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 3bfc_1_A DATA FIRST_RESID 26 DATA SEQUENCE VQQVQKKLAA LEKQSGGRLG VALINTADNS QVXLYRADER FAMcSTSKVM DATA SEQUENCE TAAAVLKQSE THDGILQQKM TIKKADLTNW NPVTEKYVGN TMTLAELSAA DATA SEQUENCE TLQYSDNTAM NKLLAHLGGP GNVTAFARSI GDTTFRLDRK EPELNTAIPG DATA SEQUENCE DERDTTSPLA MAKSLRKLTL GDALAGPQRA QLVDWLKGNT TGGQSIRAGL DATA SEQUENCE PAHWVVGDKT GAcXDYGTTN DIAVIWPXED RAPLVLVTYF TQPQQDAKWR DATA SEQUENCE KDVLAAAAKI VTEGK 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 26 V HA 0.000 nan 4.120 nan 0.000 0.244 26 V C 0.000 176.109 176.094 0.025 0.000 1.182 26 V CA 0.000 62.311 62.300 0.019 0.000 1.235 26 V CB 0.000 31.834 31.823 0.018 0.000 1.184 27 Q N 0.504 120.319 119.800 0.024 0.000 2.364 27 Q HA -0.215 4.147 4.340 0.037 0.000 0.207 27 Q C 1.894 177.911 176.000 0.027 0.000 0.970 27 Q CA 1.751 57.572 55.803 0.029 0.000 0.888 27 Q CB -0.025 28.728 28.738 0.024 0.000 0.951 27 Q HN 0.726 nan 8.270 nan 0.000 0.469 28 Q N -0.609 119.203 119.800 0.020 0.000 2.212 28 Q HA -0.035 4.327 4.340 0.037 0.000 0.199 28 Q C 2.033 178.040 176.000 0.010 0.000 0.950 28 Q CA 0.776 56.587 55.803 0.014 0.000 0.863 28 Q CB 0.049 28.793 28.738 0.009 0.000 0.944 28 Q HN 0.114 nan 8.270 nan 0.000 0.465 29 V N 0.820 120.741 119.914 0.012 0.000 2.427 29 V HA -0.227 3.915 4.120 0.037 0.000 0.248 29 V C 2.151 178.252 176.094 0.011 0.000 1.051 29 V CA 1.451 63.753 62.300 0.005 0.000 1.048 29 V CB -0.402 31.426 31.823 0.009 0.000 0.666 29 V HN 0.357 nan 8.190 nan 0.000 0.456 30 Q N 0.729 120.555 119.800 0.042 0.000 2.046 30 Q HA -0.209 4.153 4.340 0.037 0.000 0.200 30 Q C 2.359 178.405 176.000 0.077 0.000 0.975 30 Q CA 2.023 57.880 55.803 0.089 0.000 0.836 30 Q CB -0.377 28.422 28.738 0.102 0.000 0.896 30 Q HN 0.846 nan 8.270 nan 0.000 0.428 31 K N 0.437 120.865 120.400 0.048 0.000 2.148 31 K HA -0.088 4.254 4.320 0.037 0.000 0.204 31 K C 1.854 178.458 176.600 0.007 0.000 1.050 31 K CA 1.158 57.469 56.287 0.039 0.000 0.942 31 K CB -0.051 32.467 32.500 0.029 0.000 0.724 31 K HN -0.033 nan 8.250 nan 0.000 0.446 32 K N 0.852 121.243 120.400 -0.015 0.000 2.062 32 K HA 0.005 4.347 4.320 0.037 0.000 0.205 32 K C 2.175 178.718 176.600 -0.095 0.000 1.051 32 K CA 1.244 57.505 56.287 -0.044 0.000 0.941 32 K CB -0.163 32.312 32.500 -0.042 0.000 0.719 32 K HN 0.130 nan 8.250 nan 0.000 0.440 33 L N 0.586 121.721 121.223 -0.147 0.000 2.017 33 L HA -0.179 4.183 4.340 0.037 0.000 0.208 33 L C 2.604 179.232 176.870 -0.403 0.000 1.073 33 L CA 1.186 55.823 54.840 -0.339 0.000 0.745 33 L CB -0.595 41.164 42.059 -0.500 0.000 0.894 33 L HN 0.202 nan 8.230 nan 0.000 0.432 34 A N -0.087 122.614 122.820 -0.199 0.000 1.933 34 A HA -0.171 4.171 4.320 0.037 0.000 0.218 34 A C 2.471 180.066 177.584 0.018 0.000 1.175 34 A CA 1.776 53.834 52.037 0.035 0.000 0.628 34 A CB -0.609 18.514 19.000 0.206 0.000 0.814 34 A HN 0.429 nan 8.150 nan 0.000 0.444 35 A N -0.654 122.157 122.820 -0.015 0.000 1.929 35 A HA 0.096 4.438 4.320 0.037 0.000 0.216 35 A C 2.072 179.643 177.584 -0.023 0.000 1.176 35 A CA 1.489 53.523 52.037 -0.005 0.000 0.628 35 A CB -0.507 18.487 19.000 -0.009 0.000 0.816 35 A HN 0.702 nan 8.150 nan 0.000 0.444 36 L N 0.329 121.510 121.223 -0.070 0.000 2.046 36 L HA -0.137 4.226 4.340 0.037 0.000 0.208 36 L C 2.184 179.023 176.870 -0.051 0.000 1.077 36 L CA 2.747 57.536 54.840 -0.085 0.000 0.747 36 L CB -0.691 41.283 42.059 -0.141 0.000 0.896 36 L HN 0.600 nan 8.230 nan 0.000 0.432 37 E N -0.396 119.784 120.200 -0.033 0.000 2.047 37 E HA -0.302 4.070 4.350 0.037 0.000 0.191 37 E C 2.286 178.965 176.600 0.132 0.000 0.987 37 E CA 1.379 57.837 56.400 0.096 0.000 0.799 37 E CB -0.184 29.609 29.700 0.155 0.000 0.752 37 E HN 0.529 nan 8.360 nan 0.000 0.449 38 K N 0.101 120.559 120.400 0.096 0.000 2.103 38 K HA -0.207 4.135 4.320 0.037 0.000 0.207 38 K C 2.182 178.825 176.600 0.073 0.000 1.048 38 K CA 1.693 58.033 56.287 0.089 0.000 0.930 38 K CB 0.055 32.597 32.500 0.071 0.000 0.716 38 K HN 0.195 nan 8.250 nan 0.000 0.444 39 Q N -0.409 119.420 119.800 0.050 0.000 2.245 39 Q HA -0.074 4.288 4.340 0.037 0.000 0.201 39 Q C 2.015 178.047 176.000 0.054 0.000 0.955 39 Q CA 1.418 57.242 55.803 0.037 0.000 0.870 39 Q CB 0.259 29.002 28.738 0.009 0.000 0.945 39 Q HN 0.396 nan 8.270 nan 0.000 0.461 40 S N -1.136 114.612 115.700 0.080 0.000 2.446 40 S HA 0.075 4.567 4.470 0.037 0.000 0.225 40 S C 1.615 176.354 174.600 0.231 0.000 1.016 40 S CA 0.592 58.873 58.200 0.136 0.000 0.943 40 S CB 0.148 63.414 63.200 0.110 0.000 0.786 40 S HN 0.481 nan 8.310 nan 0.000 0.508 41 G N 0.339 109.256 108.800 0.195 0.000 2.148 41 G HA2 -0.041 3.941 3.960 0.037 0.000 0.254 41 G HA3 -0.041 3.941 3.960 0.037 0.000 0.254 41 G C 0.379 175.376 174.900 0.162 0.000 0.981 41 G CA 0.195 45.389 45.100 0.155 0.000 0.670 41 G HN 1.141 nan 8.290 nan 0.000 0.528 42 G N -1.192 107.763 108.800 0.259 0.000 3.217 42 G HA2 0.718 4.700 3.960 0.037 0.000 0.213 42 G HA3 0.718 4.700 3.960 0.037 0.000 0.213 42 G C -0.453 174.513 174.900 0.109 0.000 1.294 42 G CA -0.372 44.748 45.100 0.033 0.000 0.987 42 G HN 0.565 nan 8.290 nan 0.000 0.584 43 R N -0.468 120.011 120.500 -0.034 0.000 2.393 43 R HA 0.568 4.930 4.340 0.037 0.000 0.315 43 R C -1.572 175.004 176.300 0.460 0.000 0.952 43 R CA -0.600 55.617 56.100 0.196 0.000 0.842 43 R CB 1.277 31.615 30.300 0.064 0.000 1.163 43 R HN 0.364 nan 8.270 nan 0.000 0.450 44 L N 3.303 124.879 121.223 0.588 0.000 2.317 44 L HA 0.739 5.101 4.340 0.037 0.000 0.281 44 L C -0.666 176.517 176.870 0.521 0.000 1.024 44 L CA -0.047 55.133 54.840 0.566 0.000 0.810 44 L CB 2.071 44.342 42.059 0.355 0.000 1.240 44 L HN 0.720 nan 8.230 nan 0.000 0.427 45 G N 4.393 113.260 108.800 0.111 0.000 2.626 45 G HA2 0.628 4.610 3.960 0.037 0.000 0.304 45 G HA3 0.628 4.610 3.960 0.037 0.000 0.304 45 G C -1.827 173.010 174.900 -0.104 0.000 1.385 45 G CA -0.390 44.665 45.100 -0.075 0.000 0.957 45 G HN 0.545 nan 8.290 nan 0.000 0.504 46 V N 0.784 120.726 119.914 0.047 0.000 2.789 46 V HA 0.880 5.022 4.120 0.037 0.000 0.311 46 V C -0.081 176.002 176.094 -0.018 0.000 1.073 46 V CA -0.775 61.511 62.300 -0.024 0.000 0.921 46 V CB 1.830 33.660 31.823 0.012 0.000 1.009 46 V HN 1.251 nan 8.190 nan 0.000 0.426 47 A N 4.430 127.200 122.820 -0.083 0.000 2.442 47 A HA 0.835 5.177 4.320 0.037 0.000 0.284 47 A C -1.618 175.920 177.584 -0.077 0.000 1.058 47 A CA -0.366 51.632 52.037 -0.065 0.000 0.738 47 A CB 1.363 20.312 19.000 -0.085 0.000 1.242 47 A HN 0.949 nan 8.150 nan 0.000 0.421 48 L N 3.501 124.693 121.223 -0.051 0.000 2.356 48 L HA 0.805 5.167 4.340 0.037 0.000 0.277 48 L C -1.309 175.529 176.870 -0.054 0.000 0.996 48 L CA -0.347 54.458 54.840 -0.058 0.000 0.822 48 L CB 1.261 43.295 42.059 -0.043 0.000 1.256 48 L HN 0.590 nan 8.230 nan 0.000 0.413 49 I N 4.634 125.161 120.570 -0.072 0.000 2.406 49 I HA 0.376 4.568 4.170 0.037 0.000 0.290 49 I C -0.500 175.566 176.117 -0.086 0.000 0.999 49 I CA -0.615 60.643 61.300 -0.069 0.000 1.124 49 I CB 1.665 39.622 38.000 -0.072 0.000 1.289 49 I HN 0.587 nan 8.210 nan 0.000 0.441 50 N N 4.417 123.075 118.700 -0.071 0.000 2.462 50 N HA 0.088 4.850 4.740 0.037 0.000 0.242 50 N C 0.969 176.432 175.510 -0.078 0.000 1.010 50 N CA -0.228 52.773 53.050 -0.081 0.000 0.939 50 N CB 1.303 39.755 38.487 -0.059 0.000 1.127 50 N HN 0.716 nan 8.380 nan 0.000 0.509 51 T N 0.428 114.923 114.554 -0.100 0.000 3.155 51 T HA -0.002 4.370 4.350 0.037 0.000 0.264 51 T C 1.552 176.216 174.700 -0.061 0.000 1.160 51 T CA 0.752 62.803 62.100 -0.081 0.000 1.075 51 T CB 0.005 68.815 68.868 -0.097 0.000 0.921 51 T HN 0.377 nan 8.240 nan 0.000 0.533 52 A N 2.714 125.497 122.820 -0.062 0.000 1.897 52 A HA 0.057 4.399 4.320 0.037 0.000 0.215 52 A C 1.838 179.402 177.584 -0.033 0.000 1.181 52 A CA 1.377 53.387 52.037 -0.046 0.000 0.620 52 A CB -0.229 18.742 19.000 -0.048 0.000 0.821 52 A HN 0.730 nan 8.150 nan 0.000 0.443 53 D N -4.168 116.213 120.400 -0.033 0.000 2.562 53 D HA 0.086 4.748 4.640 0.037 0.000 0.246 53 D C 0.047 176.332 176.300 -0.025 0.000 1.347 53 D CA -0.073 53.912 54.000 -0.024 0.000 0.800 53 D CB -0.626 40.162 40.800 -0.020 0.000 1.111 53 D HN 0.125 nan 8.370 nan 0.000 0.508 54 N N 0.329 119.010 118.700 -0.032 0.000 2.741 54 N HA -0.172 4.590 4.740 0.037 0.000 0.251 54 N C -0.357 175.137 175.510 -0.026 0.000 1.112 54 N CA 1.185 54.217 53.050 -0.031 0.000 0.750 54 N CB -1.752 36.720 38.487 -0.025 0.000 1.119 54 N HN 0.629 nan 8.380 nan 0.000 0.561 55 S N -0.340 115.345 115.700 -0.026 0.000 2.600 55 S HA 0.454 4.946 4.470 0.037 0.000 0.265 55 S C 0.216 174.803 174.600 -0.022 0.000 1.325 55 S CA -0.293 57.895 58.200 -0.019 0.000 1.002 55 S CB 1.856 65.046 63.200 -0.016 0.000 0.921 55 S HN 0.229 nan 8.310 nan 0.000 0.554 56 Q N 0.152 119.944 119.800 -0.014 0.000 2.389 56 Q HA 0.700 5.062 4.340 0.037 0.000 0.277 56 Q C -1.231 174.768 176.000 -0.001 0.000 1.082 56 Q CA -0.989 54.806 55.803 -0.013 0.000 0.810 56 Q CB 2.240 30.972 28.738 -0.011 0.000 1.374 56 Q HN 0.552 nan 8.270 nan 0.000 0.422 60 Y N 2.290 122.601 120.300 0.018 0.000 2.301 60 Y HA 0.432 5.003 4.550 0.036 0.000 0.325 60 Y C 0.357 176.307 175.900 0.083 0.000 1.103 60 Y CA -0.561 57.565 58.100 0.044 0.000 1.182 60 Y CB 1.318 39.801 38.460 0.039 0.000 1.139 60 Y HN 0.636 nan 8.280 nan 0.000 0.443 61 R N 2.758 123.157 120.500 -0.168 0.000 3.627 61 R HA -0.284 4.079 4.340 0.037 0.000 0.281 61 R C 1.041 177.440 176.300 0.165 0.000 1.140 61 R CA 0.743 56.855 56.100 0.020 0.000 0.761 61 R CB -1.492 28.914 30.300 0.177 0.000 1.181 61 R HN 0.695 nan 8.270 nan 0.000 0.472 62 A N 0.249 123.123 122.820 0.090 0.000 2.070 62 A HA -0.156 4.186 4.320 0.037 0.000 0.220 62 A C 1.455 179.099 177.584 0.100 0.000 1.159 62 A CA 1.545 53.633 52.037 0.085 0.000 0.656 62 A CB 0.025 19.050 19.000 0.042 0.000 0.800 62 A HN 0.309 nan 8.150 nan 0.000 0.453 63 D N -0.353 120.101 120.400 0.089 0.000 2.369 63 D HA 0.092 4.754 4.640 0.037 0.000 0.211 63 D C 0.173 176.531 176.300 0.098 0.000 1.077 63 D CA 0.060 54.107 54.000 0.079 0.000 0.842 63 D CB 0.178 41.001 40.800 0.038 0.000 0.947 63 D HN 0.581 nan 8.370 nan 0.000 0.509 64 E N 0.962 121.249 120.200 0.144 0.000 2.373 64 E HA 0.256 4.628 4.350 0.037 0.000 0.263 64 E C 0.235 176.935 176.600 0.168 0.000 1.073 64 E CA -0.257 56.200 56.400 0.094 0.000 0.894 64 E CB 1.448 31.171 29.700 0.039 0.000 1.008 64 E HN -0.108 nan 8.360 nan 0.000 0.420 65 R N 1.542 122.044 120.500 0.004 0.000 2.410 65 R HA 0.398 4.760 4.340 0.037 0.000 0.288 65 R C -0.844 175.396 176.300 -0.099 0.000 1.051 65 R CA -0.135 55.993 56.100 0.048 0.000 1.021 65 R CB 0.572 30.856 30.300 -0.026 0.000 1.032 65 R HN 0.312 nan 8.270 nan 0.000 0.481 66 F N -0.032 119.916 119.950 -0.004 0.000 2.599 66 F HA 0.441 4.989 4.527 0.035 0.000 0.311 66 F C 0.057 175.737 175.800 -0.201 0.000 1.076 66 F CA -1.027 56.919 58.000 -0.089 0.000 0.937 66 F CB 1.654 40.615 39.000 -0.064 0.000 1.282 66 F HN 0.491 nan 8.300 nan 0.000 0.460 67 A N 2.826 125.621 122.820 -0.041 0.000 2.450 67 A HA 0.410 4.753 4.320 0.037 0.000 0.255 67 A C 0.569 178.002 177.584 -0.251 0.000 1.096 67 A CA -0.209 51.756 52.037 -0.119 0.000 0.778 67 A CB 0.224 19.174 19.000 -0.084 0.000 1.031 67 A HN 0.934 nan 8.150 nan 0.000 0.494 68 M N 2.218 121.678 119.600 -0.233 0.000 2.435 68 M HA -0.001 4.501 4.480 0.037 0.000 0.265 68 M C 1.606 177.817 176.300 -0.149 0.000 1.104 68 M CA 0.931 56.072 55.300 -0.265 0.000 1.140 68 M CB -1.034 31.516 32.600 -0.083 0.000 1.372 68 M HN 1.023 nan 8.290 nan 0.000 0.456 69 c N -0.643 117.896 118.600 -0.101 0.000 0.170 69 c HA -0.335 4.257 4.570 0.037 0.000 0.017 69 c C 2.302 176.377 174.090 -0.026 0.000 0.171 69 c CA 0.803 57.098 56.329 -0.056 0.000 0.499 69 c CB -2.122 40.354 42.510 -0.056 0.000 3.212 69 c HN 0.560 nan 8.230 nan 0.000 1.118 70 S N 1.485 117.164 115.700 -0.035 0.000 2.420 70 S HA -0.163 4.329 4.470 0.037 0.000 0.237 70 S C 1.849 176.469 174.600 0.034 0.000 1.023 70 S CA 2.392 60.587 58.200 -0.008 0.000 0.991 70 S CB -0.912 62.260 63.200 -0.047 0.000 0.792 70 S HN 1.215 nan 8.310 nan 0.000 0.488 71 T N 0.398 114.984 114.554 0.053 0.000 3.072 71 T HA -0.030 4.342 4.350 0.037 0.000 0.266 71 T C 1.757 176.559 174.700 0.170 0.000 1.127 71 T CA 1.125 63.299 62.100 0.124 0.000 1.107 71 T CB -0.487 68.509 68.868 0.215 0.000 0.910 71 T HN 0.478 nan 8.240 nan 0.000 0.513 72 S N 1.171 116.965 115.700 0.158 0.000 2.515 72 S HA 0.053 4.545 4.470 0.037 0.000 0.231 72 S C 1.811 176.539 174.600 0.214 0.000 0.987 72 S CA 0.154 58.508 58.200 0.255 0.000 0.936 72 S CB -0.421 62.883 63.200 0.172 0.000 0.766 72 S HN 0.579 nan 8.310 nan 0.000 0.528 73 K N 0.836 121.311 120.400 0.126 0.000 2.362 73 K HA 0.064 4.407 4.320 0.037 0.000 0.200 73 K C 1.744 178.386 176.600 0.070 0.000 1.046 73 K CA 0.915 57.249 56.287 0.078 0.000 0.952 73 K CB -0.292 32.232 32.500 0.040 0.000 0.753 73 K HN 0.285 nan 8.250 nan 0.000 0.466 74 V N 0.949 120.924 119.914 0.102 0.000 2.270 74 V HA -0.242 3.900 4.120 0.037 0.000 0.245 74 V C 2.212 178.358 176.094 0.086 0.000 1.043 74 V CA 1.570 63.929 62.300 0.098 0.000 1.014 74 V CB -0.311 31.581 31.823 0.115 0.000 0.645 74 V HN 0.313 nan 8.190 nan 0.000 0.447 75 M N 0.424 120.077 119.600 0.087 0.000 2.108 75 M HA -0.164 4.338 4.480 0.037 0.000 0.261 75 M C 2.092 178.390 176.300 -0.004 0.000 1.066 75 M CA 2.172 57.479 55.300 0.012 0.000 1.107 75 M CB -0.888 31.558 32.600 -0.257 0.000 1.356 75 M HN 0.375 nan 8.290 nan 0.000 0.406 76 T N 0.390 114.968 114.554 0.041 0.000 2.708 76 T HA -0.076 4.296 4.350 0.037 0.000 0.266 76 T C 1.802 176.463 174.700 -0.065 0.000 1.037 76 T CA 1.660 63.762 62.100 0.002 0.000 1.146 76 T CB -0.710 68.189 68.868 0.051 0.000 0.865 76 T HN 0.552 nan 8.240 nan 0.000 0.435 77 A N 1.331 124.131 122.820 -0.034 0.000 1.930 77 A HA 0.212 4.554 4.320 0.037 0.000 0.217 77 A C 2.606 180.182 177.584 -0.013 0.000 1.175 77 A CA 1.692 53.712 52.037 -0.029 0.000 0.627 77 A CB -0.979 18.009 19.000 -0.020 0.000 0.815 77 A HN 0.503 nan 8.150 nan 0.000 0.443 78 A N -0.226 122.568 122.820 -0.043 0.000 1.969 78 A HA 0.213 4.555 4.320 0.037 0.000 0.218 78 A C 2.410 179.696 177.584 -0.496 0.000 1.169 78 A CA 1.793 53.775 52.037 -0.092 0.000 0.635 78 A CB -0.776 18.267 19.000 0.071 0.000 0.810 78 A HN 0.973 nan 8.150 nan 0.000 0.445 79 A N -0.589 121.765 122.820 -0.778 0.000 1.930 79 A HA 0.053 4.395 4.320 0.037 0.000 0.217 79 A C 2.175 179.482 177.584 -0.462 0.000 1.175 79 A CA 1.612 52.977 52.037 -1.119 0.000 0.627 79 A CB -0.729 17.832 19.000 -0.732 0.000 0.815 79 A HN 0.343 nan 8.150 nan 0.000 0.443 80 V N 0.118 119.895 119.914 -0.227 0.000 2.358 80 V HA -0.222 3.920 4.120 0.037 0.000 0.246 80 V C 2.520 178.582 176.094 -0.053 0.000 1.047 80 V CA 1.780 64.032 62.300 -0.080 0.000 1.035 80 V CB -0.692 31.110 31.823 -0.035 0.000 0.658 80 V HN 0.565 nan 8.190 nan 0.000 0.452 81 L N -0.014 121.188 121.223 -0.035 0.000 2.083 81 L HA -0.181 4.181 4.340 0.037 0.000 0.209 81 L C 2.609 179.475 176.870 -0.006 0.000 1.083 81 L CA 1.498 56.346 54.840 0.014 0.000 0.752 81 L CB -0.575 41.515 42.059 0.052 0.000 0.899 81 L HN 0.307 nan 8.230 nan 0.000 0.433 82 K N 0.660 121.022 120.400 -0.063 0.000 2.032 82 K HA -0.214 4.128 4.320 0.037 0.000 0.209 82 K C 2.028 178.653 176.600 0.043 0.000 1.048 82 K CA 1.660 57.960 56.287 0.023 0.000 0.927 82 K CB -0.275 32.252 32.500 0.045 0.000 0.712 82 K HN 0.298 nan 8.250 nan 0.000 0.441 83 Q N 0.069 119.862 119.800 -0.012 0.000 2.096 83 Q HA -0.155 4.207 4.340 0.037 0.000 0.204 83 Q C 1.996 178.052 176.000 0.093 0.000 0.982 83 Q CA 2.016 57.815 55.803 -0.008 0.000 0.850 83 Q CB -0.338 28.314 28.738 -0.143 0.000 0.901 83 Q HN 0.589 nan 8.270 nan 0.000 0.422 84 S N 0.469 116.204 115.700 0.057 0.000 2.493 84 S HA -0.181 4.311 4.470 0.037 0.000 0.243 84 S C 1.450 176.103 174.600 0.088 0.000 0.991 84 S CA 1.123 59.370 58.200 0.079 0.000 0.957 84 S CB -0.161 63.063 63.200 0.041 0.000 0.756 84 S HN 0.345 nan 8.310 nan 0.000 0.521 85 E N 0.795 121.050 120.200 0.091 0.000 2.274 85 E HA -0.056 4.316 4.350 0.037 0.000 0.194 85 E C 1.837 178.487 176.600 0.083 0.000 0.996 85 E CA 1.468 57.913 56.400 0.075 0.000 0.840 85 E CB -0.039 29.705 29.700 0.074 0.000 0.772 85 E HN 0.952 nan 8.360 nan 0.000 0.491 86 T N -3.052 111.588 114.554 0.143 0.000 2.959 86 T HA 0.077 4.449 4.350 0.037 0.000 0.254 86 T C 0.239 174.939 174.700 0.001 0.000 1.003 86 T CA -0.292 61.859 62.100 0.084 0.000 0.950 86 T CB 0.049 68.970 68.868 0.088 0.000 1.090 86 T HN -0.033 nan 8.240 nan 0.000 0.503 87 H N 2.364 121.451 119.070 0.028 0.000 2.691 87 H HA 0.564 5.143 4.556 0.038 0.000 0.281 87 H C -0.765 174.576 175.328 0.022 0.000 1.121 87 H CA -1.385 54.680 56.048 0.029 0.000 1.254 87 H CB 0.350 30.138 29.762 0.042 0.000 1.390 87 H HN 0.130 nan 8.280 nan 0.000 0.491 88 D N 1.881 122.328 120.400 0.079 0.000 2.493 88 D HA 0.089 4.751 4.640 0.037 0.000 0.240 88 D C 1.368 177.702 176.300 0.058 0.000 1.142 88 D CA 1.680 55.712 54.000 0.052 0.000 0.872 88 D CB 0.457 41.270 40.800 0.022 0.000 1.173 88 D HN 0.895 nan 8.370 nan 0.000 0.467 89 G N 3.728 112.553 108.800 0.043 0.000 2.180 89 G HA2 -0.353 3.629 3.960 0.037 0.000 0.263 89 G HA3 -0.353 3.629 3.960 0.037 0.000 0.263 89 G C 1.271 176.192 174.900 0.035 0.000 0.989 89 G CA 0.522 45.642 45.100 0.033 0.000 0.692 89 G HN 0.657 nan 8.290 nan 0.000 0.526 90 I N -0.128 120.473 120.570 0.052 0.000 2.335 90 I HA -0.137 4.055 4.170 0.037 0.000 0.251 90 I C 2.514 178.621 176.117 -0.017 0.000 1.129 90 I CA 1.505 62.824 61.300 0.031 0.000 1.402 90 I CB -0.026 38.001 38.000 0.046 0.000 1.069 90 I HN 0.379 nan 8.210 nan 0.000 0.424 91 L N 0.036 121.260 121.223 0.002 0.000 2.456 91 L HA -0.171 4.192 4.340 0.037 0.000 0.224 91 L C 1.737 178.608 176.870 0.003 0.000 1.148 91 L CA 0.555 55.400 54.840 0.008 0.000 0.825 91 L CB -0.406 41.684 42.059 0.052 0.000 0.937 91 L HN 0.306 nan 8.230 nan 0.000 0.450 92 Q N -0.933 118.868 119.800 0.001 0.000 2.319 92 Q HA 0.094 4.456 4.340 0.037 0.000 0.202 92 Q C 0.133 176.127 176.000 -0.010 0.000 0.896 92 Q CA 0.162 55.966 55.803 0.001 0.000 0.942 92 Q CB 0.305 29.049 28.738 0.010 0.000 1.083 92 Q HN 0.234 nan 8.270 nan 0.000 0.510 93 Q N 0.918 120.703 119.800 -0.025 0.000 2.332 93 Q HA 0.140 4.502 4.340 0.037 0.000 0.263 93 Q C -0.400 175.573 176.000 -0.045 0.000 0.979 93 Q CA 0.408 56.194 55.803 -0.028 0.000 0.885 93 Q CB 0.734 29.450 28.738 -0.036 0.000 1.218 93 Q HN 0.144 nan 8.270 nan 0.000 0.405 94 K N 1.996 122.380 120.400 -0.026 0.000 2.098 94 K HA 0.585 4.927 4.320 0.037 0.000 0.258 94 K C -0.055 176.527 176.600 -0.029 0.000 0.973 94 K CA -0.285 55.984 56.287 -0.031 0.000 0.898 94 K CB 1.140 33.633 32.500 -0.012 0.000 1.057 94 K HN 0.427 nan 8.250 nan 0.000 0.447 95 M N 1.167 120.743 119.600 -0.040 0.000 2.386 95 M HA 0.211 4.713 4.480 0.037 0.000 0.293 95 M C -0.882 175.402 176.300 -0.025 0.000 1.120 95 M CA -0.700 54.583 55.300 -0.029 0.000 0.909 95 M CB 2.555 35.130 32.600 -0.042 0.000 1.661 95 M HN 0.517 nan 8.290 nan 0.000 0.452 96 T N 3.942 118.492 114.554 -0.008 0.000 2.832 96 T HA 0.426 4.798 4.350 0.037 0.000 0.296 96 T C -0.063 174.636 174.700 -0.002 0.000 0.968 96 T CA -0.282 61.818 62.100 0.001 0.000 1.107 96 T CB 0.410 69.283 68.868 0.009 0.000 0.916 96 T HN 0.302 nan 8.240 nan 0.000 0.517 97 I N 4.024 124.599 120.570 0.008 0.000 2.336 97 I HA 0.408 4.600 4.170 0.037 0.000 0.292 97 I C 0.362 176.490 176.117 0.018 0.000 0.991 97 I CA -0.599 60.706 61.300 0.008 0.000 1.227 97 I CB 1.054 39.066 38.000 0.021 0.000 1.366 97 I HN 0.537 nan 8.210 nan 0.000 0.466 98 K N 4.526 124.933 120.400 0.011 0.000 2.375 98 K HA 0.352 4.694 4.320 0.037 0.000 0.249 98 K C 0.624 177.229 176.600 0.008 0.000 0.942 98 K CA -0.898 55.396 56.287 0.011 0.000 0.806 98 K CB 2.677 35.183 32.500 0.009 0.000 1.227 98 K HN 0.325 nan 8.250 nan 0.000 0.430 99 K N 1.330 121.735 120.400 0.007 0.000 2.228 99 K HA -0.227 4.115 4.320 0.037 0.000 0.205 99 K C 1.521 178.125 176.600 0.007 0.000 1.045 99 K CA 1.850 58.140 56.287 0.005 0.000 0.931 99 K CB -0.074 32.428 32.500 0.003 0.000 0.727 99 K HN 0.719 nan 8.250 nan 0.000 0.458 100 A N 0.740 123.565 122.820 0.008 0.000 2.066 100 A HA -0.109 4.233 4.320 0.037 0.000 0.218 100 A C 1.404 178.994 177.584 0.011 0.000 1.157 100 A CA 1.385 53.427 52.037 0.010 0.000 0.670 100 A CB -0.096 18.909 19.000 0.009 0.000 0.804 100 A HN 0.326 nan 8.150 nan 0.000 0.453 101 D N -0.030 120.376 120.400 0.009 0.000 2.234 101 D HA 0.039 4.701 4.640 0.037 0.000 0.205 101 D C 0.630 176.936 176.300 0.011 0.000 0.962 101 D CA 0.204 54.209 54.000 0.009 0.000 0.855 101 D CB -0.154 40.648 40.800 0.003 0.000 0.951 101 D HN 0.373 nan 8.370 nan 0.000 0.500 102 L N 1.620 122.849 121.223 0.009 0.000 2.543 102 L HA -0.020 4.342 4.340 0.037 0.000 0.285 102 L C 1.554 178.441 176.870 0.027 0.000 1.236 102 L CA 0.270 55.117 54.840 0.012 0.000 0.871 102 L CB 0.377 42.439 42.059 0.006 0.000 1.121 102 L HN 0.100 nan 8.230 nan 0.000 0.501 103 T N -1.648 112.931 114.554 0.042 0.000 2.664 103 T HA 0.169 4.541 4.350 0.037 0.000 0.232 103 T C 0.964 175.721 174.700 0.095 0.000 0.958 103 T CA -0.259 61.881 62.100 0.067 0.000 1.095 103 T CB 0.370 69.287 68.868 0.081 0.000 1.938 103 T HN 0.639 nan 8.240 nan 0.000 0.536 104 N N -0.516 118.267 118.700 0.138 0.000 2.398 104 N HA 0.007 4.769 4.740 0.037 0.000 0.188 104 N C -0.106 175.606 175.510 0.336 0.000 1.122 104 N CA -0.130 53.030 53.050 0.184 0.000 0.866 104 N CB 0.363 38.943 38.487 0.156 0.000 0.970 104 N HN 0.768 nan 8.380 nan 0.000 0.462 105 W N 1.443 122.762 121.300 0.032 0.000 2.822 105 W HA 0.290 4.957 4.660 0.012 0.000 0.317 105 W C -1.857 174.678 176.519 0.026 0.000 1.033 105 W CA -0.564 56.802 57.345 0.035 0.000 1.252 105 W CB 0.624 30.108 29.460 0.039 0.000 1.186 105 W HN -0.085 nan 8.180 nan 0.000 0.383 106 N N 6.426 124.930 118.700 -0.326 0.000 2.679 106 N HA 0.176 4.938 4.740 0.037 0.000 0.302 106 N C -1.661 173.589 175.510 -0.435 0.000 1.941 106 N CA -1.189 51.680 53.050 -0.302 0.000 0.875 106 N CB 0.967 39.374 38.487 -0.132 0.000 1.278 106 N HN 0.091 nan 8.380 nan 0.000 0.490 107 P HA -0.197 nan 4.420 nan 0.000 0.216 107 P C 0.825 177.908 177.300 -0.362 0.000 1.150 107 P CA 1.148 63.895 63.100 -0.588 0.000 0.843 107 P CB 0.572 31.898 31.700 -0.623 0.000 0.787 108 V N -0.142 119.594 119.914 -0.297 0.000 2.743 108 V HA -0.085 4.057 4.120 0.037 0.000 0.237 108 V C 2.846 178.924 176.094 -0.027 0.000 1.113 108 V CA 1.976 64.162 62.300 -0.191 0.000 1.141 108 V CB -1.648 30.038 31.823 -0.228 0.000 0.873 108 V HN 0.162 nan 8.190 nan 0.000 0.486 109 T N 0.982 115.490 114.554 -0.076 0.000 2.778 109 T HA -0.296 4.076 4.350 0.037 0.000 0.269 109 T C 1.578 176.303 174.700 0.042 0.000 1.050 109 T CA 1.950 64.040 62.100 -0.017 0.000 1.137 109 T CB -0.606 68.222 68.868 -0.067 0.000 0.860 109 T HN 0.793 nan 8.240 nan 0.000 0.468 110 E N 1.553 121.735 120.200 -0.030 0.000 2.409 110 E HA -0.109 4.263 4.350 0.037 0.000 0.198 110 E C 1.848 178.432 176.600 -0.026 0.000 1.024 110 E CA 0.713 57.093 56.400 -0.034 0.000 0.861 110 E CB -0.314 29.339 29.700 -0.079 0.000 0.788 110 E HN 0.488 nan 8.360 nan 0.000 0.521 111 K N -0.392 120.006 120.400 -0.004 0.000 2.444 111 K HA 0.025 4.367 4.320 0.037 0.000 0.193 111 K C 0.018 176.486 176.600 -0.220 0.000 1.024 111 K CA 0.347 56.567 56.287 -0.111 0.000 1.077 111 K CB 0.263 32.666 32.500 -0.162 0.000 0.833 111 K HN 0.231 nan 8.250 nan 0.000 0.517 112 Y N -0.148 120.106 120.300 -0.076 0.000 2.641 112 Y HA 0.129 4.699 4.550 0.034 0.000 0.248 112 Y C 0.154 176.026 175.900 -0.047 0.000 1.170 112 Y CA -0.820 57.245 58.100 -0.059 0.000 1.201 112 Y CB 0.556 38.979 38.460 -0.061 0.000 1.232 112 Y HN -0.315 nan 8.280 nan 0.000 0.537 113 V N 1.227 121.180 119.914 0.066 0.000 2.681 113 V HA 0.091 4.233 4.120 0.037 0.000 0.306 113 V C 1.394 177.503 176.094 0.025 0.000 1.077 113 V CA 1.668 63.989 62.300 0.034 0.000 1.224 113 V CB -0.084 31.742 31.823 0.005 0.000 0.879 113 V HN 0.780 nan 8.190 nan 0.000 0.494 114 G N 3.472 112.288 108.800 0.027 0.000 2.162 114 G HA2 -0.226 3.756 3.960 0.037 0.000 0.260 114 G HA3 -0.226 3.756 3.960 0.037 0.000 0.260 114 G C 0.140 175.058 174.900 0.030 0.000 0.976 114 G CA 0.344 45.456 45.100 0.019 0.000 0.655 114 G HN 0.669 nan 8.290 nan 0.000 0.533 115 N N -0.843 117.892 118.700 0.059 0.000 3.038 115 N HA 0.700 5.462 4.740 0.037 0.000 0.307 115 N C -0.068 175.496 175.510 0.091 0.000 1.441 115 N CA 0.274 53.373 53.050 0.081 0.000 0.772 115 N CB 1.400 39.953 38.487 0.111 0.000 1.651 115 N HN 0.431 nan 8.380 nan 0.000 0.593 116 T N -1.846 112.765 114.554 0.096 0.000 2.918 116 T HA 0.776 5.148 4.350 0.037 0.000 0.286 116 T C -0.262 174.441 174.700 0.005 0.000 1.026 116 T CA -0.645 61.479 62.100 0.040 0.000 1.031 116 T CB 1.248 70.129 68.868 0.022 0.000 1.046 116 T HN 0.306 nan 8.240 nan 0.000 0.479 117 M N 2.422 121.958 119.600 -0.107 0.000 2.386 117 M HA 0.388 4.890 4.480 0.037 0.000 0.293 117 M C 0.159 176.373 176.300 -0.144 0.000 1.120 117 M CA -0.840 54.322 55.300 -0.230 0.000 0.909 117 M CB 2.872 35.214 32.600 -0.431 0.000 1.661 117 M HN 1.011 nan 8.290 nan 0.000 0.452 118 T N -0.713 113.773 114.554 -0.115 0.000 2.828 118 T HA 0.387 4.760 4.350 0.037 0.000 0.290 118 T C 1.138 175.774 174.700 -0.107 0.000 1.019 118 T CA -0.765 61.287 62.100 -0.081 0.000 1.031 118 T CB 0.737 69.584 68.868 -0.035 0.000 1.001 118 T HN 0.660 nan 8.240 nan 0.000 0.531 119 L N 0.916 122.073 121.223 -0.110 0.000 2.127 119 L HA -0.057 4.305 4.340 0.037 0.000 0.211 119 L C 3.117 179.943 176.870 -0.073 0.000 1.089 119 L CA 1.501 56.257 54.840 -0.140 0.000 0.757 119 L CB -1.022 40.914 42.059 -0.205 0.000 0.899 119 L HN 0.946 nan 8.230 nan 0.000 0.434 120 A N 0.091 122.924 122.820 0.021 0.000 1.873 120 A HA -0.190 4.152 4.320 0.037 0.000 0.215 120 A C 2.182 179.793 177.584 0.046 0.000 1.186 120 A CA 1.441 53.586 52.037 0.180 0.000 0.616 120 A CB -0.364 18.775 19.000 0.231 0.000 0.823 120 A HN 0.429 nan 8.150 nan 0.000 0.442 121 E N -0.120 120.063 120.200 -0.029 0.000 2.077 121 E HA -0.147 4.225 4.350 0.037 0.000 0.193 121 E C 1.944 178.423 176.600 -0.203 0.000 0.989 121 E CA 1.132 57.470 56.400 -0.104 0.000 0.800 121 E CB -0.302 29.305 29.700 -0.156 0.000 0.746 121 E HN 0.608 nan 8.360 nan 0.000 0.452 122 L N 0.676 121.770 121.223 -0.215 0.000 2.093 122 L HA -0.154 4.208 4.340 0.037 0.000 0.208 122 L C 2.508 179.213 176.870 -0.275 0.000 1.085 122 L CA 0.803 55.506 54.840 -0.227 0.000 0.755 122 L CB -0.205 41.741 42.059 -0.189 0.000 0.904 122 L HN 0.047 nan 8.230 nan 0.000 0.435 123 S N -0.140 115.339 115.700 -0.369 0.000 2.383 123 S HA -0.127 4.365 4.470 0.037 0.000 0.227 123 S C 2.171 176.238 174.600 -0.889 0.000 1.026 123 S CA 1.123 58.943 58.200 -0.633 0.000 0.981 123 S CB -0.217 62.457 63.200 -0.876 0.000 0.818 123 S HN 0.493 nan 8.310 nan 0.000 0.472 124 A N 1.622 123.949 122.820 -0.821 0.000 1.898 124 A HA 0.192 4.534 4.320 0.037 0.000 0.216 124 A C 2.360 179.791 177.584 -0.255 0.000 1.181 124 A CA 1.558 53.199 52.037 -0.660 0.000 0.620 124 A CB -1.083 17.782 19.000 -0.224 0.000 0.819 124 A HN 0.498 nan 8.150 nan 0.000 0.442 125 A N -0.973 121.743 122.820 -0.173 0.000 1.933 125 A HA -0.086 4.256 4.320 0.037 0.000 0.218 125 A C 2.292 179.864 177.584 -0.020 0.000 1.175 125 A CA 2.302 54.310 52.037 -0.048 0.000 0.628 125 A CB -1.232 17.689 19.000 -0.132 0.000 0.814 125 A HN 0.423 nan 8.150 nan 0.000 0.444 126 T N 0.276 114.759 114.554 -0.120 0.000 2.746 126 T HA -0.051 4.321 4.350 0.037 0.000 0.267 126 T C 1.777 176.442 174.700 -0.058 0.000 1.039 126 T CA 1.549 63.601 62.100 -0.080 0.000 1.142 126 T CB -0.291 68.499 68.868 -0.130 0.000 0.866 126 T HN 0.379 nan 8.240 nan 0.000 0.444 127 L N 0.254 121.391 121.223 -0.143 0.000 2.127 127 L HA 0.055 4.417 4.340 0.037 0.000 0.203 127 L C 2.695 179.538 176.870 -0.046 0.000 1.080 127 L CA 1.007 55.789 54.840 -0.096 0.000 0.768 127 L CB -0.387 41.576 42.059 -0.160 0.000 0.924 127 L HN 0.238 nan 8.230 nan 0.000 0.444 128 Q N -1.484 118.286 119.800 -0.050 0.000 2.376 128 Q HA -0.018 4.344 4.340 0.037 0.000 0.206 128 Q C 0.928 176.765 176.000 -0.272 0.000 0.921 128 Q CA 0.922 56.659 55.803 -0.110 0.000 0.911 128 Q CB 0.393 29.092 28.738 -0.064 0.000 1.032 128 Q HN 0.485 nan 8.270 nan 0.000 0.510 129 Y N -1.010 119.304 120.300 0.022 0.000 2.527 129 Y HA 0.239 4.810 4.550 0.035 0.000 0.247 129 Y C 0.671 176.679 175.900 0.179 0.000 1.138 129 Y CA -0.219 57.929 58.100 0.081 0.000 1.228 129 Y CB 1.273 39.744 38.460 0.018 0.000 1.252 129 Y HN -0.154 nan 8.280 nan 0.000 0.531 130 S N 1.549 117.380 115.700 0.219 0.000 3.641 130 S HA -0.217 4.275 4.470 0.037 0.000 0.346 130 S C -0.171 174.623 174.600 0.324 0.000 1.074 130 S CA 0.553 58.880 58.200 0.212 0.000 1.026 130 S CB -1.311 61.995 63.200 0.177 0.000 0.908 130 S HN 0.560 nan 8.310 nan 0.000 0.479 131 D N 0.834 121.356 120.400 0.203 0.000 2.434 131 D HA 0.108 4.770 4.640 0.037 0.000 0.252 131 D C 1.258 177.633 176.300 0.124 0.000 1.185 131 D CA 0.018 54.084 54.000 0.109 0.000 0.886 131 D CB 0.408 41.193 40.800 -0.026 0.000 1.148 131 D HN 0.393 nan 8.370 nan 0.000 0.483 132 N N 2.005 120.820 118.700 0.191 0.000 2.188 132 N HA -0.108 4.654 4.740 0.037 0.000 0.184 132 N C 1.512 177.063 175.510 0.067 0.000 1.018 132 N CA 1.017 54.152 53.050 0.142 0.000 0.858 132 N CB -0.042 38.559 38.487 0.191 0.000 0.989 132 N HN 0.412 nan 8.380 nan 0.000 0.426 133 T N 0.267 114.843 114.554 0.036 0.000 2.821 133 T HA 0.021 4.393 4.350 0.037 0.000 0.267 133 T C 1.875 176.564 174.700 -0.018 0.000 1.046 133 T CA 1.129 63.232 62.100 0.005 0.000 1.139 133 T CB -0.243 68.617 68.868 -0.014 0.000 0.871 133 T HN 0.302 nan 8.240 nan 0.000 0.454 134 A N 1.530 124.328 122.820 -0.037 0.000 1.898 134 A HA -0.059 4.283 4.320 0.037 0.000 0.216 134 A C 2.224 179.781 177.584 -0.046 0.000 1.181 134 A CA 1.796 53.792 52.037 -0.068 0.000 0.620 134 A CB -0.656 18.285 19.000 -0.099 0.000 0.819 134 A HN 0.430 nan 8.150 nan 0.000 0.442 135 M N 0.731 120.322 119.600 -0.016 0.000 2.080 135 M HA -0.154 4.348 4.480 0.037 0.000 0.260 135 M C 1.290 177.594 176.300 0.007 0.000 1.068 135 M CA 2.108 57.408 55.300 -0.001 0.000 1.109 135 M CB -0.855 31.762 32.600 0.027 0.000 1.342 135 M HN 0.361 nan 8.290 nan 0.000 0.405 136 N N 0.059 118.767 118.700 0.013 0.000 2.309 136 N HA -0.104 4.658 4.740 0.037 0.000 0.182 136 N C 1.532 177.049 175.510 0.011 0.000 1.018 136 N CA 0.865 53.925 53.050 0.017 0.000 0.876 136 N CB -0.272 38.227 38.487 0.020 0.000 0.972 136 N HN 0.353 nan 8.380 nan 0.000 0.434 137 K N 0.815 121.212 120.400 -0.004 0.000 2.057 137 K HA 0.067 4.409 4.320 0.037 0.000 0.206 137 K C 2.045 178.654 176.600 0.015 0.000 1.050 137 K CA 0.426 56.710 56.287 -0.006 0.000 0.935 137 K CB -0.434 32.043 32.500 -0.039 0.000 0.715 137 K HN 0.248 nan 8.250 nan 0.000 0.439 138 L N 0.656 121.879 121.223 -0.001 0.000 2.056 138 L HA -0.142 4.220 4.340 0.037 0.000 0.207 138 L C 2.458 179.366 176.870 0.063 0.000 1.078 138 L CA 0.923 55.776 54.840 0.022 0.000 0.749 138 L CB -0.537 41.509 42.059 -0.021 0.000 0.901 138 L HN 0.096 nan 8.230 nan 0.000 0.433 139 L N -0.184 121.062 121.223 0.038 0.000 2.046 139 L HA -0.205 4.157 4.340 0.037 0.000 0.208 139 L C 2.908 179.796 176.870 0.030 0.000 1.077 139 L CA 1.217 56.078 54.840 0.036 0.000 0.747 139 L CB -0.723 41.356 42.059 0.033 0.000 0.896 139 L HN 0.252 nan 8.230 nan 0.000 0.432 140 A N -0.517 122.325 122.820 0.035 0.000 1.902 140 A HA -0.295 4.047 4.320 0.037 0.000 0.217 140 A C 2.106 179.705 177.584 0.025 0.000 1.181 140 A CA 1.939 53.992 52.037 0.026 0.000 0.623 140 A CB -0.817 18.200 19.000 0.029 0.000 0.818 140 A HN 0.553 nan 8.150 nan 0.000 0.443 141 H N -0.042 119.013 119.070 -0.025 0.000 2.321 141 H HA 0.016 4.593 4.556 0.035 0.000 0.300 141 H C 1.547 176.852 175.328 -0.037 0.000 1.087 141 H CA 1.950 57.978 56.048 -0.034 0.000 1.319 141 H CB -0.285 29.450 29.762 -0.045 0.000 1.379 141 H HN 0.351 nan 8.280 nan 0.000 0.501 142 L N -0.812 120.333 121.223 -0.130 0.000 2.465 142 L HA 0.115 4.477 4.340 0.037 0.000 0.224 142 L C 1.648 178.449 176.870 -0.115 0.000 1.145 142 L CA 0.690 55.436 54.840 -0.157 0.000 0.834 142 L CB -0.002 42.037 42.059 -0.033 0.000 0.944 142 L HN 0.716 nan 8.230 nan 0.000 0.451 143 G N -0.534 108.216 108.800 -0.084 0.000 2.131 143 G HA2 0.014 3.996 3.960 0.037 0.000 0.223 143 G HA3 0.014 3.996 3.960 0.037 0.000 0.223 143 G C 0.482 175.374 174.900 -0.013 0.000 0.990 143 G CA -0.134 44.937 45.100 -0.050 0.000 0.671 143 G HN 0.859 nan 8.290 nan 0.000 0.521 144 G N -1.180 107.621 108.800 0.001 0.000 2.497 144 G HA2 0.404 4.386 3.960 0.037 0.000 0.686 144 G HA3 0.404 4.386 3.960 0.037 0.000 0.686 144 G C -1.072 173.850 174.900 0.038 0.000 1.288 144 G CA 0.179 45.290 45.100 0.019 0.000 0.899 144 G HN 0.651 nan 8.290 nan 0.000 0.608 145 P HA -0.012 nan 4.420 nan 0.000 0.223 145 P C 1.841 179.199 177.300 0.097 0.000 1.151 145 P CA 1.782 64.928 63.100 0.076 0.000 0.787 145 P CB -0.152 31.583 31.700 0.058 0.000 0.788 146 G N 0.388 109.230 108.800 0.071 0.000 2.448 146 G HA2 -0.211 3.771 3.960 0.037 0.000 0.219 146 G HA3 -0.211 3.771 3.960 0.037 0.000 0.219 146 G C 1.598 176.555 174.900 0.094 0.000 1.127 146 G CA 0.289 45.435 45.100 0.077 0.000 0.766 146 G HN 0.287 nan 8.290 nan 0.000 0.552 147 N N 0.119 118.868 118.700 0.080 0.000 2.354 147 N HA -0.059 4.703 4.740 0.037 0.000 0.179 147 N C 2.216 177.803 175.510 0.129 0.000 1.021 147 N CA 0.794 53.892 53.050 0.081 0.000 0.887 147 N CB 0.177 38.685 38.487 0.035 0.000 0.974 147 N HN 0.200 nan 8.380 nan 0.000 0.437 148 V N 0.961 120.966 119.914 0.152 0.000 2.379 148 V HA -0.135 4.007 4.120 0.037 0.000 0.245 148 V C 2.247 178.511 176.094 0.283 0.000 1.044 148 V CA 1.495 63.917 62.300 0.204 0.000 1.036 148 V CB -0.752 31.213 31.823 0.238 0.000 0.664 148 V HN 0.269 nan 8.190 nan 0.000 0.453 149 T N 0.730 115.479 114.554 0.324 0.000 2.746 149 T HA -0.174 4.198 4.350 0.037 0.000 0.267 149 T C 2.096 176.917 174.700 0.202 0.000 1.039 149 T CA 1.709 64.020 62.100 0.353 0.000 1.142 149 T CB -0.432 68.585 68.868 0.249 0.000 0.866 149 T HN 0.559 nan 8.240 nan 0.000 0.444 150 A N 1.041 123.955 122.820 0.158 0.000 1.933 150 A HA -0.054 4.288 4.320 0.037 0.000 0.218 150 A C 2.009 179.655 177.584 0.104 0.000 1.175 150 A CA 1.432 53.535 52.037 0.110 0.000 0.628 150 A CB -0.962 18.097 19.000 0.099 0.000 0.814 150 A HN 0.502 nan 8.150 nan 0.000 0.444 151 F N 1.125 121.074 119.950 -0.001 0.000 2.134 151 F HA -0.067 4.483 4.527 0.037 0.000 0.299 151 F C 2.470 178.228 175.800 -0.071 0.000 1.097 151 F CA 1.109 59.088 58.000 -0.034 0.000 1.264 151 F CB -0.547 38.425 39.000 -0.048 0.000 1.001 151 F HN 0.245 nan 8.300 nan 0.000 0.479 152 A N 1.028 123.741 122.820 -0.179 0.000 1.908 152 A HA -0.192 4.150 4.320 0.037 0.000 0.218 152 A C 2.332 179.780 177.584 -0.226 0.000 1.181 152 A CA 1.605 53.450 52.037 -0.320 0.000 0.627 152 A CB -0.637 18.187 19.000 -0.292 0.000 0.818 152 A HN 0.370 nan 8.150 nan 0.000 0.445 153 R N 0.368 120.807 120.500 -0.101 0.000 2.115 153 R HA -0.095 4.267 4.340 0.037 0.000 0.230 153 R C 2.506 178.735 176.300 -0.117 0.000 1.111 153 R CA 1.576 57.638 56.100 -0.065 0.000 0.976 153 R CB -1.082 29.215 30.300 -0.005 0.000 0.870 153 R HN 0.745 nan 8.270 nan 0.000 0.445 154 S N 1.227 116.821 115.700 -0.176 0.000 2.447 154 S HA -0.078 4.414 4.470 0.037 0.000 0.233 154 S C 1.890 176.347 174.600 -0.238 0.000 1.006 154 S CA 0.976 59.068 58.200 -0.179 0.000 0.957 154 S CB -0.461 62.642 63.200 -0.160 0.000 0.773 154 S HN 0.532 nan 8.310 nan 0.000 0.507 155 I N -3.064 117.297 120.570 -0.348 0.000 3.928 155 I HA 0.600 4.792 4.170 0.037 0.000 0.335 155 I C 1.294 177.307 176.117 -0.173 0.000 1.325 155 I CA 0.108 61.232 61.300 -0.293 0.000 1.107 155 I CB -0.243 37.506 38.000 -0.418 0.000 1.014 155 I HN 0.343 nan 8.210 nan 0.000 0.400 156 G N 1.445 110.165 108.800 -0.135 0.000 2.157 156 G HA2 -0.265 3.717 3.960 0.037 0.000 0.239 156 G HA3 -0.265 3.717 3.960 0.037 0.000 0.239 156 G C -0.189 174.678 174.900 -0.055 0.000 0.982 156 G CA 0.235 45.289 45.100 -0.078 0.000 0.650 156 G HN 0.552 nan 8.290 nan 0.000 0.527 157 D N 1.417 121.776 120.400 -0.069 0.000 2.380 157 D HA 0.474 5.136 4.640 0.037 0.000 0.230 157 D C 1.694 178.014 176.300 0.033 0.000 1.154 157 D CA 0.529 54.521 54.000 -0.013 0.000 0.859 157 D CB 0.711 41.495 40.800 -0.028 0.000 1.045 157 D HN 0.272 nan 8.370 nan 0.000 0.495 158 T N -0.350 114.230 114.554 0.044 0.000 3.122 158 T HA 0.075 4.447 4.350 0.037 0.000 0.250 158 T C 1.260 176.008 174.700 0.080 0.000 1.067 158 T CA 0.015 62.148 62.100 0.055 0.000 0.966 158 T CB 0.313 69.200 68.868 0.032 0.000 1.002 158 T HN 0.183 nan 8.240 nan 0.000 0.542 159 T N 0.947 115.568 114.554 0.111 0.000 3.045 159 T HA 0.291 4.663 4.350 0.037 0.000 0.239 159 T C 0.227 175.020 174.700 0.155 0.000 1.008 159 T CA -0.453 61.716 62.100 0.115 0.000 1.143 159 T CB -0.288 68.648 68.868 0.114 0.000 0.894 159 T HN 0.462 nan 8.240 nan 0.000 0.451 160 F N 4.824 124.804 119.950 0.049 0.000 2.629 160 F HA 0.230 4.779 4.527 0.037 0.000 0.369 160 F C 0.544 176.375 175.800 0.051 0.000 1.125 160 F CA -0.412 57.625 58.000 0.061 0.000 1.330 160 F CB 0.360 39.401 39.000 0.068 0.000 1.071 160 F HN 0.099 nan 8.300 nan 0.000 0.595 161 R N 5.762 125.903 120.500 -0.598 0.000 2.560 161 R HA 0.581 4.943 4.340 0.037 0.000 0.267 161 R C -2.561 173.420 176.300 -0.532 0.000 1.150 161 R CA -1.121 54.786 56.100 -0.322 0.000 0.997 161 R CB 0.821 31.051 30.300 -0.116 0.000 1.250 161 R HN 0.648 nan 8.270 nan 0.000 0.433 162 L N 2.948 124.029 121.223 -0.237 0.000 2.305 162 L HA 0.457 4.819 4.340 0.037 0.000 0.284 162 L C -0.313 176.539 176.870 -0.030 0.000 1.013 162 L CA 0.117 54.880 54.840 -0.130 0.000 0.819 162 L CB 1.631 43.742 42.059 0.087 0.000 1.227 162 L HN 0.838 nan 8.230 nan 0.000 0.417 163 D N 3.374 123.746 120.400 -0.046 0.000 2.470 163 D HA 0.165 4.827 4.640 0.037 0.000 0.238 163 D C 0.358 176.656 176.300 -0.004 0.000 1.054 163 D CA 0.287 54.276 54.000 -0.019 0.000 0.896 163 D CB 1.026 41.806 40.800 -0.033 0.000 1.118 163 D HN 0.450 nan 8.370 nan 0.000 0.497 164 R N 0.709 121.206 120.500 -0.005 0.000 2.960 164 R HA 0.431 4.793 4.340 0.037 0.000 0.249 164 R C 0.107 176.417 176.300 0.015 0.000 1.192 164 R CA -0.756 55.347 56.100 0.006 0.000 1.035 164 R CB 1.895 32.196 30.300 0.002 0.000 1.234 164 R HN -0.103 nan 8.270 nan 0.000 0.493 165 K N 0.196 120.608 120.400 0.020 0.000 2.502 165 K HA 0.368 4.710 4.320 0.037 0.000 0.252 165 K C -0.545 176.072 176.600 0.028 0.000 1.043 165 K CA -0.902 55.400 56.287 0.026 0.000 0.999 165 K CB 0.582 33.097 32.500 0.025 0.000 1.343 165 K HN 0.174 nan 8.250 nan 0.000 0.513 166 E N 1.401 121.622 120.200 0.035 0.000 2.331 166 E HA 0.112 4.484 4.350 0.037 0.000 0.272 166 E C -1.811 174.816 176.600 0.044 0.000 1.036 166 E CA -2.078 54.348 56.400 0.044 0.000 0.864 166 E CB 1.333 31.067 29.700 0.056 0.000 1.035 166 E HN 0.469 nan 8.360 nan 0.000 0.408 167 P HA 0.117 nan 4.420 nan 0.000 0.267 167 P C 0.262 177.585 177.300 0.039 0.000 1.289 167 P CA 0.202 63.333 63.100 0.050 0.000 0.866 167 P CB 0.672 32.410 31.700 0.063 0.000 1.309 168 E N 1.177 121.396 120.200 0.032 0.000 2.171 168 E HA -0.172 4.200 4.350 0.037 0.000 0.197 168 E C 1.758 178.370 176.600 0.019 0.000 0.997 168 E CA 1.178 57.593 56.400 0.025 0.000 0.810 168 E CB -1.218 28.493 29.700 0.020 0.000 0.738 168 E HN 0.325 nan 8.360 nan 0.000 0.467 169 L N -1.257 119.975 121.223 0.014 0.000 2.633 169 L HA 0.026 4.388 4.340 0.037 0.000 0.235 169 L C 0.567 177.437 176.870 -0.000 0.000 1.163 169 L CA 1.410 56.250 54.840 0.000 0.000 0.859 169 L CB -0.532 41.525 42.059 -0.003 0.000 0.973 169 L HN -0.072 nan 8.230 nan 0.000 0.451 170 N N -0.603 118.108 118.700 0.018 0.000 2.270 170 N HA -0.018 4.744 4.740 0.037 0.000 0.198 170 N C 1.460 177.006 175.510 0.059 0.000 1.117 170 N CA 0.622 53.688 53.050 0.028 0.000 0.845 170 N CB 0.060 38.567 38.487 0.033 0.000 0.980 170 N HN 0.562 nan 8.380 nan 0.000 0.486 171 T N -1.540 113.049 114.554 0.057 0.000 2.803 171 T HA -0.133 4.239 4.350 0.037 0.000 0.269 171 T C 1.517 176.310 174.700 0.155 0.000 1.052 171 T CA 0.776 62.935 62.100 0.098 0.000 1.136 171 T CB -0.468 68.444 68.868 0.072 0.000 0.864 171 T HN 0.221 nan 8.240 nan 0.000 0.467 172 A N 0.910 123.772 122.820 0.070 0.000 2.715 172 A HA -0.148 4.194 4.320 0.037 0.000 0.301 172 A C 0.421 177.940 177.584 -0.108 0.000 1.515 172 A CA 0.727 52.776 52.037 0.020 0.000 0.816 172 A CB -2.670 16.383 19.000 0.088 0.000 1.004 172 A HN 0.781 nan 8.150 nan 0.000 0.483 173 I N 0.235 120.728 120.570 -0.129 0.000 2.618 173 I HA 0.137 4.329 4.170 0.037 0.000 0.284 173 I C -1.706 174.163 176.117 -0.414 0.000 1.146 173 I CA -1.549 59.553 61.300 -0.330 0.000 1.425 173 I CB 0.343 38.276 38.000 -0.112 0.000 1.383 173 I HN 0.131 nan 8.210 nan 0.000 0.562 174 P HA 0.052 nan 4.420 nan 0.000 0.264 174 P C 0.810 177.958 177.300 -0.254 0.000 1.193 174 P CA 0.621 63.475 63.100 -0.409 0.000 0.763 174 P CB 0.710 32.158 31.700 -0.421 0.000 0.810 175 G N 1.818 110.492 108.800 -0.210 0.000 2.199 175 G HA2 -0.223 3.759 3.960 0.037 0.000 0.254 175 G HA3 -0.223 3.759 3.960 0.037 0.000 0.254 175 G C 0.151 174.974 174.900 -0.127 0.000 0.982 175 G CA 0.034 45.043 45.100 -0.152 0.000 0.632 175 G HN 0.635 nan 8.290 nan 0.000 0.529 176 D N 0.607 120.924 120.400 -0.139 0.000 2.264 176 D HA 0.462 5.124 4.640 0.037 0.000 0.250 176 D C 1.279 177.518 176.300 -0.102 0.000 1.113 176 D CA -0.366 53.571 54.000 -0.105 0.000 0.871 176 D CB 0.710 41.452 40.800 -0.098 0.000 1.167 176 D HN 0.412 nan 8.370 nan 0.000 0.447 177 E N 2.121 122.272 120.200 -0.082 0.000 2.447 177 E HA 0.047 4.419 4.350 0.037 0.000 0.195 177 E C 0.277 176.830 176.600 -0.079 0.000 1.028 177 E CA -0.082 56.272 56.400 -0.077 0.000 0.876 177 E CB 0.493 30.157 29.700 -0.060 0.000 0.885 177 E HN 0.279 nan 8.360 nan 0.000 0.500 178 R N 2.173 122.629 120.500 -0.073 0.000 2.585 178 R HA -0.053 4.309 4.340 0.037 0.000 0.275 178 R C -0.216 176.025 176.300 -0.098 0.000 1.018 178 R CA 0.452 56.508 56.100 -0.074 0.000 1.072 178 R CB 0.100 30.367 30.300 -0.054 0.000 0.953 178 R HN 0.107 nan 8.270 nan 0.000 0.419 179 D N 0.716 121.038 120.400 -0.130 0.000 2.689 179 D HA -0.165 4.497 4.640 0.037 0.000 0.237 179 D C -0.091 176.096 176.300 -0.189 0.000 1.148 179 D CA 1.712 55.605 54.000 -0.177 0.000 0.656 179 D CB -0.901 39.830 40.800 -0.114 0.000 1.050 179 D HN 0.745 nan 8.370 nan 0.000 0.426 180 T N -3.847 110.591 114.554 -0.194 0.000 2.888 180 T HA 0.791 5.163 4.350 0.037 0.000 0.288 180 T C -0.005 174.632 174.700 -0.105 0.000 1.063 180 T CA -0.417 61.607 62.100 -0.127 0.000 1.010 180 T CB 3.652 72.476 68.868 -0.073 0.000 1.214 180 T HN 0.082 nan 8.240 nan 0.000 0.533 181 T N -0.327 114.255 114.554 0.046 0.000 2.677 181 T HA 0.593 4.965 4.350 0.037 0.000 0.305 181 T C -1.407 173.455 174.700 0.270 0.000 1.569 181 T CA -0.199 61.988 62.100 0.146 0.000 0.984 181 T CB 1.031 70.031 68.868 0.220 0.000 1.629 181 T HN 1.334 nan 8.240 nan 0.000 0.494 182 S N 1.234 117.085 115.700 0.250 0.000 2.608 182 S HA 0.620 5.112 4.470 0.037 0.000 0.291 182 S C -2.154 172.564 174.600 0.197 0.000 1.146 182 S CA -1.192 57.168 58.200 0.267 0.000 1.043 182 S CB 1.512 64.814 63.200 0.170 0.000 1.037 182 S HN 0.474 nan 8.310 nan 0.000 0.520 183 P HA -0.093 nan 4.420 nan 0.000 0.215 183 P C 1.622 178.872 177.300 -0.083 0.000 1.157 183 P CA 0.524 63.536 63.100 -0.147 0.000 0.868 183 P CB 0.010 31.605 31.700 -0.175 0.000 0.788 184 L N -0.334 120.884 121.223 -0.008 0.000 2.017 184 L HA -0.098 4.264 4.340 0.037 0.000 0.208 184 L C 2.222 179.098 176.870 0.008 0.000 1.073 184 L CA 2.079 56.916 54.840 -0.006 0.000 0.745 184 L CB -1.608 40.459 42.059 0.013 0.000 0.894 184 L HN -0.126 nan 8.230 nan 0.000 0.432 185 A N -1.125 121.723 122.820 0.046 0.000 1.933 185 A HA -0.254 4.088 4.320 0.037 0.000 0.218 185 A C 2.293 179.917 177.584 0.066 0.000 1.175 185 A CA 2.132 54.207 52.037 0.063 0.000 0.628 185 A CB -0.657 18.406 19.000 0.105 0.000 0.814 185 A HN 0.511 nan 8.150 nan 0.000 0.444 186 M N -0.140 119.507 119.600 0.077 0.000 2.319 186 M HA 0.129 4.632 4.480 0.037 0.000 0.265 186 M C 2.008 178.308 176.300 0.000 0.000 1.068 186 M CA 1.252 56.599 55.300 0.079 0.000 1.118 186 M CB -0.530 32.136 32.600 0.111 0.000 1.395 186 M HN 0.368 nan 8.290 nan 0.000 0.435 187 A N -0.206 122.588 122.820 -0.043 0.000 1.897 187 A HA -0.133 4.209 4.320 0.037 0.000 0.215 187 A C 2.161 179.720 177.584 -0.042 0.000 1.181 187 A CA 1.575 53.574 52.037 -0.063 0.000 0.620 187 A CB -0.493 18.459 19.000 -0.080 0.000 0.821 187 A HN 0.531 nan 8.150 nan 0.000 0.443 188 K N -0.061 120.323 120.400 -0.026 0.000 2.057 188 K HA -0.069 4.273 4.320 0.037 0.000 0.207 188 K C 2.329 178.915 176.600 -0.024 0.000 1.049 188 K CA 1.548 57.820 56.287 -0.025 0.000 0.931 188 K CB -0.189 32.301 32.500 -0.016 0.000 0.714 188 K HN 0.400 nan 8.250 nan 0.000 0.440 189 S N 1.281 116.973 115.700 -0.014 0.000 2.383 189 S HA -0.097 4.396 4.470 0.037 0.000 0.227 189 S C 1.790 176.387 174.600 -0.006 0.000 1.026 189 S CA 0.745 58.932 58.200 -0.023 0.000 0.981 189 S CB -0.159 63.024 63.200 -0.028 0.000 0.818 189 S HN 0.154 nan 8.310 nan 0.000 0.472 190 L N 2.192 123.415 121.223 0.001 0.000 2.083 190 L HA 0.014 4.376 4.340 0.037 0.000 0.209 190 L C 2.305 179.171 176.870 -0.007 0.000 1.083 190 L CA 1.644 56.489 54.840 0.008 0.000 0.752 190 L CB -0.505 41.551 42.059 -0.004 0.000 0.899 190 L HN 0.162 nan 8.230 nan 0.000 0.433 191 R N -0.414 120.068 120.500 -0.030 0.000 2.066 191 R HA -0.175 4.187 4.340 0.037 0.000 0.232 191 R C 2.297 178.587 176.300 -0.016 0.000 1.131 191 R CA 1.691 57.767 56.100 -0.040 0.000 0.955 191 R CB -0.156 30.112 30.300 -0.054 0.000 0.851 191 R HN 0.319 nan 8.270 nan 0.000 0.432 192 K N 0.284 120.674 120.400 -0.016 0.000 2.063 192 K HA -0.152 4.190 4.320 0.037 0.000 0.208 192 K C 2.119 178.727 176.600 0.012 0.000 1.048 192 K CA 1.644 57.924 56.287 -0.011 0.000 0.928 192 K CB -0.146 32.335 32.500 -0.031 0.000 0.713 192 K HN 0.239 nan 8.250 nan 0.000 0.442 193 L N 0.250 121.490 121.223 0.029 0.000 2.131 193 L HA -0.112 4.250 4.340 0.037 0.000 0.206 193 L C 2.563 179.476 176.870 0.072 0.000 1.087 193 L CA 1.397 56.277 54.840 0.067 0.000 0.767 193 L CB -0.513 41.602 42.059 0.093 0.000 0.917 193 L HN 0.354 nan 8.230 nan 0.000 0.441 194 T N -3.920 110.672 114.554 0.064 0.000 3.040 194 T HA 0.157 4.529 4.350 0.037 0.000 0.252 194 T C 1.543 176.301 174.700 0.096 0.000 1.064 194 T CA 0.227 62.382 62.100 0.091 0.000 1.110 194 T CB 0.144 69.076 68.868 0.108 0.000 0.921 194 T HN 0.178 nan 8.240 nan 0.000 0.480 195 L N -0.146 121.111 121.223 0.056 0.000 2.803 195 L HA 0.488 4.850 4.340 0.037 0.000 0.246 195 L C 1.928 178.817 176.870 0.031 0.000 1.100 195 L CA -0.012 54.860 54.840 0.054 0.000 0.919 195 L CB -0.071 42.001 42.059 0.021 0.000 1.285 195 L HN 0.378 nan 8.230 nan 0.000 0.522 196 G N -0.471 108.340 108.800 0.018 0.000 2.783 196 G HA2 0.054 4.036 3.960 0.037 0.000 0.182 196 G HA3 0.054 4.036 3.960 0.037 0.000 0.182 196 G C -0.026 174.882 174.900 0.014 0.000 1.516 196 G CA -0.014 45.091 45.100 0.009 0.000 1.079 196 G HN 0.035 nan 8.290 nan 0.000 0.573 197 D N -0.234 120.171 120.400 0.007 0.000 2.469 197 D HA 0.229 4.891 4.640 0.037 0.000 0.215 197 D C 2.091 178.400 176.300 0.015 0.000 1.154 197 D CA 0.381 54.387 54.000 0.011 0.000 0.832 197 D CB 0.847 41.650 40.800 0.004 0.000 1.008 197 D HN 0.285 nan 8.370 nan 0.000 0.506 198 A N 0.459 123.286 122.820 0.012 0.000 1.978 198 A HA -0.053 4.289 4.320 0.037 0.000 0.220 198 A C 1.125 178.756 177.584 0.078 0.000 1.170 198 A CA 0.977 53.021 52.037 0.012 0.000 0.636 198 A CB -0.010 18.985 19.000 -0.009 0.000 0.810 198 A HN 0.195 nan 8.150 nan 0.000 0.448 199 L N -2.154 119.118 121.223 0.082 0.000 2.323 199 L HA 0.667 5.029 4.340 0.037 0.000 0.265 199 L C 0.428 177.331 176.870 0.054 0.000 1.012 199 L CA -0.894 54.002 54.840 0.093 0.000 0.820 199 L CB 1.916 44.033 42.059 0.097 0.000 1.334 199 L HN 0.183 nan 8.230 nan 0.000 0.427 200 A N 0.691 123.538 122.820 0.046 0.000 2.280 200 A HA 0.515 4.857 4.320 0.037 0.000 0.268 200 A C 1.228 178.820 177.584 0.012 0.000 1.111 200 A CA 0.357 52.410 52.037 0.027 0.000 0.814 200 A CB 0.152 19.167 19.000 0.025 0.000 1.093 200 A HN 0.932 nan 8.150 nan 0.000 0.498 201 G N 0.017 108.818 108.800 0.003 0.000 2.586 201 G HA2 -0.195 3.787 3.960 0.037 0.000 0.218 201 G HA3 -0.195 3.787 3.960 0.037 0.000 0.218 201 G C -0.668 174.216 174.900 -0.026 0.000 1.216 201 G CA 1.732 46.827 45.100 -0.009 0.000 0.786 201 G HN 0.591 nan 8.290 nan 0.000 0.583 202 P HA -0.070 nan 4.420 nan 0.000 0.215 202 P C 1.857 179.107 177.300 -0.083 0.000 1.153 202 P CA 1.419 64.484 63.100 -0.058 0.000 0.853 202 P CB -0.025 31.647 31.700 -0.046 0.000 0.788 203 Q N -0.930 118.838 119.800 -0.054 0.000 2.079 203 Q HA -0.115 4.247 4.340 0.037 0.000 0.200 203 Q C 2.300 178.267 176.000 -0.055 0.000 0.974 203 Q CA 1.401 57.169 55.803 -0.058 0.000 0.840 203 Q CB -0.764 27.972 28.738 -0.003 0.000 0.898 203 Q HN 0.151 nan 8.270 nan 0.000 0.430 204 R N -0.073 120.415 120.500 -0.021 0.000 2.096 204 R HA -0.096 4.266 4.340 0.037 0.000 0.235 204 R C 1.960 178.244 176.300 -0.026 0.000 1.127 204 R CA 1.321 57.423 56.100 0.002 0.000 0.968 204 R CB -0.258 30.054 30.300 0.019 0.000 0.861 204 R HN 0.296 nan 8.270 nan 0.000 0.440 205 A N 0.134 122.915 122.820 -0.066 0.000 1.930 205 A HA -0.182 4.160 4.320 0.037 0.000 0.217 205 A C 2.023 179.500 177.584 -0.179 0.000 1.175 205 A CA 1.319 53.297 52.037 -0.098 0.000 0.627 205 A CB -0.412 18.527 19.000 -0.101 0.000 0.815 205 A HN 0.383 nan 8.150 nan 0.000 0.443 206 Q N -0.573 119.065 119.800 -0.270 0.000 2.123 206 Q HA -0.073 4.289 4.340 0.037 0.000 0.199 206 Q C 1.807 177.468 176.000 -0.565 0.000 0.966 206 Q CA 1.529 56.998 55.803 -0.556 0.000 0.845 206 Q CB -0.504 27.813 28.738 -0.702 0.000 0.907 206 Q HN 0.478 nan 8.270 nan 0.000 0.439 207 L N -0.643 120.452 121.223 -0.212 0.000 2.056 207 L HA -0.074 4.288 4.340 0.037 0.000 0.207 207 L C 2.061 179.002 176.870 0.118 0.000 1.078 207 L CA 1.381 56.270 54.840 0.081 0.000 0.749 207 L CB -0.626 41.511 42.059 0.130 0.000 0.901 207 L HN 0.129 nan 8.230 nan 0.000 0.433 208 V N -0.231 119.715 119.914 0.053 0.000 2.343 208 V HA -0.292 3.850 4.120 0.037 0.000 0.247 208 V C 2.295 178.426 176.094 0.062 0.000 1.051 208 V CA 1.931 64.293 62.300 0.103 0.000 1.036 208 V CB -0.692 31.178 31.823 0.079 0.000 0.654 208 V HN 0.561 nan 8.190 nan 0.000 0.451 209 D N -1.086 119.290 120.400 -0.040 0.000 2.117 209 D HA -0.206 4.456 4.640 0.037 0.000 0.197 209 D C 1.984 178.344 176.300 0.100 0.000 0.987 209 D CA 1.358 55.330 54.000 -0.046 0.000 0.829 209 D CB -0.118 40.580 40.800 -0.171 0.000 0.961 209 D HN 0.438 nan 8.370 nan 0.000 0.460 210 W N 0.719 122.035 121.300 0.027 0.000 2.355 210 W HA -0.023 4.662 4.660 0.042 0.000 0.309 210 W C 2.261 178.801 176.519 0.035 0.000 1.206 210 W CA 0.445 57.808 57.345 0.030 0.000 1.284 210 W CB -1.096 28.382 29.460 0.029 0.000 1.145 210 W HN 0.138 nan 8.180 nan 0.000 0.502 211 L N 0.101 121.497 121.223 0.289 0.000 2.131 211 L HA -0.206 4.156 4.340 0.037 0.000 0.210 211 L C 2.264 179.227 176.870 0.155 0.000 1.092 211 L CA 1.371 56.327 54.840 0.193 0.000 0.759 211 L CB -0.773 41.399 42.059 0.189 0.000 0.903 211 L HN -0.078 nan 8.230 nan 0.000 0.435 212 K N -0.158 120.332 120.400 0.150 0.000 2.288 212 K HA -0.021 4.321 4.320 0.037 0.000 0.201 212 K C 1.801 178.453 176.600 0.086 0.000 1.048 212 K CA 0.904 57.258 56.287 0.112 0.000 0.956 212 K CB -0.140 32.399 32.500 0.066 0.000 0.746 212 K HN 0.332 nan 8.250 nan 0.000 0.461 213 G N 1.032 109.895 108.800 0.105 0.000 3.141 213 G HA2 -0.105 3.877 3.960 0.037 0.000 0.218 213 G HA3 -0.105 3.877 3.960 0.037 0.000 0.218 213 G C 0.118 175.034 174.900 0.026 0.000 1.170 213 G CA -0.391 44.759 45.100 0.083 0.000 0.769 213 G HN 0.148 nan 8.290 nan 0.000 0.546 214 N N 1.018 119.731 118.700 0.022 0.000 2.412 214 N HA 0.063 4.825 4.740 0.037 0.000 0.258 214 N C 1.608 177.059 175.510 -0.098 0.000 1.236 214 N CA 0.916 53.939 53.050 -0.045 0.000 0.882 214 N CB 1.104 39.588 38.487 -0.006 0.000 1.066 214 N HN 0.047 nan 8.380 nan 0.000 0.465 215 T N -1.790 112.631 114.554 -0.222 0.000 3.040 215 T HA 0.010 4.382 4.350 0.037 0.000 0.250 215 T C 1.203 175.822 174.700 -0.136 0.000 1.058 215 T CA 0.660 62.627 62.100 -0.222 0.000 0.988 215 T CB -0.417 68.185 68.868 -0.443 0.000 0.993 215 T HN 0.534 nan 8.240 nan 0.000 0.519 216 T N -2.215 112.274 114.554 -0.109 0.000 3.069 216 T HA 0.373 4.745 4.350 0.037 0.000 0.252 216 T C 1.779 176.454 174.700 -0.042 0.000 1.053 216 T CA 0.304 62.371 62.100 -0.056 0.000 0.964 216 T CB 0.012 68.853 68.868 -0.044 0.000 1.005 216 T HN 0.340 nan 8.240 nan 0.000 0.532 217 G N 0.484 109.265 108.800 -0.032 0.000 3.189 217 G HA2 0.383 4.365 3.960 0.037 0.000 0.225 217 G HA3 0.383 4.365 3.960 0.037 0.000 0.225 217 G C 1.353 176.246 174.900 -0.010 0.000 1.159 217 G CA 0.090 45.178 45.100 -0.019 0.000 0.763 217 G HN 0.524 nan 8.290 nan 0.000 0.549 218 G N 0.706 109.501 108.800 -0.008 0.000 2.507 218 G HA2 -0.212 3.770 3.960 0.037 0.000 0.221 218 G HA3 -0.212 3.770 3.960 0.037 0.000 0.221 218 G C 1.488 176.386 174.900 -0.004 0.000 1.119 218 G CA 0.826 45.924 45.100 -0.002 0.000 0.751 218 G HN 0.488 nan 8.290 nan 0.000 0.574 219 Q N -0.215 119.581 119.800 -0.006 0.000 2.219 219 Q HA 0.364 4.726 4.340 0.037 0.000 0.209 219 Q C 1.414 177.405 176.000 -0.015 0.000 0.854 219 Q CA -0.111 55.688 55.803 -0.007 0.000 0.960 219 Q CB 1.062 29.802 28.738 0.004 0.000 1.116 219 Q HN 0.402 nan 8.270 nan 0.000 0.500 220 S N -0.922 114.767 115.700 -0.018 0.000 4.213 220 S HA 0.283 4.775 4.470 0.037 0.000 0.205 220 S C 1.448 176.032 174.600 -0.025 0.000 1.008 220 S CA -0.563 57.623 58.200 -0.022 0.000 1.742 220 S CB -0.273 62.916 63.200 -0.019 0.000 0.754 220 S HN 0.137 nan 8.310 nan 0.000 0.715 221 I N 1.833 122.391 120.570 -0.020 0.000 2.185 221 I HA -0.296 3.896 4.170 0.037 0.000 0.246 221 I C 2.665 178.775 176.117 -0.011 0.000 1.088 221 I CA 1.534 62.823 61.300 -0.018 0.000 1.347 221 I CB -0.417 37.577 38.000 -0.009 0.000 1.041 221 I HN 0.371 nan 8.210 nan 0.000 0.415 222 R N 0.591 121.091 120.500 -0.000 0.000 2.105 222 R HA -0.162 4.200 4.340 0.037 0.000 0.239 222 R C 2.389 178.673 176.300 -0.028 0.000 1.135 222 R CA 1.486 57.588 56.100 0.003 0.000 0.967 222 R CB -0.513 29.796 30.300 0.015 0.000 0.861 222 R HN 0.402 nan 8.270 nan 0.000 0.442 223 A N 0.504 123.305 122.820 -0.032 0.000 2.070 223 A HA -0.053 4.289 4.320 0.037 0.000 0.220 223 A C 1.975 179.518 177.584 -0.068 0.000 1.159 223 A CA 1.538 53.549 52.037 -0.044 0.000 0.656 223 A CB -0.430 18.549 19.000 -0.035 0.000 0.800 223 A HN 0.454 nan 8.150 nan 0.000 0.453 224 G N -0.993 107.763 108.800 -0.073 0.000 3.371 224 G HA2 0.467 4.449 3.960 0.037 0.000 0.248 224 G HA3 0.467 4.449 3.960 0.037 0.000 0.248 224 G C 0.106 174.918 174.900 -0.146 0.000 1.161 224 G CA -0.222 44.820 45.100 -0.096 0.000 0.796 224 G HN 0.328 nan 8.290 nan 0.000 0.539 225 L N -0.169 120.948 121.223 -0.176 0.000 2.341 225 L HA 0.440 4.802 4.340 0.037 0.000 0.267 225 L C -2.423 174.171 176.870 -0.460 0.000 1.009 225 L CA -2.364 52.273 54.840 -0.338 0.000 0.819 225 L CB 2.246 44.209 42.059 -0.160 0.000 1.323 225 L HN -0.208 nan 8.230 nan 0.000 0.425 226 P HA -0.003 nan 4.420 nan 0.000 0.264 226 P C 0.265 177.297 177.300 -0.447 0.000 1.183 226 P CA 0.106 62.776 63.100 -0.718 0.000 0.763 226 P CB 0.902 31.863 31.700 -1.231 0.000 0.807 227 A N 3.799 126.527 122.820 -0.153 0.000 1.986 227 A HA -0.233 4.109 4.320 0.037 0.000 0.220 227 A C 1.698 179.319 177.584 0.062 0.000 1.171 227 A CA 1.731 53.757 52.037 -0.019 0.000 0.640 227 A CB -1.285 17.736 19.000 0.036 0.000 0.811 227 A HN 0.783 nan 8.150 nan 0.000 0.451 228 H N -3.868 115.239 119.070 0.062 0.000 2.547 228 H HA -0.006 4.573 4.556 0.037 0.000 0.266 228 H C -0.256 175.253 175.328 0.302 0.000 0.988 228 H CA -0.189 55.950 56.048 0.153 0.000 1.147 228 H CB -0.559 29.287 29.762 0.141 0.000 1.365 228 H HN 0.496 nan 8.280 nan 0.000 0.589 229 W N 2.060 123.146 121.300 -0.358 0.000 2.181 229 W HA 0.263 4.945 4.660 0.036 0.000 0.335 229 W C 0.012 176.523 176.519 -0.013 0.000 1.310 229 W CA -0.796 56.435 57.345 -0.189 0.000 1.226 229 W CB 0.519 29.872 29.460 -0.177 0.000 1.155 229 W HN -0.213 nan 8.180 nan 0.000 0.565 230 V N 4.530 124.593 119.914 0.249 0.000 2.498 230 V HA 0.441 4.583 4.120 0.037 0.000 0.279 230 V C 0.025 176.334 176.094 0.358 0.000 1.048 230 V CA -0.772 61.666 62.300 0.230 0.000 0.967 230 V CB 0.869 32.767 31.823 0.125 0.000 0.988 230 V HN 0.253 nan 8.190 nan 0.000 0.473 231 V N 3.087 123.173 119.914 0.286 0.000 2.841 231 V HA 0.847 4.989 4.120 0.037 0.000 0.310 231 V C 0.292 176.541 176.094 0.259 0.000 1.090 231 V CA -0.455 62.016 62.300 0.285 0.000 0.930 231 V CB 2.246 34.175 31.823 0.176 0.000 1.014 231 V HN 0.966 nan 8.190 nan 0.000 0.425 232 G N 2.369 111.338 108.800 0.281 0.000 2.530 232 G HA2 0.770 4.752 3.960 0.037 0.000 0.316 232 G HA3 0.770 4.752 3.960 0.037 0.000 0.316 232 G C -1.525 173.456 174.900 0.134 0.000 1.298 232 G CA -0.262 44.974 45.100 0.225 0.000 0.948 232 G HN 0.808 nan 8.290 nan 0.000 0.486 233 D N 0.327 120.787 120.400 0.100 0.000 2.639 233 D HA 0.542 5.204 4.640 0.037 0.000 0.271 233 D C -1.481 174.853 176.300 0.057 0.000 1.254 233 D CA -0.860 53.179 54.000 0.065 0.000 0.810 233 D CB 2.484 43.310 40.800 0.044 0.000 1.351 233 D HN 0.289 nan 8.370 nan 0.000 0.427 234 K N 0.673 121.102 120.400 0.049 0.000 2.541 234 K HA 0.419 4.761 4.320 0.037 0.000 0.250 234 K C -0.712 175.909 176.600 0.035 0.000 0.950 234 K CA -0.303 56.011 56.287 0.044 0.000 0.805 234 K CB 1.457 33.995 32.500 0.064 0.000 1.166 234 K HN 0.604 nan 8.250 nan 0.000 0.430 235 T N -0.221 114.335 114.554 0.004 0.000 2.849 235 T HA 0.863 5.235 4.350 0.037 0.000 0.276 235 T C 0.304 174.976 174.700 -0.046 0.000 0.971 235 T CA -0.665 61.422 62.100 -0.022 0.000 0.949 235 T CB 1.522 70.351 68.868 -0.064 0.000 1.093 235 T HN 0.588 nan 8.240 nan 0.000 0.545 236 G N -1.229 107.512 108.800 -0.099 0.000 2.755 236 G HA2 0.661 4.643 3.960 0.037 0.000 0.297 236 G HA3 0.661 4.643 3.960 0.037 0.000 0.297 236 G C -1.609 173.116 174.900 -0.290 0.000 1.441 236 G CA -0.554 44.455 45.100 -0.152 0.000 0.964 236 G HN 1.087 nan 8.290 nan 0.000 0.540 237 A N 0.338 122.888 122.820 -0.449 0.000 2.476 237 A HA 0.772 5.114 4.320 0.037 0.000 0.280 237 A C -0.012 177.292 177.584 -0.468 0.000 1.081 237 A CA -0.116 51.412 52.037 -0.848 0.000 0.753 237 A CB 0.225 18.174 19.000 -1.752 0.000 1.248 237 A HN 2.223 nan 8.150 nan 0.000 0.424 241 Y N 0.770 121.083 120.300 0.021 0.000 3.825 241 Y HA -0.097 4.475 4.550 0.037 0.000 0.221 241 Y C 1.350 177.258 175.900 0.014 0.000 1.195 241 Y CA 1.390 59.484 58.100 -0.010 0.000 1.699 241 Y CB -1.665 36.777 38.460 -0.029 0.000 1.531 241 Y HN 0.869 nan 8.280 nan 0.000 0.640 242 G N -0.102 108.767 108.800 0.114 0.000 2.296 242 G HA2 -0.348 3.634 3.960 0.037 0.000 0.282 242 G HA3 -0.348 3.634 3.960 0.037 0.000 0.282 242 G C 0.258 175.381 174.900 0.372 0.000 1.014 242 G CA 0.626 45.849 45.100 0.204 0.000 0.812 242 G HN 0.581 nan 8.290 nan 0.000 0.508 243 T N 1.536 116.288 114.554 0.330 0.000 2.784 243 T HA 0.448 4.820 4.350 0.037 0.000 0.291 243 T C 0.508 175.334 174.700 0.212 0.000 0.942 243 T CA 0.931 63.160 62.100 0.216 0.000 1.161 243 T CB 0.835 69.780 68.868 0.129 0.000 0.885 243 T HN 0.307 nan 8.240 nan 0.000 0.534 244 T N 5.631 120.333 114.554 0.247 0.000 2.864 244 T HA 0.422 4.794 4.350 0.037 0.000 0.310 244 T C -0.127 174.663 174.700 0.150 0.000 1.040 244 T CA -1.030 61.156 62.100 0.143 0.000 0.977 244 T CB 0.645 69.673 68.868 0.267 0.000 0.976 244 T HN 0.408 nan 8.240 nan 0.000 0.459 245 N N 2.085 120.822 118.700 0.060 0.000 2.531 245 N HA 0.773 5.535 4.740 0.037 0.000 0.290 245 N C -1.253 174.329 175.510 0.121 0.000 1.257 245 N CA -0.693 52.458 53.050 0.167 0.000 0.863 245 N CB 1.873 40.448 38.487 0.147 0.000 1.320 245 N HN 0.629 nan 8.380 nan 0.000 0.538 246 D N -0.078 120.426 120.400 0.173 0.000 2.687 246 D HA 0.311 4.973 4.640 0.037 0.000 0.213 246 D C -1.470 174.845 176.300 0.026 0.000 1.218 246 D CA -0.466 53.578 54.000 0.073 0.000 0.768 246 D CB 0.761 41.575 40.800 0.023 0.000 1.855 246 D HN 0.491 nan 8.370 nan 0.000 0.508 247 I N 0.158 120.743 120.570 0.026 0.000 2.545 247 I HA 1.015 5.207 4.170 0.037 0.000 0.292 247 I C -0.974 175.137 176.117 -0.010 0.000 1.040 247 I CA -0.714 60.571 61.300 -0.026 0.000 1.068 247 I CB 1.877 39.877 38.000 -0.001 0.000 1.251 247 I HN 0.450 nan 8.210 nan 0.000 0.424 248 A N 4.877 127.674 122.820 -0.039 0.000 2.593 248 A HA 0.852 5.194 4.320 0.037 0.000 0.290 248 A C -1.474 176.056 177.584 -0.091 0.000 1.126 248 A CA -0.681 51.338 52.037 -0.030 0.000 0.695 248 A CB 2.051 21.046 19.000 -0.009 0.000 1.290 248 A HN 0.578 nan 8.150 nan 0.000 0.414 249 V N 1.251 121.094 119.914 -0.119 0.000 2.444 249 V HA 0.490 4.632 4.120 0.037 0.000 0.294 249 V C -0.698 175.145 176.094 -0.419 0.000 1.022 249 V CA -0.089 62.002 62.300 -0.349 0.000 0.850 249 V CB 1.113 32.675 31.823 -0.435 0.000 0.992 249 V HN 0.642 nan 8.190 nan 0.000 0.426 250 I N 4.020 124.304 120.570 -0.477 0.000 2.406 250 I HA 0.392 4.584 4.170 0.037 0.000 0.290 250 I C -0.716 175.133 176.117 -0.447 0.000 0.999 250 I CA -0.300 60.834 61.300 -0.276 0.000 1.124 250 I CB 1.741 39.687 38.000 -0.090 0.000 1.289 250 I HN 0.529 nan 8.210 nan 0.000 0.441 251 W N 8.056 129.267 121.300 -0.148 0.000 2.298 251 W HA 0.333 5.014 4.660 0.036 0.000 0.327 251 W C -2.508 173.726 176.519 -0.475 0.000 0.988 251 W CA -1.621 55.583 57.345 -0.236 0.000 1.448 251 W CB 1.227 30.603 29.460 -0.140 0.000 1.243 251 W HN 0.205 nan 8.180 nan 0.000 0.388 255 D N 1.123 121.506 120.400 -0.027 0.000 2.358 255 D HA 0.119 4.782 4.640 0.037 0.000 0.224 255 D C 0.080 176.367 176.300 -0.023 0.000 1.123 255 D CA -0.006 53.987 54.000 -0.011 0.000 0.833 255 D CB 0.040 40.842 40.800 0.003 0.000 0.946 255 D HN 0.062 nan 8.370 nan 0.000 0.505 256 R N 0.161 120.620 120.500 -0.069 0.000 2.596 256 R HA 0.665 5.027 4.340 0.037 0.000 0.267 256 R C 0.145 176.402 176.300 -0.072 0.000 1.026 256 R CA -0.913 55.140 56.100 -0.078 0.000 1.087 256 R CB 0.944 31.171 30.300 -0.122 0.000 1.132 256 R HN 0.075 nan 8.270 nan 0.000 0.531 257 A N 3.222 126.000 122.820 -0.071 0.000 2.540 257 A HA 0.140 4.482 4.320 0.037 0.000 0.239 257 A C -1.876 175.607 177.584 -0.169 0.000 1.061 257 A CA -0.828 51.163 52.037 -0.077 0.000 0.758 257 A CB -0.502 18.456 19.000 -0.070 0.000 0.991 257 A HN 0.436 nan 8.150 nan 0.000 0.502 258 P HA 0.254 nan 4.420 nan 0.000 0.269 258 P C -0.901 176.166 177.300 -0.388 0.000 1.215 258 P CA 0.209 62.996 63.100 -0.522 0.000 0.780 258 P CB 0.546 31.682 31.700 -0.940 0.000 0.898 259 L N 1.702 122.684 121.223 -0.402 0.000 2.329 259 L HA 0.501 4.863 4.340 0.037 0.000 0.279 259 L C -0.017 176.689 176.870 -0.274 0.000 1.014 259 L CA -1.284 53.398 54.840 -0.263 0.000 0.814 259 L CB 1.989 43.938 42.059 -0.184 0.000 1.257 259 L HN 0.079 nan 8.230 nan 0.000 0.424 260 V N 3.955 123.749 119.914 -0.200 0.000 2.370 260 V HA 0.463 4.605 4.120 0.037 0.000 0.283 260 V C -0.409 175.606 176.094 -0.131 0.000 1.023 260 V CA -0.458 61.737 62.300 -0.175 0.000 0.857 260 V CB 1.774 33.510 31.823 -0.145 0.000 0.985 260 V HN 0.456 nan 8.190 nan 0.000 0.443 261 L N 6.364 127.513 121.223 -0.123 0.000 2.408 261 L HA 0.806 5.168 4.340 0.037 0.000 0.268 261 L C -0.862 175.926 176.870 -0.137 0.000 0.986 261 L CA -0.197 54.577 54.840 -0.112 0.000 0.820 261 L CB 2.217 44.225 42.059 -0.083 0.000 1.303 261 L HN 0.401 nan 8.230 nan 0.000 0.411 262 V N 3.130 122.933 119.914 -0.186 0.000 2.444 262 V HA 0.629 4.771 4.120 0.037 0.000 0.294 262 V C -0.414 175.484 176.094 -0.328 0.000 1.022 262 V CA -0.237 61.872 62.300 -0.318 0.000 0.850 262 V CB 1.996 33.545 31.823 -0.456 0.000 0.992 262 V HN 0.868 nan 8.190 nan 0.000 0.426 263 T N 1.906 116.291 114.554 -0.281 0.000 2.892 263 T HA 0.656 5.028 4.350 0.037 0.000 0.311 263 T C -1.133 173.545 174.700 -0.036 0.000 1.033 263 T CA -0.592 61.411 62.100 -0.162 0.000 0.991 263 T CB 0.648 69.471 68.868 -0.075 0.000 0.981 263 T HN 0.269 nan 8.240 nan 0.000 0.457 264 Y N 2.634 122.802 120.300 -0.220 0.000 2.377 264 Y HA 0.769 5.342 4.550 0.039 0.000 0.339 264 Y C -0.700 175.145 175.900 -0.092 0.000 1.011 264 Y CA -2.414 55.514 58.100 -0.287 0.000 1.093 264 Y CB 1.835 39.844 38.460 -0.753 0.000 1.201 264 Y HN 0.806 nan 8.280 nan 0.000 0.455 265 F N 1.725 121.740 119.950 0.108 0.000 2.588 265 F HA 0.564 5.113 4.527 0.036 0.000 0.318 265 F C -0.922 175.019 175.800 0.236 0.000 1.155 265 F CA -0.384 57.728 58.000 0.187 0.000 0.967 265 F CB 1.914 40.988 39.000 0.124 0.000 1.236 265 F HN 0.376 nan 8.300 nan 0.000 0.455 266 T N 4.805 119.106 114.554 -0.423 0.000 2.903 266 T HA 0.589 4.961 4.350 0.037 0.000 0.299 266 T C -1.263 173.110 174.700 -0.545 0.000 1.093 266 T CA -0.337 61.566 62.100 -0.329 0.000 1.002 266 T CB 1.746 70.582 68.868 -0.053 0.000 1.127 266 T HN 0.758 nan 8.240 nan 0.000 0.488 267 Q N 2.108 121.756 119.800 -0.254 0.000 2.445 267 Q HA 0.395 4.757 4.340 0.037 0.000 0.281 267 Q C -1.895 174.123 176.000 0.030 0.000 1.101 267 Q CA -2.179 53.535 55.803 -0.148 0.000 0.833 267 Q CB 1.745 30.440 28.738 -0.072 0.000 1.416 267 Q HN 0.314 nan 8.270 nan 0.000 0.451 268 P HA -0.136 nan 4.420 nan 0.000 0.219 268 P C -0.657 176.749 177.300 0.178 0.000 1.150 268 P CA 1.165 64.317 63.100 0.086 0.000 0.814 268 P CB 0.361 32.085 31.700 0.040 0.000 0.787 269 Q N -0.385 119.473 119.800 0.096 0.000 2.274 269 Q HA 0.149 4.511 4.340 0.037 0.000 0.256 269 Q C 1.241 177.109 176.000 -0.219 0.000 0.927 269 Q CA -0.230 55.565 55.803 -0.014 0.000 0.939 269 Q CB 0.397 29.103 28.738 -0.053 0.000 1.201 269 Q HN -0.018 nan 8.270 nan 0.000 0.426 270 Q N 2.168 121.635 119.800 -0.555 0.000 2.112 270 Q HA -0.208 4.154 4.340 0.037 0.000 0.206 270 Q C 0.229 175.885 176.000 -0.575 0.000 0.987 270 Q CA 1.976 57.082 55.803 -1.161 0.000 0.858 270 Q CB 0.222 28.476 28.738 -0.807 0.000 0.905 270 Q HN 0.892 nan 8.270 nan 0.000 0.420 271 D N -0.898 119.296 120.400 -0.343 0.000 2.395 271 D HA 0.176 4.838 4.640 0.037 0.000 0.226 271 D C -0.026 176.131 176.300 -0.237 0.000 1.146 271 D CA 0.129 53.971 54.000 -0.262 0.000 0.830 271 D CB -0.359 40.322 40.800 -0.199 0.000 0.958 271 D HN 0.171 nan 8.370 nan 0.000 0.501 272 A N 0.837 123.534 122.820 -0.206 0.000 2.448 272 A HA 0.230 4.572 4.320 0.037 0.000 0.239 272 A C 0.667 178.108 177.584 -0.239 0.000 1.080 272 A CA -0.142 51.807 52.037 -0.147 0.000 0.779 272 A CB 0.536 19.503 19.000 -0.055 0.000 1.026 272 A HN 0.019 nan 8.150 nan 0.000 0.499 273 K N 0.521 120.811 120.400 -0.183 0.000 2.118 273 K HA 0.182 4.525 4.320 0.037 0.000 0.264 273 K C -0.381 176.163 176.600 -0.092 0.000 1.000 273 K CA -0.289 55.842 56.287 -0.261 0.000 0.929 273 K CB 0.479 32.897 32.500 -0.136 0.000 1.021 273 K HN 0.710 nan 8.250 nan 0.000 0.463 274 W N 1.750 123.076 121.300 0.042 0.000 2.190 274 W HA 0.134 4.810 4.660 0.026 0.000 0.330 274 W C 0.677 177.245 176.519 0.081 0.000 1.299 274 W CA -0.326 57.062 57.345 0.072 0.000 1.215 274 W CB 0.107 29.586 29.460 0.032 0.000 1.147 274 W HN 0.143 nan 8.180 nan 0.000 0.563 275 R N 2.611 123.329 120.500 0.362 0.000 3.057 275 R HA 0.128 4.490 4.340 0.037 0.000 0.291 275 R C 1.047 177.385 176.300 0.063 0.000 1.394 275 R CA -0.465 55.733 56.100 0.163 0.000 1.630 275 R CB 0.099 30.453 30.300 0.091 0.000 1.268 275 R HN 0.513 nan 8.270 nan 0.000 0.621 276 K N 0.645 121.095 120.400 0.083 0.000 2.211 276 K HA -0.159 4.183 4.320 0.037 0.000 0.204 276 K C 1.216 177.801 176.600 -0.026 0.000 1.047 276 K CA 1.683 57.984 56.287 0.023 0.000 0.935 276 K CB 0.257 32.773 32.500 0.026 0.000 0.728 276 K HN 0.392 nan 8.250 nan 0.000 0.452 277 D N 0.503 120.883 120.400 -0.033 0.000 2.224 277 D HA -0.113 4.549 4.640 0.037 0.000 0.205 277 D C 1.732 177.963 176.300 -0.115 0.000 0.965 277 D CA 0.754 54.718 54.000 -0.060 0.000 0.852 277 D CB -0.235 40.539 40.800 -0.043 0.000 0.947 277 D HN -0.014 nan 8.370 nan 0.000 0.494 278 V N 1.049 120.849 119.914 -0.190 0.000 2.548 278 V HA -0.156 3.986 4.120 0.037 0.000 0.249 278 V C 2.701 178.653 176.094 -0.236 0.000 1.055 278 V CA 0.915 63.031 62.300 -0.307 0.000 1.065 278 V CB -0.401 31.011 31.823 -0.686 0.000 0.681 278 V HN 0.207 nan 8.190 nan 0.000 0.462 279 L N -0.010 121.114 121.223 -0.165 0.000 2.156 279 L HA -0.041 4.321 4.340 0.037 0.000 0.208 279 L C 2.672 179.492 176.870 -0.085 0.000 1.095 279 L CA 1.235 56.015 54.840 -0.101 0.000 0.770 279 L CB -0.786 41.245 42.059 -0.046 0.000 0.914 279 L HN 0.341 nan 8.230 nan 0.000 0.439 280 A N 0.355 123.126 122.820 -0.081 0.000 1.898 280 A HA -0.062 4.281 4.320 0.037 0.000 0.216 280 A C 2.540 180.076 177.584 -0.080 0.000 1.181 280 A CA 1.536 53.531 52.037 -0.070 0.000 0.620 280 A CB -0.509 18.454 19.000 -0.061 0.000 0.819 280 A HN 0.359 nan 8.150 nan 0.000 0.442 281 A N -0.239 122.523 122.820 -0.096 0.000 1.929 281 A HA 0.270 4.612 4.320 0.037 0.000 0.216 281 A C 2.448 179.972 177.584 -0.100 0.000 1.176 281 A CA 1.733 53.712 52.037 -0.097 0.000 0.628 281 A CB -0.844 18.092 19.000 -0.107 0.000 0.816 281 A HN 0.936 nan 8.150 nan 0.000 0.444 282 A N 0.047 122.799 122.820 -0.114 0.000 1.898 282 A HA 0.191 4.533 4.320 0.037 0.000 0.216 282 A C 2.501 180.037 177.584 -0.081 0.000 1.181 282 A CA 1.958 53.928 52.037 -0.112 0.000 0.620 282 A CB -1.020 17.908 19.000 -0.120 0.000 0.819 282 A HN 0.988 nan 8.150 nan 0.000 0.442 283 A N 0.028 122.806 122.820 -0.070 0.000 1.883 283 A HA -0.217 4.125 4.320 0.037 0.000 0.217 283 A C 2.159 179.718 177.584 -0.042 0.000 1.186 283 A CA 2.161 54.169 52.037 -0.047 0.000 0.624 283 A CB -0.540 18.435 19.000 -0.041 0.000 0.822 283 A HN 0.567 nan 8.150 nan 0.000 0.444 284 K N -0.320 120.043 120.400 -0.061 0.000 2.057 284 K HA -0.117 4.225 4.320 0.037 0.000 0.207 284 K C 1.877 178.448 176.600 -0.048 0.000 1.049 284 K CA 1.636 57.883 56.287 -0.068 0.000 0.931 284 K CB -0.345 32.106 32.500 -0.080 0.000 0.714 284 K HN 0.511 nan 8.250 nan 0.000 0.440 285 I N 1.191 121.729 120.570 -0.053 0.000 2.163 285 I HA -0.273 3.919 4.170 0.037 0.000 0.243 285 I C 2.249 178.350 176.117 -0.026 0.000 1.085 285 I CA 1.569 62.842 61.300 -0.045 0.000 1.347 285 I CB -0.254 37.707 38.000 -0.065 0.000 1.044 285 I HN 0.167 nan 8.210 nan 0.000 0.408 286 V N -2.502 117.398 119.914 -0.024 0.000 3.235 286 V HA -0.026 4.116 4.120 0.037 0.000 0.259 286 V C 2.030 178.135 176.094 0.020 0.000 1.133 286 V CA 1.477 63.773 62.300 -0.007 0.000 1.128 286 V CB -0.858 30.956 31.823 -0.016 0.000 0.757 286 V HN 0.555 nan 8.190 nan 0.000 0.469 287 T N -2.870 111.708 114.554 0.040 0.000 3.022 287 T HA 0.186 4.558 4.350 0.037 0.000 0.250 287 T C 0.715 175.501 174.700 0.142 0.000 1.060 287 T CA 0.019 62.187 62.100 0.114 0.000 1.013 287 T CB -0.214 68.773 68.868 0.198 0.000 0.982 287 T HN 0.594 nan 8.240 nan 0.000 0.508 288 E N 1.038 121.273 120.200 0.059 0.000 2.465 288 E HA 0.347 4.719 4.350 0.037 0.000 0.260 288 E C 1.161 177.810 176.600 0.082 0.000 0.980 288 E CA 0.883 57.310 56.400 0.045 0.000 0.927 288 E CB -0.202 29.498 29.700 -0.001 0.000 0.934 288 E HN 0.590 nan 8.360 nan 0.000 0.459 289 G N 3.392 112.261 108.800 0.114 0.000 2.143 289 G HA2 -0.217 3.765 3.960 0.037 0.000 0.249 289 G HA3 -0.217 3.765 3.960 0.037 0.000 0.249 289 G C 0.091 175.066 174.900 0.124 0.000 0.981 289 G CA 0.259 45.423 45.100 0.107 0.000 0.665 289 G HN 0.411 nan 8.290 nan 0.000 0.528 290 K N 0.000 120.516 120.400 0.193 0.000 2.780 290 K HA 0.000 4.342 4.320 0.037 0.000 0.191 290 K CA 0.000 56.354 56.287 0.112 0.000 0.838 290 K CB 0.000 32.553 32.500 0.089 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543