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 2fs3_1_E DATA FIRST_RESID 104 DATA SEQUENCE SLGSDADSAG SLIQPMQIPG IIMPGLRRLT IRDLLAQGRT SSNALEYVRE DATA SEQUENCE EVFTNNADVV AEKALYPESD 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 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 3.081 124.303 121.223 -0.002 0.000 2.328 105 L HA 0.546 4.886 4.340 0.000 0.000 0.280 105 L C 1.302 178.170 176.870 -0.003 0.000 1.111 105 L CA -0.318 54.520 54.840 -0.002 0.000 0.909 105 L CB -0.029 42.029 42.059 -0.002 0.000 1.277 105 L HN 1.026 nan 8.230 nan 0.000 0.433 106 G N 0.521 109.320 108.800 -0.003 0.000 2.546 106 G HA2 0.090 4.050 3.960 0.000 0.000 0.239 106 G HA3 0.090 4.050 3.960 0.000 0.000 0.239 106 G C 0.657 175.555 174.900 -0.003 0.000 1.476 106 G CA 0.046 45.144 45.100 -0.003 0.000 1.064 106 G HN 0.450 nan 8.290 nan 0.000 0.561 107 S N -0.898 114.800 115.700 -0.004 0.000 2.666 107 S HA 0.178 4.648 4.470 0.000 0.000 0.239 107 S C 0.184 174.781 174.600 -0.004 0.000 1.031 107 S CA -0.218 57.980 58.200 -0.004 0.000 1.015 107 S CB -0.246 62.951 63.200 -0.004 0.000 0.981 107 S HN 0.524 nan 8.310 nan 0.000 0.547 108 D N 1.622 122.020 120.400 -0.004 0.000 2.362 108 D HA 0.173 4.813 4.640 0.000 0.000 0.238 108 D C 1.387 177.685 176.300 -0.004 0.000 1.212 108 D CA 0.503 54.501 54.000 -0.004 0.000 0.902 108 D CB 0.726 41.523 40.800 -0.003 0.000 1.180 108 D HN 0.266 nan 8.370 nan 0.000 0.445 109 A N 1.206 124.024 122.820 -0.004 0.000 2.019 109 A HA -0.189 4.131 4.320 0.000 0.000 0.219 109 A C 1.566 179.148 177.584 -0.004 0.000 1.164 109 A CA 1.250 53.285 52.037 -0.004 0.000 0.644 109 A CB -0.228 18.770 19.000 -0.004 0.000 0.805 109 A HN 0.503 nan 8.150 nan 0.000 0.449 110 D N 0.620 121.018 120.400 -0.003 0.000 2.106 110 D HA -0.116 4.525 4.640 0.000 0.000 0.191 110 D C 1.839 178.137 176.300 -0.003 0.000 0.997 110 D CA 1.832 55.830 54.000 -0.003 0.000 0.834 110 D CB -0.274 40.524 40.800 -0.003 0.000 0.956 110 D HN 0.614 nan 8.370 nan 0.000 0.448 111 S N 0.177 115.875 115.700 -0.003 0.000 3.124 111 S HA 0.636 5.106 4.470 0.000 0.000 0.234 111 S C 0.446 175.044 174.600 -0.003 0.000 1.045 111 S CA -0.370 57.828 58.200 -0.003 0.000 1.200 111 S CB 0.719 63.918 63.200 -0.003 0.000 1.186 111 S HN 0.203 nan 8.310 nan 0.000 0.617 112 A N -0.412 122.406 122.820 -0.003 0.000 2.364 112 A HA 0.548 4.869 4.320 0.000 0.000 0.258 112 A C 1.392 178.974 177.584 -0.004 0.000 1.131 112 A CA 0.259 52.294 52.037 -0.003 0.000 0.800 112 A CB -1.390 17.608 19.000 -0.003 0.000 1.086 112 A HN 2.350 nan 8.150 nan 0.000 0.508 113 G N -2.196 106.601 108.800 -0.004 0.000 2.253 113 G HA2 -0.190 3.770 3.960 0.000 0.000 0.209 113 G HA3 -0.190 3.770 3.960 0.000 0.000 0.209 113 G C 0.874 175.771 174.900 -0.005 0.000 0.997 113 G CA 0.662 45.760 45.100 -0.004 0.000 0.640 113 G HN 1.177 nan 8.290 nan 0.000 0.496 114 S N 0.466 116.163 115.700 -0.005 0.000 2.650 114 S HA 0.298 4.768 4.470 0.000 0.000 0.219 114 S C 1.818 176.416 174.600 -0.005 0.000 0.960 114 S CA 1.038 59.235 58.200 -0.005 0.000 0.925 114 S CB 0.027 63.224 63.200 -0.004 0.000 0.775 114 S HN 0.370 nan 8.310 nan 0.000 0.525 115 L N 0.681 121.901 121.223 -0.005 0.000 2.362 115 L HA 0.371 4.711 4.340 0.000 0.000 0.204 115 L C 0.791 177.658 176.870 -0.005 0.000 1.060 115 L CA 0.417 55.255 54.840 -0.005 0.000 0.827 115 L CB -0.529 41.528 42.059 -0.004 0.000 1.027 115 L HN 0.327 nan 8.230 nan 0.000 0.474 116 I N -0.349 120.218 120.570 -0.005 0.000 2.389 116 I HA 0.184 4.354 4.170 0.000 0.000 0.295 116 I C -0.425 175.688 176.117 -0.006 0.000 1.117 116 I CA -0.329 60.968 61.300 -0.006 0.000 1.317 116 I CB -0.003 37.994 38.000 -0.005 0.000 1.431 116 I HN 0.089 nan 8.210 nan 0.000 0.521 117 Q N 6.845 126.641 119.800 -0.007 0.000 2.279 117 Q HA 0.425 4.765 4.340 0.000 0.000 0.256 117 Q C -2.070 173.925 176.000 -0.009 0.000 0.937 117 Q CA -1.633 54.166 55.803 -0.008 0.000 0.933 117 Q CB 0.855 29.588 28.738 -0.008 0.000 1.189 117 Q HN 0.548 nan 8.270 nan 0.000 0.417 118 P HA 0.021 nan 4.420 nan 0.000 0.263 118 P C -0.308 176.985 177.300 -0.011 0.000 1.195 118 P CA 0.050 63.143 63.100 -0.010 0.000 0.762 118 P CB 0.212 31.905 31.700 -0.011 0.000 0.799 119 M N 1.856 121.450 119.600 -0.011 0.000 2.307 119 M HA 0.120 4.600 4.480 0.000 0.000 0.346 119 M C 0.347 176.639 176.300 -0.014 0.000 1.552 119 M CA -0.055 55.238 55.300 -0.012 0.000 1.116 119 M CB -0.089 32.504 32.600 -0.011 0.000 1.889 119 M HN 0.331 nan 8.290 nan 0.000 0.460 120 Q N 3.597 123.388 119.800 -0.016 0.000 2.392 120 Q HA 0.426 4.766 4.340 0.000 0.000 0.262 120 Q C -1.031 174.957 176.000 -0.021 0.000 1.003 120 Q CA -0.209 55.582 55.803 -0.020 0.000 0.888 120 Q CB 0.870 29.595 28.738 -0.022 0.000 1.260 120 Q HN 0.837 nan 8.270 nan 0.000 0.435 121 I N 3.003 123.559 120.570 -0.024 0.000 2.304 121 I HA 0.222 4.392 4.170 0.000 0.000 0.291 121 I C -1.956 174.144 176.117 -0.029 0.000 1.018 121 I CA -2.386 58.900 61.300 -0.024 0.000 1.260 121 I CB 0.950 38.935 38.000 -0.024 0.000 1.390 121 I HN 0.507 nan 8.210 nan 0.000 0.475 122 P HA 0.045 nan 4.420 nan 0.000 0.255 122 P C 0.505 177.785 177.300 -0.033 0.000 1.161 122 P CA 0.912 63.996 63.100 -0.026 0.000 0.768 122 P CB 0.126 31.815 31.700 -0.018 0.000 0.746 123 G N 2.344 111.117 108.800 -0.046 0.000 2.615 123 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 123 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 123 G C -0.609 174.235 174.900 -0.094 0.000 1.339 123 G CA -0.410 44.652 45.100 -0.064 0.000 0.884 123 G HN 0.534 nan 8.290 nan 0.000 0.559 124 I N -0.449 120.050 120.570 -0.119 0.000 3.206 124 I HA 0.595 4.765 4.170 0.000 0.000 0.313 124 I C 0.032 176.107 176.117 -0.070 0.000 1.103 124 I CA -1.195 60.019 61.300 -0.143 0.000 0.985 124 I CB 2.151 39.958 38.000 -0.321 0.000 1.240 124 I HN 0.432 nan 8.210 nan 0.000 0.464 125 I N 3.013 123.552 120.570 -0.052 0.000 2.337 125 I HA 0.311 4.481 4.170 0.000 0.000 0.285 125 I C -0.208 175.921 176.117 0.020 0.000 1.041 125 I CA -0.153 61.139 61.300 -0.015 0.000 1.199 125 I CB 1.010 38.998 38.000 -0.019 0.000 1.370 125 I HN 0.420 nan 8.210 nan 0.000 0.470 126 M N 7.101 126.732 119.600 0.051 0.000 2.200 126 M HA 0.313 4.793 4.480 0.000 0.000 0.355 126 M C -1.922 174.375 176.300 -0.004 0.000 1.283 126 M CA -1.218 54.125 55.300 0.071 0.000 1.124 126 M CB 0.910 33.554 32.600 0.072 0.000 1.625 126 M HN 0.284 nan 8.290 nan 0.000 0.463 127 P HA 0.102 nan 4.420 nan 0.000 0.281 127 P C -0.535 176.717 177.300 -0.079 0.000 1.274 127 P CA -0.321 62.760 63.100 -0.032 0.000 0.794 127 P CB 0.211 31.906 31.700 -0.009 0.000 1.201 128 G N 0.190 108.954 108.800 -0.059 0.000 2.335 128 G HA2 0.289 4.249 3.960 0.000 0.000 0.268 128 G HA3 0.289 4.249 3.960 0.000 0.000 0.268 128 G C -0.505 174.319 174.900 -0.127 0.000 1.228 128 G CA -0.350 44.708 45.100 -0.070 0.000 0.968 128 G HN 0.293 nan 8.290 nan 0.000 0.459 129 L N 3.601 124.705 121.223 -0.198 0.000 2.268 129 L HA 0.313 4.653 4.340 0.000 0.000 0.289 129 L C 1.232 178.076 176.870 -0.044 0.000 1.064 129 L CA -0.750 53.879 54.840 -0.352 0.000 0.824 129 L CB 0.762 42.575 42.059 -0.410 0.000 1.202 129 L HN 0.558 nan 8.230 nan 0.000 0.433 130 R N 3.496 124.115 120.500 0.197 0.000 2.570 130 R HA 0.043 4.383 4.340 0.000 0.000 0.277 130 R C 0.194 176.579 176.300 0.141 0.000 1.039 130 R CA -0.309 55.893 56.100 0.170 0.000 1.065 130 R CB 0.505 30.912 30.300 0.178 0.000 0.964 130 R HN 0.527 nan 8.270 nan 0.000 0.428 131 R N 5.206 125.735 120.500 0.047 0.000 2.291 131 R HA 0.096 4.436 4.340 0.000 0.000 0.333 131 R C -0.441 175.862 176.300 0.005 0.000 1.082 131 R CA -0.240 55.871 56.100 0.019 0.000 0.948 131 R CB 0.177 30.467 30.300 -0.016 0.000 1.009 131 R HN 0.520 nan 8.270 nan 0.000 0.460 132 L N 4.856 126.089 121.223 0.018 0.000 2.410 132 L HA 0.124 4.464 4.340 0.000 0.000 0.273 132 L C 1.254 178.098 176.870 -0.042 0.000 1.152 132 L CA 0.210 55.041 54.840 -0.016 0.000 0.855 132 L CB 1.203 43.259 42.059 -0.005 0.000 1.129 132 L HN 0.874 nan 8.230 nan 0.000 0.463 133 T N -1.873 112.640 114.554 -0.068 0.000 3.254 133 T HA 0.137 4.487 4.350 0.000 0.000 0.267 133 T C 1.573 176.205 174.700 -0.113 0.000 0.946 133 T CA -0.263 61.783 62.100 -0.090 0.000 0.991 133 T CB 0.043 68.846 68.868 -0.109 0.000 1.205 133 T HN 0.211 nan 8.240 nan 0.000 0.494 134 I N 2.321 122.819 120.570 -0.119 0.000 2.145 134 I HA -0.159 4.011 4.170 0.000 0.000 0.244 134 I C 2.815 178.868 176.117 -0.106 0.000 1.075 134 I CA 1.483 62.704 61.300 -0.131 0.000 1.332 134 I CB -1.081 36.856 38.000 -0.105 0.000 1.033 134 I HN 0.227 nan 8.210 nan 0.000 0.410 135 R N 1.687 122.137 120.500 -0.085 0.000 2.082 135 R HA -0.188 4.152 4.340 0.000 0.000 0.234 135 R C 1.292 177.544 176.300 -0.080 0.000 1.136 135 R CA 1.845 57.900 56.100 -0.075 0.000 0.935 135 R CB -0.950 29.311 30.300 -0.065 0.000 0.842 135 R HN 0.366 nan 8.270 nan 0.000 0.430 136 D N 0.687 121.041 120.400 -0.077 0.000 2.400 136 D HA -0.099 4.541 4.640 0.000 0.000 0.242 136 D C 1.503 177.754 176.300 -0.081 0.000 1.077 136 D CA 0.295 54.251 54.000 -0.073 0.000 0.943 136 D CB 0.047 40.809 40.800 -0.064 0.000 0.882 136 D HN 0.287 nan 8.370 nan 0.000 0.529 137 L N -0.672 120.493 121.223 -0.096 0.000 2.388 137 L HA 0.098 4.439 4.340 0.000 0.000 0.209 137 L C 0.270 177.117 176.870 -0.038 0.000 1.061 137 L CA 0.273 55.050 54.840 -0.104 0.000 0.834 137 L CB 0.390 42.319 42.059 -0.217 0.000 1.029 137 L HN -0.083 nan 8.230 nan 0.000 0.473 138 L N -0.462 120.734 121.223 -0.044 0.000 2.400 138 L HA 0.480 4.821 4.340 0.000 0.000 0.264 138 L C 0.472 177.284 176.870 -0.098 0.000 1.061 138 L CA -0.267 54.547 54.840 -0.042 0.000 0.799 138 L CB 0.401 42.429 42.059 -0.053 0.000 1.240 138 L HN -0.125 nan 8.230 nan 0.000 0.461 139 A N 0.714 123.454 122.820 -0.133 0.000 2.477 139 A HA 0.266 4.586 4.320 0.000 0.000 0.246 139 A C -0.066 177.357 177.584 -0.270 0.000 1.078 139 A CA -0.121 51.809 52.037 -0.177 0.000 0.770 139 A CB -0.009 18.887 19.000 -0.173 0.000 1.011 139 A HN 0.713 nan 8.150 nan 0.000 0.494 140 Q N 1.653 121.299 119.800 -0.257 0.000 2.261 140 Q HA 0.505 4.845 4.340 0.000 0.000 0.252 140 Q C -0.047 175.667 176.000 -0.477 0.000 0.915 140 Q CA -0.141 55.482 55.803 -0.300 0.000 0.915 140 Q CB 1.185 29.812 28.738 -0.184 0.000 1.204 140 Q HN 0.834 nan 8.270 nan 0.000 0.421 141 G N 3.075 111.479 108.800 -0.660 0.000 2.524 141 G HA2 0.507 4.467 3.960 0.000 0.000 0.310 141 G HA3 0.507 4.467 3.960 0.000 0.000 0.310 141 G C -1.164 173.581 174.900 -0.257 0.000 1.279 141 G CA -0.648 43.829 45.100 -1.038 0.000 0.974 141 G HN 0.503 nan 8.290 nan 0.000 0.484 142 R N 1.174 121.712 120.500 0.063 0.000 2.310 142 R HA 0.438 4.778 4.340 0.000 0.000 0.316 142 R C -0.082 176.461 176.300 0.404 0.000 1.004 142 R CA -0.481 55.751 56.100 0.220 0.000 0.900 142 R CB 1.167 31.531 30.300 0.106 0.000 1.152 142 R HN 0.583 nan 8.270 nan 0.000 0.513 143 T N -0.458 114.334 114.554 0.396 0.000 2.902 143 T HA 0.366 4.716 4.350 0.000 0.000 0.287 143 T C 0.870 175.637 174.700 0.113 0.000 1.048 143 T CA 0.168 62.402 62.100 0.223 0.000 0.941 143 T CB 0.719 69.663 68.868 0.127 0.000 1.432 143 T HN 0.581 nan 8.240 nan 0.000 0.586 144 S N -1.071 114.658 115.700 0.049 0.000 2.631 144 S HA 0.287 4.757 4.470 0.000 0.000 0.248 144 S C 0.296 174.901 174.600 0.008 0.000 0.949 144 S CA -0.505 57.715 58.200 0.032 0.000 1.470 144 S CB -0.009 63.209 63.200 0.030 0.000 1.248 144 S HN 0.410 nan 8.310 nan 0.000 0.662 145 S N 1.973 117.667 115.700 -0.011 0.000 2.623 145 S HA 0.510 4.980 4.470 0.000 0.000 0.287 145 S C 0.865 175.454 174.600 -0.018 0.000 1.123 145 S CA -0.284 57.902 58.200 -0.023 0.000 1.016 145 S CB 0.989 64.160 63.200 -0.048 0.000 1.233 145 S HN 0.421 nan 8.310 nan 0.000 0.512 146 N N -0.393 118.292 118.700 -0.025 0.000 2.432 146 N HA 0.328 5.068 4.740 0.000 0.000 0.174 146 N C -0.277 175.218 175.510 -0.025 0.000 1.037 146 N CA 0.634 53.674 53.050 -0.018 0.000 0.892 146 N CB 0.181 38.659 38.487 -0.015 0.000 1.049 146 N HN 0.602 nan 8.380 nan 0.000 0.442 147 A N -0.389 122.405 122.820 -0.044 0.000 2.583 147 A HA 0.670 4.990 4.320 0.000 0.000 0.289 147 A C -1.898 175.633 177.584 -0.088 0.000 1.151 147 A CA -0.688 51.318 52.037 -0.051 0.000 0.695 147 A CB 0.938 19.914 19.000 -0.040 0.000 1.290 147 A HN 0.099 nan 8.150 nan 0.000 0.419 148 L N 0.701 121.871 121.223 -0.087 0.000 2.381 148 L HA 0.528 4.868 4.340 0.000 0.000 0.274 148 L C -0.679 176.159 176.870 -0.054 0.000 0.988 148 L CA -0.311 54.461 54.840 -0.113 0.000 0.824 148 L CB 2.110 44.048 42.059 -0.201 0.000 1.263 148 L HN 0.788 nan 8.230 nan 0.000 0.410 149 E N 3.043 123.206 120.200 -0.062 0.000 2.176 149 E HA 0.507 4.857 4.350 0.000 0.000 0.267 149 E C -1.651 174.947 176.600 -0.004 0.000 0.893 149 E CA -0.629 55.718 56.400 -0.089 0.000 0.761 149 E CB 2.227 31.875 29.700 -0.087 0.000 1.133 149 E HN 0.431 nan 8.360 nan 0.000 0.409 150 Y N -0.626 119.661 120.300 -0.023 0.000 2.638 150 Y HA 0.705 5.255 4.550 0.000 0.000 0.339 150 Y C -0.924 174.982 175.900 0.009 0.000 1.084 150 Y CA -1.466 56.619 58.100 -0.025 0.000 1.068 150 Y CB 0.737 39.175 38.460 -0.038 0.000 1.294 150 Y HN 0.180 nan 8.280 nan 0.000 0.480 151 V N 0.502 120.576 119.914 0.267 0.000 2.540 151 V HA 0.857 4.977 4.120 0.000 0.000 0.302 151 V C -0.819 175.441 176.094 0.277 0.000 1.035 151 V CA -1.064 61.367 62.300 0.218 0.000 0.873 151 V CB 1.402 33.334 31.823 0.182 0.000 0.992 151 V HN 1.112 nan 8.190 nan 0.000 0.428 152 R N 1.912 122.555 120.500 0.237 0.000 2.621 152 R HA 0.599 4.939 4.340 0.000 0.000 0.292 152 R C -0.519 175.770 176.300 -0.019 0.000 0.969 152 R CA -0.634 55.554 56.100 0.147 0.000 0.887 152 R CB 2.395 32.814 30.300 0.198 0.000 1.180 152 R HN 0.845 nan 8.270 nan 0.000 0.450 153 E N 2.859 122.946 120.200 -0.188 0.000 2.383 153 E HA -0.069 4.281 4.350 0.000 0.000 0.257 153 E C -0.012 176.431 176.600 -0.262 0.000 1.079 153 E CA -0.002 56.083 56.400 -0.526 0.000 0.934 153 E CB 0.697 30.106 29.700 -0.485 0.000 0.978 153 E HN 0.568 nan 8.360 nan 0.000 0.462 154 E N 2.893 122.945 120.200 -0.246 0.000 2.004 154 E HA -0.017 4.333 4.350 0.000 0.000 0.194 154 E C 0.102 176.665 176.600 -0.061 0.000 0.981 154 E CA 0.796 57.140 56.400 -0.093 0.000 0.842 154 E CB 0.184 29.857 29.700 -0.045 0.000 0.796 154 E HN 0.323 nan 8.360 nan 0.000 0.477 155 V N 1.884 121.770 119.914 -0.047 0.000 2.384 155 V HA 0.226 4.346 4.120 0.000 0.000 0.287 155 V C -0.520 175.625 176.094 0.084 0.000 1.020 155 V CA -0.495 61.813 62.300 0.012 0.000 0.850 155 V CB 1.093 32.925 31.823 0.015 0.000 0.987 155 V HN 0.185 nan 8.190 nan 0.000 0.436 156 F N 4.012 123.914 119.950 -0.081 0.000 2.311 156 F HA 0.391 4.918 4.527 0.000 0.000 0.371 156 F C 0.547 176.326 175.800 -0.035 0.000 1.083 156 F CA -0.540 57.422 58.000 -0.063 0.000 1.113 156 F CB 0.814 39.771 39.000 -0.071 0.000 1.349 156 F HN 0.483 nan 8.300 nan 0.000 0.470 157 T N 4.361 118.906 114.554 -0.015 0.000 2.855 157 T HA 0.027 4.377 4.350 0.000 0.000 0.290 157 T C -0.191 174.289 174.700 -0.368 0.000 0.941 157 T CA -0.181 61.809 62.100 -0.183 0.000 1.030 157 T CB -0.351 68.494 68.868 -0.038 0.000 0.935 157 T HN 0.511 nan 8.240 nan 0.000 0.564 158 N N 3.124 121.408 118.700 -0.694 0.000 2.422 158 N HA 0.192 4.932 4.740 0.000 0.000 0.266 158 N C 0.344 175.693 175.510 -0.268 0.000 1.007 158 N CA -0.478 52.204 53.050 -0.613 0.000 0.941 158 N CB 0.542 38.500 38.487 -0.881 0.000 1.115 158 N HN 0.260 nan 8.380 nan 0.000 0.492 159 N N 1.869 120.486 118.700 -0.138 0.000 2.238 159 N HA 0.134 4.874 4.740 0.000 0.000 0.235 159 N C -0.696 174.775 175.510 -0.065 0.000 1.209 159 N CA -0.223 52.775 53.050 -0.087 0.000 0.879 159 N CB 0.824 39.280 38.487 -0.052 0.000 1.136 159 N HN 0.580 nan 8.380 nan 0.000 0.517 160 A N 1.026 123.810 122.820 -0.060 0.000 2.561 160 A HA 0.147 4.467 4.320 0.000 0.000 0.251 160 A C 0.065 177.607 177.584 -0.070 0.000 1.062 160 A CA 0.719 52.725 52.037 -0.052 0.000 0.761 160 A CB 0.018 19.004 19.000 -0.024 0.000 0.986 160 A HN 0.278 nan 8.150 nan 0.000 0.510 161 D N 0.600 120.945 120.400 -0.092 0.000 2.744 161 D HA 0.460 5.100 4.640 0.000 0.000 0.304 161 D C -0.984 175.248 176.300 -0.113 0.000 1.179 161 D CA -0.408 53.540 54.000 -0.088 0.000 1.024 161 D CB 1.619 42.374 40.800 -0.074 0.000 1.453 161 D HN 0.278 nan 8.370 nan 0.000 0.529 162 V N 1.936 121.796 119.914 -0.090 0.000 2.352 162 V HA 0.228 4.348 4.120 0.000 0.000 0.253 162 V C -0.106 175.926 176.094 -0.103 0.000 1.083 162 V CA -0.473 61.773 62.300 -0.091 0.000 0.993 162 V CB 0.331 32.119 31.823 -0.058 0.000 1.111 162 V HN 0.307 nan 8.190 nan 0.000 0.490 163 V N 4.836 124.650 119.914 -0.167 0.000 2.488 163 V HA 0.494 4.614 4.120 0.000 0.000 0.277 163 V C 0.954 177.007 176.094 -0.068 0.000 1.046 163 V CA -0.270 61.936 62.300 -0.157 0.000 0.986 163 V CB 1.068 32.673 31.823 -0.364 0.000 0.989 163 V HN 0.905 nan 8.190 nan 0.000 0.475 164 A N 3.860 126.669 122.820 -0.018 0.000 2.366 164 A HA 0.312 4.632 4.320 0.000 0.000 0.249 164 A C 0.467 178.077 177.584 0.043 0.000 1.084 164 A CA -0.281 51.761 52.037 0.008 0.000 0.794 164 A CB 0.106 19.112 19.000 0.011 0.000 1.034 164 A HN 0.942 nan 8.150 nan 0.000 0.491 165 E N 0.832 121.057 120.200 0.041 0.000 2.437 165 E HA 0.061 4.411 4.350 0.000 0.000 0.263 165 E C 0.334 176.972 176.600 0.063 0.000 1.030 165 E CA 0.596 57.031 56.400 0.058 0.000 0.934 165 E CB 0.154 29.877 29.700 0.038 0.000 0.943 165 E HN 0.672 nan 8.360 nan 0.000 0.444 166 K N -0.143 120.300 120.400 0.071 0.000 3.003 166 K HA -0.264 4.056 4.320 0.000 0.000 0.257 166 K C -0.902 175.735 176.600 0.061 0.000 0.958 166 K CA 1.016 57.335 56.287 0.054 0.000 0.707 166 K CB -2.310 30.208 32.500 0.031 0.000 1.279 166 K HN 0.379 nan 8.250 nan 0.000 0.479 167 A N 0.346 123.229 122.820 0.104 0.000 2.347 167 A HA 0.763 5.083 4.320 0.000 0.000 0.301 167 A C -0.610 177.068 177.584 0.157 0.000 1.163 167 A CA -0.954 51.145 52.037 0.104 0.000 0.860 167 A CB 1.080 20.133 19.000 0.088 0.000 1.367 167 A HN 0.402 nan 8.150 nan 0.000 0.461 168 L N 0.843 122.146 121.223 0.133 0.000 2.290 168 L HA 0.456 4.796 4.340 0.000 0.000 0.284 168 L C -1.054 175.971 176.870 0.258 0.000 1.078 168 L CA -0.319 54.612 54.840 0.151 0.000 0.815 168 L CB 0.212 42.320 42.059 0.080 0.000 1.162 168 L HN 0.626 nan 8.230 nan 0.000 0.435 169 Y N 5.063 125.367 120.300 0.007 0.000 2.426 169 Y HA 0.251 4.801 4.550 0.000 0.000 0.344 169 Y C -1.688 174.217 175.900 0.009 0.000 1.256 169 Y CA -2.280 55.825 58.100 0.008 0.000 1.451 169 Y CB -0.543 37.924 38.460 0.012 0.000 1.342 169 Y HN 0.533 nan 8.280 nan 0.000 0.600 170 P HA 0.161 nan 4.420 nan 0.000 0.280 170 P C -0.924 176.421 177.300 0.075 0.000 1.244 170 P CA -0.593 62.539 63.100 0.053 0.000 0.784 170 P CB 0.603 32.300 31.700 -0.006 0.000 0.913 171 E N 1.978 122.214 120.200 0.059 0.000 2.081 171 E HA 0.287 4.637 4.350 0.000 0.000 0.281 171 E C -0.825 175.808 176.600 0.055 0.000 0.986 171 E CA -0.322 56.116 56.400 0.064 0.000 0.796 171 E CB 0.398 30.130 29.700 0.054 0.000 1.085 171 E HN 0.308 nan 8.360 nan 0.000 0.398 172 S N 3.553 119.300 115.700 0.078 0.000 2.578 172 S HA 0.320 4.790 4.470 0.000 0.000 0.283 172 S C -0.690 173.990 174.600 0.132 0.000 1.195 172 S CA -0.753 57.502 58.200 0.092 0.000 1.050 172 S CB 1.436 64.716 63.200 0.133 0.000 1.012 172 S HN 0.598 nan 8.310 nan 0.000 0.511 173 D N 0.486 120.971 120.400 0.143 0.000 2.477 173 D HA 0.665 5.305 4.640 0.000 0.000 0.234 173 D C -0.994 175.451 176.300 0.241 0.000 1.048 173 D CA -0.477 53.618 54.000 0.159 0.000 0.959 173 D CB 1.156 42.017 40.800 0.101 0.000 1.408 173 D HN 0.387 nan 8.370 nan 0.000 0.496 174 I N 0.217 120.915 120.570 0.214 0.000 2.865 174 I HA 0.419 4.589 4.170 0.000 0.000 0.302 174 I C -0.514 175.710 176.117 0.178 0.000 1.140 174 I CA -0.692 60.733 61.300 0.208 0.000 1.021 174 I CB 2.605 40.715 38.000 0.183 0.000 1.233 174 I HN 0.174 nan 8.210 nan 0.000 0.427 175 T N 3.293 117.880 114.554 0.054 0.000 2.893 175 T HA 0.684 5.034 4.350 0.000 0.000 0.293 175 T C -1.062 173.575 174.700 -0.106 0.000 1.027 175 T CA -0.459 61.692 62.100 0.085 0.000 0.988 175 T CB 1.530 70.424 68.868 0.045 0.000 1.043 175 T HN 0.160 nan 8.240 nan 0.000 0.461 176 F N 1.290 121.254 119.950 0.023 0.000 2.593 176 F HA 0.749 5.276 4.527 0.000 0.000 0.320 176 F C 0.469 176.275 175.800 0.011 0.000 1.060 176 F CA -0.744 57.267 58.000 0.017 0.000 0.940 176 F CB 2.283 41.286 39.000 0.007 0.000 1.268 176 F HN 0.630 nan 8.300 nan 0.000 0.475 177 S N 0.589 116.396 115.700 0.177 0.000 2.588 177 S HA 0.537 5.007 4.470 0.000 0.000 0.275 177 S C -1.337 173.289 174.600 0.044 0.000 1.130 177 S CA -1.089 57.161 58.200 0.084 0.000 0.855 177 S CB 2.125 65.349 63.200 0.040 0.000 1.116 177 S HN 0.669 nan 8.310 nan 0.000 0.472 178 K N 1.765 122.153 120.400 -0.020 0.000 2.357 178 K HA 0.226 4.546 4.320 0.000 0.000 0.251 178 K C -0.679 175.802 176.600 -0.199 0.000 1.069 178 K CA -0.420 55.809 56.287 -0.098 0.000 0.994 178 K CB 0.367 32.825 32.500 -0.071 0.000 1.411 178 K HN 0.579 nan 8.250 nan 0.000 0.450 179 Q N 2.075 121.640 119.800 -0.391 0.000 2.286 179 Q HA 0.180 4.520 4.340 0.000 0.000 0.257 179 Q C -0.413 175.199 176.000 -0.646 0.000 0.941 179 Q CA 0.094 55.599 55.803 -0.496 0.000 0.912 179 Q CB 1.776 30.197 28.738 -0.528 0.000 1.192 179 Q HN 0.522 nan 8.270 nan 0.000 0.410 180 T N 0.747 115.121 114.554 -0.302 0.000 2.918 180 T HA 0.722 5.072 4.350 0.000 0.000 0.286 180 T C -0.724 173.942 174.700 -0.058 0.000 1.026 180 T CA -0.727 61.263 62.100 -0.184 0.000 1.031 180 T CB 1.596 70.400 68.868 -0.106 0.000 1.046 180 T HN 0.559 nan 8.240 nan 0.000 0.479 181 A N 3.084 125.904 122.820 -0.000 0.000 2.410 181 A HA 0.587 4.907 4.320 0.000 0.000 0.289 181 A C -0.181 177.411 177.584 0.013 0.000 1.200 181 A CA -0.901 51.165 52.037 0.049 0.000 0.751 181 A CB 0.469 19.549 19.000 0.133 0.000 1.161 181 A HN 0.719 nan 8.150 nan 0.000 0.459 182 N N 0.718 119.423 118.700 0.008 0.000 2.513 182 N HA 0.337 5.077 4.740 0.000 0.000 0.274 182 N C -0.338 175.177 175.510 0.009 0.000 1.189 182 N CA -0.105 52.946 53.050 0.001 0.000 0.975 182 N CB 1.777 40.264 38.487 0.000 0.000 1.157 182 N HN 0.333 nan 8.380 nan 0.000 0.465 183 V N 2.631 122.549 119.914 0.007 0.000 2.432 183 V HA 0.206 4.326 4.120 0.000 0.000 0.275 183 V C 0.521 176.623 176.094 0.014 0.000 1.043 183 V CA -0.259 62.051 62.300 0.017 0.000 0.925 183 V CB 0.946 32.779 31.823 0.017 0.000 0.985 183 V HN 0.468 nan 8.190 nan 0.000 0.466 184 K N 2.493 122.903 120.400 0.016 0.000 2.280 184 K HA 0.722 5.042 4.320 0.000 0.000 0.234 184 K C -0.457 176.151 176.600 0.012 0.000 1.028 184 K CA -0.635 55.659 56.287 0.012 0.000 0.882 184 K CB 2.057 34.562 32.500 0.008 0.000 1.194 184 K HN 0.616 nan 8.250 nan 0.000 0.458 185 T N 0.984 115.544 114.554 0.010 0.000 2.886 185 T HA 0.603 4.953 4.350 0.000 0.000 0.292 185 T C -0.124 174.579 174.700 0.005 0.000 1.012 185 T CA -0.599 61.508 62.100 0.012 0.000 0.982 185 T CB 1.027 69.907 68.868 0.020 0.000 1.018 185 T HN 0.312 nan 8.240 nan 0.000 0.451 186 I N 2.199 122.768 120.570 -0.003 0.000 2.509 186 I HA 0.863 5.033 4.170 0.000 0.000 0.293 186 I C 0.018 176.128 176.117 -0.012 0.000 1.020 186 I CA -0.782 60.503 61.300 -0.025 0.000 1.088 186 I CB 1.755 39.721 38.000 -0.056 0.000 1.267 186 I HN 0.853 nan 8.210 nan 0.000 0.430 187 A N 4.400 127.212 122.820 -0.013 0.000 2.456 187 A HA 0.788 5.108 4.320 0.000 0.000 0.294 187 A C -1.636 176.031 177.584 0.139 0.000 1.057 187 A CA -0.600 51.477 52.037 0.066 0.000 0.623 187 A CB 1.542 20.615 19.000 0.121 0.000 1.338 187 A HN 1.005 nan 8.150 nan 0.000 0.464 188 H N -1.659 117.448 119.070 0.062 0.000 3.043 188 H HA 0.630 5.186 4.556 0.000 0.000 0.317 188 H C -1.411 173.979 175.328 0.104 0.000 1.321 188 H CA -0.918 55.150 56.048 0.032 0.000 1.243 188 H CB 0.771 30.492 29.762 -0.068 0.000 1.924 188 H HN 1.384 nan 8.280 nan 0.000 0.527 189 W N 1.528 122.828 121.300 -0.000 0.000 2.799 189 W HA 0.715 5.375 4.660 0.000 0.000 0.349 189 W C -2.043 174.414 176.519 -0.104 0.000 1.100 189 W CA -1.392 55.910 57.345 -0.073 0.000 1.174 189 W CB 1.304 30.756 29.460 -0.014 0.000 1.427 189 W HN 0.430 nan 8.180 nan 0.000 0.547 190 V N 2.830 122.823 119.914 0.131 0.000 2.532 190 V HA 0.142 4.262 4.120 0.000 0.000 0.294 190 V C -0.186 176.046 176.094 0.230 0.000 1.036 190 V CA -0.726 61.575 62.300 0.002 0.000 0.876 190 V CB 1.368 33.126 31.823 -0.109 0.000 1.012 190 V HN 0.585 nan 8.190 nan 0.000 0.432 191 Q N 4.097 124.110 119.800 0.355 0.000 2.243 191 Q HA 0.884 5.224 4.340 0.000 0.000 0.252 191 Q C -0.410 175.680 176.000 0.149 0.000 0.909 191 Q CA -0.478 55.495 55.803 0.284 0.000 0.922 191 Q CB 2.449 31.402 28.738 0.357 0.000 1.215 191 Q HN 0.814 nan 8.270 nan 0.000 0.427 192 A N 1.877 124.760 122.820 0.105 0.000 2.530 192 A HA 0.644 4.964 4.320 0.000 0.000 0.288 192 A C -0.946 176.673 177.584 0.057 0.000 1.172 192 A CA -0.780 51.298 52.037 0.069 0.000 0.733 192 A CB 1.912 20.946 19.000 0.056 0.000 1.320 192 A HN 0.712 nan 8.150 nan 0.000 0.419 193 S N -0.778 114.947 115.700 0.041 0.000 2.523 193 S HA 0.232 4.702 4.470 0.000 0.000 0.275 193 S C 1.173 175.790 174.600 0.028 0.000 1.281 193 S CA -0.325 57.894 58.200 0.031 0.000 1.050 193 S CB 0.431 63.643 63.200 0.021 0.000 0.937 193 S HN 0.717 nan 8.310 nan 0.000 0.492 194 R N 3.179 123.695 120.500 0.027 0.000 2.152 194 R HA -0.101 4.239 4.340 0.000 0.000 0.232 194 R C 1.983 178.294 176.300 0.018 0.000 1.117 194 R CA 1.726 57.842 56.100 0.027 0.000 0.981 194 R CB -0.167 30.151 30.300 0.029 0.000 0.870 194 R HN 0.796 nan 8.270 nan 0.000 0.451 195 Q N -0.516 119.291 119.800 0.011 0.000 2.135 195 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 195 Q C 2.053 178.058 176.000 0.007 0.000 0.981 195 Q CA 1.748 57.554 55.803 0.005 0.000 0.856 195 Q CB 0.080 28.819 28.738 0.001 0.000 0.902 195 Q HN 0.231 nan 8.270 nan 0.000 0.425 196 V N 0.404 120.325 119.914 0.011 0.000 2.346 196 V HA -0.224 3.896 4.120 0.000 0.000 0.244 196 V C 2.201 178.303 176.094 0.012 0.000 1.037 196 V CA 1.245 63.550 62.300 0.010 0.000 1.029 196 V CB -0.445 31.386 31.823 0.013 0.000 0.663 196 V HN 0.386 nan 8.190 nan 0.000 0.454 197 M N 0.136 119.748 119.600 0.020 0.000 2.106 197 M HA -0.200 4.280 4.480 0.000 0.000 0.259 197 M C 1.898 178.209 176.300 0.018 0.000 1.068 197 M CA 1.678 56.993 55.300 0.024 0.000 1.100 197 M CB -1.395 31.224 32.600 0.031 0.000 1.351 197 M HN 0.373 nan 8.290 nan 0.000 0.404 198 D N 0.346 120.755 120.400 0.015 0.000 2.219 198 D HA -0.110 4.530 4.640 0.000 0.000 0.205 198 D C 1.417 177.721 176.300 0.007 0.000 0.970 198 D CA 0.976 54.983 54.000 0.012 0.000 0.851 198 D CB -0.113 40.693 40.800 0.011 0.000 0.943 198 D HN 0.399 nan 8.370 nan 0.000 0.488 199 D N 0.113 120.516 120.400 0.005 0.000 2.271 199 D HA 0.063 4.703 4.640 0.000 0.000 0.206 199 D C 0.625 176.923 176.300 -0.003 0.000 0.967 199 D CA 0.341 54.341 54.000 -0.000 0.000 0.867 199 D CB 0.423 41.221 40.800 -0.003 0.000 0.960 199 D HN 0.006 nan 8.370 nan 0.000 0.509 200 A N 1.612 124.432 122.820 -0.001 0.000 2.801 200 A HA 0.434 4.754 4.320 0.000 0.000 0.344 200 A C -1.767 175.819 177.584 0.004 0.000 1.322 200 A CA -1.200 50.833 52.037 -0.006 0.000 0.913 200 A CB 0.946 19.939 19.000 -0.013 0.000 1.140 200 A HN -0.153 nan 8.150 nan 0.000 0.487 201 P HA -0.265 nan 4.420 nan 0.000 0.215 201 P C 1.765 179.077 177.300 0.021 0.000 1.163 201 P CA 1.842 64.950 63.100 0.012 0.000 0.894 201 P CB -0.127 31.578 31.700 0.008 0.000 0.791 202 M N -2.440 117.169 119.600 0.015 0.000 2.686 202 M HA 0.045 4.525 4.480 0.000 0.000 0.246 202 M C 1.628 177.961 176.300 0.055 0.000 1.096 202 M CA 1.182 56.500 55.300 0.030 0.000 1.076 202 M CB -0.911 31.697 32.600 0.013 0.000 1.504 202 M HN -0.100 nan 8.290 nan 0.000 0.524 203 L N 1.698 122.946 121.223 0.041 0.000 2.027 203 L HA -0.158 4.182 4.340 0.000 0.000 0.206 203 L C 2.621 179.571 176.870 0.134 0.000 1.074 203 L CA 2.177 57.060 54.840 0.072 0.000 0.745 203 L CB -0.960 41.121 42.059 0.038 0.000 0.898 203 L HN 0.427 nan 8.230 nan 0.000 0.433 204 Q N 0.329 120.181 119.800 0.086 0.000 1.967 204 Q HA -0.255 4.085 4.340 0.000 0.000 0.210 204 Q C 2.283 178.333 176.000 0.083 0.000 1.005 204 Q CA 3.100 58.948 55.803 0.075 0.000 0.862 204 Q CB -0.923 27.846 28.738 0.051 0.000 0.939 204 Q HN 0.722 nan 8.270 nan 0.000 0.417 205 S N -1.049 114.699 115.700 0.080 0.000 2.465 205 S HA -0.193 4.277 4.470 0.000 0.000 0.241 205 S C 1.806 176.463 174.600 0.095 0.000 1.000 205 S CA 1.128 59.371 58.200 0.071 0.000 0.964 205 S CB -0.717 62.520 63.200 0.061 0.000 0.763 205 S HN 0.583 nan 8.310 nan 0.000 0.512 206 Y N 2.155 122.458 120.300 0.005 0.000 2.177 206 Y HA 0.212 4.762 4.550 0.000 0.000 0.291 206 Y C 1.958 177.863 175.900 0.008 0.000 1.117 206 Y CA 0.753 58.854 58.100 0.003 0.000 1.114 206 Y CB -0.447 38.012 38.460 -0.002 0.000 1.017 206 Y HN 0.162 nan 8.280 nan 0.000 0.505 207 I N 1.105 121.699 120.570 0.039 0.000 2.236 207 I HA -0.429 3.741 4.170 0.000 0.000 0.249 207 I C 1.798 177.853 176.117 -0.104 0.000 1.102 207 I CA 2.100 63.369 61.300 -0.052 0.000 1.365 207 I CB -0.694 37.339 38.000 0.055 0.000 1.051 207 I HN 0.436 nan 8.210 nan 0.000 0.420 208 N N 0.951 119.618 118.700 -0.055 0.000 2.058 208 N HA -0.185 4.555 4.740 0.000 0.000 0.191 208 N C 1.467 176.938 175.510 -0.065 0.000 1.037 208 N CA 1.324 54.353 53.050 -0.035 0.000 0.848 208 N CB -0.266 38.217 38.487 -0.006 0.000 1.021 208 N HN 0.299 nan 8.380 nan 0.000 0.422 209 N N 0.480 119.111 118.700 -0.116 0.000 2.513 209 N HA -0.076 4.664 4.740 0.000 0.000 0.187 209 N C 1.287 176.700 175.510 -0.162 0.000 1.056 209 N CA 0.692 53.663 53.050 -0.132 0.000 0.907 209 N CB 0.121 38.512 38.487 -0.160 0.000 0.954 209 N HN 0.229 nan 8.380 nan 0.000 0.445 210 R N -0.349 120.018 120.500 -0.223 0.000 2.062 210 R HA 0.195 4.535 4.340 0.000 0.000 0.218 210 R C 1.856 178.175 176.300 0.032 0.000 1.161 210 R CA 0.205 56.219 56.100 -0.143 0.000 0.994 210 R CB -1.073 29.066 30.300 -0.268 0.000 0.888 210 R HN 0.126 nan 8.270 nan 0.000 0.442 211 L N 1.169 122.400 121.223 0.013 0.000 2.129 211 L HA -0.173 4.167 4.340 0.000 0.000 0.212 211 L C 2.409 179.383 176.870 0.174 0.000 1.087 211 L CA 1.583 56.496 54.840 0.123 0.000 0.757 211 L CB -0.622 41.458 42.059 0.036 0.000 0.896 211 L HN 0.118 nan 8.230 nan 0.000 0.434 212 M N -2.092 117.563 119.600 0.091 0.000 2.059 212 M HA -0.253 4.227 4.480 0.000 0.000 0.259 212 M C 2.400 178.742 176.300 0.069 0.000 1.072 212 M CA 1.750 57.091 55.300 0.069 0.000 1.117 212 M CB -1.442 31.187 32.600 0.048 0.000 1.320 212 M HN 0.260 nan 8.290 nan 0.000 0.408 213 Y N 1.196 121.479 120.300 -0.027 0.000 2.128 213 Y HA -0.134 4.416 4.550 0.000 0.000 0.284 213 Y C 2.318 178.202 175.900 -0.027 0.000 1.154 213 Y CA 1.962 60.041 58.100 -0.035 0.000 1.149 213 Y CB -0.929 37.502 38.460 -0.049 0.000 0.976 213 Y HN 0.254 nan 8.280 nan 0.000 0.505 214 G N 0.474 109.262 108.800 -0.021 0.000 2.442 214 G HA2 -0.290 3.670 3.960 0.000 0.000 0.219 214 G HA3 -0.290 3.670 3.960 0.000 0.000 0.219 214 G C 1.726 176.496 174.900 -0.217 0.000 1.141 214 G CA 1.096 46.141 45.100 -0.092 0.000 0.763 214 G HN 0.529 nan 8.290 nan 0.000 0.554 215 L N 0.453 121.574 121.223 -0.171 0.000 2.007 215 L HA 0.224 4.564 4.340 0.000 0.000 0.205 215 L C 3.151 179.904 176.870 -0.195 0.000 1.073 215 L CA 1.627 56.322 54.840 -0.241 0.000 0.744 215 L CB -0.379 41.604 42.059 -0.127 0.000 0.898 215 L HN 0.224 nan 8.230 nan 0.000 0.435 216 A N -0.154 122.576 122.820 -0.151 0.000 2.084 216 A HA -0.250 4.070 4.320 0.000 0.000 0.221 216 A C 2.247 179.709 177.584 -0.203 0.000 1.161 216 A CA 2.061 54.014 52.037 -0.140 0.000 0.653 216 A CB -0.962 17.986 19.000 -0.088 0.000 0.802 216 A HN 0.618 nan 8.150 nan 0.000 0.457 217 L N -1.237 119.793 121.223 -0.321 0.000 2.023 217 L HA -0.091 4.249 4.340 0.000 0.000 0.205 217 L C 2.368 179.106 176.870 -0.221 0.000 1.073 217 L CA 1.589 56.218 54.840 -0.351 0.000 0.745 217 L CB -0.246 41.493 42.059 -0.534 0.000 0.900 217 L HN 0.122 nan 8.230 nan 0.000 0.435 218 K N 0.210 120.484 120.400 -0.209 0.000 2.280 218 K HA -0.219 4.101 4.320 0.000 0.000 0.202 218 K C 1.832 178.358 176.600 -0.123 0.000 1.047 218 K CA 1.189 57.382 56.287 -0.156 0.000 0.942 218 K CB -0.072 32.326 32.500 -0.169 0.000 0.739 218 K HN 0.529 nan 8.250 nan 0.000 0.457 219 E N 0.871 120.995 120.200 -0.127 0.000 2.017 219 E HA -0.218 4.132 4.350 0.000 0.000 0.193 219 E C 1.794 178.347 176.600 -0.080 0.000 0.997 219 E CA 1.276 57.620 56.400 -0.093 0.000 0.804 219 E CB -0.032 29.614 29.700 -0.089 0.000 0.757 219 E HN 0.313 nan 8.360 nan 0.000 0.448 220 E N -0.550 119.595 120.200 -0.092 0.000 2.118 220 E HA -0.162 4.188 4.350 0.000 0.000 0.195 220 E C 1.972 178.531 176.600 -0.068 0.000 0.992 220 E CA 1.104 57.457 56.400 -0.079 0.000 0.804 220 E CB -0.339 29.306 29.700 -0.092 0.000 0.741 220 E HN 0.424 nan 8.360 nan 0.000 0.458 221 G N 0.525 109.278 108.800 -0.079 0.000 2.446 221 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 221 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 221 G C 1.541 176.415 174.900 -0.044 0.000 1.168 221 G CA 0.626 45.688 45.100 -0.064 0.000 0.771 221 G HN 0.183 nan 8.290 nan 0.000 0.551 222 Q N 0.081 119.855 119.800 -0.043 0.000 2.020 222 Q HA 0.079 4.419 4.340 0.000 0.000 0.198 222 Q C 2.893 178.889 176.000 -0.006 0.000 0.974 222 Q CA 0.638 56.427 55.803 -0.024 0.000 0.829 222 Q CB -0.682 28.040 28.738 -0.027 0.000 0.894 222 Q HN 0.495 nan 8.270 nan 0.000 0.433 223 L N 0.408 121.624 121.223 -0.012 0.000 2.064 223 L HA -0.273 4.067 4.340 0.000 0.000 0.216 223 L C 2.440 179.328 176.870 0.031 0.000 1.077 223 L CA 1.104 55.948 54.840 0.007 0.000 0.766 223 L CB -0.602 41.449 42.059 -0.013 0.000 0.890 223 L HN 0.198 nan 8.230 nan 0.000 0.435 224 L N -0.629 120.598 121.223 0.008 0.000 2.049 224 L HA -0.032 4.308 4.340 0.000 0.000 0.203 224 L C 1.031 177.912 176.870 0.018 0.000 1.074 224 L CA 1.753 56.601 54.840 0.013 0.000 0.749 224 L CB -0.143 41.910 42.059 -0.010 0.000 0.907 224 L HN 0.274 nan 8.230 nan 0.000 0.439 225 N N 0.347 119.052 118.700 0.008 0.000 2.757 225 N HA 0.266 5.006 4.740 0.000 0.000 0.296 225 N C -0.250 175.268 175.510 0.012 0.000 1.874 225 N CA 0.148 53.203 53.050 0.008 0.000 0.885 225 N CB 0.819 39.304 38.487 -0.002 0.000 1.242 225 N HN 0.246 nan 8.380 nan 0.000 0.488 226 G N 0.153 108.969 108.800 0.028 0.000 2.358 226 G HA2 0.023 3.983 3.960 0.000 0.000 0.273 226 G HA3 0.023 3.983 3.960 0.000 0.000 0.273 226 G C 0.831 175.748 174.900 0.029 0.000 1.215 226 G CA -0.235 44.881 45.100 0.028 0.000 0.910 226 G HN 0.195 nan 8.290 nan 0.000 0.467 227 D N 2.329 122.739 120.400 0.018 0.000 2.123 227 D HA -0.133 4.507 4.640 0.000 0.000 0.196 227 D C 2.237 178.551 176.300 0.024 0.000 0.992 227 D CA 2.054 56.064 54.000 0.017 0.000 0.833 227 D CB 0.118 40.925 40.800 0.011 0.000 0.954 227 D HN 0.813 nan 8.370 nan 0.000 0.455 228 G N -0.211 108.605 108.800 0.027 0.000 2.199 228 G HA2 -0.265 3.695 3.960 0.000 0.000 0.254 228 G HA3 -0.265 3.695 3.960 0.000 0.000 0.254 228 G C 0.490 175.403 174.900 0.023 0.000 0.982 228 G CA 0.618 45.738 45.100 0.032 0.000 0.632 228 G HN 0.317 nan 8.290 nan 0.000 0.529 229 T N 1.993 116.557 114.554 0.017 0.000 2.743 229 T HA 0.510 4.860 4.350 0.000 0.000 0.290 229 T C 1.602 176.309 174.700 0.012 0.000 0.908 229 T CA 1.184 63.292 62.100 0.013 0.000 1.092 229 T CB 0.522 69.396 68.868 0.011 0.000 0.882 229 T HN 1.925 nan 8.240 nan 0.000 0.531 230 G N 4.678 113.484 108.800 0.011 0.000 2.629 230 G HA2 -0.345 3.615 3.960 0.000 0.000 0.313 230 G HA3 -0.345 3.615 3.960 0.000 0.000 0.313 230 G C 0.893 175.799 174.900 0.010 0.000 1.217 230 G CA 0.456 45.562 45.100 0.010 0.000 0.994 230 G HN 0.630 nan 8.290 nan 0.000 0.549 231 D N 1.772 122.177 120.400 0.009 0.000 2.178 231 D HA -0.056 4.584 4.640 0.000 0.000 0.201 231 D C 1.106 177.411 176.300 0.007 0.000 0.980 231 D CA 0.693 54.698 54.000 0.009 0.000 0.842 231 D CB -0.293 40.512 40.800 0.009 0.000 0.948 231 D HN 0.349 nan 8.370 nan 0.000 0.472 232 N N 1.463 120.168 118.700 0.007 0.000 2.412 232 N HA 0.014 4.754 4.740 0.000 0.000 0.254 232 N C 0.620 176.138 175.510 0.012 0.000 1.232 232 N CA 0.143 53.197 53.050 0.007 0.000 0.880 232 N CB 1.294 39.785 38.487 0.007 0.000 1.076 232 N HN 0.134 nan 8.380 nan 0.000 0.458 233 L N 1.018 122.248 121.223 0.011 0.000 2.456 233 L HA 0.032 4.372 4.340 0.000 0.000 0.246 233 L C 1.148 178.040 176.870 0.037 0.000 1.238 233 L CA 0.138 54.989 54.840 0.018 0.000 0.826 233 L CB 0.277 42.342 42.059 0.010 0.000 1.150 233 L HN 0.541 nan 8.230 nan 0.000 0.514 234 E N 0.049 120.283 120.200 0.057 0.000 2.167 234 E HA 0.256 4.606 4.350 0.000 0.000 0.247 234 E C -0.088 176.628 176.600 0.193 0.000 0.961 234 E CA -0.481 55.986 56.400 0.111 0.000 0.797 234 E CB 0.658 30.441 29.700 0.138 0.000 1.182 234 E HN 0.642 nan 8.360 nan 0.000 0.437 235 G N 2.873 111.752 108.800 0.133 0.000 2.699 235 G HA2 -0.042 3.918 3.960 0.000 0.000 0.246 235 G HA3 -0.042 3.918 3.960 0.000 0.000 0.246 235 G C 1.050 176.044 174.900 0.155 0.000 1.219 235 G CA -0.598 44.587 45.100 0.142 0.000 0.866 235 G HN 0.472 nan 8.290 nan 0.000 0.572 236 L N 0.692 121.989 121.223 0.122 0.000 1.971 236 L HA -0.114 4.226 4.340 0.000 0.000 0.215 236 L C 2.258 179.103 176.870 -0.043 0.000 1.072 236 L CA 1.528 56.374 54.840 0.011 0.000 0.758 236 L CB -1.102 41.009 42.059 0.085 0.000 0.889 236 L HN 0.514 nan 8.230 nan 0.000 0.433 237 N N 0.344 119.041 118.700 -0.006 0.000 2.678 237 N HA -0.146 4.594 4.740 0.000 0.000 0.199 237 N C 1.495 176.989 175.510 -0.027 0.000 1.353 237 N CA 0.482 53.517 53.050 -0.026 0.000 0.916 237 N CB 0.210 38.685 38.487 -0.019 0.000 1.057 237 N HN 0.334 nan 8.380 nan 0.000 0.449 238 K N 0.129 120.513 120.400 -0.027 0.000 2.325 238 K HA 0.046 4.366 4.320 0.000 0.000 0.203 238 K C 1.729 178.308 176.600 -0.035 0.000 1.128 238 K CA 0.420 56.699 56.287 -0.013 0.000 0.931 238 K CB -0.278 32.235 32.500 0.022 0.000 1.125 238 K HN -0.052 nan 8.250 nan 0.000 0.487 239 V N -0.732 119.132 119.914 -0.083 0.000 2.649 239 V HA 0.399 4.519 4.120 0.000 0.000 0.248 239 V C 1.077 177.105 176.094 -0.111 0.000 1.054 239 V CA 0.226 62.462 62.300 -0.107 0.000 1.073 239 V CB -1.248 30.447 31.823 -0.213 0.000 0.699 239 V HN 0.225 nan 8.190 nan 0.000 0.463 240 A N 1.905 124.645 122.820 -0.134 0.000 2.608 240 A HA 0.218 4.538 4.320 0.000 0.000 0.239 240 A C 0.737 178.284 177.584 -0.063 0.000 1.018 240 A CA 1.037 53.013 52.037 -0.101 0.000 0.766 240 A CB -0.828 18.120 19.000 -0.087 0.000 0.928 240 A HN 0.631 nan 8.150 nan 0.000 0.512 241 T N 2.579 117.103 114.554 -0.050 0.000 2.916 241 T HA 0.434 4.784 4.350 0.000 0.000 0.303 241 T C 0.821 175.511 174.700 -0.017 0.000 1.025 241 T CA 0.456 62.538 62.100 -0.030 0.000 1.142 241 T CB 0.765 69.617 68.868 -0.027 0.000 0.947 241 T HN 1.170 nan 8.240 nan 0.000 0.544 242 A N 2.927 125.742 122.820 -0.009 0.000 2.445 242 A HA 0.322 4.642 4.320 0.000 0.000 0.242 242 A C -0.110 177.508 177.584 0.057 0.000 1.075 242 A CA -0.492 51.554 52.037 0.015 0.000 0.777 242 A CB -0.221 18.786 19.000 0.012 0.000 1.013 242 A HN 0.833 nan 8.150 nan 0.000 0.493 243 Y N 1.708 121.993 120.300 -0.025 0.000 2.620 243 Y HA 0.076 4.626 4.550 0.000 0.000 0.330 243 Y C 0.414 176.334 175.900 0.033 0.000 1.186 243 Y CA 0.126 58.247 58.100 0.035 0.000 1.467 243 Y CB 0.411 38.933 38.460 0.104 0.000 1.262 243 Y HN 0.686 nan 8.280 nan 0.000 0.550 244 D N 4.628 124.667 120.400 -0.602 0.000 2.338 244 D HA 0.018 4.658 4.640 0.000 0.000 0.255 244 D C 0.681 176.569 176.300 -0.688 0.000 1.237 244 D CA 0.279 53.984 54.000 -0.492 0.000 0.883 244 D CB 1.195 41.798 40.800 -0.328 0.000 1.087 244 D HN 0.820 nan 8.370 nan 0.000 0.485 245 T N 1.214 115.583 114.554 -0.309 0.000 2.977 245 T HA -0.165 4.185 4.350 0.000 0.000 0.271 245 T C 1.986 176.592 174.700 -0.157 0.000 1.105 245 T CA 1.344 63.356 62.100 -0.146 0.000 1.116 245 T CB 0.008 68.864 68.868 -0.020 0.000 0.878 245 T HN 0.498 nan 8.240 nan 0.000 0.509 246 S N 2.187 117.777 115.700 -0.184 0.000 2.399 246 S HA -0.022 4.449 4.470 0.000 0.000 0.231 246 S C 1.988 176.483 174.600 -0.175 0.000 1.022 246 S CA 0.712 58.829 58.200 -0.139 0.000 0.983 246 S CB -0.828 62.306 63.200 -0.110 0.000 0.803 246 S HN 0.516 nan 8.310 nan 0.000 0.480 247 L N 1.327 122.384 121.223 -0.276 0.000 2.275 247 L HA 0.026 4.366 4.340 0.000 0.000 0.215 247 L C 0.474 177.037 176.870 -0.513 0.000 1.119 247 L CA 0.337 54.950 54.840 -0.379 0.000 0.790 247 L CB -0.968 40.841 42.059 -0.417 0.000 0.919 247 L HN 0.307 nan 8.230 nan 0.000 0.443 248 N N 1.283 119.821 118.700 -0.269 0.000 2.468 248 N HA 0.290 5.030 4.740 0.000 0.000 0.265 248 N C 0.020 175.482 175.510 -0.080 0.000 1.199 248 N CA 0.303 53.274 53.050 -0.132 0.000 0.928 248 N CB 1.475 39.968 38.487 0.011 0.000 1.059 248 N HN 0.130 nan 8.380 nan 0.000 0.467 249 A N 1.411 124.218 122.820 -0.020 0.000 2.468 249 A HA 0.608 4.928 4.320 0.000 0.000 0.270 249 A C 0.001 177.599 177.584 0.022 0.000 1.217 249 A CA -0.628 51.413 52.037 0.007 0.000 0.908 249 A CB 0.059 19.081 19.000 0.036 0.000 1.423 249 A HN 0.567 nan 8.150 nan 0.000 0.459 250 T N -1.388 113.178 114.554 0.020 0.000 2.779 250 T HA 0.473 4.823 4.350 0.000 0.000 0.296 250 T C 0.804 175.518 174.700 0.024 0.000 0.938 250 T CA 0.459 62.570 62.100 0.018 0.000 1.119 250 T CB 0.126 69.001 68.868 0.011 0.000 0.891 250 T HN 2.421 nan 8.240 nan 0.000 0.526 251 G N 3.118 111.932 108.800 0.022 0.000 2.367 251 G HA2 -0.156 3.804 3.960 0.000 0.000 0.295 251 G HA3 -0.156 3.804 3.960 0.000 0.000 0.295 251 G C -0.524 174.395 174.900 0.030 0.000 1.019 251 G CA -0.438 44.675 45.100 0.022 0.000 1.224 251 G HN 0.898 nan 8.290 nan 0.000 0.510 252 D N 0.615 121.037 120.400 0.038 0.000 2.193 252 D HA 0.514 5.154 4.640 0.000 0.000 0.244 252 D C 1.280 177.592 176.300 0.021 0.000 1.064 252 D CA 0.497 54.528 54.000 0.051 0.000 0.845 252 D CB 1.449 42.314 40.800 0.107 0.000 1.148 252 D HN 0.486 nan 8.370 nan 0.000 0.464 253 T N -0.491 114.077 114.554 0.023 0.000 2.813 253 T HA 0.162 4.512 4.350 0.000 0.000 0.297 253 T C 1.357 176.040 174.700 -0.028 0.000 1.036 253 T CA -0.435 61.673 62.100 0.013 0.000 1.044 253 T CB 1.180 70.074 68.868 0.044 0.000 0.993 253 T HN 0.277 nan 8.240 nan 0.000 0.535 254 R N 0.745 121.214 120.500 -0.052 0.000 2.200 254 R HA -0.066 4.274 4.340 0.000 0.000 0.234 254 R C 2.647 178.894 176.300 -0.088 0.000 1.127 254 R CA 1.172 57.164 56.100 -0.180 0.000 0.989 254 R CB -0.780 29.509 30.300 -0.019 0.000 0.869 254 R HN 0.830 nan 8.270 nan 0.000 0.459 255 A N 1.309 124.171 122.820 0.069 0.000 1.898 255 A HA -0.168 4.152 4.320 0.000 0.000 0.216 255 A C 1.597 179.281 177.584 0.167 0.000 1.181 255 A CA 1.434 53.596 52.037 0.207 0.000 0.620 255 A CB -0.244 18.932 19.000 0.294 0.000 0.819 255 A HN 0.180 nan 8.150 nan 0.000 0.442 256 D N 0.262 120.699 120.400 0.062 0.000 2.123 256 D HA -0.163 4.477 4.640 0.000 0.000 0.196 256 D C 1.925 178.138 176.300 -0.145 0.000 0.992 256 D CA 1.553 55.502 54.000 -0.085 0.000 0.833 256 D CB -0.330 40.447 40.800 -0.039 0.000 0.954 256 D HN 0.537 nan 8.370 nan 0.000 0.455 257 I N 1.135 121.690 120.570 -0.025 0.000 2.118 257 I HA -0.293 3.877 4.170 0.000 0.000 0.241 257 I C 2.549 178.597 176.117 -0.114 0.000 1.070 257 I CA 1.012 62.285 61.300 -0.046 0.000 1.327 257 I CB -0.364 37.364 38.000 -0.453 0.000 1.034 257 I HN -0.033 nan 8.210 nan 0.000 0.405 258 I N 0.963 121.437 120.570 -0.161 0.000 2.163 258 I HA -0.317 3.854 4.170 0.000 0.000 0.243 258 I C 2.853 178.956 176.117 -0.024 0.000 1.085 258 I CA 1.544 62.808 61.300 -0.059 0.000 1.347 258 I CB -0.626 37.441 38.000 0.112 0.000 1.044 258 I HN 0.208 nan 8.210 nan 0.000 0.408 259 A N 0.166 122.879 122.820 -0.178 0.000 1.908 259 A HA -0.257 4.063 4.320 0.000 0.000 0.218 259 A C 2.229 179.679 177.584 -0.222 0.000 1.181 259 A CA 1.720 53.452 52.037 -0.509 0.000 0.627 259 A CB -0.965 17.491 19.000 -0.906 0.000 0.818 259 A HN 0.442 nan 8.150 nan 0.000 0.445 260 H N -0.313 118.753 119.070 -0.007 0.000 2.352 260 H HA -0.086 4.470 4.556 0.000 0.000 0.299 260 H C 2.581 178.098 175.328 0.314 0.000 1.097 260 H CA 1.490 57.643 56.048 0.175 0.000 1.311 260 H CB -0.639 29.306 29.762 0.306 0.000 1.377 260 H HN 0.532 nan 8.280 nan 0.000 0.504 261 A N 1.252 124.334 122.820 0.436 0.000 1.858 261 A HA -0.129 4.191 4.320 0.000 0.000 0.216 261 A C 2.692 180.425 177.584 0.247 0.000 1.190 261 A CA 1.408 53.694 52.037 0.415 0.000 0.617 261 A CB -0.909 18.341 19.000 0.415 0.000 0.827 261 A HN 0.322 nan 8.150 nan 0.000 0.443 262 I N -1.542 119.126 120.570 0.162 0.000 2.236 262 I HA -0.334 3.836 4.170 0.000 0.000 0.249 262 I C 2.498 178.681 176.117 0.109 0.000 1.102 262 I CA 2.110 63.472 61.300 0.104 0.000 1.365 262 I CB -0.496 37.517 38.000 0.021 0.000 1.051 262 I HN 0.607 nan 8.210 nan 0.000 0.420 263 Y N 1.601 121.918 120.300 0.028 0.000 2.163 263 Y HA -0.278 4.272 4.550 0.000 0.000 0.288 263 Y C 2.658 178.584 175.900 0.044 0.000 1.136 263 Y CA 1.781 59.896 58.100 0.025 0.000 1.147 263 Y CB -0.636 37.840 38.460 0.027 0.000 0.987 263 Y HN 0.134 nan 8.280 nan 0.000 0.509 264 Q N -0.260 119.433 119.800 -0.178 0.000 2.308 264 Q HA -0.162 4.178 4.340 0.000 0.000 0.209 264 Q C 1.955 177.835 176.000 -0.201 0.000 0.985 264 Q CA 1.879 57.526 55.803 -0.261 0.000 0.881 264 Q CB -0.111 28.623 28.738 -0.007 0.000 0.917 264 Q HN 0.492 nan 8.270 nan 0.000 0.443 265 V N -0.155 119.698 119.914 -0.102 0.000 2.379 265 V HA -0.207 3.913 4.120 0.000 0.000 0.245 265 V C 2.076 178.124 176.094 -0.078 0.000 1.044 265 V CA 2.069 64.337 62.300 -0.054 0.000 1.036 265 V CB -0.785 31.036 31.823 -0.004 0.000 0.664 265 V HN 0.412 nan 8.190 nan 0.000 0.453 266 T N -0.269 114.209 114.554 -0.128 0.000 2.977 266 T HA -0.149 4.201 4.350 0.000 0.000 0.271 266 T C 1.495 176.082 174.700 -0.189 0.000 1.105 266 T CA 0.916 62.946 62.100 -0.117 0.000 1.116 266 T CB -0.281 68.550 68.868 -0.063 0.000 0.878 266 T HN 0.561 nan 8.240 nan 0.000 0.509 267 E N 1.438 121.463 120.200 -0.292 0.000 2.516 267 E HA -0.014 4.336 4.350 0.000 0.000 0.199 267 E C 1.695 178.209 176.600 -0.143 0.000 1.069 267 E CA 0.599 56.851 56.400 -0.248 0.000 0.876 267 E CB -0.001 29.518 29.700 -0.302 0.000 0.843 267 E HN 0.621 nan 8.360 nan 0.000 0.530 268 S N -0.238 115.394 115.700 -0.112 0.000 2.650 268 S HA 0.100 4.570 4.470 0.000 0.000 0.240 268 S C 0.453 174.914 174.600 -0.232 0.000 1.007 268 S CA -0.358 57.794 58.200 -0.081 0.000 0.984 268 S CB 0.470 63.703 63.200 0.054 0.000 0.910 268 S HN 0.002 nan 8.310 nan 0.000 0.509 269 E N -0.370 119.693 120.200 -0.228 0.000 3.370 269 E HA -0.190 4.160 4.350 0.000 0.000 0.291 269 E C -0.855 175.511 176.600 -0.390 0.000 0.916 269 E CA 0.898 57.108 56.400 -0.317 0.000 0.981 269 E CB -2.095 27.362 29.700 -0.405 0.000 1.498 269 E HN 0.758 nan 8.360 nan 0.000 0.452 270 F N 0.586 120.517 119.950 -0.032 0.000 2.480 270 F HA 0.308 4.835 4.527 0.000 0.000 0.329 270 F C 1.125 176.910 175.800 -0.026 0.000 1.091 270 F CA -0.693 57.292 58.000 -0.026 0.000 0.972 270 F CB 1.400 40.379 39.000 -0.035 0.000 1.150 270 F HN -0.195 nan 8.300 nan 0.000 0.467 271 S N 2.026 117.863 115.700 0.230 0.000 2.584 271 S HA 0.738 5.208 4.470 0.000 0.000 0.273 271 S C -0.086 174.569 174.600 0.092 0.000 1.311 271 S CA -1.007 57.270 58.200 0.128 0.000 1.034 271 S CB 1.479 64.747 63.200 0.115 0.000 0.939 271 S HN 0.796 nan 8.310 nan 0.000 0.513 272 A N 1.265 124.133 122.820 0.080 0.000 2.366 272 A HA 0.582 4.902 4.320 0.000 0.000 0.249 272 A C 1.095 178.748 177.584 0.115 0.000 1.084 272 A CA -0.121 51.960 52.037 0.073 0.000 0.794 272 A CB 0.547 19.610 19.000 0.105 0.000 1.034 272 A HN 1.023 nan 8.150 nan 0.000 0.491 273 S N -0.476 115.332 115.700 0.180 0.000 2.665 273 S HA 0.487 4.957 4.470 0.000 0.000 0.240 273 S C 0.662 175.420 174.600 0.263 0.000 1.081 273 S CA 0.958 59.300 58.200 0.237 0.000 0.887 273 S CB 0.045 63.434 63.200 0.316 0.000 0.805 273 S HN 1.804 nan 8.310 nan 0.000 0.486 274 G N 0.327 109.374 108.800 0.411 0.000 2.550 274 G HA2 0.562 4.522 3.960 0.000 0.000 0.293 274 G HA3 0.562 4.522 3.960 0.000 0.000 0.293 274 G C -2.058 173.014 174.900 0.286 0.000 1.402 274 G CA -0.729 44.511 45.100 0.234 0.000 0.784 274 G HN 0.268 nan 8.290 nan 0.000 0.482 275 I N 0.250 120.891 120.570 0.118 0.000 2.498 275 I HA 0.482 4.652 4.170 0.000 0.000 0.290 275 I C -0.633 175.492 176.117 0.013 0.000 1.032 275 I CA -1.093 60.292 61.300 0.141 0.000 1.073 275 I CB 2.325 40.422 38.000 0.161 0.000 1.251 275 I HN 0.177 nan 8.210 nan 0.000 0.426 276 V N 7.288 127.239 119.914 0.062 0.000 2.417 276 V HA 0.596 4.716 4.120 0.000 0.000 0.291 276 V C -0.137 175.989 176.094 0.053 0.000 1.024 276 V CA -0.385 61.908 62.300 -0.012 0.000 0.861 276 V CB 1.712 33.510 31.823 -0.042 0.000 0.985 276 V HN 0.501 nan 8.190 nan 0.000 0.436 277 L N 2.899 124.116 121.223 -0.010 0.000 2.409 277 L HA 0.579 4.919 4.340 0.000 0.000 0.255 277 L C -0.318 176.541 176.870 -0.018 0.000 1.027 277 L CA -0.776 54.071 54.840 0.011 0.000 0.834 277 L CB 2.179 44.265 42.059 0.044 0.000 1.426 277 L HN 0.519 nan 8.230 nan 0.000 0.411 278 N N 1.306 119.993 118.700 -0.021 0.000 2.470 278 N HA 0.164 4.904 4.740 0.000 0.000 0.268 278 N C -2.043 173.489 175.510 0.035 0.000 1.136 278 N CA -1.420 51.622 53.050 -0.014 0.000 0.961 278 N CB 1.904 40.371 38.487 -0.033 0.000 1.067 278 N HN 0.269 nan 8.380 nan 0.000 0.468 279 P HA -0.229 nan 4.420 nan 0.000 0.220 279 P C 1.282 178.677 177.300 0.157 0.000 1.155 279 P CA 1.602 64.766 63.100 0.107 0.000 0.880 279 P CB 0.178 31.901 31.700 0.038 0.000 0.790 280 R N -0.397 120.152 120.500 0.080 0.000 2.073 280 R HA -0.158 4.182 4.340 0.000 0.000 0.234 280 R C 1.917 178.280 176.300 0.105 0.000 1.134 280 R CA 1.953 58.105 56.100 0.086 0.000 0.952 280 R CB -0.730 29.594 30.300 0.040 0.000 0.850 280 R HN 0.133 nan 8.270 nan 0.000 0.433 281 D N -0.054 120.372 120.400 0.044 0.000 2.092 281 D HA -0.261 4.379 4.640 0.000 0.000 0.193 281 D C 1.625 177.959 176.300 0.057 0.000 0.994 281 D CA 1.306 55.297 54.000 -0.016 0.000 0.828 281 D CB -0.599 40.075 40.800 -0.211 0.000 0.963 281 D HN 0.483 nan 8.370 nan 0.000 0.450 282 W N 1.940 123.202 121.300 -0.064 0.000 2.350 282 W HA -0.265 4.395 4.660 0.000 0.000 0.289 282 W C 2.066 178.557 176.519 -0.046 0.000 1.215 282 W CA 1.490 58.800 57.345 -0.058 0.000 1.236 282 W CB -0.520 28.904 29.460 -0.060 0.000 1.130 282 W HN 0.133 nan 8.180 nan 0.000 0.541 283 H N 1.499 120.448 119.070 -0.201 0.000 2.267 283 H HA -0.178 4.378 4.556 0.000 0.000 0.297 283 H C 1.736 176.877 175.328 -0.312 0.000 1.080 283 H CA 2.817 58.678 56.048 -0.311 0.000 1.278 283 H CB -0.829 28.869 29.762 -0.106 0.000 1.365 283 H HN 0.007 nan 8.280 nan 0.000 0.489 284 N N -0.190 118.317 118.700 -0.322 0.000 2.513 284 N HA -0.081 4.659 4.740 0.000 0.000 0.187 284 N C 1.656 177.017 175.510 -0.249 0.000 1.056 284 N CA 1.204 54.075 53.050 -0.299 0.000 0.907 284 N CB -0.091 38.342 38.487 -0.090 0.000 0.954 284 N HN 0.513 nan 8.380 nan 0.000 0.445 285 I N -0.429 119.951 120.570 -0.317 0.000 2.429 285 I HA -0.019 4.151 4.170 0.000 0.000 0.247 285 I C 2.058 177.894 176.117 -0.468 0.000 1.099 285 I CA 0.409 61.537 61.300 -0.286 0.000 1.422 285 I CB -0.259 37.592 38.000 -0.249 0.000 1.112 285 I HN 0.043 nan 8.210 nan 0.000 0.430 286 A N 0.879 123.169 122.820 -0.884 0.000 2.131 286 A HA -0.079 4.241 4.320 0.000 0.000 0.220 286 A C 1.969 179.325 177.584 -0.380 0.000 1.158 286 A CA 1.191 52.668 52.037 -0.933 0.000 0.665 286 A CB -0.706 17.685 19.000 -1.016 0.000 0.795 286 A HN 0.451 nan 8.150 nan 0.000 0.460 287 L N -0.093 120.938 121.223 -0.319 0.000 2.685 287 L HA 0.250 4.590 4.340 0.000 0.000 0.233 287 L C -0.226 176.728 176.870 0.139 0.000 1.173 287 L CA -0.449 54.314 54.840 -0.127 0.000 0.961 287 L CB -0.216 41.705 42.059 -0.231 0.000 1.217 287 L HN 0.254 nan 8.230 nan 0.000 0.478 288 L N 1.078 122.384 121.223 0.139 0.000 2.416 288 L HA 0.116 4.456 4.340 0.000 0.000 0.272 288 L C -0.005 176.964 176.870 0.165 0.000 1.161 288 L CA 0.416 55.342 54.840 0.142 0.000 0.845 288 L CB 0.470 42.617 42.059 0.148 0.000 1.119 288 L HN 0.147 nan 8.230 nan 0.000 0.464 289 K N 1.252 121.685 120.400 0.056 0.000 2.318 289 K HA 0.343 4.663 4.320 0.000 0.000 0.249 289 K C -0.904 175.667 176.600 -0.048 0.000 0.942 289 K CA -0.882 55.378 56.287 -0.046 0.000 0.808 289 K CB 1.697 34.102 32.500 -0.158 0.000 1.189 289 K HN 0.536 nan 8.250 nan 0.000 0.428 290 D N -0.476 119.883 120.400 -0.069 0.000 2.414 290 D HA 0.018 4.658 4.640 0.000 0.000 0.251 290 D C 0.121 176.387 176.300 -0.057 0.000 1.252 290 D CA -0.431 53.536 54.000 -0.055 0.000 0.999 290 D CB 0.400 41.166 40.800 -0.058 0.000 1.093 290 D HN 0.483 nan 8.370 nan 0.000 0.515 291 N N -0.667 118.007 118.700 -0.042 0.000 2.520 291 N HA -0.115 4.625 4.740 0.000 0.000 0.185 291 N C 0.902 176.385 175.510 -0.045 0.000 1.068 291 N CA 0.371 53.398 53.050 -0.038 0.000 0.911 291 N CB 0.152 38.623 38.487 -0.027 0.000 0.961 291 N HN 0.384 nan 8.380 nan 0.000 0.446 292 E N -0.656 119.511 120.200 -0.054 0.000 2.127 292 E HA 0.080 4.430 4.350 0.000 0.000 0.191 292 E C 1.626 178.179 176.600 -0.078 0.000 0.964 292 E CA 0.959 57.325 56.400 -0.057 0.000 0.832 292 E CB 0.325 29.994 29.700 -0.052 0.000 0.790 292 E HN 0.435 nan 8.360 nan 0.000 0.465 293 G N 0.279 109.014 108.800 -0.108 0.000 3.611 293 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 293 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 293 G C 0.381 175.124 174.900 -0.261 0.000 1.023 293 G CA -0.598 44.404 45.100 -0.164 0.000 0.887 293 G HN -0.071 nan 8.290 nan 0.000 0.420 294 R N 0.363 120.746 120.500 -0.195 0.000 2.758 294 R HA 0.201 4.541 4.340 0.000 0.000 0.263 294 R C -0.376 175.790 176.300 -0.224 0.000 1.010 294 R CA 0.168 56.151 56.100 -0.196 0.000 1.114 294 R CB -0.160 30.089 30.300 -0.084 0.000 0.985 294 R HN 0.409 nan 8.270 nan 0.000 0.439 295 Y N 1.311 121.601 120.300 -0.017 0.000 2.299 295 Y HA 0.019 4.569 4.550 0.000 0.000 0.326 295 Y C 1.912 177.792 175.900 -0.034 0.000 1.164 295 Y CA -0.699 57.397 58.100 -0.006 0.000 1.234 295 Y CB 0.687 39.158 38.460 0.018 0.000 1.219 295 Y HN 0.333 nan 8.280 nan 0.000 0.497 296 I N 1.120 121.773 120.570 0.139 0.000 2.233 296 I HA -0.244 3.926 4.170 0.000 0.000 0.243 296 I C 1.300 177.256 176.117 -0.269 0.000 1.093 296 I CA 1.673 62.889 61.300 -0.140 0.000 1.380 296 I CB -0.853 36.973 38.000 -0.290 0.000 1.067 296 I HN 0.613 nan 8.210 nan 0.000 0.413 297 F N 0.183 120.114 119.950 -0.031 0.000 2.399 297 F HA 0.327 4.854 4.527 0.000 0.000 0.282 297 F C 2.278 178.057 175.800 -0.035 0.000 1.027 297 F CA 0.346 58.310 58.000 -0.061 0.000 1.333 297 F CB -1.486 37.449 39.000 -0.109 0.000 1.132 297 F HN -0.039 nan 8.300 nan 0.000 0.590 298 G N -0.377 108.533 108.800 0.184 0.000 2.572 298 G HA2 0.304 4.264 3.960 0.000 0.000 0.144 298 G HA3 0.304 4.264 3.960 0.000 0.000 0.144 298 G C 0.540 175.502 174.900 0.103 0.000 1.747 298 G CA 0.515 45.642 45.100 0.045 0.000 1.007 298 G HN 0.935 nan 8.290 nan 0.000 0.452 299 G N -1.413 107.474 108.800 0.145 0.000 3.002 299 G HA2 0.099 4.059 3.960 0.000 0.000 0.224 299 G HA3 0.099 4.059 3.960 0.000 0.000 0.224 299 G C -0.960 174.012 174.900 0.121 0.000 1.013 299 G CA 0.162 45.382 45.100 0.199 0.000 1.200 299 G HN 0.494 nan 8.290 nan 0.000 0.589 300 P HA -0.357 nan 4.420 nan 0.000 0.239 300 P C 2.025 179.369 177.300 0.074 0.000 1.080 300 P CA 2.400 65.547 63.100 0.079 0.000 1.012 300 P CB -0.107 31.660 31.700 0.111 0.000 0.725 301 Q N -1.659 118.183 119.800 0.070 0.000 2.290 301 Q HA -0.061 4.279 4.340 0.000 0.000 0.211 301 Q C 0.815 176.852 176.000 0.062 0.000 0.991 301 Q CA 1.242 57.079 55.803 0.056 0.000 0.893 301 Q CB -0.276 28.487 28.738 0.042 0.000 0.913 301 Q HN 0.355 nan 8.270 nan 0.000 0.428 302 A N -0.267 122.595 122.820 0.069 0.000 2.599 302 A HA 0.599 4.919 4.320 0.000 0.000 0.290 302 A C -1.489 176.166 177.584 0.119 0.000 1.101 302 A CA -0.908 51.174 52.037 0.074 0.000 0.674 302 A CB 0.811 19.799 19.000 -0.020 0.000 1.277 302 A HN 0.226 nan 8.150 nan 0.000 0.419 303 F N -0.531 119.421 119.950 0.003 0.000 2.538 303 F HA 0.853 5.380 4.527 0.000 0.000 0.325 303 F C 0.129 175.945 175.800 0.026 0.000 1.066 303 F CA -0.506 57.494 58.000 -0.000 0.000 0.946 303 F CB 1.564 40.561 39.000 -0.006 0.000 1.199 303 F HN 0.589 nan 8.300 nan 0.000 0.473 304 T N 1.234 115.847 114.554 0.099 0.000 2.927 304 T HA 0.488 4.838 4.350 0.000 0.000 0.281 304 T C 0.040 174.838 174.700 0.162 0.000 0.998 304 T CA -0.383 61.742 62.100 0.042 0.000 1.019 304 T CB 0.953 69.910 68.868 0.147 0.000 1.061 304 T HN 0.807 nan 8.240 nan 0.000 0.518 305 S N 1.988 117.748 115.700 0.100 0.000 2.641 305 S HA 0.257 4.727 4.470 0.000 0.000 0.261 305 S C 0.508 175.245 174.600 0.229 0.000 1.257 305 S CA -0.759 57.532 58.200 0.152 0.000 0.983 305 S CB 0.157 63.395 63.200 0.064 0.000 0.990 305 S HN 0.735 nan 8.310 nan 0.000 0.572 306 N N 1.703 120.485 118.700 0.136 0.000 3.303 306 N HA 0.298 5.038 4.740 0.000 0.000 0.304 306 N C -0.941 174.553 175.510 -0.027 0.000 1.302 306 N CA 0.218 53.265 53.050 -0.006 0.000 1.213 306 N CB -0.416 37.927 38.487 -0.239 0.000 1.481 306 N HN 0.391 nan 8.380 nan 0.000 0.546 307 I N 0.243 120.887 120.570 0.124 0.000 2.608 307 I HA 0.457 4.627 4.170 0.000 0.000 0.295 307 I C -0.219 176.011 176.117 0.188 0.000 1.049 307 I CA -0.569 60.797 61.300 0.110 0.000 1.063 307 I CB 2.238 40.292 38.000 0.090 0.000 1.248 307 I HN -0.103 nan 8.210 nan 0.000 0.424 308 M N 5.206 124.904 119.600 0.164 0.000 2.206 308 M HA 0.216 4.696 4.480 0.000 0.000 0.272 308 M C -1.587 174.841 176.300 0.214 0.000 1.012 308 M CA -0.202 55.178 55.300 0.134 0.000 0.986 308 M CB 1.554 34.342 32.600 0.313 0.000 1.740 308 M HN 0.716 nan 8.290 nan 0.000 0.472 309 W N 2.619 124.007 121.300 0.147 0.000 5.121 309 W HA -0.200 4.460 4.660 0.000 0.000 0.372 309 W C 1.070 177.641 176.519 0.087 0.000 1.394 309 W CA 1.083 58.487 57.345 0.098 0.000 0.885 309 W CB -2.343 27.174 29.460 0.095 0.000 2.520 309 W HN 1.122 nan 8.180 nan 0.000 1.455 310 G N -1.522 107.395 108.800 0.196 0.000 2.212 310 G HA2 -0.347 3.613 3.960 0.000 0.000 0.266 310 G HA3 -0.347 3.613 3.960 0.000 0.000 0.266 310 G C 0.170 175.158 174.900 0.147 0.000 0.978 310 G CA 0.312 45.501 45.100 0.148 0.000 0.632 310 G HN 0.437 nan 8.290 nan 0.000 0.537 311 L N 1.427 122.766 121.223 0.193 0.000 2.264 311 L HA 0.411 4.751 4.340 0.000 0.000 0.289 311 L C -2.097 174.846 176.870 0.120 0.000 1.044 311 L CA -2.213 52.727 54.840 0.167 0.000 0.807 311 L CB 1.587 43.775 42.059 0.216 0.000 1.192 311 L HN -0.148 nan 8.230 nan 0.000 0.425 312 P HA 0.011 nan 4.420 nan 0.000 0.265 312 P C -0.740 176.535 177.300 -0.041 0.000 1.193 312 P CA -0.030 63.072 63.100 0.004 0.000 0.765 312 P CB 0.713 32.407 31.700 -0.009 0.000 0.823 313 V N 4.766 124.596 119.914 -0.141 0.000 2.472 313 V HA 0.300 4.420 4.120 0.000 0.000 0.290 313 V C 0.213 176.099 176.094 -0.347 0.000 1.037 313 V CA -0.461 61.673 62.300 -0.276 0.000 0.908 313 V CB 1.966 33.450 31.823 -0.565 0.000 0.985 313 V HN 0.190 nan 8.190 nan 0.000 0.454 314 V N 6.426 126.160 119.914 -0.301 0.000 2.305 314 V HA 0.342 4.462 4.120 0.000 0.000 0.275 314 V C -2.620 173.312 176.094 -0.270 0.000 1.020 314 V CA -1.552 60.583 62.300 -0.275 0.000 0.811 314 V CB 1.581 33.271 31.823 -0.222 0.000 1.031 314 V HN 0.778 nan 8.190 nan 0.000 0.439 315 P HA 0.375 nan 4.420 nan 0.000 0.283 315 P C -0.334 176.882 177.300 -0.141 0.000 1.412 315 P CA 0.021 62.976 63.100 -0.242 0.000 0.912 315 P CB 0.618 32.114 31.700 -0.339 0.000 1.132 316 T N 2.970 117.462 114.554 -0.103 0.000 2.797 316 T HA 0.203 4.553 4.350 0.000 0.000 0.279 316 T C 1.187 175.856 174.700 -0.050 0.000 0.991 316 T CA -0.609 61.446 62.100 -0.075 0.000 0.979 316 T CB 1.700 70.518 68.868 -0.082 0.000 0.943 316 T HN 0.252 nan 8.240 nan 0.000 0.444 317 K N 2.425 122.803 120.400 -0.037 0.000 2.286 317 K HA -0.143 4.177 4.320 0.000 0.000 0.203 317 K C 2.199 178.781 176.600 -0.030 0.000 1.045 317 K CA 1.287 57.558 56.287 -0.026 0.000 0.935 317 K CB -0.219 32.271 32.500 -0.017 0.000 0.737 317 K HN 0.687 nan 8.250 nan 0.000 0.460 318 A N 0.789 123.586 122.820 -0.039 0.000 1.978 318 A HA -0.175 4.145 4.320 0.000 0.000 0.220 318 A C 1.213 178.777 177.584 -0.033 0.000 1.170 318 A CA 0.948 52.960 52.037 -0.042 0.000 0.636 318 A CB -0.355 18.613 19.000 -0.053 0.000 0.810 318 A HN 0.452 nan 8.150 nan 0.000 0.448 319 Q N 0.107 119.888 119.800 -0.031 0.000 2.364 319 Q HA 0.500 4.840 4.340 0.000 0.000 0.267 319 Q C 0.049 176.037 176.000 -0.018 0.000 0.999 319 Q CA 0.464 56.254 55.803 -0.021 0.000 0.886 319 Q CB 0.604 29.331 28.738 -0.018 0.000 1.243 319 Q HN 0.501 nan 8.270 nan 0.000 0.415 320 A N 3.162 125.973 122.820 -0.014 0.000 2.386 320 A HA 0.557 4.877 4.320 0.000 0.000 0.246 320 A C -0.328 177.245 177.584 -0.018 0.000 1.089 320 A CA 0.098 52.128 52.037 -0.012 0.000 0.790 320 A CB 0.011 19.007 19.000 -0.006 0.000 1.042 320 A HN 0.935 nan 8.150 nan 0.000 0.497 321 A N 0.346 123.157 122.820 -0.015 0.000 2.415 321 A HA 0.548 4.868 4.320 0.000 0.000 0.309 321 A C 1.192 178.762 177.584 -0.022 0.000 1.356 321 A CA 0.506 52.527 52.037 -0.026 0.000 0.998 321 A CB -1.047 17.947 19.000 -0.010 0.000 1.145 321 A HN 2.554 nan 8.150 nan 0.000 0.545 322 G N 1.778 110.538 108.800 -0.068 0.000 2.545 322 G HA2 -0.114 3.846 3.960 0.000 0.000 0.195 322 G HA3 -0.114 3.846 3.960 0.000 0.000 0.195 322 G C 0.555 175.493 174.900 0.064 0.000 1.009 322 G CA 0.351 45.442 45.100 -0.015 0.000 0.703 322 G HN 1.585 nan 8.290 nan 0.000 0.479 323 T N -0.257 114.323 114.554 0.044 0.000 2.927 323 T HA 0.827 5.177 4.350 0.000 0.000 0.281 323 T C -0.215 174.584 174.700 0.164 0.000 0.998 323 T CA -0.022 62.122 62.100 0.074 0.000 1.019 323 T CB 2.080 70.943 68.868 -0.009 0.000 1.061 323 T HN 1.517 nan 8.240 nan 0.000 0.518 324 F N -2.312 117.655 119.950 0.027 0.000 2.741 324 F HA 0.786 5.313 4.527 0.000 0.000 0.313 324 F C -1.257 174.598 175.800 0.092 0.000 1.153 324 F CA -1.105 56.923 58.000 0.046 0.000 0.931 324 F CB 1.251 40.311 39.000 0.100 0.000 1.335 324 F HN 0.706 nan 8.300 nan 0.000 0.460 325 T N 1.296 116.039 114.554 0.315 0.000 2.956 325 T HA 0.709 5.059 4.350 0.000 0.000 0.312 325 T C -1.636 173.302 174.700 0.396 0.000 1.151 325 T CA -0.737 61.513 62.100 0.251 0.000 1.024 325 T CB 2.061 71.055 68.868 0.210 0.000 1.140 325 T HN 0.707 nan 8.240 nan 0.000 0.473 326 V N 0.968 121.086 119.914 0.339 0.000 2.932 326 V HA 0.988 5.108 4.120 0.000 0.000 0.307 326 V C 0.244 176.342 176.094 0.008 0.000 1.147 326 V CA -0.348 62.146 62.300 0.323 0.000 0.951 326 V CB 1.886 33.881 31.823 0.287 0.000 1.031 326 V HN 1.321 nan 8.190 nan 0.000 0.426 327 G N 1.978 110.622 108.800 -0.260 0.000 2.325 327 G HA2 0.523 4.483 3.960 0.000 0.000 0.295 327 G HA3 0.523 4.483 3.960 0.000 0.000 0.295 327 G C -0.263 174.216 174.900 -0.701 0.000 1.274 327 G CA 0.086 44.803 45.100 -0.639 0.000 0.857 327 G HN 1.180 nan 8.290 nan 0.000 0.499 328 G N -0.185 108.269 108.800 -0.578 0.000 4.637 328 G HA2 0.480 4.440 3.960 0.000 0.000 0.308 328 G HA3 0.480 4.440 3.960 0.000 0.000 0.308 328 G C 0.875 175.626 174.900 -0.249 0.000 1.377 328 G CA -0.136 44.799 45.100 -0.275 0.000 1.176 328 G HN 0.409 nan 8.290 nan 0.000 0.601 329 F N 1.487 121.411 119.950 -0.043 0.000 2.106 329 F HA -0.265 4.263 4.527 0.000 0.000 0.299 329 F C 2.490 178.241 175.800 -0.082 0.000 1.082 329 F CA 1.396 59.361 58.000 -0.059 0.000 1.244 329 F CB -0.271 38.704 39.000 -0.042 0.000 0.997 329 F HN 0.434 nan 8.300 nan 0.000 0.486 330 D N -0.271 120.220 120.400 0.152 0.000 2.403 330 D HA -0.207 4.433 4.640 0.000 0.000 0.227 330 D C 1.524 177.811 176.300 -0.022 0.000 0.995 330 D CA 1.174 55.201 54.000 0.044 0.000 0.928 330 D CB -0.212 40.616 40.800 0.047 0.000 0.887 330 D HN 0.554 nan 8.370 nan 0.000 0.529 331 M N -1.821 117.739 119.600 -0.066 0.000 2.096 331 M HA 0.266 4.746 4.480 0.000 0.000 0.422 331 M C 0.925 177.120 176.300 -0.176 0.000 0.886 331 M CA 0.207 55.438 55.300 -0.116 0.000 1.103 331 M CB 0.666 33.174 32.600 -0.153 0.000 2.239 331 M HN -0.034 nan 8.290 nan 0.000 0.758 332 A N 0.173 122.880 122.820 -0.189 0.000 2.030 332 A HA 0.460 4.780 4.320 0.000 0.000 0.215 332 A C 0.661 178.148 177.584 -0.161 0.000 1.164 332 A CA 0.806 52.722 52.037 -0.201 0.000 0.697 332 A CB 0.174 19.023 19.000 -0.251 0.000 0.827 332 A HN 0.375 nan 8.150 nan 0.000 0.457 333 S N -1.685 113.892 115.700 -0.206 0.000 2.570 333 S HA 0.553 5.023 4.470 0.000 0.000 0.270 333 S C -0.998 173.360 174.600 -0.403 0.000 1.149 333 S CA -0.633 57.345 58.200 -0.369 0.000 0.837 333 S CB 1.720 64.872 63.200 -0.080 0.000 1.124 333 S HN 0.471 nan 8.310 nan 0.000 0.465 334 Q N 1.260 120.717 119.800 -0.572 0.000 2.347 334 Q HA 0.669 5.009 4.340 0.000 0.000 0.271 334 Q C -1.905 173.897 176.000 -0.330 0.000 1.064 334 Q CA -0.657 54.893 55.803 -0.422 0.000 0.800 334 Q CB 1.686 30.178 28.738 -0.409 0.000 1.304 334 Q HN 0.519 nan 8.270 nan 0.000 0.438 335 V N 3.605 123.322 119.914 -0.328 0.000 2.383 335 V HA 0.336 4.456 4.120 0.000 0.000 0.275 335 V C -1.014 174.904 176.094 -0.293 0.000 1.036 335 V CA -0.390 61.788 62.300 -0.203 0.000 0.889 335 V CB 0.450 32.188 31.823 -0.141 0.000 0.985 335 V HN 0.687 nan 8.190 nan 0.000 0.459 336 W N 2.794 124.067 121.300 -0.045 0.000 2.314 336 W HA 0.490 5.150 4.660 0.000 0.000 0.310 336 W C -0.129 176.381 176.519 -0.015 0.000 1.075 336 W CA -0.493 56.842 57.345 -0.017 0.000 1.253 336 W CB 0.914 30.375 29.460 0.003 0.000 1.238 336 W HN 0.466 nan 8.180 nan 0.000 0.440 337 D N 1.845 122.341 120.400 0.161 0.000 2.249 337 D HA 0.174 4.814 4.640 0.000 0.000 0.246 337 D C 1.186 177.562 176.300 0.128 0.000 1.114 337 D CA -0.314 53.746 54.000 0.102 0.000 0.854 337 D CB 1.485 42.307 40.800 0.037 0.000 1.132 337 D HN 0.198 nan 8.370 nan 0.000 0.461 338 R N 2.863 123.420 120.500 0.096 0.000 2.087 338 R HA 0.307 4.647 4.340 0.000 0.000 0.213 338 R C -0.057 176.276 176.300 0.055 0.000 1.137 338 R CA 0.760 56.907 56.100 0.078 0.000 1.022 338 R CB 0.216 30.552 30.300 0.060 0.000 0.920 338 R HN 0.516 nan 8.270 nan 0.000 0.451 339 M N 1.638 121.264 119.600 0.043 0.000 2.165 339 M HA 0.323 4.803 4.480 0.000 0.000 0.283 339 M C -1.589 174.727 176.300 0.027 0.000 0.978 339 M CA -0.765 54.554 55.300 0.032 0.000 0.948 339 M CB 1.691 34.308 32.600 0.028 0.000 1.599 339 M HN 0.046 nan 8.290 nan 0.000 0.450 340 D N 3.345 123.759 120.400 0.023 0.000 2.419 340 D HA 0.121 4.761 4.640 0.000 0.000 0.236 340 D C 0.118 176.428 176.300 0.017 0.000 1.165 340 D CA 0.385 54.394 54.000 0.016 0.000 0.882 340 D CB 0.929 41.736 40.800 0.012 0.000 1.201 340 D HN 0.792 nan 8.370 nan 0.000 0.443 341 A N 2.329 125.157 122.820 0.013 0.000 2.513 341 A HA 0.230 4.550 4.320 0.000 0.000 0.274 341 A C 0.339 177.937 177.584 0.023 0.000 1.115 341 A CA 0.335 52.383 52.037 0.018 0.000 0.792 341 A CB -0.308 18.700 19.000 0.013 0.000 1.053 341 A HN 0.389 nan 8.150 nan 0.000 0.515 342 T N 1.759 116.331 114.554 0.029 0.000 2.912 342 T HA 0.557 4.907 4.350 0.000 0.000 0.288 342 T C -0.463 174.259 174.700 0.037 0.000 1.030 342 T CA -0.442 61.675 62.100 0.029 0.000 1.020 342 T CB 1.687 70.570 68.868 0.025 0.000 1.056 342 T HN 0.389 nan 8.240 nan 0.000 0.480 343 V N 2.812 122.746 119.914 0.033 0.000 2.380 343 V HA 0.385 4.505 4.120 0.000 0.000 0.286 343 V C -0.314 175.799 176.094 0.032 0.000 1.015 343 V CA -0.713 61.610 62.300 0.038 0.000 0.834 343 V CB 1.256 33.099 31.823 0.033 0.000 1.009 343 V HN 0.836 nan 8.190 nan 0.000 0.428 344 E N 3.231 123.451 120.200 0.034 0.000 2.183 344 E HA 0.686 5.036 4.350 0.000 0.000 0.271 344 E C -1.206 175.411 176.600 0.028 0.000 0.919 344 E CA -0.704 55.711 56.400 0.026 0.000 0.781 344 E CB 2.951 32.663 29.700 0.020 0.000 1.140 344 E HN 0.419 nan 8.360 nan 0.000 0.402 345 V N 1.546 121.474 119.914 0.023 0.000 2.630 345 V HA 0.459 4.579 4.120 0.000 0.000 0.305 345 V C -0.212 175.890 176.094 0.014 0.000 1.046 345 V CA -0.599 61.716 62.300 0.025 0.000 0.934 345 V CB 1.832 33.672 31.823 0.029 0.000 1.003 345 V HN 0.597 nan 8.190 nan 0.000 0.451 346 S N 2.384 118.091 115.700 0.011 0.000 2.594 346 S HA 0.498 4.968 4.470 0.000 0.000 0.296 346 S C 0.440 175.047 174.600 0.011 0.000 1.124 346 S CA -0.705 57.493 58.200 -0.002 0.000 1.011 346 S CB 1.447 64.633 63.200 -0.023 0.000 1.016 346 S HN 0.707 nan 8.310 nan 0.000 0.485 347 R N 2.383 122.892 120.500 0.016 0.000 2.223 347 R HA 0.180 4.520 4.340 0.000 0.000 0.198 347 R C 0.743 177.081 176.300 0.063 0.000 0.984 347 R CA 0.618 56.749 56.100 0.052 0.000 1.018 347 R CB 0.215 30.554 30.300 0.065 0.000 0.945 347 R HN 0.645 nan 8.270 nan 0.000 0.479 348 E N 0.690 120.884 120.200 -0.010 0.000 2.476 348 E HA -0.018 4.332 4.350 0.000 0.000 0.196 348 E C -0.641 175.941 176.600 -0.030 0.000 1.029 348 E CA -0.249 56.121 56.400 -0.049 0.000 0.896 348 E CB 0.314 29.920 29.700 -0.156 0.000 1.012 348 E HN 0.135 nan 8.360 nan 0.000 0.475 349 D N 2.256 122.638 120.400 -0.029 0.000 2.502 349 D HA -0.106 4.534 4.640 0.000 0.000 0.249 349 D C 0.862 177.132 176.300 -0.049 0.000 1.188 349 D CA 0.431 54.394 54.000 -0.062 0.000 0.890 349 D CB 0.371 41.112 40.800 -0.098 0.000 1.140 349 D HN 0.189 nan 8.370 nan 0.000 0.505 350 R N 2.854 123.321 120.500 -0.056 0.000 3.587 350 R HA -0.328 4.012 4.340 0.000 0.000 0.556 350 R C 0.229 176.533 176.300 0.006 0.000 0.241 350 R CA 1.711 57.788 56.100 -0.038 0.000 1.724 350 R CB -1.637 28.622 30.300 -0.069 0.000 0.885 350 R HN 0.575 nan 8.270 nan 0.000 0.613 351 D N 0.785 121.189 120.400 0.006 0.000 2.504 351 D HA 0.064 4.704 4.640 0.000 0.000 0.243 351 D C 0.228 176.554 176.300 0.044 0.000 1.203 351 D CA 0.158 54.178 54.000 0.034 0.000 0.847 351 D CB -0.276 40.535 40.800 0.018 0.000 0.973 351 D HN 0.417 nan 8.370 nan 0.000 0.490 352 N N -0.421 118.313 118.700 0.058 0.000 2.395 352 N HA 0.021 4.761 4.740 0.000 0.000 0.175 352 N C 0.821 176.403 175.510 0.121 0.000 1.029 352 N CA 0.122 53.211 53.050 0.066 0.000 0.897 352 N CB -0.288 38.227 38.487 0.047 0.000 0.991 352 N HN 0.149 nan 8.380 nan 0.000 0.441 353 F N 0.692 120.633 119.950 -0.015 0.000 2.234 353 F HA -0.012 4.515 4.527 0.000 0.000 0.299 353 F C 1.636 177.432 175.800 -0.006 0.000 1.087 353 F CA 0.835 58.829 58.000 -0.010 0.000 1.340 353 F CB -0.133 38.860 39.000 -0.012 0.000 1.031 353 F HN -0.177 nan 8.300 nan 0.000 0.500 354 V N -0.330 119.561 119.914 -0.039 0.000 3.129 354 V HA -0.118 4.002 4.120 0.000 0.000 0.259 354 V C 1.743 177.777 176.094 -0.100 0.000 1.116 354 V CA 1.352 63.576 62.300 -0.128 0.000 1.127 354 V CB -0.554 31.249 31.823 -0.032 0.000 0.742 354 V HN 0.198 nan 8.190 nan 0.000 0.474 355 K N -0.114 120.256 120.400 -0.049 0.000 2.358 355 K HA 0.227 4.547 4.320 0.000 0.000 0.197 355 K C 0.305 176.887 176.600 -0.031 0.000 1.025 355 K CA 0.004 56.273 56.287 -0.031 0.000 1.104 355 K CB 0.060 32.560 32.500 0.001 0.000 0.855 355 K HN 0.452 nan 8.250 nan 0.000 0.531 356 N N 1.260 119.929 118.700 -0.052 0.000 2.746 356 N HA -0.171 4.569 4.740 0.000 0.000 0.250 356 N C -1.289 174.228 175.510 0.011 0.000 1.055 356 N CA 0.245 53.275 53.050 -0.034 0.000 0.699 356 N CB -0.511 37.950 38.487 -0.044 0.000 0.919 356 N HN 0.129 nan 8.380 nan 0.000 0.548 357 M N 0.746 120.368 119.600 0.036 0.000 2.501 357 M HA 0.424 4.904 4.480 0.000 0.000 0.293 357 M C -1.051 175.285 176.300 0.060 0.000 1.192 357 M CA -0.797 54.531 55.300 0.048 0.000 0.886 357 M CB 1.811 34.441 32.600 0.050 0.000 1.710 357 M HN -0.093 nan 8.290 nan 0.000 0.457 358 L N 1.529 122.788 121.223 0.060 0.000 2.309 358 L HA 0.529 4.869 4.340 0.000 0.000 0.282 358 L C -0.124 176.787 176.870 0.068 0.000 1.036 358 L CA 0.117 54.992 54.840 0.058 0.000 0.806 358 L CB 1.902 43.993 42.059 0.054 0.000 1.220 358 L HN 0.634 nan 8.230 nan 0.000 0.429 359 T N 4.370 118.956 114.554 0.053 0.000 2.947 359 T HA 0.518 4.868 4.350 0.000 0.000 0.337 359 T C 0.257 175.005 174.700 0.079 0.000 1.139 359 T CA -0.271 61.873 62.100 0.072 0.000 0.992 359 T CB -0.177 68.675 68.868 -0.026 0.000 1.043 359 T HN 0.243 nan 8.240 nan 0.000 0.498 360 I N 3.880 124.514 120.570 0.107 0.000 2.441 360 I HA 0.334 4.504 4.170 0.000 0.000 0.287 360 I C -0.258 175.924 176.117 0.109 0.000 1.049 360 I CA -0.580 60.769 61.300 0.082 0.000 1.381 360 I CB 0.879 38.913 38.000 0.057 0.000 1.409 360 I HN 0.320 nan 8.210 nan 0.000 0.523 361 L N 7.915 129.191 121.223 0.089 0.000 2.370 361 L HA 0.599 4.939 4.340 0.000 0.000 0.266 361 L C -1.180 175.746 176.870 0.092 0.000 1.002 361 L CA -0.306 54.603 54.840 0.115 0.000 0.818 361 L CB 1.875 43.997 42.059 0.106 0.000 1.325 361 L HN 0.739 nan 8.230 nan 0.000 0.418 362 C N 5.183 124.560 119.300 0.129 0.000 2.478 362 C HA 0.733 5.193 4.460 0.000 0.000 0.334 362 C C -0.505 174.576 174.990 0.151 0.000 1.106 362 C CA -0.251 58.846 59.018 0.132 0.000 1.363 362 C CB -0.069 27.763 27.740 0.154 0.000 1.941 362 C HN 0.988 nan 8.230 nan 0.000 0.436 363 E N 3.627 123.884 120.200 0.095 0.000 2.316 363 E HA 0.816 5.166 4.350 0.000 0.000 0.258 363 E C -1.102 175.524 176.600 0.045 0.000 0.952 363 E CA -0.637 55.807 56.400 0.074 0.000 0.818 363 E CB 2.158 31.898 29.700 0.065 0.000 1.260 363 E HN 0.698 nan 8.360 nan 0.000 0.416 364 E N 0.246 120.465 120.200 0.031 0.000 2.478 364 E HA 0.213 4.563 4.350 0.000 0.000 0.293 364 E C -1.620 174.990 176.600 0.017 0.000 1.011 364 E CA -0.604 55.808 56.400 0.020 0.000 0.834 364 E CB 1.558 31.262 29.700 0.007 0.000 1.226 364 E HN 0.525 nan 8.360 nan 0.000 0.419 365 R N 4.087 124.600 120.500 0.022 0.000 2.310 365 R HA 0.554 4.894 4.340 0.000 0.000 0.324 365 R C -0.397 175.922 176.300 0.032 0.000 0.955 365 R CA -0.478 55.637 56.100 0.025 0.000 0.830 365 R CB 1.071 31.388 30.300 0.029 0.000 1.154 365 R HN 0.367 nan 8.270 nan 0.000 0.458 366 L N 1.064 122.305 121.223 0.029 0.000 2.235 366 L HA 0.941 5.281 4.340 0.000 0.000 0.260 366 L C -0.487 176.413 176.870 0.051 0.000 1.025 366 L CA -1.306 53.557 54.840 0.039 0.000 0.836 366 L CB 2.037 44.106 42.059 0.015 0.000 1.395 366 L HN 0.679 nan 8.230 nan 0.000 0.443 367 A N 1.365 124.227 122.820 0.071 0.000 2.530 367 A HA 0.572 4.892 4.320 0.000 0.000 0.297 367 A C -1.937 175.699 177.584 0.086 0.000 1.059 367 A CA -0.332 51.751 52.037 0.076 0.000 0.782 367 A CB 1.322 20.381 19.000 0.099 0.000 1.301 367 A HN 0.417 nan 8.150 nan 0.000 0.394 368 L N 2.293 123.522 121.223 0.010 0.000 2.309 368 L HA 0.909 5.249 4.340 0.000 0.000 0.282 368 L C 0.185 176.976 176.870 -0.132 0.000 1.036 368 L CA 0.018 54.807 54.840 -0.084 0.000 0.806 368 L CB 1.490 43.447 42.059 -0.171 0.000 1.220 368 L HN 1.265 nan 8.230 nan 0.000 0.429 369 A N 3.535 126.247 122.820 -0.180 0.000 2.343 369 A HA 0.639 4.959 4.320 0.000 0.000 0.316 369 A C -1.236 176.114 177.584 -0.391 0.000 1.104 369 A CA -0.538 51.413 52.037 -0.144 0.000 0.768 369 A CB 0.567 19.615 19.000 0.079 0.000 1.213 369 A HN 0.756 nan 8.150 nan 0.000 0.456 370 H N 3.293 122.372 119.070 0.014 0.000 2.683 370 H HA 0.248 4.804 4.556 0.000 0.000 0.270 370 H C 0.054 175.438 175.328 0.093 0.000 1.201 370 H CA -0.216 55.823 56.048 -0.014 0.000 1.277 370 H CB 0.096 29.895 29.762 0.062 0.000 1.400 370 H HN 0.833 nan 8.280 nan 0.000 0.504 371 Y N 1.635 121.925 120.300 -0.017 0.000 2.090 371 Y HA -0.076 4.474 4.550 0.000 0.000 0.274 371 Y C 0.875 176.767 175.900 -0.013 0.000 1.110 371 Y CA 0.315 58.337 58.100 -0.131 0.000 1.092 371 Y CB 0.345 38.701 38.460 -0.172 0.000 0.992 371 Y HN 0.061 nan 8.280 nan 0.000 0.479 372 R N 0.850 121.440 120.500 0.150 0.000 2.346 372 R HA 0.193 4.533 4.340 0.000 0.000 0.309 372 R C -2.340 173.980 176.300 0.034 0.000 1.119 372 R CA -1.600 54.555 56.100 0.091 0.000 1.112 372 R CB 0.695 31.032 30.300 0.063 0.000 1.132 372 R HN 0.097 nan 8.270 nan 0.000 0.538 373 P HA -0.049 nan 4.420 nan 0.000 0.226 373 P C 0.417 177.698 177.300 -0.031 0.000 1.153 373 P CA 0.909 63.992 63.100 -0.029 0.000 0.777 373 P CB 0.508 32.206 31.700 -0.003 0.000 0.794 374 T N -1.117 113.443 114.554 0.009 0.000 3.035 374 T HA 0.022 4.372 4.350 0.000 0.000 0.268 374 T C 1.599 176.299 174.700 -0.001 0.000 1.109 374 T CA 1.099 63.203 62.100 0.007 0.000 1.119 374 T CB -0.404 68.483 68.868 0.031 0.000 0.900 374 T HN 0.065 nan 8.240 nan 0.000 0.503 375 A N 0.825 123.640 122.820 -0.008 0.000 2.337 375 A HA 0.408 4.728 4.320 0.000 0.000 0.227 375 A C 0.346 177.845 177.584 -0.141 0.000 1.259 375 A CA -0.114 51.898 52.037 -0.043 0.000 0.870 375 A CB -0.065 18.910 19.000 -0.042 0.000 0.927 375 A HN 0.330 nan 8.150 nan 0.000 0.497 376 I N 0.499 120.997 120.570 -0.120 0.000 2.545 376 I HA 0.501 4.671 4.170 0.000 0.000 0.292 376 I C -0.803 175.276 176.117 -0.063 0.000 1.040 376 I CA -0.798 60.420 61.300 -0.136 0.000 1.068 376 I CB 1.587 39.494 38.000 -0.156 0.000 1.251 376 I HN 0.026 nan 8.210 nan 0.000 0.424 377 I N 4.971 125.529 120.570 -0.020 0.000 2.533 377 I HA 0.398 4.568 4.170 0.000 0.000 0.290 377 I C -0.269 175.813 176.117 -0.057 0.000 1.056 377 I CA -0.675 60.632 61.300 0.012 0.000 1.057 377 I CB 2.472 40.541 38.000 0.116 0.000 1.240 377 I HN 0.438 nan 8.210 nan 0.000 0.423 378 K N 4.723 125.046 120.400 -0.128 0.000 2.450 378 K HA 0.748 5.068 4.320 0.000 0.000 0.257 378 K C -0.634 175.724 176.600 -0.402 0.000 0.953 378 K CA -0.337 55.779 56.287 -0.285 0.000 0.844 378 K CB 1.863 34.269 32.500 -0.158 0.000 1.103 378 K HN 0.871 nan 8.250 nan 0.000 0.429 379 G N 1.041 109.225 108.800 -1.026 0.000 3.013 379 G HA2 0.549 4.509 3.960 0.000 0.000 0.278 379 G HA3 0.549 4.509 3.960 0.000 0.000 0.278 379 G C -1.252 173.439 174.900 -0.349 0.000 1.353 379 G CA -0.500 44.160 45.100 -0.733 0.000 1.043 379 G HN 0.429 nan 8.290 nan 0.000 0.523 380 T N 0.740 115.404 114.554 0.184 0.000 2.965 380 T HA 0.351 4.701 4.350 0.000 0.000 0.306 380 T C -1.028 173.955 174.700 0.471 0.000 0.991 380 T CA -0.263 62.029 62.100 0.320 0.000 1.001 380 T CB 0.748 69.714 68.868 0.164 0.000 0.984 380 T HN 0.245 nan 8.240 nan 0.000 0.446 381 F N 2.572 122.671 119.950 0.248 0.000 2.578 381 F HA 0.292 4.819 4.527 0.000 0.000 0.381 381 F C 1.305 177.164 175.800 0.098 0.000 1.069 381 F CA 0.010 58.094 58.000 0.139 0.000 1.231 381 F CB 0.471 39.529 39.000 0.097 0.000 1.086 381 F HN 0.374 nan 8.300 nan 0.000 0.564 382 S N 2.399 118.190 115.700 0.151 0.000 2.525 382 S HA 0.799 5.269 4.470 0.000 0.000 0.290 382 S C -0.378 174.278 174.600 0.093 0.000 1.152 382 S CA -0.219 58.047 58.200 0.112 0.000 1.072 382 S CB 0.551 63.795 63.200 0.073 0.000 1.027 382 S HN 0.778 nan 8.310 nan 0.000 0.500 383 S N 0.000 115.754 115.700 0.090 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.245 58.200 0.075 0.000 1.107 383 S CB 0.000 63.257 63.200 0.096 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517