -0.131 0.000 0.990 116 T CA -0.455 61.623 62.100 -0.037 0.000 0.976 116 T CB 0.607 69.470 68.868 -0.009 0.000 0.970 116 T HN 0.051 nan 8.240 nan 0.000 0.438 117 F N 2.363 122.310 119.950 -0.006 0.000 2.396 117 F HA 0.533 5.072 4.527 0.020 0.000 0.343 117 F C 1.168 176.971 175.800 0.005 0.000 1.104 117 F CA -0.632 57.366 58.000 -0.003 0.000 1.161 117 F CB 0.928 39.918 39.000 -0.016 0.000 1.146 117 F HN 0.178 nan 8.300 nan 0.000 0.522 118 R N 2.034 122.635 120.500 0.169 0.000 2.514 118 R HA 0.223 4.581 4.340 0.030 0.000 0.301 118 R C -0.458 175.913 176.300 0.119 0.000 0.962 118 R CA -0.793 55.373 56.100 0.110 0.000 0.882 118 R CB 1.328 31.666 30.300 0.064 0.000 1.143 118 R HN 0.823 nan 8.270 nan 0.000 0.452 119 E N 0.425 120.677 120.200 0.088 0.000 2.106 119 E HA -0.203 4.165 4.350 0.030 0.000 0.175 119 E C -0.892 175.763 176.600 0.092 0.000 1.448 119 E CA 0.110 56.556 56.400 0.075 0.000 0.672 119 E CB -1.591 28.146 29.700 0.062 0.000 1.057 119 E HN 0.117 nan 8.360 nan 0.000 0.321 120 V N 1.706 121.676 119.914 0.093 0.000 2.521 120 V HA 0.094 4.232 4.120 0.030 0.000 0.286 120 V C 0.743 176.881 176.094 0.074 0.000 1.034 120 V CA -0.238 62.119 62.300 0.096 0.000 1.045 120 V CB 1.315 33.169 31.823 0.052 0.000 0.974 120 V HN 0.357 nan 8.190 nan 0.000 0.480 121 V N 4.751 124.721 119.914 0.094 0.000 2.417 121 V HA 0.685 4.823 4.120 0.030 0.000 0.291 121 V C 0.044 176.187 176.094 0.082 0.000 1.024 121 V CA -0.012 62.331 62.300 0.072 0.000 0.861 121 V CB 1.647 33.508 31.823 0.064 0.000 0.985 121 V HN 0.921 nan 8.190 nan 0.000 0.436 122 S N 5.395 121.129 115.700 0.056 0.000 2.584 122 S HA 0.679 5.167 4.470 0.030 0.000 0.280 122 S C -2.814 171.805 174.600 0.033 0.000 1.162 122 S CA -0.801 57.436 58.200 0.062 0.000 0.951 122 S CB 1.840 65.085 63.200 0.075 0.000 1.108 122 S HN 0.643 nan 8.310 nan 0.000 0.464 123 P HA 0.449 nan 4.420 nan 0.000 0.274 123 P C -1.184 176.113 177.300 -0.004 0.000 1.256 123 P CA -0.509 62.612 63.100 0.035 0.000 0.795 123 P CB 0.358 32.071 31.700 0.023 0.000 1.038 124 Q N 0.451 120.244 119.800 -0.011 0.000 2.331 124 Q HA 0.342 4.700 4.340 0.030 0.000 0.267 124 Q C -0.670 175.084 176.000 -0.410 0.000 1.006 124 Q CA -0.503 55.191 55.803 -0.181 0.000 0.818 124 Q CB 2.153 30.861 28.738 -0.050 0.000 1.276 124 Q HN 0.407 nan 8.270 nan 0.000 0.450 125 E N 2.319 122.138 120.200 -0.634 0.000 2.191 125 E HA 0.572 4.941 4.350 0.030 0.000 0.274 125 E C -1.079 174.949 176.600 -0.953 0.000 0.948 125 E CA -0.430 55.642 56.400 -0.548 0.000 0.802 125 E CB 1.485 31.036 29.700 -0.248 0.000 1.137 125 E HN 0.325 nan 8.360 nan 0.000 0.397 126 F N 0.677 120.622 119.950 -0.008 0.000 2.613 126 F HA 0.302 4.846 4.527 0.029 0.000 0.310 126 F C -0.192 175.599 175.800 -0.015 0.000 1.085 126 F CA -1.327 56.658 58.000 -0.024 0.000 0.945 126 F CB 1.584 40.555 39.000 -0.049 0.000 1.298 126 F HN 0.224 nan 8.300 nan 0.000 0.455 127 K N 0.964 121.460 120.400 0.160 0.000 2.143 127 K HA 0.393 4.731 4.320 0.030 0.000 0.272 127 K C -0.506 176.138 176.600 0.073 0.000 1.001 127 K CA -0.895 55.444 56.287 0.087 0.000 0.915 127 K CB 1.722 34.252 32.500 0.051 0.000 1.047 127 K HN 0.713 nan 8.250 nan 0.000 0.458 128 Q N 0.995 120.826 119.800 0.051 0.000 2.304 128 Q HA 0.051 4.409 4.340 0.030 0.000 0.301 128 Q C 0.697 176.702 176.000 0.008 0.000 1.063 128 Q CA 1.860 57.681 55.803 0.029 0.000 0.947 128 Q CB 0.129 28.883 28.738 0.027 0.000 1.201 128 Q HN 0.980 nan 8.270 nan 0.000 0.389 129 G N 2.455 111.246 108.800 -0.015 0.000 2.284 129 G HA2 -0.324 3.655 3.960 0.030 0.000 0.230 129 G HA3 -0.324 3.655 3.960 0.030 0.000 0.230 129 G C -0.113 174.761 174.900 -0.044 0.000 1.021 129 G CA 0.305 45.388 45.100 -0.028 0.000 0.619 129 G HN 0.819 nan 8.290 nan 0.000 0.510 130 E N 1.195 121.373 120.200 -0.036 0.000 2.371 130 E HA 0.490 4.858 4.350 0.030 0.000 0.257 130 E C -1.071 175.461 176.600 -0.114 0.000 1.134 130 E CA -0.333 56.039 56.400 -0.047 0.000 0.919 130 E CB 0.673 30.373 29.700 0.000 0.000 1.025 130 E HN 0.140 nan 8.360 nan 0.000 0.438 131 D N 1.136 121.461 120.400 -0.125 0.000 2.380 131 D HA 0.276 4.934 4.640 0.030 0.000 0.230 131 D C -0.510 175.632 176.300 -0.263 0.000 1.154 131 D CA -0.116 53.766 54.000 -0.196 0.000 0.859 131 D CB 1.157 41.866 40.800 -0.152 0.000 1.045 131 D HN 0.575 nan 8.370 nan 0.000 0.495 132 A N 2.774 125.322 122.820 -0.453 0.000 2.340 132 A HA 0.316 4.655 4.320 0.030 0.000 0.268 132 A C 0.279 177.501 177.584 -0.605 0.000 1.100 132 A CA -0.433 51.141 52.037 -0.772 0.000 0.803 132 A CB 0.717 18.848 19.000 -1.449 0.000 1.043 132 A HN 0.526 nan 8.150 nan 0.000 0.488 133 E N 2.022 121.944 120.200 -0.463 0.000 2.235 133 E HA 0.464 4.832 4.350 0.030 0.000 0.252 133 E C -1.530 174.986 176.600 -0.139 0.000 0.886 133 E CA -0.498 55.739 56.400 -0.271 0.000 0.767 133 E CB 1.198 30.835 29.700 -0.104 0.000 1.205 133 E HN 0.421 nan 8.360 nan 0.000 0.421 134 V N 4.774 124.524 119.914 -0.275 0.000 2.427 134 V HA 0.148 4.286 4.120 0.030 0.000 0.268 134 V C 0.242 176.381 176.094 0.075 0.000 1.046 134 V CA -0.598 61.660 62.300 -0.071 0.000 0.970 134 V CB 1.062 32.659 31.823 -0.377 0.000 1.001 134 V HN 0.450 nan 8.190 nan 0.000 0.476 135 V N 4.833 124.890 119.914 0.240 0.000 2.498 135 V HA 0.356 4.495 4.120 0.030 0.000 0.279 135 V C 0.141 176.472 176.094 0.395 0.000 1.048 135 V CA -0.212 62.252 62.300 0.274 0.000 0.967 135 V CB 1.306 33.244 31.823 0.191 0.000 0.988 135 V HN 1.043 nan 8.190 nan 0.000 0.473 136 c N 7.019 125.871 118.600 0.419 0.000 2.608 136 c HA 0.652 5.240 4.570 0.030 0.000 0.325 136 c C -0.410 173.816 174.090 0.227 0.000 1.147 136 c CA -0.767 55.770 56.329 0.348 0.000 1.359 136 c CB 1.162 43.859 42.510 0.310 0.000 1.912 136 c HN 0.988 nan 8.230 nan 0.000 0.466 137 R N 4.462 125.071 120.500 0.182 0.000 2.371 137 R HA 0.683 5.041 4.340 0.030 0.000 0.312 137 R C -1.038 175.247 176.300 -0.025 0.000 0.980 137 R CA -0.355 55.796 56.100 0.086 0.000 0.867 137 R CB 1.889 32.242 30.300 0.088 0.000 1.163 137 R HN 0.561 nan 8.270 nan 0.000 0.492 138 V N 1.990 121.809 119.914 -0.160 0.000 2.914 138 V HA 0.777 4.915 4.120 0.030 0.000 0.314 138 V C -0.983 174.968 176.094 -0.238 0.000 1.084 138 V CA -0.357 61.692 62.300 -0.419 0.000 0.963 138 V CB 2.360 33.704 31.823 -0.798 0.000 1.025 138 V HN 0.913 nan 8.190 nan 0.000 0.432 139 S N 3.237 118.798 115.700 -0.231 0.000 2.607 139 S HA 0.981 5.469 4.470 0.030 0.000 0.273 139 S C -0.741 173.802 174.600 -0.094 0.000 1.148 139 S CA 0.006 58.136 58.200 -0.117 0.000 0.833 139 S CB 1.845 65.007 63.200 -0.065 0.000 1.130 139 S HN 2.259 nan 8.310 nan 0.000 0.470 140 S N -0.209 115.465 115.700 -0.043 0.000 2.688 140 S HA 0.682 5.170 4.470 0.030 0.000 0.269 140 S C -1.274 173.337 174.600 0.018 0.000 1.060 140 S CA -0.396 57.801 58.200 -0.004 0.000 0.844 140 S CB 0.498 63.687 63.200 -0.019 0.000 1.095 140 S HN 2.182 nan 8.310 nan 0.000 0.466 141 S N 0.388 116.122 115.700 0.058 0.000 2.561 141 S HA 0.853 5.342 4.470 0.030 0.000 0.303 141 S C -3.131 171.497 174.600 0.047 0.000 1.110 141 S CA -1.309 56.925 58.200 0.056 0.000 1.034 141 S CB 1.083 64.329 63.200 0.077 0.000 1.010 141 S HN 0.615 nan 8.310 nan 0.000 0.482 142 P HA 0.327 nan 4.420 nan 0.000 0.273 142 P C -0.049 177.250 177.300 -0.003 0.000 1.250 142 P CA -0.387 62.716 63.100 0.005 0.000 0.793 142 P CB 0.115 31.810 31.700 -0.008 0.000 1.011 143 A N 1.985 124.804 122.820 -0.002 0.000 2.609 143 A HA 0.146 4.485 4.320 0.030 0.000 0.232 143 A C -1.757 175.815 177.584 -0.020 0.000 1.041 143 A CA -0.321 51.710 52.037 -0.010 0.000 0.753 143 A CB -1.580 17.418 19.000 -0.003 0.000 0.966 143 A HN 0.440 nan 8.150 nan 0.000 0.510 144 P HA 0.394 nan 4.420 nan 0.000 0.278 144 P C -0.574 176.709 177.300 -0.027 0.000 1.238 144 P CA -0.106 62.967 63.100 -0.046 0.000 0.794 144 P CB 1.203 32.849 31.700 -0.090 0.000 0.955 145 A N 3.138 125.946 122.820 -0.019 0.000 2.309 145 A HA 0.460 4.798 4.320 0.030 0.000 0.290 145 A C -0.051 177.529 177.584 -0.006 0.000 1.206 145 A CA -0.410 51.625 52.037 -0.003 0.000 0.850 145 A CB 0.015 19.016 19.000 0.002 0.000 1.118 145 A HN 0.373 nan 8.150 nan 0.000 0.523 146 V N 2.511 122.429 119.914 0.006 0.000 2.581 146 V HA 0.628 4.767 4.120 0.030 0.000 0.303 146 V C 0.256 176.363 176.094 0.021 0.000 1.041 146 V CA -0.289 62.004 62.300 -0.012 0.000 0.907 146 V CB 1.853 33.667 31.823 -0.014 0.000 0.994 146 V HN 0.926 nan 8.190 nan 0.000 0.442 147 S N 2.178 117.864 115.700 -0.023 0.000 2.548 147 S HA 0.642 5.130 4.470 0.030 0.000 0.286 147 S C -1.611 172.976 174.600 -0.021 0.000 1.098 147 S CA -0.617 57.611 58.200 0.046 0.000 0.930 147 S CB 1.544 64.771 63.200 0.046 0.000 1.070 147 S HN 0.623 nan 8.310 nan 0.000 0.480 148 W N 2.219 123.586 121.300 0.111 0.000 2.478 148 W HA 0.701 5.384 4.660 0.038 0.000 0.318 148 W C -0.897 175.692 176.519 0.116 0.000 1.062 148 W CA -0.431 57.008 57.345 0.155 0.000 1.210 148 W CB 0.804 30.390 29.460 0.210 0.000 1.325 148 W HN 0.346 nan 8.180 nan 0.000 0.496 149 L N 2.764 124.165 121.223 0.296 0.000 2.301 149 L HA 0.564 4.923 4.340 0.030 0.000 0.264 149 L C -1.076 175.857 176.870 0.105 0.000 1.016 149 L CA -1.287 53.618 54.840 0.108 0.000 0.821 149 L CB 1.272 43.282 42.059 -0.083 0.000 1.346 149 L HN 0.362 nan 8.230 nan 0.000 0.429 150 Y N -0.838 119.335 120.300 -0.211 0.000 2.462 150 Y HA 0.511 5.080 4.550 0.031 0.000 0.346 150 Y C -0.812 174.882 175.900 -0.344 0.000 0.976 150 Y CA -0.645 57.240 58.100 -0.359 0.000 1.044 150 Y CB 1.372 39.575 38.460 -0.429 0.000 1.230 150 Y HN 0.560 nan 8.280 nan 0.000 0.455 151 H N 4.960 123.464 119.070 -0.945 0.000 2.594 151 H HA 0.369 4.942 4.556 0.029 0.000 0.304 151 H C -0.909 174.020 175.328 -0.664 0.000 1.068 151 H CA -0.116 55.550 56.048 -0.636 0.000 1.308 151 H CB 0.426 29.918 29.762 -0.451 0.000 1.409 151 H HN 0.660 nan 8.280 nan 0.000 0.460 156 T N 1.918 116.371 114.554 -0.169 0.000 2.909 156 T HA 0.600 4.968 4.350 0.030 0.000 0.299 156 T C -0.203 174.465 174.700 -0.052 0.000 1.073 156 T CA 0.147 62.194 62.100 -0.088 0.000 0.999 156 T CB 1.962 70.797 68.868 -0.056 0.000 1.098 156 T HN 1.057 nan 8.240 nan 0.000 0.477 157 T N 3.825 118.360 114.554 -0.032 0.000 2.934 157 T HA 0.321 4.689 4.350 0.030 0.000 0.306 157 T C 0.351 175.044 174.700 -0.011 0.000 1.042 157 T CA -0.187 61.914 62.100 0.002 0.000 1.145 157 T CB -0.467 68.404 68.868 0.005 0.000 0.982 157 T HN 0.468 nan 8.240 nan 0.000 0.544 158 I N 4.442 125.018 120.570 0.010 0.000 2.416 158 I HA 0.202 4.390 4.170 0.030 0.000 0.288 158 I C 0.435 176.506 176.117 -0.077 0.000 1.051 158 I CA -0.036 61.212 61.300 -0.087 0.000 1.375 158 I CB 1.228 39.168 38.000 -0.099 0.000 1.407 158 I HN 0.531 nan 8.210 nan 0.000 0.516 159 S N 5.738 121.363 115.700 -0.124 0.000 2.664 159 S HA 0.342 4.831 4.470 0.030 0.000 0.262 159 S C -0.969 173.573 174.600 -0.097 0.000 1.229 159 S CA -0.617 57.539 58.200 -0.073 0.000 1.151 159 S CB 0.587 63.760 63.200 -0.044 0.000 1.054 159 S HN 0.642 nan 8.310 nan 0.000 0.483 160 D N 1.898 122.265 120.400 -0.056 0.000 2.836 160 D HA 0.083 4.741 4.640 0.030 0.000 0.215 160 D C 0.027 176.402 176.300 0.126 0.000 1.255 160 D CA -0.410 53.590 54.000 0.000 0.000 0.822 160 D CB 1.167 41.904 40.800 -0.106 0.000 1.656 160 D HN 0.420 nan 8.370 nan 0.000 0.511 161 N N 2.688 121.446 118.700 0.097 0.000 2.520 161 N HA -0.105 4.653 4.740 0.030 0.000 0.185 161 N C 0.884 176.442 175.510 0.080 0.000 1.068 161 N CA 0.591 53.687 53.050 0.076 0.000 0.911 161 N CB -0.148 38.361 38.487 0.037 0.000 0.961 161 N HN 0.363 nan 8.380 nan 0.000 0.446 162 R N -1.122 119.465 120.500 0.145 0.000 2.317 162 R HA 0.242 4.600 4.340 0.030 0.000 0.208 162 R C -0.433 175.767 176.300 -0.167 0.000 0.914 162 R CA 0.051 56.142 56.100 -0.014 0.000 1.060 162 R CB 0.130 30.385 30.300 -0.074 0.000 1.015 162 R HN 0.137 nan 8.270 nan 0.000 0.498 163 F N 0.122 120.025 119.950 -0.079 0.000 2.495 163 F HA 0.591 5.135 4.527 0.030 0.000 0.327 163 F C -0.062 175.693 175.800 -0.075 0.000 1.103 163 F CA -0.978 56.964 58.000 -0.096 0.000 0.949 163 F CB 2.078 41.038 39.000 -0.067 0.000 1.142 163 F HN -0.183 nan 8.300 nan 0.000 0.457 164 A N 4.181 127.024 122.820 0.038 0.000 2.540 164 A HA 0.579 4.917 4.320 0.030 0.000 0.297 164 A C -1.194 176.382 177.584 -0.014 0.000 1.056 164 A CA -0.736 51.316 52.037 0.025 0.000 0.700 164 A CB 1.569 20.566 19.000 -0.004 0.000 1.280 164 A HN 0.859 nan 8.150 nan 0.000 0.398 165 M N 3.349 122.981 119.600 0.053 0.000 2.200 165 M HA 0.485 4.983 4.480 0.030 0.000 0.355 165 M C -1.142 175.194 176.300 0.059 0.000 1.283 165 M CA -0.054 55.299 55.300 0.088 0.000 1.124 165 M CB 0.051 32.781 32.600 0.217 0.000 1.625 165 M HN 0.666 nan 8.290 nan 0.000 0.463 166 L N 4.008 125.261 121.223 0.050 0.000 2.454 166 L HA 0.423 4.782 4.340 0.030 0.000 0.256 166 L C 1.386 178.295 176.870 0.065 0.000 1.136 166 L CA -0.454 54.408 54.840 0.036 0.000 0.804 166 L CB 0.857 42.924 42.059 0.013 0.000 1.181 166 L HN 0.958 nan 8.230 nan 0.000 0.469 167 A N 0.938 123.785 122.820 0.045 0.000 2.019 167 A HA -0.160 4.179 4.320 0.030 0.000 0.219 167 A C 1.450 179.067 177.584 0.055 0.000 1.164 167 A CA 1.650 53.715 52.037 0.046 0.000 0.644 167 A CB -0.813 18.205 19.000 0.030 0.000 0.805 167 A HN 0.901 nan 8.150 nan 0.000 0.449 168 N N -0.943 117.794 118.700 0.061 0.000 2.362 168 N HA 0.018 4.776 4.740 0.030 0.000 0.204 168 N C 0.076 175.654 175.510 0.113 0.000 1.166 168 N CA 0.609 53.702 53.050 0.072 0.000 0.831 168 N CB -1.080 37.445 38.487 0.063 0.000 1.008 168 N HN 0.619 nan 8.380 nan 0.000 0.472 169 N N -2.135 116.652 118.700 0.144 0.000 2.936 169 N HA -0.206 4.552 4.740 0.030 0.000 0.236 169 N C -0.904 174.872 175.510 0.443 0.000 0.930 169 N CA 0.742 53.934 53.050 0.236 0.000 0.966 169 N CB -1.017 37.563 38.487 0.156 0.000 1.090 169 N HN 0.316 nan 8.380 nan 0.000 0.592 170 N N 0.861 119.746 118.700 0.309 0.000 2.381 170 N HA 0.383 5.141 4.740 0.030 0.000 0.254 170 N C -0.415 175.091 175.510 -0.006 0.000 1.264 170 N CA -0.178 53.040 53.050 0.280 0.000 0.942 170 N CB 0.559 39.112 38.487 0.110 0.000 1.190 170 N HN 0.166 nan 8.380 nan 0.000 0.495 171 L N 0.768 121.662 121.223 -0.548 0.000 2.287 171 L HA 0.283 4.641 4.340 0.030 0.000 0.287 171 L C -0.088 176.458 176.870 -0.540 0.000 1.022 171 L CA -0.341 53.997 54.840 -0.837 0.000 0.814 171 L CB 0.894 41.938 42.059 -1.693 0.000 1.217 171 L HN 0.438 nan 8.230 nan 0.000 0.420 172 Q N 5.221 124.799 119.800 -0.369 0.000 2.267 172 Q HA 0.515 4.873 4.340 0.030 0.000 0.255 172 Q C -1.375 174.336 176.000 -0.482 0.000 0.923 172 Q CA -0.325 55.264 55.803 -0.357 0.000 0.925 172 Q CB 0.940 29.541 28.738 -0.228 0.000 1.195 172 Q HN 0.752 nan 8.270 nan 0.000 0.417 173 I N 5.747 125.957 120.570 -0.600 0.000 2.448 173 I HA 0.242 4.430 4.170 0.030 0.000 0.281 173 I C -0.567 175.207 176.117 -0.572 0.000 1.027 173 I CA -0.602 60.203 61.300 -0.825 0.000 1.111 173 I CB 1.210 38.630 38.000 -0.967 0.000 1.236 173 I HN 0.531 nan 8.210 nan 0.000 0.452 174 L N 5.960 126.907 121.223 -0.460 0.000 2.416 174 L HA 0.180 4.538 4.340 0.030 0.000 0.272 174 L C 1.245 177.965 176.870 -0.250 0.000 1.161 174 L CA 0.012 54.680 54.840 -0.287 0.000 0.845 174 L CB 0.149 42.090 42.059 -0.198 0.000 1.119 174 L HN 0.784 nan 8.230 nan 0.000 0.464 175 N N 3.018 121.608 118.700 -0.183 0.000 2.667 175 N HA -0.225 4.533 4.740 0.030 0.000 0.263 175 N C -0.166 175.261 175.510 -0.138 0.000 1.038 175 N CA -0.160 52.813 53.050 -0.128 0.000 0.749 175 N CB -0.275 38.158 38.487 -0.090 0.000 0.892 175 N HN 0.545 nan 8.380 nan 0.000 0.546 176 I N 1.200 121.666 120.570 -0.173 0.000 2.710 176 I HA -0.059 4.129 4.170 0.030 0.000 0.286 176 I C 0.625 176.707 176.117 -0.059 0.000 1.181 176 I CA 0.186 61.386 61.300 -0.165 0.000 1.430 176 I CB 0.292 38.160 38.000 -0.219 0.000 1.367 176 I HN 0.397 nan 8.210 nan 0.000 0.577 177 N N 4.873 123.562 118.700 -0.019 0.000 2.471 177 N HA 0.237 4.995 4.740 0.030 0.000 0.288 177 N C 0.333 175.878 175.510 0.058 0.000 1.220 177 N CA -0.653 52.410 53.050 0.022 0.000 0.893 177 N CB 1.678 40.183 38.487 0.029 0.000 1.256 177 N HN 0.459 nan 8.380 nan 0.000 0.534 178 K N -0.009 120.427 120.400 0.060 0.000 2.147 178 K HA -0.043 4.295 4.320 0.030 0.000 0.205 178 K C 1.355 178.014 176.600 0.099 0.000 1.049 178 K CA 1.694 58.028 56.287 0.079 0.000 0.936 178 K CB -0.411 32.126 32.500 0.062 0.000 0.722 178 K HN 0.581 nan 8.250 nan 0.000 0.446 179 S N -0.155 115.596 115.700 0.085 0.000 2.474 179 S HA -0.094 4.394 4.470 0.030 0.000 0.235 179 S C 1.078 175.749 174.600 0.117 0.000 0.997 179 S CA 1.120 59.373 58.200 0.088 0.000 0.949 179 S CB -0.201 63.033 63.200 0.057 0.000 0.766 179 S HN 0.270 nan 8.310 nan 0.000 0.517 180 D N 1.437 121.931 120.400 0.157 0.000 2.323 180 D HA 0.070 4.729 4.640 0.030 0.000 0.209 180 D C 0.778 177.312 176.300 0.390 0.000 0.973 180 D CA 0.289 54.443 54.000 0.257 0.000 0.874 180 D CB -0.273 40.680 40.800 0.254 0.000 0.930 180 D HN 0.731 nan 8.370 nan 0.000 0.521 181 E N 0.309 120.694 120.200 0.309 0.000 2.437 181 E HA 0.268 4.636 4.350 0.030 0.000 0.263 181 E C 0.469 177.326 176.600 0.430 0.000 1.030 181 E CA 0.215 56.824 56.400 0.347 0.000 0.934 181 E CB 0.441 30.273 29.700 0.221 0.000 0.943 181 E HN 0.163 nan 8.360 nan 0.000 0.444 182 G N 2.563 111.618 108.800 0.425 0.000 2.339 182 G HA2 0.063 4.042 3.960 0.030 0.000 0.275 182 G HA3 0.063 4.042 3.960 0.030 0.000 0.275 182 G C -1.219 173.824 174.900 0.238 0.000 1.323 182 G CA -0.602 44.660 45.100 0.271 0.000 0.927 182 G HN 0.540 nan 8.290 nan 0.000 0.486 183 I N 0.852 121.387 120.570 -0.059 0.000 2.336 183 I HA 0.477 4.666 4.170 0.030 0.000 0.292 183 I C -0.970 175.195 176.117 0.081 0.000 0.991 183 I CA -0.599 60.730 61.300 0.049 0.000 1.227 183 I CB 1.333 39.231 38.000 -0.171 0.000 1.366 183 I HN 0.370 nan 8.210 nan 0.000 0.466 184 Y N 4.904 125.412 120.300 0.346 0.000 2.377 184 Y HA 0.490 5.057 4.550 0.029 0.000 0.339 184 Y C 0.183 176.332 175.900 0.415 0.000 1.011 184 Y CA -0.737 57.640 58.100 0.461 0.000 1.093 184 Y CB 1.643 40.459 38.460 0.593 0.000 1.201 184 Y HN 0.464 nan 8.280 nan 0.000 0.455 185 R N 2.536 123.275 120.500 0.398 0.000 2.294 185 R HA 0.554 4.912 4.340 0.030 0.000 0.319 185 R C -1.335 174.952 176.300 -0.021 0.000 0.984 185 R CA -0.449 55.755 56.100 0.173 0.000 0.861 185 R CB 0.685 30.956 30.300 -0.049 0.000 1.104 185 R HN 0.852 nan 8.270 nan 0.000 0.451 186 c N 4.826 123.276 118.600 -0.251 0.000 2.246 186 c HA 0.338 4.927 4.570 0.030 0.000 0.329 186 c C -0.112 173.903 174.090 -0.125 0.000 1.221 186 c CA -0.312 55.620 56.329 -0.663 0.000 1.697 186 c CB -0.115 41.944 42.510 -0.752 0.000 2.312 186 c HN 0.912 nan 8.230 nan 0.000 0.509 187 E N 3.855 123.983 120.200 -0.120 0.000 2.158 187 E HA 0.587 4.955 4.350 0.030 0.000 0.271 187 E C -0.067 176.575 176.600 0.069 0.000 0.911 187 E CA -0.297 56.154 56.400 0.085 0.000 0.767 187 E CB 1.493 31.206 29.700 0.022 0.000 1.120 187 E HN 0.912 nan 8.360 nan 0.000 0.405 188 G N 3.937 112.833 108.800 0.160 0.000 2.415 188 G HA2 0.540 4.518 3.960 0.030 0.000 0.327 188 G HA3 0.540 4.518 3.960 0.030 0.000 0.327 188 G C -0.806 174.115 174.900 0.036 0.000 1.182 188 G CA -0.594 44.513 45.100 0.013 0.000 0.924 188 G HN 0.480 nan 8.290 nan 0.000 0.470 189 R N 0.829 121.330 120.500 0.001 0.000 2.673 189 R HA 0.528 4.886 4.340 0.030 0.000 0.281 189 R C -1.456 174.835 176.300 -0.016 0.000 0.991 189 R CA -0.846 55.258 56.100 0.007 0.000 0.896 189 R CB 2.974 33.281 30.300 0.012 0.000 1.201 189 R HN 0.319 nan 8.270 nan 0.000 0.457 190 V N 2.385 122.285 119.914 -0.023 0.000 2.304 190 V HA 0.105 4.244 4.120 0.030 0.000 0.278 190 V C 1.039 177.107 176.094 -0.044 0.000 1.018 190 V CA -0.326 61.949 62.300 -0.042 0.000 0.814 190 V CB 1.140 32.923 31.823 -0.067 0.000 1.021 190 V HN 0.904 nan 8.190 nan 0.000 0.440 191 E N 4.235 124.415 120.200 -0.033 0.000 2.150 191 E HA -0.168 4.200 4.350 0.030 0.000 0.193 191 E C 2.107 178.683 176.600 -0.039 0.000 0.985 191 E CA 1.431 57.815 56.400 -0.027 0.000 0.814 191 E CB 0.186 29.876 29.700 -0.017 0.000 0.752 191 E HN 0.862 nan 8.360 nan 0.000 0.466 192 A N 0.879 123.667 122.820 -0.053 0.000 2.019 192 A HA -0.131 4.208 4.320 0.030 0.000 0.219 192 A C 1.957 179.490 177.584 -0.085 0.000 1.164 192 A CA 1.197 53.197 52.037 -0.062 0.000 0.644 192 A CB -0.193 18.765 19.000 -0.069 0.000 0.805 192 A HN 0.164 nan 8.150 nan 0.000 0.449 193 R N -2.146 118.290 120.500 -0.108 0.000 2.404 193 R HA 0.244 4.602 4.340 0.030 0.000 0.237 193 R C 1.146 177.404 176.300 -0.071 0.000 0.907 193 R CA 0.476 56.501 56.100 -0.125 0.000 1.063 193 R CB 0.232 30.394 30.300 -0.230 0.000 1.134 193 R HN 0.608 nan 8.270 nan 0.000 0.529 194 G N 2.336 111.108 108.800 -0.048 0.000 2.203 194 G HA2 -0.341 3.637 3.960 0.030 0.000 0.263 194 G HA3 -0.341 3.637 3.960 0.030 0.000 0.263 194 G C -0.106 174.787 174.900 -0.011 0.000 1.012 194 G CA 0.467 45.553 45.100 -0.022 0.000 0.749 194 G HN 0.447 nan 8.290 nan 0.000 0.512 195 E N -0.453 119.733 120.200 -0.023 0.000 2.338 195 E HA 0.614 4.982 4.350 0.030 0.000 0.272 195 E C -0.005 176.609 176.600 0.024 0.000 1.029 195 E CA -0.534 55.865 56.400 -0.001 0.000 0.872 195 E CB 0.614 30.302 29.700 -0.020 0.000 1.015 195 E HN 0.484 nan 8.360 nan 0.000 0.417 196 I N 3.136 123.738 120.570 0.054 0.000 2.752 196 I HA 0.379 4.567 4.170 0.030 0.000 0.295 196 I C -1.749 174.448 176.117 0.134 0.000 1.219 196 I CA -0.486 60.869 61.300 0.093 0.000 1.030 196 I CB 2.084 40.142 38.000 0.096 0.000 1.259 196 I HN 0.541 nan 8.210 nan 0.000 0.423 197 D N 4.926 125.451 120.400 0.208 0.000 2.639 197 D HA 0.627 5.286 4.640 0.030 0.000 0.271 197 D C -1.757 174.776 176.300 0.389 0.000 1.254 197 D CA 0.035 54.173 54.000 0.229 0.000 0.810 197 D CB 2.289 43.264 40.800 0.291 0.000 1.351 197 D HN 0.385 nan 8.370 nan 0.000 0.427 198 F N -0.910 119.068 119.950 0.046 0.000 2.713 198 F HA 0.747 5.296 4.527 0.038 0.000 0.311 198 F C -1.621 173.833 175.800 -0.577 0.000 1.141 198 F CA -0.933 56.982 58.000 -0.140 0.000 0.939 198 F CB 1.154 40.125 39.000 -0.048 0.000 1.325 198 F HN 0.049 nan 8.300 nan 0.000 0.453 199 R N 1.499 121.809 120.500 -0.316 0.000 2.628 199 R HA 0.372 4.730 4.340 0.030 0.000 0.288 199 R C -1.788 174.570 176.300 0.097 0.000 0.980 199 R CA -0.850 55.084 56.100 -0.277 0.000 0.891 199 R CB 1.970 31.953 30.300 -0.528 0.000 1.188 199 R HN 0.722 nan 8.270 nan 0.000 0.450 200 D N 2.644 123.145 120.400 0.168 0.000 2.210 200 D HA 0.430 5.088 4.640 0.030 0.000 0.249 200 D C 0.018 176.411 176.300 0.155 0.000 1.078 200 D CA -0.084 54.032 54.000 0.195 0.000 0.875 200 D CB 1.561 42.441 40.800 0.134 0.000 1.175 200 D HN 0.320 nan 8.370 nan 0.000 0.440 201 I N 3.136 123.857 120.570 0.251 0.000 2.447 201 I HA 0.189 4.377 4.170 0.030 0.000 0.287 201 I C -0.338 175.957 176.117 0.296 0.000 1.023 201 I CA -0.879 60.581 61.300 0.266 0.000 1.083 201 I CB 1.940 40.162 38.000 0.370 0.000 1.245 201 I HN 0.058 nan 8.210 nan 0.000 0.434 202 I N 7.134 127.824 120.570 0.201 0.000 2.396 202 I HA 0.154 4.342 4.170 0.030 0.000 0.289 202 I C 0.183 176.441 176.117 0.235 0.000 1.056 202 I CA -0.328 61.090 61.300 0.197 0.000 1.365 202 I CB 0.830 38.894 38.000 0.108 0.000 1.407 202 I HN 0.139 nan 8.210 nan 0.000 0.509 203 V N 8.373 128.488 119.914 0.336 0.000 2.350 203 V HA 0.398 4.537 4.120 0.030 0.000 0.276 203 V C 0.390 176.652 176.094 0.281 0.000 1.028 203 V CA -0.493 62.004 62.300 0.329 0.000 0.860 203 V CB 1.528 33.548 31.823 0.329 0.000 0.990 203 V HN 0.427 nan 8.190 nan 0.000 0.453 204 I N 5.357 126.044 120.570 0.194 0.000 2.377 204 I HA 0.430 4.618 4.170 0.030 0.000 0.293 204 I C -0.487 175.731 176.117 0.168 0.000 0.987 204 I CA -0.708 60.677 61.300 0.142 0.000 1.185 204 I CB 2.003 40.038 38.000 0.058 0.000 1.341 204 I HN 0.257 nan 8.210 nan 0.000 0.455 205 V N 6.165 126.175 119.914 0.159 0.000 2.334 205 V HA 0.274 4.412 4.120 0.030 0.000 0.281 205 V C -0.094 176.055 176.094 0.093 0.000 1.016 205 V CA -0.853 61.534 62.300 0.146 0.000 0.832 205 V CB 1.182 33.087 31.823 0.136 0.000 0.999 205 V HN 0.614 nan 8.190 nan 0.000 0.439 206 N N 3.650 122.395 118.700 0.075 0.000 2.408 206 N HA 0.289 5.047 4.740 0.030 0.000 0.257 206 N C -0.081 175.456 175.510 0.043 0.000 1.064 206 N CA 0.060 53.138 53.050 0.047 0.000 0.952 206 N CB 2.125 40.630 38.487 0.029 0.000 1.093 206 N HN 0.523 nan 8.380 nan 0.000 0.490 207 V N 0.000 119.937 119.914 0.038 0.000 2.409 207 V HA 0.000 4.138 4.120 0.030 0.000 0.244 207 V CA 0.000 62.319 62.300 0.031 0.000 1.235 207 V CB 0.000 31.842 31.823 0.031 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556