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 1ohg_1_E DATA FIRST_RESID 104 DATA SEQUENCE SLGSDADSAG SLIQPMQIPG IIMPGLRRLT IRDLLAQGRT SSNALEYVRE DATA SEQUENCE EVFTNNADVV AEKALKPESD ITFSKQTANV KTIAHWVQAS RQVMDDAPML DATA SEQUENCE QSYINNRLMY GLALKEEGQL LNGDGTGDNL EGLNKVATAY DTSLNATGDT DATA SEQUENCE RADIIAHAIY QVTESEFSAS GIVLNPRDWH NIALLKDNEG RYIFGGPQAF DATA SEQUENCE TSNIMWGLPV VPTKAQAAGT FTVGGFDMAS QVWDRMDATV EVSREDRDNF DATA SEQUENCE VKNMLTILCE ERLALAHYRP TAIIKGTFSS G 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 104 S HA 0.000 nan 4.470 nan 0.000 0.327 104 S C 0.000 174.599 174.600 -0.002 0.000 1.055 104 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 104 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 105 L N 3.221 124.443 121.223 -0.002 0.000 2.353 105 L HA 0.712 5.052 4.340 0.000 0.000 0.269 105 L C 0.716 177.585 176.870 -0.002 0.000 1.085 105 L CA 0.454 55.293 54.840 -0.002 0.000 0.938 105 L CB 0.226 42.284 42.059 -0.002 0.000 1.312 105 L HN 1.072 nan 8.230 nan 0.000 0.429 106 G N 1.048 109.847 108.800 -0.002 0.000 2.535 106 G HA2 0.398 4.358 3.960 0.000 0.000 0.303 106 G HA3 0.398 4.358 3.960 0.000 0.000 0.303 106 G C 0.242 175.140 174.900 -0.003 0.000 1.237 106 G CA 0.094 45.193 45.100 -0.002 0.000 0.986 106 G HN 0.564 nan 8.290 nan 0.000 0.494 107 S N -0.682 115.016 115.700 -0.003 0.000 2.537 107 S HA 0.194 4.664 4.470 0.000 0.000 0.246 107 S C 0.124 174.722 174.600 -0.003 0.000 1.036 107 S CA -0.412 57.786 58.200 -0.003 0.000 1.041 107 S CB -0.342 62.856 63.200 -0.003 0.000 0.799 107 S HN 0.676 nan 8.310 nan 0.000 0.456 108 D N 0.852 121.251 120.400 -0.003 0.000 2.506 108 D HA 0.501 5.141 4.640 0.000 0.000 0.272 108 D C 1.474 177.773 176.300 -0.003 0.000 1.214 108 D CA -0.334 53.664 54.000 -0.003 0.000 1.067 108 D CB 0.781 41.579 40.800 -0.003 0.000 1.117 108 D HN 0.119 nan 8.370 nan 0.000 0.578 109 A N 0.559 123.377 122.820 -0.003 0.000 1.849 109 A HA -0.263 4.057 4.320 0.000 0.000 0.217 109 A C 1.631 179.213 177.584 -0.003 0.000 1.202 109 A CA 2.216 54.251 52.037 -0.003 0.000 0.629 109 A CB -0.935 18.063 19.000 -0.003 0.000 0.834 109 A HN 0.676 nan 8.150 nan 0.000 0.447 110 D N -0.413 119.985 120.400 -0.003 0.000 2.265 110 D HA -0.050 4.590 4.640 0.000 0.000 0.208 110 D C 1.684 177.983 176.300 -0.003 0.000 0.977 110 D CA 1.248 55.246 54.000 -0.003 0.000 0.871 110 D CB -0.164 40.635 40.800 -0.002 0.000 0.925 110 D HN 0.388 nan 8.370 nan 0.000 0.485 111 S N -0.515 115.184 115.700 -0.003 0.000 3.651 111 S HA 0.435 4.905 4.470 0.000 0.000 0.201 111 S C 1.353 175.951 174.600 -0.003 0.000 1.028 111 S CA 0.246 58.445 58.200 -0.003 0.000 1.564 111 S CB 0.474 63.672 63.200 -0.003 0.000 0.787 111 S HN 0.131 nan 8.310 nan 0.000 0.627 112 A N 0.285 123.103 122.820 -0.003 0.000 2.251 112 A HA 0.357 4.677 4.320 0.000 0.000 0.209 112 A C 1.854 179.436 177.584 -0.003 0.000 1.187 112 A CA 0.940 52.975 52.037 -0.003 0.000 0.823 112 A CB -1.169 17.829 19.000 -0.003 0.000 0.846 112 A HN 0.745 nan 8.150 nan 0.000 0.486 113 G N 0.576 109.374 108.800 -0.003 0.000 2.596 113 G HA2 -0.336 3.624 3.960 0.000 0.000 0.223 113 G HA3 -0.336 3.624 3.960 0.000 0.000 0.223 113 G C 1.710 176.607 174.900 -0.004 0.000 1.120 113 G CA 1.553 46.651 45.100 -0.004 0.000 0.752 113 G HN 0.529 nan 8.290 nan 0.000 0.596 114 S N 0.675 116.373 115.700 -0.004 0.000 2.382 114 S HA -0.038 4.432 4.470 0.000 0.000 0.228 114 S C 2.152 176.749 174.600 -0.004 0.000 1.027 114 S CA 1.030 59.228 58.200 -0.004 0.000 0.991 114 S CB -0.276 62.922 63.200 -0.004 0.000 0.823 114 S HN 0.363 nan 8.310 nan 0.000 0.469 115 L N 0.729 121.950 121.223 -0.004 0.000 2.450 115 L HA 0.070 4.410 4.340 0.000 0.000 0.224 115 L C 0.330 177.197 176.870 -0.004 0.000 1.149 115 L CA 0.621 55.459 54.840 -0.004 0.000 0.816 115 L CB -0.561 41.496 42.059 -0.003 0.000 0.932 115 L HN 0.247 nan 8.230 nan 0.000 0.449 116 I N 0.283 120.850 120.570 -0.004 0.000 2.312 116 I HA 0.141 4.311 4.170 0.000 0.000 0.290 116 I C -0.106 176.007 176.117 -0.005 0.000 1.008 116 I CA -0.410 60.887 61.300 -0.005 0.000 1.226 116 I CB 1.153 39.150 38.000 -0.004 0.000 1.371 116 I HN 0.002 nan 8.210 nan 0.000 0.468 117 Q N 6.999 126.796 119.800 -0.005 0.000 2.296 117 Q HA 0.411 4.751 4.340 0.000 0.000 0.257 117 Q C -2.092 173.904 176.000 -0.007 0.000 0.942 117 Q CA -1.724 54.075 55.803 -0.006 0.000 0.939 117 Q CB 1.111 29.845 28.738 -0.006 0.000 1.198 117 Q HN 0.369 nan 8.270 nan 0.000 0.429 118 P HA 0.095 nan 4.420 nan 0.000 0.269 118 P C -0.419 176.876 177.300 -0.009 0.000 1.209 118 P CA -0.031 63.064 63.100 -0.008 0.000 0.776 118 P CB 0.533 32.228 31.700 -0.009 0.000 0.876 119 M N 2.462 122.057 119.600 -0.009 0.000 2.188 119 M HA 0.122 4.602 4.480 0.000 0.000 0.357 119 M C -0.407 175.887 176.300 -0.011 0.000 1.204 119 M CA -0.441 54.854 55.300 -0.009 0.000 1.095 119 M CB 0.736 33.331 32.600 -0.008 0.000 1.604 119 M HN 0.252 nan 8.290 nan 0.000 0.464 120 Q N 4.716 124.509 119.800 -0.012 0.000 2.256 120 Q HA 0.379 4.719 4.340 0.000 0.000 0.254 120 Q C -0.681 175.310 176.000 -0.015 0.000 0.916 120 Q CA -0.258 55.536 55.803 -0.015 0.000 0.932 120 Q CB 1.349 30.077 28.738 -0.016 0.000 1.207 120 Q HN 0.636 nan 8.270 nan 0.000 0.426 121 I N 4.980 125.540 120.570 -0.017 0.000 2.301 121 I HA 0.213 4.383 4.170 0.000 0.000 0.292 121 I C -1.827 174.278 176.117 -0.021 0.000 1.046 121 I CA -2.070 59.220 61.300 -0.017 0.000 1.282 121 I CB 0.076 38.066 38.000 -0.017 0.000 1.409 121 I HN 0.210 nan 8.210 nan 0.000 0.484 122 P HA 0.287 nan 4.420 nan 0.000 0.265 122 P C 0.365 177.650 177.300 -0.024 0.000 1.187 122 P CA 0.548 63.636 63.100 -0.020 0.000 0.766 122 P CB 0.482 32.173 31.700 -0.014 0.000 0.820 123 G N 1.511 110.292 108.800 -0.032 0.000 2.730 123 G HA2 -0.139 3.821 3.960 0.000 0.000 0.686 123 G HA3 -0.139 3.821 3.960 0.000 0.000 0.686 123 G C -0.724 174.139 174.900 -0.061 0.000 1.343 123 G CA -0.824 44.253 45.100 -0.039 0.000 0.826 123 G HN 0.522 nan 8.290 nan 0.000 0.582 124 I N 0.354 120.874 120.570 -0.084 0.000 2.488 124 I HA 0.449 4.619 4.170 0.000 0.000 0.299 124 I C 0.776 176.859 176.117 -0.056 0.000 0.984 124 I CA -0.850 60.376 61.300 -0.124 0.000 1.250 124 I CB 1.664 39.489 38.000 -0.293 0.000 1.389 124 I HN 0.373 nan 8.210 nan 0.000 0.488 125 I N 5.892 126.435 120.570 -0.044 0.000 2.287 125 I HA 0.244 4.414 4.170 0.000 0.000 0.290 125 I C 0.101 176.231 176.117 0.021 0.000 1.069 125 I CA -0.080 61.215 61.300 -0.009 0.000 1.237 125 I CB 0.660 38.652 38.000 -0.013 0.000 1.418 125 I HN 0.491 nan 8.210 nan 0.000 0.481 126 M N 7.096 126.727 119.600 0.051 0.000 2.250 126 M HA 0.342 4.822 4.480 0.000 0.000 0.344 126 M C -1.998 174.317 176.300 0.026 0.000 1.150 126 M CA -1.318 54.030 55.300 0.080 0.000 1.147 126 M CB 1.008 33.661 32.600 0.089 0.000 1.498 126 M HN 0.269 nan 8.290 nan 0.000 0.461 127 P HA 0.227 nan 4.420 nan 0.000 0.275 127 P C -0.538 176.746 177.300 -0.026 0.000 1.266 127 P CA -0.458 62.645 63.100 0.004 0.000 0.793 127 P CB 0.289 32.000 31.700 0.019 0.000 1.074 128 G N 0.191 108.980 108.800 -0.019 0.000 2.432 128 G HA2 0.286 4.246 3.960 0.000 0.000 0.239 128 G HA3 0.286 4.246 3.960 0.000 0.000 0.239 128 G C -0.673 174.191 174.900 -0.060 0.000 1.291 128 G CA -0.412 44.669 45.100 -0.032 0.000 0.863 128 G HN 0.367 nan 8.290 nan 0.000 0.560 129 L N 2.460 123.620 121.223 -0.104 0.000 2.265 129 L HA 0.355 4.695 4.340 0.000 0.000 0.289 129 L C 1.134 177.991 176.870 -0.022 0.000 1.033 129 L CA -0.803 53.922 54.840 -0.191 0.000 0.814 129 L CB 1.244 43.098 42.059 -0.342 0.000 1.203 129 L HN 0.619 nan 8.230 nan 0.000 0.423 130 R N 3.268 123.849 120.500 0.135 0.000 2.734 130 R HA 0.093 4.433 4.340 0.000 0.000 0.266 130 R C -0.050 176.325 176.300 0.124 0.000 1.044 130 R CA -0.212 55.967 56.100 0.132 0.000 1.128 130 R CB 0.610 31.002 30.300 0.154 0.000 1.010 130 R HN 0.546 nan 8.270 nan 0.000 0.461 131 R N 4.490 125.025 120.500 0.059 0.000 2.202 131 R HA 0.216 4.556 4.340 0.000 0.000 0.334 131 R C -0.325 175.992 176.300 0.028 0.000 1.036 131 R CA -0.463 55.660 56.100 0.039 0.000 0.878 131 R CB 0.563 30.868 30.300 0.008 0.000 1.067 131 R HN 0.544 nan 8.270 nan 0.000 0.457 132 L N 4.184 125.429 121.223 0.037 0.000 2.456 132 L HA 0.114 4.454 4.340 0.000 0.000 0.272 132 L C 0.983 177.835 176.870 -0.030 0.000 1.189 132 L CA 0.375 55.215 54.840 0.000 0.000 0.846 132 L CB 1.160 43.223 42.059 0.006 0.000 1.111 132 L HN 0.963 nan 8.230 nan 0.000 0.475 133 T N -2.233 112.287 114.554 -0.056 0.000 3.631 133 T HA 0.138 4.488 4.350 0.000 0.000 0.264 133 T C 1.556 176.188 174.700 -0.113 0.000 0.974 133 T CA -0.253 61.797 62.100 -0.082 0.000 1.143 133 T CB -0.163 68.648 68.868 -0.094 0.000 1.149 133 T HN 0.338 nan 8.240 nan 0.000 0.410 134 I N 1.977 122.470 120.570 -0.129 0.000 2.290 134 I HA -0.282 3.888 4.170 0.000 0.000 0.253 134 I C 2.946 178.981 176.117 -0.136 0.000 1.112 134 I CA 1.742 62.945 61.300 -0.163 0.000 1.377 134 I CB -0.323 37.596 38.000 -0.136 0.000 1.060 134 I HN 0.286 nan 8.210 nan 0.000 0.428 135 R N 1.076 121.517 120.500 -0.099 0.000 2.061 135 R HA -0.182 4.158 4.340 0.000 0.000 0.230 135 R C 1.664 177.910 176.300 -0.090 0.000 1.140 135 R CA 1.867 57.915 56.100 -0.086 0.000 0.940 135 R CB -0.214 30.044 30.300 -0.070 0.000 0.839 135 R HN 0.314 nan 8.270 nan 0.000 0.429 136 D N 0.781 121.131 120.400 -0.084 0.000 2.389 136 D HA -0.145 4.495 4.640 0.000 0.000 0.221 136 D C 1.667 177.919 176.300 -0.081 0.000 0.974 136 D CA 0.768 54.723 54.000 -0.075 0.000 0.923 136 D CB 0.104 40.866 40.800 -0.063 0.000 0.892 136 D HN 0.387 nan 8.370 nan 0.000 0.518 137 L N -0.188 120.970 121.223 -0.109 0.000 2.249 137 L HA 0.082 4.422 4.340 0.000 0.000 0.207 137 L C 1.250 178.104 176.870 -0.028 0.000 1.090 137 L CA 0.325 55.102 54.840 -0.105 0.000 0.802 137 L CB -0.036 41.856 42.059 -0.278 0.000 0.947 137 L HN -0.078 nan 8.230 nan 0.000 0.453 138 L N -0.249 120.943 121.223 -0.053 0.000 2.454 138 L HA 0.457 4.797 4.340 0.000 0.000 0.256 138 L C 0.458 177.263 176.870 -0.108 0.000 1.136 138 L CA -0.667 54.138 54.840 -0.058 0.000 0.804 138 L CB 0.620 42.627 42.059 -0.088 0.000 1.181 138 L HN -0.075 nan 8.230 nan 0.000 0.469 139 A N 1.151 123.876 122.820 -0.158 0.000 2.363 139 A HA 0.456 4.776 4.320 0.000 0.000 0.270 139 A C -0.426 176.984 177.584 -0.291 0.000 1.121 139 A CA -0.314 51.606 52.037 -0.195 0.000 0.800 139 A CB 0.381 19.261 19.000 -0.199 0.000 1.052 139 A HN 0.753 nan 8.150 nan 0.000 0.493 140 Q N 0.200 119.837 119.800 -0.270 0.000 2.301 140 Q HA 0.686 5.026 4.340 0.000 0.000 0.267 140 Q C 0.010 175.761 176.000 -0.416 0.000 1.035 140 Q CA -0.493 55.115 55.803 -0.325 0.000 0.856 140 Q CB 2.429 31.051 28.738 -0.194 0.000 1.337 140 Q HN 0.967 nan 8.270 nan 0.000 0.450 141 G N 0.673 109.165 108.800 -0.512 0.000 2.673 141 G HA2 0.433 4.393 3.960 0.000 0.000 0.292 141 G HA3 0.433 4.393 3.960 0.000 0.000 0.292 141 G C -1.299 173.513 174.900 -0.145 0.000 1.450 141 G CA -0.709 44.097 45.100 -0.489 0.000 0.837 141 G HN 0.206 nan 8.290 nan 0.000 0.505 142 R N -0.501 120.041 120.500 0.070 0.000 2.553 142 R HA 0.879 5.219 4.340 0.000 0.000 0.263 142 R C -0.223 176.309 176.300 0.387 0.000 1.066 142 R CA -0.384 55.831 56.100 0.192 0.000 1.135 142 R CB 1.560 31.930 30.300 0.117 0.000 1.148 142 R HN 0.697 nan 8.270 nan 0.000 0.558 143 T N -1.652 113.055 114.554 0.257 0.000 2.733 143 T HA 0.225 4.575 4.350 0.000 0.000 0.312 143 T C -1.122 173.638 174.700 0.099 0.000 1.590 143 T CA -0.443 61.768 62.100 0.186 0.000 1.005 143 T CB 0.796 69.764 68.868 0.167 0.000 1.528 143 T HN 0.513 nan 8.240 nan 0.000 0.496 144 S N 0.703 116.433 115.700 0.051 0.000 2.901 144 S HA 0.514 4.984 4.470 0.000 0.000 0.248 144 S C 0.014 174.620 174.600 0.010 0.000 1.021 144 S CA -0.337 57.883 58.200 0.033 0.000 1.090 144 S CB 0.347 63.564 63.200 0.029 0.000 1.039 144 S HN 0.707 nan 8.310 nan 0.000 0.514 145 S N 0.915 116.614 115.700 -0.001 0.000 2.751 145 S HA 0.558 5.028 4.470 0.000 0.000 0.310 145 S C 0.580 175.170 174.600 -0.017 0.000 1.128 145 S CA -0.506 57.681 58.200 -0.022 0.000 0.931 145 S CB 1.623 64.790 63.200 -0.056 0.000 1.177 145 S HN 0.269 nan 8.310 nan 0.000 0.530 146 N N 0.124 118.809 118.700 -0.025 0.000 2.424 146 N HA 0.421 5.161 4.740 0.000 0.000 0.178 146 N C -0.343 175.151 175.510 -0.027 0.000 1.060 146 N CA 0.784 53.823 53.050 -0.019 0.000 0.901 146 N CB 0.423 38.898 38.487 -0.019 0.000 0.979 146 N HN 0.775 nan 8.380 nan 0.000 0.451 147 A N -0.900 121.889 122.820 -0.052 0.000 2.489 147 A HA 0.449 4.769 4.320 0.000 0.000 0.293 147 A C -2.011 175.498 177.584 -0.126 0.000 1.004 147 A CA -0.786 51.209 52.037 -0.070 0.000 0.626 147 A CB 0.197 19.164 19.000 -0.054 0.000 1.345 147 A HN 0.038 nan 8.150 nan 0.000 0.447 148 L N 0.379 121.511 121.223 -0.151 0.000 2.342 148 L HA 0.704 5.044 4.340 0.000 0.000 0.271 148 L C -0.228 176.548 176.870 -0.155 0.000 1.008 148 L CA -0.561 54.152 54.840 -0.211 0.000 0.818 148 L CB 2.085 43.917 42.059 -0.379 0.000 1.296 148 L HN 0.819 nan 8.230 nan 0.000 0.427 149 E N 1.588 121.697 120.200 -0.151 0.000 2.248 149 E HA 0.554 4.904 4.350 0.000 0.000 0.267 149 E C -1.857 174.689 176.600 -0.089 0.000 0.877 149 E CA -0.656 55.632 56.400 -0.187 0.000 0.759 149 E CB 2.756 32.367 29.700 -0.147 0.000 1.182 149 E HN 0.441 nan 8.360 nan 0.000 0.418 150 Y N -1.462 118.786 120.300 -0.087 0.000 2.625 150 Y HA 0.669 5.219 4.550 0.000 0.000 0.338 150 Y C -1.112 174.751 175.900 -0.062 0.000 1.123 150 Y CA -1.369 56.666 58.100 -0.109 0.000 1.046 150 Y CB 0.650 38.998 38.460 -0.187 0.000 1.299 150 Y HN 0.177 nan 8.280 nan 0.000 0.464 151 V N 0.628 120.648 119.914 0.177 0.000 2.540 151 V HA 0.887 5.007 4.120 0.000 0.000 0.302 151 V C -0.576 175.638 176.094 0.200 0.000 1.035 151 V CA -1.048 61.339 62.300 0.146 0.000 0.873 151 V CB 1.379 33.249 31.823 0.078 0.000 0.992 151 V HN 1.117 nan 8.190 nan 0.000 0.428 152 R N 1.524 122.156 120.500 0.220 0.000 2.837 152 R HA 0.671 5.011 4.340 0.000 0.000 0.271 152 R C -0.663 175.729 176.300 0.154 0.000 0.993 152 R CA -0.722 55.490 56.100 0.186 0.000 0.931 152 R CB 2.456 32.855 30.300 0.166 0.000 1.206 152 R HN 0.799 nan 8.270 nan 0.000 0.474 153 E N 0.951 121.170 120.200 0.032 0.000 2.354 153 E HA 0.015 4.365 4.350 0.000 0.000 0.269 153 E C -0.332 176.180 176.600 -0.145 0.000 1.036 153 E CA -0.217 56.023 56.400 -0.266 0.000 0.876 153 E CB 0.974 30.503 29.700 -0.284 0.000 1.009 153 E HN 0.593 nan 8.360 nan 0.000 0.416 154 E N 2.319 122.400 120.200 -0.199 0.000 2.343 154 E HA 0.111 4.461 4.350 0.000 0.000 0.223 154 E C -0.190 176.374 176.600 -0.060 0.000 0.977 154 E CA 0.314 56.667 56.400 -0.078 0.000 1.027 154 E CB 0.178 29.851 29.700 -0.045 0.000 1.769 154 E HN 0.354 nan 8.360 nan 0.000 0.531 155 V N 3.019 122.895 119.914 -0.063 0.000 2.328 155 V HA 0.240 4.360 4.120 0.000 0.000 0.278 155 V C -0.240 175.886 176.094 0.053 0.000 1.021 155 V CA -0.403 61.895 62.300 -0.002 0.000 0.838 155 V CB 0.593 32.419 31.823 0.005 0.000 0.999 155 V HN 0.215 nan 8.190 nan 0.000 0.447 156 F N 4.200 124.086 119.950 -0.106 0.000 2.406 156 F HA 0.299 4.826 4.527 0.000 0.000 0.358 156 F C 0.595 176.361 175.800 -0.057 0.000 1.161 156 F CA -0.676 57.267 58.000 -0.096 0.000 1.185 156 F CB 0.478 39.426 39.000 -0.086 0.000 1.421 156 F HN 0.480 nan 8.300 nan 0.000 0.576 157 T N 4.416 119.182 114.554 0.353 0.000 2.848 157 T HA -0.019 4.331 4.350 0.000 0.000 0.283 157 T C -0.043 174.740 174.700 0.137 0.000 0.919 157 T CA -0.146 62.034 62.100 0.133 0.000 1.071 157 T CB -0.388 68.536 68.868 0.093 0.000 0.912 157 T HN 0.507 nan 8.240 nan 0.000 0.570 158 N N 3.376 121.956 118.700 -0.200 0.000 2.462 158 N HA 0.157 4.897 4.740 0.000 0.000 0.242 158 N C 0.404 175.839 175.510 -0.125 0.000 1.010 158 N CA -0.529 52.361 53.050 -0.267 0.000 0.939 158 N CB 0.424 38.392 38.487 -0.864 0.000 1.127 158 N HN 0.197 nan 8.380 nan 0.000 0.509 159 N N 1.982 120.671 118.700 -0.019 0.000 2.235 159 N HA 0.120 4.860 4.740 0.000 0.000 0.209 159 N C -0.137 175.367 175.510 -0.009 0.000 1.122 159 N CA -0.150 52.890 53.050 -0.017 0.000 0.845 159 N CB 0.476 38.966 38.487 0.006 0.000 1.004 159 N HN 0.626 nan 8.380 nan 0.000 0.499 160 A N 0.606 123.423 122.820 -0.005 0.000 2.613 160 A HA 0.074 4.394 4.320 0.000 0.000 0.230 160 A C 0.499 178.077 177.584 -0.010 0.000 1.051 160 A CA 0.755 52.794 52.037 0.004 0.000 0.754 160 A CB 0.317 19.322 19.000 0.008 0.000 0.979 160 A HN 0.263 nan 8.150 nan 0.000 0.510 161 D N -0.639 119.759 120.400 -0.003 0.000 2.970 161 D HA 0.377 5.017 4.640 0.000 0.000 0.344 161 D C -1.359 174.939 176.300 -0.003 0.000 1.365 161 D CA -0.232 53.763 54.000 -0.007 0.000 0.910 161 D CB 1.271 42.066 40.800 -0.008 0.000 1.445 161 D HN 0.369 nan 8.370 nan 0.000 0.532 162 V N 1.013 120.924 119.914 -0.004 0.000 2.539 162 V HA 0.578 4.698 4.120 0.000 0.000 0.292 162 V C 0.046 176.140 176.094 -0.001 0.000 1.045 162 V CA -0.534 61.765 62.300 -0.003 0.000 0.945 162 V CB 1.491 33.312 31.823 -0.004 0.000 0.993 162 V HN 0.319 nan 8.190 nan 0.000 0.464 163 V N 3.119 123.034 119.914 0.001 0.000 2.638 163 V HA 0.720 4.840 4.120 0.000 0.000 0.306 163 V C 0.475 176.569 176.094 0.001 0.000 1.052 163 V CA -0.599 61.703 62.300 0.002 0.000 0.885 163 V CB 1.738 33.563 31.823 0.004 0.000 0.999 163 V HN 1.090 nan 8.190 nan 0.000 0.424 164 A N 3.208 126.029 122.820 0.001 0.000 2.387 164 A HA 0.359 4.679 4.320 0.000 0.000 0.251 164 A C 0.345 177.930 177.584 0.002 0.000 1.113 164 A CA 0.006 52.044 52.037 0.001 0.000 0.794 164 A CB 0.142 19.142 19.000 0.000 0.000 1.069 164 A HN 0.912 nan 8.150 nan 0.000 0.506 165 E N 0.117 120.318 120.200 0.001 0.000 2.366 165 E HA 0.229 4.579 4.350 0.000 0.000 0.266 165 E C 0.140 176.742 176.600 0.002 0.000 1.051 165 E CA 0.170 56.571 56.400 0.002 0.000 0.884 165 E CB 0.250 29.950 29.700 0.001 0.000 1.006 165 E HN 0.610 nan 8.360 nan 0.000 0.417 166 K N -0.151 120.251 120.400 0.002 0.000 2.948 166 K HA -0.263 4.057 4.320 0.000 0.000 0.253 166 K C -0.822 175.779 176.600 0.003 0.000 0.970 166 K CA 0.929 57.218 56.287 0.003 0.000 0.716 166 K CB -2.281 30.220 32.500 0.002 0.000 1.249 166 K HN 0.321 nan 8.250 nan 0.000 0.483 167 A N 0.617 123.438 122.820 0.003 0.000 2.322 167 A HA 0.660 4.980 4.320 0.000 0.000 0.327 167 A C -0.162 177.425 177.584 0.004 0.000 1.134 167 A CA -0.956 51.082 52.037 0.003 0.000 0.831 167 A CB 1.119 20.120 19.000 0.002 0.000 1.288 167 A HN 0.351 nan 8.150 nan 0.000 0.472 168 L N 1.447 122.672 121.223 0.004 0.000 2.433 168 L HA 0.157 4.497 4.340 0.000 0.000 0.275 168 L C 0.299 177.173 176.870 0.007 0.000 1.128 168 L CA -0.134 54.709 54.840 0.006 0.000 0.875 168 L CB 0.281 42.344 42.059 0.006 0.000 1.171 168 L HN 0.762 nan 8.230 nan 0.000 0.463 169 K N 5.320 125.725 120.400 0.009 0.000 2.286 169 K HA 0.151 4.471 4.320 0.000 0.000 0.256 169 K C -2.266 174.341 176.600 0.013 0.000 0.999 169 K CA -0.751 55.543 56.287 0.011 0.000 0.908 169 K CB 0.190 32.698 32.500 0.013 0.000 0.981 169 K HN 0.395 nan 8.250 nan 0.000 0.500 170 P HA 0.148 nan 4.420 nan 0.000 0.288 170 P C -1.507 175.809 177.300 0.026 0.000 1.267 170 P CA -0.571 62.539 63.100 0.017 0.000 0.815 170 P CB 1.114 32.822 31.700 0.013 0.000 0.989 171 E N 1.679 121.895 120.200 0.027 0.000 2.200 171 E HA 0.390 4.740 4.350 0.000 0.000 0.283 171 E C -0.779 175.851 176.600 0.050 0.000 1.015 171 E CA -0.388 56.033 56.400 0.035 0.000 0.819 171 E CB 0.548 30.265 29.700 0.029 0.000 1.081 171 E HN 0.304 nan 8.360 nan 0.000 0.397 172 S N 3.204 118.947 115.700 0.072 0.000 2.704 172 S HA 0.464 4.934 4.470 0.000 0.000 0.305 172 S C -1.005 173.659 174.600 0.107 0.000 1.107 172 S CA -0.830 57.440 58.200 0.116 0.000 0.993 172 S CB 1.533 64.846 63.200 0.188 0.000 1.110 172 S HN 0.620 nan 8.310 nan 0.000 0.534 173 D N 0.080 120.566 120.400 0.143 0.000 2.583 173 D HA 0.573 5.213 4.640 0.000 0.000 0.248 173 D C -1.459 174.879 176.300 0.064 0.000 1.209 173 D CA -0.333 53.718 54.000 0.085 0.000 0.848 173 D CB 1.725 42.565 40.800 0.066 0.000 1.431 173 D HN 0.406 nan 8.370 nan 0.000 0.436 174 I N 0.492 121.051 120.570 -0.018 0.000 2.769 174 I HA 0.352 4.522 4.170 0.000 0.000 0.298 174 I C -0.455 175.595 176.117 -0.112 0.000 1.128 174 I CA -0.545 60.666 61.300 -0.148 0.000 1.031 174 I CB 2.575 40.426 38.000 -0.248 0.000 1.235 174 I HN 0.100 nan 8.210 nan 0.000 0.423 175 T N 4.291 118.679 114.554 -0.275 0.000 2.876 175 T HA 0.696 5.046 4.350 0.000 0.000 0.289 175 T C -0.951 173.516 174.700 -0.388 0.000 1.014 175 T CA -0.460 61.547 62.100 -0.155 0.000 0.986 175 T CB 1.309 70.138 68.868 -0.066 0.000 1.021 175 T HN 0.162 nan 8.240 nan 0.000 0.458 176 F N 1.212 121.160 119.950 -0.004 0.000 2.593 176 F HA 0.746 5.273 4.527 0.000 0.000 0.320 176 F C 0.524 176.324 175.800 -0.001 0.000 1.060 176 F CA -0.823 57.176 58.000 -0.002 0.000 0.940 176 F CB 2.221 41.214 39.000 -0.013 0.000 1.268 176 F HN 0.618 nan 8.300 nan 0.000 0.475 177 S N 0.642 116.455 115.700 0.189 0.000 2.588 177 S HA 0.646 5.116 4.470 0.000 0.000 0.275 177 S C -1.441 173.195 174.600 0.061 0.000 1.130 177 S CA -1.077 57.180 58.200 0.094 0.000 0.855 177 S CB 2.260 65.493 63.200 0.055 0.000 1.116 177 S HN 0.661 nan 8.310 nan 0.000 0.472 178 K N 0.941 121.339 120.400 -0.003 0.000 2.235 178 K HA 0.398 4.718 4.320 0.000 0.000 0.266 178 K C -0.996 175.512 176.600 -0.154 0.000 0.980 178 K CA -0.487 55.756 56.287 -0.073 0.000 0.849 178 K CB 0.878 33.336 32.500 -0.071 0.000 1.098 178 K HN 0.593 nan 8.250 nan 0.000 0.445 179 Q N 1.910 121.503 119.800 -0.346 0.000 2.337 179 Q HA 0.320 4.660 4.340 0.000 0.000 0.266 179 Q C -0.906 174.722 176.000 -0.619 0.000 1.023 179 Q CA -0.529 54.980 55.803 -0.490 0.000 0.829 179 Q CB 2.342 30.706 28.738 -0.624 0.000 1.306 179 Q HN 0.578 nan 8.270 nan 0.000 0.449 180 T N 1.170 115.525 114.554 -0.331 0.000 2.829 180 T HA 0.703 5.053 4.350 0.000 0.000 0.280 180 T C -0.914 173.718 174.700 -0.114 0.000 0.999 180 T CA -0.513 61.453 62.100 -0.224 0.000 0.983 180 T CB 1.283 70.072 68.868 -0.131 0.000 0.968 180 T HN 0.574 nan 8.240 nan 0.000 0.446 181 A N 4.108 126.890 122.820 -0.062 0.000 2.311 181 A HA 0.665 4.985 4.320 0.000 0.000 0.306 181 A C -0.021 177.565 177.584 0.003 0.000 1.189 181 A CA -0.912 51.145 52.037 0.032 0.000 0.791 181 A CB 0.601 19.682 19.000 0.135 0.000 1.172 181 A HN 0.751 nan 8.150 nan 0.000 0.481 182 N N 0.648 119.357 118.700 0.015 0.000 2.493 182 N HA 0.406 5.146 4.740 0.000 0.000 0.275 182 N C -0.525 174.999 175.510 0.023 0.000 1.186 182 N CA -0.202 52.853 53.050 0.007 0.000 0.978 182 N CB 1.679 40.171 38.487 0.008 0.000 1.184 182 N HN 0.327 nan 8.380 nan 0.000 0.487 183 V N 2.003 121.928 119.914 0.017 0.000 2.370 183 V HA 0.268 4.388 4.120 0.000 0.000 0.279 183 V C 0.450 176.561 176.094 0.028 0.000 1.029 183 V CA -0.572 61.746 62.300 0.031 0.000 0.870 183 V CB 0.891 32.730 31.823 0.026 0.000 0.984 183 V HN 0.440 nan 8.190 nan 0.000 0.451 184 K N 2.387 122.807 120.400 0.033 0.000 2.210 184 K HA 0.710 5.030 4.320 0.000 0.000 0.236 184 K C -0.289 176.327 176.600 0.026 0.000 1.016 184 K CA -0.629 55.674 56.287 0.027 0.000 0.913 184 K CB 1.828 34.343 32.500 0.025 0.000 1.141 184 K HN 0.608 nan 8.250 nan 0.000 0.462 185 T N 1.106 115.674 114.554 0.023 0.000 2.841 185 T HA 0.569 4.919 4.350 0.000 0.000 0.285 185 T C -0.011 174.701 174.700 0.020 0.000 0.991 185 T CA -0.557 61.558 62.100 0.024 0.000 0.966 185 T CB 0.768 69.654 68.868 0.029 0.000 0.962 185 T HN 0.292 nan 8.240 nan 0.000 0.438 186 I N 2.550 123.127 120.570 0.012 0.000 2.474 186 I HA 0.852 5.022 4.170 0.000 0.000 0.294 186 I C 0.068 176.190 176.117 0.008 0.000 1.005 186 I CA -0.651 60.644 61.300 -0.007 0.000 1.113 186 I CB 1.713 39.689 38.000 -0.039 0.000 1.289 186 I HN 0.830 nan 8.210 nan 0.000 0.436 187 A N 4.414 127.242 122.820 0.014 0.000 2.490 187 A HA 0.773 5.093 4.320 0.000 0.000 0.292 187 A C -1.609 176.080 177.584 0.175 0.000 1.047 187 A CA -0.585 51.509 52.037 0.096 0.000 0.632 187 A CB 1.505 20.590 19.000 0.142 0.000 1.323 187 A HN 0.986 nan 8.150 nan 0.000 0.448 188 H N -1.549 117.567 119.070 0.077 0.000 3.060 188 H HA 0.691 5.247 4.556 0.000 0.000 0.330 188 H C -1.380 174.011 175.328 0.106 0.000 1.305 188 H CA -0.975 55.093 56.048 0.032 0.000 1.209 188 H CB 0.927 30.644 29.762 -0.076 0.000 1.913 188 H HN 1.338 nan 8.280 nan 0.000 0.534 189 W N 1.209 122.492 121.300 -0.029 0.000 2.929 189 W HA 0.763 5.423 4.660 0.000 0.000 0.345 189 W C -2.110 174.335 176.519 -0.123 0.000 1.151 189 W CA -1.374 55.912 57.345 -0.098 0.000 1.111 189 W CB 1.068 30.513 29.460 -0.024 0.000 1.449 189 W HN 0.474 nan 8.180 nan 0.000 0.572 190 V N 1.779 121.751 119.914 0.095 0.000 2.777 190 V HA 0.237 4.357 4.120 0.000 0.000 0.306 190 V C -0.588 175.629 176.094 0.206 0.000 1.112 190 V CA -0.746 61.534 62.300 -0.033 0.000 0.917 190 V CB 2.102 33.858 31.823 -0.111 0.000 1.018 190 V HN 0.570 nan 8.190 nan 0.000 0.426 191 Q N 4.003 123.940 119.800 0.228 0.000 2.333 191 Q HA 0.918 5.258 4.340 0.000 0.000 0.267 191 Q C -0.815 175.257 176.000 0.120 0.000 1.012 191 Q CA -0.696 55.243 55.803 0.227 0.000 0.824 191 Q CB 2.704 31.637 28.738 0.324 0.000 1.290 191 Q HN 0.832 nan 8.270 nan 0.000 0.449 192 A N 1.828 124.703 122.820 0.092 0.000 2.423 192 A HA 0.712 5.032 4.320 0.000 0.000 0.304 192 A C -0.311 177.305 177.584 0.055 0.000 1.104 192 A CA -0.547 51.527 52.037 0.062 0.000 0.757 192 A CB 1.743 20.774 19.000 0.051 0.000 1.313 192 A HN 0.936 nan 8.150 nan 0.000 0.423 193 S N 0.164 115.888 115.700 0.040 0.000 2.585 193 S HA 0.200 4.670 4.470 0.000 0.000 0.273 193 S C 1.050 175.667 174.600 0.028 0.000 1.339 193 S CA 0.281 58.500 58.200 0.031 0.000 1.028 193 S CB 0.783 63.995 63.200 0.020 0.000 0.906 193 S HN 0.872 nan 8.310 nan 0.000 0.528 194 R N 1.448 121.962 120.500 0.023 0.000 2.096 194 R HA -0.149 4.191 4.340 0.000 0.000 0.235 194 R C 2.251 178.560 176.300 0.015 0.000 1.127 194 R CA 1.952 58.065 56.100 0.022 0.000 0.968 194 R CB -0.464 29.845 30.300 0.015 0.000 0.861 194 R HN 0.852 nan 8.270 nan 0.000 0.440 195 Q N -0.296 119.509 119.800 0.008 0.000 1.967 195 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 195 Q C 2.159 178.164 176.000 0.008 0.000 0.985 195 Q CA 2.145 57.951 55.803 0.005 0.000 0.839 195 Q CB -0.337 28.401 28.738 0.000 0.000 0.906 195 Q HN 0.120 nan 8.270 nan 0.000 0.423 196 V N 0.578 120.498 119.914 0.010 0.000 2.250 196 V HA -0.367 3.753 4.120 0.000 0.000 0.253 196 V C 2.232 178.333 176.094 0.012 0.000 1.065 196 V CA 1.926 64.232 62.300 0.009 0.000 1.039 196 V CB -0.602 31.229 31.823 0.013 0.000 0.647 196 V HN 0.479 nan 8.190 nan 0.000 0.446 197 M N -0.680 118.932 119.600 0.020 0.000 2.144 197 M HA -0.192 4.288 4.480 0.000 0.000 0.260 197 M C 1.941 178.253 176.300 0.020 0.000 1.067 197 M CA 1.757 57.072 55.300 0.025 0.000 1.095 197 M CB -1.324 31.296 32.600 0.032 0.000 1.365 197 M HN 0.425 nan 8.290 nan 0.000 0.406 198 D N 0.079 120.488 120.400 0.016 0.000 2.213 198 D HA -0.087 4.553 4.640 0.000 0.000 0.205 198 D C 1.452 177.757 176.300 0.008 0.000 0.961 198 D CA 0.889 54.897 54.000 0.013 0.000 0.853 198 D CB -0.065 40.742 40.800 0.011 0.000 0.967 198 D HN 0.319 nan 8.370 nan 0.000 0.496 199 D N 0.403 120.806 120.400 0.005 0.000 2.234 199 D HA 0.012 4.652 4.640 0.000 0.000 0.205 199 D C 0.585 176.883 176.300 -0.003 0.000 0.962 199 D CA 0.474 54.474 54.000 0.000 0.000 0.855 199 D CB 0.285 41.084 40.800 -0.002 0.000 0.951 199 D HN 0.020 nan 8.370 nan 0.000 0.500 200 A N 1.090 123.909 122.820 -0.002 0.000 2.644 200 A HA 0.444 4.764 4.320 0.000 0.000 0.343 200 A C -1.766 175.819 177.584 0.001 0.000 1.324 200 A CA -1.257 50.776 52.037 -0.007 0.000 0.846 200 A CB 1.074 20.065 19.000 -0.016 0.000 1.128 200 A HN -0.164 nan 8.150 nan 0.000 0.484 201 P HA -0.286 nan 4.420 nan 0.000 0.214 201 P C 1.913 179.225 177.300 0.019 0.000 1.164 201 P CA 2.219 65.325 63.100 0.011 0.000 0.942 201 P CB -0.143 31.562 31.700 0.007 0.000 0.791 202 M N -1.511 118.098 119.600 0.015 0.000 2.632 202 M HA -0.029 4.451 4.480 0.000 0.000 0.256 202 M C 1.693 178.027 176.300 0.057 0.000 1.080 202 M CA 1.630 56.950 55.300 0.032 0.000 1.084 202 M CB -2.159 30.452 32.600 0.019 0.000 1.439 202 M HN -0.066 nan 8.290 nan 0.000 0.509 203 L N 1.601 122.847 121.223 0.038 0.000 2.079 203 L HA -0.190 4.150 4.340 0.000 0.000 0.210 203 L C 2.582 179.518 176.870 0.110 0.000 1.081 203 L CA 2.217 57.096 54.840 0.065 0.000 0.752 203 L CB -1.064 41.014 42.059 0.033 0.000 0.896 203 L HN 0.515 nan 8.230 nan 0.000 0.433 204 Q N -0.107 119.738 119.800 0.074 0.000 1.956 204 Q HA -0.239 4.101 4.340 0.000 0.000 0.208 204 Q C 2.280 178.327 176.000 0.078 0.000 0.998 204 Q CA 3.102 58.945 55.803 0.067 0.000 0.855 204 Q CB -0.723 28.044 28.738 0.048 0.000 0.928 204 Q HN 0.696 nan 8.270 nan 0.000 0.418 205 S N -0.644 115.102 115.700 0.076 0.000 2.374 205 S HA -0.253 4.217 4.470 0.000 0.000 0.227 205 S C 1.923 176.578 174.600 0.091 0.000 1.037 205 S CA 1.345 59.587 58.200 0.071 0.000 1.024 205 S CB -1.192 62.046 63.200 0.063 0.000 0.861 205 S HN 0.551 nan 8.310 nan 0.000 0.456 206 Y N 2.639 122.943 120.300 0.006 0.000 2.081 206 Y HA -0.173 4.377 4.550 0.000 0.000 0.280 206 Y C 2.124 178.030 175.900 0.010 0.000 1.163 206 Y CA 1.486 59.589 58.100 0.004 0.000 1.135 206 Y CB -0.623 37.836 38.460 -0.001 0.000 0.970 206 Y HN 0.193 nan 8.280 nan 0.000 0.498 207 I N 0.425 121.069 120.570 0.123 0.000 2.248 207 I HA -0.408 3.762 4.170 0.000 0.000 0.248 207 I C 2.107 178.203 176.117 -0.035 0.000 1.107 207 I CA 1.842 63.160 61.300 0.030 0.000 1.373 207 I CB -0.632 37.409 38.000 0.069 0.000 1.055 207 I HN 0.419 nan 8.210 nan 0.000 0.418 208 N N 0.957 119.651 118.700 -0.010 0.000 2.022 208 N HA -0.179 4.561 4.740 0.000 0.000 0.194 208 N C 1.528 177.022 175.510 -0.027 0.000 1.057 208 N CA 1.373 54.420 53.050 -0.006 0.000 0.849 208 N CB -0.275 38.220 38.487 0.013 0.000 1.044 208 N HN 0.349 nan 8.380 nan 0.000 0.424 209 N N 1.052 119.717 118.700 -0.058 0.000 2.247 209 N HA -0.161 4.579 4.740 0.000 0.000 0.189 209 N C 1.524 176.986 175.510 -0.079 0.000 1.009 209 N CA 0.992 53.999 53.050 -0.072 0.000 0.872 209 N CB -0.172 38.245 38.487 -0.117 0.000 0.980 209 N HN 0.289 nan 8.380 nan 0.000 0.436 210 R N 0.396 120.802 120.500 -0.157 0.000 2.055 210 R HA 0.092 4.432 4.340 0.000 0.000 0.226 210 R C 2.252 178.594 176.300 0.071 0.000 1.135 210 R CA 0.375 56.420 56.100 -0.093 0.000 0.959 210 R CB -1.048 29.117 30.300 -0.224 0.000 0.854 210 R HN 0.168 nan 8.270 nan 0.000 0.431 211 L N 0.719 121.967 121.223 0.041 0.000 2.079 211 L HA -0.135 4.205 4.340 0.000 0.000 0.210 211 L C 2.492 179.518 176.870 0.259 0.000 1.081 211 L CA 1.534 56.467 54.840 0.155 0.000 0.752 211 L CB -0.707 41.332 42.059 -0.034 0.000 0.896 211 L HN 0.097 nan 8.230 nan 0.000 0.433 212 M N -1.654 118.028 119.600 0.136 0.000 2.115 212 M HA -0.295 4.185 4.480 0.000 0.000 0.258 212 M C 2.441 178.800 176.300 0.099 0.000 1.071 212 M CA 1.977 57.340 55.300 0.105 0.000 1.100 212 M CB -1.297 31.347 32.600 0.074 0.000 1.292 212 M HN 0.286 nan 8.290 nan 0.000 0.415 213 Y N 0.930 121.224 120.300 -0.011 0.000 2.081 213 Y HA -0.186 4.364 4.550 0.000 0.000 0.280 213 Y C 2.278 178.162 175.900 -0.027 0.000 1.163 213 Y CA 2.110 60.193 58.100 -0.028 0.000 1.135 213 Y CB -1.103 37.329 38.460 -0.046 0.000 0.970 213 Y HN 0.276 nan 8.280 nan 0.000 0.498 214 G N 0.678 109.427 108.800 -0.085 0.000 2.476 214 G HA2 -0.343 3.617 3.960 0.000 0.000 0.218 214 G HA3 -0.343 3.617 3.960 0.000 0.000 0.218 214 G C 1.741 176.462 174.900 -0.299 0.000 1.164 214 G CA 1.236 46.214 45.100 -0.203 0.000 0.768 214 G HN 0.535 nan 8.290 nan 0.000 0.560 215 L N 0.963 122.041 121.223 -0.242 0.000 1.970 215 L HA 0.035 4.375 4.340 0.000 0.000 0.212 215 L C 3.198 179.941 176.870 -0.211 0.000 1.071 215 L CA 2.337 57.006 54.840 -0.285 0.000 0.751 215 L CB -0.488 41.487 42.059 -0.141 0.000 0.889 215 L HN 0.245 nan 8.230 nan 0.000 0.432 216 A N -0.571 122.151 122.820 -0.163 0.000 2.032 216 A HA -0.241 4.079 4.320 0.000 0.000 0.221 216 A C 2.307 179.767 177.584 -0.208 0.000 1.165 216 A CA 2.132 54.083 52.037 -0.145 0.000 0.645 216 A CB -0.979 17.969 19.000 -0.088 0.000 0.807 216 A HN 0.587 nan 8.150 nan 0.000 0.453 217 L N -0.885 120.136 121.223 -0.337 0.000 1.988 217 L HA -0.146 4.194 4.340 0.000 0.000 0.207 217 L C 2.414 179.155 176.870 -0.216 0.000 1.071 217 L CA 1.506 56.139 54.840 -0.345 0.000 0.744 217 L CB -0.278 41.470 42.059 -0.518 0.000 0.893 217 L HN 0.250 nan 8.230 nan 0.000 0.433 218 K N -0.160 120.114 120.400 -0.210 0.000 2.209 218 K HA -0.243 4.077 4.320 0.000 0.000 0.204 218 K C 1.771 178.301 176.600 -0.117 0.000 1.048 218 K CA 1.158 57.354 56.287 -0.152 0.000 0.940 218 K CB -0.172 32.229 32.500 -0.165 0.000 0.729 218 K HN 0.483 nan 8.250 nan 0.000 0.451 219 E N 1.464 121.590 120.200 -0.123 0.000 2.031 219 E HA -0.237 4.113 4.350 0.000 0.000 0.193 219 E C 1.947 178.504 176.600 -0.072 0.000 0.994 219 E CA 1.267 57.616 56.400 -0.086 0.000 0.800 219 E CB 0.027 29.677 29.700 -0.082 0.000 0.752 219 E HN 0.320 nan 8.360 nan 0.000 0.447 220 E N -0.416 119.731 120.200 -0.087 0.000 2.097 220 E HA -0.197 4.153 4.350 0.000 0.000 0.196 220 E C 2.010 178.573 176.600 -0.060 0.000 1.000 220 E CA 1.365 57.720 56.400 -0.075 0.000 0.804 220 E CB -0.465 29.183 29.700 -0.086 0.000 0.740 220 E HN 0.418 nan 8.360 nan 0.000 0.454 221 G N 0.631 109.390 108.800 -0.068 0.000 2.513 221 G HA2 -0.337 3.623 3.960 0.000 0.000 0.219 221 G HA3 -0.337 3.623 3.960 0.000 0.000 0.219 221 G C 1.514 176.396 174.900 -0.030 0.000 1.160 221 G CA 1.020 46.089 45.100 -0.051 0.000 0.767 221 G HN 0.225 nan 8.290 nan 0.000 0.571 222 Q N 0.215 119.998 119.800 -0.028 0.000 1.967 222 Q HA 0.012 4.352 4.340 0.000 0.000 0.202 222 Q C 2.921 178.929 176.000 0.014 0.000 0.985 222 Q CA 0.872 56.672 55.803 -0.005 0.000 0.839 222 Q CB -0.876 27.859 28.738 -0.006 0.000 0.906 222 Q HN 0.524 nan 8.270 nan 0.000 0.423 223 L N 0.231 121.457 121.223 0.005 0.000 2.054 223 L HA -0.282 4.058 4.340 0.000 0.000 0.220 223 L C 2.458 179.355 176.870 0.045 0.000 1.081 223 L CA 1.383 56.236 54.840 0.022 0.000 0.780 223 L CB -0.733 41.318 42.059 -0.014 0.000 0.893 223 L HN 0.205 nan 8.230 nan 0.000 0.438 224 L N -0.479 120.752 121.223 0.013 0.000 2.062 224 L HA 0.001 4.341 4.340 0.000 0.000 0.202 224 L C 1.617 178.502 176.870 0.025 0.000 1.079 224 L CA 1.700 56.551 54.840 0.019 0.000 0.755 224 L CB -0.384 41.668 42.059 -0.010 0.000 0.913 224 L HN 0.207 nan 8.230 nan 0.000 0.445 225 N N 0.583 119.289 118.700 0.009 0.000 2.327 225 N HA 0.151 4.891 4.740 0.000 0.000 0.231 225 N C 0.225 175.741 175.510 0.010 0.000 1.130 225 N CA 0.507 53.561 53.050 0.006 0.000 0.845 225 N CB -0.049 38.436 38.487 -0.003 0.000 1.073 225 N HN 0.379 nan 8.380 nan 0.000 0.496 226 G N 1.140 109.955 108.800 0.024 0.000 2.239 226 G HA2 -0.148 3.812 3.960 0.000 0.000 0.278 226 G HA3 -0.148 3.812 3.960 0.000 0.000 0.278 226 G C 1.089 176.004 174.900 0.025 0.000 1.071 226 G CA -0.158 44.960 45.100 0.030 0.000 1.198 226 G HN 0.139 nan 8.290 nan 0.000 0.410 227 D N 3.107 123.516 120.400 0.015 0.000 2.204 227 D HA -0.222 4.418 4.640 0.000 0.000 0.189 227 D C 2.212 178.522 176.300 0.016 0.000 1.006 227 D CA 2.666 56.673 54.000 0.011 0.000 0.855 227 D CB -0.274 40.531 40.800 0.008 0.000 0.946 227 D HN 0.927 nan 8.370 nan 0.000 0.448 228 G N -1.326 107.488 108.800 0.024 0.000 2.232 228 G HA2 -0.236 3.724 3.960 0.000 0.000 0.226 228 G HA3 -0.236 3.724 3.960 0.000 0.000 0.226 228 G C 0.626 175.539 174.900 0.022 0.000 0.996 228 G CA 0.724 45.842 45.100 0.029 0.000 0.626 228 G HN 0.594 nan 8.290 nan 0.000 0.509 229 T N 1.006 115.570 114.554 0.016 0.000 2.918 229 T HA 0.490 4.840 4.350 0.000 0.000 0.302 229 T C 1.868 176.576 174.700 0.014 0.000 1.045 229 T CA 1.438 63.546 62.100 0.013 0.000 1.114 229 T CB 0.430 69.304 68.868 0.009 0.000 0.965 229 T HN 1.780 nan 8.240 nan 0.000 0.540 230 G N 3.781 112.588 108.800 0.012 0.000 2.669 230 G HA2 -0.361 3.599 3.960 0.000 0.000 0.365 230 G HA3 -0.361 3.599 3.960 0.000 0.000 0.365 230 G C 0.898 175.807 174.900 0.014 0.000 1.119 230 G CA 1.179 46.286 45.100 0.012 0.000 0.908 230 G HN 0.796 nan 8.290 nan 0.000 0.615 231 D N 1.595 122.004 120.400 0.014 0.000 2.346 231 D HA 0.050 4.690 4.640 0.000 0.000 0.206 231 D C 0.995 177.306 176.300 0.018 0.000 1.001 231 D CA -0.093 53.917 54.000 0.016 0.000 0.871 231 D CB -0.142 40.668 40.800 0.016 0.000 0.943 231 D HN 0.307 nan 8.370 nan 0.000 0.518 232 N N 1.363 120.072 118.700 0.016 0.000 2.374 232 N HA 0.005 4.745 4.740 0.000 0.000 0.241 232 N C 0.563 176.090 175.510 0.028 0.000 1.262 232 N CA 0.199 53.259 53.050 0.017 0.000 0.880 232 N CB 1.258 39.753 38.487 0.014 0.000 1.105 232 N HN 0.115 nan 8.380 nan 0.000 0.438 233 L N 0.472 121.714 121.223 0.032 0.000 2.475 233 L HA 0.115 4.455 4.340 0.000 0.000 0.253 233 L C 0.986 177.898 176.870 0.071 0.000 1.198 233 L CA -0.222 54.649 54.840 0.052 0.000 0.814 233 L CB 0.450 42.538 42.059 0.049 0.000 1.134 233 L HN 0.567 nan 8.230 nan 0.000 0.478 234 E N 0.298 120.566 120.200 0.114 0.000 2.092 234 E HA 0.413 4.763 4.350 0.000 0.000 0.271 234 E C -0.518 176.225 176.600 0.238 0.000 0.919 234 E CA -0.509 55.974 56.400 0.137 0.000 0.760 234 E CB 1.224 31.018 29.700 0.157 0.000 1.106 234 E HN 0.627 nan 8.360 nan 0.000 0.408 235 G N 3.518 112.406 108.800 0.148 0.000 2.471 235 G HA2 0.209 4.169 3.960 0.000 0.000 0.332 235 G HA3 0.209 4.169 3.960 0.000 0.000 0.332 235 G C 0.840 175.773 174.900 0.056 0.000 1.176 235 G CA -0.697 44.512 45.100 0.181 0.000 0.949 235 G HN 0.493 nan 8.290 nan 0.000 0.488 236 L N 0.906 122.210 121.223 0.134 0.000 2.107 236 L HA -0.284 4.056 4.340 0.000 0.000 0.242 236 L C 2.616 179.467 176.870 -0.032 0.000 1.115 236 L CA 1.999 56.878 54.840 0.064 0.000 0.842 236 L CB -1.278 40.899 42.059 0.196 0.000 0.941 236 L HN 0.566 nan 8.230 nan 0.000 0.448 237 N N -0.371 118.337 118.700 0.013 0.000 2.322 237 N HA -0.228 4.512 4.740 0.000 0.000 0.189 237 N C 1.807 177.292 175.510 -0.042 0.000 1.012 237 N CA 1.456 54.500 53.050 -0.010 0.000 0.880 237 N CB -0.116 38.371 38.487 -0.000 0.000 0.967 237 N HN 0.406 nan 8.380 nan 0.000 0.439 238 K N 0.924 121.289 120.400 -0.059 0.000 2.044 238 K HA 0.057 4.377 4.320 0.000 0.000 0.204 238 K C 1.837 178.381 176.600 -0.094 0.000 1.045 238 K CA 0.682 56.933 56.287 -0.060 0.000 0.951 238 K CB -0.289 32.187 32.500 -0.040 0.000 0.738 238 K HN -0.108 nan 8.250 nan 0.000 0.443 239 V N 1.857 121.663 119.914 -0.181 0.000 2.295 239 V HA -0.025 4.095 4.120 0.000 0.000 0.246 239 V C 1.290 177.301 176.094 -0.138 0.000 1.049 239 V CA 0.948 63.122 62.300 -0.209 0.000 1.024 239 V CB -1.398 30.142 31.823 -0.471 0.000 0.648 239 V HN 0.444 nan 8.190 nan 0.000 0.447 240 A N 1.068 123.808 122.820 -0.133 0.000 2.622 240 A HA 0.084 4.404 4.320 0.000 0.000 0.235 240 A C 0.728 178.279 177.584 -0.055 0.000 1.013 240 A CA 0.806 52.794 52.037 -0.081 0.000 0.765 240 A CB -0.502 18.468 19.000 -0.050 0.000 0.921 240 A HN 0.518 nan 8.150 nan 0.000 0.506 241 T N 2.413 116.941 114.554 -0.044 0.000 2.884 241 T HA 0.488 4.838 4.350 0.000 0.000 0.298 241 T C 0.742 175.436 174.700 -0.010 0.000 0.998 241 T CA 0.305 62.387 62.100 -0.030 0.000 1.124 241 T CB 1.018 69.867 68.868 -0.032 0.000 0.931 241 T HN 1.246 nan 8.240 nan 0.000 0.531 242 A N 3.066 125.880 122.820 -0.010 0.000 2.531 242 A HA 0.268 4.588 4.320 0.000 0.000 0.236 242 A C 0.015 177.630 177.584 0.051 0.000 1.062 242 A CA -0.367 51.677 52.037 0.011 0.000 0.760 242 A CB -0.328 18.670 19.000 -0.002 0.000 0.995 242 A HN 0.813 nan 8.150 nan 0.000 0.501 243 Y N 1.366 121.638 120.300 -0.046 0.000 2.652 243 Y HA 0.124 4.674 4.550 0.000 0.000 0.344 243 Y C 0.466 176.369 175.900 0.005 0.000 1.254 243 Y CA 0.472 58.575 58.100 0.005 0.000 1.480 243 Y CB 0.535 39.010 38.460 0.025 0.000 1.345 243 Y HN 0.678 nan 8.280 nan 0.000 0.617 244 D N 3.531 123.445 120.400 -0.811 0.000 2.456 244 D HA 0.113 4.753 4.640 0.000 0.000 0.219 244 D C 0.578 176.462 176.300 -0.694 0.000 1.126 244 D CA 0.027 53.674 54.000 -0.588 0.000 0.890 244 D CB 0.801 41.356 40.800 -0.408 0.000 1.025 244 D HN 0.783 nan 8.370 nan 0.000 0.511 245 T N 0.769 115.144 114.554 -0.297 0.000 2.869 245 T HA -0.197 4.153 4.350 0.000 0.000 0.270 245 T C 1.816 176.449 174.700 -0.111 0.000 1.082 245 T CA 1.526 63.572 62.100 -0.091 0.000 1.123 245 T CB -0.092 68.780 68.868 0.008 0.000 0.856 245 T HN 0.468 nan 8.240 nan 0.000 0.499 246 S N 0.965 116.570 115.700 -0.159 0.000 2.555 246 S HA 0.140 4.610 4.470 0.000 0.000 0.230 246 S C 1.767 176.268 174.600 -0.164 0.000 0.978 246 S CA 0.212 58.337 58.200 -0.124 0.000 0.934 246 S CB -0.605 62.534 63.200 -0.102 0.000 0.766 246 S HN 0.489 nan 8.310 nan 0.000 0.533 247 L N 0.595 121.668 121.223 -0.250 0.000 2.375 247 L HA 0.166 4.506 4.340 0.000 0.000 0.215 247 L C 0.446 176.992 176.870 -0.540 0.000 1.108 247 L CA -0.083 54.534 54.840 -0.371 0.000 0.830 247 L CB -0.586 41.248 42.059 -0.376 0.000 0.959 247 L HN 0.257 nan 8.230 nan 0.000 0.457 248 N N 1.320 119.877 118.700 -0.239 0.000 2.416 248 N HA 0.309 5.049 4.740 0.000 0.000 0.246 248 N C -0.206 175.274 175.510 -0.051 0.000 1.260 248 N CA 0.400 53.412 53.050 -0.063 0.000 0.897 248 N CB 1.019 39.570 38.487 0.106 0.000 1.110 248 N HN 0.083 nan 8.380 nan 0.000 0.439 249 A N 0.046 122.896 122.820 0.050 0.000 2.515 249 A HA 0.488 4.808 4.320 0.000 0.000 0.298 249 A C -0.396 177.232 177.584 0.073 0.000 1.059 249 A CA -0.914 51.150 52.037 0.045 0.000 0.698 249 A CB 0.451 19.478 19.000 0.046 0.000 1.289 249 A HN 0.573 nan 8.150 nan 0.000 0.404 250 T N 0.597 115.181 114.554 0.051 0.000 2.709 250 T HA 0.369 4.719 4.350 0.000 0.000 0.269 250 T C 1.153 175.891 174.700 0.063 0.000 1.008 250 T CA 0.947 63.078 62.100 0.053 0.000 1.194 250 T CB -0.339 68.552 68.868 0.037 0.000 0.986 250 T HN 2.473 nan 8.240 nan 0.000 0.508 251 G N 2.487 111.330 108.800 0.071 0.000 2.341 251 G HA2 -0.149 3.811 3.960 0.000 0.000 0.278 251 G HA3 -0.149 3.811 3.960 0.000 0.000 0.278 251 G C -0.507 174.449 174.900 0.093 0.000 1.111 251 G CA -0.438 44.706 45.100 0.074 0.000 0.982 251 G HN 0.858 nan 8.290 nan 0.000 0.502 252 D N 0.299 120.771 120.400 0.119 0.000 2.198 252 D HA 0.625 5.265 4.640 0.000 0.000 0.247 252 D C 1.209 177.593 176.300 0.139 0.000 1.010 252 D CA 0.565 54.650 54.000 0.142 0.000 0.880 252 D CB 1.536 42.461 40.800 0.207 0.000 1.209 252 D HN 0.423 nan 8.370 nan 0.000 0.451 253 T N -1.325 113.312 114.554 0.139 0.000 2.849 253 T HA 0.244 4.594 4.350 0.000 0.000 0.284 253 T C 1.383 176.199 174.700 0.192 0.000 1.004 253 T CA -0.555 61.638 62.100 0.155 0.000 1.021 253 T CB 1.100 70.062 68.868 0.157 0.000 1.013 253 T HN 0.294 nan 8.240 nan 0.000 0.527 254 R N 0.997 121.641 120.500 0.241 0.000 2.105 254 R HA -0.082 4.258 4.340 0.000 0.000 0.239 254 R C 2.714 179.187 176.300 0.288 0.000 1.135 254 R CA 1.290 57.606 56.100 0.360 0.000 0.967 254 R CB -1.172 29.417 30.300 0.481 0.000 0.861 254 R HN 0.787 nan 8.270 nan 0.000 0.442 255 A N 1.963 124.957 122.820 0.290 0.000 1.883 255 A HA -0.223 4.097 4.320 0.000 0.000 0.217 255 A C 1.819 179.636 177.584 0.387 0.000 1.186 255 A CA 1.757 54.007 52.037 0.355 0.000 0.624 255 A CB -0.520 18.691 19.000 0.351 0.000 0.822 255 A HN 0.240 nan 8.150 nan 0.000 0.444 256 D N -0.135 120.407 120.400 0.237 0.000 2.133 256 D HA -0.172 4.468 4.640 0.000 0.000 0.195 256 D C 1.925 178.061 176.300 -0.273 0.000 0.997 256 D CA 1.623 55.619 54.000 -0.006 0.000 0.840 256 D CB -0.205 40.598 40.800 0.005 0.000 0.947 256 D HN 0.544 nan 8.370 nan 0.000 0.452 257 I N 1.084 121.624 120.570 -0.049 0.000 2.113 257 I HA -0.270 3.900 4.170 0.000 0.000 0.238 257 I C 2.512 178.509 176.117 -0.199 0.000 1.070 257 I CA 0.917 62.190 61.300 -0.045 0.000 1.332 257 I CB -0.327 37.542 38.000 -0.219 0.000 1.044 257 I HN -0.038 nan 8.210 nan 0.000 0.402 258 I N 0.982 121.388 120.570 -0.273 0.000 2.399 258 I HA -0.310 3.860 4.170 0.000 0.000 0.254 258 I C 2.703 178.795 176.117 -0.042 0.000 1.146 258 I CA 1.194 62.341 61.300 -0.255 0.000 1.412 258 I CB -0.560 37.409 38.000 -0.052 0.000 1.076 258 I HN 0.237 nan 8.210 nan 0.000 0.432 259 A N 0.431 123.189 122.820 -0.103 0.000 1.854 259 A HA -0.192 4.128 4.320 0.000 0.000 0.214 259 A C 2.207 179.672 177.584 -0.198 0.000 1.192 259 A CA 1.316 53.059 52.037 -0.489 0.000 0.611 259 A CB -0.824 17.556 19.000 -1.034 0.000 0.832 259 A HN 0.363 nan 8.150 nan 0.000 0.442 260 H N 0.199 119.256 119.070 -0.022 0.000 2.357 260 H HA -0.156 4.400 4.556 0.000 0.000 0.296 260 H C 2.524 178.006 175.328 0.256 0.000 1.108 260 H CA 1.508 57.642 56.048 0.143 0.000 1.273 260 H CB -0.868 29.042 29.762 0.247 0.000 1.367 260 H HN 0.515 nan 8.280 nan 0.000 0.498 261 A N 1.329 124.367 122.820 0.363 0.000 1.851 261 A HA -0.157 4.163 4.320 0.000 0.000 0.216 261 A C 2.736 180.432 177.584 0.186 0.000 1.195 261 A CA 1.717 53.951 52.037 0.329 0.000 0.622 261 A CB -0.979 18.088 19.000 0.112 0.000 0.831 261 A HN 0.338 nan 8.150 nan 0.000 0.444 262 I N -1.628 119.008 120.570 0.111 0.000 2.315 262 I HA -0.306 3.864 4.170 0.000 0.000 0.251 262 I C 2.499 178.672 176.117 0.093 0.000 1.125 262 I CA 1.980 63.332 61.300 0.086 0.000 1.392 262 I CB -0.495 37.543 38.000 0.064 0.000 1.065 262 I HN 0.600 nan 8.210 nan 0.000 0.424 263 Y N 1.707 122.015 120.300 0.014 0.000 2.133 263 Y HA -0.283 4.267 4.550 0.000 0.000 0.287 263 Y C 2.664 178.581 175.900 0.028 0.000 1.134 263 Y CA 1.721 59.826 58.100 0.008 0.000 1.133 263 Y CB -0.738 37.723 38.460 0.002 0.000 0.987 263 Y HN 0.119 nan 8.280 nan 0.000 0.502 264 Q N -0.252 119.386 119.800 -0.270 0.000 2.217 264 Q HA -0.199 4.141 4.340 0.000 0.000 0.209 264 Q C 2.083 177.924 176.000 -0.265 0.000 0.988 264 Q CA 2.182 57.775 55.803 -0.350 0.000 0.878 264 Q CB -0.194 28.497 28.738 -0.079 0.000 0.909 264 Q HN 0.490 nan 8.270 nan 0.000 0.424 265 V N -0.038 119.792 119.914 -0.140 0.000 2.407 265 V HA -0.242 3.878 4.120 0.000 0.000 0.248 265 V C 2.112 178.155 176.094 -0.085 0.000 1.055 265 V CA 2.116 64.370 62.300 -0.077 0.000 1.049 265 V CB -0.786 31.021 31.823 -0.026 0.000 0.662 265 V HN 0.428 nan 8.190 nan 0.000 0.455 266 T N -0.382 114.076 114.554 -0.161 0.000 2.915 266 T HA -0.157 4.193 4.350 0.000 0.000 0.269 266 T C 1.547 176.145 174.700 -0.170 0.000 1.071 266 T CA 1.034 63.058 62.100 -0.127 0.000 1.132 266 T CB -0.273 68.552 68.868 -0.071 0.000 0.878 266 T HN 0.596 nan 8.240 nan 0.000 0.479 267 E N 1.357 121.373 120.200 -0.308 0.000 2.515 267 E HA -0.031 4.319 4.350 0.000 0.000 0.201 267 E C 1.798 178.348 176.600 -0.085 0.000 1.071 267 E CA 0.638 56.912 56.400 -0.210 0.000 0.880 267 E CB -0.024 29.515 29.700 -0.268 0.000 0.828 267 E HN 0.560 nan 8.360 nan 0.000 0.540 268 S N -0.158 115.524 115.700 -0.030 0.000 2.559 268 S HA 0.053 4.522 4.470 0.000 0.000 0.226 268 S C 0.361 175.045 174.600 0.141 0.000 1.000 268 S CA -0.333 57.914 58.200 0.079 0.000 0.948 268 S CB 0.414 63.685 63.200 0.120 0.000 0.870 268 S HN 0.048 nan 8.310 nan 0.000 0.497 269 E N -0.364 119.841 120.200 0.008 0.000 2.868 269 E HA -0.163 4.187 4.350 0.000 0.000 0.278 269 E C -0.995 175.418 176.600 -0.311 0.000 1.009 269 E CA 0.748 57.071 56.400 -0.128 0.000 0.856 269 E CB -2.237 27.354 29.700 -0.181 0.000 1.428 269 E HN 0.687 nan 8.360 nan 0.000 0.423 270 F N 0.064 119.993 119.950 -0.035 0.000 2.577 270 F HA 0.363 4.890 4.527 0.000 0.000 0.318 270 F C 0.878 176.661 175.800 -0.029 0.000 1.065 270 F CA -0.485 57.499 58.000 -0.028 0.000 0.929 270 F CB 1.435 40.414 39.000 -0.036 0.000 1.237 270 F HN -0.160 nan 8.300 nan 0.000 0.468 271 S N 1.452 117.265 115.700 0.189 0.000 2.584 271 S HA 0.776 5.246 4.470 0.000 0.000 0.273 271 S C -0.168 174.491 174.600 0.097 0.000 1.311 271 S CA -0.881 57.385 58.200 0.110 0.000 1.034 271 S CB 1.376 64.628 63.200 0.088 0.000 0.939 271 S HN 0.838 nan 8.310 nan 0.000 0.513 272 A N 1.421 124.282 122.820 0.067 0.000 2.351 272 A HA 0.570 4.890 4.320 0.000 0.000 0.257 272 A C 1.176 178.803 177.584 0.072 0.000 1.087 272 A CA -0.168 51.895 52.037 0.042 0.000 0.798 272 A CB 0.603 19.637 19.000 0.056 0.000 1.033 272 A HN 1.004 nan 8.150 nan 0.000 0.488 273 S N 0.648 116.401 115.700 0.088 0.000 2.452 273 S HA 0.462 4.932 4.470 0.000 0.000 0.225 273 S C 0.802 175.517 174.600 0.193 0.000 1.057 273 S CA 1.106 59.402 58.200 0.160 0.000 0.949 273 S CB -0.110 63.234 63.200 0.240 0.000 0.836 273 S HN 1.801 nan 8.310 nan 0.000 0.518 274 G N 0.033 109.004 108.800 0.284 0.000 2.550 274 G HA2 0.553 4.513 3.960 0.000 0.000 0.293 274 G HA3 0.553 4.513 3.960 0.000 0.000 0.293 274 G C -1.958 173.082 174.900 0.233 0.000 1.402 274 G CA -0.823 44.394 45.100 0.195 0.000 0.784 274 G HN 0.289 nan 8.290 nan 0.000 0.482 275 I N 0.508 121.128 120.570 0.083 0.000 2.406 275 I HA 0.404 4.574 4.170 0.000 0.000 0.290 275 I C -0.509 175.597 176.117 -0.018 0.000 0.999 275 I CA -1.029 60.313 61.300 0.070 0.000 1.124 275 I CB 2.241 40.242 38.000 0.002 0.000 1.289 275 I HN 0.108 nan 8.210 nan 0.000 0.441 276 V N 7.643 127.588 119.914 0.052 0.000 2.277 276 V HA 0.403 4.523 4.120 0.000 0.000 0.269 276 V C 0.150 176.282 176.094 0.063 0.000 1.036 276 V CA -0.230 62.061 62.300 -0.015 0.000 0.821 276 V CB 0.685 32.479 31.823 -0.049 0.000 1.052 276 V HN 0.512 nan 8.190 nan 0.000 0.462 277 L N 2.959 124.188 121.223 0.010 0.000 2.335 277 L HA 0.621 4.961 4.340 0.000 0.000 0.268 277 L C 0.406 177.306 176.870 0.050 0.000 1.016 277 L CA -0.741 54.152 54.840 0.089 0.000 0.805 277 L CB 1.389 43.498 42.059 0.084 0.000 1.311 277 L HN 0.451 nan 8.230 nan 0.000 0.456 278 N N 0.723 119.470 118.700 0.077 0.000 2.472 278 N HA 0.174 4.914 4.740 0.000 0.000 0.277 278 N C -2.088 173.457 175.510 0.059 0.000 1.081 278 N CA -1.670 51.406 53.050 0.044 0.000 0.973 278 N CB 1.947 40.455 38.487 0.033 0.000 1.105 278 N HN 0.209 nan 8.380 nan 0.000 0.470 279 P HA -0.218 nan 4.420 nan 0.000 0.219 279 P C 1.224 178.564 177.300 0.066 0.000 1.153 279 P CA 1.533 64.677 63.100 0.073 0.000 0.865 279 P CB 0.270 31.981 31.700 0.018 0.000 0.788 280 R N -0.679 119.830 120.500 0.015 0.000 2.062 280 R HA -0.117 4.223 4.340 0.000 0.000 0.231 280 R C 1.901 178.207 176.300 0.010 0.000 1.136 280 R CA 1.708 57.800 56.100 -0.013 0.000 0.948 280 R CB -0.889 29.390 30.300 -0.035 0.000 0.845 280 R HN 0.255 nan 8.270 nan 0.000 0.430 281 D N -0.157 120.231 120.400 -0.020 0.000 2.104 281 D HA -0.263 4.377 4.640 0.000 0.000 0.194 281 D C 1.585 177.899 176.300 0.022 0.000 0.994 281 D CA 0.958 54.895 54.000 -0.104 0.000 0.830 281 D CB -0.535 40.126 40.800 -0.233 0.000 0.959 281 D HN 0.429 nan 8.370 nan 0.000 0.452 282 W N 1.314 122.541 121.300 -0.123 0.000 2.304 282 W HA -0.339 4.321 4.660 0.000 0.000 0.315 282 W C 2.372 178.786 176.519 -0.175 0.000 1.233 282 W CA 1.676 58.938 57.345 -0.138 0.000 1.261 282 W CB -0.294 29.093 29.460 -0.122 0.000 1.150 282 W HN 0.141 nan 8.180 nan 0.000 0.494 283 H N 0.876 119.760 119.070 -0.311 0.000 2.251 283 H HA -0.226 4.330 4.556 0.000 0.000 0.294 283 H C 2.113 177.205 175.328 -0.394 0.000 1.078 283 H CA 2.810 58.566 56.048 -0.486 0.000 1.246 283 H CB -0.848 28.741 29.762 -0.288 0.000 1.358 283 H HN -0.015 nan 8.280 nan 0.000 0.488 284 N N 0.201 118.797 118.700 -0.174 0.000 2.258 284 N HA -0.161 4.579 4.740 0.000 0.000 0.187 284 N C 2.049 177.427 175.510 -0.220 0.000 1.012 284 N CA 1.556 54.500 53.050 -0.177 0.000 0.870 284 N CB -0.141 38.294 38.487 -0.087 0.000 0.977 284 N HN 0.499 nan 8.380 nan 0.000 0.434 285 I N 0.565 120.972 120.570 -0.272 0.000 2.406 285 I HA -0.127 4.043 4.170 0.000 0.000 0.249 285 I C 2.261 178.045 176.117 -0.556 0.000 1.122 285 I CA 0.493 61.644 61.300 -0.248 0.000 1.431 285 I CB -0.185 37.772 38.000 -0.072 0.000 1.087 285 I HN 0.025 nan 8.210 nan 0.000 0.424 286 A N 0.907 123.150 122.820 -0.962 0.000 1.969 286 A HA -0.059 4.261 4.320 0.000 0.000 0.218 286 A C 1.966 179.284 177.584 -0.443 0.000 1.169 286 A CA 1.047 52.417 52.037 -1.111 0.000 0.635 286 A CB -0.659 17.602 19.000 -1.231 0.000 0.810 286 A HN 0.419 nan 8.150 nan 0.000 0.445 287 L N 0.141 121.170 121.223 -0.324 0.000 2.672 287 L HA 0.229 4.569 4.340 0.000 0.000 0.236 287 L C 0.112 177.058 176.870 0.126 0.000 1.186 287 L CA -0.388 54.451 54.840 -0.001 0.000 0.977 287 L CB -0.571 41.426 42.059 -0.103 0.000 1.203 287 L HN 0.285 nan 8.230 nan 0.000 0.448 288 L N 1.250 122.533 121.223 0.099 0.000 2.416 288 L HA 0.139 4.479 4.340 0.000 0.000 0.272 288 L C 0.249 177.182 176.870 0.104 0.000 1.161 288 L CA 0.428 55.340 54.840 0.120 0.000 0.845 288 L CB 0.633 42.817 42.059 0.209 0.000 1.119 288 L HN 0.240 nan 8.230 nan 0.000 0.464 289 K N 1.761 122.152 120.400 -0.015 0.000 2.295 289 K HA 0.409 4.729 4.320 0.000 0.000 0.239 289 K C -1.162 175.396 176.600 -0.070 0.000 0.991 289 K CA -0.940 55.271 56.287 -0.128 0.000 0.845 289 K CB 1.521 33.866 32.500 -0.258 0.000 1.197 289 K HN 0.553 nan 8.250 nan 0.000 0.441 290 D N -0.862 119.484 120.400 -0.090 0.000 2.440 290 D HA 0.115 4.755 4.640 0.000 0.000 0.258 290 D C 0.353 176.618 176.300 -0.058 0.000 1.092 290 D CA -0.616 53.352 54.000 -0.054 0.000 1.016 290 D CB 0.422 41.192 40.800 -0.049 0.000 1.141 290 D HN 0.257 nan 8.370 nan 0.000 0.552 291 N N -0.192 118.487 118.700 -0.035 0.000 2.513 291 N HA -0.113 4.627 4.740 0.000 0.000 0.187 291 N C 0.688 176.174 175.510 -0.040 0.000 1.056 291 N CA 0.611 53.643 53.050 -0.031 0.000 0.907 291 N CB -0.003 38.474 38.487 -0.017 0.000 0.954 291 N HN 0.455 nan 8.380 nan 0.000 0.445 292 E N -0.767 119.403 120.200 -0.049 0.000 2.340 292 E HA 0.126 4.476 4.350 0.000 0.000 0.194 292 E C 1.241 177.797 176.600 -0.072 0.000 0.996 292 E CA 0.393 56.763 56.400 -0.050 0.000 0.869 292 E CB 0.180 29.856 29.700 -0.041 0.000 0.835 292 E HN 0.380 nan 8.360 nan 0.000 0.493 293 G N 1.403 110.137 108.800 -0.110 0.000 2.184 293 G HA2 -0.192 3.768 3.960 0.000 0.000 0.206 293 G HA3 -0.192 3.768 3.960 0.000 0.000 0.206 293 G C 0.307 175.053 174.900 -0.256 0.000 0.995 293 G CA -0.327 44.671 45.100 -0.170 0.000 0.651 293 G HN -0.002 nan 8.290 nan 0.000 0.511 294 R N -0.392 119.994 120.500 -0.190 0.000 2.528 294 R HA 0.514 4.854 4.340 0.000 0.000 0.271 294 R C -0.379 175.785 176.300 -0.226 0.000 1.056 294 R CA -0.472 55.536 56.100 -0.153 0.000 1.117 294 R CB 0.367 30.636 30.300 -0.053 0.000 1.085 294 R HN 0.238 nan 8.270 nan 0.000 0.530 295 Y N 1.456 121.753 120.300 -0.004 0.000 2.316 295 Y HA 0.069 4.619 4.550 0.000 0.000 0.331 295 Y C 1.847 177.761 175.900 0.024 0.000 1.083 295 Y CA -0.502 57.609 58.100 0.018 0.000 1.206 295 Y CB 0.655 39.124 38.460 0.016 0.000 1.195 295 Y HN 0.345 nan 8.280 nan 0.000 0.497 296 I N 1.472 122.143 120.570 0.169 0.000 2.226 296 I HA -0.265 3.905 4.170 0.000 0.000 0.245 296 I C 1.283 177.362 176.117 -0.063 0.000 1.100 296 I CA 1.692 62.984 61.300 -0.013 0.000 1.374 296 I CB -0.953 36.953 38.000 -0.156 0.000 1.057 296 I HN 0.571 nan 8.210 nan 0.000 0.413 297 F N 0.314 120.261 119.950 -0.005 0.000 2.490 297 F HA 0.350 4.877 4.527 0.000 0.000 0.280 297 F C 2.458 178.254 175.800 -0.008 0.000 1.030 297 F CA 0.268 58.250 58.000 -0.030 0.000 1.367 297 F CB -1.611 37.345 39.000 -0.072 0.000 1.131 297 F HN -0.029 nan 8.300 nan 0.000 0.632 298 G N 0.080 109.032 108.800 0.254 0.000 2.942 298 G HA2 0.188 4.148 3.960 0.000 0.000 0.199 298 G HA3 0.188 4.148 3.960 0.000 0.000 0.199 298 G C 0.988 175.887 174.900 -0.002 0.000 1.440 298 G CA 0.846 45.970 45.100 0.040 0.000 0.815 298 G HN 0.882 nan 8.290 nan 0.000 0.675 299 G N -0.115 108.711 108.800 0.042 0.000 2.587 299 G HA2 0.036 3.996 3.960 0.000 0.000 0.274 299 G HA3 0.036 3.996 3.960 0.000 0.000 0.274 299 G C -0.692 174.152 174.900 -0.092 0.000 1.046 299 G CA 0.275 45.418 45.100 0.071 0.000 1.308 299 G HN 0.531 nan 8.290 nan 0.000 0.529 300 P HA -0.372 nan 4.420 nan 0.000 0.237 300 P C 1.970 179.127 177.300 -0.239 0.000 1.068 300 P CA 2.318 65.260 63.100 -0.264 0.000 0.994 300 P CB -0.034 31.602 31.700 -0.107 0.000 0.698 301 Q N -1.436 118.273 119.800 -0.151 0.000 2.118 301 Q HA -0.016 4.324 4.340 0.000 0.000 0.211 301 Q C 0.922 176.820 176.000 -0.171 0.000 0.998 301 Q CA 1.980 57.706 55.803 -0.128 0.000 0.872 301 Q CB -0.531 28.163 28.738 -0.075 0.000 0.925 301 Q HN 0.481 nan 8.270 nan 0.000 0.414 302 A N -2.086 120.616 122.820 -0.197 0.000 2.608 302 A HA 0.536 4.856 4.320 0.000 0.000 0.292 302 A C -1.355 176.117 177.584 -0.187 0.000 1.066 302 A CA -0.885 51.024 52.037 -0.213 0.000 0.676 302 A CB 0.248 19.197 19.000 -0.086 0.000 1.277 302 A HN 0.132 nan 8.150 nan 0.000 0.413 303 F N 1.128 121.011 119.950 -0.113 0.000 2.506 303 F HA 0.331 4.858 4.527 0.000 0.000 0.351 303 F C 1.749 177.496 175.800 -0.088 0.000 1.136 303 F CA 1.081 58.994 58.000 -0.144 0.000 1.298 303 F CB 1.096 40.014 39.000 -0.137 0.000 1.145 303 F HN 0.654 nan 8.300 nan 0.000 0.593 304 T N 2.023 116.660 114.554 0.138 0.000 2.813 304 T HA 0.187 4.537 4.350 0.000 0.000 0.297 304 T C 0.232 175.013 174.700 0.135 0.000 1.036 304 T CA -0.875 61.296 62.100 0.119 0.000 1.044 304 T CB 0.394 69.357 68.868 0.158 0.000 0.993 304 T HN 0.689 nan 8.240 nan 0.000 0.535 305 S N 2.982 118.775 115.700 0.156 0.000 2.596 305 S HA 0.187 4.657 4.470 0.000 0.000 0.260 305 S C 0.477 175.231 174.600 0.257 0.000 1.336 305 S CA -0.806 57.492 58.200 0.164 0.000 0.993 305 S CB 0.186 63.458 63.200 0.121 0.000 0.923 305 S HN 0.749 nan 8.310 nan 0.000 0.567 306 N N 1.013 119.839 118.700 0.210 0.000 3.243 306 N HA 0.267 5.007 4.740 0.000 0.000 0.310 306 N C -0.921 174.596 175.510 0.011 0.000 1.313 306 N CA 0.290 53.438 53.050 0.163 0.000 1.204 306 N CB -0.645 37.846 38.487 0.007 0.000 1.483 306 N HN 0.542 nan 8.380 nan 0.000 0.553 307 I N 0.986 121.627 120.570 0.119 0.000 2.500 307 I HA 0.305 4.475 4.170 0.000 0.000 0.286 307 I C -0.624 175.575 176.117 0.136 0.000 1.063 307 I CA -0.352 60.990 61.300 0.070 0.000 1.062 307 I CB 2.079 40.130 38.000 0.083 0.000 1.223 307 I HN -0.027 nan 8.210 nan 0.000 0.435 308 M N 6.011 125.652 119.600 0.069 0.000 2.393 308 M HA 0.345 4.825 4.480 0.000 0.000 0.316 308 M C -1.072 175.293 176.300 0.108 0.000 1.087 308 M CA -0.106 55.232 55.300 0.062 0.000 0.937 308 M CB 1.639 34.288 32.600 0.082 0.000 1.668 308 M HN 0.670 nan 8.290 nan 0.000 0.438 309 W N 4.170 125.542 121.300 0.121 0.000 5.950 309 W HA -0.233 4.427 4.660 0.000 0.000 0.383 309 W C 1.081 177.633 176.519 0.055 0.000 1.418 309 W CA 0.689 58.074 57.345 0.066 0.000 0.994 309 W CB -2.056 27.436 29.460 0.052 0.000 2.552 309 W HN 1.153 nan 8.180 nan 0.000 1.551 310 G N -1.629 107.309 108.800 0.229 0.000 2.205 310 G HA2 -0.331 3.629 3.960 0.000 0.000 0.261 310 G HA3 -0.331 3.629 3.960 0.000 0.000 0.261 310 G C 0.113 175.089 174.900 0.127 0.000 0.980 310 G CA 0.333 45.529 45.100 0.159 0.000 0.632 310 G HN 0.372 nan 8.290 nan 0.000 0.533 311 L N 0.616 121.920 121.223 0.136 0.000 2.330 311 L HA 0.566 4.906 4.340 0.000 0.000 0.271 311 L C -2.177 174.719 176.870 0.043 0.000 1.013 311 L CA -2.522 52.375 54.840 0.095 0.000 0.816 311 L CB 1.914 44.043 42.059 0.117 0.000 1.287 311 L HN -0.150 nan 8.230 nan 0.000 0.435 312 P HA 0.177 nan 4.420 nan 0.000 0.274 312 P C -1.130 176.103 177.300 -0.112 0.000 1.246 312 P CA -0.325 62.752 63.100 -0.039 0.000 0.795 312 P CB 0.979 32.663 31.700 -0.026 0.000 1.006 313 V N 2.306 122.085 119.914 -0.225 0.000 2.444 313 V HA 0.245 4.365 4.120 0.000 0.000 0.294 313 V C -0.170 175.711 176.094 -0.354 0.000 1.022 313 V CA -0.607 61.456 62.300 -0.395 0.000 0.850 313 V CB 2.062 33.367 31.823 -0.863 0.000 0.992 313 V HN 0.193 nan 8.190 nan 0.000 0.426 314 V N 8.285 128.031 119.914 -0.280 0.000 2.328 314 V HA 0.414 4.534 4.120 0.000 0.000 0.278 314 V C -2.373 173.592 176.094 -0.216 0.000 1.021 314 V CA -1.678 60.488 62.300 -0.222 0.000 0.838 314 V CB 2.100 33.806 31.823 -0.194 0.000 0.999 314 V HN 0.780 nan 8.190 nan 0.000 0.447 315 P HA 0.396 nan 4.420 nan 0.000 0.253 315 P C -0.572 176.690 177.300 -0.063 0.000 1.667 315 P CA -0.256 62.772 63.100 -0.120 0.000 1.118 315 P CB 0.767 32.415 31.700 -0.087 0.000 1.595 316 T N 2.428 116.949 114.554 -0.056 0.000 2.856 316 T HA 0.243 4.593 4.350 0.000 0.000 0.283 316 T C 1.263 175.949 174.700 -0.024 0.000 1.008 316 T CA -0.642 61.433 62.100 -0.042 0.000 0.997 316 T CB 1.751 70.585 68.868 -0.058 0.000 0.992 316 T HN 0.161 nan 8.240 nan 0.000 0.454 317 K N 1.539 121.929 120.400 -0.018 0.000 2.209 317 K HA -0.051 4.269 4.320 0.000 0.000 0.204 317 K C 2.368 178.959 176.600 -0.015 0.000 1.048 317 K CA 0.929 57.209 56.287 -0.012 0.000 0.940 317 K CB -0.137 32.357 32.500 -0.010 0.000 0.729 317 K HN 0.630 nan 8.250 nan 0.000 0.451 318 A N 1.444 124.249 122.820 -0.025 0.000 1.986 318 A HA -0.200 4.120 4.320 0.000 0.000 0.220 318 A C 1.407 178.981 177.584 -0.017 0.000 1.171 318 A CA 1.078 53.097 52.037 -0.028 0.000 0.640 318 A CB -0.337 18.638 19.000 -0.042 0.000 0.811 318 A HN 0.258 nan 8.150 nan 0.000 0.451 319 Q N 0.425 120.219 119.800 -0.010 0.000 2.296 319 Q HA 0.511 4.851 4.340 0.000 0.000 0.263 319 Q C -0.037 175.974 176.000 0.018 0.000 1.026 319 Q CA 0.395 56.204 55.803 0.009 0.000 0.912 319 Q CB 0.376 29.129 28.738 0.024 0.000 1.198 319 Q HN 0.502 nan 8.270 nan 0.000 0.407 320 A N 4.020 126.850 122.820 0.018 0.000 2.584 320 A HA 0.384 4.704 4.320 0.000 0.000 0.239 320 A C 0.189 177.792 177.584 0.032 0.000 1.043 320 A CA 0.380 52.428 52.037 0.018 0.000 0.756 320 A CB -0.329 18.680 19.000 0.014 0.000 0.963 320 A HN 0.996 nan 8.150 nan 0.000 0.511 321 A N 2.177 125.009 122.820 0.021 0.000 2.546 321 A HA 0.475 4.795 4.320 0.000 0.000 0.243 321 A C 1.732 179.340 177.584 0.038 0.000 1.063 321 A CA 0.895 52.944 52.037 0.019 0.000 0.757 321 A CB -0.673 18.329 19.000 0.003 0.000 0.991 321 A HN 2.796 nan 8.150 nan 0.000 0.503 322 G N 1.953 110.783 108.800 0.050 0.000 2.195 322 G HA2 -0.185 3.775 3.960 0.000 0.000 0.246 322 G HA3 -0.185 3.775 3.960 0.000 0.000 0.246 322 G C 0.402 175.450 174.900 0.246 0.000 0.984 322 G CA 0.525 45.696 45.100 0.119 0.000 0.633 322 G HN 1.247 nan 8.290 nan 0.000 0.525 323 T N 1.228 115.889 114.554 0.178 0.000 2.855 323 T HA 0.676 5.026 4.350 0.000 0.000 0.281 323 T C -0.539 174.304 174.700 0.237 0.000 1.007 323 T CA 0.161 62.330 62.100 0.115 0.000 1.009 323 T CB 1.509 70.389 68.868 0.021 0.000 0.983 323 T HN 0.993 nan 8.240 nan 0.000 0.455 324 F N -0.517 119.531 119.950 0.163 0.000 2.576 324 F HA 0.828 5.355 4.527 0.000 0.000 0.313 324 F C -0.696 175.154 175.800 0.082 0.000 1.078 324 F CA -1.027 57.063 58.000 0.150 0.000 0.921 324 F CB 1.289 40.413 39.000 0.206 0.000 1.232 324 F HN 0.343 nan 8.300 nan 0.000 0.459 325 T N 3.051 117.846 114.554 0.401 0.000 2.890 325 T HA 0.612 4.962 4.350 0.000 0.000 0.295 325 T C -1.243 173.702 174.700 0.408 0.000 0.993 325 T CA -0.567 61.734 62.100 0.334 0.000 0.979 325 T CB 1.438 70.458 68.868 0.254 0.000 0.967 325 T HN 0.617 nan 8.240 nan 0.000 0.441 326 V N 2.571 122.696 119.914 0.351 0.000 2.604 326 V HA 0.991 5.111 4.120 0.000 0.000 0.305 326 V C 0.459 176.573 176.094 0.032 0.000 1.043 326 V CA -0.227 62.228 62.300 0.258 0.000 0.888 326 V CB 1.787 33.729 31.823 0.199 0.000 0.995 326 V HN 1.128 nan 8.190 nan 0.000 0.429 327 G N 2.425 111.100 108.800 -0.209 0.000 2.488 327 G HA2 0.523 4.483 3.960 0.000 0.000 0.301 327 G HA3 0.523 4.483 3.960 0.000 0.000 0.301 327 G C -0.279 174.232 174.900 -0.649 0.000 1.339 327 G CA 0.018 44.742 45.100 -0.626 0.000 0.803 327 G HN 0.974 nan 8.290 nan 0.000 0.482 328 G N -0.287 108.187 108.800 -0.543 0.000 4.420 328 G HA2 0.462 4.422 3.960 0.000 0.000 0.299 328 G HA3 0.462 4.422 3.960 0.000 0.000 0.299 328 G C 0.910 175.648 174.900 -0.272 0.000 1.343 328 G CA -0.278 44.663 45.100 -0.265 0.000 1.272 328 G HN 0.385 nan 8.290 nan 0.000 0.610 329 F N 1.772 121.702 119.950 -0.034 0.000 2.064 329 F HA -0.356 4.171 4.527 0.000 0.000 0.292 329 F C 2.660 178.411 175.800 -0.082 0.000 1.107 329 F CA 1.878 59.846 58.000 -0.054 0.000 1.243 329 F CB -0.206 38.770 39.000 -0.040 0.000 0.949 329 F HN 0.445 nan 8.300 nan 0.000 0.506 330 D N -0.145 120.328 120.400 0.122 0.000 2.417 330 D HA -0.221 4.419 4.640 0.000 0.000 0.225 330 D C 1.350 177.635 176.300 -0.025 0.000 0.983 330 D CA 1.351 55.368 54.000 0.029 0.000 0.949 330 D CB -0.480 40.344 40.800 0.040 0.000 0.879 330 D HN 0.442 nan 8.370 nan 0.000 0.520 331 M N -1.117 118.444 119.600 -0.065 0.000 2.414 331 M HA 0.357 4.837 4.480 0.000 0.000 0.393 331 M C 0.904 177.084 176.300 -0.200 0.000 1.055 331 M CA -0.079 55.161 55.300 -0.100 0.000 0.937 331 M CB 1.602 34.162 32.600 -0.067 0.000 1.631 331 M HN 0.134 nan 8.290 nan 0.000 0.567 332 A N -0.248 122.447 122.820 -0.208 0.000 2.074 332 A HA 0.459 4.779 4.320 0.000 0.000 0.200 332 A C 0.746 178.188 177.584 -0.237 0.000 1.335 332 A CA 0.370 52.273 52.037 -0.223 0.000 0.922 332 A CB 0.560 19.420 19.000 -0.235 0.000 0.972 332 A HN 0.255 nan 8.150 nan 0.000 0.475 333 S N -0.993 114.543 115.700 -0.275 0.000 2.595 333 S HA 0.643 5.113 4.470 0.000 0.000 0.281 333 S C -0.915 173.385 174.600 -0.500 0.000 1.117 333 S CA -0.570 57.379 58.200 -0.420 0.000 0.873 333 S CB 1.874 64.979 63.200 -0.159 0.000 1.108 333 S HN 0.473 nan 8.310 nan 0.000 0.477 334 Q N 0.995 120.440 119.800 -0.591 0.000 2.359 334 Q HA 0.648 4.988 4.340 0.000 0.000 0.274 334 Q C -1.965 173.808 176.000 -0.378 0.000 1.074 334 Q CA -0.640 54.863 55.803 -0.500 0.000 0.810 334 Q CB 1.775 30.161 28.738 -0.586 0.000 1.342 334 Q HN 0.516 nan 8.270 nan 0.000 0.427 335 V N 2.991 122.671 119.914 -0.390 0.000 2.407 335 V HA 0.390 4.510 4.120 0.000 0.000 0.278 335 V C -1.127 174.766 176.094 -0.334 0.000 1.037 335 V CA -0.322 61.837 62.300 -0.234 0.000 0.900 335 V CB 0.738 32.463 31.823 -0.164 0.000 0.983 335 V HN 0.683 nan 8.190 nan 0.000 0.459 336 W N 2.739 124.017 121.300 -0.036 0.000 2.318 336 W HA 0.462 5.122 4.660 0.000 0.000 0.315 336 W C -0.048 176.467 176.519 -0.005 0.000 1.033 336 W CA -0.586 56.755 57.345 -0.007 0.000 1.275 336 W CB 0.959 30.430 29.460 0.018 0.000 1.250 336 W HN 0.459 nan 8.180 nan 0.000 0.421 337 D N 2.546 123.039 120.400 0.155 0.000 2.277 337 D HA 0.104 4.744 4.640 0.000 0.000 0.249 337 D C 1.128 177.502 176.300 0.124 0.000 1.134 337 D CA -0.143 53.916 54.000 0.098 0.000 0.863 337 D CB 1.917 42.741 40.800 0.041 0.000 1.143 337 D HN 0.309 nan 8.370 nan 0.000 0.458 338 R N 2.777 123.335 120.500 0.097 0.000 2.167 338 R HA 0.223 4.563 4.340 0.000 0.000 0.201 338 R C 0.082 176.416 176.300 0.057 0.000 1.024 338 R CA 0.645 56.793 56.100 0.081 0.000 1.053 338 R CB 0.431 30.770 30.300 0.066 0.000 0.987 338 R HN 0.462 nan 8.270 nan 0.000 0.493 339 M N 1.519 121.147 119.600 0.048 0.000 2.206 339 M HA 0.289 4.769 4.480 0.000 0.000 0.272 339 M C -1.675 174.644 176.300 0.032 0.000 1.012 339 M CA -0.727 54.596 55.300 0.037 0.000 0.986 339 M CB 1.762 34.382 32.600 0.034 0.000 1.740 339 M HN 0.025 nan 8.290 nan 0.000 0.472 340 D N 3.137 123.554 120.400 0.028 0.000 2.423 340 D HA 0.192 4.832 4.640 0.000 0.000 0.238 340 D C 0.164 176.478 176.300 0.024 0.000 1.142 340 D CA 0.378 54.391 54.000 0.022 0.000 0.884 340 D CB 1.110 41.922 40.800 0.019 0.000 1.199 340 D HN 0.771 nan 8.370 nan 0.000 0.438 341 A N 2.382 125.215 122.820 0.021 0.000 2.566 341 A HA 0.283 4.603 4.320 0.000 0.000 0.245 341 A C 0.289 177.893 177.584 0.034 0.000 1.056 341 A CA 0.447 52.501 52.037 0.028 0.000 0.757 341 A CB 0.043 19.057 19.000 0.023 0.000 0.979 341 A HN 0.467 nan 8.150 nan 0.000 0.508 342 T N 1.308 115.888 114.554 0.043 0.000 2.896 342 T HA 0.564 4.914 4.350 0.000 0.000 0.297 342 T C -0.809 173.922 174.700 0.052 0.000 1.108 342 T CA -0.495 61.630 62.100 0.042 0.000 1.004 342 T CB 1.734 70.623 68.868 0.035 0.000 1.159 342 T HN 0.559 nan 8.240 nan 0.000 0.499 343 V N 1.935 121.876 119.914 0.045 0.000 2.487 343 V HA 0.552 4.672 4.120 0.000 0.000 0.298 343 V C -0.299 175.818 176.094 0.040 0.000 1.028 343 V CA -0.710 61.619 62.300 0.048 0.000 0.860 343 V CB 1.653 33.502 31.823 0.042 0.000 0.991 343 V HN 0.844 nan 8.190 nan 0.000 0.427 344 E N 2.525 122.750 120.200 0.042 0.000 2.312 344 E HA 0.794 5.144 4.350 0.000 0.000 0.267 344 E C -1.637 174.983 176.600 0.034 0.000 0.894 344 E CA -0.766 55.654 56.400 0.032 0.000 0.773 344 E CB 2.955 32.670 29.700 0.026 0.000 1.241 344 E HN 0.451 nan 8.360 nan 0.000 0.432 345 V N 0.950 120.880 119.914 0.026 0.000 2.735 345 V HA 0.512 4.632 4.120 0.000 0.000 0.310 345 V C -0.595 175.508 176.094 0.016 0.000 1.061 345 V CA -0.760 61.557 62.300 0.028 0.000 0.913 345 V CB 1.855 33.697 31.823 0.032 0.000 1.005 345 V HN 0.595 nan 8.190 nan 0.000 0.428 346 S N 2.908 118.616 115.700 0.013 0.000 2.557 346 S HA 0.543 5.013 4.470 0.000 0.000 0.291 346 S C 0.395 175.005 174.600 0.016 0.000 1.116 346 S CA -0.712 57.488 58.200 0.000 0.000 0.992 346 S CB 1.881 65.066 63.200 -0.025 0.000 1.028 346 S HN 0.720 nan 8.310 nan 0.000 0.484 347 R N 2.195 122.708 120.500 0.022 0.000 2.237 347 R HA 0.186 4.526 4.340 0.000 0.000 0.195 347 R C 0.725 177.072 176.300 0.077 0.000 0.956 347 R CA 0.545 56.684 56.100 0.065 0.000 1.029 347 R CB 0.207 30.559 30.300 0.088 0.000 0.972 347 R HN 0.696 nan 8.270 nan 0.000 0.493 348 E N 0.745 120.944 120.200 -0.001 0.000 2.481 348 E HA -0.018 4.332 4.350 0.000 0.000 0.198 348 E C -0.526 176.061 176.600 -0.021 0.000 1.027 348 E CA -0.242 56.140 56.400 -0.030 0.000 0.900 348 E CB 0.253 29.870 29.700 -0.137 0.000 0.993 348 E HN 0.098 nan 8.360 nan 0.000 0.482 349 D N 2.399 122.782 120.400 -0.028 0.000 2.502 349 D HA -0.095 4.545 4.640 0.000 0.000 0.249 349 D C 0.384 176.655 176.300 -0.048 0.000 1.188 349 D CA 0.455 54.419 54.000 -0.062 0.000 0.890 349 D CB 0.221 40.962 40.800 -0.099 0.000 1.140 349 D HN 0.107 nan 8.370 nan 0.000 0.505 350 R N 2.124 122.594 120.500 -0.051 0.000 3.548 350 R HA -0.280 4.060 4.340 0.000 0.000 0.584 350 R C -0.064 176.239 176.300 0.006 0.000 0.241 350 R CA 1.149 57.229 56.100 -0.033 0.000 1.804 350 R CB -1.399 28.867 30.300 -0.057 0.000 0.899 350 R HN 0.590 nan 8.270 nan 0.000 0.609 351 D N 0.732 121.139 120.400 0.011 0.000 2.736 351 D HA 0.026 4.666 4.640 0.000 0.000 0.228 351 D C -0.099 176.227 176.300 0.044 0.000 1.077 351 D CA 0.175 54.195 54.000 0.035 0.000 1.096 351 D CB -0.151 40.664 40.800 0.024 0.000 1.138 351 D HN 0.400 nan 8.370 nan 0.000 0.461 352 N N -0.169 118.573 118.700 0.070 0.000 2.513 352 N HA 0.056 4.796 4.740 0.000 0.000 0.196 352 N C 0.885 176.470 175.510 0.125 0.000 1.041 352 N CA -0.075 53.023 53.050 0.079 0.000 0.916 352 N CB -0.426 38.104 38.487 0.071 0.000 1.172 352 N HN 0.188 nan 8.380 nan 0.000 0.444 353 F N 1.691 121.636 119.950 -0.009 0.000 2.115 353 F HA -0.142 4.385 4.527 0.000 0.000 0.300 353 F C 1.579 177.378 175.800 -0.003 0.000 1.092 353 F CA 1.170 59.167 58.000 -0.006 0.000 1.245 353 F CB -0.305 38.690 39.000 -0.008 0.000 0.995 353 F HN -0.142 nan 8.300 nan 0.000 0.481 354 V N -0.595 119.330 119.914 0.018 0.000 3.573 354 V HA -0.075 4.045 4.120 0.000 0.000 0.270 354 V C 1.512 177.563 176.094 -0.072 0.000 1.221 354 V CA 1.093 63.343 62.300 -0.084 0.000 1.163 354 V CB -0.646 31.179 31.823 0.003 0.000 0.847 354 V HN 0.232 nan 8.190 nan 0.000 0.468 355 K N -0.015 120.361 120.400 -0.041 0.000 2.447 355 K HA 0.259 4.579 4.320 0.000 0.000 0.205 355 K C -0.130 176.452 176.600 -0.031 0.000 1.059 355 K CA -0.253 56.018 56.287 -0.027 0.000 1.065 355 K CB 0.390 32.892 32.500 0.003 0.000 0.885 355 K HN 0.353 nan 8.250 nan 0.000 0.545 356 N N 1.529 120.194 118.700 -0.058 0.000 2.641 356 N HA -0.214 4.526 4.740 0.000 0.000 0.267 356 N C -0.903 174.606 175.510 -0.000 0.000 1.087 356 N CA 0.970 53.993 53.050 -0.045 0.000 0.731 356 N CB -0.562 37.893 38.487 -0.052 0.000 0.886 356 N HN 0.185 nan 8.380 nan 0.000 0.547 357 M N 0.653 120.268 119.600 0.025 0.000 2.593 357 M HA 0.628 5.108 4.480 0.000 0.000 0.290 357 M C -1.459 174.876 176.300 0.059 0.000 1.244 357 M CA -0.621 54.705 55.300 0.043 0.000 0.857 357 M CB 1.852 34.479 32.600 0.046 0.000 1.738 357 M HN 0.144 nan 8.290 nan 0.000 0.461 358 L N 0.348 121.608 121.223 0.062 0.000 2.333 358 L HA 0.839 5.179 4.340 0.000 0.000 0.263 358 L C -0.915 176.001 176.870 0.077 0.000 1.014 358 L CA -0.109 54.770 54.840 0.064 0.000 0.820 358 L CB 2.807 44.902 42.059 0.060 0.000 1.352 358 L HN 0.725 nan 8.230 nan 0.000 0.421 359 T N 3.071 117.666 114.554 0.067 0.000 2.881 359 T HA 0.624 4.974 4.350 0.000 0.000 0.291 359 T C -0.567 174.189 174.700 0.094 0.000 0.990 359 T CA -0.193 61.963 62.100 0.093 0.000 0.976 359 T CB 0.839 69.711 68.868 0.007 0.000 0.970 359 T HN 0.254 nan 8.240 nan 0.000 0.438 360 I N 4.127 124.779 120.570 0.137 0.000 2.339 360 I HA 0.452 4.622 4.170 0.000 0.000 0.290 360 I C -0.833 175.367 176.117 0.139 0.000 0.994 360 I CA -0.933 60.428 61.300 0.101 0.000 1.191 360 I CB 1.520 39.560 38.000 0.066 0.000 1.343 360 I HN 0.323 nan 8.210 nan 0.000 0.458 361 L N 7.802 129.093 121.223 0.114 0.000 2.334 361 L HA 0.644 4.984 4.340 0.000 0.000 0.276 361 L C -1.132 175.805 176.870 0.113 0.000 1.014 361 L CA -0.175 54.753 54.840 0.146 0.000 0.815 361 L CB 1.742 43.870 42.059 0.116 0.000 1.268 361 L HN 0.733 nan 8.230 nan 0.000 0.428 362 C N 5.585 124.978 119.300 0.155 0.000 2.432 362 C HA 0.801 5.261 4.460 0.000 0.000 0.334 362 C C -0.751 174.360 174.990 0.201 0.000 1.155 362 C CA -0.182 58.937 59.018 0.168 0.000 1.335 362 C CB 0.388 28.246 27.740 0.196 0.000 1.964 362 C HN 1.011 nan 8.230 nan 0.000 0.444 363 E N 4.024 124.299 120.200 0.124 0.000 2.445 363 E HA 0.779 5.129 4.350 0.000 0.000 0.273 363 E C -1.489 175.146 176.600 0.058 0.000 0.961 363 E CA -0.637 55.819 56.400 0.094 0.000 0.807 363 E CB 2.253 32.005 29.700 0.086 0.000 1.362 363 E HN 0.729 nan 8.360 nan 0.000 0.453 364 E N 0.637 120.861 120.200 0.040 0.000 2.388 364 E HA 0.351 4.701 4.350 0.000 0.000 0.280 364 E C -1.514 175.102 176.600 0.026 0.000 1.019 364 E CA -0.797 55.619 56.400 0.027 0.000 0.806 364 E CB 2.049 31.756 29.700 0.013 0.000 1.246 364 E HN 0.521 nan 8.360 nan 0.000 0.443 365 R N 3.168 123.686 120.500 0.030 0.000 2.388 365 R HA 0.498 4.838 4.340 0.000 0.000 0.314 365 R C -0.553 175.774 176.300 0.044 0.000 0.959 365 R CA -0.488 55.633 56.100 0.035 0.000 0.851 365 R CB 1.165 31.487 30.300 0.037 0.000 1.168 365 R HN 0.407 nan 8.270 nan 0.000 0.472 366 L N 1.127 122.376 121.223 0.043 0.000 2.260 366 L HA 0.924 5.264 4.340 0.000 0.000 0.265 366 L C -0.388 176.528 176.870 0.078 0.000 1.015 366 L CA -1.155 53.720 54.840 0.058 0.000 0.826 366 L CB 1.993 44.073 42.059 0.034 0.000 1.373 366 L HN 0.669 nan 8.230 nan 0.000 0.450 367 A N 1.469 124.354 122.820 0.109 0.000 2.530 367 A HA 0.606 4.926 4.320 0.000 0.000 0.297 367 A C -2.031 175.645 177.584 0.153 0.000 1.059 367 A CA -0.313 51.802 52.037 0.130 0.000 0.782 367 A CB 1.386 20.483 19.000 0.161 0.000 1.301 367 A HN 0.383 nan 8.150 nan 0.000 0.394 368 L N 2.458 123.733 121.223 0.087 0.000 2.325 368 L HA 0.852 5.192 4.340 0.000 0.000 0.281 368 L C 0.185 177.016 176.870 -0.065 0.000 1.004 368 L CA -0.147 54.685 54.840 -0.013 0.000 0.823 368 L CB 1.297 43.315 42.059 -0.069 0.000 1.236 368 L HN 1.135 nan 8.230 nan 0.000 0.415 369 A N 4.028 126.806 122.820 -0.069 0.000 2.312 369 A HA 0.661 4.981 4.320 0.000 0.000 0.326 369 A C -0.918 176.428 177.584 -0.397 0.000 1.172 369 A CA -0.451 51.592 52.037 0.010 0.000 0.821 369 A CB 0.402 19.627 19.000 0.373 0.000 1.166 369 A HN 0.752 nan 8.150 nan 0.000 0.493 370 H N 3.046 122.198 119.070 0.136 0.000 2.786 370 H HA 0.220 4.776 4.556 0.000 0.000 0.284 370 H C -0.111 175.296 175.328 0.131 0.000 1.104 370 H CA -0.116 55.952 56.048 0.034 0.000 1.339 370 H CB 0.375 30.184 29.762 0.079 0.000 1.427 370 H HN 0.867 nan 8.280 nan 0.000 0.497 371 Y N 1.540 121.770 120.300 -0.116 0.000 2.109 371 Y HA 0.013 4.563 4.550 0.000 0.000 0.281 371 Y C 0.984 176.825 175.900 -0.099 0.000 1.113 371 Y CA 0.280 58.233 58.100 -0.244 0.000 1.098 371 Y CB 0.444 38.739 38.460 -0.276 0.000 0.996 371 Y HN 0.036 nan 8.280 nan 0.000 0.485 372 R N 0.969 121.495 120.500 0.044 0.000 2.272 372 R HA 0.193 4.533 4.340 0.000 0.000 0.323 372 R C -2.470 173.786 176.300 -0.073 0.000 1.002 372 R CA -1.588 54.478 56.100 -0.056 0.000 0.900 372 R CB 0.995 31.152 30.300 -0.238 0.000 1.151 372 R HN 0.123 nan 8.270 nan 0.000 0.507 373 P HA -0.061 nan 4.420 nan 0.000 0.219 373 P C 0.769 178.026 177.300 -0.071 0.000 1.150 373 P CA 1.021 64.092 63.100 -0.049 0.000 0.814 373 P CB 0.343 32.030 31.700 -0.021 0.000 0.787 374 T N -1.088 113.433 114.554 -0.055 0.000 3.139 374 T HA -0.010 4.340 4.350 0.000 0.000 0.267 374 T C 1.610 176.266 174.700 -0.074 0.000 1.164 374 T CA 1.150 63.221 62.100 -0.048 0.000 1.075 374 T CB -0.565 68.295 68.868 -0.014 0.000 0.904 374 T HN 0.080 nan 8.240 nan 0.000 0.540 375 A N 0.555 123.295 122.820 -0.134 0.000 2.275 375 A HA 0.457 4.777 4.320 0.000 0.000 0.212 375 A C 0.725 178.172 177.584 -0.228 0.000 1.201 375 A CA -0.056 51.869 52.037 -0.187 0.000 0.843 375 A CB 0.028 18.840 19.000 -0.314 0.000 0.873 375 A HN 0.511 nan 8.150 nan 0.000 0.492 376 I N 0.302 120.762 120.570 -0.185 0.000 2.569 376 I HA 0.487 4.657 4.170 0.000 0.000 0.296 376 I C -1.066 175.006 176.117 -0.075 0.000 1.028 376 I CA -0.707 60.477 61.300 -0.194 0.000 1.082 376 I CB 2.079 39.969 38.000 -0.182 0.000 1.264 376 I HN -0.015 nan 8.210 nan 0.000 0.429 377 I N 4.987 125.550 120.570 -0.011 0.000 2.582 377 I HA 0.405 4.575 4.170 0.000 0.000 0.292 377 I C -0.627 175.538 176.117 0.079 0.000 1.066 377 I CA -0.712 60.627 61.300 0.065 0.000 1.053 377 I CB 2.371 40.460 38.000 0.148 0.000 1.241 377 I HN 0.486 nan 8.210 nan 0.000 0.421 378 K N 4.179 124.576 120.400 -0.006 0.000 2.292 378 K HA 0.824 5.144 4.320 0.000 0.000 0.257 378 K C -0.801 175.576 176.600 -0.371 0.000 0.940 378 K CA -0.394 55.796 56.287 -0.161 0.000 0.811 378 K CB 2.220 34.656 32.500 -0.106 0.000 1.120 378 K HN 0.871 nan 8.250 nan 0.000 0.428 379 G N 0.915 109.082 108.800 -1.055 0.000 2.694 379 G HA2 0.508 4.468 3.960 0.000 0.000 0.290 379 G HA3 0.508 4.468 3.960 0.000 0.000 0.290 379 G C -1.466 172.762 174.900 -1.120 0.000 1.386 379 G CA -0.498 43.815 45.100 -1.312 0.000 0.872 379 G HN 0.427 nan 8.290 nan 0.000 0.475 380 T N 0.899 115.149 114.554 -0.507 0.000 2.881 380 T HA 0.409 4.759 4.350 0.000 0.000 0.291 380 T C -0.882 173.860 174.700 0.071 0.000 0.990 380 T CA -0.199 61.834 62.100 -0.111 0.000 0.976 380 T CB 0.715 69.567 68.868 -0.025 0.000 0.970 380 T HN 0.274 nan 8.240 nan 0.000 0.438 381 F N 2.257 122.300 119.950 0.155 0.000 2.541 381 F HA 0.261 4.788 4.527 0.000 0.000 0.378 381 F C 1.333 177.196 175.800 0.105 0.000 1.068 381 F CA -0.111 57.987 58.000 0.164 0.000 1.199 381 F CB 0.479 39.573 39.000 0.157 0.000 1.091 381 F HN 0.364 nan 8.300 nan 0.000 0.555 382 S N 3.173 119.011 115.700 0.230 0.000 2.488 382 S HA 0.646 5.116 4.470 0.000 0.000 0.310 382 S C -0.560 174.130 174.600 0.150 0.000 1.093 382 S CA -0.292 58.005 58.200 0.162 0.000 1.129 382 S CB -0.396 62.876 63.200 0.120 0.000 0.989 382 S HN 0.754 nan 8.310 nan 0.000 0.479 383 S N 2.395 118.179 115.700 0.139 0.000 2.615 383 S HA 0.948 5.418 4.470 0.000 0.000 0.268 383 S C -0.313 174.338 174.600 0.084 0.000 1.146 383 S CA -0.433 57.833 58.200 0.110 0.000 0.818 383 S CB 1.147 64.423 63.200 0.125 0.000 1.111 383 S HN 1.075 nan 8.310 nan 0.000 0.465 384 G N 0.000 108.840 108.800 0.067 0.000 5.446 384 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 384 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 384 G CA 0.000 nan 45.100 nan 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925