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 1z5m_1_A DATA FIRST_RESID 74 DATA SEQUENCE PRKKRPEDFK FGKILGEGSF STVVLARELA TSREYAIKIL EKRHIIKENK DATA SEQUENCE VPYVTRERDV MSRLDHPFFV KLYFTFQDDE KLYFGLSYAK NGELLKYIRK DATA SEQUENCE IGSFDETCTR FYTAEIVSAL EYLHGKGIIH RDLKPENILL NEDMHIQITD DATA SEQUENCE FGTAKVLXXX XXXXXXXXFV GTAQYVSPEL LTEKSACKSS DLWALGCIIY DATA SEQUENCE QLVAGLPPFR AGNEYLIFQK IIKLEYDFPE KFFPKARDLV EKLLVLDATK DATA SEQUENCE RLGCEEMEGY GPLKAHPFFE SVTWENLHQQ TPPKLT 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 74 P HA 0.000 nan 4.420 nan 0.000 0.216 74 P C 0.000 177.299 177.300 -0.002 0.000 1.155 74 P CA 0.000 63.111 63.100 0.018 0.000 0.800 74 P CB 0.000 31.723 31.700 0.038 0.000 0.726 75 R N 0.804 121.287 120.500 -0.028 0.000 2.449 75 R HA 0.401 4.740 4.340 -0.001 0.000 0.296 75 R C 0.322 176.575 176.300 -0.078 0.000 1.047 75 R CA 0.190 56.249 56.100 -0.067 0.000 1.018 75 R CB -0.580 29.655 30.300 -0.108 0.000 0.962 75 R HN 0.568 nan 8.270 nan 0.000 0.428 76 K N 2.719 123.078 120.400 -0.068 0.000 2.316 76 K HA 0.154 4.473 4.320 -0.001 0.000 0.289 76 K C -0.538 175.958 176.600 -0.174 0.000 1.070 76 K CA 0.044 56.298 56.287 -0.055 0.000 0.928 76 K CB 0.502 32.998 32.500 -0.005 0.000 1.039 76 K HN 0.652 nan 8.250 nan 0.000 0.480 77 K N 3.352 123.590 120.400 -0.270 0.000 2.219 77 K HA 0.279 4.599 4.320 -0.001 0.000 0.258 77 K C -0.099 175.958 176.600 -0.905 0.000 1.008 77 K CA -0.132 55.820 56.287 -0.559 0.000 0.928 77 K CB 0.770 32.869 32.500 -0.668 0.000 0.983 77 K HN 0.521 nan 8.250 nan 0.000 0.484 78 R N 1.158 121.127 120.500 -0.884 0.000 2.867 78 R HA 0.202 4.542 4.340 -0.001 0.000 0.268 78 R C -2.130 173.832 176.300 -0.563 0.000 1.014 78 R CA -2.052 53.577 56.100 -0.784 0.000 0.946 78 R CB 1.062 31.151 30.300 -0.352 0.000 1.208 78 R HN 0.298 nan 8.270 nan 0.000 0.477 79 P HA -0.144 nan 4.420 nan 0.000 0.218 79 P C 0.089 177.527 177.300 0.230 0.000 1.148 79 P CA 1.276 64.487 63.100 0.185 0.000 0.822 79 P CB 0.306 32.094 31.700 0.147 0.000 0.784 80 E N -0.885 119.335 120.200 0.035 0.000 2.409 80 E HA -0.121 4.229 4.350 -0.001 0.000 0.198 80 E C 1.205 177.743 176.600 -0.105 0.000 1.024 80 E CA 0.694 57.096 56.400 0.004 0.000 0.861 80 E CB -0.748 28.935 29.700 -0.029 0.000 0.788 80 E HN 0.271 nan 8.360 nan 0.000 0.521 81 D N -0.606 119.644 120.400 -0.250 0.000 2.363 81 D HA 0.014 4.653 4.640 -0.001 0.000 0.220 81 D C -0.380 175.466 176.300 -0.758 0.000 0.994 81 D CA 0.571 54.248 54.000 -0.538 0.000 0.890 81 D CB 0.181 40.493 40.800 -0.814 0.000 0.906 81 D HN 0.084 nan 8.370 nan 0.000 0.530 82 F N -0.067 119.764 119.950 -0.198 0.000 2.579 82 F HA 0.351 4.877 4.527 -0.001 0.000 0.324 82 F C 0.561 176.219 175.800 -0.237 0.000 1.058 82 F CA -1.174 56.645 58.000 -0.302 0.000 0.944 82 F CB 1.722 40.327 39.000 -0.658 0.000 1.245 82 F HN -0.527 nan 8.300 nan 0.000 0.477 83 K N 2.659 123.050 120.400 -0.016 0.000 2.473 83 K HA 0.441 4.760 4.320 -0.001 0.000 0.246 83 K C -1.501 175.107 176.600 0.013 0.000 1.011 83 K CA -0.295 56.016 56.287 0.040 0.000 0.984 83 K CB 0.289 32.811 32.500 0.036 0.000 1.250 83 K HN 0.430 nan 8.250 nan 0.000 0.454 84 F N 1.420 121.456 119.950 0.144 0.000 2.418 84 F HA 0.337 4.863 4.527 -0.001 0.000 0.341 84 F C 1.442 177.282 175.800 0.066 0.000 1.120 84 F CA 0.536 58.599 58.000 0.105 0.000 1.232 84 F CB 1.275 40.338 39.000 0.105 0.000 1.175 84 F HN 0.629 nan 8.300 nan 0.000 0.569 85 G N 1.190 110.126 108.800 0.226 0.000 3.286 85 G HA2 0.352 4.311 3.960 -0.001 0.000 0.166 85 G HA3 0.352 4.311 3.960 -0.001 0.000 0.166 85 G C -0.908 174.057 174.900 0.109 0.000 1.155 85 G CA -0.905 44.271 45.100 0.125 0.000 0.871 85 G HN 0.585 nan 8.290 nan 0.000 0.637 86 K N -0.240 120.201 120.400 0.068 0.000 2.276 86 K HA 0.335 4.654 4.320 -0.001 0.000 0.259 86 K C -0.419 176.220 176.600 0.065 0.000 1.001 86 K CA -0.259 56.064 56.287 0.061 0.000 0.927 86 K CB 1.117 33.648 32.500 0.053 0.000 0.969 86 K HN 0.253 nan 8.250 nan 0.000 0.490 87 I N 3.021 123.626 120.570 0.059 0.000 2.416 87 I HA -0.043 4.126 4.170 -0.001 0.000 0.288 87 I C 1.089 177.249 176.117 0.072 0.000 1.051 87 I CA -0.308 61.028 61.300 0.060 0.000 1.375 87 I CB 0.655 38.680 38.000 0.041 0.000 1.407 87 I HN 0.595 nan 8.210 nan 0.000 0.516 88 L N 5.742 127.018 121.223 0.089 0.000 2.354 88 L HA 0.349 4.688 4.340 -0.001 0.000 0.212 88 L C 0.957 177.890 176.870 0.106 0.000 1.091 88 L CA 0.062 54.972 54.840 0.117 0.000 0.828 88 L CB -0.130 42.026 42.059 0.161 0.000 0.973 88 L HN 0.767 nan 8.230 nan 0.000 0.461 89 G N -0.099 108.754 108.800 0.087 0.000 2.655 89 G HA2 0.441 4.400 3.960 -0.001 0.000 0.296 89 G HA3 0.441 4.400 3.960 -0.001 0.000 0.296 89 G C -1.595 173.338 174.900 0.056 0.000 1.485 89 G CA -0.500 44.646 45.100 0.076 0.000 0.869 89 G HN -0.055 nan 8.290 nan 0.000 0.540 90 E N 0.261 120.486 120.200 0.042 0.000 2.216 90 E HA 0.556 4.905 4.350 -0.001 0.000 0.260 90 E C 0.210 176.822 176.600 0.019 0.000 0.880 90 E CA -0.806 55.606 56.400 0.021 0.000 0.765 90 E CB 2.435 32.137 29.700 0.004 0.000 1.174 90 E HN 0.656 nan 8.360 nan 0.000 0.417 91 G N 0.616 109.428 108.800 0.020 0.000 2.753 91 G HA2 0.199 4.159 3.960 -0.001 0.000 0.285 91 G HA3 0.199 4.159 3.960 -0.001 0.000 0.285 91 G C 0.584 175.451 174.900 -0.055 0.000 1.344 91 G CA -0.428 44.682 45.100 0.016 0.000 1.050 91 G HN 0.392 nan 8.290 nan 0.000 0.532 92 S N -0.994 114.625 115.700 -0.135 0.000 2.436 92 S HA 0.039 4.508 4.470 -0.001 0.000 0.228 92 S C 1.194 175.445 174.600 -0.583 0.000 1.014 92 S CA 0.976 58.933 58.200 -0.405 0.000 0.950 92 S CB -0.181 62.644 63.200 -0.625 0.000 0.784 92 S HN 0.405 nan 8.310 nan 0.000 0.504 93 F N 1.470 121.458 119.950 0.063 0.000 2.706 93 F HA 0.364 4.890 4.527 -0.001 0.000 0.313 93 F C 0.898 176.715 175.800 0.029 0.000 1.096 93 F CA -0.426 57.603 58.000 0.048 0.000 1.219 93 F CB 0.357 39.306 39.000 -0.084 0.000 1.051 93 F HN 0.033 nan 8.300 nan 0.000 0.568 94 S N -1.705 114.062 115.700 0.112 0.000 2.625 94 S HA 0.796 5.265 4.470 -0.001 0.000 0.271 94 S C -0.672 173.937 174.600 0.016 0.000 1.161 94 S CA -0.745 57.484 58.200 0.049 0.000 0.820 94 S CB 2.409 65.647 63.200 0.063 0.000 1.137 94 S HN -0.142 nan 8.310 nan 0.000 0.470 95 T N 1.087 115.638 114.554 -0.006 0.000 3.011 95 T HA 0.518 4.867 4.350 -0.001 0.000 0.303 95 T C -1.034 173.678 174.700 0.020 0.000 0.997 95 T CA -0.547 61.554 62.100 0.001 0.000 1.007 95 T CB 1.418 70.270 68.868 -0.027 0.000 1.017 95 T HN 0.628 nan 8.240 nan 0.000 0.443 96 V N 3.914 123.863 119.914 0.058 0.000 2.383 96 V HA 0.519 4.638 4.120 -0.001 0.000 0.275 96 V C 0.003 176.155 176.094 0.097 0.000 1.036 96 V CA -0.523 61.832 62.300 0.091 0.000 0.889 96 V CB 1.279 33.176 31.823 0.124 0.000 0.985 96 V HN 0.735 nan 8.190 nan 0.000 0.459 97 V N 5.641 125.629 119.914 0.122 0.000 2.628 97 V HA 0.430 4.549 4.120 -0.001 0.000 0.306 97 V C -0.249 175.936 176.094 0.151 0.000 1.045 97 V CA -0.916 61.472 62.300 0.148 0.000 0.905 97 V CB 1.954 33.897 31.823 0.199 0.000 0.997 97 V HN 0.657 nan 8.190 nan 0.000 0.436 98 L N 4.224 125.489 121.223 0.071 0.000 2.418 98 L HA 0.669 5.009 4.340 -0.001 0.000 0.274 98 L C 0.289 177.166 176.870 0.012 0.000 1.135 98 L CA 0.262 55.058 54.840 -0.073 0.000 0.870 98 L CB 0.165 42.099 42.059 -0.207 0.000 1.154 98 L HN 0.875 nan 8.230 nan 0.000 0.462 99 A N 6.252 129.046 122.820 -0.042 0.000 2.365 99 A HA 0.774 5.094 4.320 -0.001 0.000 0.318 99 A C -0.597 177.008 177.584 0.036 0.000 1.091 99 A CA -0.822 51.136 52.037 -0.132 0.000 0.763 99 A CB 0.957 19.656 19.000 -0.502 0.000 1.248 99 A HN 0.757 nan 8.150 nan 0.000 0.442 100 R N 1.860 122.405 120.500 0.075 0.000 2.343 100 R HA 0.345 4.684 4.340 -0.001 0.000 0.320 100 R C -0.591 175.830 176.300 0.201 0.000 0.956 100 R CA -0.314 55.865 56.100 0.131 0.000 0.836 100 R CB 0.953 31.278 30.300 0.043 0.000 1.151 100 R HN 0.845 nan 8.270 nan 0.000 0.450 101 E N 4.993 125.345 120.200 0.253 0.000 2.265 101 E HA -0.016 4.333 4.350 -0.001 0.000 0.272 101 E C 0.707 177.236 176.600 -0.118 0.000 1.067 101 E CA -0.111 56.270 56.400 -0.031 0.000 0.900 101 E CB 0.691 30.458 29.700 0.111 0.000 1.017 101 E HN 0.710 nan 8.360 nan 0.000 0.431 102 L N 3.907 124.999 121.223 -0.218 0.000 2.079 102 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 102 L C 2.219 179.016 176.870 -0.122 0.000 1.081 102 L CA 1.446 56.199 54.840 -0.145 0.000 0.752 102 L CB -0.409 41.555 42.059 -0.157 0.000 0.896 102 L HN 0.618 nan 8.230 nan 0.000 0.433 103 A N -0.786 121.939 122.820 -0.158 0.000 2.119 103 A HA -0.092 4.228 4.320 -0.001 0.000 0.216 103 A C 2.154 179.696 177.584 -0.069 0.000 1.152 103 A CA 1.695 53.663 52.037 -0.115 0.000 0.708 103 A CB -0.418 18.497 19.000 -0.143 0.000 0.805 103 A HN 0.528 nan 8.150 nan 0.000 0.460 104 T N -5.702 108.822 114.554 -0.051 0.000 2.969 104 T HA 0.182 4.531 4.350 -0.001 0.000 0.258 104 T C 0.873 175.567 174.700 -0.011 0.000 0.962 104 T CA 1.370 63.460 62.100 -0.017 0.000 0.903 104 T CB -0.311 68.565 68.868 0.015 0.000 1.177 104 T HN 1.599 nan 8.240 nan 0.000 0.511 105 S N 0.301 115.994 115.700 -0.012 0.000 3.228 105 S HA -0.204 4.265 4.470 -0.001 0.000 0.282 105 S C 0.104 174.700 174.600 -0.006 0.000 1.286 105 S CA 0.538 58.735 58.200 -0.005 0.000 1.066 105 S CB -2.518 60.678 63.200 -0.007 0.000 1.277 105 S HN 0.891 nan 8.310 nan 0.000 0.661 106 R N 1.463 121.958 120.500 -0.009 0.000 2.539 106 R HA 0.513 4.852 4.340 -0.001 0.000 0.275 106 R C 0.245 176.472 176.300 -0.121 0.000 1.077 106 R CA -0.034 55.997 56.100 -0.115 0.000 1.097 106 R CB 0.402 30.566 30.300 -0.228 0.000 1.018 106 R HN 0.575 nan 8.270 nan 0.000 0.483 107 E N 1.796 121.877 120.200 -0.199 0.000 2.175 107 E HA 0.243 4.592 4.350 -0.001 0.000 0.278 107 E C -1.211 175.251 176.600 -0.230 0.000 0.969 107 E CA -0.392 55.941 56.400 -0.111 0.000 0.796 107 E CB 1.290 30.982 29.700 -0.013 0.000 1.104 107 E HN 0.361 nan 8.360 nan 0.000 0.395 108 Y N -0.037 120.291 120.300 0.046 0.000 2.545 108 Y HA 0.483 5.032 4.550 -0.001 0.000 0.348 108 Y C -0.225 175.685 175.900 0.017 0.000 1.002 108 Y CA -1.078 57.062 58.100 0.068 0.000 1.039 108 Y CB 2.009 40.526 38.460 0.094 0.000 1.271 108 Y HN 0.549 nan 8.280 nan 0.000 0.467 109 A N 3.696 126.684 122.820 0.280 0.000 2.444 109 A HA 0.569 4.888 4.320 -0.001 0.000 0.332 109 A C -0.691 176.997 177.584 0.173 0.000 1.430 109 A CA -0.420 51.740 52.037 0.204 0.000 0.975 109 A CB -0.871 18.305 19.000 0.294 0.000 1.147 109 A HN 0.688 nan 8.150 nan 0.000 0.524 110 I N 2.371 123.026 120.570 0.142 0.000 2.337 110 I HA 0.141 4.310 4.170 -0.001 0.000 0.291 110 I C 0.614 176.806 176.117 0.125 0.000 1.046 110 I CA -0.195 61.182 61.300 0.128 0.000 1.324 110 I CB 1.094 39.199 38.000 0.174 0.000 1.409 110 I HN 0.570 nan 8.210 nan 0.000 0.494 111 K N 7.323 127.777 120.400 0.090 0.000 2.339 111 K HA 0.469 4.788 4.320 -0.001 0.000 0.286 111 K C -0.801 175.722 176.600 -0.127 0.000 1.050 111 K CA -0.231 56.077 56.287 0.035 0.000 0.956 111 K CB 0.626 33.199 32.500 0.121 0.000 0.990 111 K HN 0.523 nan 8.250 nan 0.000 0.475 112 I N 6.216 126.686 120.570 -0.166 0.000 2.389 112 I HA 0.250 4.419 4.170 -0.001 0.000 0.288 112 I C -1.046 174.885 176.117 -0.309 0.000 0.999 112 I CA -0.992 60.094 61.300 -0.357 0.000 1.129 112 I CB 1.209 39.011 38.000 -0.331 0.000 1.288 112 I HN 0.367 nan 8.210 nan 0.000 0.444 113 L N 5.878 126.864 121.223 -0.396 0.000 2.365 113 L HA 0.417 4.756 4.340 -0.001 0.000 0.273 113 L C -0.053 176.690 176.870 -0.212 0.000 1.000 113 L CA -0.426 54.274 54.840 -0.234 0.000 0.819 113 L CB 1.785 43.705 42.059 -0.232 0.000 1.284 113 L HN 0.505 nan 8.230 nan 0.000 0.418 114 E N 2.387 122.540 120.200 -0.080 0.000 2.130 114 E HA 0.170 4.519 4.350 -0.001 0.000 0.284 114 E C 0.490 177.089 176.600 -0.001 0.000 1.018 114 E CA -0.245 56.127 56.400 -0.047 0.000 0.817 114 E CB 0.830 30.531 29.700 0.002 0.000 1.078 114 E HN 0.459 nan 8.360 nan 0.000 0.396 115 K N 3.071 123.453 120.400 -0.030 0.000 2.089 115 K HA -0.278 4.041 4.320 -0.001 0.000 0.210 115 K C 1.914 178.526 176.600 0.020 0.000 1.048 115 K CA 1.624 57.904 56.287 -0.012 0.000 0.926 115 K CB -0.046 32.448 32.500 -0.009 0.000 0.714 115 K HN 0.317 nan 8.250 nan 0.000 0.448 116 R N 0.729 121.252 120.500 0.040 0.000 2.082 116 R HA -0.174 4.165 4.340 -0.001 0.000 0.234 116 R C 2.130 178.497 176.300 0.112 0.000 1.136 116 R CA 2.007 58.143 56.100 0.061 0.000 0.935 116 R CB -0.895 29.437 30.300 0.054 0.000 0.842 116 R HN 0.433 nan 8.270 nan 0.000 0.430 117 H N -0.530 118.556 119.070 0.026 0.000 2.421 117 H HA -0.083 4.472 4.556 -0.001 0.000 0.298 117 H C 1.579 176.966 175.328 0.099 0.000 1.087 117 H CA 1.402 57.493 56.048 0.072 0.000 1.330 117 H CB 0.251 30.060 29.762 0.078 0.000 1.388 117 H HN 0.165 nan 8.280 nan 0.000 0.526 118 I N 0.976 121.547 120.570 0.001 0.000 2.202 118 I HA -0.249 3.920 4.170 -0.001 0.000 0.242 118 I C 2.604 178.652 176.117 -0.115 0.000 1.091 118 I CA 0.941 62.165 61.300 -0.126 0.000 1.368 118 I CB -0.931 37.020 38.000 -0.083 0.000 1.058 118 I HN 0.325 nan 8.210 nan 0.000 0.410 119 I N 1.302 121.848 120.570 -0.040 0.000 2.133 119 I HA -0.327 3.842 4.170 -0.001 0.000 0.238 119 I C 2.645 178.752 176.117 -0.016 0.000 1.074 119 I CA 1.527 62.812 61.300 -0.025 0.000 1.342 119 I CB -0.454 37.545 38.000 -0.001 0.000 1.053 119 I HN 0.241 nan 8.210 nan 0.000 0.404 120 K N 0.643 121.053 120.400 0.017 0.000 2.152 120 K HA -0.174 4.146 4.320 -0.001 0.000 0.206 120 K C 1.515 178.128 176.600 0.023 0.000 1.048 120 K CA 1.476 57.785 56.287 0.035 0.000 0.933 120 K CB -0.217 32.328 32.500 0.075 0.000 0.721 120 K HN 0.195 nan 8.250 nan 0.000 0.447 121 E N 1.149 121.340 120.200 -0.014 0.000 2.476 121 E HA 0.019 4.368 4.350 -0.001 0.000 0.191 121 E C -0.696 175.823 176.600 -0.136 0.000 1.064 121 E CA -0.047 56.326 56.400 -0.044 0.000 0.866 121 E CB -0.395 29.293 29.700 -0.019 0.000 0.952 121 E HN 0.430 nan 8.360 nan 0.000 0.492 122 N N 1.240 119.878 118.700 -0.103 0.000 2.688 122 N HA -0.171 4.568 4.740 -0.001 0.000 0.258 122 N C 0.351 175.774 175.510 -0.145 0.000 1.016 122 N CA 0.236 53.233 53.050 -0.087 0.000 0.747 122 N CB -0.064 38.399 38.487 -0.041 0.000 0.895 122 N HN -0.051 nan 8.380 nan 0.000 0.543 123 K N -0.273 120.001 120.400 -0.210 0.000 2.374 123 K HA 0.205 4.524 4.320 -0.001 0.000 0.202 123 K C 1.384 177.953 176.600 -0.051 0.000 1.040 123 K CA 0.033 56.169 56.287 -0.253 0.000 1.085 123 K CB 0.502 32.621 32.500 -0.635 0.000 0.873 123 K HN 0.144 nan 8.250 nan 0.000 0.539 124 V N 2.152 122.044 119.914 -0.036 0.000 2.278 124 V HA -0.238 3.881 4.120 -0.001 0.000 0.251 124 V C -0.839 175.262 176.094 0.011 0.000 1.062 124 V CA 2.119 64.413 62.300 -0.010 0.000 1.038 124 V CB -1.265 30.551 31.823 -0.011 0.000 0.646 124 V HN 0.144 nan 8.190 nan 0.000 0.447 125 P HA -0.175 nan 4.420 nan 0.000 0.216 125 P C 1.319 178.537 177.300 -0.137 0.000 1.150 125 P CA 1.700 64.756 63.100 -0.073 0.000 0.843 125 P CB -0.128 31.505 31.700 -0.112 0.000 0.787 126 Y N -1.678 118.545 120.300 -0.128 0.000 2.286 126 Y HA -0.085 4.464 4.550 -0.001 0.000 0.293 126 Y C 2.326 178.174 175.900 -0.087 0.000 1.124 126 Y CA 0.647 58.664 58.100 -0.138 0.000 1.178 126 Y CB -1.281 37.052 38.460 -0.212 0.000 1.010 126 Y HN -0.243 nan 8.280 nan 0.000 0.536 127 V N -0.919 119.048 119.914 0.087 0.000 2.379 127 V HA -0.240 3.879 4.120 -0.001 0.000 0.245 127 V C 2.133 178.285 176.094 0.096 0.000 1.044 127 V CA 2.278 64.641 62.300 0.106 0.000 1.036 127 V CB -1.031 30.837 31.823 0.076 0.000 0.664 127 V HN 0.398 nan 8.190 nan 0.000 0.453 128 T N 0.035 114.611 114.554 0.037 0.000 2.674 128 T HA -0.253 4.096 4.350 -0.001 0.000 0.265 128 T C 2.022 176.697 174.700 -0.043 0.000 1.039 128 T CA 1.992 64.094 62.100 0.002 0.000 1.150 128 T CB -0.270 68.585 68.868 -0.022 0.000 0.864 128 T HN 0.325 nan 8.240 nan 0.000 0.427 129 R N 1.496 121.953 120.500 -0.071 0.000 2.122 129 R HA -0.174 4.165 4.340 -0.001 0.000 0.236 129 R C 2.352 178.600 176.300 -0.087 0.000 1.129 129 R CA 2.421 58.459 56.100 -0.103 0.000 0.925 129 R CB -0.745 29.462 30.300 -0.155 0.000 0.850 129 R HN 0.587 nan 8.270 nan 0.000 0.431 130 E N -0.156 120.019 120.200 -0.041 0.000 2.086 130 E HA -0.338 4.011 4.350 -0.001 0.000 0.200 130 E C 2.175 178.695 176.600 -0.134 0.000 1.012 130 E CA 1.958 58.344 56.400 -0.023 0.000 0.812 130 E CB -0.241 29.500 29.700 0.068 0.000 0.743 130 E HN 0.400 nan 8.360 nan 0.000 0.453 131 R N 0.026 120.413 120.500 -0.188 0.000 2.092 131 R HA -0.132 4.207 4.340 -0.001 0.000 0.231 131 R C 1.505 177.656 176.300 -0.249 0.000 1.119 131 R CA 1.837 57.725 56.100 -0.354 0.000 0.970 131 R CB 0.007 30.080 30.300 -0.379 0.000 0.864 131 R HN 0.181 nan 8.270 nan 0.000 0.440 132 D N -0.404 119.892 120.400 -0.173 0.000 2.269 132 D HA -0.081 4.558 4.640 -0.001 0.000 0.208 132 D C 1.663 177.850 176.300 -0.188 0.000 0.963 132 D CA 0.634 54.542 54.000 -0.154 0.000 0.864 132 D CB 0.248 40.979 40.800 -0.115 0.000 0.936 132 D HN 0.083 nan 8.370 nan 0.000 0.505 133 V N 0.347 120.125 119.914 -0.227 0.000 2.426 133 V HA -0.080 4.039 4.120 -0.001 0.000 0.242 133 V C 2.214 178.066 176.094 -0.402 0.000 1.036 133 V CA 0.908 63.020 62.300 -0.313 0.000 1.044 133 V CB -0.230 31.373 31.823 -0.366 0.000 0.688 133 V HN 0.189 nan 8.190 nan 0.000 0.462 134 M N -0.296 119.073 119.600 -0.386 0.000 2.539 134 M HA -0.125 4.354 4.480 -0.001 0.000 0.261 134 M C 2.111 178.245 176.300 -0.276 0.000 1.069 134 M CA 1.192 56.275 55.300 -0.362 0.000 1.081 134 M CB -0.379 32.045 32.600 -0.293 0.000 1.412 134 M HN 0.298 nan 8.290 nan 0.000 0.482 135 S N 0.208 115.762 115.700 -0.242 0.000 2.388 135 S HA 0.031 4.500 4.470 -0.001 0.000 0.223 135 S C 1.744 176.249 174.600 -0.160 0.000 1.034 135 S CA 0.697 58.788 58.200 -0.181 0.000 0.963 135 S CB -0.052 63.057 63.200 -0.151 0.000 0.827 135 S HN 0.498 nan 8.310 nan 0.000 0.481 136 R N 0.620 121.010 120.500 -0.183 0.000 2.280 136 R HA 0.154 4.493 4.340 -0.001 0.000 0.207 136 R C -0.173 176.045 176.300 -0.137 0.000 1.043 136 R CA 0.401 56.406 56.100 -0.158 0.000 1.006 136 R CB -0.311 29.880 30.300 -0.182 0.000 0.885 136 R HN 0.311 nan 8.270 nan 0.000 0.467 137 L N 1.317 122.434 121.223 -0.177 0.000 2.276 137 L HA 0.217 4.556 4.340 -0.001 0.000 0.286 137 L C -0.476 176.393 176.870 -0.001 0.000 1.061 137 L CA -0.344 54.449 54.840 -0.078 0.000 0.807 137 L CB 1.256 43.121 42.059 -0.324 0.000 1.177 137 L HN -0.132 nan 8.230 nan 0.000 0.429 138 D N 2.078 122.545 120.400 0.113 0.000 2.552 138 D HA 0.219 4.858 4.640 -0.001 0.000 0.285 138 D C -1.004 175.213 176.300 -0.138 0.000 1.206 138 D CA -0.143 53.853 54.000 -0.008 0.000 0.826 138 D CB 0.329 41.125 40.800 -0.007 0.000 1.179 138 D HN 0.387 nan 8.370 nan 0.000 0.508 139 H N 1.704 120.599 119.070 -0.291 0.000 2.974 139 H HA 0.282 4.838 4.556 -0.002 0.000 0.366 139 H C -2.087 173.048 175.328 -0.322 0.000 1.155 139 H CA -1.510 54.233 56.048 -0.508 0.000 1.186 139 H CB 2.597 31.760 29.762 -0.998 0.000 1.799 139 H HN 0.028 nan 8.280 nan 0.000 0.541 140 P HA -0.112 nan 4.420 nan 0.000 0.221 140 P C 0.748 177.893 177.300 -0.258 0.000 1.145 140 P CA 0.910 63.655 63.100 -0.591 0.000 0.795 140 P CB 0.042 31.089 31.700 -1.087 0.000 0.775 141 F N -1.112 118.815 119.950 -0.039 0.000 2.693 141 F HA 0.295 4.821 4.527 -0.002 0.000 0.303 141 F C 0.666 176.159 175.800 -0.512 0.000 1.143 141 F CA -0.611 57.240 58.000 -0.249 0.000 1.389 141 F CB -0.900 37.887 39.000 -0.354 0.000 1.060 141 F HN -0.239 nan 8.300 nan 0.000 0.535 142 F N -1.552 118.565 119.950 0.277 0.000 2.565 142 F HA 0.484 5.011 4.527 -0.001 0.000 0.313 142 F C -0.019 175.896 175.800 0.192 0.000 1.091 142 F CA -1.774 56.379 58.000 0.256 0.000 0.915 142 F CB 1.178 40.310 39.000 0.220 0.000 1.208 142 F HN -0.515 nan 8.300 nan 0.000 0.453 143 V N 3.586 123.762 119.914 0.438 0.000 2.585 143 V HA 0.064 4.183 4.120 -0.001 0.000 0.296 143 V C 0.399 176.630 176.094 0.229 0.000 1.035 143 V CA -0.232 62.254 62.300 0.310 0.000 1.084 143 V CB 0.676 32.687 31.823 0.312 0.000 0.953 143 V HN 0.530 nan 8.190 nan 0.000 0.483 144 K N 3.871 124.361 120.400 0.150 0.000 2.118 144 K HA 0.429 4.748 4.320 -0.001 0.000 0.267 144 K C -0.913 175.636 176.600 -0.085 0.000 0.991 144 K CA -0.786 55.473 56.287 -0.048 0.000 0.916 144 K CB 1.597 33.955 32.500 -0.236 0.000 1.041 144 K HN 0.485 nan 8.250 nan 0.000 0.455 145 L N 4.595 125.694 121.223 -0.207 0.000 2.262 145 L HA 0.237 4.576 4.340 -0.001 0.000 0.288 145 L C -0.272 176.441 176.870 -0.262 0.000 1.035 145 L CA 0.175 54.907 54.840 -0.180 0.000 0.820 145 L CB 0.643 42.569 42.059 -0.221 0.000 1.204 145 L HN 0.649 nan 8.230 nan 0.000 0.424 146 Y N 5.272 125.489 120.300 -0.139 0.000 2.301 146 Y HA 0.271 4.820 4.550 -0.002 0.000 0.295 146 Y C 0.256 176.181 175.900 0.042 0.000 1.119 146 Y CA 0.909 58.988 58.100 -0.036 0.000 1.162 146 Y CB 0.105 38.596 38.460 0.051 0.000 1.046 146 Y HN 0.618 nan 8.280 nan 0.000 0.538 147 F N -2.678 117.397 119.950 0.207 0.000 2.779 147 F HA 0.680 5.206 4.527 -0.001 0.000 0.316 147 F C -0.765 175.157 175.800 0.204 0.000 1.164 147 F CA -1.279 56.833 58.000 0.186 0.000 0.924 147 F CB 1.245 40.376 39.000 0.218 0.000 1.348 147 F HN -0.272 nan 8.300 nan 0.000 0.467 148 T N -0.620 114.253 114.554 0.531 0.000 2.864 148 T HA 0.881 5.230 4.350 -0.001 0.000 0.299 148 T C -1.314 173.711 174.700 0.541 0.000 1.166 148 T CA -0.743 61.625 62.100 0.447 0.000 1.007 148 T CB 2.376 71.490 68.868 0.410 0.000 1.219 148 T HN 1.656 nan 8.240 nan 0.000 0.506 149 F N -1.280 118.902 119.950 0.387 0.000 2.842 149 F HA 0.725 5.251 4.527 -0.001 0.000 0.319 149 F C -1.732 174.259 175.800 0.318 0.000 1.159 149 F CA -1.253 56.913 58.000 0.277 0.000 0.902 149 F CB 1.242 40.359 39.000 0.194 0.000 1.311 149 F HN 0.938 nan 8.300 nan 0.000 0.453 150 Q N 0.594 120.700 119.800 0.509 0.000 2.418 150 Q HA 0.621 4.960 4.340 -0.001 0.000 0.282 150 Q C -2.180 174.067 176.000 0.412 0.000 1.044 150 Q CA -0.937 55.121 55.803 0.426 0.000 0.813 150 Q CB 3.299 32.165 28.738 0.214 0.000 1.428 150 Q HN 0.763 nan 8.270 nan 0.000 0.402 151 D N 0.334 120.982 120.400 0.413 0.000 2.666 151 D HA 0.190 4.829 4.640 -0.001 0.000 0.252 151 D C 0.054 176.460 176.300 0.177 0.000 1.143 151 D CA -0.368 53.811 54.000 0.298 0.000 1.096 151 D CB 0.366 41.386 40.800 0.367 0.000 1.260 151 D HN 0.508 nan 8.370 nan 0.000 0.633 152 D N -0.790 119.688 120.400 0.132 0.000 2.133 152 D HA -0.139 4.500 4.640 -0.001 0.000 0.195 152 D C 0.907 177.244 176.300 0.062 0.000 0.997 152 D CA 1.378 55.428 54.000 0.084 0.000 0.840 152 D CB 0.240 41.081 40.800 0.068 0.000 0.947 152 D HN 0.478 nan 8.370 nan 0.000 0.452 153 E N -1.097 119.137 120.200 0.055 0.000 2.630 153 E HA 0.166 4.516 4.350 -0.001 0.000 0.218 153 E C -0.224 176.359 176.600 -0.028 0.000 0.977 153 E CA 0.007 56.417 56.400 0.016 0.000 1.038 153 E CB 1.108 30.813 29.700 0.008 0.000 1.051 153 E HN 0.102 nan 8.360 nan 0.000 0.487 154 K N 0.692 121.069 120.400 -0.037 0.000 2.532 154 K HA 0.474 4.793 4.320 -0.001 0.000 0.265 154 K C -1.096 175.373 176.600 -0.220 0.000 0.948 154 K CA -0.588 55.575 56.287 -0.208 0.000 0.842 154 K CB 2.346 34.583 32.500 -0.439 0.000 1.392 154 K HN -0.130 nan 8.250 nan 0.000 0.436 155 L N 2.237 123.236 121.223 -0.374 0.000 2.322 155 L HA 0.534 4.873 4.340 -0.001 0.000 0.279 155 L C -1.102 175.360 176.870 -0.680 0.000 1.036 155 L CA -0.818 53.801 54.840 -0.369 0.000 0.807 155 L CB 0.603 42.424 42.059 -0.396 0.000 1.226 155 L HN 0.517 nan 8.230 nan 0.000 0.433 156 Y N 1.808 121.763 120.300 -0.574 0.000 2.373 156 Y HA 0.528 5.077 4.550 -0.001 0.000 0.336 156 Y C -0.746 174.843 175.900 -0.518 0.000 0.979 156 Y CA -0.611 57.097 58.100 -0.653 0.000 1.080 156 Y CB 1.874 39.727 38.460 -1.012 0.000 1.190 156 Y HN 0.238 nan 8.280 nan 0.000 0.446 157 F N 1.532 121.399 119.950 -0.138 0.000 2.449 157 F HA 0.542 5.068 4.527 -0.001 0.000 0.342 157 F C 0.623 176.259 175.800 -0.274 0.000 1.127 157 F CA -1.940 55.957 58.000 -0.173 0.000 0.975 157 F CB 1.769 40.715 39.000 -0.090 0.000 1.146 157 F HN 0.597 nan 8.300 nan 0.000 0.444 158 G N 5.308 113.828 108.800 -0.466 0.000 2.356 158 G HA2 0.537 4.496 3.960 -0.001 0.000 0.300 158 G HA3 0.537 4.496 3.960 -0.001 0.000 0.300 158 G C -0.512 174.202 174.900 -0.309 0.000 1.107 158 G CA -0.295 44.298 45.100 -0.846 0.000 0.960 158 G HN 0.524 nan 8.290 nan 0.000 0.418 159 L N 1.302 122.562 121.223 0.062 0.000 2.304 159 L HA 0.469 4.808 4.340 -0.001 0.000 0.268 159 L C 0.652 177.784 176.870 0.436 0.000 1.010 159 L CA -1.076 53.922 54.840 0.264 0.000 0.813 159 L CB 1.642 43.833 42.059 0.220 0.000 1.315 159 L HN 0.305 nan 8.230 nan 0.000 0.445 160 S N 0.029 116.008 115.700 0.466 0.000 2.533 160 S HA 0.054 4.523 4.470 -0.001 0.000 0.282 160 S C -0.662 174.148 174.600 0.350 0.000 1.304 160 S CA -0.076 58.384 58.200 0.433 0.000 1.063 160 S CB -0.104 63.315 63.200 0.366 0.000 0.881 160 S HN 0.320 nan 8.310 nan 0.000 0.493 161 Y N 3.301 123.694 120.300 0.156 0.000 2.504 161 Y HA 0.449 4.998 4.550 -0.001 0.000 0.351 161 Y C 0.061 176.034 175.900 0.121 0.000 0.988 161 Y CA -2.033 56.141 58.100 0.123 0.000 1.239 161 Y CB -0.242 38.260 38.460 0.070 0.000 1.128 161 Y HN 0.663 nan 8.280 nan 0.000 0.525 162 A N 7.512 130.311 122.820 -0.036 0.000 2.666 162 A HA 0.225 4.544 4.320 -0.001 0.000 0.312 162 A C 1.527 178.886 177.584 -0.375 0.000 1.471 162 A CA -0.496 51.468 52.037 -0.121 0.000 1.134 162 A CB -0.191 18.842 19.000 0.054 0.000 1.129 162 A HN 0.842 nan 8.150 nan 0.000 0.539 163 K N 1.555 121.557 120.400 -0.663 0.000 2.097 163 K HA -0.196 4.123 4.320 -0.001 0.000 0.214 163 K C 0.859 177.360 176.600 -0.164 0.000 1.052 163 K CA 1.826 57.746 56.287 -0.612 0.000 0.932 163 K CB -0.018 32.277 32.500 -0.343 0.000 0.716 163 K HN 0.732 nan 8.250 nan 0.000 0.455 164 N N 0.160 118.833 118.700 -0.045 0.000 2.461 164 N HA -0.009 4.730 4.740 -0.001 0.000 0.188 164 N C 1.043 176.661 175.510 0.180 0.000 1.134 164 N CA 0.879 53.990 53.050 0.102 0.000 0.878 164 N CB 0.349 38.903 38.487 0.112 0.000 0.972 164 N HN 0.365 nan 8.380 nan 0.000 0.456 165 G N 1.257 110.128 108.800 0.118 0.000 2.569 165 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.259 165 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.259 165 G C -0.558 174.443 174.900 0.168 0.000 1.263 165 G CA -0.428 44.760 45.100 0.147 0.000 0.928 165 G HN 0.344 nan 8.290 nan 0.000 0.572 166 E N 0.009 120.300 120.200 0.151 0.000 2.392 166 E HA 0.250 4.599 4.350 -0.001 0.000 0.264 166 E C 1.407 178.125 176.600 0.197 0.000 1.024 166 E CA -0.152 56.330 56.400 0.138 0.000 0.903 166 E CB 1.153 30.911 29.700 0.097 0.000 0.963 166 E HN 0.537 nan 8.360 nan 0.000 0.432 167 L N 4.601 125.916 121.223 0.153 0.000 2.275 167 L HA -0.116 4.223 4.340 -0.001 0.000 0.215 167 L C 1.721 178.696 176.870 0.176 0.000 1.119 167 L CA 1.240 56.187 54.840 0.178 0.000 0.790 167 L CB -0.260 41.826 42.059 0.045 0.000 0.919 167 L HN 0.596 nan 8.230 nan 0.000 0.443 168 L N -0.503 120.783 121.223 0.105 0.000 2.131 168 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 168 L C 2.401 179.311 176.870 0.067 0.000 1.092 168 L CA 1.674 56.560 54.840 0.076 0.000 0.759 168 L CB -0.664 41.433 42.059 0.062 0.000 0.903 168 L HN 0.231 nan 8.230 nan 0.000 0.435 169 K N -1.351 119.068 120.400 0.031 0.000 2.057 169 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 169 K C 2.121 178.614 176.600 -0.178 0.000 1.049 169 K CA 1.782 58.008 56.287 -0.102 0.000 0.931 169 K CB -0.440 31.935 32.500 -0.208 0.000 0.714 169 K HN 0.361 nan 8.250 nan 0.000 0.440 170 Y N 1.184 121.529 120.300 0.076 0.000 2.242 170 Y HA -0.093 4.457 4.550 -0.001 0.000 0.291 170 Y C 2.237 178.272 175.900 0.225 0.000 1.137 170 Y CA 0.781 58.946 58.100 0.108 0.000 1.181 170 Y CB -0.399 38.118 38.460 0.094 0.000 0.989 170 Y HN -0.043 nan 8.280 nan 0.000 0.527 171 I N -0.194 120.587 120.570 0.353 0.000 2.179 171 I HA -0.332 3.837 4.170 -0.001 0.000 0.242 171 I C 2.363 178.582 176.117 0.170 0.000 1.088 171 I CA 1.543 63.010 61.300 0.277 0.000 1.357 171 I CB -0.393 37.641 38.000 0.057 0.000 1.051 171 I HN 0.143 nan 8.210 nan 0.000 0.409 172 R N 0.657 121.212 120.500 0.093 0.000 2.073 172 R HA -0.160 4.179 4.340 -0.001 0.000 0.229 172 R C 2.350 178.671 176.300 0.035 0.000 1.120 172 R CA 1.209 57.340 56.100 0.051 0.000 0.967 172 R CB -0.284 30.029 30.300 0.023 0.000 0.862 172 R HN 0.313 nan 8.270 nan 0.000 0.436 173 K N 1.663 122.066 120.400 0.004 0.000 2.009 173 K HA -0.150 4.169 4.320 -0.001 0.000 0.210 173 K C 2.022 178.634 176.600 0.019 0.000 1.049 173 K CA 1.846 58.117 56.287 -0.026 0.000 0.929 173 K CB -0.153 32.272 32.500 -0.126 0.000 0.714 173 K HN 0.311 nan 8.250 nan 0.000 0.440 174 I N -3.270 117.341 120.570 0.067 0.000 3.578 174 I HA 0.230 4.400 4.170 -0.001 0.000 0.295 174 I C 1.126 177.298 176.117 0.093 0.000 1.280 174 I CA 0.873 62.212 61.300 0.066 0.000 1.347 174 I CB 0.356 38.375 38.000 0.032 0.000 1.051 174 I HN 0.499 nan 8.210 nan 0.000 0.460 175 G N 1.995 110.864 108.800 0.116 0.000 4.165 175 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.211 175 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.211 175 G C 0.280 175.269 174.900 0.147 0.000 1.469 175 G CA 0.252 45.415 45.100 0.105 0.000 0.964 175 G HN 0.917 nan 8.290 nan 0.000 0.613 176 S N -0.500 115.328 115.700 0.213 0.000 2.672 176 S HA 0.797 5.267 4.470 -0.001 0.000 0.271 176 S C -1.256 173.653 174.600 0.515 0.000 1.171 176 S CA -0.865 57.499 58.200 0.272 0.000 0.817 176 S CB 2.011 65.280 63.200 0.116 0.000 1.150 176 S HN 0.873 nan 8.310 nan 0.000 0.478 177 F N 2.214 122.209 119.950 0.075 0.000 2.458 177 F HA 0.540 5.066 4.527 -0.001 0.000 0.330 177 F C 0.555 176.480 175.800 0.208 0.000 1.082 177 F CA -1.390 56.684 58.000 0.124 0.000 0.995 177 F CB 1.063 40.151 39.000 0.145 0.000 1.170 177 F HN 0.780 nan 8.300 nan 0.000 0.478 178 D N -0.057 120.514 120.400 0.285 0.000 2.377 178 D HA 0.043 4.683 4.640 -0.001 0.000 0.245 178 D C 0.866 177.260 176.300 0.156 0.000 1.196 178 D CA -0.368 53.763 54.000 0.218 0.000 0.962 178 D CB 0.359 41.190 40.800 0.052 0.000 1.127 178 D HN 0.734 nan 8.370 nan 0.000 0.471 179 E N -0.504 119.518 120.200 -0.297 0.000 2.160 179 E HA -0.206 4.143 4.350 -0.001 0.000 0.195 179 E C 1.331 177.825 176.600 -0.176 0.000 0.991 179 E CA 1.529 57.559 56.400 -0.617 0.000 0.810 179 E CB -0.021 29.007 29.700 -1.119 0.000 0.742 179 E HN 0.571 nan 8.360 nan 0.000 0.466 180 T N -0.193 114.288 114.554 -0.121 0.000 2.737 180 T HA -0.162 4.187 4.350 -0.001 0.000 0.265 180 T C 1.995 176.723 174.700 0.046 0.000 1.038 180 T CA 1.283 63.339 62.100 -0.074 0.000 1.144 180 T CB -0.436 68.376 68.868 -0.093 0.000 0.866 180 T HN 0.347 nan 8.240 nan 0.000 0.434 181 C N 1.679 121.051 119.300 0.121 0.000 2.446 181 C HA -0.046 4.414 4.460 -0.001 0.000 0.277 181 C C 3.089 178.423 174.990 0.573 0.000 1.275 181 C CA 0.934 60.140 59.018 0.313 0.000 1.727 181 C CB -1.423 26.409 27.740 0.154 0.000 2.010 181 C HN 0.603 nan 8.230 nan 0.000 0.486 182 T N 0.447 115.311 114.554 0.517 0.000 2.708 182 T HA -0.220 4.129 4.350 -0.001 0.000 0.266 182 T C 1.995 176.973 174.700 0.463 0.000 1.037 182 T CA 1.483 63.913 62.100 0.549 0.000 1.146 182 T CB -0.297 68.926 68.868 0.592 0.000 0.865 182 T HN 0.577 nan 8.240 nan 0.000 0.435 183 R N -0.236 120.407 120.500 0.239 0.000 2.092 183 R HA -0.027 4.312 4.340 -0.001 0.000 0.231 183 R C 2.251 178.587 176.300 0.061 0.000 1.119 183 R CA 1.088 57.146 56.100 -0.070 0.000 0.970 183 R CB -0.395 29.579 30.300 -0.543 0.000 0.864 183 R HN 0.416 nan 8.270 nan 0.000 0.440 184 F N 0.220 120.122 119.950 -0.080 0.000 2.113 184 F HA -0.194 4.332 4.527 -0.002 0.000 0.297 184 F C 1.421 177.066 175.800 -0.258 0.000 1.103 184 F CA 1.507 59.370 58.000 -0.228 0.000 1.248 184 F CB -0.386 38.413 39.000 -0.336 0.000 0.999 184 F HN -0.010 nan 8.300 nan 0.000 0.475 185 Y N 0.333 120.717 120.300 0.139 0.000 2.293 185 Y HA -0.158 4.391 4.550 -0.001 0.000 0.291 185 Y C 2.667 178.549 175.900 -0.030 0.000 1.137 185 Y CA 1.796 59.905 58.100 0.015 0.000 1.202 185 Y CB -1.210 37.378 38.460 0.213 0.000 0.990 185 Y HN 0.020 nan 8.280 nan 0.000 0.537 186 T N -0.307 114.392 114.554 0.243 0.000 2.777 186 T HA -0.188 4.161 4.350 -0.001 0.000 0.266 186 T C 2.250 177.077 174.700 0.212 0.000 1.040 186 T CA 1.256 63.544 62.100 0.314 0.000 1.141 186 T CB -0.566 68.654 68.868 0.586 0.000 0.868 186 T HN 0.432 nan 8.240 nan 0.000 0.444 187 A N 1.709 124.569 122.820 0.066 0.000 1.940 187 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 187 A C 2.211 179.673 177.584 -0.204 0.000 1.176 187 A CA 1.511 53.409 52.037 -0.231 0.000 0.631 187 A CB -0.481 18.110 19.000 -0.682 0.000 0.814 187 A HN 0.543 nan 8.150 nan 0.000 0.446 188 E N -0.368 119.553 120.200 -0.465 0.000 2.110 188 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 188 E C 1.926 178.231 176.600 -0.491 0.000 0.988 188 E CA 1.211 57.173 56.400 -0.730 0.000 0.804 188 E CB -0.296 28.709 29.700 -1.158 0.000 0.745 188 E HN 0.735 nan 8.360 nan 0.000 0.458 189 I N 0.750 121.176 120.570 -0.239 0.000 2.202 189 I HA -0.234 3.936 4.170 -0.001 0.000 0.242 189 I C 2.445 178.558 176.117 -0.007 0.000 1.091 189 I CA 0.748 61.981 61.300 -0.111 0.000 1.368 189 I CB -0.279 37.710 38.000 -0.019 0.000 1.058 189 I HN -0.050 nan 8.210 nan 0.000 0.410 190 V N 0.338 120.303 119.914 0.085 0.000 2.332 190 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 190 V C 2.515 178.654 176.094 0.075 0.000 1.055 190 V CA 2.214 64.609 62.300 0.159 0.000 1.038 190 V CB -0.639 31.274 31.823 0.151 0.000 0.651 190 V HN 0.382 nan 8.190 nan 0.000 0.450 191 S N 0.094 115.880 115.700 0.145 0.000 2.402 191 S HA -0.100 4.369 4.470 -0.001 0.000 0.229 191 S C 2.113 176.737 174.600 0.040 0.000 1.021 191 S CA 1.292 59.582 58.200 0.151 0.000 0.974 191 S CB -0.334 63.110 63.200 0.407 0.000 0.800 191 S HN 0.663 nan 8.310 nan 0.000 0.484 192 A N 1.020 123.864 122.820 0.041 0.000 1.975 192 A HA 0.216 4.535 4.320 -0.001 0.000 0.215 192 A C 2.018 179.655 177.584 0.088 0.000 1.170 192 A CA 0.594 52.618 52.037 -0.022 0.000 0.656 192 A CB -0.448 18.403 19.000 -0.248 0.000 0.821 192 A HN 0.426 nan 8.150 nan 0.000 0.449 193 L N -0.711 120.479 121.223 -0.055 0.000 2.093 193 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 193 L C 2.582 179.113 176.870 -0.565 0.000 1.085 193 L CA 1.558 56.250 54.840 -0.246 0.000 0.755 193 L CB -0.364 41.609 42.059 -0.142 0.000 0.904 193 L HN 0.564 nan 8.230 nan 0.000 0.435 194 E N -0.315 119.423 120.200 -0.770 0.000 2.077 194 E HA -0.292 4.057 4.350 -0.001 0.000 0.193 194 E C 2.160 178.505 176.600 -0.426 0.000 0.989 194 E CA 1.475 57.196 56.400 -1.132 0.000 0.800 194 E CB -0.112 29.002 29.700 -0.976 0.000 0.746 194 E HN 0.435 nan 8.360 nan 0.000 0.452 195 Y N 0.780 120.887 120.300 -0.323 0.000 2.133 195 Y HA -0.216 4.333 4.550 -0.001 0.000 0.287 195 Y C 2.137 177.973 175.900 -0.107 0.000 1.134 195 Y CA 1.628 59.612 58.100 -0.193 0.000 1.133 195 Y CB -0.546 37.752 38.460 -0.270 0.000 0.987 195 Y HN 0.129 nan 8.280 nan 0.000 0.502 196 L N 0.030 121.221 121.223 -0.052 0.000 2.012 196 L HA -0.257 4.083 4.340 -0.001 0.000 0.210 196 L C 2.344 179.205 176.870 -0.016 0.000 1.073 196 L CA 2.235 57.022 54.840 -0.089 0.000 0.748 196 L CB -0.981 41.167 42.059 0.150 0.000 0.891 196 L HN 0.385 nan 8.230 nan 0.000 0.431 197 H N -1.764 117.273 119.070 -0.056 0.000 2.456 197 H HA -0.061 4.494 4.556 -0.001 0.000 0.296 197 H C 2.010 177.285 175.328 -0.087 0.000 1.079 197 H CA 0.429 56.467 56.048 -0.017 0.000 1.322 197 H CB -0.141 29.681 29.762 0.100 0.000 1.388 197 H HN 0.543 nan 8.280 nan 0.000 0.538 198 G N 0.886 109.646 108.800 -0.067 0.000 2.471 198 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.219 198 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.219 198 G C 1.461 176.250 174.900 -0.185 0.000 1.125 198 G CA 0.330 45.348 45.100 -0.137 0.000 0.775 198 G HN 0.235 nan 8.290 nan 0.000 0.548 199 K N 0.116 120.368 120.400 -0.247 0.000 2.374 199 K HA 0.191 4.511 4.320 -0.001 0.000 0.196 199 K C 1.312 177.831 176.600 -0.135 0.000 1.023 199 K CA 0.455 56.603 56.287 -0.232 0.000 1.103 199 K CB 0.537 32.838 32.500 -0.332 0.000 0.848 199 K HN 0.336 nan 8.250 nan 0.000 0.528 200 G N 2.258 111.010 108.800 -0.080 0.000 2.248 200 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.263 200 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.263 200 G C -0.162 174.718 174.900 -0.033 0.000 1.082 200 G CA -0.148 44.924 45.100 -0.047 0.000 0.863 200 G HN 0.267 nan 8.290 nan 0.000 0.495 201 I N 0.101 120.674 120.570 0.006 0.000 2.465 201 I HA 0.527 4.696 4.170 -0.001 0.000 0.291 201 I C 0.356 176.572 176.117 0.165 0.000 1.014 201 I CA -1.182 60.142 61.300 0.039 0.000 1.093 201 I CB 1.850 39.838 38.000 -0.020 0.000 1.267 201 I HN -0.010 nan 8.210 nan 0.000 0.431 202 I N 5.105 125.761 120.570 0.144 0.000 2.330 202 I HA 0.177 4.346 4.170 -0.001 0.000 0.289 202 I C 1.298 177.572 176.117 0.262 0.000 1.001 202 I CA -0.493 60.929 61.300 0.204 0.000 1.193 202 I CB 1.185 39.252 38.000 0.111 0.000 1.345 202 I HN 0.698 nan 8.210 nan 0.000 0.461 203 H N 7.522 126.750 119.070 0.262 0.000 2.353 203 H HA -0.077 4.478 4.556 -0.001 0.000 0.300 203 H C 1.058 176.492 175.328 0.176 0.000 1.090 203 H CA 1.857 58.020 56.048 0.191 0.000 1.327 203 H CB 0.407 30.244 29.762 0.124 0.000 1.383 203 H HN 0.601 nan 8.280 nan 0.000 0.508 204 R N -0.536 120.206 120.500 0.403 0.000 4.010 204 R HA -0.200 4.139 4.340 -0.001 0.000 0.409 204 R C -0.407 176.216 176.300 0.537 0.000 1.120 204 R CA 1.205 57.559 56.100 0.424 0.000 1.244 204 R CB -1.466 29.144 30.300 0.516 0.000 1.799 204 R HN 0.363 nan 8.270 nan 0.000 0.559 205 D N -0.167 120.599 120.400 0.611 0.000 3.120 205 D HA 0.131 4.770 4.640 -0.001 0.000 0.331 205 D C -0.999 175.464 176.300 0.271 0.000 1.595 205 D CA -0.378 53.916 54.000 0.490 0.000 0.771 205 D CB 0.285 41.402 40.800 0.529 0.000 1.274 205 D HN 0.045 nan 8.370 nan 0.000 0.503 206 L N 2.095 123.344 121.223 0.044 0.000 2.416 206 L HA 0.413 4.752 4.340 -0.001 0.000 0.272 206 L C -0.088 176.584 176.870 -0.329 0.000 1.161 206 L CA 0.746 55.399 54.840 -0.311 0.000 0.845 206 L CB 0.120 42.026 42.059 -0.255 0.000 1.119 206 L HN 0.210 nan 8.230 nan 0.000 0.464 207 K N 2.513 122.670 120.400 -0.404 0.000 2.685 207 K HA 0.356 4.675 4.320 -0.001 0.000 0.290 207 K C -2.839 173.567 176.600 -0.324 0.000 1.018 207 K CA -1.397 54.499 56.287 -0.651 0.000 0.860 207 K CB 0.634 32.706 32.500 -0.714 0.000 1.498 207 K HN 0.071 nan 8.250 nan 0.000 0.390 208 P HA -0.142 nan 4.420 nan 0.000 0.223 208 P C 0.082 177.365 177.300 -0.027 0.000 1.144 208 P CA 1.300 64.347 63.100 -0.090 0.000 0.783 208 P CB 0.169 31.850 31.700 -0.032 0.000 0.771 209 E N -1.626 118.559 120.200 -0.025 0.000 2.299 209 E HA -0.030 4.319 4.350 -0.001 0.000 0.193 209 E C 1.407 178.025 176.600 0.031 0.000 0.998 209 E CA 0.553 56.969 56.400 0.026 0.000 0.851 209 E CB -0.459 29.271 29.700 0.049 0.000 0.795 209 E HN 0.207 nan 8.360 nan 0.000 0.492 210 N N -0.094 118.601 118.700 -0.009 0.000 2.325 210 N HA 0.112 4.851 4.740 -0.001 0.000 0.182 210 N C -0.267 175.246 175.510 0.006 0.000 1.088 210 N CA 0.279 53.334 53.050 0.007 0.000 0.879 210 N CB 0.661 39.124 38.487 -0.040 0.000 0.983 210 N HN 0.152 nan 8.380 nan 0.000 0.471 211 I N 2.239 122.800 120.570 -0.015 0.000 2.307 211 I HA 0.226 4.396 4.170 -0.001 0.000 0.289 211 I C -0.165 175.978 176.117 0.044 0.000 1.021 211 I CA -0.388 60.910 61.300 -0.003 0.000 1.224 211 I CB 0.749 38.722 38.000 -0.043 0.000 1.376 211 I HN -0.262 nan 8.210 nan 0.000 0.470 212 L N 6.509 127.777 121.223 0.075 0.000 2.365 212 L HA 0.631 4.970 4.340 -0.001 0.000 0.267 212 L C -0.512 176.411 176.870 0.089 0.000 1.033 212 L CA -0.953 53.945 54.840 0.097 0.000 0.802 212 L CB 1.299 43.429 42.059 0.119 0.000 1.267 212 L HN 0.414 nan 8.230 nan 0.000 0.457 213 L N 1.665 122.938 121.223 0.083 0.000 2.349 213 L HA 0.372 4.711 4.340 -0.001 0.000 0.278 213 L C -0.310 176.591 176.870 0.051 0.000 0.996 213 L CA -0.747 54.127 54.840 0.058 0.000 0.825 213 L CB 1.685 43.709 42.059 -0.058 0.000 1.243 213 L HN 0.690 nan 8.230 nan 0.000 0.412 214 N N 1.457 120.207 118.700 0.083 0.000 2.322 214 N HA 0.006 4.745 4.740 -0.001 0.000 0.270 214 N C 0.680 176.201 175.510 0.018 0.000 1.286 214 N CA -0.338 52.740 53.050 0.048 0.000 0.948 214 N CB 0.393 38.945 38.487 0.109 0.000 1.164 214 N HN 0.567 nan 8.380 nan 0.000 0.551 215 E N -1.098 119.099 120.200 -0.006 0.000 2.233 215 E HA -0.224 4.126 4.350 -0.001 0.000 0.199 215 E C -0.213 176.396 176.600 0.016 0.000 1.004 215 E CA 1.362 57.759 56.400 -0.006 0.000 0.819 215 E CB -0.058 29.640 29.700 -0.003 0.000 0.738 215 E HN 0.528 nan 8.360 nan 0.000 0.478 216 D N -0.836 119.597 120.400 0.054 0.000 2.363 216 D HA 0.025 4.665 4.640 -0.001 0.000 0.214 216 D C 0.332 176.591 176.300 -0.068 0.000 1.093 216 D CA -0.018 54.003 54.000 0.034 0.000 0.837 216 D CB 0.631 41.532 40.800 0.167 0.000 0.948 216 D HN 0.080 nan 8.370 nan 0.000 0.507 217 M N 0.697 120.280 119.600 -0.029 0.000 2.732 217 M HA -0.186 4.293 4.480 -0.001 0.000 0.207 217 M C -0.482 175.854 176.300 0.059 0.000 0.513 217 M CA 0.854 56.133 55.300 -0.034 0.000 0.652 217 M CB -2.674 29.871 32.600 -0.092 0.000 2.410 217 M HN 0.203 nan 8.290 nan 0.000 0.660 218 H N 0.339 119.544 119.070 0.225 0.000 2.525 218 H HA 0.695 5.250 4.556 -0.002 0.000 0.340 218 H C 0.624 176.078 175.328 0.209 0.000 1.168 218 H CA -0.523 55.687 56.048 0.270 0.000 1.247 218 H CB 1.240 31.198 29.762 0.328 0.000 1.568 218 H HN 0.532 nan 8.280 nan 0.000 0.536 219 I N -0.413 120.281 120.570 0.207 0.000 2.720 219 I HA 0.280 4.449 4.170 -0.001 0.000 0.287 219 I C -0.265 175.945 176.117 0.154 0.000 1.090 219 I CA -0.307 61.046 61.300 0.089 0.000 1.384 219 I CB 0.668 38.601 38.000 -0.111 0.000 1.420 219 I HN 0.304 nan 8.210 nan 0.000 0.575 220 Q N 5.549 125.421 119.800 0.119 0.000 2.589 220 Q HA 0.498 4.837 4.340 -0.001 0.000 0.245 220 Q C -1.167 174.918 176.000 0.140 0.000 0.931 220 Q CA -0.443 55.451 55.803 0.152 0.000 0.730 220 Q CB 2.170 31.016 28.738 0.181 0.000 1.315 220 Q HN 0.676 nan 8.270 nan 0.000 0.469 221 I N 1.240 121.879 120.570 0.116 0.000 2.575 221 I HA 0.242 4.412 4.170 -0.001 0.000 0.285 221 I C 0.672 177.043 176.117 0.423 0.000 1.085 221 I CA 0.488 61.908 61.300 0.200 0.000 1.403 221 I CB 1.320 39.412 38.000 0.153 0.000 1.409 221 I HN 0.464 nan 8.210 nan 0.000 0.557 222 T N 2.493 117.206 114.554 0.266 0.000 2.618 222 T HA 0.293 4.643 4.350 -0.001 0.000 0.286 222 T C -1.333 173.397 174.700 0.051 0.000 1.027 222 T CA -0.231 62.038 62.100 0.281 0.000 1.063 222 T CB 1.157 70.185 68.868 0.267 0.000 1.440 222 T HN 0.732 nan 8.240 nan 0.000 0.505 223 D N -0.245 120.213 120.400 0.098 0.000 3.293 223 D HA -0.129 4.510 4.640 -0.001 0.000 0.252 223 D C -0.475 175.663 176.300 -0.271 0.000 1.073 223 D CA 0.503 54.511 54.000 0.012 0.000 0.957 223 D CB -1.559 39.284 40.800 0.071 0.000 0.987 223 D HN 0.409 nan 8.370 nan 0.000 0.422 224 F N -0.323 119.599 119.950 -0.046 0.000 2.639 224 F HA 0.379 4.905 4.527 -0.002 0.000 0.302 224 F C 2.312 178.023 175.800 -0.149 0.000 1.097 224 F CA 0.110 58.000 58.000 -0.184 0.000 1.294 224 F CB 0.600 39.521 39.000 -0.132 0.000 1.027 224 F HN 0.336 nan 8.300 nan 0.000 0.550 225 G N 0.191 109.018 108.800 0.045 0.000 2.442 225 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.219 225 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.219 225 G C 1.615 176.510 174.900 -0.009 0.000 1.141 225 G CA 1.636 46.764 45.100 0.046 0.000 0.763 225 G HN 0.371 nan 8.290 nan 0.000 0.554 226 T N -1.165 113.294 114.554 -0.159 0.000 3.144 226 T HA 0.635 4.984 4.350 -0.001 0.000 0.249 226 T C 1.077 175.596 174.700 -0.302 0.000 1.089 226 T CA 0.316 62.183 62.100 -0.388 0.000 0.989 226 T CB 0.300 68.581 68.868 -0.979 0.000 0.992 226 T HN 0.399 nan 8.240 nan 0.000 0.540 227 A N 1.462 124.186 122.820 -0.160 0.000 2.386 227 A HA 0.528 4.847 4.320 -0.001 0.000 0.246 227 A C 0.302 177.863 177.584 -0.040 0.000 1.089 227 A CA -0.566 51.441 52.037 -0.049 0.000 0.790 227 A CB 0.324 19.371 19.000 0.078 0.000 1.042 227 A HN 0.481 nan 8.150 nan 0.000 0.497 228 K N 1.178 121.588 120.400 0.016 0.000 2.413 228 K HA 0.545 4.864 4.320 -0.001 0.000 0.257 228 K C -1.521 175.071 176.600 -0.013 0.000 0.946 228 K CA -0.494 55.787 56.287 -0.010 0.000 0.823 228 K CB 1.362 33.877 32.500 0.024 0.000 1.109 228 K HN 0.427 nan 8.250 nan 0.000 0.427 229 V N 5.942 125.827 119.914 -0.048 0.000 2.509 229 V HA 0.346 4.465 4.120 -0.001 0.000 0.284 229 V C 0.316 176.380 176.094 -0.051 0.000 1.047 229 V CA -0.658 61.609 62.300 -0.055 0.000 0.952 229 V CB 1.102 32.877 31.823 -0.080 0.000 0.988 229 V HN 0.721 nan 8.190 nan 0.000 0.469 243 V N 1.954 121.307 119.914 -0.935 0.000 2.612 243 V HA 0.695 4.814 4.120 -0.001 0.000 0.301 243 V C 0.473 175.991 176.094 -0.960 0.000 1.059 243 V CA -0.211 61.550 62.300 -0.898 0.000 0.886 243 V CB 1.059 32.666 31.823 -0.360 0.000 1.007 243 V HN 1.282 nan 8.190 nan 0.000 0.426 244 G N 2.695 110.981 108.800 -0.857 0.000 2.529 244 G HA2 0.297 4.256 3.960 -0.001 0.000 0.277 244 G HA3 0.297 4.256 3.960 -0.001 0.000 0.277 244 G C 0.245 175.191 174.900 0.076 0.000 1.383 244 G CA -0.227 44.790 45.100 -0.139 0.000 1.050 244 G HN 0.641 nan 8.290 nan 0.000 0.526 245 T N 0.828 115.514 114.554 0.220 0.000 2.849 245 T HA 0.227 4.576 4.350 -0.001 0.000 0.289 245 T C 1.833 176.680 174.700 0.246 0.000 1.010 245 T CA 0.487 62.740 62.100 0.256 0.000 1.161 245 T CB 0.800 69.884 68.868 0.361 0.000 0.989 245 T HN 0.820 nan 8.240 nan 0.000 0.523 246 A N 4.270 127.214 122.820 0.206 0.000 1.929 246 A HA -0.263 4.056 4.320 -0.001 0.000 0.221 246 A C 2.339 180.030 177.584 0.179 0.000 1.211 246 A CA 1.966 54.154 52.037 0.250 0.000 0.657 246 A CB -0.454 18.599 19.000 0.088 0.000 0.827 246 A HN 0.915 nan 8.150 nan 0.000 0.462 247 Q N -2.032 117.776 119.800 0.014 0.000 2.378 247 Q HA -0.099 4.240 4.340 -0.001 0.000 0.205 247 Q C 0.858 176.724 176.000 -0.224 0.000 0.954 247 Q CA 1.323 57.023 55.803 -0.172 0.000 0.901 247 Q CB -0.361 28.127 28.738 -0.416 0.000 0.981 247 Q HN 0.881 nan 8.270 nan 0.000 0.483 248 Y N 0.310 120.733 120.300 0.205 0.000 2.467 248 Y HA 0.268 4.817 4.550 -0.002 0.000 0.250 248 Y C 0.745 176.822 175.900 0.294 0.000 1.155 248 Y CA -0.666 57.592 58.100 0.263 0.000 1.249 248 Y CB 0.778 39.345 38.460 0.178 0.000 1.146 248 Y HN -0.214 nan 8.280 nan 0.000 0.524 249 V N 2.110 122.166 119.914 0.236 0.000 2.655 249 V HA 0.049 4.168 4.120 -0.001 0.000 0.300 249 V C 0.634 176.537 176.094 -0.319 0.000 1.044 249 V CA -0.417 61.865 62.300 -0.030 0.000 1.095 249 V CB 0.783 32.516 31.823 -0.149 0.000 0.952 249 V HN 0.412 nan 8.190 nan 0.000 0.485 250 S N 5.137 120.480 115.700 -0.594 0.000 2.672 250 S HA 0.420 4.889 4.470 -0.001 0.000 0.276 250 S C -1.882 172.160 174.600 -0.930 0.000 1.207 250 S CA -1.321 56.090 58.200 -1.315 0.000 1.002 250 S CB 1.315 63.996 63.200 -0.866 0.000 0.998 250 S HN 0.497 nan 8.310 nan 0.000 0.542 251 P HA -0.200 nan 4.420 nan 0.000 0.215 251 P C 1.744 178.792 177.300 -0.420 0.000 1.157 251 P CA 1.507 64.231 63.100 -0.625 0.000 0.868 251 P CB -0.108 31.265 31.700 -0.546 0.000 0.788 252 E N -0.088 119.901 120.200 -0.352 0.000 2.147 252 E HA -0.214 4.135 4.350 -0.001 0.000 0.199 252 E C 1.771 178.232 176.600 -0.231 0.000 1.005 252 E CA 1.448 57.707 56.400 -0.236 0.000 0.810 252 E CB -1.375 28.221 29.700 -0.175 0.000 0.736 252 E HN 0.199 nan 8.360 nan 0.000 0.460 253 L N 0.814 121.867 121.223 -0.284 0.000 2.093 253 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 253 L C 2.599 179.286 176.870 -0.305 0.000 1.085 253 L CA 1.199 55.874 54.840 -0.274 0.000 0.755 253 L CB -0.449 41.420 42.059 -0.316 0.000 0.904 253 L HN 0.123 nan 8.230 nan 0.000 0.435 254 L N -1.292 119.701 121.223 -0.383 0.000 2.622 254 L HA -0.066 4.273 4.340 -0.001 0.000 0.233 254 L C 1.766 178.485 176.870 -0.253 0.000 1.156 254 L CA 0.924 55.528 54.840 -0.393 0.000 0.866 254 L CB -0.975 40.791 42.059 -0.489 0.000 0.980 254 L HN 0.510 nan 8.230 nan 0.000 0.448 255 T N -2.924 111.503 114.554 -0.212 0.000 3.330 255 T HA 0.021 4.370 4.350 -0.001 0.000 0.185 255 T C 1.095 175.726 174.700 -0.116 0.000 0.874 255 T CA 0.102 62.114 62.100 -0.148 0.000 1.268 255 T CB -0.292 68.490 68.868 -0.143 0.000 1.866 255 T HN 0.127 nan 8.240 nan 0.000 0.395 256 E N 1.560 121.696 120.200 -0.107 0.000 2.438 256 E HA 0.232 4.582 4.350 -0.001 0.000 0.192 256 E C 0.884 177.434 176.600 -0.083 0.000 1.110 256 E CA 0.169 56.520 56.400 -0.081 0.000 0.893 256 E CB -0.398 29.260 29.700 -0.069 0.000 0.990 256 E HN 0.729 nan 8.360 nan 0.000 0.490 257 K N -0.067 120.268 120.400 -0.109 0.000 3.013 257 K HA -0.237 4.083 4.320 -0.001 0.000 0.275 257 K C -0.949 175.600 176.600 -0.086 0.000 1.086 257 K CA 1.052 57.274 56.287 -0.109 0.000 0.814 257 K CB -1.510 30.942 32.500 -0.081 0.000 1.212 257 K HN 0.277 nan 8.250 nan 0.000 0.468 258 S N 0.022 115.672 115.700 -0.084 0.000 2.456 258 S HA 0.700 5.169 4.470 -0.001 0.000 0.316 258 S C -0.294 174.266 174.600 -0.066 0.000 1.089 258 S CA -0.446 57.718 58.200 -0.059 0.000 1.101 258 S CB 1.877 65.049 63.200 -0.047 0.000 0.995 258 S HN 0.424 nan 8.310 nan 0.000 0.468 259 A N 1.669 124.465 122.820 -0.041 0.000 2.281 259 A HA 0.919 5.238 4.320 -0.001 0.000 0.329 259 A C 0.222 177.800 177.584 -0.010 0.000 1.122 259 A CA -0.665 51.354 52.037 -0.029 0.000 0.850 259 A CB 0.181 19.183 19.000 0.002 0.000 1.207 259 A HN 1.276 nan 8.150 nan 0.000 0.495 260 C N -1.325 117.972 119.300 -0.005 0.000 3.276 260 C HA 0.580 5.039 4.460 -0.001 0.000 0.370 260 C C 1.215 176.188 174.990 -0.028 0.000 1.624 260 C CA -0.624 58.383 59.018 -0.019 0.000 1.179 260 C CB 0.462 28.183 27.740 -0.033 0.000 1.909 260 C HN 0.937 nan 8.230 nan 0.000 0.434 261 K N 0.883 121.216 120.400 -0.111 0.000 2.113 261 K HA -0.117 4.203 4.320 -0.001 0.000 0.208 261 K C 2.081 178.636 176.600 -0.076 0.000 1.047 261 K CA 2.156 58.273 56.287 -0.284 0.000 0.928 261 K CB -0.338 31.900 32.500 -0.437 0.000 0.716 261 K HN 0.607 nan 8.250 nan 0.000 0.446 262 S N 0.507 116.207 115.700 0.001 0.000 2.474 262 S HA -0.059 4.410 4.470 -0.001 0.000 0.235 262 S C 1.797 176.486 174.600 0.148 0.000 0.997 262 S CA 0.855 59.105 58.200 0.083 0.000 0.949 262 S CB -0.039 63.197 63.200 0.061 0.000 0.766 262 S HN 0.244 nan 8.310 nan 0.000 0.517 263 S N 1.792 117.560 115.700 0.114 0.000 2.382 263 S HA -0.105 4.364 4.470 -0.001 0.000 0.228 263 S C 1.416 176.164 174.600 0.246 0.000 1.027 263 S CA 1.074 59.359 58.200 0.141 0.000 0.991 263 S CB -0.348 62.897 63.200 0.076 0.000 0.823 263 S HN 0.473 nan 8.310 nan 0.000 0.469 264 D N 1.571 122.128 120.400 0.262 0.000 2.144 264 D HA 0.010 4.649 4.640 -0.001 0.000 0.200 264 D C 1.809 178.284 176.300 0.292 0.000 0.978 264 D CA 0.662 54.853 54.000 0.318 0.000 0.833 264 D CB -0.301 40.792 40.800 0.488 0.000 0.961 264 D HN 0.316 nan 8.370 nan 0.000 0.470 265 L N -0.230 121.168 121.223 0.292 0.000 2.109 265 L HA -0.086 4.253 4.340 -0.001 0.000 0.207 265 L C 2.474 179.472 176.870 0.214 0.000 1.086 265 L CA 0.624 55.600 54.840 0.226 0.000 0.760 265 L CB -0.327 41.841 42.059 0.181 0.000 0.910 265 L HN 0.245 nan 8.230 nan 0.000 0.437 266 W N 1.651 123.008 121.300 0.095 0.000 2.335 266 W HA -0.262 4.397 4.660 -0.001 0.000 0.311 266 W C 2.413 178.998 176.519 0.110 0.000 1.213 266 W CA 1.981 59.375 57.345 0.083 0.000 1.274 266 W CB -0.160 29.334 29.460 0.056 0.000 1.148 266 W HN 0.170 nan 8.180 nan 0.000 0.498 267 A N 1.034 124.061 122.820 0.344 0.000 1.940 267 A HA -0.235 4.085 4.320 -0.001 0.000 0.219 267 A C 2.011 179.666 177.584 0.118 0.000 1.176 267 A CA 1.880 54.076 52.037 0.266 0.000 0.631 267 A CB -1.159 17.982 19.000 0.235 0.000 0.814 267 A HN 0.406 nan 8.150 nan 0.000 0.446 268 L N 0.011 121.293 121.223 0.097 0.000 2.046 268 L HA 0.001 4.340 4.340 -0.001 0.000 0.208 268 L C 2.355 179.251 176.870 0.043 0.000 1.077 268 L CA 2.420 57.308 54.840 0.079 0.000 0.747 268 L CB -1.049 41.081 42.059 0.119 0.000 0.896 268 L HN 0.266 nan 8.230 nan 0.000 0.432 269 G N -1.040 107.738 108.800 -0.036 0.000 2.440 269 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.218 269 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.218 269 G C 1.585 176.396 174.900 -0.149 0.000 1.154 269 G CA 1.046 46.077 45.100 -0.115 0.000 0.767 269 G HN 0.551 nan 8.290 nan 0.000 0.552 270 C N 0.361 119.528 119.300 -0.221 0.000 2.413 270 C HA -0.000 4.459 4.460 -0.001 0.000 0.276 270 C C 2.868 177.906 174.990 0.081 0.000 1.236 270 C CA 0.669 59.592 59.018 -0.158 0.000 1.735 270 C CB -0.966 26.795 27.740 0.034 0.000 2.031 270 C HN 0.485 nan 8.230 nan 0.000 0.474 271 I N 0.327 120.983 120.570 0.142 0.000 2.315 271 I HA -0.166 4.003 4.170 -0.001 0.000 0.248 271 I C 2.257 178.428 176.117 0.091 0.000 1.117 271 I CA 1.492 62.868 61.300 0.126 0.000 1.404 271 I CB -0.377 37.647 38.000 0.041 0.000 1.071 271 I HN 0.321 nan 8.210 nan 0.000 0.419 272 I N -0.201 120.433 120.570 0.107 0.000 2.202 272 I HA -0.330 3.839 4.170 -0.001 0.000 0.242 272 I C 2.647 178.869 176.117 0.175 0.000 1.091 272 I CA 1.560 62.934 61.300 0.122 0.000 1.368 272 I CB -0.441 37.632 38.000 0.121 0.000 1.058 272 I HN 0.189 nan 8.210 nan 0.000 0.410 273 Y N 1.557 121.915 120.300 0.097 0.000 2.097 273 Y HA -0.366 4.183 4.550 -0.001 0.000 0.282 273 Y C 2.770 178.728 175.900 0.096 0.000 1.152 273 Y CA 2.164 60.368 58.100 0.173 0.000 1.136 273 Y CB -0.500 37.876 38.460 -0.140 0.000 0.975 273 Y HN 0.144 nan 8.280 nan 0.000 0.498 274 Q N -0.607 119.362 119.800 0.281 0.000 2.096 274 Q HA -0.224 4.115 4.340 -0.001 0.000 0.204 274 Q C 2.088 178.071 176.000 -0.028 0.000 0.982 274 Q CA 1.829 57.718 55.803 0.145 0.000 0.850 274 Q CB -0.269 28.556 28.738 0.144 0.000 0.901 274 Q HN 0.474 nan 8.270 nan 0.000 0.422 275 L N -0.398 120.757 121.223 -0.114 0.000 2.012 275 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 275 L C 2.314 179.065 176.870 -0.199 0.000 1.073 275 L CA 1.392 56.024 54.840 -0.347 0.000 0.748 275 L CB -0.945 40.918 42.059 -0.327 0.000 0.891 275 L HN 0.144 nan 8.230 nan 0.000 0.431 276 V N -0.983 118.830 119.914 -0.169 0.000 2.453 276 V HA -0.120 3.999 4.120 -0.001 0.000 0.247 276 V C 2.445 178.365 176.094 -0.289 0.000 1.048 276 V CA 1.392 63.484 62.300 -0.347 0.000 1.049 276 V CB -0.951 30.300 31.823 -0.953 0.000 0.672 276 V HN 0.470 nan 8.190 nan 0.000 0.457 277 A N -0.937 121.773 122.820 -0.183 0.000 2.095 277 A HA 0.417 4.736 4.320 -0.001 0.000 0.212 277 A C 2.100 179.653 177.584 -0.052 0.000 1.162 277 A CA 1.197 53.147 52.037 -0.146 0.000 0.753 277 A CB -0.135 18.660 19.000 -0.341 0.000 0.840 277 A HN 1.105 nan 8.150 nan 0.000 0.468 278 G N -1.723 107.061 108.800 -0.026 0.000 2.199 278 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.254 278 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.254 278 G C 0.047 174.971 174.900 0.040 0.000 0.982 278 G CA 0.513 45.624 45.100 0.018 0.000 0.632 278 G HN 0.542 nan 8.290 nan 0.000 0.529 279 L N 1.280 122.543 121.223 0.067 0.000 2.434 279 L HA 0.485 4.824 4.340 -0.001 0.000 0.260 279 L C -2.179 174.798 176.870 0.178 0.000 0.983 279 L CA -2.416 52.483 54.840 0.098 0.000 0.820 279 L CB 2.953 45.062 42.059 0.084 0.000 1.361 279 L HN -0.114 nan 8.230 nan 0.000 0.410 280 P HA 0.101 nan 4.420 nan 0.000 0.269 280 P C -2.372 174.755 177.300 -0.288 0.000 1.209 280 P CA -1.062 61.987 63.100 -0.084 0.000 0.776 280 P CB 0.569 32.157 31.700 -0.187 0.000 0.876 281 P HA -0.030 nan 4.420 nan 0.000 0.218 281 P C -0.004 176.721 177.300 -0.959 0.000 1.152 281 P CA 1.228 63.489 63.100 -1.400 0.000 0.826 281 P CB 0.127 30.408 31.700 -2.366 0.000 0.790 282 F N 2.088 121.800 119.950 -0.397 0.000 2.332 282 F HA 0.402 4.928 4.527 -0.001 0.000 0.368 282 F C 1.110 176.803 175.800 -0.178 0.000 1.110 282 F CA -0.815 57.053 58.000 -0.219 0.000 1.087 282 F CB 0.986 39.902 39.000 -0.140 0.000 1.235 282 F HN -0.128 nan 8.300 nan 0.000 0.470 283 R N 1.871 122.375 120.500 0.007 0.000 2.698 283 R HA 1.009 5.348 4.340 -0.001 0.000 0.275 283 R C -1.663 174.629 176.300 -0.014 0.000 1.001 283 R CA -1.242 54.843 56.100 -0.025 0.000 0.896 283 R CB 2.221 32.490 30.300 -0.051 0.000 1.218 283 R HN 0.594 nan 8.270 nan 0.000 0.462 284 A N 0.591 123.394 122.820 -0.029 0.000 2.586 284 A HA 0.590 4.909 4.320 -0.001 0.000 0.290 284 A C 0.555 178.117 177.584 -0.036 0.000 1.086 284 A CA -0.427 51.592 52.037 -0.029 0.000 0.665 284 A CB 1.059 20.038 19.000 -0.036 0.000 1.279 284 A HN 0.807 nan 8.150 nan 0.000 0.423 285 G N -0.021 108.763 108.800 -0.025 0.000 2.485 285 G HA2 0.082 4.042 3.960 -0.001 0.000 0.221 285 G HA3 0.082 4.042 3.960 -0.001 0.000 0.221 285 G C 0.411 175.290 174.900 -0.034 0.000 1.115 285 G CA 1.593 46.680 45.100 -0.023 0.000 0.751 285 G HN 1.477 nan 8.290 nan 0.000 0.567 286 N N -2.768 115.903 118.700 -0.048 0.000 2.525 286 N HA 0.224 4.963 4.740 -0.001 0.000 0.270 286 N C 0.391 175.812 175.510 -0.149 0.000 1.321 286 N CA -0.413 52.594 53.050 -0.071 0.000 0.797 286 N CB 1.048 39.514 38.487 -0.035 0.000 1.529 286 N HN -0.057 nan 8.380 nan 0.000 0.491 287 E N -0.349 119.717 120.200 -0.225 0.000 2.058 287 E HA -0.297 4.052 4.350 -0.001 0.000 0.194 287 E C 0.948 177.085 176.600 -0.771 0.000 0.997 287 E CA 1.275 57.371 56.400 -0.507 0.000 0.801 287 E CB -0.199 29.224 29.700 -0.462 0.000 0.746 287 E HN 0.644 nan 8.360 nan 0.000 0.450 288 Y N 0.943 120.956 120.300 -0.479 0.000 2.274 288 Y HA -0.184 4.366 4.550 -0.001 0.000 0.290 288 Y C 1.859 177.657 175.900 -0.169 0.000 1.145 288 Y CA 1.446 59.371 58.100 -0.291 0.000 1.203 288 Y CB 0.011 38.398 38.460 -0.121 0.000 0.984 288 Y HN 0.042 nan 8.280 nan 0.000 0.533 289 L N -0.433 120.649 121.223 -0.235 0.000 2.109 289 L HA -0.186 4.153 4.340 -0.001 0.000 0.207 289 L C 2.365 179.112 176.870 -0.205 0.000 1.086 289 L CA 0.987 55.703 54.840 -0.205 0.000 0.760 289 L CB -0.516 41.508 42.059 -0.059 0.000 0.910 289 L HN 0.290 nan 8.230 nan 0.000 0.437 290 I N -0.543 119.897 120.570 -0.217 0.000 2.226 290 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 290 I C 2.540 178.639 176.117 -0.031 0.000 1.100 290 I CA 1.398 62.628 61.300 -0.117 0.000 1.374 290 I CB -0.377 37.538 38.000 -0.141 0.000 1.057 290 I HN 0.143 nan 8.210 nan 0.000 0.413 291 F N 1.317 121.119 119.950 -0.248 0.000 2.171 291 F HA -0.202 4.324 4.527 -0.002 0.000 0.300 291 F C 2.719 178.308 175.800 -0.353 0.000 1.090 291 F CA 1.078 58.897 58.000 -0.301 0.000 1.293 291 F CB -1.294 37.538 39.000 -0.280 0.000 1.013 291 F HN 0.204 nan 8.300 nan 0.000 0.486 292 Q N 0.219 119.881 119.800 -0.231 0.000 2.084 292 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 292 Q C 2.184 178.092 176.000 -0.154 0.000 0.978 292 Q CA 1.398 57.050 55.803 -0.251 0.000 0.844 292 Q CB -0.145 28.404 28.738 -0.316 0.000 0.898 292 Q HN 0.433 nan 8.270 nan 0.000 0.426 293 K N 0.444 120.771 120.400 -0.121 0.000 2.001 293 K HA -0.114 4.205 4.320 -0.001 0.000 0.208 293 K C 2.143 178.602 176.600 -0.234 0.000 1.048 293 K CA 1.090 57.346 56.287 -0.052 0.000 0.932 293 K CB -0.222 32.340 32.500 0.102 0.000 0.715 293 K HN 0.151 nan 8.250 nan 0.000 0.437 294 I N 1.911 122.178 120.570 -0.505 0.000 2.087 294 I HA -0.336 3.833 4.170 -0.001 0.000 0.240 294 I C 2.530 178.371 176.117 -0.459 0.000 1.054 294 I CA 1.634 62.423 61.300 -0.852 0.000 1.311 294 I CB -0.634 36.995 38.000 -0.618 0.000 1.024 294 I HN 0.227 nan 8.210 nan 0.000 0.402 295 I N -1.167 119.213 120.570 -0.316 0.000 2.567 295 I HA -0.223 3.946 4.170 -0.001 0.000 0.257 295 I C 1.932 177.974 176.117 -0.124 0.000 1.184 295 I CA 1.660 62.825 61.300 -0.225 0.000 1.451 295 I CB -0.430 37.454 38.000 -0.193 0.000 1.089 295 I HN 0.132 nan 8.210 nan 0.000 0.441 296 K N 0.807 121.153 120.400 -0.091 0.000 2.374 296 K HA 0.247 4.566 4.320 -0.001 0.000 0.196 296 K C 0.477 177.114 176.600 0.061 0.000 1.023 296 K CA -0.253 56.025 56.287 -0.016 0.000 1.103 296 K CB 0.493 32.986 32.500 -0.013 0.000 0.848 296 K HN 0.195 nan 8.250 nan 0.000 0.528 297 L N 2.254 123.532 121.223 0.091 0.000 3.660 297 L HA -0.203 4.136 4.340 -0.001 0.000 0.440 297 L C -0.489 176.648 176.870 0.444 0.000 1.262 297 L CA 0.868 55.916 54.840 0.348 0.000 0.837 297 L CB -1.333 40.920 42.059 0.323 0.000 1.689 297 L HN 0.224 nan 8.230 nan 0.000 0.890 298 E N 1.484 121.934 120.200 0.416 0.000 1.963 298 E HA 0.462 4.811 4.350 -0.001 0.000 0.274 298 E C -0.634 176.178 176.600 0.353 0.000 1.061 298 E CA -0.281 56.285 56.400 0.277 0.000 0.847 298 E CB 0.315 30.103 29.700 0.147 0.000 1.083 298 E HN 0.456 nan 8.360 nan 0.000 0.402 299 Y N 0.734 120.993 120.300 -0.069 0.000 2.677 299 Y HA 0.522 5.071 4.550 -0.002 0.000 0.334 299 Y C -1.847 173.837 175.900 -0.359 0.000 1.196 299 Y CA -1.405 56.466 58.100 -0.380 0.000 1.059 299 Y CB 1.044 38.908 38.460 -0.992 0.000 1.315 299 Y HN 0.157 nan 8.280 nan 0.000 0.455 300 D N 1.006 121.094 120.400 -0.520 0.000 2.523 300 D HA 0.549 5.189 4.640 -0.001 0.000 0.236 300 D C -1.795 174.277 176.300 -0.379 0.000 1.094 300 D CA -0.328 53.386 54.000 -0.477 0.000 0.942 300 D CB 1.882 42.562 40.800 -0.200 0.000 1.447 300 D HN 0.394 nan 8.370 nan 0.000 0.479 301 F N 0.789 120.621 119.950 -0.198 0.000 2.427 301 F HA 0.448 4.974 4.527 -0.001 0.000 0.346 301 F C -1.856 173.846 175.800 -0.163 0.000 1.120 301 F CA -1.794 56.061 58.000 -0.242 0.000 1.033 301 F CB 1.181 39.951 39.000 -0.383 0.000 1.126 301 F HN 0.018 nan 8.300 nan 0.000 0.462 302 P HA 0.151 nan 4.420 nan 0.000 0.271 302 P C 0.167 177.515 177.300 0.081 0.000 1.218 302 P CA -0.164 62.963 63.100 0.045 0.000 0.780 302 P CB 0.787 32.503 31.700 0.025 0.000 0.901 303 E N 1.305 121.534 120.200 0.049 0.000 2.209 303 E HA -0.241 4.108 4.350 -0.001 0.000 0.196 303 E C 1.677 178.303 176.600 0.044 0.000 0.993 303 E CA 1.090 57.516 56.400 0.044 0.000 0.819 303 E CB -0.205 29.511 29.700 0.027 0.000 0.745 303 E HN 0.470 nan 8.360 nan 0.000 0.477 304 K N 0.584 121.002 120.400 0.029 0.000 2.097 304 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 304 K C 0.202 176.743 176.600 -0.100 0.000 1.049 304 K CA 0.192 56.470 56.287 -0.016 0.000 0.933 304 K CB -0.259 32.216 32.500 -0.042 0.000 0.717 304 K HN 0.068 nan 8.250 nan 0.000 0.442 305 F N 2.171 121.968 119.950 -0.256 0.000 2.548 305 F HA -0.115 4.412 4.527 -0.001 0.000 0.403 305 F C -0.237 175.378 175.800 -0.308 0.000 1.004 305 F CA 0.239 57.998 58.000 -0.402 0.000 1.177 305 F CB 0.096 38.950 39.000 -0.244 0.000 0.974 305 F HN -0.065 nan 8.300 nan 0.000 0.541 306 F N 7.362 127.091 119.950 -0.369 0.000 2.538 306 F HA 0.083 4.610 4.527 -0.001 0.000 0.371 306 F C -0.994 174.731 175.800 -0.125 0.000 1.087 306 F CA -1.642 56.243 58.000 -0.192 0.000 1.250 306 F CB -0.217 38.672 39.000 -0.185 0.000 1.110 306 F HN 0.413 nan 8.300 nan 0.000 0.570 307 P HA -0.219 nan 4.420 nan 0.000 0.216 307 P C 0.971 178.292 177.300 0.036 0.000 1.150 307 P CA 1.714 64.843 63.100 0.048 0.000 0.843 307 P CB 0.163 31.890 31.700 0.045 0.000 0.787 308 K N -0.471 119.981 120.400 0.087 0.000 2.217 308 K HA 0.032 4.351 4.320 -0.001 0.000 0.202 308 K C 2.317 178.894 176.600 -0.038 0.000 1.051 308 K CA 1.098 57.465 56.287 0.133 0.000 0.952 308 K CB -0.324 32.327 32.500 0.253 0.000 0.736 308 K HN 0.052 nan 8.250 nan 0.000 0.453 309 A N 1.624 124.257 122.820 -0.311 0.000 1.897 309 A HA -0.135 4.184 4.320 -0.001 0.000 0.215 309 A C 2.096 179.570 177.584 -0.183 0.000 1.181 309 A CA 1.000 52.578 52.037 -0.765 0.000 0.620 309 A CB -0.370 18.164 19.000 -0.777 0.000 0.821 309 A HN 0.158 nan 8.150 nan 0.000 0.443 310 R N -0.069 120.452 120.500 0.035 0.000 2.091 310 R HA -0.222 4.117 4.340 -0.001 0.000 0.238 310 R C 1.860 177.985 176.300 -0.293 0.000 1.136 310 R CA 2.216 58.189 56.100 -0.212 0.000 0.959 310 R CB -0.508 29.555 30.300 -0.395 0.000 0.856 310 R HN 0.551 nan 8.270 nan 0.000 0.437 311 D N 0.189 120.517 120.400 -0.120 0.000 2.117 311 D HA -0.196 4.443 4.640 -0.001 0.000 0.197 311 D C 1.984 178.296 176.300 0.021 0.000 0.987 311 D CA 1.055 55.053 54.000 -0.004 0.000 0.829 311 D CB -0.072 40.803 40.800 0.125 0.000 0.961 311 D HN 0.227 nan 8.370 nan 0.000 0.460 312 L N -0.051 121.100 121.223 -0.120 0.000 2.046 312 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 312 L C 2.184 178.986 176.870 -0.114 0.000 1.077 312 L CA 1.354 55.973 54.840 -0.368 0.000 0.747 312 L CB -0.561 41.096 42.059 -0.671 0.000 0.896 312 L HN 0.035 nan 8.230 nan 0.000 0.432 313 V N -0.081 119.825 119.914 -0.013 0.000 2.407 313 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 313 V C 2.356 178.550 176.094 0.168 0.000 1.055 313 V CA 1.988 64.366 62.300 0.129 0.000 1.049 313 V CB -0.735 31.326 31.823 0.398 0.000 0.662 313 V HN 0.531 nan 8.190 nan 0.000 0.455 314 E N -0.424 119.880 120.200 0.174 0.000 2.418 314 E HA -0.117 4.232 4.350 -0.001 0.000 0.197 314 E C 1.850 178.524 176.600 0.122 0.000 1.026 314 E CA 0.458 56.974 56.400 0.193 0.000 0.862 314 E CB -0.013 29.770 29.700 0.139 0.000 0.799 314 E HN 0.539 nan 8.360 nan 0.000 0.518 315 K N -0.121 120.329 120.400 0.082 0.000 2.367 315 K HA 0.156 4.475 4.320 -0.001 0.000 0.194 315 K C 1.432 178.073 176.600 0.068 0.000 1.027 315 K CA 0.076 56.411 56.287 0.080 0.000 1.075 315 K CB 0.572 33.123 32.500 0.086 0.000 0.845 315 K HN 0.070 nan 8.250 nan 0.000 0.529 316 L N 0.006 121.255 121.223 0.043 0.000 2.445 316 L HA 0.165 4.504 4.340 -0.001 0.000 0.207 316 L C 0.597 177.461 176.870 -0.009 0.000 1.053 316 L CA 0.032 54.887 54.840 0.025 0.000 0.841 316 L CB 0.293 42.345 42.059 -0.011 0.000 1.074 316 L HN 0.024 nan 8.230 nan 0.000 0.479 317 L N 2.512 123.669 121.223 -0.109 0.000 2.382 317 L HA 0.184 4.523 4.340 -0.001 0.000 0.259 317 L C -0.943 176.023 176.870 0.161 0.000 1.291 317 L CA -0.094 54.592 54.840 -0.256 0.000 1.176 317 L CB -0.136 41.660 42.059 -0.438 0.000 1.373 317 L HN -0.035 nan 8.230 nan 0.000 0.426 318 V N 2.542 122.658 119.914 0.336 0.000 2.588 318 V HA 0.169 4.288 4.120 -0.001 0.000 0.304 318 V C 0.831 177.138 176.094 0.355 0.000 1.042 318 V CA -0.613 61.870 62.300 0.306 0.000 0.877 318 V CB 2.451 34.388 31.823 0.189 0.000 0.996 318 V HN 0.415 nan 8.190 nan 0.000 0.425 319 L N 1.758 123.120 121.223 0.231 0.000 2.046 319 L HA 0.008 4.347 4.340 -0.001 0.000 0.208 319 L C 1.316 178.199 176.870 0.022 0.000 1.077 319 L CA 1.528 56.414 54.840 0.076 0.000 0.747 319 L CB -0.489 41.592 42.059 0.036 0.000 0.896 319 L HN 0.720 nan 8.230 nan 0.000 0.432 320 D N -0.151 120.280 120.400 0.052 0.000 2.344 320 D HA 0.189 4.828 4.640 -0.001 0.000 0.253 320 D C 1.159 177.487 176.300 0.047 0.000 1.255 320 D CA 0.482 54.499 54.000 0.029 0.000 0.894 320 D CB 1.314 42.135 40.800 0.034 0.000 1.067 320 D HN 0.152 nan 8.370 nan 0.000 0.492 321 A N 3.050 125.884 122.820 0.023 0.000 2.076 321 A HA -0.162 4.158 4.320 -0.001 0.000 0.220 321 A C 1.877 179.483 177.584 0.037 0.000 1.160 321 A CA 1.845 53.905 52.037 0.038 0.000 0.653 321 A CB -0.602 18.400 19.000 0.003 0.000 0.801 321 A HN 0.639 nan 8.150 nan 0.000 0.455 322 T N -3.642 110.926 114.554 0.023 0.000 3.194 322 T HA 0.146 4.495 4.350 -0.001 0.000 0.251 322 T C 1.076 175.794 174.700 0.029 0.000 1.132 322 T CA 0.639 62.751 62.100 0.019 0.000 1.028 322 T CB 0.052 68.926 68.868 0.010 0.000 0.976 322 T HN 0.295 nan 8.240 nan 0.000 0.535 323 K N 0.647 121.074 120.400 0.045 0.000 2.402 323 K HA 0.269 4.588 4.320 -0.001 0.000 0.204 323 K C 0.381 177.020 176.600 0.065 0.000 1.056 323 K CA -0.163 56.155 56.287 0.053 0.000 1.069 323 K CB 0.814 33.349 32.500 0.058 0.000 0.888 323 K HN 0.356 nan 8.250 nan 0.000 0.546 324 R N 1.364 121.908 120.500 0.073 0.000 2.347 324 R HA 0.115 4.455 4.340 -0.001 0.000 0.304 324 R C -0.116 176.209 176.300 0.041 0.000 1.072 324 R CA -0.545 55.602 56.100 0.079 0.000 0.980 324 R CB 0.304 30.671 30.300 0.112 0.000 0.986 324 R HN -0.103 nan 8.270 nan 0.000 0.448 325 L N 3.355 124.603 121.223 0.041 0.000 2.700 325 L HA 0.008 4.347 4.340 -0.001 0.000 0.272 325 L C 1.140 177.977 176.870 -0.056 0.000 1.176 325 L CA 1.901 56.751 54.840 0.017 0.000 0.961 325 L CB 0.219 42.312 42.059 0.057 0.000 1.249 325 L HN 0.965 nan 8.230 nan 0.000 0.487 326 G N 2.031 110.750 108.800 -0.135 0.000 2.617 326 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.197 326 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.197 326 G C 0.421 175.168 174.900 -0.256 0.000 1.017 326 G CA -0.153 44.737 45.100 -0.351 0.000 0.713 326 G HN 1.039 nan 8.290 nan 0.000 0.481 327 C N 1.904 121.151 119.300 -0.089 0.000 2.649 327 C HA 0.652 5.111 4.460 -0.001 0.000 0.377 327 C C 2.187 177.165 174.990 -0.019 0.000 1.321 327 C CA 0.649 59.650 59.018 -0.029 0.000 2.368 327 C CB 1.041 28.781 27.740 -0.000 0.000 2.597 327 C HN 0.732 nan 8.230 nan 0.000 0.678 328 E N 0.945 121.147 120.200 0.003 0.000 2.118 328 E HA -0.257 4.092 4.350 -0.001 0.000 0.195 328 E C 1.355 177.959 176.600 0.006 0.000 0.992 328 E CA 1.999 58.406 56.400 0.011 0.000 0.804 328 E CB -0.400 29.307 29.700 0.013 0.000 0.741 328 E HN 0.881 nan 8.360 nan 0.000 0.458 329 E N -0.020 120.182 120.200 0.003 0.000 2.418 329 E HA -0.010 4.339 4.350 -0.001 0.000 0.197 329 E C 1.181 177.785 176.600 0.008 0.000 1.026 329 E CA 0.628 57.031 56.400 0.006 0.000 0.862 329 E CB 0.131 29.835 29.700 0.006 0.000 0.799 329 E HN 0.213 nan 8.360 nan 0.000 0.518 330 M N 0.332 119.934 119.600 0.003 0.000 2.475 330 M HA 0.113 4.592 4.480 -0.001 0.000 0.283 330 M C -0.351 175.948 176.300 -0.001 0.000 1.165 330 M CA 0.252 55.555 55.300 0.005 0.000 0.976 330 M CB 0.379 32.981 32.600 0.003 0.000 1.428 330 M HN -0.116 nan 8.290 nan 0.000 0.495 331 E N -0.351 119.849 120.200 0.001 0.000 2.957 331 E HA -0.139 4.210 4.350 -0.001 0.000 0.287 331 E C 0.747 177.349 176.600 0.003 0.000 0.976 331 E CA 0.937 57.341 56.400 0.006 0.000 0.907 331 E CB -2.450 27.256 29.700 0.010 0.000 1.456 331 E HN 0.722 nan 8.360 nan 0.000 0.421 332 G N -0.381 108.412 108.800 -0.013 0.000 2.645 332 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.239 332 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.239 332 G C 0.436 175.264 174.900 -0.120 0.000 1.331 332 G CA 0.160 45.253 45.100 -0.012 0.000 0.890 332 G HN 0.105 nan 8.290 nan 0.000 0.572 333 Y N 1.669 121.951 120.300 -0.030 0.000 2.421 333 Y HA 0.084 4.633 4.550 -0.002 0.000 0.292 333 Y C 2.992 178.800 175.900 -0.154 0.000 1.136 333 Y CA 2.085 60.124 58.100 -0.101 0.000 1.255 333 Y CB -0.643 37.730 38.460 -0.146 0.000 0.991 333 Y HN 0.739 nan 8.280 nan 0.000 0.552 334 G N 0.821 109.617 108.800 -0.006 0.000 2.514 334 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.217 334 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.217 334 G C -0.501 174.376 174.900 -0.039 0.000 1.198 334 G CA 0.988 46.063 45.100 -0.043 0.000 0.780 334 G HN 0.285 nan 8.290 nan 0.000 0.565 335 P HA -0.031 nan 4.420 nan 0.000 0.216 335 P C 2.128 179.468 177.300 0.067 0.000 1.153 335 P CA 0.417 63.534 63.100 0.028 0.000 0.848 335 P CB -0.087 31.626 31.700 0.022 0.000 0.787 336 L N -0.118 121.108 121.223 0.005 0.000 1.994 336 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 336 L C 2.057 179.007 176.870 0.134 0.000 1.071 336 L CA 2.061 56.934 54.840 0.055 0.000 0.745 336 L CB -0.513 41.465 42.059 -0.134 0.000 0.892 336 L HN -0.065 nan 8.230 nan 0.000 0.431 337 K N -0.235 120.082 120.400 -0.139 0.000 2.152 337 K HA -0.140 4.179 4.320 -0.001 0.000 0.206 337 K C 1.652 178.328 176.600 0.126 0.000 1.048 337 K CA 1.284 57.333 56.287 -0.397 0.000 0.933 337 K CB -0.181 31.762 32.500 -0.928 0.000 0.721 337 K HN 0.419 nan 8.250 nan 0.000 0.447 338 A N 0.979 123.884 122.820 0.141 0.000 2.261 338 A HA -0.063 4.256 4.320 -0.001 0.000 0.208 338 A C 0.238 177.998 177.584 0.292 0.000 1.223 338 A CA 0.003 52.166 52.037 0.210 0.000 0.833 338 A CB -0.586 18.481 19.000 0.110 0.000 0.830 338 A HN 0.264 nan 8.150 nan 0.000 0.483 339 H N 0.341 119.632 119.070 0.368 0.000 2.815 339 H HA 0.097 4.652 4.556 -0.001 0.000 0.350 339 H C -1.810 173.678 175.328 0.268 0.000 1.080 339 H CA -1.178 55.059 56.048 0.315 0.000 1.433 339 H CB 1.155 31.141 29.762 0.372 0.000 1.432 339 H HN 0.001 nan 8.280 nan 0.000 0.592 340 P HA -0.176 nan 4.420 nan 0.000 0.220 340 P C 1.277 178.664 177.300 0.144 0.000 1.144 340 P CA 0.883 63.962 63.100 -0.035 0.000 0.800 340 P CB -0.138 31.464 31.700 -0.163 0.000 0.772 341 F N -0.700 119.347 119.950 0.163 0.000 2.171 341 F HA -0.108 4.418 4.527 -0.001 0.000 0.300 341 F C 1.427 177.090 175.800 -0.229 0.000 1.090 341 F CA 1.269 59.213 58.000 -0.094 0.000 1.293 341 F CB -0.689 38.120 39.000 -0.318 0.000 1.013 341 F HN -0.164 nan 8.300 nan 0.000 0.486 342 F N 0.468 120.530 119.950 0.185 0.000 2.765 342 F HA 0.139 4.665 4.527 -0.002 0.000 0.302 342 F C 1.910 177.738 175.800 0.046 0.000 1.111 342 F CA -0.084 57.949 58.000 0.056 0.000 1.359 342 F CB -1.132 38.115 39.000 0.412 0.000 1.097 342 F HN -0.007 nan 8.300 nan 0.000 0.577 343 E N 0.574 120.870 120.200 0.160 0.000 2.196 343 E HA -0.329 4.020 4.350 -0.001 0.000 0.222 343 E C 2.066 178.708 176.600 0.069 0.000 1.072 343 E CA 2.367 58.832 56.400 0.109 0.000 0.902 343 E CB -0.172 29.555 29.700 0.044 0.000 0.780 343 E HN 0.431 nan 8.360 nan 0.000 0.467 344 S N -0.485 115.215 115.700 -0.001 0.000 2.548 344 S HA 0.095 4.565 4.470 -0.001 0.000 0.215 344 S C 0.746 175.301 174.600 -0.074 0.000 0.976 344 S CA -0.385 57.795 58.200 -0.033 0.000 0.908 344 S CB 0.285 63.448 63.200 -0.061 0.000 0.781 344 S HN -0.038 nan 8.310 nan 0.000 0.519 345 V N 2.828 122.668 119.914 -0.123 0.000 2.763 345 V HA 0.142 4.262 4.120 -0.001 0.000 0.306 345 V C 0.425 176.327 176.094 -0.321 0.000 1.059 345 V CA 0.359 62.448 62.300 -0.352 0.000 1.138 345 V CB 0.814 32.154 31.823 -0.805 0.000 0.940 345 V HN 0.403 nan 8.190 nan 0.000 0.489 346 T N 4.845 119.217 114.554 -0.303 0.000 2.947 346 T HA 0.195 4.544 4.350 -0.001 0.000 0.337 346 T C 0.408 175.012 174.700 -0.160 0.000 1.139 346 T CA -0.202 61.821 62.100 -0.130 0.000 0.992 346 T CB 0.232 69.075 68.868 -0.041 0.000 1.043 346 T HN 0.704 nan 8.240 nan 0.000 0.498 347 W N 1.352 122.662 121.300 0.018 0.000 2.392 347 W HA -0.036 4.623 4.660 -0.001 0.000 0.279 347 W C 1.784 178.320 176.519 0.029 0.000 1.225 347 W CA 0.409 57.759 57.345 0.009 0.000 1.233 347 W CB -0.105 29.352 29.460 -0.005 0.000 1.122 347 W HN 0.604 nan 8.180 nan 0.000 0.561 348 E N -0.098 120.235 120.200 0.222 0.000 2.153 348 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 348 E C 0.978 177.639 176.600 0.102 0.000 0.988 348 E CA 1.601 58.088 56.400 0.146 0.000 0.811 348 E CB -0.593 29.171 29.700 0.106 0.000 0.746 348 E HN 0.648 nan 8.360 nan 0.000 0.466 349 N N -1.068 117.683 118.700 0.085 0.000 2.387 349 N HA 0.171 4.911 4.740 -0.001 0.000 0.259 349 N C 0.707 176.269 175.510 0.087 0.000 1.369 349 N CA -0.158 52.935 53.050 0.073 0.000 0.867 349 N CB 0.020 38.522 38.487 0.025 0.000 1.341 349 N HN -0.078 nan 8.380 nan 0.000 0.495 350 L N 1.168 122.465 121.223 0.124 0.000 2.054 350 L HA -0.342 3.997 4.340 -0.001 0.000 0.220 350 L C 2.744 179.763 176.870 0.248 0.000 1.081 350 L CA 2.016 56.955 54.840 0.164 0.000 0.780 350 L CB -0.796 41.343 42.059 0.133 0.000 0.893 350 L HN 0.639 nan 8.230 nan 0.000 0.438 351 H N -0.583 118.486 119.070 -0.003 0.000 2.545 351 H HA -0.092 4.463 4.556 -0.001 0.000 0.282 351 H C 1.655 176.748 175.328 -0.391 0.000 1.020 351 H CA 0.847 56.677 56.048 -0.364 0.000 1.243 351 H CB -0.183 29.250 29.762 -0.548 0.000 1.377 351 H HN 0.492 nan 8.280 nan 0.000 0.581 352 Q N 0.855 120.357 119.800 -0.497 0.000 2.354 352 Q HA 0.077 4.416 4.340 -0.001 0.000 0.203 352 Q C 0.452 176.403 176.000 -0.082 0.000 0.933 352 Q CA 0.213 55.784 55.803 -0.386 0.000 0.901 352 Q CB 0.420 28.994 28.738 -0.272 0.000 1.007 352 Q HN 0.687 nan 8.270 nan 0.000 0.495 353 Q N 1.039 120.884 119.800 0.075 0.000 2.354 353 Q HA 0.170 4.509 4.340 -0.001 0.000 0.244 353 Q C -0.458 175.654 176.000 0.186 0.000 0.969 353 Q CA 0.150 56.040 55.803 0.146 0.000 0.885 353 Q CB 0.648 29.517 28.738 0.218 0.000 1.241 353 Q HN -0.065 nan 8.270 nan 0.000 0.461 354 T N 4.040 118.586 114.554 -0.014 0.000 2.727 354 T HA 0.240 4.589 4.350 -0.001 0.000 0.295 354 T C -2.230 172.207 174.700 -0.438 0.000 0.915 354 T CA -1.285 60.729 62.100 -0.142 0.000 1.066 354 T CB 0.231 69.021 68.868 -0.131 0.000 0.891 354 T HN 0.334 nan 8.240 nan 0.000 0.516 355 P HA 0.181 nan 4.420 nan 0.000 0.269 355 P C -2.245 174.583 177.300 -0.786 0.000 1.209 355 P CA -1.226 61.060 63.100 -1.357 0.000 0.776 355 P CB -0.242 30.910 31.700 -0.914 0.000 0.876 356 P HA 0.111 nan 4.420 nan 0.000 0.275 356 P C -0.699 176.457 177.300 -0.239 0.000 1.228 356 P CA -0.158 62.715 63.100 -0.379 0.000 0.786 356 P CB 0.720 32.242 31.700 -0.297 0.000 0.927 357 K N 2.351 122.641 120.400 -0.185 0.000 2.412 357 K HA 0.167 4.487 4.320 -0.001 0.000 0.284 357 K C 0.308 176.816 176.600 -0.154 0.000 1.046 357 K CA -0.291 55.907 56.287 -0.148 0.000 0.999 357 K CB -0.025 32.406 32.500 -0.116 0.000 0.941 357 K HN 0.451 nan 8.250 nan 0.000 0.474 358 L N 4.231 125.345 121.223 -0.181 0.000 2.600 358 L HA 0.004 4.344 4.340 -0.001 0.000 0.278 358 L C -0.005 176.758 176.870 -0.180 0.000 1.139 358 L CA 0.576 55.256 54.840 -0.266 0.000 0.933 358 L CB -0.502 41.359 42.059 -0.330 0.000 1.266 358 L HN 0.788 nan 8.230 nan 0.000 0.471 359 T N 0.000 114.448 114.554 -0.177 0.000 3.816 359 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 359 T CA 0.000 62.040 62.100 -0.100 0.000 1.349 359 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658