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 3l43_1_D DATA FIRST_RESID 33 DATA SEQUENCE QIAVVGGQSA GKSSVLENFV GRDFLPRXXX XXTRRPLVLQ LITSKAEYAE DATA SEQUENCE FLHCKGKKFT DFDEVRLEIE AETDXXXXXX XXISSIPINL RVYSPHVLNL DATA SEQUENCE TLIDLPGITK VPVGDQPPDI EYQIREMIMQ FITRENCLIL AVTPANTDLA DATA SEQUENCE NSDALKLAKE VDPQGLRTIG VITKLDLMDE GTDARDVLEN KLLPLRRGYV DATA SEQUENCE GVVNRSQKDI DGKKDIKAAM LAERKFFLSH PAYRHIADRM GTPHLQKVLN DATA SEQUENCE QQ 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 33 Q HA 0.000 nan 4.340 nan 0.000 0.214 33 Q C 0.000 176.003 176.000 0.006 0.000 1.003 33 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 33 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 34 I N 1.205 121.764 120.570 -0.018 0.000 2.411 34 I HA 0.612 4.803 4.170 0.035 0.000 0.284 34 I C -0.697 175.371 176.117 -0.082 0.000 1.012 34 I CA -0.442 60.831 61.300 -0.044 0.000 1.119 34 I CB 1.818 39.788 38.000 -0.050 0.000 1.261 34 I HN 0.577 nan 8.210 nan 0.000 0.448 35 A N 6.569 129.343 122.820 -0.075 0.000 2.260 35 A HA 0.667 5.008 4.320 0.035 0.000 0.308 35 A C -0.287 177.225 177.584 -0.121 0.000 1.254 35 A CA -0.492 51.475 52.037 -0.117 0.000 0.874 35 A CB 0.588 19.547 19.000 -0.069 0.000 1.153 35 A HN 0.467 nan 8.150 nan 0.000 0.527 36 V N 4.385 124.205 119.914 -0.156 0.000 2.372 36 V HA 0.275 4.417 4.120 0.035 0.000 0.261 36 V C -0.003 176.019 176.094 -0.120 0.000 1.055 36 V CA -0.223 61.991 62.300 -0.144 0.000 0.930 36 V CB 0.446 32.164 31.823 -0.174 0.000 1.031 36 V HN 0.571 nan 8.190 nan 0.000 0.479 37 V N 4.199 124.060 119.914 -0.088 0.000 2.513 37 V HA 1.028 5.170 4.120 0.035 0.000 0.299 37 V C 0.610 176.671 176.094 -0.054 0.000 1.035 37 V CA 0.127 62.387 62.300 -0.067 0.000 0.889 37 V CB 1.341 33.136 31.823 -0.047 0.000 0.988 37 V HN 1.027 nan 8.190 nan 0.000 0.440 38 G N 2.086 110.856 108.800 -0.050 0.000 2.430 38 G HA2 0.595 4.576 3.960 0.035 0.000 0.300 38 G HA3 0.595 4.576 3.960 0.035 0.000 0.300 38 G C -0.437 174.438 174.900 -0.041 0.000 1.330 38 G CA -0.082 44.994 45.100 -0.040 0.000 0.813 38 G HN 0.993 nan 8.290 nan 0.000 0.487 39 G N -1.214 107.565 108.800 -0.036 0.000 2.562 39 G HA2 0.499 4.480 3.960 0.035 0.000 0.275 39 G HA3 0.499 4.480 3.960 0.035 0.000 0.275 39 G C 0.110 174.985 174.900 -0.043 0.000 1.196 39 G CA -0.200 44.876 45.100 -0.039 0.000 0.908 39 G HN 0.663 nan 8.290 nan 0.000 0.524 40 Q N -0.578 119.196 119.800 -0.044 0.000 2.361 40 Q HA 0.215 4.577 4.340 0.035 0.000 0.276 40 Q C 0.670 176.646 176.000 -0.040 0.000 1.022 40 Q CA 0.897 56.673 55.803 -0.044 0.000 0.898 40 Q CB 0.224 28.936 28.738 -0.043 0.000 1.246 40 Q HN 0.621 nan 8.270 nan 0.000 0.410 41 S N 0.932 116.606 115.700 -0.043 0.000 3.380 41 S HA -0.306 4.185 4.470 0.035 0.000 0.300 41 S C 0.712 175.289 174.600 -0.039 0.000 1.255 41 S CA 0.591 58.767 58.200 -0.041 0.000 0.963 41 S CB -1.509 61.670 63.200 -0.034 0.000 1.106 41 S HN 0.829 nan 8.310 nan 0.000 0.629 42 A N 0.572 123.368 122.820 -0.040 0.000 2.015 42 A HA 0.428 4.770 4.320 0.035 0.000 0.219 42 A C 1.940 179.501 177.584 -0.038 0.000 1.163 42 A CA 1.436 53.452 52.037 -0.035 0.000 0.646 42 A CB -0.608 18.371 19.000 -0.035 0.000 0.806 42 A HN 2.147 nan 8.150 nan 0.000 0.448 43 G N -1.292 107.480 108.800 -0.047 0.000 2.155 43 G HA2 -0.158 3.823 3.960 0.035 0.000 0.135 43 G HA3 -0.158 3.823 3.960 0.035 0.000 0.135 43 G C 0.624 175.487 174.900 -0.061 0.000 1.023 43 G CA 0.457 45.527 45.100 -0.050 0.000 0.688 43 G HN 0.457 nan 8.290 nan 0.000 0.499 44 K N 0.355 120.710 120.400 -0.074 0.000 2.001 44 K HA 0.035 4.376 4.320 0.035 0.000 0.208 44 K C 2.574 179.105 176.600 -0.115 0.000 1.048 44 K CA 1.564 57.793 56.287 -0.097 0.000 0.932 44 K CB -0.245 32.195 32.500 -0.100 0.000 0.715 44 K HN 0.229 nan 8.250 nan 0.000 0.437 45 S N 1.005 116.638 115.700 -0.112 0.000 2.399 45 S HA -0.099 4.392 4.470 0.035 0.000 0.231 45 S C 2.044 176.574 174.600 -0.117 0.000 1.022 45 S CA 1.158 59.278 58.200 -0.134 0.000 0.983 45 S CB -0.161 62.950 63.200 -0.149 0.000 0.803 45 S HN 0.209 nan 8.310 nan 0.000 0.480 46 S N 1.064 116.714 115.700 -0.084 0.000 2.383 46 S HA -0.072 4.419 4.470 0.035 0.000 0.229 46 S C 1.966 176.557 174.600 -0.014 0.000 1.030 46 S CA 0.922 59.094 58.200 -0.047 0.000 1.002 46 S CB -0.339 62.838 63.200 -0.038 0.000 0.829 46 S HN 0.341 nan 8.310 nan 0.000 0.467 47 V N 2.280 122.166 119.914 -0.046 0.000 2.343 47 V HA -0.151 3.990 4.120 0.035 0.000 0.247 47 V C 2.178 178.231 176.094 -0.068 0.000 1.051 47 V CA 1.435 63.702 62.300 -0.055 0.000 1.036 47 V CB -0.685 31.035 31.823 -0.170 0.000 0.654 47 V HN 0.457 nan 8.190 nan 0.000 0.451 48 L N -0.379 120.781 121.223 -0.106 0.000 2.046 48 L HA -0.200 4.161 4.340 0.035 0.000 0.208 48 L C 2.545 179.568 176.870 0.256 0.000 1.077 48 L CA 1.832 56.677 54.840 0.009 0.000 0.747 48 L CB -0.787 41.286 42.059 0.023 0.000 0.896 48 L HN 0.436 nan 8.230 nan 0.000 0.432 49 E N 0.009 120.334 120.200 0.208 0.000 2.150 49 E HA -0.162 4.209 4.350 0.035 0.000 0.193 49 E C 1.879 178.590 176.600 0.186 0.000 0.985 49 E CA 0.790 57.357 56.400 0.278 0.000 0.814 49 E CB -0.005 29.762 29.700 0.112 0.000 0.752 49 E HN 0.484 nan 8.360 nan 0.000 0.466 50 N N 0.223 119.027 118.700 0.173 0.000 2.270 50 N HA -0.081 4.680 4.740 0.035 0.000 0.181 50 N C 1.516 177.150 175.510 0.206 0.000 1.016 50 N CA 0.839 53.987 53.050 0.164 0.000 0.870 50 N CB -0.243 38.344 38.487 0.168 0.000 0.979 50 N HN 0.148 nan 8.380 nan 0.000 0.431 51 F N 0.689 120.642 119.950 0.006 0.000 2.113 51 F HA -0.114 4.433 4.527 0.033 0.000 0.297 51 F C 2.302 178.077 175.800 -0.041 0.000 1.103 51 F CA 0.570 58.561 58.000 -0.015 0.000 1.248 51 F CB -0.046 38.946 39.000 -0.013 0.000 0.999 51 F HN -0.170 nan 8.300 nan 0.000 0.475 52 V N -0.648 119.343 119.914 0.129 0.000 2.358 52 V HA -0.083 4.058 4.120 0.035 0.000 0.246 52 V C 1.963 177.991 176.094 -0.111 0.000 1.047 52 V CA 1.739 63.992 62.300 -0.078 0.000 1.035 52 V CB -1.018 30.634 31.823 -0.285 0.000 0.658 52 V HN 0.629 nan 8.190 nan 0.000 0.452 53 G N 0.033 108.797 108.800 -0.060 0.000 2.157 53 G HA2 -0.185 3.796 3.960 0.035 0.000 0.239 53 G HA3 -0.185 3.796 3.960 0.035 0.000 0.239 53 G C 0.102 174.922 174.900 -0.133 0.000 0.982 53 G CA -0.013 45.038 45.100 -0.081 0.000 0.650 53 G HN 0.430 nan 8.290 nan 0.000 0.527 54 R N 0.547 120.938 120.500 -0.181 0.000 2.673 54 R HA 0.449 4.810 4.340 0.035 0.000 0.281 54 R C -0.946 175.376 176.300 0.037 0.000 0.991 54 R CA -0.335 55.642 56.100 -0.205 0.000 0.896 54 R CB 1.161 31.057 30.300 -0.674 0.000 1.201 54 R HN 0.503 nan 8.270 nan 0.000 0.457 55 D N 0.674 121.126 120.400 0.087 0.000 2.343 55 D HA 0.244 4.906 4.640 0.035 0.000 0.255 55 D C 0.412 176.886 176.300 0.289 0.000 1.187 55 D CA -0.377 53.713 54.000 0.150 0.000 0.875 55 D CB 0.177 41.023 40.800 0.076 0.000 1.136 55 D HN 0.605 nan 8.370 nan 0.000 0.469 56 F N -0.158 119.832 119.950 0.067 0.000 3.087 56 F HA 0.307 4.855 4.527 0.035 0.000 0.371 56 F C -1.317 174.549 175.800 0.110 0.000 1.144 56 F CA -0.861 57.233 58.000 0.156 0.000 1.030 56 F CB 0.099 39.280 39.000 0.302 0.000 1.366 56 F HN 0.177 nan 8.300 nan 0.000 0.522 57 L N 4.474 125.396 121.223 -0.501 0.000 2.307 57 L HA 0.593 4.954 4.340 0.035 0.000 0.284 57 L C -2.246 174.513 176.870 -0.185 0.000 1.023 57 L CA -2.057 52.512 54.840 -0.451 0.000 0.810 57 L CB 1.547 43.250 42.059 -0.593 0.000 1.231 57 L HN -0.159 nan 8.230 nan 0.000 0.423 58 P HA 0.306 nan 4.420 nan 0.000 0.275 58 P C -0.941 176.318 177.300 -0.069 0.000 1.228 58 P CA -0.294 62.769 63.100 -0.062 0.000 0.786 58 P CB 1.326 33.003 31.700 -0.039 0.000 0.927 66 R N 1.506 121.981 120.500 -0.042 0.000 2.119 66 R HA 0.368 4.729 4.340 0.035 0.000 0.202 66 R C 0.501 176.786 176.300 -0.025 0.000 1.114 66 R CA 0.015 56.096 56.100 -0.031 0.000 1.089 66 R CB 0.530 30.813 30.300 -0.029 0.000 1.000 66 R HN 0.440 nan 8.270 nan 0.000 0.487 67 R N 0.907 121.392 120.500 -0.026 0.000 2.720 67 R HA 0.417 4.778 4.340 0.035 0.000 0.272 67 R C -2.531 173.752 176.300 -0.029 0.000 0.991 67 R CA -2.375 53.716 56.100 -0.016 0.000 1.010 67 R CB 1.626 31.917 30.300 -0.015 0.000 1.141 67 R HN 0.134 nan 8.270 nan 0.000 0.494 68 P HA 0.114 nan 4.420 nan 0.000 0.274 68 P C -1.327 175.938 177.300 -0.059 0.000 1.237 68 P CA -0.413 62.637 63.100 -0.084 0.000 0.793 68 P CB 0.609 32.238 31.700 -0.118 0.000 0.977 69 L N 2.635 123.804 121.223 -0.090 0.000 2.349 69 L HA 0.396 4.758 4.340 0.035 0.000 0.278 69 L C -1.087 175.749 176.870 -0.057 0.000 0.996 69 L CA -0.588 54.231 54.840 -0.035 0.000 0.825 69 L CB 1.689 43.739 42.059 -0.015 0.000 1.243 69 L HN 0.010 nan 8.230 nan 0.000 0.412 70 V N 6.526 126.434 119.914 -0.010 0.000 2.288 70 V HA 0.279 4.420 4.120 0.035 0.000 0.266 70 V C -0.139 175.949 176.094 -0.010 0.000 1.048 70 V CA -0.381 61.911 62.300 -0.014 0.000 0.842 70 V CB 0.909 32.751 31.823 0.032 0.000 1.064 70 V HN 0.618 nan 8.190 nan 0.000 0.472 71 L N 5.032 126.239 121.223 -0.027 0.000 2.259 71 L HA 0.438 4.800 4.340 0.035 0.000 0.288 71 L C 0.087 176.919 176.870 -0.062 0.000 1.051 71 L CA 0.495 55.316 54.840 -0.031 0.000 0.824 71 L CB 1.038 43.108 42.059 0.018 0.000 1.206 71 L HN 0.695 nan 8.230 nan 0.000 0.429 72 Q N 5.084 124.825 119.800 -0.098 0.000 2.303 72 Q HA 0.449 4.811 4.340 0.035 0.000 0.257 72 Q C -1.459 174.425 176.000 -0.192 0.000 0.941 72 Q CA -0.561 55.168 55.803 -0.122 0.000 0.931 72 Q CB 1.022 29.687 28.738 -0.121 0.000 1.215 72 Q HN 0.704 nan 8.270 nan 0.000 0.437 73 L N 5.432 126.563 121.223 -0.152 0.000 2.289 73 L HA 0.507 4.869 4.340 0.035 0.000 0.285 73 L C -0.609 176.130 176.870 -0.219 0.000 1.049 73 L CA -0.686 54.047 54.840 -0.178 0.000 0.804 73 L CB 1.201 43.220 42.059 -0.067 0.000 1.195 73 L HN 0.622 nan 8.230 nan 0.000 0.428 74 I N 1.732 122.109 120.570 -0.321 0.000 2.439 74 I HA 0.180 4.372 4.170 0.035 0.000 0.285 74 I C 0.053 176.078 176.117 -0.154 0.000 1.021 74 I CA -0.205 60.928 61.300 -0.278 0.000 1.091 74 I CB 2.061 39.771 38.000 -0.484 0.000 1.242 74 I HN 0.494 nan 8.210 nan 0.000 0.439 75 T N 3.912 118.416 114.554 -0.083 0.000 2.829 75 T HA 0.241 4.613 4.350 0.035 0.000 0.293 75 T C 0.094 174.791 174.700 -0.005 0.000 0.970 75 T CA 0.112 62.179 62.100 -0.054 0.000 1.168 75 T CB 0.334 69.174 68.868 -0.047 0.000 0.911 75 T HN 0.561 nan 8.240 nan 0.000 0.535 76 S N 1.457 117.158 115.700 0.002 0.000 2.556 76 S HA 0.377 4.868 4.470 0.035 0.000 0.271 76 S C 0.903 175.510 174.600 0.012 0.000 1.135 76 S CA -0.978 57.256 58.200 0.056 0.000 0.858 76 S CB 1.463 64.760 63.200 0.162 0.000 1.114 76 S HN 0.651 nan 8.310 nan 0.000 0.468 77 K N 1.161 121.577 120.400 0.027 0.000 2.025 77 K HA 0.103 4.444 4.320 0.035 0.000 0.207 77 K C 0.967 177.582 176.600 0.024 0.000 1.049 77 K CA 1.124 57.416 56.287 0.008 0.000 0.933 77 K CB -0.334 32.175 32.500 0.014 0.000 0.714 77 K HN 0.676 nan 8.250 nan 0.000 0.438 78 A N 1.988 124.854 122.820 0.078 0.000 2.388 78 A HA 0.081 4.422 4.320 0.035 0.000 0.257 78 A C -0.495 177.201 177.584 0.187 0.000 1.095 78 A CA -0.179 51.938 52.037 0.133 0.000 0.791 78 A CB 0.383 19.482 19.000 0.164 0.000 1.029 78 A HN 0.250 nan 8.150 nan 0.000 0.489 79 E N 1.106 121.425 120.200 0.198 0.000 2.114 79 E HA 0.557 4.928 4.350 0.035 0.000 0.266 79 E C -1.507 175.296 176.600 0.337 0.000 0.896 79 E CA -0.379 56.147 56.400 0.209 0.000 0.750 79 E CB 0.663 30.462 29.700 0.166 0.000 1.121 79 E HN 0.657 nan 8.360 nan 0.000 0.413 80 Y N 1.184 121.580 120.300 0.160 0.000 2.689 80 Y HA 0.751 5.323 4.550 0.036 0.000 0.333 80 Y C -1.790 174.184 175.900 0.122 0.000 1.208 80 Y CA -1.285 56.870 58.100 0.091 0.000 1.055 80 Y CB 0.748 39.223 38.460 0.024 0.000 1.304 80 Y HN 0.352 nan 8.280 nan 0.000 0.455 81 A N 1.179 124.032 122.820 0.056 0.000 2.365 81 A HA 0.763 5.104 4.320 0.035 0.000 0.318 81 A C -1.304 176.348 177.584 0.113 0.000 1.091 81 A CA -0.766 51.215 52.037 -0.093 0.000 0.763 81 A CB 1.662 20.424 19.000 -0.396 0.000 1.248 81 A HN 0.748 nan 8.150 nan 0.000 0.442 82 E N 0.730 120.927 120.200 -0.006 0.000 2.248 82 E HA 0.515 4.886 4.350 0.035 0.000 0.267 82 E C -1.782 174.744 176.600 -0.124 0.000 0.877 82 E CA -0.253 56.221 56.400 0.123 0.000 0.759 82 E CB 1.982 31.857 29.700 0.292 0.000 1.182 82 E HN 0.556 nan 8.360 nan 0.000 0.418 83 F N 2.352 122.348 119.950 0.076 0.000 2.450 83 F HA 0.266 4.815 4.527 0.036 0.000 0.332 83 F C 1.373 177.170 175.800 -0.004 0.000 1.093 83 F CA -0.550 57.439 58.000 -0.018 0.000 1.003 83 F CB 1.137 39.995 39.000 -0.236 0.000 1.151 83 F HN 0.401 nan 8.300 nan 0.000 0.474 84 L N 2.509 123.897 121.223 0.275 0.000 2.093 84 L HA -0.208 4.153 4.340 0.035 0.000 0.208 84 L C 2.751 179.734 176.870 0.188 0.000 1.085 84 L CA 1.064 56.027 54.840 0.204 0.000 0.755 84 L CB -0.456 41.720 42.059 0.196 0.000 0.904 84 L HN 0.755 nan 8.230 nan 0.000 0.435 85 H N -1.797 117.371 119.070 0.163 0.000 2.462 85 H HA -0.057 4.520 4.556 0.035 0.000 0.292 85 H C 1.143 176.538 175.328 0.111 0.000 1.049 85 H CA 0.715 56.825 56.048 0.104 0.000 1.334 85 H CB -0.666 29.130 29.762 0.057 0.000 1.404 85 H HN 0.311 nan 8.280 nan 0.000 0.544 86 C N 3.072 122.190 119.300 -0.304 0.000 2.339 86 C HA 0.428 4.909 4.460 0.035 0.000 0.361 86 C C 1.114 176.129 174.990 0.042 0.000 1.378 86 C CA -0.238 58.718 59.018 -0.103 0.000 1.763 86 C CB -1.525 26.177 27.740 -0.063 0.000 2.632 86 C HN 0.615 nan 8.230 nan 0.000 0.576 87 K N 0.623 121.054 120.400 0.052 0.000 2.366 87 K HA 0.425 4.767 4.320 0.035 0.000 0.279 87 K C 1.237 177.867 176.600 0.051 0.000 1.098 87 K CA 0.872 57.201 56.287 0.070 0.000 1.087 87 K CB -0.745 31.795 32.500 0.067 0.000 0.901 87 K HN 1.192 nan 8.250 nan 0.000 0.463 88 G N 1.056 109.891 108.800 0.058 0.000 2.909 88 G HA2 -0.176 3.805 3.960 0.035 0.000 0.198 88 G HA3 -0.176 3.805 3.960 0.035 0.000 0.198 88 G C 0.421 175.323 174.900 0.003 0.000 1.124 88 G CA 0.028 45.141 45.100 0.021 0.000 0.796 88 G HN 0.811 nan 8.290 nan 0.000 0.489 89 K N 1.932 122.336 120.400 0.007 0.000 2.416 89 K HA 0.395 4.737 4.320 0.035 0.000 0.283 89 K C -0.313 176.294 176.600 0.012 0.000 1.037 89 K CA 0.144 56.389 56.287 -0.071 0.000 0.995 89 K CB 0.209 32.607 32.500 -0.171 0.000 0.938 89 K HN 0.237 nan 8.250 nan 0.000 0.475 90 K N 4.266 124.616 120.400 -0.084 0.000 2.240 90 K HA 0.222 4.564 4.320 0.035 0.000 0.271 90 K C -0.989 175.593 176.600 -0.030 0.000 1.018 90 K CA -0.524 55.782 56.287 0.031 0.000 0.874 90 K CB 0.806 33.162 32.500 -0.240 0.000 1.098 90 K HN 0.319 nan 8.250 nan 0.000 0.458 91 F N 1.356 121.341 119.950 0.058 0.000 2.410 91 F HA 0.106 4.654 4.527 0.036 0.000 0.349 91 F C 1.659 177.397 175.800 -0.103 0.000 1.117 91 F CA -0.250 57.730 58.000 -0.034 0.000 1.104 91 F CB 1.544 40.508 39.000 -0.059 0.000 1.122 91 F HN 0.593 nan 8.300 nan 0.000 0.483 92 T N -2.639 111.944 114.554 0.048 0.000 2.969 92 T HA 0.071 4.442 4.350 0.035 0.000 0.250 92 T C 0.232 174.950 174.700 0.030 0.000 1.021 92 T CA -0.054 62.067 62.100 0.036 0.000 1.003 92 T CB 0.091 68.993 68.868 0.056 0.000 1.040 92 T HN 0.379 nan 8.240 nan 0.000 0.492 93 D N 0.461 120.885 120.400 0.039 0.000 2.359 93 D HA 0.292 4.953 4.640 0.035 0.000 0.230 93 D C -0.312 176.031 176.300 0.072 0.000 1.118 93 D CA -0.729 53.334 54.000 0.105 0.000 0.844 93 D CB 0.709 41.578 40.800 0.116 0.000 1.059 93 D HN 0.120 nan 8.370 nan 0.000 0.493 94 F N 1.618 121.664 119.950 0.161 0.000 2.604 94 F HA -0.053 4.496 4.527 0.036 0.000 0.298 94 F C 1.868 177.781 175.800 0.188 0.000 1.131 94 F CA 0.365 58.466 58.000 0.168 0.000 1.457 94 F CB 0.320 39.402 39.000 0.137 0.000 1.095 94 F HN 0.309 nan 8.300 nan 0.000 0.574 95 D N -0.385 120.179 120.400 0.273 0.000 2.289 95 D HA -0.073 4.589 4.640 0.035 0.000 0.207 95 D C 2.019 178.425 176.300 0.176 0.000 0.966 95 D CA 0.741 54.862 54.000 0.201 0.000 0.868 95 D CB -0.029 40.864 40.800 0.154 0.000 0.943 95 D HN 0.114 nan 8.370 nan 0.000 0.514 96 E N -0.170 120.144 120.200 0.190 0.000 2.299 96 E HA 0.008 4.379 4.350 0.035 0.000 0.193 96 E C 2.185 178.922 176.600 0.229 0.000 0.998 96 E CA 0.112 56.648 56.400 0.226 0.000 0.851 96 E CB 0.061 29.927 29.700 0.278 0.000 0.795 96 E HN 0.161 nan 8.360 nan 0.000 0.492 97 V N 1.257 121.266 119.914 0.158 0.000 2.379 97 V HA -0.154 3.987 4.120 0.035 0.000 0.245 97 V C 2.575 178.797 176.094 0.213 0.000 1.044 97 V CA 1.620 63.972 62.300 0.087 0.000 1.036 97 V CB -0.445 31.384 31.823 0.010 0.000 0.664 97 V HN 0.173 nan 8.190 nan 0.000 0.453 98 R N 0.061 120.696 120.500 0.224 0.000 2.091 98 R HA -0.145 4.217 4.340 0.035 0.000 0.238 98 R C 2.291 178.643 176.300 0.087 0.000 1.136 98 R CA 1.668 57.860 56.100 0.154 0.000 0.959 98 R CB -0.319 30.063 30.300 0.136 0.000 0.856 98 R HN 0.438 nan 8.270 nan 0.000 0.437 99 L N 0.405 121.680 121.223 0.086 0.000 2.083 99 L HA -0.159 4.202 4.340 0.035 0.000 0.209 99 L C 2.482 179.361 176.870 0.014 0.000 1.083 99 L CA 1.319 56.192 54.840 0.055 0.000 0.752 99 L CB -0.331 41.774 42.059 0.077 0.000 0.899 99 L HN 0.258 nan 8.230 nan 0.000 0.433 100 E N 0.656 120.842 120.200 -0.024 0.000 2.112 100 E HA -0.132 4.239 4.350 0.035 0.000 0.190 100 E C 2.042 178.509 176.600 -0.221 0.000 0.979 100 E CA 1.038 57.331 56.400 -0.180 0.000 0.814 100 E CB -0.095 29.330 29.700 -0.458 0.000 0.762 100 E HN 0.397 nan 8.360 nan 0.000 0.460 101 I N 0.563 121.088 120.570 -0.075 0.000 2.226 101 I HA -0.225 3.966 4.170 0.035 0.000 0.245 101 I C 2.513 178.608 176.117 -0.037 0.000 1.100 101 I CA 1.456 62.758 61.300 0.003 0.000 1.374 101 I CB -0.276 37.797 38.000 0.121 0.000 1.057 101 I HN 0.213 nan 8.210 nan 0.000 0.413 102 E N 1.166 121.350 120.200 -0.026 0.000 2.051 102 E HA -0.261 4.110 4.350 0.035 0.000 0.192 102 E C 2.299 178.874 176.600 -0.041 0.000 0.991 102 E CA 1.470 57.853 56.400 -0.027 0.000 0.799 102 E CB -0.069 29.625 29.700 -0.010 0.000 0.748 102 E HN 0.486 nan 8.360 nan 0.000 0.449 103 A N 0.679 123.470 122.820 -0.049 0.000 1.898 103 A HA -0.203 4.138 4.320 0.035 0.000 0.216 103 A C 2.042 179.576 177.584 -0.082 0.000 1.181 103 A CA 1.768 53.775 52.037 -0.051 0.000 0.620 103 A CB -0.499 18.480 19.000 -0.036 0.000 0.819 103 A HN 0.285 nan 8.150 nan 0.000 0.442 104 E N 0.115 120.233 120.200 -0.137 0.000 2.107 104 E HA -0.107 4.264 4.350 0.035 0.000 0.191 104 E C 2.085 178.597 176.600 -0.147 0.000 0.982 104 E CA 1.865 58.138 56.400 -0.212 0.000 0.809 104 E CB -0.583 28.869 29.700 -0.412 0.000 0.756 104 E HN 0.667 nan 8.360 nan 0.000 0.459 105 T N -0.566 113.929 114.554 -0.099 0.000 2.699 105 T HA -0.144 4.227 4.350 0.035 0.000 0.268 105 T C 0.553 175.221 174.700 -0.055 0.000 1.036 105 T CA 1.592 63.652 62.100 -0.066 0.000 1.147 105 T CB -0.340 68.500 68.868 -0.047 0.000 0.862 105 T HN 0.105 nan 8.240 nan 0.000 0.446 116 S N 2.360 118.065 115.700 0.009 0.000 2.595 116 S HA 0.714 5.205 4.470 0.035 0.000 0.281 116 S C 0.189 174.811 174.600 0.036 0.000 1.117 116 S CA -0.018 58.192 58.200 0.017 0.000 0.873 116 S CB 2.093 65.298 63.200 0.008 0.000 1.108 116 S HN 0.750 nan 8.310 nan 0.000 0.477 117 S N 1.753 117.482 115.700 0.049 0.000 2.503 117 S HA 0.305 4.796 4.470 0.035 0.000 0.217 117 S C 0.549 175.210 174.600 0.101 0.000 0.999 117 S CA -0.089 58.163 58.200 0.087 0.000 0.914 117 S CB -0.269 62.974 63.200 0.071 0.000 0.782 117 S HN 0.662 nan 8.310 nan 0.000 0.520 118 I N 4.437 125.044 120.570 0.062 0.000 2.587 118 I HA 0.125 4.316 4.170 0.035 0.000 0.284 118 I C -2.290 173.866 176.117 0.065 0.000 1.134 118 I CA -1.711 59.624 61.300 0.059 0.000 1.410 118 I CB 0.613 38.632 38.000 0.031 0.000 1.392 118 I HN 0.024 nan 8.210 nan 0.000 0.545 119 P HA 0.348 nan 4.420 nan 0.000 0.287 119 P C -0.556 176.783 177.300 0.065 0.000 1.270 119 P CA -0.524 62.623 63.100 0.078 0.000 0.844 119 P CB 1.273 33.043 31.700 0.117 0.000 1.068 120 I N 2.314 122.919 120.570 0.060 0.000 2.396 120 I HA 0.146 4.337 4.170 0.035 0.000 0.289 120 I C 0.821 177.031 176.117 0.154 0.000 1.056 120 I CA -0.065 61.296 61.300 0.102 0.000 1.365 120 I CB 0.013 38.074 38.000 0.101 0.000 1.407 120 I HN 0.160 nan 8.210 nan 0.000 0.509 121 N N 7.113 125.938 118.700 0.208 0.000 2.426 121 N HA 0.394 5.155 4.740 0.035 0.000 0.257 121 N C -1.208 174.398 175.510 0.159 0.000 1.002 121 N CA -0.474 52.672 53.050 0.160 0.000 0.942 121 N CB 2.081 40.652 38.487 0.139 0.000 1.112 121 N HN 0.283 nan 8.380 nan 0.000 0.499 122 L N 3.140 124.369 121.223 0.010 0.000 2.385 122 L HA 0.488 4.849 4.340 0.035 0.000 0.273 122 L C -0.715 176.032 176.870 -0.205 0.000 0.990 122 L CA -0.557 54.151 54.840 -0.221 0.000 0.821 122 L CB 1.467 43.339 42.059 -0.312 0.000 1.279 122 L HN 0.351 nan 8.230 nan 0.000 0.412 123 R N 3.750 124.094 120.500 -0.259 0.000 2.514 123 R HA 0.780 5.142 4.340 0.035 0.000 0.301 123 R C -1.455 174.627 176.300 -0.363 0.000 0.962 123 R CA -0.908 55.013 56.100 -0.298 0.000 0.882 123 R CB 2.196 32.349 30.300 -0.244 0.000 1.143 123 R HN 0.459 nan 8.270 nan 0.000 0.452 124 V N 4.476 124.136 119.914 -0.424 0.000 2.380 124 V HA 0.248 4.389 4.120 0.035 0.000 0.286 124 V C -1.154 174.691 176.094 -0.415 0.000 1.015 124 V CA -0.839 61.267 62.300 -0.323 0.000 0.834 124 V CB 0.944 32.631 31.823 -0.225 0.000 1.009 124 V HN 0.639 nan 8.190 nan 0.000 0.428 125 Y N 3.051 123.125 120.300 -0.378 0.000 2.404 125 Y HA 0.598 5.170 4.550 0.036 0.000 0.344 125 Y C 0.760 176.524 175.900 -0.226 0.000 0.995 125 Y CA 0.276 58.148 58.100 -0.380 0.000 1.201 125 Y CB 1.581 39.593 38.460 -0.747 0.000 1.151 125 Y HN 0.608 nan 8.280 nan 0.000 0.517 126 S N 4.145 119.810 115.700 -0.058 0.000 2.537 126 S HA 0.388 4.879 4.470 0.035 0.000 0.271 126 S C -2.446 172.049 174.600 -0.175 0.000 1.148 126 S CA -1.496 56.648 58.200 -0.093 0.000 0.868 126 S CB 1.812 64.961 63.200 -0.085 0.000 1.115 126 S HN 0.301 nan 8.310 nan 0.000 0.461 127 P HA 0.087 nan 4.420 nan 0.000 0.231 127 P C 0.326 177.431 177.300 -0.325 0.000 1.168 127 P CA 0.943 63.835 63.100 -0.346 0.000 0.779 127 P CB -0.332 31.129 31.700 -0.397 0.000 0.844 128 H N -1.006 118.039 119.070 -0.040 0.000 2.551 128 H HA 0.170 4.747 4.556 0.035 0.000 0.271 128 H C 1.008 176.285 175.328 -0.086 0.000 0.984 128 H CA -0.552 55.460 56.048 -0.060 0.000 1.164 128 H CB -0.032 29.693 29.762 -0.062 0.000 1.437 128 H HN 0.014 nan 8.280 nan 0.000 0.550 129 V N -0.949 118.943 119.914 -0.037 0.000 2.975 129 V HA 0.453 4.594 4.120 0.035 0.000 0.318 129 V C -0.181 175.867 176.094 -0.078 0.000 1.077 129 V CA -1.241 61.020 62.300 -0.065 0.000 1.000 129 V CB 2.049 33.831 31.823 -0.070 0.000 1.066 129 V HN 0.092 nan 8.190 nan 0.000 0.452 130 L N 1.404 122.576 121.223 -0.085 0.000 2.334 130 L HA 0.549 4.910 4.340 0.035 0.000 0.270 130 L C 0.018 176.856 176.870 -0.054 0.000 1.018 130 L CA -0.867 53.929 54.840 -0.073 0.000 0.811 130 L CB 1.374 43.377 42.059 -0.092 0.000 1.271 130 L HN 0.631 nan 8.230 nan 0.000 0.443 131 N N 3.548 122.219 118.700 -0.049 0.000 2.498 131 N HA 0.356 5.118 4.740 0.035 0.000 0.277 131 N C -0.976 174.516 175.510 -0.029 0.000 1.208 131 N CA 0.352 53.373 53.050 -0.048 0.000 1.029 131 N CB -0.107 38.355 38.487 -0.041 0.000 1.403 131 N HN 0.352 nan 8.380 nan 0.000 0.500 132 L N 0.347 121.558 121.223 -0.020 0.000 2.424 132 L HA 0.471 4.833 4.340 0.035 0.000 0.258 132 L C -0.031 176.834 176.870 -0.008 0.000 0.995 132 L CA -0.780 54.065 54.840 0.009 0.000 0.821 132 L CB 2.335 44.441 42.059 0.078 0.000 1.383 132 L HN 0.043 nan 8.230 nan 0.000 0.410 133 T N 2.598 117.146 114.554 -0.009 0.000 2.779 133 T HA 0.685 5.056 4.350 0.035 0.000 0.280 133 T C -0.555 174.123 174.700 -0.036 0.000 0.987 133 T CA -0.352 61.733 62.100 -0.024 0.000 0.966 133 T CB 1.060 69.920 68.868 -0.014 0.000 0.933 133 T HN 0.212 nan 8.240 nan 0.000 0.442 134 L N 4.113 125.299 121.223 -0.062 0.000 2.346 134 L HA 0.584 4.945 4.340 0.035 0.000 0.276 134 L C -0.545 176.252 176.870 -0.122 0.000 1.006 134 L CA -0.989 53.784 54.840 -0.111 0.000 0.817 134 L CB 1.561 43.522 42.059 -0.164 0.000 1.272 134 L HN 0.475 nan 8.230 nan 0.000 0.421 135 I N 1.884 122.352 120.570 -0.170 0.000 2.371 135 I HA 0.178 4.369 4.170 0.035 0.000 0.282 135 I C -0.314 175.647 176.117 -0.261 0.000 1.031 135 I CA -0.394 60.750 61.300 -0.259 0.000 1.180 135 I CB 0.930 38.676 38.000 -0.423 0.000 1.336 135 I HN 0.517 nan 8.210 nan 0.000 0.467 136 D N 7.247 127.522 120.400 -0.209 0.000 2.435 136 D HA 0.287 4.948 4.640 0.035 0.000 0.230 136 D C -0.221 175.962 176.300 -0.195 0.000 1.215 136 D CA -0.007 53.885 54.000 -0.180 0.000 0.947 136 D CB 0.299 41.019 40.800 -0.133 0.000 1.048 136 D HN 0.358 nan 8.370 nan 0.000 0.512 137 L N 4.714 125.809 121.223 -0.212 0.000 2.350 137 L HA 0.372 4.734 4.340 0.035 0.000 0.275 137 L C -1.800 174.996 176.870 -0.122 0.000 1.099 137 L CA -1.892 52.831 54.840 -0.195 0.000 0.808 137 L CB 1.017 42.952 42.059 -0.208 0.000 1.149 137 L HN 0.249 nan 8.230 nan 0.000 0.442 138 P HA 0.000 nan 4.420 nan 0.000 0.266 138 P C -0.126 177.136 177.300 -0.064 0.000 1.195 138 P CA -0.141 62.919 63.100 -0.068 0.000 0.768 138 P CB 0.440 32.111 31.700 -0.048 0.000 0.838 139 G N 3.320 112.084 108.800 -0.061 0.000 2.403 139 G HA2 0.405 4.386 3.960 0.035 0.000 0.259 139 G HA3 0.405 4.386 3.960 0.035 0.000 0.259 139 G C 0.174 175.041 174.900 -0.055 0.000 1.244 139 G CA -0.684 44.381 45.100 -0.057 0.000 0.849 139 G HN 0.558 nan 8.290 nan 0.000 0.532 140 I N 0.825 121.361 120.570 -0.057 0.000 2.588 140 I HA 0.423 4.614 4.170 0.035 0.000 0.283 140 I C 0.692 176.766 176.117 -0.072 0.000 1.119 140 I CA -0.680 60.578 61.300 -0.069 0.000 1.419 140 I CB 0.608 38.562 38.000 -0.076 0.000 1.394 140 I HN 0.476 nan 8.210 nan 0.000 0.562 141 T N 2.131 116.634 114.554 -0.085 0.000 2.870 141 T HA 0.525 4.897 4.350 0.035 0.000 0.277 141 T C 0.309 174.945 174.700 -0.107 0.000 1.000 141 T CA -0.836 61.218 62.100 -0.078 0.000 0.982 141 T CB 2.455 71.286 68.868 -0.062 0.000 1.249 141 T HN 0.757 nan 8.240 nan 0.000 0.589 142 K N -0.868 119.479 120.400 -0.087 0.000 2.538 142 K HA 0.428 4.770 4.320 0.035 0.000 0.215 142 K C -0.693 175.868 176.600 -0.065 0.000 1.345 142 K CA -0.049 56.178 56.287 -0.099 0.000 0.985 142 K CB 1.402 33.859 32.500 -0.070 0.000 1.116 142 K HN 0.354 nan 8.250 nan 0.000 0.582 143 V N 3.801 123.689 119.914 -0.044 0.000 2.638 143 V HA 0.294 4.435 4.120 0.035 0.000 0.306 143 V C -2.516 173.567 176.094 -0.019 0.000 1.052 143 V CA -1.984 60.303 62.300 -0.021 0.000 0.885 143 V CB 1.923 33.738 31.823 -0.012 0.000 0.999 143 V HN 0.060 nan 8.190 nan 0.000 0.424 144 P HA 0.253 nan 4.420 nan 0.000 0.271 144 P C -0.896 176.400 177.300 -0.006 0.000 1.216 144 P CA 0.006 63.103 63.100 -0.005 0.000 0.771 144 P CB 1.197 32.901 31.700 0.007 0.000 0.864 145 V N 2.828 122.737 119.914 -0.009 0.000 2.417 145 V HA 0.545 4.686 4.120 0.035 0.000 0.291 145 V C 1.197 177.287 176.094 -0.006 0.000 1.024 145 V CA 0.645 62.940 62.300 -0.008 0.000 0.861 145 V CB 0.476 32.292 31.823 -0.013 0.000 0.985 145 V HN 1.080 nan 8.190 nan 0.000 0.436 146 G N 4.713 113.510 108.800 -0.004 0.000 2.596 146 G HA2 -0.284 3.698 3.960 0.035 0.000 0.304 146 G HA3 -0.284 3.698 3.960 0.035 0.000 0.304 146 G C 0.435 175.334 174.900 -0.002 0.000 1.189 146 G CA 0.618 45.716 45.100 -0.003 0.000 0.986 146 G HN 0.659 nan 8.290 nan 0.000 0.548 147 D N 2.160 122.558 120.400 -0.002 0.000 2.328 147 D HA 0.120 4.781 4.640 0.035 0.000 0.226 147 D C 1.265 177.565 176.300 0.001 0.000 1.066 147 D CA 0.393 54.393 54.000 -0.000 0.000 0.861 147 D CB 0.115 40.914 40.800 -0.001 0.000 0.912 147 D HN 0.553 nan 8.370 nan 0.000 0.521 148 Q N 1.929 121.729 119.800 -0.000 0.000 2.361 148 Q HA 0.118 4.479 4.340 0.035 0.000 0.276 148 Q C -2.063 173.942 176.000 0.007 0.000 1.022 148 Q CA -1.186 54.617 55.803 0.001 0.000 0.898 148 Q CB 0.464 29.200 28.738 -0.004 0.000 1.246 148 Q HN 0.084 nan 8.270 nan 0.000 0.410 149 P HA 0.002 nan 4.420 nan 0.000 0.269 149 P C -2.346 174.973 177.300 0.031 0.000 1.209 149 P CA -1.191 61.922 63.100 0.021 0.000 0.776 149 P CB 0.349 32.064 31.700 0.026 0.000 0.876 150 P HA -0.135 nan 4.420 nan 0.000 0.219 150 P C 0.681 178.037 177.300 0.094 0.000 1.146 150 P CA 1.518 64.649 63.100 0.052 0.000 0.808 150 P CB -0.139 31.588 31.700 0.045 0.000 0.779 151 D N -0.986 119.482 120.400 0.113 0.000 2.460 151 D HA 0.008 4.670 4.640 0.035 0.000 0.229 151 D C 1.475 177.873 176.300 0.163 0.000 1.170 151 D CA -0.490 53.641 54.000 0.218 0.000 0.827 151 D CB -1.036 39.865 40.800 0.169 0.000 0.973 151 D HN 0.165 nan 8.370 nan 0.000 0.496 152 I N 0.461 121.068 120.570 0.061 0.000 2.151 152 I HA -0.303 3.888 4.170 0.035 0.000 0.243 152 I C 2.271 178.356 176.117 -0.054 0.000 1.080 152 I CA 1.515 62.818 61.300 0.006 0.000 1.339 152 I CB 0.116 38.109 38.000 -0.011 0.000 1.039 152 I HN 0.064 nan 8.210 nan 0.000 0.409 153 E N 0.154 120.248 120.200 -0.176 0.000 2.049 153 E HA -0.298 4.073 4.350 0.035 0.000 0.198 153 E C 2.141 178.536 176.600 -0.343 0.000 1.007 153 E CA 2.080 58.268 56.400 -0.353 0.000 0.809 153 E CB -0.385 28.938 29.700 -0.630 0.000 0.749 153 E HN 0.680 nan 8.360 nan 0.000 0.450 154 Y N 0.677 120.980 120.300 0.004 0.000 2.373 154 Y HA -0.056 4.516 4.550 0.035 0.000 0.293 154 Y C 2.523 178.428 175.900 0.008 0.000 1.129 154 Y CA 0.934 59.038 58.100 0.006 0.000 1.226 154 Y CB -0.324 38.138 38.460 0.004 0.000 1.000 154 Y HN 0.093 nan 8.280 nan 0.000 0.549 155 Q N 0.100 119.971 119.800 0.118 0.000 2.079 155 Q HA -0.125 4.236 4.340 0.035 0.000 0.200 155 Q C 2.201 178.227 176.000 0.043 0.000 0.974 155 Q CA 1.588 57.435 55.803 0.074 0.000 0.840 155 Q CB -0.191 28.580 28.738 0.056 0.000 0.898 155 Q HN 0.546 nan 8.270 nan 0.000 0.430 156 I N 0.061 120.637 120.570 0.010 0.000 2.202 156 I HA -0.269 3.922 4.170 0.035 0.000 0.242 156 I C 2.622 178.747 176.117 0.013 0.000 1.091 156 I CA 0.946 62.246 61.300 -0.001 0.000 1.368 156 I CB -0.319 37.662 38.000 -0.033 0.000 1.058 156 I HN 0.124 nan 8.210 nan 0.000 0.410 157 R N 1.080 121.583 120.500 0.004 0.000 2.094 157 R HA -0.259 4.102 4.340 0.035 0.000 0.239 157 R C 2.371 178.703 176.300 0.054 0.000 1.137 157 R CA 2.058 58.172 56.100 0.024 0.000 0.943 157 R CB -0.328 29.989 30.300 0.028 0.000 0.850 157 R HN 0.353 nan 8.270 nan 0.000 0.433 158 E N 0.252 120.492 120.200 0.067 0.000 2.085 158 E HA -0.268 4.104 4.350 0.035 0.000 0.194 158 E C 1.947 178.587 176.600 0.067 0.000 0.994 158 E CA 1.546 57.984 56.400 0.063 0.000 0.801 158 E CB -0.114 29.624 29.700 0.062 0.000 0.743 158 E HN 0.410 nan 8.360 nan 0.000 0.453 159 M N 0.381 120.029 119.600 0.080 0.000 2.175 159 M HA -0.141 4.360 4.480 0.035 0.000 0.264 159 M C 2.154 178.581 176.300 0.212 0.000 1.063 159 M CA 1.164 56.540 55.300 0.126 0.000 1.119 159 M CB -0.072 32.592 32.600 0.107 0.000 1.377 159 M HN 0.128 nan 8.290 nan 0.000 0.415 160 I N -0.001 120.653 120.570 0.140 0.000 2.252 160 I HA -0.320 3.871 4.170 0.035 0.000 0.245 160 I C 2.392 178.609 176.117 0.168 0.000 1.102 160 I CA 0.847 62.231 61.300 0.140 0.000 1.385 160 I CB -0.373 37.655 38.000 0.047 0.000 1.064 160 I HN 0.301 nan 8.210 nan 0.000 0.414 161 M N 0.096 119.758 119.600 0.104 0.000 2.202 161 M HA -0.249 4.252 4.480 0.035 0.000 0.262 161 M C 2.245 178.578 176.300 0.054 0.000 1.063 161 M CA 1.782 57.124 55.300 0.070 0.000 1.097 161 M CB -1.113 31.514 32.600 0.046 0.000 1.382 161 M HN 0.341 nan 8.290 nan 0.000 0.413 162 Q N -1.119 118.707 119.800 0.043 0.000 2.181 162 Q HA -0.157 4.204 4.340 0.035 0.000 0.205 162 Q C 1.746 177.623 176.000 -0.205 0.000 0.980 162 Q CA 1.439 57.178 55.803 -0.106 0.000 0.862 162 Q CB -0.097 28.523 28.738 -0.197 0.000 0.905 162 Q HN 0.446 nan 8.270 nan 0.000 0.429 163 F N -0.358 119.587 119.950 -0.009 0.000 2.317 163 F HA 0.068 4.616 4.527 0.035 0.000 0.290 163 F C 1.979 177.771 175.800 -0.014 0.000 1.075 163 F CA 0.290 58.283 58.000 -0.012 0.000 1.380 163 F CB -0.047 38.943 39.000 -0.016 0.000 1.093 163 F HN 0.015 nan 8.300 nan 0.000 0.524 164 I N -1.397 119.279 120.570 0.177 0.000 3.444 164 I HA -0.009 4.182 4.170 0.035 0.000 0.287 164 I C 1.688 177.833 176.117 0.047 0.000 1.302 164 I CA 1.205 62.558 61.300 0.089 0.000 1.368 164 I CB -0.939 37.097 38.000 0.061 0.000 1.048 164 I HN 0.126 nan 8.210 nan 0.000 0.487 165 T N -1.612 112.963 114.554 0.034 0.000 3.067 165 T HA 0.163 4.534 4.350 0.035 0.000 0.261 165 T C 1.084 175.786 174.700 0.003 0.000 1.110 165 T CA -0.101 62.006 62.100 0.011 0.000 1.113 165 T CB -0.315 68.553 68.868 -0.000 0.000 0.917 165 T HN 0.346 nan 8.240 nan 0.000 0.499 166 R N 1.822 122.326 120.500 0.006 0.000 2.401 166 R HA 0.226 4.587 4.340 0.035 0.000 0.299 166 R C 0.826 177.131 176.300 0.009 0.000 1.064 166 R CA -0.253 55.847 56.100 0.001 0.000 1.000 166 R CB 0.555 30.856 30.300 0.002 0.000 0.973 166 R HN 0.244 nan 8.270 nan 0.000 0.438 167 E N 1.398 121.599 120.200 0.002 0.000 2.110 167 E HA -0.161 4.210 4.350 0.035 0.000 0.193 167 E C 0.435 177.037 176.600 0.003 0.000 0.988 167 E CA 1.277 57.678 56.400 0.001 0.000 0.804 167 E CB 0.039 29.738 29.700 -0.002 0.000 0.745 167 E HN 0.485 nan 8.360 nan 0.000 0.458 168 N N -0.274 118.429 118.700 0.006 0.000 2.378 168 N HA 0.057 4.818 4.740 0.035 0.000 0.243 168 N C -0.946 174.573 175.510 0.014 0.000 1.137 168 N CA -0.105 52.949 53.050 0.007 0.000 0.862 168 N CB 0.344 38.834 38.487 0.005 0.000 1.116 168 N HN 0.065 nan 8.380 nan 0.000 0.499 169 C N 1.507 120.819 119.300 0.019 0.000 2.281 169 C HA 0.437 4.919 4.460 0.035 0.000 0.323 169 C C 0.264 175.262 174.990 0.013 0.000 1.270 169 C CA -0.930 58.105 59.018 0.030 0.000 1.559 169 C CB -0.814 26.963 27.740 0.060 0.000 2.239 169 C HN 0.323 nan 8.230 nan 0.000 0.488 170 L N 7.202 128.425 121.223 0.001 0.000 2.319 170 L HA 0.516 4.878 4.340 0.035 0.000 0.280 170 L C -0.275 176.581 176.870 -0.023 0.000 1.099 170 L CA -0.084 54.747 54.840 -0.014 0.000 0.828 170 L CB 0.598 42.646 42.059 -0.018 0.000 1.150 170 L HN 0.649 nan 8.230 nan 0.000 0.442 171 I N 5.825 126.377 120.570 -0.029 0.000 2.325 171 I HA 0.141 4.332 4.170 0.035 0.000 0.291 171 I C -0.526 175.557 176.117 -0.057 0.000 1.019 171 I CA -0.398 60.879 61.300 -0.038 0.000 1.302 171 I CB 1.333 39.315 38.000 -0.029 0.000 1.401 171 I HN 0.408 nan 8.210 nan 0.000 0.485 172 L N 7.174 128.357 121.223 -0.066 0.000 2.287 172 L HA 0.448 4.809 4.340 0.035 0.000 0.280 172 L C 0.406 177.235 176.870 -0.068 0.000 1.055 172 L CA -0.169 54.626 54.840 -0.075 0.000 0.863 172 L CB 0.710 42.713 42.059 -0.094 0.000 1.245 172 L HN 0.678 nan 8.230 nan 0.000 0.432 173 A N 5.134 127.914 122.820 -0.066 0.000 2.437 173 A HA 0.518 4.859 4.320 0.035 0.000 0.303 173 A C -0.304 177.266 177.584 -0.023 0.000 1.324 173 A CA -0.391 51.619 52.037 -0.045 0.000 0.983 173 A CB -0.185 18.785 19.000 -0.050 0.000 1.142 173 A HN 0.388 nan 8.150 nan 0.000 0.541 174 V N 3.710 123.610 119.914 -0.022 0.000 2.364 174 V HA 0.468 4.609 4.120 0.035 0.000 0.272 174 V C 0.217 176.313 176.094 0.004 0.000 1.036 174 V CA -0.044 62.249 62.300 -0.012 0.000 0.880 174 V CB 0.987 32.788 31.823 -0.037 0.000 0.991 174 V HN 0.854 nan 8.190 nan 0.000 0.460 175 T N 7.332 121.902 114.554 0.027 0.000 2.879 175 T HA 0.466 4.837 4.350 0.035 0.000 0.290 175 T C -2.850 171.861 174.700 0.017 0.000 0.993 175 T CA -1.378 60.738 62.100 0.027 0.000 0.975 175 T CB 2.181 71.080 68.868 0.053 0.000 0.981 175 T HN 0.363 nan 8.240 nan 0.000 0.439 176 P HA 0.328 nan 4.420 nan 0.000 0.275 176 P C 0.405 177.706 177.300 0.002 0.000 1.228 176 P CA -0.419 62.679 63.100 -0.003 0.000 0.786 176 P CB 0.583 32.278 31.700 -0.009 0.000 0.927 177 A N 3.350 126.171 122.820 0.000 0.000 1.968 177 A HA -0.152 4.189 4.320 0.035 0.000 0.217 177 A C 1.429 179.025 177.584 0.021 0.000 1.169 177 A CA 1.272 53.315 52.037 0.010 0.000 0.638 177 A CB -1.202 17.808 19.000 0.017 0.000 0.812 177 A HN 0.673 nan 8.150 nan 0.000 0.446 178 N N 0.104 118.814 118.700 0.017 0.000 2.501 178 N HA 0.009 4.771 4.740 0.035 0.000 0.195 178 N C -0.369 175.149 175.510 0.013 0.000 1.213 178 N CA 0.779 53.841 53.050 0.020 0.000 0.864 178 N CB -0.528 37.968 38.487 0.016 0.000 0.999 178 N HN 0.219 nan 8.380 nan 0.000 0.454 179 T N -0.374 114.186 114.554 0.010 0.000 2.907 179 T HA 0.145 4.516 4.350 0.035 0.000 0.292 179 T C -0.954 173.751 174.700 0.008 0.000 1.043 179 T CA -0.824 61.280 62.100 0.007 0.000 1.003 179 T CB 2.186 71.056 68.868 0.003 0.000 1.084 179 T HN 0.033 nan 8.240 nan 0.000 0.483 180 D N 1.421 121.825 120.400 0.007 0.000 2.417 180 D HA 0.028 4.689 4.640 0.035 0.000 0.250 180 D C 0.952 177.255 176.300 0.006 0.000 1.166 180 D CA -0.252 53.752 54.000 0.006 0.000 0.881 180 D CB 1.073 41.877 40.800 0.007 0.000 1.164 180 D HN 0.330 nan 8.370 nan 0.000 0.467 181 L N 5.373 126.597 121.223 0.001 0.000 2.131 181 L HA -0.146 4.216 4.340 0.035 0.000 0.210 181 L C 2.234 179.116 176.870 0.021 0.000 1.092 181 L CA 1.907 56.751 54.840 0.008 0.000 0.759 181 L CB -0.392 41.655 42.059 -0.020 0.000 0.903 181 L HN 0.579 nan 8.230 nan 0.000 0.435 182 A N -0.635 122.194 122.820 0.015 0.000 2.070 182 A HA -0.169 4.172 4.320 0.035 0.000 0.220 182 A C 1.703 179.298 177.584 0.018 0.000 1.159 182 A CA 1.667 53.715 52.037 0.019 0.000 0.656 182 A CB -0.673 18.336 19.000 0.014 0.000 0.800 182 A HN 0.623 nan 8.150 nan 0.000 0.453 183 N N -0.047 118.661 118.700 0.014 0.000 2.336 183 N HA 0.036 4.798 4.740 0.035 0.000 0.189 183 N C 0.339 175.855 175.510 0.010 0.000 1.113 183 N CA 0.374 53.430 53.050 0.010 0.000 0.858 183 N CB -0.062 38.429 38.487 0.006 0.000 0.970 183 N HN 0.277 nan 8.380 nan 0.000 0.471 184 S N 1.021 116.732 115.700 0.018 0.000 2.509 184 S HA 0.003 4.494 4.470 0.035 0.000 0.287 184 S C 0.918 175.525 174.600 0.012 0.000 1.248 184 S CA -0.357 57.854 58.200 0.020 0.000 1.089 184 S CB 0.447 63.671 63.200 0.040 0.000 0.900 184 S HN 0.113 nan 8.310 nan 0.000 0.496 185 D N 4.714 125.114 120.400 0.001 0.000 2.117 185 D HA -0.065 4.596 4.640 0.035 0.000 0.198 185 D C 2.138 178.434 176.300 -0.006 0.000 0.982 185 D CA 1.384 55.379 54.000 -0.008 0.000 0.828 185 D CB -0.282 40.505 40.800 -0.022 0.000 0.967 185 D HN 0.694 nan 8.370 nan 0.000 0.464 186 A N 1.317 124.134 122.820 -0.005 0.000 1.865 186 A HA -0.157 4.185 4.320 0.035 0.000 0.217 186 A C 2.422 180.006 177.584 -0.000 0.000 1.191 186 A CA 1.043 53.076 52.037 -0.007 0.000 0.623 186 A CB -0.906 18.089 19.000 -0.008 0.000 0.826 186 A HN 0.180 nan 8.150 nan 0.000 0.444 187 L N -0.684 120.548 121.223 0.015 0.000 2.083 187 L HA -0.196 4.165 4.340 0.035 0.000 0.209 187 L C 2.675 179.556 176.870 0.017 0.000 1.083 187 L CA 1.882 56.735 54.840 0.022 0.000 0.752 187 L CB -0.452 41.640 42.059 0.055 0.000 0.899 187 L HN 0.539 nan 8.230 nan 0.000 0.433 188 K N 0.846 121.256 120.400 0.016 0.000 2.002 188 K HA -0.211 4.130 4.320 0.035 0.000 0.209 188 K C 2.202 178.810 176.600 0.012 0.000 1.048 188 K CA 1.471 57.767 56.287 0.015 0.000 0.930 188 K CB -0.161 32.348 32.500 0.014 0.000 0.714 188 K HN 0.193 nan 8.250 nan 0.000 0.438 189 L N 0.560 121.787 121.223 0.008 0.000 2.083 189 L HA -0.176 4.185 4.340 0.035 0.000 0.209 189 L C 2.539 179.413 176.870 0.006 0.000 1.083 189 L CA 1.313 56.158 54.840 0.008 0.000 0.752 189 L CB -0.360 41.701 42.059 0.003 0.000 0.899 189 L HN 0.371 nan 8.230 nan 0.000 0.433 190 A N -0.971 121.849 122.820 -0.001 0.000 1.969 190 A HA -0.194 4.147 4.320 0.035 0.000 0.218 190 A C 2.438 180.019 177.584 -0.004 0.000 1.169 190 A CA 1.722 53.755 52.037 -0.007 0.000 0.635 190 A CB -0.326 18.662 19.000 -0.021 0.000 0.810 190 A HN 0.203 nan 8.150 nan 0.000 0.445 191 K N -0.396 120.005 120.400 0.002 0.000 2.305 191 K HA 0.040 4.381 4.320 0.035 0.000 0.199 191 K C 1.776 178.381 176.600 0.008 0.000 1.047 191 K CA 1.195 57.485 56.287 0.006 0.000 0.976 191 K CB -0.341 32.166 32.500 0.012 0.000 0.765 191 K HN 0.766 nan 8.250 nan 0.000 0.474 192 E N -0.163 120.044 120.200 0.011 0.000 2.152 192 E HA -0.105 4.266 4.350 0.035 0.000 0.192 192 E C 1.709 178.316 176.600 0.012 0.000 0.983 192 E CA 1.598 58.006 56.400 0.013 0.000 0.818 192 E CB 0.242 29.953 29.700 0.018 0.000 0.758 192 E HN 0.464 nan 8.360 nan 0.000 0.467 193 V N -2.452 117.468 119.914 0.010 0.000 3.570 193 V HA 0.159 4.300 4.120 0.035 0.000 0.257 193 V C 0.364 176.460 176.094 0.004 0.000 1.272 193 V CA 0.181 62.486 62.300 0.008 0.000 1.079 193 V CB 0.662 32.492 31.823 0.012 0.000 0.829 193 V HN -0.044 nan 8.190 nan 0.000 0.454 194 D N 0.885 121.286 120.400 0.001 0.000 2.443 194 D HA 0.419 5.080 4.640 0.035 0.000 0.281 194 D C -2.024 174.274 176.300 -0.003 0.000 1.210 194 D CA -1.784 52.214 54.000 -0.004 0.000 0.875 194 D CB 1.676 42.471 40.800 -0.009 0.000 1.125 194 D HN 0.143 nan 8.370 nan 0.000 0.503 195 P HA -0.071 nan 4.420 nan 0.000 0.221 195 P C 1.428 178.729 177.300 0.002 0.000 1.150 195 P CA 1.172 64.274 63.100 0.003 0.000 0.800 195 P CB 0.271 31.974 31.700 0.005 0.000 0.787 196 Q N -0.302 119.497 119.800 -0.001 0.000 2.311 196 Q HA 0.270 4.631 4.340 0.035 0.000 0.203 196 Q C 1.603 177.599 176.000 -0.007 0.000 0.954 196 Q CA 1.271 57.073 55.803 -0.002 0.000 0.885 196 Q CB -1.499 27.238 28.738 -0.002 0.000 0.963 196 Q HN 0.304 nan 8.270 nan 0.000 0.471 197 G N -0.357 108.434 108.800 -0.014 0.000 2.182 197 G HA2 -0.245 3.736 3.960 0.035 0.000 0.248 197 G HA3 -0.245 3.736 3.960 0.035 0.000 0.248 197 G C 0.861 175.742 174.900 -0.030 0.000 1.042 197 G CA 0.429 45.512 45.100 -0.028 0.000 0.775 197 G HN 0.568 nan 8.290 nan 0.000 0.501 198 L N -0.879 120.331 121.223 -0.021 0.000 2.156 198 L HA 0.076 4.437 4.340 0.035 0.000 0.208 198 L C 2.427 179.282 176.870 -0.024 0.000 1.095 198 L CA 1.810 56.638 54.840 -0.020 0.000 0.770 198 L CB -0.177 41.875 42.059 -0.012 0.000 0.914 198 L HN 0.569 nan 8.230 nan 0.000 0.439 199 R N -1.133 119.351 120.500 -0.026 0.000 2.776 199 R HA 0.303 4.664 4.340 0.035 0.000 0.391 199 R C -0.779 175.497 176.300 -0.039 0.000 1.116 199 R CA -0.193 55.890 56.100 -0.028 0.000 1.056 199 R CB 0.036 30.326 30.300 -0.017 0.000 1.369 199 R HN -0.147 nan 8.270 nan 0.000 0.590 200 T N 1.913 116.433 114.554 -0.057 0.000 2.840 200 T HA 0.491 4.862 4.350 0.035 0.000 0.287 200 T C -0.398 174.229 174.700 -0.121 0.000 0.991 200 T CA -0.402 61.649 62.100 -0.081 0.000 0.964 200 T CB 1.659 70.479 68.868 -0.080 0.000 0.954 200 T HN 0.188 nan 8.240 nan 0.000 0.438 201 I N 2.426 122.921 120.570 -0.126 0.000 2.389 201 I HA 0.474 4.665 4.170 0.035 0.000 0.288 201 I C 0.969 176.965 176.117 -0.202 0.000 0.999 201 I CA -0.854 60.350 61.300 -0.160 0.000 1.129 201 I CB 1.638 39.578 38.000 -0.100 0.000 1.288 201 I HN 0.701 nan 8.210 nan 0.000 0.444 202 G N 5.678 114.254 108.800 -0.373 0.000 2.380 202 G HA2 0.463 4.444 3.960 0.035 0.000 0.262 202 G HA3 0.463 4.444 3.960 0.035 0.000 0.262 202 G C -0.586 174.266 174.900 -0.081 0.000 1.243 202 G CA -0.143 44.727 45.100 -0.384 0.000 0.865 202 G HN 0.362 nan 8.290 nan 0.000 0.513 203 V N 4.539 124.465 119.914 0.021 0.000 2.407 203 V HA 0.306 4.447 4.120 0.035 0.000 0.291 203 V C -0.522 175.623 176.094 0.084 0.000 1.018 203 V CA -0.829 61.501 62.300 0.049 0.000 0.842 203 V CB 1.511 33.339 31.823 0.008 0.000 0.996 203 V HN 0.552 nan 8.190 nan 0.000 0.426 204 I N 4.942 125.567 120.570 0.091 0.000 2.355 204 I HA 0.440 4.632 4.170 0.035 0.000 0.288 204 I C 0.673 176.807 176.117 0.029 0.000 0.999 204 I CA -0.074 61.262 61.300 0.059 0.000 1.163 204 I CB 1.554 39.577 38.000 0.039 0.000 1.316 204 I HN 0.717 nan 8.210 nan 0.000 0.454 205 T N 1.973 116.532 114.554 0.008 0.000 2.923 205 T HA 0.485 4.856 4.350 0.035 0.000 0.281 205 T C 0.340 175.016 174.700 -0.040 0.000 0.995 205 T CA -0.753 61.337 62.100 -0.017 0.000 0.985 205 T CB 1.303 70.158 68.868 -0.022 0.000 1.114 205 T HN 0.577 nan 8.240 nan 0.000 0.548 206 K N -0.056 120.298 120.400 -0.076 0.000 3.071 206 K HA -0.151 4.190 4.320 0.035 0.000 0.265 206 K C 0.838 177.392 176.600 -0.076 0.000 1.060 206 K CA 0.402 56.639 56.287 -0.084 0.000 0.767 206 K CB -2.066 30.408 32.500 -0.044 0.000 1.241 206 K HN 0.548 nan 8.250 nan 0.000 0.486 207 L N 0.677 121.820 121.223 -0.133 0.000 2.275 207 L HA -0.165 4.196 4.340 0.035 0.000 0.215 207 L C 2.271 179.178 176.870 0.061 0.000 1.119 207 L CA 1.509 56.328 54.840 -0.035 0.000 0.790 207 L CB -0.275 41.743 42.059 -0.067 0.000 0.919 207 L HN 0.384 nan 8.230 nan 0.000 0.443 208 D N -0.207 120.064 120.400 -0.215 0.000 2.317 208 D HA -0.135 4.527 4.640 0.035 0.000 0.211 208 D C 1.835 178.167 176.300 0.053 0.000 0.966 208 D CA 0.745 54.710 54.000 -0.058 0.000 0.876 208 D CB -0.024 40.598 40.800 -0.296 0.000 0.927 208 D HN 0.357 nan 8.370 nan 0.000 0.519 209 L N -0.359 120.874 121.223 0.017 0.000 2.607 209 L HA 0.212 4.574 4.340 0.035 0.000 0.228 209 L C 1.122 178.024 176.870 0.053 0.000 1.123 209 L CA -0.182 54.674 54.840 0.026 0.000 0.890 209 L CB -0.091 41.966 42.059 -0.003 0.000 1.103 209 L HN -0.133 nan 8.230 nan 0.000 0.468 210 M N 0.601 120.255 119.600 0.091 0.000 2.249 210 M HA -0.032 4.469 4.480 0.035 0.000 0.340 210 M C 0.208 176.561 176.300 0.088 0.000 1.166 210 M CA 0.184 55.544 55.300 0.099 0.000 1.115 210 M CB 0.255 32.946 32.600 0.151 0.000 1.606 210 M HN -0.059 nan 8.290 nan 0.000 0.448 211 D N 2.482 122.920 120.400 0.064 0.000 2.419 211 D HA 0.119 4.780 4.640 0.035 0.000 0.236 211 D C 0.125 176.456 176.300 0.052 0.000 1.165 211 D CA 0.453 54.482 54.000 0.048 0.000 0.882 211 D CB 0.727 41.548 40.800 0.036 0.000 1.201 211 D HN 0.617 nan 8.370 nan 0.000 0.443 212 E N 0.935 121.157 120.200 0.036 0.000 2.415 212 E HA 0.443 4.815 4.350 0.035 0.000 0.263 212 E C 1.268 177.880 176.600 0.020 0.000 0.995 212 E CA -0.053 56.362 56.400 0.025 0.000 0.915 212 E CB -0.173 29.534 29.700 0.012 0.000 0.951 212 E HN 1.011 nan 8.360 nan 0.000 0.449 213 G N 1.794 110.603 108.800 0.016 0.000 2.141 213 G HA2 -0.123 3.858 3.960 0.035 0.000 0.242 213 G HA3 -0.123 3.858 3.960 0.035 0.000 0.242 213 G C 0.585 175.499 174.900 0.023 0.000 0.982 213 G CA 1.115 46.221 45.100 0.010 0.000 0.662 213 G HN 1.886 nan 8.290 nan 0.000 0.527 214 T N -1.950 112.631 114.554 0.045 0.000 2.916 214 T HA 0.778 5.149 4.350 0.035 0.000 0.292 214 T C -0.834 173.924 174.700 0.095 0.000 1.055 214 T CA 0.283 62.419 62.100 0.060 0.000 1.009 214 T CB 2.995 71.898 68.868 0.059 0.000 1.118 214 T HN 1.021 nan 8.240 nan 0.000 0.497 215 D N -0.729 119.733 120.400 0.103 0.000 2.653 215 D HA 0.536 5.198 4.640 0.035 0.000 0.258 215 D C -0.461 175.953 176.300 0.190 0.000 1.252 215 D CA -0.967 53.126 54.000 0.154 0.000 0.777 215 D CB 0.887 41.709 40.800 0.037 0.000 1.339 215 D HN 0.744 nan 8.370 nan 0.000 0.422 216 A N 0.243 123.259 122.820 0.327 0.000 2.713 216 A HA 0.248 4.589 4.320 0.035 0.000 0.296 216 A C 1.591 179.292 177.584 0.194 0.000 1.255 216 A CA -0.325 51.814 52.037 0.169 0.000 0.955 216 A CB -0.476 18.553 19.000 0.047 0.000 1.149 216 A HN 0.535 nan 8.150 nan 0.000 0.538 217 R N 1.196 121.884 120.500 0.313 0.000 2.083 217 R HA -0.210 4.151 4.340 0.035 0.000 0.237 217 R C 1.682 178.056 176.300 0.122 0.000 1.137 217 R CA 2.287 58.550 56.100 0.272 0.000 0.951 217 R CB -0.191 30.248 30.300 0.231 0.000 0.851 217 R HN 0.657 nan 8.270 nan 0.000 0.434 218 D N -0.295 120.145 120.400 0.066 0.000 2.218 218 D HA -0.120 4.542 4.640 0.035 0.000 0.204 218 D C 1.820 178.087 176.300 -0.055 0.000 0.976 218 D CA 0.958 54.969 54.000 0.017 0.000 0.853 218 D CB -0.326 40.480 40.800 0.010 0.000 0.939 218 D HN 0.221 nan 8.370 nan 0.000 0.481 219 V N 0.923 120.766 119.914 -0.118 0.000 2.255 219 V HA -0.160 3.981 4.120 0.035 0.000 0.243 219 V C 2.759 178.612 176.094 -0.401 0.000 1.038 219 V CA 1.189 63.287 62.300 -0.337 0.000 1.008 219 V CB -0.525 31.092 31.823 -0.344 0.000 0.645 219 V HN 0.158 nan 8.190 nan 0.000 0.449 220 L N -0.346 120.761 121.223 -0.193 0.000 2.376 220 L HA -0.064 4.298 4.340 0.035 0.000 0.219 220 L C 2.057 178.925 176.870 -0.003 0.000 1.133 220 L CA 1.141 55.929 54.840 -0.086 0.000 0.816 220 L CB -0.475 41.525 42.059 -0.100 0.000 0.933 220 L HN 0.372 nan 8.230 nan 0.000 0.449 221 E N -0.136 120.074 120.200 0.016 0.000 2.476 221 E HA -0.057 4.315 4.350 0.035 0.000 0.191 221 E C 0.027 176.663 176.600 0.060 0.000 1.064 221 E CA -0.224 56.211 56.400 0.058 0.000 0.866 221 E CB 0.078 29.836 29.700 0.097 0.000 0.952 221 E HN 0.295 nan 8.360 nan 0.000 0.492 222 N N 0.670 119.407 118.700 0.062 0.000 2.725 222 N HA -0.219 4.543 4.740 0.035 0.000 0.249 222 N C 0.170 175.725 175.510 0.075 0.000 1.103 222 N CA 0.894 54.023 53.050 0.132 0.000 0.707 222 N CB -0.631 37.960 38.487 0.173 0.000 1.043 222 N HN 0.210 nan 8.380 nan 0.000 0.553 223 K N -0.917 119.497 120.400 0.022 0.000 2.262 223 K HA 0.167 4.508 4.320 0.035 0.000 0.200 223 K C 1.718 178.324 176.600 0.010 0.000 1.058 223 K CA 0.506 56.806 56.287 0.023 0.000 0.974 223 K CB 0.064 32.577 32.500 0.021 0.000 0.910 223 K HN 0.140 nan 8.250 nan 0.000 0.484 224 L N 0.985 122.193 121.223 -0.024 0.000 1.961 224 L HA -0.024 4.337 4.340 0.035 0.000 0.210 224 L C 0.372 177.244 176.870 0.003 0.000 1.072 224 L CA 1.755 56.581 54.840 -0.024 0.000 0.749 224 L CB 0.117 42.140 42.059 -0.060 0.000 0.889 224 L HN 0.022 nan 8.230 nan 0.000 0.432 225 L N 0.749 121.979 121.223 0.011 0.000 2.433 225 L HA 0.375 4.736 4.340 0.035 0.000 0.256 225 L C -2.302 174.689 176.870 0.202 0.000 1.063 225 L CA -1.854 53.043 54.840 0.095 0.000 0.922 225 L CB 1.089 43.219 42.059 0.118 0.000 1.238 225 L HN 0.029 nan 8.230 nan 0.000 0.466 226 P HA 0.168 nan 4.420 nan 0.000 0.271 226 P C -0.865 176.517 177.300 0.135 0.000 1.220 226 P CA 0.203 63.402 63.100 0.165 0.000 0.768 226 P CB 0.646 32.401 31.700 0.091 0.000 0.848 227 L N 3.458 124.750 121.223 0.115 0.000 2.346 227 L HA 0.444 4.805 4.340 0.035 0.000 0.276 227 L C 1.908 178.765 176.870 -0.021 0.000 1.006 227 L CA -0.872 53.955 54.840 -0.021 0.000 0.817 227 L CB 1.968 43.891 42.059 -0.226 0.000 1.272 227 L HN 0.326 nan 8.230 nan 0.000 0.421 228 R N 1.355 121.841 120.500 -0.024 0.000 2.133 228 R HA -0.149 4.212 4.340 0.035 0.000 0.245 228 R C 1.585 177.870 176.300 -0.024 0.000 1.137 228 R CA 1.986 58.077 56.100 -0.016 0.000 0.947 228 R CB 0.071 30.360 30.300 -0.018 0.000 0.865 228 R HN 0.512 nan 8.270 nan 0.000 0.437 229 R N 0.070 120.537 120.500 -0.055 0.000 2.320 229 R HA 0.130 4.491 4.340 0.035 0.000 0.211 229 R C 0.764 177.018 176.300 -0.076 0.000 0.931 229 R CA 0.450 56.514 56.100 -0.060 0.000 1.071 229 R CB 0.490 30.747 30.300 -0.072 0.000 1.025 229 R HN 0.478 nan 8.270 nan 0.000 0.495 230 G N 0.929 109.679 108.800 -0.083 0.000 2.692 230 G HA2 -0.327 3.655 3.960 0.035 0.000 0.248 230 G HA3 -0.327 3.655 3.960 0.035 0.000 0.248 230 G C -0.850 173.927 174.900 -0.206 0.000 1.340 230 G CA -0.357 44.719 45.100 -0.040 0.000 0.896 230 G HN 0.276 nan 8.290 nan 0.000 0.570 231 Y N -1.644 118.650 120.300 -0.009 0.000 2.468 231 Y HA 0.603 5.170 4.550 0.028 0.000 0.342 231 Y C 0.530 176.412 175.900 -0.029 0.000 1.021 231 Y CA -0.832 57.256 58.100 -0.019 0.000 1.079 231 Y CB 2.492 40.936 38.460 -0.027 0.000 1.226 231 Y HN 0.459 nan 8.280 nan 0.000 0.460 232 V N 1.951 121.931 119.914 0.110 0.000 2.487 232 V HA 0.661 4.802 4.120 0.035 0.000 0.298 232 V C 0.119 176.225 176.094 0.020 0.000 1.028 232 V CA -0.943 61.384 62.300 0.046 0.000 0.860 232 V CB 1.587 33.447 31.823 0.062 0.000 0.991 232 V HN 0.941 nan 8.190 nan 0.000 0.427 233 G N 3.070 111.817 108.800 -0.089 0.000 2.356 233 G HA2 0.649 4.630 3.960 0.035 0.000 0.298 233 G HA3 0.649 4.630 3.960 0.035 0.000 0.298 233 G C -0.538 174.410 174.900 0.080 0.000 1.145 233 G CA -0.342 44.743 45.100 -0.026 0.000 0.850 233 G HN 1.056 nan 8.290 nan 0.000 0.487 234 V N -0.068 119.970 119.914 0.208 0.000 3.040 234 V HA 0.835 4.976 4.120 0.035 0.000 0.312 234 V C -0.842 175.318 176.094 0.109 0.000 1.115 234 V CA -1.046 61.385 62.300 0.219 0.000 0.998 234 V CB 2.047 33.938 31.823 0.112 0.000 1.042 234 V HN 0.536 nan 8.190 nan 0.000 0.433 235 V N 4.001 123.928 119.914 0.022 0.000 2.398 235 V HA 0.507 4.648 4.120 0.035 0.000 0.282 235 V C -0.305 175.726 176.094 -0.105 0.000 1.014 235 V CA -0.520 61.655 62.300 -0.209 0.000 0.838 235 V CB 0.872 32.355 31.823 -0.566 0.000 1.018 235 V HN 1.001 nan 8.190 nan 0.000 0.432 236 N N 2.866 121.515 118.700 -0.086 0.000 2.405 236 N HA 0.445 5.206 4.740 0.035 0.000 0.269 236 N C 0.222 175.698 175.510 -0.058 0.000 1.249 236 N CA -0.690 52.332 53.050 -0.047 0.000 0.974 236 N CB 0.881 39.347 38.487 -0.035 0.000 1.204 236 N HN 0.464 nan 8.380 nan 0.000 0.565 237 R N 0.240 120.719 120.500 -0.035 0.000 2.489 237 R HA 0.076 4.438 4.340 0.035 0.000 0.287 237 R C 0.767 177.045 176.300 -0.037 0.000 1.053 237 R CA -0.047 56.034 56.100 -0.031 0.000 1.036 237 R CB 0.288 30.577 30.300 -0.018 0.000 0.966 237 R HN 0.689 nan 8.270 nan 0.000 0.432 238 S N 1.676 117.354 115.700 -0.037 0.000 2.640 238 S HA -0.028 4.463 4.470 0.035 0.000 0.262 238 S C 0.968 175.554 174.600 -0.025 0.000 1.232 238 S CA -0.616 57.564 58.200 -0.034 0.000 0.988 238 S CB 0.970 64.152 63.200 -0.029 0.000 1.034 238 S HN 0.619 nan 8.310 nan 0.000 0.569 239 Q N 0.453 120.241 119.800 -0.021 0.000 2.245 239 Q HA 0.081 4.442 4.340 0.035 0.000 0.201 239 Q C 2.347 178.340 176.000 -0.012 0.000 0.955 239 Q CA 2.112 57.905 55.803 -0.017 0.000 0.870 239 Q CB -1.008 27.720 28.738 -0.017 0.000 0.945 239 Q HN 0.858 nan 8.270 nan 0.000 0.461 240 K N 0.309 120.703 120.400 -0.010 0.000 2.062 240 K HA -0.087 4.254 4.320 0.035 0.000 0.205 240 K C 1.688 178.286 176.600 -0.004 0.000 1.051 240 K CA 1.550 57.834 56.287 -0.005 0.000 0.941 240 K CB -0.909 31.589 32.500 -0.004 0.000 0.719 240 K HN 0.329 nan 8.250 nan 0.000 0.440 241 D N 0.496 120.891 120.400 -0.007 0.000 2.144 241 D HA -0.063 4.599 4.640 0.035 0.000 0.199 241 D C 1.830 178.128 176.300 -0.003 0.000 0.984 241 D CA 1.147 55.143 54.000 -0.005 0.000 0.834 241 D CB -0.117 40.677 40.800 -0.010 0.000 0.955 241 D HN 0.532 nan 8.370 nan 0.000 0.465 242 I N 0.754 121.320 120.570 -0.007 0.000 2.163 242 I HA -0.219 3.972 4.170 0.035 0.000 0.240 242 I C 1.865 177.983 176.117 0.001 0.000 1.081 242 I CA 1.023 62.320 61.300 -0.005 0.000 1.353 242 I CB -0.148 37.844 38.000 -0.014 0.000 1.054 242 I HN -0.162 nan 8.210 nan 0.000 0.407 243 D N 1.041 121.441 120.400 -0.001 0.000 2.149 243 D HA -0.139 4.522 4.640 0.035 0.000 0.198 243 D C 2.021 178.325 176.300 0.007 0.000 0.990 243 D CA 1.494 55.496 54.000 0.003 0.000 0.839 243 D CB -0.402 40.398 40.800 0.000 0.000 0.948 243 D HN 0.373 nan 8.370 nan 0.000 0.460 244 G N -0.434 108.369 108.800 0.006 0.000 3.026 244 G HA2 -0.104 3.877 3.960 0.035 0.000 0.208 244 G HA3 -0.104 3.877 3.960 0.035 0.000 0.208 244 G C 0.385 175.292 174.900 0.012 0.000 1.169 244 G CA -0.146 44.959 45.100 0.009 0.000 0.788 244 G HN 0.177 nan 8.290 nan 0.000 0.533 245 K N -0.451 119.957 120.400 0.014 0.000 3.035 245 K HA -0.201 4.141 4.320 0.035 0.000 0.262 245 K C 0.582 177.192 176.600 0.018 0.000 1.024 245 K CA 0.602 56.901 56.287 0.020 0.000 0.748 245 K CB -0.742 31.774 32.500 0.027 0.000 1.247 245 K HN 0.510 nan 8.250 nan 0.000 0.482 246 K N 1.803 122.210 120.400 0.011 0.000 2.484 246 K HA -0.068 4.273 4.320 0.035 0.000 0.280 246 K C 0.105 176.711 176.600 0.009 0.000 1.013 246 K CA 0.077 56.370 56.287 0.008 0.000 1.029 246 K CB 0.438 32.940 32.500 0.004 0.000 0.902 246 K HN 0.059 nan 8.250 nan 0.000 0.481 247 D N 3.799 124.203 120.400 0.007 0.000 2.443 247 D HA -0.056 4.605 4.640 0.035 0.000 0.239 247 D C 1.484 177.782 176.300 -0.004 0.000 1.136 247 D CA -0.199 53.801 54.000 0.001 0.000 0.879 247 D CB 0.656 41.454 40.800 -0.004 0.000 1.195 247 D HN 0.367 nan 8.370 nan 0.000 0.443 248 I N 2.865 123.429 120.570 -0.010 0.000 2.226 248 I HA -0.238 3.953 4.170 0.035 0.000 0.245 248 I C 2.386 178.491 176.117 -0.019 0.000 1.100 248 I CA 0.827 62.121 61.300 -0.010 0.000 1.374 248 I CB -1.116 36.877 38.000 -0.011 0.000 1.057 248 I HN 0.382 nan 8.210 nan 0.000 0.413 249 K N 1.252 121.629 120.400 -0.038 0.000 2.074 249 K HA -0.153 4.188 4.320 0.035 0.000 0.209 249 K C 2.257 178.845 176.600 -0.020 0.000 1.048 249 K CA 1.435 57.695 56.287 -0.044 0.000 0.926 249 K CB -0.729 31.734 32.500 -0.062 0.000 0.713 249 K HN 0.514 nan 8.250 nan 0.000 0.444 250 A N 0.060 122.873 122.820 -0.012 0.000 1.930 250 A HA 0.185 4.526 4.320 0.035 0.000 0.217 250 A C 2.495 180.081 177.584 0.005 0.000 1.175 250 A CA 1.852 53.889 52.037 -0.001 0.000 0.627 250 A CB -0.939 18.061 19.000 0.000 0.000 0.815 250 A HN 0.666 nan 8.150 nan 0.000 0.443 251 A N -0.959 121.862 122.820 0.002 0.000 1.897 251 A HA -0.037 4.304 4.320 0.035 0.000 0.215 251 A C 2.124 179.716 177.584 0.014 0.000 1.181 251 A CA 1.724 53.763 52.037 0.003 0.000 0.620 251 A CB -0.425 18.575 19.000 -0.000 0.000 0.821 251 A HN 0.395 nan 8.150 nan 0.000 0.443 252 M N -1.094 118.516 119.600 0.017 0.000 2.229 252 M HA -0.035 4.466 4.480 0.035 0.000 0.264 252 M C 2.067 178.393 176.300 0.044 0.000 1.063 252 M CA 1.035 56.354 55.300 0.031 0.000 1.114 252 M CB -1.123 31.484 32.600 0.012 0.000 1.387 252 M HN 0.441 nan 8.290 nan 0.000 0.420 253 L N 0.408 121.650 121.223 0.031 0.000 2.109 253 L HA 0.016 4.378 4.340 0.035 0.000 0.207 253 L C 2.468 179.372 176.870 0.057 0.000 1.086 253 L CA 1.610 56.474 54.840 0.039 0.000 0.760 253 L CB -0.707 41.366 42.059 0.022 0.000 0.910 253 L HN 0.219 nan 8.230 nan 0.000 0.437 254 A N -1.095 121.754 122.820 0.048 0.000 1.969 254 A HA -0.220 4.121 4.320 0.035 0.000 0.218 254 A C 2.300 179.933 177.584 0.082 0.000 1.169 254 A CA 1.585 53.656 52.037 0.057 0.000 0.635 254 A CB -0.593 18.425 19.000 0.030 0.000 0.810 254 A HN 0.571 nan 8.150 nan 0.000 0.445 255 E N -0.409 119.832 120.200 0.068 0.000 2.072 255 E HA -0.254 4.117 4.350 0.035 0.000 0.191 255 E C 2.241 178.990 176.600 0.247 0.000 0.985 255 E CA 1.284 57.740 56.400 0.093 0.000 0.801 255 E CB -0.083 29.689 29.700 0.121 0.000 0.750 255 E HN 0.408 nan 8.360 nan 0.000 0.452 256 R N 0.847 121.475 120.500 0.214 0.000 2.070 256 R HA -0.139 4.222 4.340 0.035 0.000 0.233 256 R C 2.477 178.903 176.300 0.211 0.000 1.137 256 R CA 2.908 59.142 56.100 0.224 0.000 0.945 256 R CB -0.904 29.474 30.300 0.130 0.000 0.845 256 R HN 0.106 nan 8.270 nan 0.000 0.430 257 K N -0.230 120.261 120.400 0.152 0.000 2.211 257 K HA -0.106 4.236 4.320 0.035 0.000 0.203 257 K C 2.110 178.786 176.600 0.126 0.000 1.050 257 K CA 1.530 57.886 56.287 0.116 0.000 0.945 257 K CB -1.158 31.392 32.500 0.083 0.000 0.732 257 K HN 0.410 nan 8.250 nan 0.000 0.451 258 F N 0.027 119.969 119.950 -0.013 0.000 2.084 258 F HA 0.006 4.552 4.527 0.033 0.000 0.296 258 F C 1.998 177.766 175.800 -0.053 0.000 1.111 258 F CA 1.636 59.581 58.000 -0.091 0.000 1.224 258 F CB -0.024 38.823 39.000 -0.256 0.000 0.991 258 F HN 0.170 nan 8.300 nan 0.000 0.471 259 F N 0.124 120.263 119.950 0.316 0.000 2.206 259 F HA -0.125 4.423 4.527 0.035 0.000 0.298 259 F C 2.165 178.030 175.800 0.109 0.000 1.090 259 F CA 0.888 59.022 58.000 0.224 0.000 1.323 259 F CB -0.534 38.583 39.000 0.195 0.000 1.028 259 F HN -0.065 nan 8.300 nan 0.000 0.492 260 L N -1.066 120.297 121.223 0.234 0.000 2.141 260 L HA -0.195 4.166 4.340 0.035 0.000 0.209 260 L C 2.259 179.167 176.870 0.064 0.000 1.094 260 L CA 1.103 56.021 54.840 0.130 0.000 0.763 260 L CB -0.475 41.644 42.059 0.100 0.000 0.908 260 L HN 0.050 nan 8.230 nan 0.000 0.437 261 S N -2.877 112.828 115.700 0.009 0.000 2.439 261 S HA -0.023 4.468 4.470 0.035 0.000 0.224 261 S C 0.864 175.383 174.600 -0.135 0.000 1.029 261 S CA -0.129 58.029 58.200 -0.069 0.000 0.946 261 S CB -0.156 62.982 63.200 -0.103 0.000 0.797 261 S HN 0.331 nan 8.310 nan 0.000 0.504 262 H N 3.269 122.175 119.070 -0.273 0.000 3.091 262 H HA 0.069 4.647 4.556 0.036 0.000 0.289 262 H C -2.099 173.096 175.328 -0.221 0.000 0.995 262 H CA -1.206 54.625 56.048 -0.363 0.000 1.461 262 H CB 1.056 30.495 29.762 -0.539 0.000 1.510 262 H HN 0.055 nan 8.280 nan 0.000 0.546 263 P HA -0.052 nan 4.420 nan 0.000 0.225 263 P C 0.687 177.987 177.300 0.001 0.000 1.148 263 P CA 1.136 64.180 63.100 -0.093 0.000 0.779 263 P CB 0.377 31.979 31.700 -0.163 0.000 0.780 264 A N -2.511 120.342 122.820 0.056 0.000 2.220 264 A HA 0.105 4.446 4.320 0.035 0.000 0.211 264 A C 1.240 178.868 177.584 0.073 0.000 1.176 264 A CA 0.376 52.386 52.037 -0.044 0.000 0.834 264 A CB -0.707 18.156 19.000 -0.229 0.000 0.868 264 A HN 0.206 nan 8.150 nan 0.000 0.488 265 Y N -2.206 118.244 120.300 0.251 0.000 2.426 265 Y HA 0.240 4.806 4.550 0.027 0.000 0.249 265 Y C 2.133 178.109 175.900 0.126 0.000 1.103 265 Y CA -0.375 57.818 58.100 0.156 0.000 1.256 265 Y CB 0.210 38.805 38.460 0.224 0.000 1.208 265 Y HN 0.146 nan 8.280 nan 0.000 0.519 266 R N 1.134 121.816 120.500 0.304 0.000 2.134 266 R HA -0.248 4.114 4.340 0.035 0.000 0.248 266 R C 2.298 178.699 176.300 0.169 0.000 1.143 266 R CA 2.433 58.658 56.100 0.209 0.000 0.957 266 R CB -0.470 29.925 30.300 0.158 0.000 0.867 266 R HN 0.532 nan 8.270 nan 0.000 0.441 267 H N -0.106 119.007 119.070 0.072 0.000 2.491 267 H HA -0.086 4.482 4.556 0.019 0.000 0.290 267 H C 1.545 176.891 175.328 0.029 0.000 1.050 267 H CA 1.516 57.589 56.048 0.042 0.000 1.309 267 H CB -0.311 29.472 29.762 0.035 0.000 1.392 267 H HN 0.533 nan 8.280 nan 0.000 0.554 268 I N -2.776 117.540 120.570 -0.424 0.000 3.927 268 I HA 0.554 4.745 4.170 0.035 0.000 0.332 268 I C 2.027 177.999 176.117 -0.242 0.000 1.485 268 I CA -0.051 61.037 61.300 -0.353 0.000 1.131 268 I CB 0.421 38.144 38.000 -0.462 0.000 1.092 268 I HN 0.073 nan 8.210 nan 0.000 0.410 269 A N 1.395 124.144 122.820 -0.119 0.000 1.948 269 A HA -0.235 4.107 4.320 0.035 0.000 0.220 269 A C 1.850 179.324 177.584 -0.184 0.000 1.177 269 A CA 2.203 54.193 52.037 -0.079 0.000 0.636 269 A CB -0.553 18.488 19.000 0.069 0.000 0.815 269 A HN 0.481 nan 8.150 nan 0.000 0.449 270 D N -1.343 118.948 120.400 -0.181 0.000 2.363 270 D HA 0.010 4.671 4.640 0.035 0.000 0.220 270 D C 1.797 177.807 176.300 -0.483 0.000 0.994 270 D CA 0.442 54.307 54.000 -0.224 0.000 0.890 270 D CB -0.074 40.649 40.800 -0.128 0.000 0.906 270 D HN 0.386 nan 8.370 nan 0.000 0.530 271 R N -0.782 119.388 120.500 -0.550 0.000 2.362 271 R HA 0.176 4.537 4.340 0.035 0.000 0.227 271 R C 0.276 176.157 176.300 -0.698 0.000 0.905 271 R CA -0.002 55.623 56.100 -0.791 0.000 1.067 271 R CB 0.639 30.723 30.300 -0.360 0.000 1.078 271 R HN 0.072 nan 8.270 nan 0.000 0.516 272 M N -0.246 118.990 119.600 -0.606 0.000 2.644 272 M HA 0.431 4.932 4.480 0.035 0.000 0.316 272 M C 0.358 176.337 176.300 -0.535 0.000 1.200 272 M CA -0.313 54.549 55.300 -0.730 0.000 0.944 272 M CB 1.520 33.275 32.600 -1.410 0.000 1.691 272 M HN 0.228 nan 8.290 nan 0.000 0.471 273 G N 0.821 109.337 108.800 -0.473 0.000 2.663 273 G HA2 -0.131 3.850 3.960 0.035 0.000 0.686 273 G HA3 -0.131 3.850 3.960 0.035 0.000 0.686 273 G C 0.155 175.079 174.900 0.039 0.000 1.246 273 G CA -0.281 44.783 45.100 -0.059 0.000 0.795 273 G HN 0.693 nan 8.290 nan 0.000 0.627 274 T N 1.651 116.256 114.554 0.085 0.000 2.777 274 T HA -0.013 4.358 4.350 0.035 0.000 0.266 274 T C -0.057 174.626 174.700 -0.027 0.000 1.040 274 T CA 2.281 64.431 62.100 0.083 0.000 1.141 274 T CB -0.696 68.251 68.868 0.132 0.000 0.868 274 T HN 0.440 nan 8.240 nan 0.000 0.444 275 P HA -0.145 nan 4.420 nan 0.000 0.218 275 P C 1.358 178.610 177.300 -0.079 0.000 1.148 275 P CA 1.063 64.105 63.100 -0.096 0.000 0.822 275 P CB -0.196 31.480 31.700 -0.040 0.000 0.784 276 H N -0.217 118.794 119.070 -0.098 0.000 2.363 276 H HA -0.067 4.510 4.556 0.035 0.000 0.301 276 H C 1.847 177.126 175.328 -0.081 0.000 1.074 276 H CA 1.015 57.009 56.048 -0.091 0.000 1.354 276 H CB -0.476 29.227 29.762 -0.099 0.000 1.397 276 H HN -0.045 nan 8.280 nan 0.000 0.516 277 L N 1.455 122.595 121.223 -0.138 0.000 2.042 277 L HA -0.179 4.182 4.340 0.035 0.000 0.210 277 L C 2.700 179.496 176.870 -0.124 0.000 1.076 277 L CA 1.889 56.667 54.840 -0.104 0.000 0.749 277 L CB -0.837 41.276 42.059 0.090 0.000 0.893 277 L HN 0.285 nan 8.230 nan 0.000 0.432 278 Q N -0.517 119.117 119.800 -0.278 0.000 2.084 278 Q HA -0.279 4.083 4.340 0.035 0.000 0.202 278 Q C 2.363 178.207 176.000 -0.260 0.000 0.978 278 Q CA 2.029 57.544 55.803 -0.480 0.000 0.844 278 Q CB -0.152 28.103 28.738 -0.804 0.000 0.898 278 Q HN 0.555 nan 8.270 nan 0.000 0.426 279 K N -0.459 119.796 120.400 -0.242 0.000 2.097 279 K HA -0.126 4.215 4.320 0.035 0.000 0.206 279 K C 1.878 178.361 176.600 -0.196 0.000 1.049 279 K CA 1.240 57.413 56.287 -0.191 0.000 0.933 279 K CB 0.094 32.497 32.500 -0.163 0.000 0.717 279 K HN 0.106 nan 8.250 nan 0.000 0.442 280 V N 1.649 121.394 119.914 -0.282 0.000 2.307 280 V HA -0.228 3.913 4.120 0.035 0.000 0.245 280 V C 2.247 178.272 176.094 -0.115 0.000 1.045 280 V CA 1.489 63.652 62.300 -0.228 0.000 1.024 280 V CB -0.297 31.341 31.823 -0.308 0.000 0.651 280 V HN 0.304 nan 8.190 nan 0.000 0.449 281 L N 0.282 121.460 121.223 -0.074 0.000 2.265 281 L HA -0.154 4.208 4.340 0.035 0.000 0.215 281 L C 2.255 179.114 176.870 -0.019 0.000 1.117 281 L CA 1.495 56.328 54.840 -0.012 0.000 0.782 281 L CB -0.656 41.450 42.059 0.080 0.000 0.914 281 L HN 0.422 nan 8.230 nan 0.000 0.441 282 N N -0.097 118.574 118.700 -0.048 0.000 2.109 282 N HA -0.175 4.586 4.740 0.035 0.000 0.188 282 N C 1.896 177.382 175.510 -0.041 0.000 1.034 282 N CA 1.148 54.170 53.050 -0.047 0.000 0.846 282 N CB 0.026 38.471 38.487 -0.070 0.000 1.010 282 N HN 0.212 nan 8.380 nan 0.000 0.425 283 Q N -0.282 119.487 119.800 -0.051 0.000 2.112 283 Q HA -0.193 4.169 4.340 0.035 0.000 0.206 283 Q C 1.290 177.272 176.000 -0.031 0.000 0.987 283 Q CA 1.867 57.645 55.803 -0.041 0.000 0.858 283 Q CB -0.558 28.151 28.738 -0.047 0.000 0.905 283 Q HN 0.598 nan 8.270 nan 0.000 0.420 284 Q N 0.000 119.781 119.800 -0.032 0.000 2.315 284 Q HA 0.000 4.361 4.340 0.035 0.000 0.214 284 Q CA 0.000 55.789 55.803 -0.024 0.000 1.022 284 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 284 Q HN 0.000 nan 8.270 nan 0.000 0.481