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 1tyg_1_C DATA FIRST_RESID 103 DATA SEQUENCE MLTIGGKSFQ SRLLLGTGKY PSFDIQKEAV AVSESDILTF AXXXXXXFEA DATA SEQUENCE SQPNFLEQLD LSKYTLLPNT AGASTAEEAV RIARLAKASG LCDMIKVEVI DATA SEQUENCE GCSRSLLPDP VETLKASEQL LEEGFIVLPY TSDDVVLARK LEELGVHAIM DATA SEQUENCE PGASPIGSGQ GILNPLNLSF IIEQAKVPVI VDAGIGSPKD AAYAMELGAD DATA SEQUENCE GVLLNTAVSG ADDPVKMARA MKLAVEAGRL SYEAGRIPLK QYG 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 103 M HA 0.000 nan 4.480 nan 0.000 0.227 103 M C 0.000 176.331 176.300 0.051 0.000 1.140 103 M CA 0.000 55.321 55.300 0.034 0.000 0.988 103 M CB 0.000 32.616 32.600 0.026 0.000 1.302 104 L N 2.570 123.844 121.223 0.084 0.000 2.615 104 L HA 0.631 5.001 4.340 0.050 0.000 0.271 104 L C 0.476 177.451 176.870 0.175 0.000 1.183 104 L CA 1.504 56.419 54.840 0.124 0.000 0.933 104 L CB 0.332 42.478 42.059 0.144 0.000 1.199 104 L HN 1.432 nan 8.230 nan 0.000 0.487 105 T N 6.308 120.940 114.554 0.129 0.000 2.949 105 T HA 0.606 4.986 4.350 0.050 0.000 0.300 105 T C -0.662 174.118 174.700 0.133 0.000 0.988 105 T CA -0.471 61.690 62.100 0.103 0.000 0.993 105 T CB 0.140 69.011 68.868 0.006 0.000 0.984 105 T HN 0.445 nan 8.240 nan 0.000 0.442 106 I N 4.303 125.005 120.570 0.220 0.000 2.382 106 I HA 0.546 4.746 4.170 0.050 0.000 0.286 106 I C 1.193 177.390 176.117 0.134 0.000 1.002 106 I CA -0.436 60.993 61.300 0.214 0.000 1.135 106 I CB 1.647 39.826 38.000 0.297 0.000 1.288 106 I HN 0.981 nan 8.210 nan 0.000 0.448 107 G N 4.357 113.190 108.800 0.056 0.000 2.283 107 G HA2 -0.101 3.889 3.960 0.050 0.000 0.280 107 G HA3 -0.101 3.889 3.960 0.050 0.000 0.280 107 G C 1.009 175.863 174.900 -0.077 0.000 1.029 107 G CA 0.569 45.602 45.100 -0.112 0.000 0.840 107 G HN 1.567 nan 8.290 nan 0.000 0.505 108 G N -2.956 105.822 108.800 -0.036 0.000 2.179 108 G HA2 0.325 4.315 3.960 0.050 0.000 0.260 108 G HA3 0.325 4.315 3.960 0.050 0.000 0.260 108 G C 0.499 175.344 174.900 -0.092 0.000 0.977 108 G CA 1.766 46.834 45.100 -0.053 0.000 0.641 108 G HN 2.196 nan 8.290 nan 0.000 0.533 109 K N 0.022 120.344 120.400 -0.131 0.000 2.203 109 K HA 0.907 5.257 4.320 0.050 0.000 0.251 109 K C 0.305 176.612 176.600 -0.490 0.000 0.944 109 K CA 0.282 56.398 56.287 -0.284 0.000 0.829 109 K CB 1.494 33.815 32.500 -0.299 0.000 1.125 109 K HN 1.427 nan 8.250 nan 0.000 0.430 110 S N 0.127 115.482 115.700 -0.575 0.000 2.621 110 S HA 0.905 5.405 4.470 0.050 0.000 0.302 110 S C -0.692 173.405 174.600 -0.840 0.000 1.093 110 S CA -0.726 57.149 58.200 -0.542 0.000 1.017 110 S CB 0.497 63.578 63.200 -0.199 0.000 1.077 110 S HN 0.529 nan 8.310 nan 0.000 0.517 111 F N 0.109 120.061 119.950 0.005 0.000 2.557 111 F HA 0.461 5.019 4.527 0.051 0.000 0.316 111 F C 1.233 177.036 175.800 0.004 0.000 1.141 111 F CA -0.840 57.164 58.000 0.006 0.000 0.922 111 F CB 1.840 40.849 39.000 0.014 0.000 1.194 111 F HN 0.530 nan 8.300 nan 0.000 0.443 112 Q N 0.446 120.338 119.800 0.154 0.000 2.369 112 Q HA -0.048 4.321 4.340 0.050 0.000 0.206 112 Q C 0.495 176.550 176.000 0.091 0.000 0.963 112 Q CA 0.621 56.480 55.803 0.093 0.000 0.894 112 Q CB 0.340 29.108 28.738 0.050 0.000 0.965 112 Q HN 0.517 nan 8.270 nan 0.000 0.475 113 S N -0.007 115.761 115.700 0.113 0.000 2.429 113 S HA 0.234 4.734 4.470 0.050 0.000 0.302 113 S C 0.538 175.170 174.600 0.055 0.000 1.115 113 S CA -0.649 57.593 58.200 0.070 0.000 1.095 113 S CB 0.637 63.871 63.200 0.057 0.000 0.987 113 S HN 0.192 nan 8.310 nan 0.000 0.474 114 R N 2.645 123.164 120.500 0.032 0.000 2.313 114 R HA 0.146 4.515 4.340 0.050 0.000 0.199 114 R C 0.032 176.319 176.300 -0.021 0.000 0.958 114 R CA -0.110 55.994 56.100 0.008 0.000 1.047 114 R CB -0.295 30.007 30.300 0.004 0.000 0.955 114 R HN 0.455 nan 8.270 nan 0.000 0.481 115 L N 2.032 123.246 121.223 -0.016 0.000 2.265 115 L HA 0.292 4.662 4.340 0.050 0.000 0.288 115 L C -0.646 176.192 176.870 -0.053 0.000 1.058 115 L CA -0.232 54.591 54.840 -0.029 0.000 0.809 115 L CB 0.793 42.847 42.059 -0.009 0.000 1.179 115 L HN -0.051 nan 8.230 nan 0.000 0.429 116 L N 6.003 127.180 121.223 -0.078 0.000 2.322 116 L HA 0.567 4.937 4.340 0.050 0.000 0.281 116 L C -0.710 176.107 176.870 -0.088 0.000 1.014 116 L CA -0.895 53.882 54.840 -0.104 0.000 0.815 116 L CB 1.517 43.492 42.059 -0.139 0.000 1.247 116 L HN 0.558 nan 8.230 nan 0.000 0.421 117 L N 1.930 123.100 121.223 -0.089 0.000 2.346 117 L HA 0.876 5.246 4.340 0.050 0.000 0.276 117 L C 0.233 177.033 176.870 -0.117 0.000 1.006 117 L CA 0.165 54.962 54.840 -0.072 0.000 0.817 117 L CB 1.904 43.948 42.059 -0.024 0.000 1.272 117 L HN 0.619 nan 8.230 nan 0.000 0.421 118 G N 1.256 110.004 108.800 -0.086 0.000 2.547 118 G HA2 0.459 4.449 3.960 0.050 0.000 0.291 118 G HA3 0.459 4.449 3.960 0.050 0.000 0.291 118 G C 0.122 175.011 174.900 -0.018 0.000 1.211 118 G CA 0.228 45.262 45.100 -0.110 0.000 0.950 118 G HN 0.798 nan 8.290 nan 0.000 0.504 119 T N -2.482 112.051 114.554 -0.035 0.000 3.058 119 T HA 0.340 4.720 4.350 0.050 0.000 0.278 119 T C 0.988 175.857 174.700 0.281 0.000 0.974 119 T CA 0.318 62.475 62.100 0.095 0.000 0.893 119 T CB 0.600 69.349 68.868 -0.199 0.000 1.138 119 T HN 0.759 nan 8.240 nan 0.000 0.529 120 G N 1.187 110.091 108.800 0.174 0.000 2.403 120 G HA2 0.449 4.439 3.960 0.050 0.000 0.259 120 G HA3 0.449 4.439 3.960 0.050 0.000 0.259 120 G C -0.075 174.901 174.900 0.126 0.000 1.244 120 G CA -0.600 44.587 45.100 0.145 0.000 0.849 120 G HN 0.356 nan 8.290 nan 0.000 0.532 121 K N 0.484 120.978 120.400 0.155 0.000 3.162 121 K HA -0.180 4.170 4.320 0.050 0.000 0.268 121 K C -0.626 175.993 176.600 0.031 0.000 1.062 121 K CA 0.216 56.549 56.287 0.077 0.000 0.769 121 K CB -1.377 31.123 32.500 0.001 0.000 1.274 121 K HN 0.601 nan 8.250 nan 0.000 0.478 122 Y N -0.125 120.208 120.300 0.056 0.000 2.334 122 Y HA 0.178 4.759 4.550 0.051 0.000 0.325 122 Y C -0.530 175.397 175.900 0.044 0.000 1.308 122 Y CA -1.438 56.695 58.100 0.054 0.000 1.389 122 Y CB 0.361 38.871 38.460 0.085 0.000 1.328 122 Y HN 0.095 nan 8.280 nan 0.000 0.532 123 P HA 0.014 nan 4.420 nan 0.000 0.231 123 P C -0.619 176.730 177.300 0.082 0.000 1.168 123 P CA 0.766 63.926 63.100 0.100 0.000 0.779 123 P CB 0.553 32.299 31.700 0.077 0.000 0.844 124 S N -2.657 113.122 115.700 0.132 0.000 2.586 124 S HA 0.287 4.786 4.470 0.050 0.000 0.277 124 S C 0.161 174.881 174.600 0.200 0.000 1.131 124 S CA -0.702 57.544 58.200 0.077 0.000 0.848 124 S CB -0.154 63.076 63.200 0.051 0.000 1.091 124 S HN -0.273 nan 8.310 nan 0.000 0.453 125 F N 1.712 121.663 119.950 0.002 0.000 2.134 125 F HA 0.022 4.579 4.527 0.049 0.000 0.299 125 F C 2.034 177.805 175.800 -0.048 0.000 1.097 125 F CA 1.309 59.285 58.000 -0.039 0.000 1.264 125 F CB -1.140 37.846 39.000 -0.025 0.000 1.001 125 F HN 0.668 nan 8.300 nan 0.000 0.479 126 D N 0.002 120.514 120.400 0.187 0.000 2.228 126 D HA -0.165 4.504 4.640 0.050 0.000 0.203 126 D C 2.330 178.670 176.300 0.066 0.000 0.988 126 D CA 1.077 55.136 54.000 0.097 0.000 0.864 126 D CB -0.160 40.685 40.800 0.075 0.000 0.928 126 D HN 0.275 nan 8.370 nan 0.000 0.469 127 I N -0.371 120.248 120.570 0.081 0.000 2.810 127 I HA -0.094 4.106 4.170 0.050 0.000 0.262 127 I C 2.386 178.512 176.117 0.016 0.000 1.131 127 I CA 0.186 61.536 61.300 0.084 0.000 1.453 127 I CB -0.006 38.082 38.000 0.145 0.000 1.161 127 I HN -0.116 nan 8.210 nan 0.000 0.444 128 Q N 1.572 121.295 119.800 -0.128 0.000 2.061 128 Q HA -0.288 4.081 4.340 0.050 0.000 0.204 128 Q C 2.281 178.048 176.000 -0.389 0.000 0.984 128 Q CA 1.789 57.187 55.803 -0.675 0.000 0.846 128 Q CB -0.047 28.246 28.738 -0.741 0.000 0.902 128 Q HN 0.229 nan 8.270 nan 0.000 0.421 129 K N 0.449 120.728 120.400 -0.201 0.000 2.044 129 K HA -0.245 4.105 4.320 0.050 0.000 0.210 129 K C 1.913 178.477 176.600 -0.060 0.000 1.049 129 K CA 1.944 58.158 56.287 -0.122 0.000 0.927 129 K CB -0.125 32.337 32.500 -0.063 0.000 0.713 129 K HN 0.351 nan 8.250 nan 0.000 0.443 130 E N -0.622 119.562 120.200 -0.027 0.000 2.076 130 E HA -0.091 4.288 4.350 0.050 0.000 0.190 130 E C 1.852 178.465 176.600 0.023 0.000 0.979 130 E CA 0.742 57.149 56.400 0.010 0.000 0.807 130 E CB -0.050 29.667 29.700 0.028 0.000 0.761 130 E HN 0.364 nan 8.360 nan 0.000 0.454 131 A N 0.592 123.431 122.820 0.031 0.000 1.940 131 A HA -0.171 4.179 4.320 0.050 0.000 0.219 131 A C 2.359 179.975 177.584 0.053 0.000 1.176 131 A CA 1.474 53.560 52.037 0.081 0.000 0.631 131 A CB -0.694 18.434 19.000 0.214 0.000 0.814 131 A HN 0.222 nan 8.150 nan 0.000 0.446 132 V N -0.462 119.445 119.914 -0.010 0.000 2.427 132 V HA -0.210 3.940 4.120 0.050 0.000 0.248 132 V C 2.974 179.111 176.094 0.072 0.000 1.051 132 V CA 1.863 64.159 62.300 -0.007 0.000 1.048 132 V CB -1.073 30.681 31.823 -0.114 0.000 0.666 132 V HN 0.636 nan 8.190 nan 0.000 0.456 133 A N -0.374 122.488 122.820 0.069 0.000 1.872 133 A HA -0.110 4.240 4.320 0.050 0.000 0.214 133 A C 2.338 179.962 177.584 0.067 0.000 1.187 133 A CA 1.636 53.726 52.037 0.088 0.000 0.614 133 A CB -0.660 18.380 19.000 0.066 0.000 0.826 133 A HN 0.295 nan 8.150 nan 0.000 0.442 134 V N 0.691 120.637 119.914 0.053 0.000 2.568 134 V HA -0.224 3.925 4.120 0.050 0.000 0.253 134 V C 2.904 179.027 176.094 0.048 0.000 1.072 134 V CA 2.238 64.566 62.300 0.046 0.000 1.084 134 V CB -0.632 31.218 31.823 0.044 0.000 0.676 134 V HN 0.775 nan 8.190 nan 0.000 0.469 135 S N -0.281 115.452 115.700 0.056 0.000 2.382 135 S HA -0.217 4.283 4.470 0.050 0.000 0.228 135 S C 1.055 175.686 174.600 0.052 0.000 1.027 135 S CA 1.365 59.597 58.200 0.053 0.000 0.991 135 S CB -0.341 62.893 63.200 0.057 0.000 0.823 135 S HN 0.699 nan 8.310 nan 0.000 0.469 136 E N 0.114 120.353 120.200 0.065 0.000 2.271 136 E HA -0.145 4.235 4.350 0.050 0.000 0.223 136 E C 0.592 177.235 176.600 0.071 0.000 1.223 136 E CA 0.546 56.982 56.400 0.060 0.000 0.704 136 E CB -1.560 28.164 29.700 0.039 0.000 1.194 136 E HN 0.445 nan 8.360 nan 0.000 0.375 137 S N 1.042 116.809 115.700 0.113 0.000 2.404 137 S HA -0.067 4.433 4.470 0.050 0.000 0.223 137 S C -0.211 174.451 174.600 0.104 0.000 1.040 137 S CA 0.686 58.943 58.200 0.095 0.000 0.957 137 S CB 0.155 63.398 63.200 0.072 0.000 0.826 137 S HN 0.610 nan 8.310 nan 0.000 0.491 138 D N 1.260 121.774 120.400 0.189 0.000 5.702 138 D HA -0.247 4.423 4.640 0.050 0.000 0.173 138 D C -0.190 176.156 176.300 0.077 0.000 1.039 138 D CA 1.185 55.315 54.000 0.215 0.000 1.083 138 D CB -1.703 39.206 40.800 0.182 0.000 1.112 138 D HN 0.584 nan 8.370 nan 0.000 0.612 139 I N -0.394 120.236 120.570 0.099 0.000 7.121 139 I HA -0.217 3.983 4.170 0.050 0.000 0.127 139 I C -0.814 175.247 176.117 -0.093 0.000 1.835 139 I CA 0.033 61.279 61.300 -0.090 0.000 2.037 139 I CB -0.708 37.098 38.000 -0.322 0.000 3.599 139 I HN 0.482 nan 8.210 nan 0.000 0.169 140 L N 5.550 126.680 121.223 -0.154 0.000 2.455 140 L HA 0.735 5.104 4.340 0.050 0.000 0.264 140 L C 0.202 176.782 176.870 -0.483 0.000 0.968 140 L CA -0.675 53.950 54.840 -0.358 0.000 0.827 140 L CB 2.316 44.045 42.059 -0.550 0.000 1.317 140 L HN 0.616 nan 8.230 nan 0.000 0.407 141 T N -1.132 113.130 114.554 -0.486 0.000 2.882 141 T HA 0.740 5.120 4.350 0.050 0.000 0.287 141 T C -0.574 173.749 174.700 -0.628 0.000 0.992 141 T CA -0.211 61.667 62.100 -0.369 0.000 1.076 141 T CB 0.604 69.368 68.868 -0.174 0.000 0.961 141 T HN 0.205 nan 8.240 nan 0.000 0.490 142 F N 0.821 120.765 119.950 -0.009 0.000 2.611 142 F HA 0.781 5.339 4.527 0.052 0.000 0.324 142 F C 0.574 176.381 175.800 0.013 0.000 1.061 142 F CA -1.081 56.916 58.000 -0.004 0.000 0.954 142 F CB 1.766 40.756 39.000 -0.016 0.000 1.301 142 F HN 0.952 nan 8.300 nan 0.000 0.482 151 E N 0.782 120.987 120.200 0.009 0.000 2.021 151 E HA 0.685 5.064 4.350 0.050 0.000 0.191 151 E C 1.312 177.915 176.600 0.006 0.000 0.971 151 E CA 1.676 58.081 56.400 0.008 0.000 0.825 151 E CB -0.578 29.129 29.700 0.011 0.000 0.788 151 E HN 2.689 nan 8.360 nan 0.000 0.460 152 A N -2.742 120.083 122.820 0.008 0.000 2.564 152 A HA 0.572 4.922 4.320 0.050 0.000 0.296 152 A C 0.156 177.746 177.584 0.010 0.000 0.924 152 A CA -0.021 52.020 52.037 0.006 0.000 0.715 152 A CB -0.451 18.550 19.000 0.002 0.000 1.137 152 A HN 1.536 nan 8.150 nan 0.000 0.376 153 S N -0.233 115.473 115.700 0.010 0.000 2.552 153 S HA 0.725 5.225 4.470 0.050 0.000 0.289 153 S C 0.366 174.976 174.600 0.018 0.000 1.304 153 S CA 1.727 59.937 58.200 0.016 0.000 1.063 153 S CB 0.186 63.395 63.200 0.015 0.000 0.848 153 S HN 2.448 nan 8.310 nan 0.000 0.499 154 Q N 1.402 121.222 119.800 0.034 0.000 2.578 154 Q HA 0.709 5.079 4.340 0.050 0.000 0.284 154 Q C -3.155 172.909 176.000 0.108 0.000 0.960 154 Q CA -1.249 54.581 55.803 0.045 0.000 0.809 154 Q CB -0.894 27.855 28.738 0.018 0.000 1.462 154 Q HN 0.769 nan 8.270 nan 0.000 0.392 155 P HA 0.497 nan 4.420 nan 0.000 0.275 155 P C -1.009 176.525 177.300 0.390 0.000 1.228 155 P CA -0.383 62.879 63.100 0.269 0.000 0.786 155 P CB 0.722 32.641 31.700 0.365 0.000 0.927 156 N N 0.267 119.050 118.700 0.138 0.000 2.417 156 N HA 0.376 5.146 4.740 0.050 0.000 0.274 156 N C 0.938 176.312 175.510 -0.227 0.000 0.987 156 N CA -0.450 52.611 53.050 0.018 0.000 0.912 156 N CB 0.328 38.818 38.487 0.005 0.000 1.177 156 N HN 0.240 nan 8.380 nan 0.000 0.490 157 F N 2.476 122.098 119.950 -0.546 0.000 2.126 157 F HA -0.102 4.455 4.527 0.050 0.000 0.299 157 F C 1.801 177.419 175.800 -0.304 0.000 1.096 157 F CA 1.759 59.398 58.000 -0.602 0.000 1.255 157 F CB -0.969 37.559 39.000 -0.786 0.000 0.997 157 F HN 0.627 nan 8.300 nan 0.000 0.479 158 L N 0.797 121.860 121.223 -0.266 0.000 2.131 158 L HA -0.140 4.230 4.340 0.050 0.000 0.210 158 L C 2.422 179.173 176.870 -0.200 0.000 1.092 158 L CA 2.338 57.000 54.840 -0.296 0.000 0.759 158 L CB -0.693 41.043 42.059 -0.538 0.000 0.903 158 L HN 0.593 nan 8.230 nan 0.000 0.435 159 E N -0.155 119.951 120.200 -0.158 0.000 2.479 159 E HA -0.155 4.225 4.350 0.050 0.000 0.193 159 E C 0.875 177.430 176.600 -0.075 0.000 1.049 159 E CA 0.351 56.691 56.400 -0.100 0.000 0.870 159 E CB -0.055 29.600 29.700 -0.076 0.000 0.944 159 E HN 0.796 nan 8.360 nan 0.000 0.492 160 Q N 1.110 120.852 119.800 -0.097 0.000 2.217 160 Q HA 0.335 4.705 4.340 0.050 0.000 0.226 160 Q C 0.125 176.094 176.000 -0.052 0.000 0.875 160 Q CA -0.061 55.700 55.803 -0.070 0.000 0.974 160 Q CB 0.075 28.765 28.738 -0.080 0.000 1.079 160 Q HN 0.236 nan 8.270 nan 0.000 0.463 161 L N -0.260 120.938 121.223 -0.042 0.000 2.439 161 L HA 0.490 4.859 4.340 0.050 0.000 0.270 161 L C -1.499 175.405 176.870 0.055 0.000 0.972 161 L CA -0.844 54.004 54.840 0.014 0.000 0.836 161 L CB 1.643 43.692 42.059 -0.017 0.000 1.255 161 L HN -0.067 nan 8.230 nan 0.000 0.404 162 D N 4.976 125.431 120.400 0.093 0.000 2.533 162 D HA 0.091 4.761 4.640 0.050 0.000 0.236 162 D C 0.786 177.177 176.300 0.152 0.000 1.137 162 D CA 0.631 54.683 54.000 0.086 0.000 0.867 162 D CB 1.338 42.172 40.800 0.056 0.000 1.170 162 D HN 0.565 nan 8.370 nan 0.000 0.474 163 L N 1.418 122.697 121.223 0.095 0.000 2.693 163 L HA 0.000 4.370 4.340 0.050 0.000 0.235 163 L C 2.187 179.113 176.870 0.094 0.000 1.127 163 L CA -0.149 54.760 54.840 0.115 0.000 0.914 163 L CB -0.103 41.988 42.059 0.053 0.000 1.193 163 L HN 0.232 nan 8.230 nan 0.000 0.502 164 S N 1.232 116.960 115.700 0.046 0.000 2.335 164 S HA -0.176 4.324 4.470 0.050 0.000 0.216 164 S C 1.820 176.418 174.600 -0.003 0.000 1.032 164 S CA 0.956 59.166 58.200 0.017 0.000 1.000 164 S CB -0.472 62.723 63.200 -0.008 0.000 0.928 164 S HN 0.421 nan 8.310 nan 0.000 0.434 165 K N 0.402 120.751 120.400 -0.086 0.000 2.360 165 K HA 0.033 4.383 4.320 0.050 0.000 0.201 165 K C -0.149 176.260 176.600 -0.319 0.000 1.046 165 K CA 0.695 56.844 56.287 -0.230 0.000 0.945 165 K CB -0.347 31.933 32.500 -0.366 0.000 0.750 165 K HN 0.418 nan 8.250 nan 0.000 0.464 166 Y N 0.406 120.750 120.300 0.075 0.000 2.568 166 Y HA 0.280 4.860 4.550 0.049 0.000 0.327 166 Y C 0.241 176.217 175.900 0.126 0.000 1.163 166 Y CA -1.084 57.073 58.100 0.094 0.000 1.219 166 Y CB 1.791 40.308 38.460 0.095 0.000 1.308 166 Y HN -0.319 nan 8.280 nan 0.000 0.503 167 T N 3.415 118.163 114.554 0.323 0.000 3.064 167 T HA 0.387 4.767 4.350 0.050 0.000 0.367 167 T C -0.580 174.220 174.700 0.167 0.000 1.202 167 T CA -0.700 61.552 62.100 0.253 0.000 1.133 167 T CB -0.410 68.694 68.868 0.394 0.000 1.074 167 T HN 0.338 nan 8.240 nan 0.000 0.519 168 L N 3.060 124.406 121.223 0.206 0.000 2.578 168 L HA 0.136 4.506 4.340 0.050 0.000 0.279 168 L C 0.155 177.122 176.870 0.162 0.000 1.227 168 L CA -0.264 54.720 54.840 0.239 0.000 0.900 168 L CB 0.033 42.241 42.059 0.250 0.000 1.144 168 L HN 0.361 nan 8.230 nan 0.000 0.496 169 L N 6.766 128.066 121.223 0.128 0.000 2.445 169 L HA 0.518 4.888 4.340 0.050 0.000 0.252 169 L C -2.346 174.587 176.870 0.106 0.000 1.105 169 L CA -1.898 52.986 54.840 0.074 0.000 0.943 169 L CB 0.703 42.749 42.059 -0.022 0.000 1.277 169 L HN 0.259 nan 8.230 nan 0.000 0.465 170 P HA 0.192 nan 4.420 nan 0.000 0.268 170 P C -1.062 176.297 177.300 0.098 0.000 1.208 170 P CA 0.130 63.326 63.100 0.160 0.000 0.777 170 P CB 0.516 32.317 31.700 0.168 0.000 0.875 171 N N -0.972 117.778 118.700 0.083 0.000 2.469 171 N HA 0.304 5.073 4.740 0.050 0.000 0.286 171 N C -0.583 174.951 175.510 0.040 0.000 1.275 171 N CA -0.805 52.276 53.050 0.052 0.000 0.790 171 N CB 0.050 38.566 38.487 0.048 0.000 1.446 171 N HN 0.152 nan 8.380 nan 0.000 0.501 172 T N -2.137 112.427 114.554 0.017 0.000 3.284 172 T HA 0.451 4.831 4.350 0.050 0.000 0.249 172 T C 0.469 175.174 174.700 0.007 0.000 0.944 172 T CA -0.517 61.583 62.100 0.001 0.000 0.919 172 T CB -0.859 67.990 68.868 -0.031 0.000 1.089 172 T HN 0.761 nan 8.240 nan 0.000 0.576 173 A N 1.219 124.054 122.820 0.025 0.000 2.545 173 A HA 0.608 4.957 4.320 0.050 0.000 0.297 173 A C 1.488 179.084 177.584 0.020 0.000 1.340 173 A CA 0.124 52.176 52.037 0.025 0.000 1.016 173 A CB -0.933 18.091 19.000 0.040 0.000 1.122 173 A HN 0.885 nan 8.150 nan 0.000 0.537 174 G N 0.672 109.476 108.800 0.007 0.000 2.902 174 G HA2 0.305 4.294 3.960 0.050 0.000 0.215 174 G HA3 0.305 4.294 3.960 0.050 0.000 0.215 174 G C 0.374 175.272 174.900 -0.004 0.000 0.976 174 G CA 0.067 45.170 45.100 0.005 0.000 0.794 174 G HN 1.686 nan 8.290 nan 0.000 0.557 175 A N 0.655 123.468 122.820 -0.011 0.000 2.340 175 A HA 0.776 5.125 4.320 0.050 0.000 0.268 175 A C 1.300 178.868 177.584 -0.027 0.000 1.100 175 A CA 0.938 52.964 52.037 -0.018 0.000 0.803 175 A CB 0.898 19.884 19.000 -0.023 0.000 1.043 175 A HN 1.008 nan 8.150 nan 0.000 0.488 176 S N 0.107 115.791 115.700 -0.026 0.000 2.599 176 S HA 0.081 4.580 4.470 0.050 0.000 0.236 176 S C 0.844 175.424 174.600 -0.034 0.000 1.077 176 S CA 0.628 58.809 58.200 -0.032 0.000 0.906 176 S CB -0.459 62.725 63.200 -0.025 0.000 0.804 176 S HN 0.965 nan 8.310 nan 0.000 0.497 177 T N 0.865 115.402 114.554 -0.028 0.000 2.909 177 T HA 0.735 5.115 4.350 0.050 0.000 0.289 177 T C 1.230 175.911 174.700 -0.033 0.000 1.005 177 T CA -0.202 61.881 62.100 -0.028 0.000 1.084 177 T CB 1.532 70.387 68.868 -0.021 0.000 0.975 177 T HN 0.190 nan 8.240 nan 0.000 0.509 178 A N 1.554 124.353 122.820 -0.035 0.000 2.070 178 A HA -0.051 4.299 4.320 0.050 0.000 0.220 178 A C 1.997 179.559 177.584 -0.036 0.000 1.159 178 A CA 1.333 53.345 52.037 -0.041 0.000 0.656 178 A CB -0.811 18.165 19.000 -0.040 0.000 0.800 178 A HN 0.953 nan 8.150 nan 0.000 0.453 179 E N -0.150 120.034 120.200 -0.026 0.000 2.000 179 E HA -0.217 4.163 4.350 0.050 0.000 0.199 179 E C 1.921 178.509 176.600 -0.019 0.000 1.011 179 E CA 1.465 57.854 56.400 -0.019 0.000 0.836 179 E CB -0.347 29.346 29.700 -0.013 0.000 0.778 179 E HN 0.698 nan 8.360 nan 0.000 0.462 180 E N -0.021 120.169 120.200 -0.017 0.000 2.208 180 E HA -0.306 4.073 4.350 0.050 0.000 0.202 180 E C 1.893 178.482 176.600 -0.018 0.000 1.014 180 E CA 1.095 57.487 56.400 -0.014 0.000 0.819 180 E CB -0.113 29.579 29.700 -0.013 0.000 0.735 180 E HN 0.318 nan 8.360 nan 0.000 0.469 181 A N -0.017 122.785 122.820 -0.031 0.000 1.897 181 A HA -0.098 4.251 4.320 0.050 0.000 0.215 181 A C 2.369 179.916 177.584 -0.061 0.000 1.181 181 A CA 0.960 52.970 52.037 -0.045 0.000 0.620 181 A CB -0.570 18.396 19.000 -0.057 0.000 0.821 181 A HN 0.207 nan 8.150 nan 0.000 0.443 182 V N 0.135 120.013 119.914 -0.059 0.000 2.332 182 V HA -0.317 3.832 4.120 0.050 0.000 0.248 182 V C 3.296 179.372 176.094 -0.031 0.000 1.055 182 V CA 2.784 65.043 62.300 -0.067 0.000 1.038 182 V CB -1.194 30.604 31.823 -0.041 0.000 0.651 182 V HN 0.776 nan 8.190 nan 0.000 0.450 183 R N 0.238 120.734 120.500 -0.007 0.000 2.096 183 R HA -0.171 4.199 4.340 0.050 0.000 0.229 183 R C 2.082 178.398 176.300 0.027 0.000 1.134 183 R CA 2.210 58.320 56.100 0.017 0.000 0.917 183 R CB -1.533 28.776 30.300 0.015 0.000 0.832 183 R HN 0.631 nan 8.270 nan 0.000 0.430 184 I N 1.067 121.645 120.570 0.014 0.000 2.462 184 I HA -0.314 3.885 4.170 0.050 0.000 0.259 184 I C 2.833 178.975 176.117 0.041 0.000 1.156 184 I CA 1.431 62.746 61.300 0.026 0.000 1.417 184 I CB -0.455 37.554 38.000 0.015 0.000 1.088 184 I HN 0.555 nan 8.210 nan 0.000 0.442 185 A N 0.952 123.775 122.820 0.005 0.000 1.861 185 A HA -0.057 4.293 4.320 0.050 0.000 0.212 185 A C 2.427 180.187 177.584 0.294 0.000 1.199 185 A CA 0.873 52.906 52.037 -0.006 0.000 0.613 185 A CB -0.342 18.434 19.000 -0.373 0.000 0.846 185 A HN 0.282 nan 8.150 nan 0.000 0.446 186 R N -0.511 120.126 120.500 0.228 0.000 2.148 186 R HA 0.145 4.515 4.340 0.050 0.000 0.223 186 R C 1.946 178.340 176.300 0.157 0.000 1.088 186 R CA 0.635 56.891 56.100 0.260 0.000 0.985 186 R CB -0.337 30.068 30.300 0.175 0.000 0.880 186 R HN 0.431 nan 8.270 nan 0.000 0.451 187 L N 0.521 121.811 121.223 0.113 0.000 2.191 187 L HA -0.153 4.217 4.340 0.050 0.000 0.212 187 L C 2.258 179.179 176.870 0.085 0.000 1.103 187 L CA 1.184 56.070 54.840 0.078 0.000 0.769 187 L CB -0.459 41.634 42.059 0.057 0.000 0.908 187 L HN 0.248 nan 8.230 nan 0.000 0.438 188 A N 0.426 123.324 122.820 0.130 0.000 1.845 188 A HA -0.248 4.102 4.320 0.050 0.000 0.215 188 A C 2.546 180.188 177.584 0.095 0.000 1.195 188 A CA 2.346 54.461 52.037 0.130 0.000 0.616 188 A CB -0.806 18.316 19.000 0.204 0.000 0.832 188 A HN 0.365 nan 8.150 nan 0.000 0.443 189 K N -0.407 120.058 120.400 0.109 0.000 2.362 189 K HA 0.300 4.650 4.320 0.050 0.000 0.200 189 K C 2.139 178.740 176.600 0.003 0.000 1.046 189 K CA 1.680 57.971 56.287 0.008 0.000 0.952 189 K CB -1.276 31.166 32.500 -0.097 0.000 0.753 189 K HN 0.904 nan 8.250 nan 0.000 0.466 190 A N 1.466 124.302 122.820 0.028 0.000 1.972 190 A HA -0.109 4.241 4.320 0.050 0.000 0.219 190 A C 2.601 180.187 177.584 0.004 0.000 1.169 190 A CA 2.277 54.323 52.037 0.015 0.000 0.635 190 A CB -0.656 18.359 19.000 0.025 0.000 0.810 190 A HN 0.861 nan 8.150 nan 0.000 0.446 191 S N -0.661 115.042 115.700 0.005 0.000 2.402 191 S HA 0.232 4.732 4.470 0.050 0.000 0.229 191 S C 1.469 176.061 174.600 -0.014 0.000 1.021 191 S CA 1.206 59.401 58.200 -0.008 0.000 0.974 191 S CB -1.024 62.168 63.200 -0.014 0.000 0.800 191 S HN 2.044 nan 8.310 nan 0.000 0.484 192 G N 0.915 109.707 108.800 -0.013 0.000 2.359 192 G HA2 -0.179 3.811 3.960 0.050 0.000 0.298 192 G HA3 -0.179 3.811 3.960 0.050 0.000 0.298 192 G C 0.188 175.077 174.900 -0.018 0.000 1.030 192 G CA 0.670 45.757 45.100 -0.021 0.000 1.149 192 G HN 0.676 nan 8.290 nan 0.000 0.512 193 L N -1.678 119.537 121.223 -0.012 0.000 3.076 193 L HA 0.282 4.652 4.340 0.050 0.000 0.271 193 L C 1.563 178.442 176.870 0.016 0.000 1.152 193 L CA 0.235 55.070 54.840 -0.007 0.000 0.996 193 L CB 0.002 42.044 42.059 -0.029 0.000 1.453 193 L HN 0.653 nan 8.230 nan 0.000 0.571 194 C N -2.295 117.018 119.300 0.022 0.000 2.595 194 C HA 0.860 5.349 4.460 0.050 0.000 0.338 194 C C -0.299 174.703 174.990 0.020 0.000 1.219 194 C CA -0.441 58.609 59.018 0.053 0.000 1.811 194 C CB 1.938 29.734 27.740 0.093 0.000 2.313 194 C HN 0.361 nan 8.230 nan 0.000 0.499 195 D N 0.785 121.211 120.400 0.043 0.000 3.784 195 D HA 0.356 5.026 4.640 0.050 0.000 0.261 195 D C -0.855 175.489 176.300 0.074 0.000 1.391 195 D CA 0.100 54.096 54.000 -0.006 0.000 0.797 195 D CB -0.128 40.658 40.800 -0.023 0.000 1.391 195 D HN 0.863 nan 8.370 nan 0.000 0.734 196 M N 1.387 121.083 119.600 0.161 0.000 2.394 196 M HA 0.233 4.743 4.480 0.050 0.000 0.267 196 M C -2.176 174.285 176.300 0.267 0.000 0.992 196 M CA -0.602 54.825 55.300 0.211 0.000 0.858 196 M CB 1.376 34.069 32.600 0.156 0.000 2.027 196 M HN 0.103 nan 8.290 nan 0.000 0.508 197 I N 3.477 124.217 120.570 0.284 0.000 2.603 197 I HA 0.524 4.724 4.170 0.050 0.000 0.300 197 I C -0.977 175.188 176.117 0.081 0.000 1.017 197 I CA -0.333 61.064 61.300 0.162 0.000 1.098 197 I CB 1.859 39.859 38.000 -0.000 0.000 1.279 197 I HN 0.575 nan 8.210 nan 0.000 0.437 198 K N 5.974 126.404 120.400 0.051 0.000 2.240 198 K HA 0.547 4.896 4.320 0.050 0.000 0.271 198 K C -1.471 175.139 176.600 0.017 0.000 1.018 198 K CA -0.636 55.672 56.287 0.036 0.000 0.874 198 K CB 1.147 33.668 32.500 0.035 0.000 1.098 198 K HN 0.477 nan 8.250 nan 0.000 0.458 199 V N 4.280 124.204 119.914 0.016 0.000 2.385 199 V HA 0.214 4.363 4.120 0.050 0.000 0.269 199 V C -0.071 176.044 176.094 0.035 0.000 1.043 199 V CA -0.224 62.073 62.300 -0.005 0.000 0.906 199 V CB 0.956 32.764 31.823 -0.026 0.000 0.995 199 V HN 0.782 nan 8.190 nan 0.000 0.467 200 E N 3.714 123.917 120.200 0.006 0.000 2.409 200 E HA 0.396 4.776 4.350 0.050 0.000 0.259 200 E C -1.605 174.953 176.600 -0.070 0.000 0.932 200 E CA -0.324 56.074 56.400 -0.003 0.000 0.809 200 E CB 2.095 31.831 29.700 0.060 0.000 1.341 200 E HN 0.502 nan 8.360 nan 0.000 0.405 201 V N 6.183 126.017 119.914 -0.132 0.000 2.239 201 V HA 0.299 4.449 4.120 0.050 0.000 0.267 201 V C 0.412 176.408 176.094 -0.164 0.000 1.056 201 V CA -0.518 61.709 62.300 -0.122 0.000 0.830 201 V CB 0.298 32.063 31.823 -0.097 0.000 1.090 201 V HN 0.677 nan 8.190 nan 0.000 0.459 202 I N 3.179 123.668 120.570 -0.136 0.000 2.668 202 I HA 0.232 4.432 4.170 0.050 0.000 0.285 202 I C 1.399 177.461 176.117 -0.092 0.000 1.168 202 I CA 1.058 62.283 61.300 -0.126 0.000 1.424 202 I CB 1.150 39.104 38.000 -0.077 0.000 1.377 202 I HN 0.648 nan 8.210 nan 0.000 0.560 203 G N 4.872 113.616 108.800 -0.092 0.000 2.695 203 G HA2 0.001 3.990 3.960 0.050 0.000 0.205 203 G HA3 0.001 3.990 3.960 0.050 0.000 0.205 203 G C -0.145 174.725 174.900 -0.050 0.000 1.068 203 G CA 0.077 45.137 45.100 -0.066 0.000 0.842 203 G HN 0.597 nan 8.290 nan 0.000 0.628 204 C N 2.924 122.193 119.300 -0.052 0.000 2.251 204 C HA 0.602 5.091 4.460 0.050 0.000 0.323 204 C C 2.281 177.255 174.990 -0.027 0.000 1.241 204 C CA 0.133 59.130 59.018 -0.035 0.000 1.601 204 C CB 0.057 27.778 27.740 -0.033 0.000 2.251 204 C HN 0.426 nan 8.230 nan 0.000 0.488 205 S N 4.501 120.189 115.700 -0.020 0.000 2.407 205 S HA -0.291 4.208 4.470 0.050 0.000 0.235 205 S C 1.889 176.483 174.600 -0.010 0.000 1.036 205 S CA 1.778 59.970 58.200 -0.014 0.000 1.013 205 S CB -0.381 62.812 63.200 -0.011 0.000 0.820 205 S HN 0.941 nan 8.310 nan 0.000 0.476 206 R N 1.240 121.735 120.500 -0.009 0.000 2.112 206 R HA 0.058 4.428 4.340 0.050 0.000 0.216 206 R C 2.237 178.536 176.300 -0.002 0.000 1.080 206 R CA 1.343 57.440 56.100 -0.005 0.000 0.996 206 R CB -0.123 30.174 30.300 -0.004 0.000 0.902 206 R HN 0.573 nan 8.270 nan 0.000 0.449 207 S N -0.391 115.306 115.700 -0.004 0.000 2.564 207 S HA 0.189 4.689 4.470 0.050 0.000 0.231 207 S C 0.844 175.448 174.600 0.005 0.000 1.067 207 S CA 0.175 58.377 58.200 0.003 0.000 0.908 207 S CB 0.268 63.471 63.200 0.004 0.000 0.809 207 S HN 0.362 nan 8.310 nan 0.000 0.491 208 L N 0.945 122.158 121.223 -0.016 0.000 3.981 208 L HA -0.087 4.283 4.340 0.050 0.000 0.403 208 L C -0.430 176.391 176.870 -0.082 0.000 1.192 208 L CA -0.217 54.605 54.840 -0.031 0.000 0.910 208 L CB -2.279 39.783 42.059 0.006 0.000 2.088 208 L HN 0.413 nan 8.230 nan 0.000 0.769 209 L N 2.118 123.280 121.223 -0.101 0.000 2.357 209 L HA 0.530 4.900 4.340 0.050 0.000 0.273 209 L C -1.382 175.317 176.870 -0.284 0.000 1.080 209 L CA -1.584 53.157 54.840 -0.165 0.000 0.803 209 L CB 1.565 43.588 42.059 -0.061 0.000 1.174 209 L HN -0.171 nan 8.230 nan 0.000 0.443 210 P HA -0.070 nan 4.420 nan 0.000 0.265 210 P C -0.999 176.188 177.300 -0.189 0.000 1.187 210 P CA -0.029 62.831 63.100 -0.400 0.000 0.766 210 P CB 0.610 32.060 31.700 -0.417 0.000 0.820 211 D N 4.652 124.961 120.400 -0.152 0.000 2.380 211 D HA 0.089 4.758 4.640 0.050 0.000 0.230 211 D C -1.242 175.015 176.300 -0.072 0.000 1.154 211 D CA -2.198 51.746 54.000 -0.094 0.000 0.859 211 D CB 0.946 41.697 40.800 -0.081 0.000 1.045 211 D HN 0.160 nan 8.370 nan 0.000 0.495 212 P HA -0.174 nan 4.420 nan 0.000 0.218 212 P C 1.569 178.848 177.300 -0.035 0.000 1.148 212 P CA 0.966 64.043 63.100 -0.039 0.000 0.822 212 P CB 0.124 31.806 31.700 -0.029 0.000 0.784 213 V N -1.382 118.511 119.914 -0.035 0.000 2.346 213 V HA -0.095 4.054 4.120 0.050 0.000 0.244 213 V C 2.297 178.371 176.094 -0.033 0.000 1.037 213 V CA 1.443 63.725 62.300 -0.030 0.000 1.029 213 V CB -1.361 30.446 31.823 -0.026 0.000 0.663 213 V HN -0.040 nan 8.190 nan 0.000 0.454 214 E N 1.082 121.258 120.200 -0.039 0.000 2.046 214 E HA -0.120 4.260 4.350 0.050 0.000 0.190 214 E C 2.367 178.939 176.600 -0.047 0.000 0.982 214 E CA 1.865 58.239 56.400 -0.042 0.000 0.800 214 E CB -0.943 28.730 29.700 -0.045 0.000 0.756 214 E HN 0.672 nan 8.360 nan 0.000 0.449 215 T N 2.720 117.242 114.554 -0.053 0.000 2.699 215 T HA -0.183 4.197 4.350 0.050 0.000 0.268 215 T C 2.084 176.761 174.700 -0.038 0.000 1.036 215 T CA 1.148 63.218 62.100 -0.050 0.000 1.147 215 T CB -0.358 68.476 68.868 -0.056 0.000 0.862 215 T HN 0.059 nan 8.240 nan 0.000 0.446 216 L N 0.364 121.567 121.223 -0.033 0.000 1.988 216 L HA -0.061 4.309 4.340 0.050 0.000 0.207 216 L C 2.769 179.621 176.870 -0.030 0.000 1.071 216 L CA 1.513 56.336 54.840 -0.028 0.000 0.744 216 L CB -0.253 41.791 42.059 -0.024 0.000 0.893 216 L HN 0.021 nan 8.230 nan 0.000 0.433 217 K N -0.105 120.278 120.400 -0.029 0.000 2.020 217 K HA -0.240 4.110 4.320 0.050 0.000 0.212 217 K C 1.992 178.573 176.600 -0.033 0.000 1.050 217 K CA 1.815 58.086 56.287 -0.027 0.000 0.929 217 K CB -0.489 31.995 32.500 -0.025 0.000 0.714 217 K HN 0.464 nan 8.250 nan 0.000 0.443 218 A N 0.365 123.159 122.820 -0.042 0.000 1.978 218 A HA -0.138 4.212 4.320 0.050 0.000 0.220 218 A C 2.353 179.897 177.584 -0.067 0.000 1.170 218 A CA 2.094 54.096 52.037 -0.058 0.000 0.636 218 A CB -0.529 18.430 19.000 -0.068 0.000 0.810 218 A HN 0.305 nan 8.150 nan 0.000 0.448 219 S N -1.010 114.657 115.700 -0.054 0.000 2.402 219 S HA -0.139 4.360 4.470 0.050 0.000 0.229 219 S C 2.000 176.577 174.600 -0.037 0.000 1.021 219 S CA 1.221 59.390 58.200 -0.052 0.000 0.974 219 S CB -0.215 62.961 63.200 -0.040 0.000 0.800 219 S HN 0.772 nan 8.310 nan 0.000 0.484 220 E N 1.014 121.197 120.200 -0.028 0.000 2.028 220 E HA -0.193 4.187 4.350 0.050 0.000 0.191 220 E C 1.749 178.349 176.600 0.000 0.000 0.988 220 E CA 1.149 57.541 56.400 -0.013 0.000 0.799 220 E CB -0.208 29.485 29.700 -0.012 0.000 0.755 220 E HN 0.515 nan 8.360 nan 0.000 0.447 221 Q N -0.025 119.771 119.800 -0.007 0.000 2.435 221 Q HA 0.061 4.430 4.340 0.050 0.000 0.207 221 Q C 2.178 178.189 176.000 0.019 0.000 0.956 221 Q CA 0.283 56.091 55.803 0.008 0.000 0.917 221 Q CB 0.266 29.004 28.738 0.000 0.000 0.997 221 Q HN 0.365 nan 8.270 nan 0.000 0.497 222 L N -0.369 120.838 121.223 -0.026 0.000 2.209 222 L HA -0.075 4.295 4.340 0.050 0.000 0.207 222 L C 1.865 178.827 176.870 0.153 0.000 1.094 222 L CA 0.567 55.374 54.840 -0.054 0.000 0.790 222 L CB -0.029 41.825 42.059 -0.342 0.000 0.932 222 L HN 0.268 nan 8.230 nan 0.000 0.447 223 L N -0.395 120.886 121.223 0.096 0.000 2.362 223 L HA -0.168 4.201 4.340 0.050 0.000 0.219 223 L C 2.256 179.207 176.870 0.135 0.000 1.134 223 L CA 0.782 55.704 54.840 0.137 0.000 0.807 223 L CB -0.057 42.038 42.059 0.061 0.000 0.927 223 L HN 0.257 nan 8.230 nan 0.000 0.447 224 E N 0.292 120.559 120.200 0.111 0.000 2.006 224 E HA -0.168 4.212 4.350 0.050 0.000 0.192 224 E C 0.738 177.405 176.600 0.112 0.000 0.993 224 E CA 0.828 57.283 56.400 0.092 0.000 0.808 224 E CB 0.028 29.769 29.700 0.068 0.000 0.764 224 E HN 0.379 nan 8.360 nan 0.000 0.449 225 E N 1.074 121.362 120.200 0.147 0.000 1.800 225 E HA 0.017 4.397 4.350 0.050 0.000 0.262 225 E C 0.162 176.854 176.600 0.153 0.000 1.219 225 E CA 0.371 56.856 56.400 0.143 0.000 1.051 225 E CB -0.395 29.409 29.700 0.174 0.000 1.074 225 E HN 0.362 nan 8.360 nan 0.000 0.433 226 G N 3.651 112.505 108.800 0.090 0.000 2.258 226 G HA2 -0.295 3.695 3.960 0.050 0.000 0.277 226 G HA3 -0.295 3.695 3.960 0.050 0.000 0.277 226 G C -0.332 174.594 174.900 0.044 0.000 0.764 226 G CA 0.204 45.341 45.100 0.061 0.000 0.931 226 G HN 0.508 nan 8.290 nan 0.000 0.465 227 F N -0.576 119.417 119.950 0.072 0.000 2.371 227 F HA 0.462 5.019 4.527 0.050 0.000 0.329 227 F C 0.995 176.869 175.800 0.122 0.000 1.107 227 F CA -1.001 57.046 58.000 0.078 0.000 1.137 227 F CB 0.918 39.962 39.000 0.074 0.000 1.214 227 F HN -0.017 nan 8.300 nan 0.000 0.536 228 I N 4.502 125.288 120.570 0.361 0.000 2.312 228 I HA 0.196 4.396 4.170 0.050 0.000 0.291 228 I C -0.522 175.811 176.117 0.360 0.000 1.031 228 I CA -0.340 61.141 61.300 0.301 0.000 1.293 228 I CB 0.691 38.768 38.000 0.128 0.000 1.403 228 I HN 0.088 nan 8.210 nan 0.000 0.484 229 V N 8.147 128.285 119.914 0.373 0.000 2.417 229 V HA 0.468 4.618 4.120 0.050 0.000 0.291 229 V C -0.007 176.178 176.094 0.151 0.000 1.024 229 V CA -0.600 61.812 62.300 0.187 0.000 0.861 229 V CB 2.006 33.881 31.823 0.086 0.000 0.985 229 V HN 0.489 nan 8.190 nan 0.000 0.436 230 L N 5.499 126.780 121.223 0.095 0.000 2.471 230 L HA 0.610 4.980 4.340 0.050 0.000 0.263 230 L C -2.717 174.178 176.870 0.042 0.000 0.985 230 L CA -1.750 53.127 54.840 0.062 0.000 0.868 230 L CB 1.830 43.925 42.059 0.060 0.000 1.203 230 L HN 0.347 nan 8.230 nan 0.000 0.429 231 P HA 0.011 nan 4.420 nan 0.000 0.274 231 P C -1.405 175.962 177.300 0.112 0.000 1.237 231 P CA -0.089 63.043 63.100 0.054 0.000 0.793 231 P CB 0.899 32.618 31.700 0.032 0.000 0.977 232 Y N 1.316 121.602 120.300 -0.024 0.000 2.383 232 Y HA 0.444 5.020 4.550 0.044 0.000 0.344 232 Y C -0.007 175.881 175.900 -0.021 0.000 0.986 232 Y CA -0.350 57.737 58.100 -0.022 0.000 1.175 232 Y CB 0.288 38.735 38.460 -0.023 0.000 1.152 232 Y HN 0.311 nan 8.280 nan 0.000 0.511 233 T N 2.606 117.437 114.554 0.461 0.000 2.678 233 T HA 0.460 4.840 4.350 0.050 0.000 0.260 233 T C 0.794 175.663 174.700 0.281 0.000 0.932 233 T CA 0.287 62.537 62.100 0.249 0.000 1.043 233 T CB 0.864 69.795 68.868 0.105 0.000 1.413 233 T HN 0.647 nan 8.240 nan 0.000 0.568 234 S N 0.474 116.256 115.700 0.138 0.000 2.460 234 S HA 0.273 4.772 4.470 0.050 0.000 0.185 234 S C 0.180 174.832 174.600 0.087 0.000 0.908 234 S CA 1.288 59.559 58.200 0.118 0.000 0.894 234 S CB -0.178 63.058 63.200 0.060 0.000 0.855 234 S HN 0.881 nan 8.310 nan 0.000 0.574 235 D N -1.532 118.903 120.400 0.059 0.000 4.398 235 D HA -0.012 4.658 4.640 0.050 0.000 0.135 235 D C -0.884 175.444 176.300 0.047 0.000 0.416 235 D CA -0.191 53.840 54.000 0.052 0.000 0.595 235 D CB -1.889 38.943 40.800 0.052 0.000 1.645 235 D HN 0.356 nan 8.370 nan 0.000 0.054 236 D N 1.944 122.363 120.400 0.032 0.000 2.356 236 D HA 0.031 4.701 4.640 0.050 0.000 0.272 236 D C 1.767 178.073 176.300 0.010 0.000 1.337 236 D CA 0.186 54.194 54.000 0.013 0.000 0.970 236 D CB 1.259 42.061 40.800 0.004 0.000 1.092 236 D HN -0.010 nan 8.370 nan 0.000 0.516 237 V N 4.515 124.433 119.914 0.006 0.000 2.257 237 V HA -0.373 3.776 4.120 0.050 0.000 0.257 237 V C 2.481 178.562 176.094 -0.020 0.000 1.077 237 V CA 1.912 64.209 62.300 -0.004 0.000 1.063 237 V CB -0.447 31.320 31.823 -0.094 0.000 0.664 237 V HN 0.543 nan 8.190 nan 0.000 0.450 238 V N -0.979 118.911 119.914 -0.040 0.000 2.307 238 V HA -0.233 3.917 4.120 0.050 0.000 0.245 238 V C 2.289 178.373 176.094 -0.017 0.000 1.045 238 V CA 2.013 64.293 62.300 -0.033 0.000 1.024 238 V CB -0.689 31.109 31.823 -0.041 0.000 0.651 238 V HN 0.509 nan 8.190 nan 0.000 0.449 239 L N 0.678 121.894 121.223 -0.011 0.000 2.129 239 L HA -0.176 4.194 4.340 0.050 0.000 0.212 239 L C 2.414 179.285 176.870 0.002 0.000 1.087 239 L CA 2.101 56.938 54.840 -0.004 0.000 0.757 239 L CB -0.865 41.194 42.059 0.000 0.000 0.896 239 L HN 0.264 nan 8.230 nan 0.000 0.434 240 A N -0.474 122.351 122.820 0.008 0.000 1.834 240 A HA -0.301 4.048 4.320 0.050 0.000 0.216 240 A C 2.445 180.030 177.584 0.002 0.000 1.203 240 A CA 2.058 54.101 52.037 0.010 0.000 0.621 240 A CB -0.773 18.238 19.000 0.018 0.000 0.841 240 A HN 0.439 nan 8.150 nan 0.000 0.446 241 R N -0.513 119.986 120.500 -0.001 0.000 2.143 241 R HA -0.209 4.161 4.340 0.050 0.000 0.239 241 R C 2.364 178.658 176.300 -0.010 0.000 1.126 241 R CA 2.213 58.309 56.100 -0.005 0.000 0.927 241 R CB -0.268 30.026 30.300 -0.009 0.000 0.860 241 R HN 0.438 nan 8.270 nan 0.000 0.433 242 K N 0.370 120.762 120.400 -0.012 0.000 2.052 242 K HA -0.239 4.111 4.320 0.050 0.000 0.215 242 K C 2.180 178.770 176.600 -0.017 0.000 1.053 242 K CA 1.826 58.104 56.287 -0.015 0.000 0.934 242 K CB -0.600 31.891 32.500 -0.015 0.000 0.717 242 K HN 0.294 nan 8.250 nan 0.000 0.450 243 L N 0.917 122.131 121.223 -0.016 0.000 2.013 243 L HA -0.251 4.119 4.340 0.050 0.000 0.212 243 L C 2.727 179.578 176.870 -0.032 0.000 1.073 243 L CA 1.897 56.724 54.840 -0.021 0.000 0.753 243 L CB -0.524 41.528 42.059 -0.013 0.000 0.890 243 L HN 0.401 nan 8.230 nan 0.000 0.432 244 E N 0.039 120.223 120.200 -0.027 0.000 2.152 244 E HA -0.263 4.116 4.350 0.050 0.000 0.192 244 E C 1.853 178.433 176.600 -0.034 0.000 0.983 244 E CA 1.091 57.471 56.400 -0.034 0.000 0.818 244 E CB -0.228 29.461 29.700 -0.018 0.000 0.758 244 E HN 0.454 nan 8.360 nan 0.000 0.467 245 E N 0.332 120.519 120.200 -0.023 0.000 2.463 245 E HA -0.085 4.294 4.350 0.050 0.000 0.201 245 E C 0.271 176.858 176.600 -0.022 0.000 1.045 245 E CA 0.592 56.981 56.400 -0.018 0.000 0.872 245 E CB -0.043 29.649 29.700 -0.014 0.000 0.797 245 E HN 0.439 nan 8.360 nan 0.000 0.538 246 L N -3.373 117.831 121.223 -0.032 0.000 2.892 246 L HA 0.581 4.951 4.340 0.050 0.000 0.251 246 L C 0.631 177.465 176.870 -0.060 0.000 1.339 246 L CA -0.338 54.482 54.840 -0.034 0.000 0.900 246 L CB 0.703 42.746 42.059 -0.026 0.000 1.246 246 L HN -0.063 nan 8.230 nan 0.000 0.524 247 G N -0.118 108.639 108.800 -0.072 0.000 2.203 247 G HA2 -0.236 3.754 3.960 0.050 0.000 0.263 247 G HA3 -0.236 3.754 3.960 0.050 0.000 0.263 247 G C 0.120 174.816 174.900 -0.340 0.000 1.012 247 G CA 0.290 45.313 45.100 -0.128 0.000 0.749 247 G HN 0.401 nan 8.290 nan 0.000 0.512 248 V N 2.049 121.802 119.914 -0.267 0.000 2.461 248 V HA 0.287 4.437 4.120 0.050 0.000 0.275 248 V C 1.273 177.202 176.094 -0.274 0.000 1.047 248 V CA -0.457 61.644 62.300 -0.331 0.000 0.955 248 V CB 0.925 32.667 31.823 -0.136 0.000 0.988 248 V HN 0.492 nan 8.190 nan 0.000 0.471 249 H N 4.287 123.384 119.070 0.046 0.000 2.567 249 H HA 0.629 5.214 4.556 0.050 0.000 0.294 249 H C 0.375 175.732 175.328 0.048 0.000 1.050 249 H CA 0.585 56.662 56.048 0.049 0.000 1.168 249 H CB 0.358 30.157 29.762 0.061 0.000 1.422 249 H HN 0.645 nan 8.280 nan 0.000 0.562 250 A N 1.099 123.975 122.820 0.094 0.000 2.449 250 A HA 0.286 4.636 4.320 0.050 0.000 0.304 250 A C -1.674 175.928 177.584 0.031 0.000 1.004 250 A CA -0.781 51.296 52.037 0.066 0.000 0.871 250 A CB 0.068 19.118 19.000 0.083 0.000 1.092 250 A HN 0.184 nan 8.150 nan 0.000 0.364 251 I N 2.725 123.303 120.570 0.014 0.000 2.354 251 I HA 0.679 4.878 4.170 0.050 0.000 0.292 251 I C 0.069 176.184 176.117 -0.004 0.000 0.989 251 I CA -0.678 60.626 61.300 0.007 0.000 1.188 251 I CB 1.141 39.144 38.000 0.005 0.000 1.342 251 I HN 0.632 nan 8.210 nan 0.000 0.457 252 M N 10.220 129.820 119.600 -0.000 0.000 2.808 252 M HA 0.355 4.864 4.480 0.050 0.000 0.225 252 M C -2.521 173.751 176.300 -0.047 0.000 1.103 252 M CA -1.675 53.603 55.300 -0.036 0.000 0.982 252 M CB 0.615 33.189 32.600 -0.044 0.000 1.314 252 M HN 0.255 nan 8.290 nan 0.000 0.505 253 P HA 0.205 nan 4.420 nan 0.000 0.275 253 P C 0.002 177.240 177.300 -0.103 0.000 1.228 253 P CA 0.005 63.093 63.100 -0.019 0.000 0.786 253 P CB 1.070 32.766 31.700 -0.007 0.000 0.927 254 G N 1.077 109.839 108.800 -0.063 0.000 2.347 254 G HA2 0.409 4.398 3.960 0.050 0.000 0.314 254 G HA3 0.409 4.398 3.960 0.050 0.000 0.314 254 G C 1.072 175.951 174.900 -0.034 0.000 1.126 254 G CA -0.212 44.806 45.100 -0.136 0.000 0.929 254 G HN 0.498 nan 8.290 nan 0.000 0.441 255 A N 2.721 125.505 122.820 -0.061 0.000 1.877 255 A HA 0.181 4.530 4.320 0.050 0.000 0.216 255 A C 1.698 179.287 177.584 0.008 0.000 1.186 255 A CA 1.684 53.706 52.037 -0.025 0.000 0.620 255 A CB -0.203 18.776 19.000 -0.034 0.000 0.822 255 A HN 0.664 nan 8.150 nan 0.000 0.443 256 S N -1.437 114.269 115.700 0.009 0.000 2.810 256 S HA 0.609 5.108 4.470 0.050 0.000 0.315 256 S C -2.900 171.733 174.600 0.056 0.000 1.138 256 S CA -1.429 56.789 58.200 0.030 0.000 0.889 256 S CB 0.947 64.160 63.200 0.022 0.000 1.236 256 S HN 0.060 nan 8.310 nan 0.000 0.548 257 P HA 0.196 nan 4.420 nan 0.000 0.270 257 P C 0.645 177.987 177.300 0.070 0.000 1.221 257 P CA -0.083 63.065 63.100 0.081 0.000 0.788 257 P CB 0.354 32.084 31.700 0.050 0.000 0.904 258 I N 0.785 121.411 120.570 0.094 0.000 2.086 258 I HA -0.177 4.023 4.170 0.050 0.000 0.233 258 I C 2.332 178.466 176.117 0.029 0.000 1.060 258 I CA 2.146 63.492 61.300 0.076 0.000 1.326 258 I CB -1.023 37.048 38.000 0.118 0.000 1.067 258 I HN 0.501 nan 8.210 nan 0.000 0.398 259 G N 0.089 108.902 108.800 0.023 0.000 2.535 259 G HA2 -0.122 3.868 3.960 0.050 0.000 0.218 259 G HA3 -0.122 3.868 3.960 0.050 0.000 0.218 259 G C 0.365 175.263 174.900 -0.003 0.000 1.122 259 G CA 0.701 45.804 45.100 0.005 0.000 0.769 259 G HN 0.483 nan 8.290 nan 0.000 0.549 260 S N -0.755 114.946 115.700 0.002 0.000 2.605 260 S HA 0.570 5.070 4.470 0.050 0.000 0.308 260 S C -0.027 174.572 174.600 -0.000 0.000 1.113 260 S CA -0.348 57.852 58.200 -0.000 0.000 1.049 260 S CB 1.975 65.178 63.200 0.005 0.000 1.001 260 S HN 0.295 nan 8.310 nan 0.000 0.480 261 G N 1.867 110.664 108.800 -0.006 0.000 2.915 261 G HA2 0.328 4.317 3.960 0.050 0.000 0.298 261 G HA3 0.328 4.317 3.960 0.050 0.000 0.298 261 G C 0.401 175.301 174.900 0.001 0.000 0.837 261 G CA -0.521 44.575 45.100 -0.007 0.000 1.752 261 G HN 0.768 nan 8.290 nan 0.000 0.526 262 Q N 1.128 120.932 119.800 0.007 0.000 2.217 262 Q HA 0.233 4.603 4.340 0.050 0.000 0.217 262 Q C 1.445 177.459 176.000 0.024 0.000 0.844 262 Q CA 0.231 56.042 55.803 0.014 0.000 0.957 262 Q CB 1.417 30.165 28.738 0.016 0.000 1.127 262 Q HN 0.782 nan 8.270 nan 0.000 0.503 263 G N 2.315 111.129 108.800 0.024 0.000 2.645 263 G HA2 -0.292 3.698 3.960 0.050 0.000 0.239 263 G HA3 -0.292 3.698 3.960 0.050 0.000 0.239 263 G C -0.096 174.836 174.900 0.054 0.000 1.331 263 G CA -0.529 44.597 45.100 0.044 0.000 0.890 263 G HN 0.291 nan 8.290 nan 0.000 0.572 264 I N 1.874 122.503 120.570 0.098 0.000 2.460 264 I HA 0.099 4.298 4.170 0.050 0.000 0.297 264 I C 1.783 177.959 176.117 0.098 0.000 1.139 264 I CA -0.062 61.288 61.300 0.083 0.000 1.340 264 I CB 0.032 38.079 38.000 0.079 0.000 1.444 264 I HN 0.384 nan 8.210 nan 0.000 0.557 265 L N 4.561 125.820 121.223 0.060 0.000 2.376 265 L HA -0.011 4.359 4.340 0.050 0.000 0.219 265 L C 0.741 177.646 176.870 0.059 0.000 1.133 265 L CA 0.801 55.675 54.840 0.056 0.000 0.816 265 L CB -0.343 41.741 42.059 0.041 0.000 0.933 265 L HN 0.660 nan 8.230 nan 0.000 0.449 266 N N -0.924 117.810 118.700 0.056 0.000 2.629 266 N HA 0.202 4.971 4.740 0.050 0.000 0.277 266 N C -2.415 173.113 175.510 0.030 0.000 1.188 266 N CA -1.271 51.811 53.050 0.054 0.000 0.835 266 N CB 1.809 40.328 38.487 0.054 0.000 1.420 266 N HN -0.276 nan 8.380 nan 0.000 0.542 267 P HA -0.005 nan 4.420 nan 0.000 0.206 267 P C 1.573 178.844 177.300 -0.049 0.000 1.085 267 P CA 0.005 63.075 63.100 -0.050 0.000 0.746 267 P CB 0.316 32.021 31.700 0.009 0.000 0.586 268 L N -0.652 120.521 121.223 -0.084 0.000 2.646 268 L HA -0.433 3.937 4.340 0.050 0.000 0.231 268 L C 1.939 178.775 176.870 -0.058 0.000 1.882 268 L CA 2.863 57.597 54.840 -0.177 0.000 0.753 268 L CB -1.917 40.117 42.059 -0.042 0.000 1.432 268 L HN 0.070 nan 8.230 nan 0.000 0.393 269 N N -1.598 117.224 118.700 0.204 0.000 2.089 269 N HA -0.250 4.520 4.740 0.050 0.000 0.198 269 N C 1.450 177.081 175.510 0.203 0.000 1.017 269 N CA 2.197 55.429 53.050 0.303 0.000 0.880 269 N CB -0.384 38.196 38.487 0.155 0.000 1.042 269 N HN 0.614 nan 8.380 nan 0.000 0.446 270 L N -0.678 120.582 121.223 0.062 0.000 2.249 270 L HA 0.221 4.590 4.340 0.050 0.000 0.207 270 L C 1.962 178.811 176.870 -0.035 0.000 1.090 270 L CA 1.409 56.254 54.840 0.008 0.000 0.802 270 L CB -1.049 40.984 42.059 -0.044 0.000 0.947 270 L HN 0.099 nan 8.230 nan 0.000 0.453 271 S N -0.830 114.805 115.700 -0.107 0.000 2.419 271 S HA -0.159 4.341 4.470 0.050 0.000 0.233 271 S C 1.810 176.318 174.600 -0.154 0.000 1.016 271 S CA 1.228 59.323 58.200 -0.175 0.000 0.974 271 S CB -0.625 62.416 63.200 -0.266 0.000 0.786 271 S HN 0.494 nan 8.310 nan 0.000 0.492 272 F N 1.427 121.367 119.950 -0.017 0.000 2.074 272 F HA 0.178 4.726 4.527 0.036 0.000 0.293 272 F C 2.171 177.964 175.800 -0.012 0.000 1.116 272 F CA 0.673 58.668 58.000 -0.008 0.000 1.212 272 F CB -0.916 38.082 39.000 -0.004 0.000 0.998 272 F HN 0.151 nan 8.300 nan 0.000 0.471 273 I N 0.064 120.753 120.570 0.198 0.000 2.103 273 I HA -0.412 3.788 4.170 0.050 0.000 0.241 273 I C 2.335 178.483 176.117 0.052 0.000 1.036 273 I CA 1.196 62.551 61.300 0.091 0.000 1.300 273 I CB -0.559 37.471 38.000 0.050 0.000 1.010 273 I HN 0.069 nan 8.210 nan 0.000 0.406 274 I N 0.345 120.927 120.570 0.020 0.000 2.091 274 I HA -0.322 3.878 4.170 0.050 0.000 0.239 274 I C 2.546 178.678 176.117 0.025 0.000 1.061 274 I CA 1.833 63.129 61.300 -0.007 0.000 1.317 274 I CB -1.522 36.449 38.000 -0.047 0.000 1.031 274 I HN 0.287 nan 8.210 nan 0.000 0.401 275 E N 0.445 120.676 120.200 0.052 0.000 2.153 275 E HA -0.236 4.144 4.350 0.050 0.000 0.194 275 E C 2.186 178.828 176.600 0.071 0.000 0.988 275 E CA 1.316 57.758 56.400 0.069 0.000 0.811 275 E CB -0.125 29.631 29.700 0.094 0.000 0.746 275 E HN 0.736 nan 8.360 nan 0.000 0.466 276 Q N -0.921 118.925 119.800 0.077 0.000 2.402 276 Q HA 0.278 4.648 4.340 0.050 0.000 0.206 276 Q C 0.434 176.457 176.000 0.038 0.000 0.919 276 Q CA 0.423 56.262 55.803 0.059 0.000 0.923 276 Q CB 0.454 29.229 28.738 0.061 0.000 1.048 276 Q HN 0.086 nan 8.270 nan 0.000 0.515 277 A N 1.414 124.253 122.820 0.033 0.000 2.279 277 A HA 0.373 4.723 4.320 0.050 0.000 0.303 277 A C 0.320 177.917 177.584 0.022 0.000 1.108 277 A CA -0.674 51.377 52.037 0.022 0.000 0.830 277 A CB 0.820 19.829 19.000 0.016 0.000 1.106 277 A HN 0.321 nan 8.150 nan 0.000 0.493 278 K N 0.855 121.268 120.400 0.021 0.000 2.399 278 K HA 0.210 4.559 4.320 0.050 0.000 0.196 278 K C 0.539 177.156 176.600 0.029 0.000 1.103 278 K CA 0.600 56.902 56.287 0.025 0.000 0.986 278 K CB -0.445 32.069 32.500 0.024 0.000 0.952 278 K HN 0.562 nan 8.250 nan 0.000 0.541 279 V N 0.283 120.215 119.914 0.029 0.000 3.513 279 V HA 0.413 4.563 4.120 0.050 0.000 0.297 279 V C -2.688 173.426 176.094 0.032 0.000 1.058 279 V CA -2.337 59.988 62.300 0.042 0.000 1.003 279 V CB 0.181 32.033 31.823 0.050 0.000 1.236 279 V HN -0.103 nan 8.190 nan 0.000 0.436 280 P HA 0.477 nan 4.420 nan 0.000 0.277 280 P C -1.063 176.240 177.300 0.006 0.000 1.240 280 P CA -0.310 62.804 63.100 0.022 0.000 0.798 280 P CB 0.963 32.688 31.700 0.042 0.000 0.979 281 V N 3.045 122.948 119.914 -0.019 0.000 2.448 281 V HA 0.454 4.604 4.120 0.050 0.000 0.295 281 V C 0.002 176.065 176.094 -0.051 0.000 1.025 281 V CA -0.401 61.879 62.300 -0.034 0.000 0.859 281 V CB 1.235 33.031 31.823 -0.045 0.000 0.988 281 V HN 0.327 nan 8.190 nan 0.000 0.431 282 I N 4.374 124.912 120.570 -0.054 0.000 2.439 282 I HA 0.373 4.572 4.170 0.050 0.000 0.285 282 I C -0.140 175.921 176.117 -0.094 0.000 1.021 282 I CA -0.512 60.744 61.300 -0.073 0.000 1.091 282 I CB 2.052 40.010 38.000 -0.071 0.000 1.242 282 I HN 0.318 nan 8.210 nan 0.000 0.439 283 V N 5.975 125.827 119.914 -0.103 0.000 2.521 283 V HA 0.162 4.312 4.120 0.050 0.000 0.286 283 V C 0.025 176.030 176.094 -0.148 0.000 1.034 283 V CA 0.120 62.347 62.300 -0.122 0.000 1.045 283 V CB 0.322 32.080 31.823 -0.108 0.000 0.974 283 V HN 0.932 nan 8.190 nan 0.000 0.480 284 D N 3.255 123.525 120.400 -0.218 0.000 2.758 284 D HA 0.766 5.436 4.640 0.050 0.000 0.262 284 D C -0.114 175.996 176.300 -0.317 0.000 1.113 284 D CA -0.313 53.532 54.000 -0.259 0.000 1.114 284 D CB 1.130 41.755 40.800 -0.293 0.000 1.363 284 D HN 1.071 nan 8.370 nan 0.000 0.617 285 A N -1.368 121.260 122.820 -0.319 0.000 1.574 285 A HA 0.384 4.734 4.320 0.050 0.000 0.304 285 A C 1.163 178.687 177.584 -0.100 0.000 0.927 285 A CA 1.049 52.958 52.037 -0.214 0.000 0.514 285 A CB -2.030 16.791 19.000 -0.298 0.000 1.812 285 A HN 2.246 nan 8.150 nan 0.000 0.245 286 G N 1.177 109.945 108.800 -0.054 0.000 2.147 286 G HA2 -0.150 3.840 3.960 0.050 0.000 0.244 286 G HA3 -0.150 3.840 3.960 0.050 0.000 0.244 286 G C 0.234 175.119 174.900 -0.024 0.000 1.005 286 G CA 0.170 45.255 45.100 -0.026 0.000 0.713 286 G HN 1.750 nan 8.290 nan 0.000 0.515 287 I N 0.365 120.913 120.570 -0.036 0.000 2.696 287 I HA 0.340 4.540 4.170 0.050 0.000 0.284 287 I C 1.632 177.737 176.117 -0.020 0.000 1.129 287 I CA 1.363 62.649 61.300 -0.023 0.000 1.410 287 I CB 1.138 39.119 38.000 -0.032 0.000 1.399 287 I HN 0.146 nan 8.210 nan 0.000 0.579 288 G N 4.182 112.976 108.800 -0.009 0.000 2.780 288 G HA2 0.194 4.184 3.960 0.050 0.000 0.198 288 G HA3 0.194 4.184 3.960 0.050 0.000 0.198 288 G C 0.101 174.994 174.900 -0.012 0.000 1.067 288 G CA 0.199 45.291 45.100 -0.012 0.000 0.765 288 G HN 0.630 nan 8.290 nan 0.000 0.581 289 S N -0.746 114.951 115.700 -0.005 0.000 2.656 289 S HA 0.514 5.014 4.470 0.050 0.000 0.273 289 S C -2.622 171.981 174.600 0.004 0.000 1.168 289 S CA -1.007 57.191 58.200 -0.003 0.000 0.817 289 S CB 1.769 64.966 63.200 -0.003 0.000 1.146 289 S HN -0.150 nan 8.310 nan 0.000 0.475 290 P HA -0.229 nan 4.420 nan 0.000 0.216 290 P C 1.586 178.899 177.300 0.023 0.000 1.157 290 P CA 1.701 64.808 63.100 0.012 0.000 0.880 290 P CB -0.049 31.658 31.700 0.011 0.000 0.791 291 K N -0.209 120.201 120.400 0.016 0.000 2.127 291 K HA -0.287 4.062 4.320 0.050 0.000 0.212 291 K C 1.200 177.828 176.600 0.048 0.000 1.050 291 K CA 2.480 58.776 56.287 0.014 0.000 0.929 291 K CB -0.690 31.806 32.500 -0.007 0.000 0.715 291 K HN 0.061 nan 8.250 nan 0.000 0.457 292 D N -0.060 120.371 120.400 0.052 0.000 2.149 292 D HA 0.034 4.704 4.640 0.050 0.000 0.206 292 D C 1.938 178.286 176.300 0.080 0.000 0.967 292 D CA 1.352 55.404 54.000 0.086 0.000 0.848 292 D CB -0.355 40.474 40.800 0.049 0.000 0.998 292 D HN 0.382 nan 8.370 nan 0.000 0.474 293 A N 1.275 124.118 122.820 0.039 0.000 1.873 293 A HA -0.172 4.177 4.320 0.050 0.000 0.218 293 A C 2.283 179.887 177.584 0.033 0.000 1.193 293 A CA 2.719 54.767 52.037 0.018 0.000 0.629 293 A CB -0.966 18.038 19.000 0.006 0.000 0.826 293 A HN 0.245 nan 8.150 nan 0.000 0.447 294 A N -2.287 120.567 122.820 0.057 0.000 2.015 294 A HA -0.040 4.309 4.320 0.050 0.000 0.219 294 A C 2.102 179.765 177.584 0.132 0.000 1.163 294 A CA 1.585 53.665 52.037 0.072 0.000 0.646 294 A CB -0.660 18.378 19.000 0.064 0.000 0.806 294 A HN 0.683 nan 8.150 nan 0.000 0.448 295 Y N 0.793 121.088 120.300 -0.009 0.000 2.242 295 Y HA -0.043 4.518 4.550 0.019 0.000 0.291 295 Y C 2.599 178.490 175.900 -0.016 0.000 1.137 295 Y CA 0.572 58.667 58.100 -0.008 0.000 1.181 295 Y CB -0.882 37.573 38.460 -0.009 0.000 0.989 295 Y HN 0.326 nan 8.280 nan 0.000 0.527 296 A N 0.545 123.319 122.820 -0.077 0.000 1.851 296 A HA -0.244 4.106 4.320 0.050 0.000 0.216 296 A C 2.251 179.738 177.584 -0.160 0.000 1.195 296 A CA 2.501 54.431 52.037 -0.179 0.000 0.622 296 A CB -0.795 18.140 19.000 -0.109 0.000 0.831 296 A HN 0.417 nan 8.150 nan 0.000 0.444 297 M N -0.603 118.944 119.600 -0.088 0.000 2.108 297 M HA -0.178 4.332 4.480 0.050 0.000 0.261 297 M C 1.820 178.061 176.300 -0.099 0.000 1.066 297 M CA 1.683 56.922 55.300 -0.102 0.000 1.107 297 M CB -1.751 30.820 32.600 -0.048 0.000 1.356 297 M HN 0.536 nan 8.290 nan 0.000 0.406 298 E N 0.571 120.776 120.200 0.008 0.000 2.209 298 E HA -0.160 4.219 4.350 0.050 0.000 0.196 298 E C 1.773 178.436 176.600 0.106 0.000 0.993 298 E CA 0.939 57.408 56.400 0.115 0.000 0.819 298 E CB -0.253 29.553 29.700 0.177 0.000 0.745 298 E HN 0.506 nan 8.360 nan 0.000 0.477 299 L N -1.563 119.617 121.223 -0.071 0.000 2.591 299 L HA 0.268 4.638 4.340 0.050 0.000 0.228 299 L C 1.316 178.119 176.870 -0.112 0.000 1.133 299 L CA 0.397 55.194 54.840 -0.071 0.000 0.880 299 L CB 0.485 42.423 42.059 -0.202 0.000 1.033 299 L HN 0.178 nan 8.230 nan 0.000 0.450 300 G N -0.526 108.082 108.800 -0.319 0.000 2.164 300 G HA2 -0.091 3.899 3.960 0.050 0.000 0.154 300 G HA3 -0.091 3.899 3.960 0.050 0.000 0.154 300 G C 0.314 174.957 174.900 -0.429 0.000 1.014 300 G CA -0.340 44.363 45.100 -0.661 0.000 0.683 300 G HN 0.437 nan 8.290 nan 0.000 0.500 301 A N 0.128 122.774 122.820 -0.290 0.000 2.466 301 A HA 0.518 4.868 4.320 0.050 0.000 0.238 301 A C 1.075 178.550 177.584 -0.182 0.000 1.074 301 A CA 0.934 52.854 52.037 -0.194 0.000 0.774 301 A CB 0.327 19.237 19.000 -0.151 0.000 1.015 301 A HN 0.176 nan 8.150 nan 0.000 0.498 302 D N 0.235 120.563 120.400 -0.119 0.000 2.367 302 D HA 0.307 4.977 4.640 0.050 0.000 0.207 302 D C 0.725 176.992 176.300 -0.055 0.000 1.034 302 D CA 1.497 55.449 54.000 -0.080 0.000 0.861 302 D CB 0.626 41.400 40.800 -0.043 0.000 0.943 302 D HN 0.820 nan 8.370 nan 0.000 0.515 303 G N -0.450 108.310 108.800 -0.067 0.000 2.387 303 G HA2 0.395 4.385 3.960 0.050 0.000 0.294 303 G HA3 0.395 4.385 3.960 0.050 0.000 0.294 303 G C -1.901 172.957 174.900 -0.070 0.000 1.509 303 G CA -0.538 44.527 45.100 -0.058 0.000 0.806 303 G HN -0.077 nan 8.290 nan 0.000 0.546 304 V N 0.710 120.584 119.914 -0.066 0.000 2.531 304 V HA 0.640 4.790 4.120 0.050 0.000 0.301 304 V C -0.623 175.423 176.094 -0.080 0.000 1.034 304 V CA -0.761 61.495 62.300 -0.073 0.000 0.865 304 V CB 1.495 33.283 31.823 -0.058 0.000 0.995 304 V HN 0.868 nan 8.190 nan 0.000 0.424 305 L N 7.581 128.745 121.223 -0.098 0.000 2.295 305 L HA 0.899 5.269 4.340 0.050 0.000 0.285 305 L C -0.926 175.883 176.870 -0.102 0.000 1.035 305 L CA -0.151 54.626 54.840 -0.104 0.000 0.806 305 L CB 1.340 43.327 42.059 -0.120 0.000 1.214 305 L HN 0.631 nan 8.230 nan 0.000 0.426 306 L N 1.889 123.060 121.223 -0.087 0.000 2.565 306 L HA 0.643 5.013 4.340 0.050 0.000 0.261 306 L C -0.567 176.259 176.870 -0.073 0.000 0.932 306 L CA -0.413 54.380 54.840 -0.079 0.000 0.878 306 L CB 1.568 43.589 42.059 -0.064 0.000 1.333 306 L HN 0.539 nan 8.230 nan 0.000 0.409 307 N N 0.751 119.404 118.700 -0.078 0.000 2.622 307 N HA 0.042 4.812 4.740 0.050 0.000 0.213 307 N C 1.142 176.575 175.510 -0.128 0.000 1.037 307 N CA 1.275 54.270 53.050 -0.092 0.000 0.999 307 N CB 0.527 38.968 38.487 -0.076 0.000 1.342 307 N HN 0.823 nan 8.380 nan 0.000 0.465 308 T N 0.451 114.944 114.554 -0.101 0.000 2.684 308 T HA -0.102 4.278 4.350 0.050 0.000 0.267 308 T C 1.884 176.518 174.700 -0.111 0.000 1.036 308 T CA 1.384 63.421 62.100 -0.106 0.000 1.148 308 T CB -0.746 68.082 68.868 -0.066 0.000 0.863 308 T HN 0.411 nan 8.240 nan 0.000 0.436 309 A N 1.166 123.936 122.820 -0.083 0.000 1.903 309 A HA -0.139 4.211 4.320 0.050 0.000 0.219 309 A C 2.609 180.139 177.584 -0.089 0.000 1.191 309 A CA 2.098 54.094 52.037 -0.069 0.000 0.638 309 A CB -1.147 17.824 19.000 -0.048 0.000 0.823 309 A HN 0.391 nan 8.150 nan 0.000 0.451 310 V N 0.603 120.448 119.914 -0.114 0.000 2.255 310 V HA -0.202 3.947 4.120 0.050 0.000 0.243 310 V C 2.926 178.870 176.094 -0.250 0.000 1.038 310 V CA 2.224 64.450 62.300 -0.124 0.000 1.008 310 V CB -1.293 30.489 31.823 -0.069 0.000 0.645 310 V HN 0.786 nan 8.190 nan 0.000 0.449 311 S N 1.576 116.980 115.700 -0.493 0.000 2.387 311 S HA -0.136 4.364 4.470 0.050 0.000 0.230 311 S C 1.855 176.255 174.600 -0.334 0.000 1.035 311 S CA 1.646 59.385 58.200 -0.769 0.000 1.014 311 S CB -0.896 61.809 63.200 -0.826 0.000 0.836 311 S HN 0.624 nan 8.310 nan 0.000 0.466 312 G N 0.004 108.680 108.800 -0.207 0.000 3.088 312 G HA2 0.512 4.502 3.960 0.050 0.000 0.217 312 G HA3 0.512 4.502 3.960 0.050 0.000 0.217 312 G C 1.294 176.150 174.900 -0.073 0.000 1.159 312 G CA 0.300 45.332 45.100 -0.114 0.000 0.760 312 G HN 0.677 nan 8.290 nan 0.000 0.550 313 A N 2.022 124.797 122.820 -0.075 0.000 1.978 313 A HA 0.084 4.434 4.320 0.050 0.000 0.220 313 A C 1.803 179.375 177.584 -0.021 0.000 1.170 313 A CA 2.077 54.089 52.037 -0.042 0.000 0.636 313 A CB -0.317 18.663 19.000 -0.035 0.000 0.810 313 A HN 1.006 nan 8.150 nan 0.000 0.448 314 D N -3.333 117.058 120.400 -0.015 0.000 2.946 314 D HA -0.173 4.496 4.640 0.050 0.000 0.202 314 D C -0.242 176.064 176.300 0.010 0.000 1.068 314 D CA 1.522 55.522 54.000 0.000 0.000 1.011 314 D CB -1.843 38.956 40.800 -0.002 0.000 1.105 314 D HN 0.421 nan 8.370 nan 0.000 0.425 315 D N -1.104 119.302 120.400 0.011 0.000 2.823 315 D HA 0.279 4.949 4.640 0.050 0.000 0.255 315 D C -2.154 174.164 176.300 0.030 0.000 1.257 315 D CA -1.455 52.559 54.000 0.024 0.000 0.803 315 D CB 1.079 41.891 40.800 0.019 0.000 1.384 315 D HN 0.020 nan 8.370 nan 0.000 0.541 316 P HA -0.093 nan 4.420 nan 0.000 0.218 316 P C 1.702 179.056 177.300 0.089 0.000 1.149 316 P CA 0.490 63.624 63.100 0.058 0.000 0.817 316 P CB 0.501 32.268 31.700 0.112 0.000 0.785 317 V N 0.391 120.358 119.914 0.089 0.000 2.231 317 V HA -0.299 3.850 4.120 0.050 0.000 0.248 317 V C 2.413 178.538 176.094 0.052 0.000 1.054 317 V CA 1.981 64.325 62.300 0.073 0.000 1.015 317 V CB -1.251 30.608 31.823 0.060 0.000 0.638 317 V HN 0.087 nan 8.190 nan 0.000 0.444 318 K N -0.663 119.761 120.400 0.039 0.000 1.985 318 K HA -0.213 4.136 4.320 0.050 0.000 0.210 318 K C 2.237 178.853 176.600 0.026 0.000 1.047 318 K CA 2.105 58.409 56.287 0.028 0.000 0.932 318 K CB -0.319 32.194 32.500 0.022 0.000 0.716 318 K HN 0.323 nan 8.250 nan 0.000 0.439 319 M N 0.692 120.305 119.600 0.023 0.000 2.202 319 M HA -0.120 4.390 4.480 0.050 0.000 0.262 319 M C 1.715 178.027 176.300 0.020 0.000 1.063 319 M CA 1.591 56.899 55.300 0.014 0.000 1.097 319 M CB -0.255 32.346 32.600 0.002 0.000 1.382 319 M HN 0.217 nan 8.290 nan 0.000 0.413 320 A N -0.083 122.759 122.820 0.037 0.000 1.865 320 A HA -0.227 4.123 4.320 0.050 0.000 0.217 320 A C 2.348 179.953 177.584 0.035 0.000 1.191 320 A CA 2.110 54.175 52.037 0.046 0.000 0.623 320 A CB -0.803 18.241 19.000 0.073 0.000 0.826 320 A HN 0.575 nan 8.150 nan 0.000 0.444 321 R N -0.608 119.912 120.500 0.033 0.000 2.091 321 R HA -0.130 4.240 4.340 0.050 0.000 0.238 321 R C 2.368 178.681 176.300 0.022 0.000 1.136 321 R CA 1.473 57.590 56.100 0.028 0.000 0.959 321 R CB -0.421 29.895 30.300 0.026 0.000 0.856 321 R HN 0.483 nan 8.270 nan 0.000 0.437 322 A N 0.569 123.400 122.820 0.018 0.000 1.908 322 A HA -0.195 4.155 4.320 0.050 0.000 0.218 322 A C 2.100 179.692 177.584 0.013 0.000 1.181 322 A CA 1.487 53.533 52.037 0.014 0.000 0.627 322 A CB -0.391 18.616 19.000 0.011 0.000 0.818 322 A HN 0.250 nan 8.150 nan 0.000 0.445 323 M N -0.127 119.480 119.600 0.012 0.000 2.159 323 M HA -0.138 4.372 4.480 0.050 0.000 0.263 323 M C 2.056 178.362 176.300 0.011 0.000 1.063 323 M CA 2.158 57.463 55.300 0.008 0.000 1.110 323 M CB -1.074 31.528 32.600 0.003 0.000 1.374 323 M HN 0.644 nan 8.290 nan 0.000 0.411 324 K N 0.695 121.105 120.400 0.016 0.000 2.097 324 K HA -0.086 4.263 4.320 0.050 0.000 0.206 324 K C 1.783 178.393 176.600 0.018 0.000 1.049 324 K CA 1.378 57.676 56.287 0.019 0.000 0.933 324 K CB -0.475 32.039 32.500 0.024 0.000 0.717 324 K HN 0.341 nan 8.250 nan 0.000 0.442 325 L N 0.292 121.526 121.223 0.018 0.000 2.044 325 L HA 0.007 4.377 4.340 0.050 0.000 0.205 325 L C 2.725 179.606 176.870 0.019 0.000 1.075 325 L CA 1.038 55.889 54.840 0.018 0.000 0.747 325 L CB -0.928 41.141 42.059 0.017 0.000 0.903 325 L HN 0.374 nan 8.230 nan 0.000 0.435 326 A N 0.355 123.185 122.820 0.017 0.000 1.884 326 A HA -0.216 4.134 4.320 0.050 0.000 0.219 326 A C 2.337 179.933 177.584 0.021 0.000 1.197 326 A CA 2.382 54.431 52.037 0.020 0.000 0.637 326 A CB -1.069 17.941 19.000 0.017 0.000 0.827 326 A HN 0.209 nan 8.150 nan 0.000 0.450 327 V N -0.294 119.629 119.914 0.014 0.000 2.287 327 V HA -0.303 3.846 4.120 0.050 0.000 0.248 327 V C 2.449 178.553 176.094 0.016 0.000 1.053 327 V CA 2.402 64.707 62.300 0.009 0.000 1.027 327 V CB -0.930 30.893 31.823 -0.000 0.000 0.646 327 V HN 0.656 nan 8.190 nan 0.000 0.447 328 E N -0.008 120.204 120.200 0.020 0.000 2.023 328 E HA -0.261 4.119 4.350 0.050 0.000 0.196 328 E C 2.358 178.977 176.600 0.031 0.000 1.003 328 E CA 1.508 57.923 56.400 0.025 0.000 0.809 328 E CB -0.367 29.347 29.700 0.024 0.000 0.755 328 E HN 0.567 nan 8.360 nan 0.000 0.449 329 A N 0.981 123.819 122.820 0.031 0.000 1.849 329 A HA -0.224 4.126 4.320 0.050 0.000 0.217 329 A C 2.443 180.055 177.584 0.047 0.000 1.202 329 A CA 2.292 54.350 52.037 0.035 0.000 0.629 329 A CB -1.645 17.373 19.000 0.030 0.000 0.834 329 A HN 0.450 nan 8.150 nan 0.000 0.447 330 G N -0.461 108.368 108.800 0.048 0.000 2.574 330 G HA2 -0.389 3.601 3.960 0.050 0.000 0.220 330 G HA3 -0.389 3.601 3.960 0.050 0.000 0.220 330 G C 1.694 176.637 174.900 0.071 0.000 1.173 330 G CA 1.737 46.874 45.100 0.062 0.000 0.772 330 G HN 0.548 nan 8.290 nan 0.000 0.585 331 R N 0.595 121.125 120.500 0.050 0.000 2.152 331 R HA 0.146 4.516 4.340 0.050 0.000 0.232 331 R C 2.468 178.829 176.300 0.103 0.000 1.117 331 R CA 1.037 57.172 56.100 0.059 0.000 0.981 331 R CB -0.885 29.431 30.300 0.028 0.000 0.870 331 R HN 0.456 nan 8.270 nan 0.000 0.451 332 L N 0.043 121.314 121.223 0.079 0.000 2.095 332 L HA -0.099 4.270 4.340 0.050 0.000 0.204 332 L C 2.150 179.068 176.870 0.079 0.000 1.080 332 L CA 1.280 56.163 54.840 0.073 0.000 0.759 332 L CB -0.357 41.731 42.059 0.048 0.000 0.914 332 L HN 0.230 nan 8.230 nan 0.000 0.439 333 S N -0.254 115.495 115.700 0.083 0.000 2.414 333 S HA -0.372 4.127 4.470 0.050 0.000 0.225 333 S C 1.827 176.479 174.600 0.087 0.000 1.041 333 S CA 1.777 60.023 58.200 0.076 0.000 1.114 333 S CB -1.202 62.049 63.200 0.085 0.000 1.064 333 S HN 0.400 nan 8.310 nan 0.000 0.420 334 Y N 2.467 122.775 120.300 0.014 0.000 2.133 334 Y HA -0.350 4.229 4.550 0.048 0.000 0.279 334 Y C 2.561 178.464 175.900 0.006 0.000 1.209 334 Y CA 2.306 60.411 58.100 0.007 0.000 1.152 334 Y CB -0.582 37.879 38.460 0.002 0.000 0.961 334 Y HN 0.379 nan 8.280 nan 0.000 0.512 335 E N 0.466 120.781 120.200 0.191 0.000 2.114 335 E HA -0.109 4.271 4.350 0.050 0.000 0.199 335 E C -0.117 176.474 176.600 -0.016 0.000 1.008 335 E CA 1.315 57.787 56.400 0.120 0.000 0.810 335 E CB -0.207 29.551 29.700 0.097 0.000 0.739 335 E HN 0.458 nan 8.360 nan 0.000 0.456 336 A N -1.525 121.272 122.820 -0.038 0.000 2.573 336 A HA 0.581 4.931 4.320 0.050 0.000 0.299 336 A C -0.097 177.450 177.584 -0.061 0.000 1.060 336 A CA -0.390 51.600 52.037 -0.079 0.000 0.736 336 A CB 0.763 19.731 19.000 -0.053 0.000 1.280 336 A HN 0.546 nan 8.150 nan 0.000 0.401 337 G N 0.340 109.089 108.800 -0.086 0.000 2.710 337 G HA2 0.545 4.535 3.960 0.050 0.000 0.668 337 G HA3 0.545 4.535 3.960 0.050 0.000 0.668 337 G C -0.418 174.448 174.900 -0.056 0.000 1.320 337 G CA 0.315 45.378 45.100 -0.061 0.000 0.860 337 G HN 2.849 nan 8.290 nan 0.000 0.538 338 R N -1.326 119.152 120.500 -0.037 0.000 6.214 338 R HA 0.294 4.663 4.340 0.050 0.000 0.254 338 R C -0.941 175.349 176.300 -0.016 0.000 0.907 338 R CA -0.765 55.325 56.100 -0.017 0.000 1.634 338 R CB -0.557 29.740 30.300 -0.005 0.000 1.185 338 R HN 1.432 nan 8.270 nan 0.000 0.764 339 I N 6.046 126.610 120.570 -0.010 0.000 2.821 339 I HA 0.101 4.301 4.170 0.050 0.000 0.294 339 I C -1.474 174.636 176.117 -0.012 0.000 1.210 339 I CA -1.595 59.697 61.300 -0.013 0.000 1.430 339 I CB 0.035 38.029 38.000 -0.009 0.000 1.356 339 I HN 0.604 nan 8.210 nan 0.000 0.563 340 P HA 0.030 nan 4.420 nan 0.000 0.268 340 P C -0.426 176.862 177.300 -0.020 0.000 1.205 340 P CA -0.451 62.636 63.100 -0.020 0.000 0.771 340 P CB 0.465 32.147 31.700 -0.031 0.000 0.858 341 L N 2.617 123.834 121.223 -0.011 0.000 2.584 341 L HA -0.004 4.366 4.340 0.050 0.000 0.272 341 L C 1.424 178.275 176.870 -0.031 0.000 1.195 341 L CA 0.624 55.461 54.840 -0.006 0.000 0.920 341 L CB -0.339 41.724 42.059 0.008 0.000 1.173 341 L HN 0.355 nan 8.230 nan 0.000 0.489 342 K N 3.664 124.034 120.400 -0.050 0.000 2.297 342 K HA 0.146 4.495 4.320 0.050 0.000 0.286 342 K C -0.275 176.202 176.600 -0.206 0.000 1.053 342 K CA -0.689 55.502 56.287 -0.159 0.000 0.940 342 K CB 0.673 33.039 32.500 -0.223 0.000 1.019 342 K HN 0.409 nan 8.250 nan 0.000 0.475 343 Q N 2.311 121.975 119.800 -0.227 0.000 2.193 343 Q HA 0.344 4.714 4.340 0.050 0.000 0.246 343 Q C -1.314 174.467 176.000 -0.365 0.000 0.959 343 Q CA -0.290 55.414 55.803 -0.164 0.000 0.904 343 Q CB 0.981 29.706 28.738 -0.023 0.000 1.238 343 Q HN 0.515 nan 8.270 nan 0.000 0.469 344 Y N -1.547 118.752 120.300 -0.002 0.000 2.536 344 Y HA 0.580 5.159 4.550 0.047 0.000 0.347 344 Y C 0.948 176.848 175.900 -0.001 0.000 1.000 344 Y CA -0.938 57.161 58.100 -0.001 0.000 1.051 344 Y CB 1.163 39.622 38.460 -0.002 0.000 1.259 344 Y HN 0.720 nan 8.280 nan 0.000 0.468 345 G N 0.000 108.884 108.800 0.140 0.000 5.446 345 G HA2 0.000 3.990 3.960 0.050 0.000 0.244 345 G HA3 0.000 3.990 3.960 0.050 0.000 0.244 345 G CA 0.000 45.146 45.100 0.077 0.000 0.502 345 G HN 0.000 nan 8.290 nan 0.000 0.925