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 2fsy_1_B 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 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 3.206 124.427 121.223 -0.002 0.000 2.387 105 L HA 0.732 5.072 4.340 0.000 0.000 0.259 105 L C 0.688 177.557 176.870 -0.003 0.000 1.050 105 L CA 0.375 55.214 54.840 -0.002 0.000 0.922 105 L CB 0.707 42.764 42.059 -0.002 0.000 1.280 105 L HN 1.091 nan 8.230 nan 0.000 0.449 106 G N 0.418 109.216 108.800 -0.003 0.000 2.535 106 G HA2 0.364 4.324 3.960 0.000 0.000 0.303 106 G HA3 0.364 4.324 3.960 0.000 0.000 0.303 106 G C 0.411 175.309 174.900 -0.003 0.000 1.237 106 G CA -0.392 44.706 45.100 -0.003 0.000 0.986 106 G HN 0.399 nan 8.290 nan 0.000 0.494 107 S N 0.016 115.714 115.700 -0.003 0.000 2.631 107 S HA 0.090 4.560 4.470 0.000 0.000 0.217 107 S C 0.592 175.190 174.600 -0.004 0.000 0.958 107 S CA -0.210 57.988 58.200 -0.004 0.000 0.920 107 S CB -0.224 62.974 63.200 -0.004 0.000 0.776 107 S HN 0.521 nan 8.310 nan 0.000 0.517 108 D N 1.458 121.856 120.400 -0.003 0.000 2.390 108 D HA 0.114 4.754 4.640 0.000 0.000 0.236 108 D C 1.363 177.661 176.300 -0.003 0.000 1.189 108 D CA 0.317 54.315 54.000 -0.003 0.000 0.887 108 D CB 0.726 41.524 40.800 -0.003 0.000 1.198 108 D HN 0.210 nan 8.370 nan 0.000 0.444 109 A N 1.958 124.776 122.820 -0.004 0.000 1.858 109 A HA -0.183 4.137 4.320 0.000 0.000 0.216 109 A C 1.297 178.879 177.584 -0.003 0.000 1.190 109 A CA 1.560 53.595 52.037 -0.004 0.000 0.617 109 A CB -0.326 18.672 19.000 -0.004 0.000 0.827 109 A HN 0.725 nan 8.150 nan 0.000 0.443 110 D N -0.692 119.706 120.400 -0.003 0.000 2.396 110 D HA 0.115 4.755 4.640 0.000 0.000 0.255 110 D C 0.487 176.785 176.300 -0.003 0.000 1.224 110 D CA 0.879 54.878 54.000 -0.003 0.000 0.894 110 D CB 0.068 40.867 40.800 -0.003 0.000 0.939 110 D HN 0.271 nan 8.370 nan 0.000 0.506 111 S N -0.889 114.809 115.700 -0.003 0.000 3.629 111 S HA 0.520 4.990 4.470 0.000 0.000 0.319 111 S C 0.028 174.626 174.600 -0.003 0.000 1.149 111 S CA 0.154 58.353 58.200 -0.003 0.000 1.099 111 S CB 0.541 63.739 63.200 -0.003 0.000 1.433 111 S HN 0.071 nan 8.310 nan 0.000 0.736 112 A N 0.329 123.147 122.820 -0.003 0.000 2.276 112 A HA 0.370 4.690 4.320 0.000 0.000 0.212 112 A C 1.439 179.021 177.584 -0.003 0.000 1.230 112 A CA 0.813 52.848 52.037 -0.003 0.000 0.844 112 A CB -1.260 17.738 19.000 -0.003 0.000 0.860 112 A HN 0.887 nan 8.150 nan 0.000 0.486 113 G N -1.003 107.795 108.800 -0.004 0.000 2.848 113 G HA2 0.077 4.037 3.960 0.000 0.000 0.208 113 G HA3 0.077 4.037 3.960 0.000 0.000 0.208 113 G C 1.120 176.017 174.900 -0.004 0.000 1.152 113 G CA 0.840 45.938 45.100 -0.004 0.000 0.789 113 G HN 0.465 nan 8.290 nan 0.000 0.531 114 S N 0.095 115.793 115.700 -0.004 0.000 2.528 114 S HA 0.068 4.538 4.470 0.000 0.000 0.219 114 S C 1.801 176.399 174.600 -0.004 0.000 0.985 114 S CA 0.140 58.337 58.200 -0.004 0.000 0.914 114 S CB 0.119 63.317 63.200 -0.004 0.000 0.776 114 S HN 0.235 nan 8.310 nan 0.000 0.526 115 L N 0.795 122.015 121.223 -0.004 0.000 2.446 115 L HA 0.303 4.643 4.340 0.000 0.000 0.219 115 L C 0.305 177.172 176.870 -0.005 0.000 1.116 115 L CA 0.789 55.627 54.840 -0.004 0.000 0.844 115 L CB -0.426 41.631 42.059 -0.004 0.000 0.970 115 L HN 0.228 nan 8.230 nan 0.000 0.457 116 I N 0.451 121.018 120.570 -0.005 0.000 2.307 116 I HA 0.211 4.381 4.170 0.000 0.000 0.289 116 I C -0.213 175.901 176.117 -0.006 0.000 1.021 116 I CA -0.512 60.785 61.300 -0.005 0.000 1.224 116 I CB 0.545 38.542 38.000 -0.005 0.000 1.376 116 I HN -0.008 nan 8.210 nan 0.000 0.470 117 Q N 6.594 126.390 119.800 -0.007 0.000 2.274 117 Q HA 0.420 4.760 4.340 0.000 0.000 0.256 117 Q C -2.087 173.908 176.000 -0.008 0.000 0.927 117 Q CA -1.835 53.964 55.803 -0.007 0.000 0.939 117 Q CB 0.988 29.722 28.738 -0.008 0.000 1.201 117 Q HN 0.391 nan 8.270 nan 0.000 0.426 118 P HA 0.025 nan 4.420 nan 0.000 0.264 118 P C -0.288 177.006 177.300 -0.011 0.000 1.183 118 P CA 0.105 63.199 63.100 -0.010 0.000 0.763 118 P CB 0.424 32.118 31.700 -0.010 0.000 0.807 119 M N 3.219 122.812 119.600 -0.011 0.000 2.227 119 M HA 0.013 4.493 4.480 0.000 0.000 0.349 119 M C 0.011 176.303 176.300 -0.014 0.000 1.443 119 M CA -0.080 55.213 55.300 -0.012 0.000 1.110 119 M CB 0.308 32.901 32.600 -0.011 0.000 1.773 119 M HN 0.280 nan 8.290 nan 0.000 0.463 120 Q N 5.611 125.401 119.800 -0.015 0.000 2.296 120 Q HA 0.278 4.618 4.340 0.000 0.000 0.262 120 Q C -0.723 175.266 176.000 -0.020 0.000 0.981 120 Q CA 0.336 56.128 55.803 -0.019 0.000 0.905 120 Q CB 0.587 29.314 28.738 -0.020 0.000 1.186 120 Q HN 0.718 nan 8.270 nan 0.000 0.399 121 I N 5.798 126.355 120.570 -0.023 0.000 2.291 121 I HA 0.161 4.331 4.170 0.000 0.000 0.292 121 I C -1.766 174.333 176.117 -0.029 0.000 1.064 121 I CA -1.874 59.412 61.300 -0.023 0.000 1.269 121 I CB 0.655 38.642 38.000 -0.022 0.000 1.418 121 I HN 0.224 nan 8.210 nan 0.000 0.485 122 P HA 0.254 nan 4.420 nan 0.000 0.264 122 P C 0.073 177.351 177.300 -0.035 0.000 1.193 122 P CA 0.355 63.437 63.100 -0.031 0.000 0.763 122 P CB 0.547 32.234 31.700 -0.023 0.000 0.810 123 G N 1.982 110.753 108.800 -0.049 0.000 2.697 123 G HA2 -0.012 3.948 3.960 0.000 0.000 0.684 123 G HA3 -0.012 3.948 3.960 0.000 0.000 0.684 123 G C -1.059 173.792 174.900 -0.082 0.000 1.274 123 G CA -0.996 44.070 45.100 -0.056 0.000 0.806 123 G HN 0.453 nan 8.290 nan 0.000 0.644 124 I N 2.184 122.684 120.570 -0.117 0.000 2.437 124 I HA 0.405 4.575 4.170 0.000 0.000 0.298 124 I C 0.339 176.412 176.117 -0.073 0.000 0.984 124 I CA -1.183 60.019 61.300 -0.163 0.000 1.214 124 I CB 1.597 39.353 38.000 -0.407 0.000 1.365 124 I HN 0.283 nan 8.210 nan 0.000 0.469 125 I N 6.354 126.896 120.570 -0.047 0.000 2.269 125 I HA 0.267 4.437 4.170 0.000 0.000 0.293 125 I C 0.306 176.443 176.117 0.033 0.000 1.106 125 I CA -0.036 61.261 61.300 -0.006 0.000 1.248 125 I CB 0.085 38.077 38.000 -0.012 0.000 1.444 125 I HN 0.532 nan 8.210 nan 0.000 0.497 126 M N 6.725 126.364 119.600 0.064 0.000 2.241 126 M HA 0.254 4.734 4.480 0.000 0.000 0.335 126 M C -1.449 174.866 176.300 0.026 0.000 1.122 126 M CA -1.061 54.289 55.300 0.084 0.000 1.164 126 M CB 0.516 33.160 32.600 0.072 0.000 1.459 126 M HN 0.296 nan 8.290 nan 0.000 0.461 127 P HA 0.180 nan 4.420 nan 0.000 0.323 127 P C -0.425 176.862 177.300 -0.022 0.000 1.319 127 P CA -0.409 62.697 63.100 0.010 0.000 0.741 127 P CB 0.106 31.827 31.700 0.035 0.000 1.545 128 G N -0.274 108.518 108.800 -0.013 0.000 2.370 128 G HA2 0.454 4.414 3.960 0.000 0.000 0.272 128 G HA3 0.454 4.414 3.960 0.000 0.000 0.272 128 G C -1.096 173.769 174.900 -0.058 0.000 1.208 128 G CA -0.192 44.888 45.100 -0.032 0.000 0.856 128 G HN 0.162 nan 8.290 nan 0.000 0.500 129 L N 2.537 123.678 121.223 -0.137 0.000 2.264 129 L HA 0.358 4.698 4.340 0.000 0.000 0.287 129 L C 1.025 177.855 176.870 -0.065 0.000 1.039 129 L CA -0.500 54.178 54.840 -0.271 0.000 0.829 129 L CB 1.150 42.948 42.059 -0.434 0.000 1.211 129 L HN 0.580 nan 8.230 nan 0.000 0.427 130 R N 2.765 123.332 120.500 0.111 0.000 2.484 130 R HA 0.076 4.416 4.340 0.000 0.000 0.293 130 R C 0.336 176.688 176.300 0.086 0.000 1.023 130 R CA -0.215 55.949 56.100 0.106 0.000 1.037 130 R CB 0.330 30.711 30.300 0.134 0.000 0.951 130 R HN 0.497 nan 8.270 nan 0.000 0.418 131 R N 5.529 126.045 120.500 0.027 0.000 2.402 131 R HA 0.028 4.368 4.340 0.000 0.000 0.331 131 R C -0.357 175.950 176.300 0.012 0.000 1.040 131 R CA -0.094 56.011 56.100 0.009 0.000 0.980 131 R CB 0.111 30.402 30.300 -0.015 0.000 0.967 131 R HN 0.553 nan 8.270 nan 0.000 0.440 132 L N 5.100 126.340 121.223 0.028 0.000 2.455 132 L HA 0.129 4.469 4.340 0.000 0.000 0.272 132 L C 0.878 177.732 176.870 -0.027 0.000 1.174 132 L CA 0.212 55.057 54.840 0.009 0.000 0.869 132 L CB 0.851 42.926 42.059 0.027 0.000 1.130 132 L HN 0.826 nan 8.230 nan 0.000 0.474 133 T N -1.103 113.421 114.554 -0.050 0.000 2.550 133 T HA 0.601 4.951 4.350 0.000 0.000 0.256 133 T C 1.109 175.750 174.700 -0.099 0.000 0.866 133 T CA -0.463 61.589 62.100 -0.080 0.000 1.163 133 T CB 1.485 70.294 68.868 -0.099 0.000 1.460 133 T HN 0.491 nan 8.240 nan 0.000 0.498 134 I N -0.825 119.657 120.570 -0.147 0.000 4.608 134 I HA -0.392 3.778 4.170 0.000 0.000 0.051 134 I C 2.219 178.259 176.117 -0.129 0.000 0.619 134 I CA 2.052 63.250 61.300 -0.171 0.000 0.844 134 I CB -0.976 36.949 38.000 -0.125 0.000 0.772 134 I HN 0.765 nan 8.210 nan 0.000 0.161 135 R N 1.160 121.605 120.500 -0.092 0.000 2.159 135 R HA -0.190 4.150 4.340 0.000 0.000 0.237 135 R C 1.414 177.665 176.300 -0.082 0.000 1.131 135 R CA 2.281 58.335 56.100 -0.078 0.000 0.982 135 R CB -0.171 30.092 30.300 -0.062 0.000 0.868 135 R HN 0.555 nan 8.270 nan 0.000 0.453 136 D N 0.022 120.370 120.400 -0.086 0.000 2.305 136 D HA -0.044 4.596 4.640 0.000 0.000 0.206 136 D C 1.825 178.074 176.300 -0.084 0.000 0.974 136 D CA 0.560 54.514 54.000 -0.078 0.000 0.871 136 D CB 0.210 40.969 40.800 -0.068 0.000 0.947 136 D HN 0.307 nan 8.370 nan 0.000 0.516 137 L N 0.458 121.609 121.223 -0.120 0.000 2.156 137 L HA 0.016 4.356 4.340 0.000 0.000 0.208 137 L C 1.167 178.016 176.870 -0.035 0.000 1.095 137 L CA 0.553 55.314 54.840 -0.131 0.000 0.770 137 L CB -0.172 41.678 42.059 -0.348 0.000 0.914 137 L HN -0.102 nan 8.230 nan 0.000 0.439 138 L N -0.337 120.858 121.223 -0.046 0.000 2.421 138 L HA 0.437 4.777 4.340 0.000 0.000 0.263 138 L C 0.565 177.392 176.870 -0.072 0.000 1.122 138 L CA -0.699 54.126 54.840 -0.026 0.000 0.804 138 L CB 0.719 42.748 42.059 -0.051 0.000 1.150 138 L HN -0.060 nan 8.230 nan 0.000 0.457 139 A N 1.606 124.370 122.820 -0.092 0.000 2.407 139 A HA 0.382 4.702 4.320 0.000 0.000 0.248 139 A C -0.418 177.026 177.584 -0.233 0.000 1.082 139 A CA -0.199 51.757 52.037 -0.135 0.000 0.785 139 A CB 0.255 19.186 19.000 -0.113 0.000 1.020 139 A HN 0.749 nan 8.150 nan 0.000 0.489 140 Q N 0.392 120.045 119.800 -0.244 0.000 2.333 140 Q HA 0.570 4.910 4.340 0.000 0.000 0.268 140 Q C -0.001 175.764 176.000 -0.392 0.000 1.007 140 Q CA -0.382 55.242 55.803 -0.297 0.000 0.810 140 Q CB 2.272 30.904 28.738 -0.177 0.000 1.264 140 Q HN 0.911 nan 8.270 nan 0.000 0.452 141 G N 1.747 110.172 108.800 -0.625 0.000 2.658 141 G HA2 0.719 4.679 3.960 0.000 0.000 0.292 141 G HA3 0.719 4.679 3.960 0.000 0.000 0.292 141 G C -1.035 173.717 174.900 -0.245 0.000 1.320 141 G CA -0.707 43.993 45.100 -0.667 0.000 0.933 141 G HN 0.409 nan 8.290 nan 0.000 0.476 142 R N -0.637 119.906 120.500 0.072 0.000 2.740 142 R HA 0.762 5.102 4.340 0.000 0.000 0.282 142 R C -0.972 175.566 176.300 0.397 0.000 0.969 142 R CA -0.698 55.537 56.100 0.225 0.000 0.918 142 R CB 2.386 32.751 30.300 0.108 0.000 1.175 142 R HN 0.543 nan 8.270 nan 0.000 0.464 143 T N -0.828 113.901 114.554 0.291 0.000 2.864 143 T HA 0.283 4.633 4.350 0.000 0.000 0.299 143 T C -0.191 174.566 174.700 0.096 0.000 1.166 143 T CA -0.535 61.674 62.100 0.181 0.000 1.007 143 T CB 1.414 70.348 68.868 0.110 0.000 1.219 143 T HN 0.611 nan 8.240 nan 0.000 0.506 144 S N 0.805 116.536 115.700 0.052 0.000 2.855 144 S HA 0.426 4.896 4.470 0.000 0.000 0.249 144 S C 0.401 175.009 174.600 0.013 0.000 1.033 144 S CA -0.460 57.760 58.200 0.033 0.000 1.038 144 S CB 0.258 63.476 63.200 0.030 0.000 0.960 144 S HN 0.534 nan 8.310 nan 0.000 0.548 145 S N 1.708 117.408 115.700 -0.000 0.000 2.801 145 S HA 0.487 4.957 4.470 0.000 0.000 0.312 145 S C 0.587 175.179 174.600 -0.014 0.000 1.112 145 S CA -0.459 57.731 58.200 -0.017 0.000 0.943 145 S CB 1.204 64.378 63.200 -0.043 0.000 1.269 145 S HN 0.429 nan 8.310 nan 0.000 0.558 146 N N 0.421 119.108 118.700 -0.022 0.000 2.184 146 N HA 0.318 5.058 4.740 0.000 0.000 0.206 146 N C -0.353 175.142 175.510 -0.026 0.000 1.151 146 N CA 0.262 53.302 53.050 -0.016 0.000 0.878 146 N CB 0.817 39.297 38.487 -0.011 0.000 1.014 146 N HN 0.609 nan 8.380 nan 0.000 0.512 147 A N 0.253 123.044 122.820 -0.049 0.000 2.586 147 A HA 0.638 4.958 4.320 0.000 0.000 0.290 147 A C -1.958 175.561 177.584 -0.109 0.000 1.086 147 A CA -0.668 51.331 52.037 -0.063 0.000 0.665 147 A CB 0.832 19.804 19.000 -0.047 0.000 1.279 147 A HN 0.101 nan 8.150 nan 0.000 0.423 148 L N 0.660 121.813 121.223 -0.118 0.000 2.385 148 L HA 0.575 4.915 4.340 0.000 0.000 0.273 148 L C -0.633 176.192 176.870 -0.075 0.000 0.990 148 L CA -0.350 54.398 54.840 -0.155 0.000 0.821 148 L CB 2.239 44.125 42.059 -0.289 0.000 1.279 148 L HN 0.808 nan 8.230 nan 0.000 0.412 149 E N 3.093 123.253 120.200 -0.066 0.000 2.185 149 E HA 0.430 4.780 4.350 0.000 0.000 0.261 149 E C -1.715 174.896 176.600 0.018 0.000 0.879 149 E CA -0.611 55.745 56.400 -0.073 0.000 0.756 149 E CB 2.093 31.747 29.700 -0.077 0.000 1.152 149 E HN 0.420 nan 8.360 nan 0.000 0.416 150 Y N -0.241 120.061 120.300 0.003 0.000 2.570 150 Y HA 0.705 5.255 4.550 0.000 0.000 0.345 150 Y C -0.709 175.219 175.900 0.047 0.000 1.014 150 Y CA -1.455 56.659 58.100 0.024 0.000 1.063 150 Y CB 0.795 39.299 38.460 0.072 0.000 1.272 150 Y HN 0.165 nan 8.280 nan 0.000 0.477 151 V N 0.811 120.875 119.914 0.249 0.000 2.555 151 V HA 0.890 5.010 4.120 0.000 0.000 0.302 151 V C -0.649 175.614 176.094 0.283 0.000 1.038 151 V CA -1.038 61.378 62.300 0.194 0.000 0.887 151 V CB 1.415 33.322 31.823 0.140 0.000 0.991 151 V HN 1.147 nan 8.190 nan 0.000 0.434 152 R N 1.617 122.270 120.500 0.255 0.000 2.795 152 R HA 0.623 4.963 4.340 0.000 0.000 0.275 152 R C -0.606 175.745 176.300 0.086 0.000 0.981 152 R CA -0.715 55.508 56.100 0.205 0.000 0.917 152 R CB 2.283 32.720 30.300 0.228 0.000 1.202 152 R HN 0.839 nan 8.270 nan 0.000 0.469 153 E N 1.645 121.806 120.200 -0.064 0.000 2.265 153 E HA -0.052 4.298 4.350 0.000 0.000 0.272 153 E C -0.162 176.295 176.600 -0.239 0.000 1.067 153 E CA -0.085 56.067 56.400 -0.412 0.000 0.900 153 E CB 1.026 30.509 29.700 -0.362 0.000 1.017 153 E HN 0.676 nan 8.360 nan 0.000 0.431 154 E N 3.436 123.474 120.200 -0.270 0.000 2.011 154 E HA -0.010 4.340 4.350 0.000 0.000 0.191 154 E C -0.341 176.210 176.600 -0.081 0.000 0.979 154 E CA 0.980 57.315 56.400 -0.108 0.000 0.822 154 E CB 0.332 29.996 29.700 -0.059 0.000 0.782 154 E HN 0.343 nan 8.360 nan 0.000 0.459 155 V N 1.730 121.592 119.914 -0.088 0.000 2.483 155 V HA 0.277 4.397 4.120 0.000 0.000 0.297 155 V C -0.852 175.275 176.094 0.055 0.000 1.027 155 V CA -0.653 61.641 62.300 -0.010 0.000 0.855 155 V CB 1.378 33.204 31.823 0.005 0.000 0.995 155 V HN 0.264 nan 8.190 nan 0.000 0.424 156 F N 3.827 123.715 119.950 -0.104 0.000 2.313 156 F HA 0.362 4.890 4.527 0.000 0.000 0.369 156 F C 0.522 176.292 175.800 -0.050 0.000 1.109 156 F CA -0.557 57.392 58.000 -0.086 0.000 1.132 156 F CB 0.892 39.842 39.000 -0.083 0.000 1.291 156 F HN 0.494 nan 8.300 nan 0.000 0.496 157 T N 4.416 119.090 114.554 0.201 0.000 3.176 157 T HA 0.016 4.366 4.350 0.000 0.000 0.301 157 T C -0.101 174.500 174.700 -0.164 0.000 1.115 157 T CA -0.311 61.774 62.100 -0.024 0.000 1.027 157 T CB -0.557 68.333 68.868 0.036 0.000 1.063 157 T HN 0.471 nan 8.240 nan 0.000 0.669 158 N N 2.913 121.292 118.700 -0.535 0.000 2.406 158 N HA 0.129 4.869 4.740 0.000 0.000 0.251 158 N C 0.485 175.848 175.510 -0.245 0.000 1.069 158 N CA -0.297 52.416 53.050 -0.561 0.000 0.947 158 N CB 0.402 38.342 38.487 -0.912 0.000 1.111 158 N HN 0.188 nan 8.380 nan 0.000 0.497 159 N N 1.951 120.578 118.700 -0.122 0.000 2.204 159 N HA 0.132 4.872 4.740 0.000 0.000 0.219 159 N C -0.603 174.878 175.510 -0.048 0.000 1.151 159 N CA -0.205 52.803 53.050 -0.072 0.000 0.867 159 N CB 0.659 39.124 38.487 -0.036 0.000 1.043 159 N HN 0.581 nan 8.380 nan 0.000 0.516 160 A N 0.895 123.685 122.820 -0.050 0.000 2.546 160 A HA 0.200 4.520 4.320 0.000 0.000 0.243 160 A C 0.087 177.653 177.584 -0.029 0.000 1.063 160 A CA 0.671 52.693 52.037 -0.024 0.000 0.757 160 A CB 0.070 19.061 19.000 -0.015 0.000 0.991 160 A HN 0.279 nan 8.150 nan 0.000 0.503 161 D N -0.189 120.201 120.400 -0.017 0.000 2.692 161 D HA 0.423 5.063 4.640 0.000 0.000 0.303 161 D C -0.593 175.701 176.300 -0.010 0.000 1.278 161 D CA 0.097 54.087 54.000 -0.017 0.000 0.852 161 D CB 1.552 42.340 40.800 -0.019 0.000 1.375 161 D HN 0.788 nan 8.370 nan 0.000 0.453 162 V N -0.153 119.755 119.914 -0.010 0.000 2.637 162 V HA 0.562 4.682 4.120 0.000 0.000 0.296 162 V C -0.166 175.925 176.094 -0.005 0.000 1.046 162 V CA -0.379 61.917 62.300 -0.006 0.000 1.066 162 V CB 0.772 32.592 31.823 -0.007 0.000 0.968 162 V HN 0.299 nan 8.190 nan 0.000 0.483 163 V N 4.469 124.381 119.914 -0.002 0.000 2.459 163 V HA 0.774 4.894 4.120 0.000 0.000 0.295 163 V C 0.743 176.836 176.094 -0.001 0.000 1.029 163 V CA -0.121 62.178 62.300 -0.001 0.000 0.874 163 V CB 1.266 33.089 31.823 0.001 0.000 0.985 163 V HN 1.349 nan 8.190 nan 0.000 0.438 164 A N 3.000 125.820 122.820 -0.001 0.000 2.371 164 A HA 0.420 4.740 4.320 0.000 0.000 0.257 164 A C 0.311 177.896 177.584 0.000 0.000 1.089 164 A CA -0.293 51.743 52.037 -0.001 0.000 0.794 164 A CB 0.208 19.207 19.000 -0.001 0.000 1.029 164 A HN 0.928 nan 8.150 nan 0.000 0.488 165 E N 0.956 121.156 120.200 0.000 0.000 2.452 165 E HA 0.077 4.427 4.350 0.000 0.000 0.261 165 E C -0.500 176.100 176.600 0.001 0.000 0.987 165 E CA 0.308 56.709 56.400 0.001 0.000 0.926 165 E CB 0.005 29.706 29.700 0.001 0.000 0.934 165 E HN 0.545 nan 8.360 nan 0.000 0.452 166 K N 0.205 120.606 120.400 0.001 0.000 3.150 166 K HA -0.214 4.106 4.320 0.000 0.000 0.267 166 K C -1.092 175.509 176.600 0.001 0.000 1.028 166 K CA 0.455 56.743 56.287 0.002 0.000 0.753 166 K CB -1.667 30.833 32.500 0.001 0.000 1.288 166 K HN 0.490 nan 8.250 nan 0.000 0.473 167 A N 0.398 123.219 122.820 0.002 0.000 2.556 167 A HA 0.691 5.011 4.320 0.000 0.000 0.294 167 A C -0.898 176.688 177.584 0.003 0.000 1.091 167 A CA -0.930 51.108 52.037 0.002 0.000 0.704 167 A CB 1.238 20.238 19.000 0.001 0.000 1.300 167 A HN 0.236 nan 8.150 nan 0.000 0.406 168 L N 1.070 122.294 121.223 0.003 0.000 2.455 168 L HA 0.308 4.648 4.340 0.000 0.000 0.272 168 L C 0.288 177.160 176.870 0.004 0.000 1.174 168 L CA 0.710 55.552 54.840 0.004 0.000 0.869 168 L CB -0.062 41.999 42.059 0.004 0.000 1.130 168 L HN 0.668 nan 8.230 nan 0.000 0.474 169 K N 4.983 125.386 120.400 0.006 0.000 2.090 169 K HA 0.475 4.795 4.320 0.000 0.000 0.250 169 K C -2.196 174.409 176.600 0.008 0.000 1.004 169 K CA -1.581 54.710 56.287 0.007 0.000 0.919 169 K CB 0.104 32.609 32.500 0.009 0.000 1.045 169 K HN 0.509 nan 8.250 nan 0.000 0.471 170 P HA 0.053 nan 4.420 nan 0.000 0.276 170 P C -1.236 176.073 177.300 0.015 0.000 1.230 170 P CA -0.237 62.867 63.100 0.006 0.000 0.776 170 P CB 0.602 32.302 31.700 -0.001 0.000 0.888 171 E N 2.026 122.236 120.200 0.018 0.000 2.115 171 E HA 0.281 4.631 4.350 0.000 0.000 0.282 171 E C -0.788 175.835 176.600 0.039 0.000 0.987 171 E CA -0.364 56.053 56.400 0.029 0.000 0.797 171 E CB 0.508 30.224 29.700 0.026 0.000 1.086 171 E HN 0.325 nan 8.360 nan 0.000 0.397 172 S N 3.546 119.284 115.700 0.063 0.000 2.616 172 S HA 0.298 4.768 4.470 0.000 0.000 0.277 172 S C -0.564 174.111 174.600 0.125 0.000 1.234 172 S CA -0.721 57.537 58.200 0.098 0.000 1.028 172 S CB 1.280 64.574 63.200 0.156 0.000 0.988 172 S HN 0.566 nan 8.310 nan 0.000 0.522 173 D N 0.602 121.093 120.400 0.152 0.000 2.547 173 D HA 0.622 5.262 4.640 0.000 0.000 0.231 173 D C -1.136 175.284 176.300 0.199 0.000 1.099 173 D CA -0.418 53.667 54.000 0.142 0.000 0.901 173 D CB 1.523 42.379 40.800 0.093 0.000 1.478 173 D HN 0.385 nan 8.370 nan 0.000 0.471 174 I N 0.812 121.467 120.570 0.142 0.000 2.619 174 I HA 0.291 4.461 4.170 0.000 0.000 0.292 174 I C -0.364 175.799 176.117 0.076 0.000 1.100 174 I CA -0.568 60.777 61.300 0.076 0.000 1.043 174 I CB 2.524 40.529 38.000 0.009 0.000 1.239 174 I HN 0.091 nan 8.210 nan 0.000 0.420 175 T N 4.367 118.877 114.554 -0.074 0.000 2.908 175 T HA 0.728 5.078 4.350 0.000 0.000 0.290 175 T C -0.853 173.700 174.700 -0.246 0.000 1.034 175 T CA -0.447 61.650 62.100 -0.006 0.000 1.010 175 T CB 1.576 70.446 68.868 0.004 0.000 1.068 175 T HN 0.171 nan 8.240 nan 0.000 0.481 176 F N 0.690 120.644 119.950 0.007 0.000 2.664 176 F HA 0.763 5.290 4.527 0.000 0.000 0.329 176 F C 0.364 176.165 175.800 0.001 0.000 1.090 176 F CA -0.767 57.235 58.000 0.004 0.000 0.978 176 F CB 2.103 41.099 39.000 -0.006 0.000 1.378 176 F HN 0.654 nan 8.300 nan 0.000 0.495 177 S N -0.049 115.770 115.700 0.199 0.000 2.550 177 S HA 0.502 4.972 4.470 0.000 0.000 0.270 177 S C -1.485 173.139 174.600 0.041 0.000 1.145 177 S CA -1.120 57.131 58.200 0.085 0.000 0.852 177 S CB 2.044 65.268 63.200 0.039 0.000 1.119 177 S HN 0.633 nan 8.310 nan 0.000 0.465 178 K N 1.616 122.004 120.400 -0.020 0.000 2.354 178 K HA 0.254 4.574 4.320 0.000 0.000 0.257 178 K C -0.686 175.811 176.600 -0.172 0.000 1.062 178 K CA -0.428 55.809 56.287 -0.084 0.000 0.971 178 K CB 0.446 32.910 32.500 -0.060 0.000 1.305 178 K HN 0.538 nan 8.250 nan 0.000 0.449 179 Q N 1.868 121.457 119.800 -0.351 0.000 2.267 179 Q HA 0.208 4.548 4.340 0.000 0.000 0.255 179 Q C -0.520 175.151 176.000 -0.549 0.000 0.923 179 Q CA 0.071 55.572 55.803 -0.503 0.000 0.925 179 Q CB 1.878 30.144 28.738 -0.787 0.000 1.195 179 Q HN 0.494 nan 8.270 nan 0.000 0.417 180 T N 1.007 115.397 114.554 -0.273 0.000 2.829 180 T HA 0.681 5.031 4.350 0.000 0.000 0.280 180 T C -0.782 173.888 174.700 -0.051 0.000 0.999 180 T CA -0.660 61.347 62.100 -0.155 0.000 0.983 180 T CB 1.513 70.324 68.868 -0.095 0.000 0.968 180 T HN 0.530 nan 8.240 nan 0.000 0.446 181 A N 3.747 126.565 122.820 -0.003 0.000 2.360 181 A HA 0.561 4.881 4.320 0.000 0.000 0.309 181 A C 0.091 177.676 177.584 0.002 0.000 1.311 181 A CA -0.905 51.156 52.037 0.041 0.000 0.805 181 A CB 0.242 19.303 19.000 0.102 0.000 1.144 181 A HN 0.741 nan 8.150 nan 0.000 0.486 182 N N 0.699 119.403 118.700 0.006 0.000 2.482 182 N HA 0.231 4.971 4.740 0.000 0.000 0.260 182 N C -0.289 175.226 175.510 0.009 0.000 1.236 182 N CA 0.007 53.056 53.050 -0.001 0.000 0.938 182 N CB 1.495 39.983 38.487 0.002 0.000 1.128 182 N HN 0.309 nan 8.380 nan 0.000 0.448 183 V N 2.792 122.709 119.914 0.006 0.000 2.406 183 V HA 0.155 4.275 4.120 0.000 0.000 0.272 183 V C 0.389 176.494 176.094 0.018 0.000 1.043 183 V CA -0.363 61.947 62.300 0.018 0.000 0.915 183 V CB 0.694 32.527 31.823 0.016 0.000 0.988 183 V HN 0.429 nan 8.190 nan 0.000 0.466 184 K N 2.796 123.210 120.400 0.022 0.000 2.156 184 K HA 0.621 4.941 4.320 0.000 0.000 0.250 184 K C -0.226 176.385 176.600 0.018 0.000 0.955 184 K CA -0.548 55.750 56.287 0.018 0.000 0.855 184 K CB 1.910 34.420 32.500 0.017 0.000 1.101 184 K HN 0.575 nan 8.250 nan 0.000 0.434 185 T N 2.092 116.656 114.554 0.017 0.000 2.779 185 T HA 0.575 4.925 4.350 0.000 0.000 0.280 185 T C 0.290 174.998 174.700 0.014 0.000 0.987 185 T CA -0.578 61.533 62.100 0.018 0.000 0.966 185 T CB 0.561 69.442 68.868 0.023 0.000 0.933 185 T HN 0.307 nan 8.240 nan 0.000 0.442 186 I N 2.522 123.096 120.570 0.006 0.000 2.433 186 I HA 0.827 4.997 4.170 0.000 0.000 0.292 186 I C 0.119 176.234 176.117 -0.003 0.000 1.001 186 I CA -0.758 60.534 61.300 -0.013 0.000 1.119 186 I CB 1.617 39.592 38.000 -0.043 0.000 1.289 186 I HN 0.798 nan 8.210 nan 0.000 0.438 187 A N 4.651 127.473 122.820 0.004 0.000 2.483 187 A HA 0.821 5.141 4.320 0.000 0.000 0.294 187 A C -1.573 176.109 177.584 0.163 0.000 1.077 187 A CA -0.592 51.492 52.037 0.079 0.000 0.633 187 A CB 1.644 20.721 19.000 0.128 0.000 1.318 187 A HN 0.990 nan 8.150 nan 0.000 0.455 188 H N -1.675 117.449 119.070 0.089 0.000 3.060 188 H HA 0.648 5.204 4.556 0.000 0.000 0.330 188 H C -1.428 173.991 175.328 0.151 0.000 1.305 188 H CA -0.983 55.115 56.048 0.082 0.000 1.209 188 H CB 0.834 30.574 29.762 -0.038 0.000 1.913 188 H HN 1.325 nan 8.280 nan 0.000 0.534 189 W N 1.457 122.751 121.300 -0.011 0.000 2.820 189 W HA 0.733 5.393 4.660 0.000 0.000 0.350 189 W C -2.011 174.438 176.519 -0.117 0.000 1.116 189 W CA -1.378 55.918 57.345 -0.082 0.000 1.146 189 W CB 0.949 30.397 29.460 -0.019 0.000 1.433 189 W HN 0.435 nan 8.180 nan 0.000 0.561 190 V N 1.635 121.576 119.914 0.044 0.000 2.623 190 V HA 0.223 4.343 4.120 0.000 0.000 0.304 190 V C -0.494 175.688 176.094 0.146 0.000 1.054 190 V CA -0.717 61.524 62.300 -0.098 0.000 0.882 190 V CB 1.561 33.308 31.823 -0.126 0.000 1.002 190 V HN 0.638 nan 8.190 nan 0.000 0.424 191 Q N 2.437 122.311 119.800 0.123 0.000 2.303 191 Q HA 0.770 5.110 4.340 0.000 0.000 0.257 191 Q C -0.452 175.606 176.000 0.097 0.000 0.941 191 Q CA -0.283 55.655 55.803 0.225 0.000 0.931 191 Q CB 1.742 30.691 28.738 0.352 0.000 1.215 191 Q HN 0.986 nan 8.270 nan 0.000 0.437 192 A N 2.484 125.358 122.820 0.090 0.000 2.469 192 A HA 0.595 4.915 4.320 0.000 0.000 0.299 192 A C -0.846 176.771 177.584 0.055 0.000 1.098 192 A CA -0.648 51.424 52.037 0.057 0.000 0.737 192 A CB 1.994 21.023 19.000 0.048 0.000 1.312 192 A HN 0.622 nan 8.150 nan 0.000 0.414 193 S N -0.234 115.490 115.700 0.040 0.000 2.564 193 S HA 0.167 4.637 4.470 0.000 0.000 0.278 193 S C 1.290 175.909 174.600 0.032 0.000 1.333 193 S CA -0.240 57.979 58.200 0.032 0.000 1.048 193 S CB 0.467 63.680 63.200 0.022 0.000 0.900 193 S HN 0.749 nan 8.310 nan 0.000 0.505 194 R N 2.210 122.728 120.500 0.030 0.000 2.148 194 R HA -0.108 4.232 4.340 0.000 0.000 0.227 194 R C 1.736 178.048 176.300 0.021 0.000 1.103 194 R CA 1.567 57.685 56.100 0.030 0.000 0.983 194 R CB -0.195 30.122 30.300 0.029 0.000 0.874 194 R HN 0.676 nan 8.270 nan 0.000 0.451 195 Q N -0.108 119.700 119.800 0.015 0.000 1.993 195 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 195 Q C 2.126 178.133 176.000 0.011 0.000 0.984 195 Q CA 2.016 57.825 55.803 0.010 0.000 0.837 195 Q CB -0.388 28.353 28.738 0.005 0.000 0.902 195 Q HN 0.139 nan 8.270 nan 0.000 0.423 196 V N 0.316 120.237 119.914 0.013 0.000 2.324 196 V HA -0.314 3.806 4.120 0.000 0.000 0.250 196 V C 2.114 178.217 176.094 0.016 0.000 1.060 196 V CA 1.741 64.049 62.300 0.012 0.000 1.042 196 V CB -0.665 31.167 31.823 0.015 0.000 0.650 196 V HN 0.403 nan 8.190 nan 0.000 0.450 197 M N -0.485 119.129 119.600 0.023 0.000 2.229 197 M HA -0.103 4.377 4.480 0.000 0.000 0.264 197 M C 1.882 178.196 176.300 0.023 0.000 1.063 197 M CA 1.486 56.803 55.300 0.028 0.000 1.114 197 M CB -1.136 31.485 32.600 0.035 0.000 1.387 197 M HN 0.402 nan 8.290 nan 0.000 0.420 198 D N 0.237 120.649 120.400 0.019 0.000 2.183 198 D HA -0.077 4.563 4.640 0.000 0.000 0.205 198 D C 1.369 177.675 176.300 0.010 0.000 0.962 198 D CA 0.854 54.863 54.000 0.016 0.000 0.849 198 D CB 0.050 40.859 40.800 0.015 0.000 0.978 198 D HN 0.306 nan 8.370 nan 0.000 0.488 199 D N 0.557 120.961 120.400 0.007 0.000 2.224 199 D HA 0.005 4.645 4.640 0.000 0.000 0.205 199 D C 0.576 176.876 176.300 -0.001 0.000 0.965 199 D CA 0.466 54.468 54.000 0.002 0.000 0.852 199 D CB 0.398 41.197 40.800 -0.000 0.000 0.947 199 D HN 0.018 nan 8.370 nan 0.000 0.494 200 A N 1.067 123.887 122.820 0.001 0.000 2.664 200 A HA 0.447 4.767 4.320 0.000 0.000 0.338 200 A C -1.873 175.713 177.584 0.004 0.000 1.280 200 A CA -1.205 50.829 52.037 -0.005 0.000 0.809 200 A CB 1.306 20.299 19.000 -0.012 0.000 1.114 200 A HN -0.175 nan 8.150 nan 0.000 0.479 201 P HA -0.252 nan 4.420 nan 0.000 0.214 201 P C 2.126 179.438 177.300 0.020 0.000 1.163 201 P CA 1.811 64.919 63.100 0.013 0.000 0.889 201 P CB -0.143 31.562 31.700 0.008 0.000 0.790 202 M N -1.427 118.180 119.600 0.012 0.000 2.267 202 M HA -0.138 4.342 4.480 0.000 0.000 0.263 202 M C 1.869 178.202 176.300 0.055 0.000 1.063 202 M CA 1.965 57.279 55.300 0.023 0.000 1.090 202 M CB -1.728 30.869 32.600 -0.005 0.000 1.392 202 M HN -0.099 nan 8.290 nan 0.000 0.422 203 L N 1.771 123.018 121.223 0.041 0.000 2.043 203 L HA -0.246 4.094 4.340 0.000 0.000 0.212 203 L C 2.663 179.611 176.870 0.131 0.000 1.075 203 L CA 2.505 57.397 54.840 0.087 0.000 0.752 203 L CB -1.198 40.891 42.059 0.050 0.000 0.891 203 L HN 0.540 nan 8.230 nan 0.000 0.432 204 Q N 0.034 119.884 119.800 0.083 0.000 1.967 204 Q HA -0.265 4.075 4.340 0.000 0.000 0.210 204 Q C 2.328 178.375 176.000 0.078 0.000 1.005 204 Q CA 3.188 59.033 55.803 0.070 0.000 0.862 204 Q CB -0.849 27.919 28.738 0.050 0.000 0.939 204 Q HN 0.721 nan 8.270 nan 0.000 0.417 205 S N -1.105 114.643 115.700 0.079 0.000 2.469 205 S HA -0.169 4.301 4.470 0.000 0.000 0.238 205 S C 1.857 176.516 174.600 0.098 0.000 0.998 205 S CA 0.980 59.223 58.200 0.072 0.000 0.957 205 S CB -0.720 62.518 63.200 0.063 0.000 0.764 205 S HN 0.558 nan 8.310 nan 0.000 0.514 206 Y N 2.410 122.715 120.300 0.007 0.000 2.130 206 Y HA 0.114 4.664 4.550 0.000 0.000 0.287 206 Y C 1.957 177.864 175.900 0.012 0.000 1.124 206 Y CA 1.031 59.135 58.100 0.006 0.000 1.118 206 Y CB -0.538 37.923 38.460 0.002 0.000 0.994 206 Y HN 0.196 nan 8.280 nan 0.000 0.497 207 I N 0.606 121.187 120.570 0.018 0.000 2.248 207 I HA -0.412 3.758 4.170 0.000 0.000 0.248 207 I C 1.796 177.855 176.117 -0.098 0.000 1.107 207 I CA 1.667 62.926 61.300 -0.067 0.000 1.373 207 I CB -0.628 37.385 38.000 0.021 0.000 1.055 207 I HN 0.314 nan 8.210 nan 0.000 0.418 208 N N 1.280 119.953 118.700 -0.046 0.000 2.025 208 N HA -0.174 4.566 4.740 0.000 0.000 0.194 208 N C 1.455 176.937 175.510 -0.047 0.000 1.044 208 N CA 1.403 54.437 53.050 -0.027 0.000 0.851 208 N CB -0.605 37.883 38.487 0.001 0.000 1.036 208 N HN 0.289 nan 8.380 nan 0.000 0.422 209 N N 0.565 119.217 118.700 -0.080 0.000 2.585 209 N HA -0.067 4.673 4.740 0.000 0.000 0.188 209 N C 1.119 176.558 175.510 -0.117 0.000 1.102 209 N CA 0.463 53.462 53.050 -0.085 0.000 0.920 209 N CB 0.138 38.572 38.487 -0.090 0.000 0.963 209 N HN 0.234 nan 8.380 nan 0.000 0.447 210 R N 0.182 120.574 120.500 -0.180 0.000 2.123 210 R HA 0.242 4.582 4.340 0.000 0.000 0.209 210 R C 2.252 178.568 176.300 0.027 0.000 1.078 210 R CA 0.096 56.118 56.100 -0.131 0.000 1.028 210 R CB -0.682 29.433 30.300 -0.308 0.000 0.939 210 R HN 0.213 nan 8.270 nan 0.000 0.463 211 L N 0.554 121.780 121.223 0.005 0.000 2.141 211 L HA -0.096 4.244 4.340 0.000 0.000 0.209 211 L C 2.405 179.385 176.870 0.185 0.000 1.094 211 L CA 0.882 55.787 54.840 0.108 0.000 0.763 211 L CB -0.380 41.669 42.059 -0.016 0.000 0.908 211 L HN 0.075 nan 8.230 nan 0.000 0.437 212 M N -1.023 118.638 119.600 0.102 0.000 2.117 212 M HA -0.246 4.234 4.480 0.000 0.000 0.262 212 M C 2.392 178.748 176.300 0.094 0.000 1.065 212 M CA 1.886 57.237 55.300 0.086 0.000 1.114 212 M CB -1.099 31.537 32.600 0.061 0.000 1.361 212 M HN 0.220 nan 8.290 nan 0.000 0.408 213 Y N 1.003 121.294 120.300 -0.015 0.000 2.133 213 Y HA -0.038 4.512 4.550 0.000 0.000 0.287 213 Y C 2.348 178.236 175.900 -0.020 0.000 1.134 213 Y CA 1.807 59.891 58.100 -0.026 0.000 1.133 213 Y CB -1.074 37.360 38.460 -0.043 0.000 0.987 213 Y HN 0.229 nan 8.280 nan 0.000 0.502 214 G N 0.736 109.440 108.800 -0.160 0.000 2.469 214 G HA2 -0.306 3.654 3.960 0.000 0.000 0.220 214 G HA3 -0.306 3.654 3.960 0.000 0.000 0.220 214 G C 1.611 176.344 174.900 -0.278 0.000 1.136 214 G CA 1.248 46.205 45.100 -0.239 0.000 0.759 214 G HN 0.470 nan 8.290 nan 0.000 0.562 215 L N 1.226 122.329 121.223 -0.200 0.000 2.007 215 L HA 0.284 4.624 4.340 0.000 0.000 0.205 215 L C 3.053 179.807 176.870 -0.193 0.000 1.073 215 L CA 2.218 56.907 54.840 -0.253 0.000 0.744 215 L CB -0.928 41.060 42.059 -0.119 0.000 0.898 215 L HN 0.197 nan 8.230 nan 0.000 0.435 216 A N -0.728 122.011 122.820 -0.136 0.000 2.131 216 A HA -0.205 4.115 4.320 0.000 0.000 0.220 216 A C 2.320 179.807 177.584 -0.161 0.000 1.158 216 A CA 1.954 53.926 52.037 -0.108 0.000 0.665 216 A CB -1.002 17.975 19.000 -0.039 0.000 0.795 216 A HN 0.596 nan 8.150 nan 0.000 0.460 217 L N -0.967 120.085 121.223 -0.285 0.000 2.023 217 L HA -0.085 4.255 4.340 0.000 0.000 0.205 217 L C 2.410 179.161 176.870 -0.198 0.000 1.073 217 L CA 2.165 56.819 54.840 -0.310 0.000 0.745 217 L CB -0.202 41.541 42.059 -0.528 0.000 0.900 217 L HN 0.322 nan 8.230 nan 0.000 0.435 218 K N 0.359 120.640 120.400 -0.199 0.000 2.283 218 K HA -0.237 4.083 4.320 0.000 0.000 0.202 218 K C 1.892 178.426 176.600 -0.109 0.000 1.048 218 K CA 1.598 57.797 56.287 -0.146 0.000 0.948 218 K CB -0.155 32.247 32.500 -0.163 0.000 0.742 218 K HN 0.487 nan 8.250 nan 0.000 0.458 219 E N 0.582 120.715 120.200 -0.111 0.000 2.031 219 E HA -0.268 4.082 4.350 0.000 0.000 0.193 219 E C 1.875 178.438 176.600 -0.062 0.000 0.994 219 E CA 1.508 57.862 56.400 -0.076 0.000 0.800 219 E CB -0.156 29.502 29.700 -0.071 0.000 0.752 219 E HN 0.522 nan 8.360 nan 0.000 0.447 220 E N -0.574 119.583 120.200 -0.072 0.000 2.077 220 E HA -0.150 4.200 4.350 0.000 0.000 0.193 220 E C 2.010 178.580 176.600 -0.051 0.000 0.989 220 E CA 1.101 57.465 56.400 -0.060 0.000 0.800 220 E CB -0.348 29.314 29.700 -0.064 0.000 0.746 220 E HN 0.400 nan 8.360 nan 0.000 0.452 221 G N 0.330 109.093 108.800 -0.061 0.000 2.462 221 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 221 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 221 G C 1.509 176.390 174.900 -0.031 0.000 1.121 221 G CA 0.442 45.513 45.100 -0.048 0.000 0.758 221 G HN 0.182 nan 8.290 nan 0.000 0.559 222 Q N -0.033 119.749 119.800 -0.030 0.000 2.036 222 Q HA 0.159 4.499 4.340 0.000 0.000 0.195 222 Q C 2.873 178.879 176.000 0.009 0.000 0.971 222 Q CA 0.395 56.191 55.803 -0.011 0.000 0.826 222 Q CB -0.614 28.116 28.738 -0.014 0.000 0.896 222 Q HN 0.487 nan 8.270 nan 0.000 0.449 223 L N 0.643 121.869 121.223 0.005 0.000 2.089 223 L HA -0.228 4.112 4.340 0.000 0.000 0.213 223 L C 2.371 179.269 176.870 0.047 0.000 1.079 223 L CA 0.950 55.806 54.840 0.027 0.000 0.758 223 L CB -0.544 41.514 42.059 -0.002 0.000 0.891 223 L HN 0.214 nan 8.230 nan 0.000 0.433 224 L N -0.405 120.829 121.223 0.019 0.000 2.121 224 L HA 0.044 4.384 4.340 0.000 0.000 0.200 224 L C 0.817 177.701 176.870 0.022 0.000 1.077 224 L CA 1.589 56.442 54.840 0.022 0.000 0.766 224 L CB -0.337 41.721 42.059 -0.001 0.000 0.931 224 L HN 0.375 nan 8.230 nan 0.000 0.452 225 N N 0.832 119.539 118.700 0.011 0.000 2.806 225 N HA 0.177 4.917 4.740 0.000 0.000 0.315 225 N C 0.080 175.596 175.510 0.009 0.000 1.738 225 N CA -0.003 53.052 53.050 0.008 0.000 0.993 225 N CB 0.840 39.329 38.487 0.003 0.000 1.324 225 N HN 0.150 nan 8.380 nan 0.000 0.493 226 G N 0.096 108.908 108.800 0.020 0.000 2.360 226 G HA2 -0.001 3.959 3.960 0.000 0.000 0.279 226 G HA3 -0.001 3.959 3.960 0.000 0.000 0.279 226 G C 0.851 175.761 174.900 0.017 0.000 1.189 226 G CA -0.271 44.843 45.100 0.022 0.000 0.941 226 G HN 0.185 nan 8.290 nan 0.000 0.445 227 D N 2.577 122.984 120.400 0.011 0.000 2.158 227 D HA -0.144 4.496 4.640 0.000 0.000 0.197 227 D C 2.259 178.567 176.300 0.012 0.000 0.995 227 D CA 1.980 55.986 54.000 0.009 0.000 0.846 227 D CB 0.088 40.892 40.800 0.007 0.000 0.941 227 D HN 0.807 nan 8.370 nan 0.000 0.456 228 G N -0.186 108.625 108.800 0.018 0.000 2.184 228 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 228 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 228 G C 0.471 175.382 174.900 0.017 0.000 0.975 228 G CA 0.719 45.833 45.100 0.023 0.000 0.642 228 G HN 0.319 nan 8.290 nan 0.000 0.536 229 T N 1.560 116.122 114.554 0.013 0.000 2.978 229 T HA 0.473 4.823 4.350 0.000 0.000 0.278 229 T C 1.828 176.535 174.700 0.011 0.000 0.945 229 T CA 1.195 63.301 62.100 0.010 0.000 1.070 229 T CB 0.339 69.212 68.868 0.008 0.000 0.948 229 T HN 1.846 nan 8.240 nan 0.000 0.617 230 G N 4.597 113.403 108.800 0.011 0.000 4.230 230 G HA2 -0.382 3.578 3.960 0.000 0.000 0.340 230 G HA3 -0.382 3.578 3.960 0.000 0.000 0.340 230 G C 0.997 175.904 174.900 0.012 0.000 1.315 230 G CA 0.652 45.758 45.100 0.010 0.000 1.033 230 G HN 0.615 nan 8.290 nan 0.000 0.741 231 D N 1.869 122.276 120.400 0.012 0.000 2.183 231 D HA 0.015 4.655 4.640 0.000 0.000 0.205 231 D C 1.080 177.388 176.300 0.013 0.000 0.962 231 D CA 0.368 54.376 54.000 0.013 0.000 0.849 231 D CB -0.255 40.553 40.800 0.012 0.000 0.978 231 D HN 0.442 nan 8.370 nan 0.000 0.488 232 N N 1.466 120.173 118.700 0.013 0.000 2.441 232 N HA 0.057 4.797 4.740 0.000 0.000 0.251 232 N C 0.397 175.921 175.510 0.022 0.000 1.242 232 N CA 0.121 53.179 53.050 0.013 0.000 0.898 232 N CB 1.335 39.829 38.487 0.011 0.000 1.100 232 N HN 0.088 nan 8.380 nan 0.000 0.443 233 L N 0.774 122.013 121.223 0.027 0.000 2.453 233 L HA 0.123 4.463 4.340 0.000 0.000 0.261 233 L C 1.213 178.121 176.870 0.062 0.000 1.179 233 L CA -0.183 54.684 54.840 0.045 0.000 0.813 233 L CB 0.373 42.458 42.059 0.043 0.000 1.110 233 L HN 0.462 nan 8.230 nan 0.000 0.466 234 E N 1.225 121.483 120.200 0.097 0.000 1.865 234 E HA 0.171 4.521 4.350 0.000 0.000 0.269 234 E C 0.207 176.908 176.600 0.168 0.000 1.177 234 E CA -0.444 56.020 56.400 0.106 0.000 0.932 234 E CB 0.499 30.272 29.700 0.122 0.000 1.066 234 E HN 0.688 nan 8.360 nan 0.000 0.405 235 G N 2.943 111.800 108.800 0.094 0.000 2.664 235 G HA2 -0.062 3.898 3.960 0.000 0.000 0.242 235 G HA3 -0.062 3.898 3.960 0.000 0.000 0.242 235 G C 1.003 175.925 174.900 0.037 0.000 1.225 235 G CA -0.501 44.660 45.100 0.100 0.000 0.849 235 G HN 0.656 nan 8.290 nan 0.000 0.581 236 L N 0.521 121.794 121.223 0.084 0.000 2.081 236 L HA -0.186 4.154 4.340 0.000 0.000 0.212 236 L C 2.548 179.384 176.870 -0.057 0.000 1.080 236 L CA 1.195 56.053 54.840 0.029 0.000 0.754 236 L CB -0.264 41.894 42.059 0.165 0.000 0.893 236 L HN 0.459 nan 8.230 nan 0.000 0.433 237 N N -0.198 118.487 118.700 -0.025 0.000 2.250 237 N HA -0.145 4.595 4.740 0.000 0.000 0.181 237 N C 1.797 177.272 175.510 -0.058 0.000 1.017 237 N CA 0.824 53.851 53.050 -0.038 0.000 0.866 237 N CB -0.132 38.347 38.487 -0.014 0.000 0.985 237 N HN 0.118 nan 8.380 nan 0.000 0.429 238 K N 0.902 121.267 120.400 -0.059 0.000 2.211 238 K HA 0.068 4.388 4.320 0.000 0.000 0.203 238 K C 1.549 178.093 176.600 -0.092 0.000 1.050 238 K CA 0.610 56.863 56.287 -0.056 0.000 0.945 238 K CB -0.117 32.363 32.500 -0.034 0.000 0.732 238 K HN -0.060 nan 8.250 nan 0.000 0.451 239 V N 0.817 120.628 119.914 -0.172 0.000 2.331 239 V HA 0.153 4.273 4.120 0.000 0.000 0.242 239 V C 0.954 176.948 176.094 -0.166 0.000 1.034 239 V CA 0.651 62.813 62.300 -0.230 0.000 1.027 239 V CB -0.876 30.618 31.823 -0.549 0.000 0.667 239 V HN 0.392 nan 8.190 nan 0.000 0.457 240 A N 1.034 123.756 122.820 -0.164 0.000 2.622 240 A HA 0.025 4.345 4.320 0.000 0.000 0.235 240 A C 0.656 178.188 177.584 -0.086 0.000 1.013 240 A CA 0.764 52.730 52.037 -0.119 0.000 0.765 240 A CB -0.485 18.454 19.000 -0.102 0.000 0.921 240 A HN 0.476 nan 8.150 nan 0.000 0.506 241 T N 2.730 117.240 114.554 -0.074 0.000 2.814 241 T HA 0.459 4.809 4.350 0.000 0.000 0.297 241 T C 0.827 175.503 174.700 -0.040 0.000 0.956 241 T CA 0.408 62.477 62.100 -0.052 0.000 1.123 241 T CB 0.753 69.593 68.868 -0.046 0.000 0.902 241 T HN 1.224 nan 8.240 nan 0.000 0.528 242 A N 3.402 126.206 122.820 -0.027 0.000 2.520 242 A HA 0.224 4.544 4.320 0.000 0.000 0.235 242 A C -0.012 177.592 177.584 0.034 0.000 1.065 242 A CA -0.321 51.717 52.037 0.001 0.000 0.764 242 A CB -0.266 18.738 19.000 0.006 0.000 1.002 242 A HN 0.821 nan 8.150 nan 0.000 0.502 243 Y N 1.168 121.434 120.300 -0.057 0.000 2.497 243 Y HA 0.216 4.766 4.550 0.000 0.000 0.334 243 Y C 0.280 176.184 175.900 0.006 0.000 1.199 243 Y CA 0.042 58.134 58.100 -0.013 0.000 1.425 243 Y CB 0.505 38.993 38.460 0.047 0.000 1.291 243 Y HN 0.697 nan 8.280 nan 0.000 0.562 244 D N 3.964 123.952 120.400 -0.687 0.000 2.393 244 D HA 0.122 4.762 4.640 0.000 0.000 0.232 244 D C 0.763 176.622 176.300 -0.734 0.000 1.192 244 D CA 0.162 53.837 54.000 -0.542 0.000 0.882 244 D CB 0.869 41.453 40.800 -0.360 0.000 1.038 244 D HN 0.761 nan 8.370 nan 0.000 0.499 245 T N 0.901 115.238 114.554 -0.361 0.000 2.822 245 T HA -0.217 4.133 4.350 0.000 0.000 0.270 245 T C 1.972 176.577 174.700 -0.159 0.000 1.064 245 T CA 1.560 63.564 62.100 -0.159 0.000 1.131 245 T CB -0.168 68.692 68.868 -0.015 0.000 0.858 245 T HN 0.522 nan 8.240 nan 0.000 0.483 246 S N 1.572 117.163 115.700 -0.182 0.000 2.442 246 S HA 0.008 4.478 4.470 0.000 0.000 0.236 246 S C 1.930 176.430 174.600 -0.167 0.000 1.007 246 S CA 0.623 58.740 58.200 -0.137 0.000 0.965 246 S CB -0.748 62.384 63.200 -0.113 0.000 0.773 246 S HN 0.500 nan 8.310 nan 0.000 0.504 247 L N 1.016 122.082 121.223 -0.261 0.000 2.217 247 L HA 0.067 4.407 4.340 0.000 0.000 0.211 247 L C 0.438 177.058 176.870 -0.416 0.000 1.107 247 L CA 0.205 54.845 54.840 -0.333 0.000 0.783 247 L CB -0.719 41.119 42.059 -0.370 0.000 0.919 247 L HN 0.280 nan 8.230 nan 0.000 0.442 248 N N 1.763 120.341 118.700 -0.204 0.000 2.434 248 N HA 0.157 4.897 4.740 0.000 0.000 0.268 248 N C 0.055 175.531 175.510 -0.056 0.000 1.256 248 N CA 0.259 53.266 53.050 -0.072 0.000 0.914 248 N CB 0.990 39.510 38.487 0.054 0.000 1.088 248 N HN 0.119 nan 8.380 nan 0.000 0.478 249 A N 2.186 124.999 122.820 -0.010 0.000 2.247 249 A HA 0.511 4.831 4.320 0.000 0.000 0.313 249 A C 0.260 177.866 177.584 0.036 0.000 1.109 249 A CA -0.547 51.499 52.037 0.014 0.000 0.890 249 A CB 0.389 19.415 19.000 0.043 0.000 1.239 249 A HN 0.490 nan 8.150 nan 0.000 0.506 250 T N 0.899 115.469 114.554 0.027 0.000 2.779 250 T HA 0.464 4.814 4.350 0.000 0.000 0.296 250 T C 0.953 175.674 174.700 0.035 0.000 0.938 250 T CA 1.195 63.311 62.100 0.027 0.000 1.119 250 T CB 0.293 69.172 68.868 0.017 0.000 0.891 250 T HN 2.030 nan 8.240 nan 0.000 0.526 251 G N 3.443 112.265 108.800 0.036 0.000 2.248 251 G HA2 -0.169 3.791 3.960 0.000 0.000 0.263 251 G HA3 -0.169 3.791 3.960 0.000 0.000 0.263 251 G C -0.420 174.508 174.900 0.048 0.000 1.082 251 G CA -0.658 44.464 45.100 0.036 0.000 0.863 251 G HN 0.702 nan 8.290 nan 0.000 0.495 252 D N 0.593 121.031 120.400 0.062 0.000 2.175 252 D HA 0.568 5.208 4.640 0.000 0.000 0.248 252 D C 1.275 177.608 176.300 0.055 0.000 1.047 252 D CA 0.662 54.708 54.000 0.077 0.000 0.883 252 D CB 1.433 42.313 40.800 0.132 0.000 1.180 252 D HN 0.430 nan 8.370 nan 0.000 0.438 253 T N -1.116 113.472 114.554 0.056 0.000 2.847 253 T HA 0.272 4.622 4.350 0.000 0.000 0.279 253 T C 1.281 176.008 174.700 0.044 0.000 0.984 253 T CA -0.626 61.509 62.100 0.059 0.000 0.988 253 T CB 1.240 70.156 68.868 0.079 0.000 1.040 253 T HN 0.245 nan 8.240 nan 0.000 0.528 254 R N 0.284 120.823 120.500 0.065 0.000 2.193 254 R HA -0.023 4.317 4.340 0.000 0.000 0.229 254 R C 2.527 178.861 176.300 0.055 0.000 1.110 254 R CA 1.052 57.175 56.100 0.040 0.000 0.988 254 R CB -0.692 29.770 30.300 0.271 0.000 0.871 254 R HN 0.809 nan 8.270 nan 0.000 0.458 255 A N 1.127 124.043 122.820 0.160 0.000 1.929 255 A HA -0.136 4.184 4.320 0.000 0.000 0.216 255 A C 1.583 179.323 177.584 0.260 0.000 1.176 255 A CA 1.206 53.419 52.037 0.294 0.000 0.628 255 A CB -0.127 19.091 19.000 0.363 0.000 0.816 255 A HN 0.163 nan 8.150 nan 0.000 0.444 256 D N 0.263 120.721 120.400 0.096 0.000 2.117 256 D HA -0.136 4.504 4.640 0.000 0.000 0.197 256 D C 1.924 178.030 176.300 -0.322 0.000 0.987 256 D CA 1.404 55.326 54.000 -0.131 0.000 0.829 256 D CB -0.254 40.489 40.800 -0.096 0.000 0.961 256 D HN 0.512 nan 8.370 nan 0.000 0.460 257 I N 0.805 121.291 120.570 -0.140 0.000 2.151 257 I HA -0.303 3.867 4.170 0.000 0.000 0.243 257 I C 2.329 178.330 176.117 -0.193 0.000 1.080 257 I CA 0.875 62.083 61.300 -0.153 0.000 1.339 257 I CB -0.260 37.408 38.000 -0.553 0.000 1.039 257 I HN -0.047 nan 8.210 nan 0.000 0.409 258 I N 1.179 121.633 120.570 -0.193 0.000 2.163 258 I HA -0.268 3.902 4.170 0.000 0.000 0.243 258 I C 2.736 178.848 176.117 -0.008 0.000 1.085 258 I CA 1.763 63.062 61.300 -0.002 0.000 1.347 258 I CB -0.887 37.225 38.000 0.187 0.000 1.044 258 I HN 0.162 nan 8.210 nan 0.000 0.408 259 A N -0.299 122.376 122.820 -0.241 0.000 1.917 259 A HA -0.267 4.053 4.320 0.000 0.000 0.219 259 A C 2.259 179.672 177.584 -0.284 0.000 1.182 259 A CA 1.912 53.543 52.037 -0.676 0.000 0.633 259 A CB -0.931 17.328 19.000 -1.236 0.000 0.819 259 A HN 0.485 nan 8.150 nan 0.000 0.448 260 H N -0.355 118.695 119.070 -0.033 0.000 2.293 260 H HA -0.023 4.533 4.556 0.000 0.000 0.300 260 H C 2.648 178.147 175.328 0.286 0.000 1.082 260 H CA 1.420 57.565 56.048 0.162 0.000 1.308 260 H CB -0.920 29.008 29.762 0.276 0.000 1.375 260 H HN 0.509 nan 8.280 nan 0.000 0.495 261 A N 1.407 124.495 122.820 0.447 0.000 1.892 261 A HA -0.176 4.144 4.320 0.000 0.000 0.218 261 A C 2.718 180.442 177.584 0.234 0.000 1.188 261 A CA 1.791 54.074 52.037 0.409 0.000 0.631 261 A CB -1.040 18.215 19.000 0.425 0.000 0.822 261 A HN 0.342 nan 8.150 nan 0.000 0.447 262 I N -1.811 118.865 120.570 0.177 0.000 2.194 262 I HA -0.319 3.851 4.170 0.000 0.000 0.246 262 I C 2.522 178.713 176.117 0.123 0.000 1.093 262 I CA 2.114 63.490 61.300 0.126 0.000 1.355 262 I CB -0.503 37.547 38.000 0.083 0.000 1.046 262 I HN 0.605 nan 8.210 nan 0.000 0.413 263 Y N 1.628 121.952 120.300 0.041 0.000 2.200 263 Y HA -0.285 4.265 4.550 0.000 0.000 0.290 263 Y C 2.636 178.566 175.900 0.050 0.000 1.137 263 Y CA 1.764 59.884 58.100 0.033 0.000 1.163 263 Y CB -0.681 37.794 38.460 0.025 0.000 0.988 263 Y HN 0.165 nan 8.280 nan 0.000 0.518 264 Q N -0.246 119.400 119.800 -0.257 0.000 2.308 264 Q HA -0.161 4.179 4.340 0.000 0.000 0.209 264 Q C 1.896 177.752 176.000 -0.240 0.000 0.985 264 Q CA 1.885 57.489 55.803 -0.333 0.000 0.881 264 Q CB -0.103 28.595 28.738 -0.066 0.000 0.917 264 Q HN 0.491 nan 8.270 nan 0.000 0.443 265 V N -0.239 119.600 119.914 -0.125 0.000 2.379 265 V HA -0.188 3.932 4.120 0.000 0.000 0.245 265 V C 2.113 178.176 176.094 -0.051 0.000 1.044 265 V CA 2.018 64.287 62.300 -0.051 0.000 1.036 265 V CB -0.730 31.093 31.823 -0.000 0.000 0.664 265 V HN 0.397 nan 8.190 nan 0.000 0.453 266 T N -0.516 113.979 114.554 -0.099 0.000 2.929 266 T HA -0.197 4.153 4.350 0.000 0.000 0.271 266 T C 1.583 176.193 174.700 -0.149 0.000 1.085 266 T CA 1.082 63.142 62.100 -0.066 0.000 1.125 266 T CB -0.282 68.607 68.868 0.036 0.000 0.874 266 T HN 0.517 nan 8.240 nan 0.000 0.494 267 E N 1.241 121.250 120.200 -0.318 0.000 2.533 267 E HA -0.034 4.316 4.350 0.000 0.000 0.201 267 E C 1.059 177.579 176.600 -0.133 0.000 1.097 267 E CA 0.383 56.621 56.400 -0.269 0.000 0.887 267 E CB 0.047 29.516 29.700 -0.385 0.000 0.855 267 E HN 0.554 nan 8.360 nan 0.000 0.540 268 S N -0.899 114.746 115.700 -0.091 0.000 3.031 268 S HA 0.151 4.621 4.470 0.000 0.000 0.253 268 S C -0.152 174.348 174.600 -0.167 0.000 0.996 268 S CA -0.541 57.628 58.200 -0.051 0.000 1.098 268 S CB 0.407 63.647 63.200 0.066 0.000 1.042 268 S HN 0.069 nan 8.310 nan 0.000 0.593 269 E N 0.265 120.354 120.200 -0.184 0.000 2.228 269 E HA -0.153 4.197 4.350 0.000 0.000 0.213 269 E C -1.178 175.134 176.600 -0.480 0.000 1.282 269 E CA 0.926 57.154 56.400 -0.288 0.000 0.707 269 E CB -2.038 27.463 29.700 -0.333 0.000 1.150 269 E HN 0.784 nan 8.360 nan 0.000 0.362 270 F N -0.725 119.213 119.950 -0.021 0.000 2.574 270 F HA 0.327 4.854 4.527 0.000 0.000 0.313 270 F C 0.389 176.181 175.800 -0.012 0.000 1.130 270 F CA -1.077 56.913 58.000 -0.018 0.000 0.936 270 F CB 1.879 40.859 39.000 -0.032 0.000 1.219 270 F HN -0.245 nan 8.300 nan 0.000 0.445 271 S N 2.464 118.316 115.700 0.254 0.000 2.528 271 S HA 0.549 5.019 4.470 0.000 0.000 0.277 271 S C 0.121 174.786 174.600 0.107 0.000 1.297 271 S CA -0.693 57.596 58.200 0.147 0.000 1.052 271 S CB 1.187 64.463 63.200 0.128 0.000 0.917 271 S HN 0.668 nan 8.310 nan 0.000 0.492 272 A N 2.393 125.266 122.820 0.089 0.000 2.407 272 A HA 0.438 4.758 4.320 0.000 0.000 0.248 272 A C 1.301 178.947 177.584 0.103 0.000 1.082 272 A CA -0.344 51.733 52.037 0.067 0.000 0.785 272 A CB 0.437 19.490 19.000 0.089 0.000 1.020 272 A HN 0.760 nan 8.150 nan 0.000 0.489 273 S N 0.898 116.680 115.700 0.137 0.000 2.444 273 S HA 0.442 4.912 4.470 0.000 0.000 0.223 273 S C 0.863 175.593 174.600 0.218 0.000 1.054 273 S CA 1.096 59.415 58.200 0.198 0.000 0.947 273 S CB -0.141 63.232 63.200 0.287 0.000 0.850 273 S HN 1.588 nan 8.310 nan 0.000 0.527 274 G N -0.015 108.981 108.800 0.328 0.000 2.663 274 G HA2 0.606 4.566 3.960 0.000 0.000 0.299 274 G HA3 0.606 4.566 3.960 0.000 0.000 0.299 274 G C -1.882 173.181 174.900 0.273 0.000 1.372 274 G CA -0.792 44.436 45.100 0.215 0.000 0.781 274 G HN 0.311 nan 8.290 nan 0.000 0.491 275 I N 0.257 120.908 120.570 0.135 0.000 2.466 275 I HA 0.476 4.646 4.170 0.000 0.000 0.289 275 I C -0.692 175.454 176.117 0.047 0.000 1.026 275 I CA -1.086 60.306 61.300 0.154 0.000 1.078 275 I CB 2.258 40.348 38.000 0.149 0.000 1.249 275 I HN 0.110 nan 8.210 nan 0.000 0.429 276 V N 7.240 127.213 119.914 0.099 0.000 2.384 276 V HA 0.574 4.694 4.120 0.000 0.000 0.287 276 V C -0.337 175.818 176.094 0.102 0.000 1.020 276 V CA -0.393 61.922 62.300 0.025 0.000 0.850 276 V CB 1.493 33.303 31.823 -0.022 0.000 0.987 276 V HN 0.441 nan 8.190 nan 0.000 0.436 277 L N 3.102 124.356 121.223 0.051 0.000 2.409 277 L HA 0.557 4.897 4.340 0.000 0.000 0.255 277 L C -0.064 176.833 176.870 0.045 0.000 1.027 277 L CA -0.653 54.241 54.840 0.089 0.000 0.834 277 L CB 1.455 43.590 42.059 0.126 0.000 1.426 277 L HN 0.475 nan 8.230 nan 0.000 0.411 278 N N 1.373 120.090 118.700 0.029 0.000 2.497 278 N HA 0.126 4.866 4.740 0.000 0.000 0.268 278 N C -1.942 173.608 175.510 0.067 0.000 1.171 278 N CA -1.145 51.918 53.050 0.021 0.000 0.948 278 N CB 1.683 40.163 38.487 -0.012 0.000 1.069 278 N HN 0.338 nan 8.380 nan 0.000 0.460 279 P HA -0.224 nan 4.420 nan 0.000 0.218 279 P C 1.280 178.667 177.300 0.145 0.000 1.154 279 P CA 1.570 64.754 63.100 0.141 0.000 0.872 279 P CB 0.132 31.872 31.700 0.068 0.000 0.790 280 R N -0.253 120.284 120.500 0.063 0.000 2.073 280 R HA -0.151 4.189 4.340 0.000 0.000 0.234 280 R C 1.744 178.086 176.300 0.070 0.000 1.134 280 R CA 1.924 58.052 56.100 0.047 0.000 0.952 280 R CB -0.712 29.590 30.300 0.003 0.000 0.850 280 R HN 0.130 nan 8.270 nan 0.000 0.433 281 D N 0.076 120.484 120.400 0.014 0.000 2.097 281 D HA -0.265 4.375 4.640 0.000 0.000 0.195 281 D C 1.626 177.963 176.300 0.061 0.000 0.989 281 D CA 1.287 55.248 54.000 -0.064 0.000 0.827 281 D CB -0.674 39.962 40.800 -0.274 0.000 0.966 281 D HN 0.487 nan 8.370 nan 0.000 0.456 282 W N 1.542 122.815 121.300 -0.045 0.000 2.325 282 W HA -0.290 4.370 4.660 0.000 0.000 0.299 282 W C 2.158 178.678 176.519 0.001 0.000 1.215 282 W CA 1.451 58.785 57.345 -0.020 0.000 1.244 282 W CB -0.249 29.214 29.460 0.004 0.000 1.140 282 W HN 0.129 nan 8.180 nan 0.000 0.523 283 H N 1.049 119.999 119.070 -0.200 0.000 2.253 283 H HA -0.169 4.387 4.556 0.000 0.000 0.299 283 H C 2.131 177.292 175.328 -0.277 0.000 1.064 283 H CA 2.726 58.603 56.048 -0.284 0.000 1.264 283 H CB -0.817 28.893 29.762 -0.086 0.000 1.371 283 H HN -0.052 nan 8.280 nan 0.000 0.493 284 N N 0.303 118.919 118.700 -0.139 0.000 2.258 284 N HA -0.158 4.582 4.740 0.000 0.000 0.187 284 N C 2.080 177.471 175.510 -0.199 0.000 1.012 284 N CA 1.477 54.432 53.050 -0.159 0.000 0.870 284 N CB -0.113 38.353 38.487 -0.035 0.000 0.977 284 N HN 0.483 nan 8.380 nan 0.000 0.434 285 I N 0.856 121.291 120.570 -0.225 0.000 2.193 285 I HA -0.154 4.016 4.170 0.000 0.000 0.240 285 I C 2.277 178.093 176.117 -0.502 0.000 1.084 285 I CA 0.710 61.886 61.300 -0.206 0.000 1.365 285 I CB -0.318 37.654 38.000 -0.046 0.000 1.064 285 I HN 0.023 nan 8.210 nan 0.000 0.410 286 A N 0.698 122.938 122.820 -0.967 0.000 2.070 286 A HA -0.080 4.240 4.320 0.000 0.000 0.220 286 A C 1.871 179.090 177.584 -0.609 0.000 1.159 286 A CA 1.113 52.388 52.037 -1.270 0.000 0.656 286 A CB -0.678 17.468 19.000 -1.423 0.000 0.800 286 A HN 0.452 nan 8.150 nan 0.000 0.453 287 L N 0.340 121.295 121.223 -0.446 0.000 2.851 287 L HA 0.274 4.614 4.340 0.000 0.000 0.237 287 L C -0.297 176.522 176.870 -0.084 0.000 1.257 287 L CA -0.428 54.305 54.840 -0.178 0.000 1.061 287 L CB -0.370 41.528 42.059 -0.268 0.000 1.372 287 L HN 0.260 nan 8.230 nan 0.000 0.493 288 L N 0.732 121.933 121.223 -0.036 0.000 2.418 288 L HA 0.305 4.645 4.340 0.000 0.000 0.265 288 L C 0.075 176.877 176.870 -0.113 0.000 1.143 288 L CA 0.012 54.834 54.840 -0.031 0.000 0.809 288 L CB 0.948 43.051 42.059 0.075 0.000 1.124 288 L HN 0.228 nan 8.230 nan 0.000 0.456 289 K N 0.338 120.639 120.400 -0.165 0.000 2.443 289 K HA 0.413 4.733 4.320 0.000 0.000 0.251 289 K C -1.389 175.131 176.600 -0.133 0.000 0.972 289 K CA -0.994 55.152 56.287 -0.236 0.000 0.833 289 K CB 1.806 34.099 32.500 -0.345 0.000 1.317 289 K HN 0.525 nan 8.250 nan 0.000 0.441 290 D N -0.507 119.818 120.400 -0.124 0.000 2.506 290 D HA 0.092 4.732 4.640 0.000 0.000 0.272 290 D C 0.172 176.428 176.300 -0.074 0.000 1.214 290 D CA -0.648 53.304 54.000 -0.079 0.000 1.067 290 D CB 0.249 41.009 40.800 -0.067 0.000 1.117 290 D HN 0.348 nan 8.370 nan 0.000 0.578 291 N N -0.651 118.018 118.700 -0.051 0.000 2.609 291 N HA -0.061 4.679 4.740 0.000 0.000 0.190 291 N C 0.697 176.180 175.510 -0.046 0.000 1.157 291 N CA 0.546 53.570 53.050 -0.043 0.000 0.918 291 N CB 0.136 38.606 38.487 -0.029 0.000 0.978 291 N HN 0.340 nan 8.380 nan 0.000 0.448 292 E N -1.621 118.546 120.200 -0.055 0.000 2.134 292 E HA 0.231 4.581 4.350 0.000 0.000 0.194 292 E C 1.397 177.956 176.600 -0.067 0.000 0.937 292 E CA 1.019 57.388 56.400 -0.051 0.000 0.874 292 E CB 0.169 29.843 29.700 -0.044 0.000 0.853 292 E HN 0.305 nan 8.360 nan 0.000 0.471 293 G N 0.552 109.293 108.800 -0.099 0.000 3.246 293 G HA2 -0.114 3.846 3.960 0.000 0.000 0.218 293 G HA3 -0.114 3.846 3.960 0.000 0.000 0.218 293 G C 0.287 175.066 174.900 -0.201 0.000 0.978 293 G CA -0.598 44.416 45.100 -0.143 0.000 0.825 293 G HN -0.100 nan 8.290 nan 0.000 0.546 294 R N 0.283 120.707 120.500 -0.126 0.000 2.698 294 R HA 0.241 4.581 4.340 0.000 0.000 0.266 294 R C -0.501 175.706 176.300 -0.156 0.000 1.026 294 R CA -0.091 55.961 56.100 -0.080 0.000 1.102 294 R CB -0.096 30.183 30.300 -0.035 0.000 0.978 294 R HN 0.307 nan 8.270 nan 0.000 0.436 295 Y N 2.465 122.730 120.300 -0.058 0.000 2.359 295 Y HA 0.000 4.550 4.550 0.000 0.000 0.334 295 Y C 1.862 177.727 175.900 -0.058 0.000 1.058 295 Y CA -0.290 57.774 58.100 -0.060 0.000 1.244 295 Y CB 0.552 38.962 38.460 -0.083 0.000 1.187 295 Y HN 0.361 nan 8.280 nan 0.000 0.510 296 I N 1.815 122.424 120.570 0.065 0.000 2.226 296 I HA -0.284 3.886 4.170 0.000 0.000 0.245 296 I C 1.520 177.517 176.117 -0.200 0.000 1.100 296 I CA 1.612 62.863 61.300 -0.083 0.000 1.374 296 I CB -0.983 36.945 38.000 -0.120 0.000 1.057 296 I HN 0.583 nan 8.210 nan 0.000 0.413 297 F N 0.659 120.572 119.950 -0.062 0.000 2.374 297 F HA 0.418 4.945 4.527 0.000 0.000 0.291 297 F C 1.316 177.067 175.800 -0.080 0.000 1.084 297 F CA 0.424 58.372 58.000 -0.087 0.000 1.413 297 F CB -0.128 38.795 39.000 -0.127 0.000 1.099 297 F HN 0.087 nan 8.300 nan 0.000 0.534 298 G N -0.462 108.393 108.800 0.092 0.000 2.617 298 G HA2 0.431 4.391 3.960 0.000 0.000 0.305 298 G HA3 0.431 4.391 3.960 0.000 0.000 0.305 298 G C -0.489 174.338 174.900 -0.122 0.000 1.436 298 G CA -0.402 44.686 45.100 -0.020 0.000 1.036 298 G HN 0.319 nan 8.290 nan 0.000 0.589 299 G N 1.542 110.300 108.800 -0.071 0.000 2.614 299 G HA2 0.433 4.393 3.960 0.000 0.000 0.239 299 G HA3 0.433 4.393 3.960 0.000 0.000 0.239 299 G C -0.609 174.127 174.900 -0.273 0.000 1.240 299 G CA -0.705 44.325 45.100 -0.116 0.000 0.842 299 G HN 0.405 nan 8.290 nan 0.000 0.584 300 P HA -0.218 nan 4.420 nan 0.000 0.219 300 P C 1.769 178.973 177.300 -0.160 0.000 1.147 300 P CA 1.163 64.084 63.100 -0.299 0.000 0.821 300 P CB 0.196 31.784 31.700 -0.186 0.000 0.771 301 Q N -0.867 118.869 119.800 -0.107 0.000 2.082 301 Q HA -0.092 4.248 4.340 0.000 0.000 0.211 301 Q C 0.892 176.868 176.000 -0.040 0.000 1.002 301 Q CA 1.854 57.623 55.803 -0.056 0.000 0.868 301 Q CB -0.708 28.007 28.738 -0.037 0.000 0.931 301 Q HN 0.287 nan 8.270 nan 0.000 0.414 302 A N -1.887 120.902 122.820 -0.051 0.000 2.594 302 A HA 0.548 4.868 4.320 0.000 0.000 0.295 302 A C -1.453 176.130 177.584 -0.002 0.000 1.071 302 A CA -0.810 51.230 52.037 0.006 0.000 0.685 302 A CB 0.548 19.567 19.000 0.031 0.000 1.285 302 A HN 0.142 nan 8.150 nan 0.000 0.405 303 F N 1.146 121.062 119.950 -0.057 0.000 2.471 303 F HA 0.414 4.941 4.527 0.000 0.000 0.353 303 F C 1.501 177.293 175.800 -0.013 0.000 1.113 303 F CA 1.292 59.256 58.000 -0.060 0.000 1.262 303 F CB 1.178 40.154 39.000 -0.039 0.000 1.146 303 F HN 0.637 nan 8.300 nan 0.000 0.578 304 T N 3.206 117.830 114.554 0.116 0.000 2.898 304 T HA 0.233 4.583 4.350 0.000 0.000 0.301 304 T C 0.050 174.947 174.700 0.329 0.000 1.049 304 T CA -0.672 61.542 62.100 0.190 0.000 1.095 304 T CB 0.215 69.181 68.868 0.163 0.000 0.976 304 T HN 0.718 nan 8.240 nan 0.000 0.539 305 S N 3.916 119.779 115.700 0.272 0.000 2.593 305 S HA 0.225 4.695 4.470 0.000 0.000 0.269 305 S C 0.397 175.205 174.600 0.348 0.000 1.334 305 S CA -0.885 57.467 58.200 0.253 0.000 1.015 305 S CB 0.325 63.623 63.200 0.163 0.000 0.912 305 S HN 0.738 nan 8.310 nan 0.000 0.541 306 N N 1.572 120.425 118.700 0.254 0.000 3.027 306 N HA 0.292 5.032 4.740 0.000 0.000 0.309 306 N C -0.825 174.677 175.510 -0.013 0.000 1.222 306 N CA 0.336 53.456 53.050 0.116 0.000 1.187 306 N CB -0.844 37.615 38.487 -0.047 0.000 1.458 306 N HN 0.581 nan 8.380 nan 0.000 0.535 307 I N 1.080 121.721 120.570 0.119 0.000 2.680 307 I HA 0.327 4.497 4.170 0.000 0.000 0.291 307 I C -0.688 175.552 176.117 0.205 0.000 1.244 307 I CA -0.753 60.607 61.300 0.100 0.000 1.042 307 I CB 1.965 40.025 38.000 0.101 0.000 1.277 307 I HN 0.073 nan 8.210 nan 0.000 0.423 308 M N 4.263 123.962 119.600 0.165 0.000 2.371 308 M HA 0.489 4.969 4.480 0.000 0.000 0.287 308 M C -1.535 174.869 176.300 0.174 0.000 1.149 308 M CA -0.231 55.157 55.300 0.146 0.000 0.929 308 M CB 1.827 34.614 32.600 0.311 0.000 1.683 308 M HN 0.676 nan 8.290 nan 0.000 0.470 309 W N 2.764 124.143 121.300 0.132 0.000 4.849 309 W HA -0.128 4.532 4.660 0.000 0.000 0.358 309 W C 1.182 177.749 176.519 0.081 0.000 1.331 309 W CA 1.206 58.604 57.345 0.089 0.000 0.844 309 W CB -1.944 27.574 29.460 0.096 0.000 2.434 309 W HN 1.548 nan 8.180 nan 0.000 1.458 310 G N -1.233 107.697 108.800 0.217 0.000 2.212 310 G HA2 -0.334 3.627 3.960 0.000 0.000 0.266 310 G HA3 -0.334 3.627 3.960 0.000 0.000 0.266 310 G C 0.097 175.087 174.900 0.150 0.000 0.978 310 G CA 0.329 45.526 45.100 0.162 0.000 0.632 310 G HN 0.372 nan 8.290 nan 0.000 0.537 311 L N 0.847 122.178 121.223 0.179 0.000 2.325 311 L HA 0.488 4.828 4.340 0.000 0.000 0.278 311 L C -2.239 174.687 176.870 0.095 0.000 1.023 311 L CA -2.411 52.516 54.840 0.144 0.000 0.811 311 L CB 1.939 44.105 42.059 0.179 0.000 1.249 311 L HN -0.171 nan 8.230 nan 0.000 0.431 312 P HA 0.067 nan 4.420 nan 0.000 0.271 312 P C -0.770 176.490 177.300 -0.067 0.000 1.220 312 P CA -0.141 62.955 63.100 -0.007 0.000 0.768 312 P CB 0.824 32.520 31.700 -0.006 0.000 0.848 313 V N 4.793 124.593 119.914 -0.190 0.000 2.481 313 V HA 0.269 4.389 4.120 0.000 0.000 0.286 313 V C 0.238 176.118 176.094 -0.356 0.000 1.042 313 V CA -0.376 61.703 62.300 -0.368 0.000 0.928 313 V CB 1.837 33.139 31.823 -0.868 0.000 0.986 313 V HN 0.207 nan 8.190 nan 0.000 0.462 314 V N 6.548 126.285 119.914 -0.294 0.000 2.340 314 V HA 0.344 4.464 4.120 0.000 0.000 0.277 314 V C -2.638 173.334 176.094 -0.204 0.000 1.017 314 V CA -1.614 60.549 62.300 -0.228 0.000 0.820 314 V CB 1.538 33.251 31.823 -0.183 0.000 1.028 314 V HN 0.769 nan 8.190 nan 0.000 0.436 315 P HA 0.484 nan 4.420 nan 0.000 0.292 315 P C -0.501 176.771 177.300 -0.046 0.000 1.326 315 P CA -0.013 63.029 63.100 -0.096 0.000 0.787 315 P CB 0.940 32.621 31.700 -0.033 0.000 0.903 316 T N 2.893 117.429 114.554 -0.031 0.000 2.921 316 T HA 0.227 4.577 4.350 0.000 0.000 0.297 316 T C 0.920 175.615 174.700 -0.009 0.000 1.013 316 T CA -0.768 61.317 62.100 -0.025 0.000 0.990 316 T CB 1.820 70.662 68.868 -0.043 0.000 1.023 316 T HN 0.175 nan 8.240 nan 0.000 0.447 317 K N 1.377 121.775 120.400 -0.004 0.000 2.360 317 K HA -0.037 4.283 4.320 0.000 0.000 0.201 317 K C 2.170 178.766 176.600 -0.007 0.000 1.046 317 K CA 0.885 57.171 56.287 -0.002 0.000 0.945 317 K CB -0.075 32.426 32.500 0.002 0.000 0.750 317 K HN 0.636 nan 8.250 nan 0.000 0.464 318 A N 1.128 123.939 122.820 -0.014 0.000 2.067 318 A HA -0.126 4.194 4.320 0.000 0.000 0.219 318 A C 1.258 178.835 177.584 -0.012 0.000 1.158 318 A CA 0.648 52.673 52.037 -0.020 0.000 0.661 318 A CB -0.114 18.867 19.000 -0.031 0.000 0.801 318 A HN 0.209 nan 8.150 nan 0.000 0.452 319 Q N 0.527 120.324 119.800 -0.006 0.000 2.294 319 Q HA 0.568 4.908 4.340 0.000 0.000 0.257 319 Q C -0.075 175.932 176.000 0.013 0.000 0.955 319 Q CA 0.193 56.001 55.803 0.008 0.000 0.936 319 Q CB 0.735 29.483 28.738 0.017 0.000 1.188 319 Q HN 0.439 nan 8.270 nan 0.000 0.420 320 A N 3.633 126.464 122.820 0.018 0.000 2.520 320 A HA 0.462 4.782 4.320 0.000 0.000 0.235 320 A C 0.045 177.639 177.584 0.017 0.000 1.065 320 A CA 0.284 52.331 52.037 0.018 0.000 0.764 320 A CB -0.196 18.819 19.000 0.025 0.000 1.002 320 A HN 0.992 nan 8.150 nan 0.000 0.502 321 A N 0.992 123.815 122.820 0.005 0.000 2.477 321 A HA 0.504 4.824 4.320 0.000 0.000 0.246 321 A C 1.642 179.219 177.584 -0.013 0.000 1.078 321 A CA 0.691 52.717 52.037 -0.017 0.000 0.770 321 A CB -0.662 18.329 19.000 -0.015 0.000 1.011 321 A HN 2.779 nan 8.150 nan 0.000 0.494 322 G N 1.831 110.580 108.800 -0.085 0.000 2.179 322 G HA2 -0.200 3.760 3.960 0.000 0.000 0.260 322 G HA3 -0.200 3.760 3.960 0.000 0.000 0.260 322 G C 0.375 175.359 174.900 0.140 0.000 0.977 322 G CA 0.684 45.750 45.100 -0.058 0.000 0.641 322 G HN 1.244 nan 8.290 nan 0.000 0.533 323 T N 1.043 115.681 114.554 0.139 0.000 2.823 323 T HA 0.667 5.017 4.350 0.000 0.000 0.279 323 T C -0.530 174.391 174.700 0.367 0.000 0.998 323 T CA 0.089 62.352 62.100 0.271 0.000 0.994 323 T CB 1.482 70.428 68.868 0.131 0.000 0.960 323 T HN 0.982 nan 8.240 nan 0.000 0.448 324 F N -0.491 119.578 119.950 0.199 0.000 2.578 324 F HA 0.816 5.343 4.527 0.000 0.000 0.311 324 F C -0.704 175.189 175.800 0.156 0.000 1.094 324 F CA -1.155 56.969 58.000 0.206 0.000 0.923 324 F CB 1.195 40.427 39.000 0.387 0.000 1.230 324 F HN 0.338 nan 8.300 nan 0.000 0.450 325 T N 3.203 117.834 114.554 0.127 0.000 2.906 325 T HA 0.615 4.965 4.350 0.000 0.000 0.302 325 T C -1.001 173.843 174.700 0.241 0.000 1.002 325 T CA -0.558 61.581 62.100 0.066 0.000 0.988 325 T CB 1.295 70.238 68.868 0.124 0.000 0.972 325 T HN 0.605 nan 8.240 nan 0.000 0.447 326 V N 2.165 122.176 119.914 0.161 0.000 2.667 326 V HA 1.030 5.150 4.120 0.000 0.000 0.308 326 V C 0.577 176.665 176.094 -0.009 0.000 1.048 326 V CA -0.380 62.044 62.300 0.207 0.000 0.928 326 V CB 1.745 33.693 31.823 0.209 0.000 1.004 326 V HN 1.167 nan 8.190 nan 0.000 0.444 327 G N 1.666 110.385 108.800 -0.134 0.000 2.328 327 G HA2 0.486 4.446 3.960 0.000 0.000 0.295 327 G HA3 0.486 4.446 3.960 0.000 0.000 0.295 327 G C -0.411 174.157 174.900 -0.554 0.000 1.413 327 G CA -0.129 44.660 45.100 -0.519 0.000 0.817 327 G HN 1.038 nan 8.290 nan 0.000 0.546 328 G N -0.184 108.341 108.800 -0.457 0.000 3.714 328 G HA2 0.482 4.442 3.960 0.000 0.000 0.276 328 G HA3 0.482 4.442 3.960 0.000 0.000 0.276 328 G C 0.747 175.494 174.900 -0.254 0.000 1.058 328 G CA -0.305 44.658 45.100 -0.228 0.000 1.700 328 G HN 0.401 nan 8.290 nan 0.000 0.605 329 F N 1.146 121.072 119.950 -0.040 0.000 2.154 329 F HA -0.180 4.347 4.527 0.000 0.000 0.301 329 F C 2.616 178.382 175.800 -0.057 0.000 1.087 329 F CA 1.336 59.307 58.000 -0.048 0.000 1.274 329 F CB -0.037 38.942 39.000 -0.035 0.000 1.009 329 F HN 0.465 nan 8.300 nan 0.000 0.485 330 D N 1.356 121.844 120.400 0.146 0.000 2.265 330 D HA -0.235 4.405 4.640 0.000 0.000 0.208 330 D C 1.121 177.432 176.300 0.018 0.000 0.977 330 D CA 1.687 55.726 54.000 0.065 0.000 0.871 330 D CB -0.535 40.301 40.800 0.060 0.000 0.925 330 D HN 0.536 nan 8.370 nan 0.000 0.485 331 M N -3.611 115.974 119.600 -0.025 0.000 3.637 331 M HA 0.731 5.211 4.480 0.000 0.000 0.452 331 M C 0.022 176.229 176.300 -0.156 0.000 1.718 331 M CA -0.609 54.655 55.300 -0.061 0.000 0.690 331 M CB 1.881 34.444 32.600 -0.061 0.000 1.448 331 M HN -0.078 nan 8.290 nan 0.000 0.524 332 A N -0.215 122.539 122.820 -0.111 0.000 1.878 332 A HA 0.664 4.984 4.320 0.000 0.000 0.201 332 A C 0.528 178.052 177.584 -0.101 0.000 1.684 332 A CA 0.200 52.142 52.037 -0.159 0.000 1.113 332 A CB 0.587 19.430 19.000 -0.262 0.000 1.131 332 A HN 0.428 nan 8.150 nan 0.000 0.472 333 S N -0.658 114.969 115.700 -0.122 0.000 2.595 333 S HA 0.667 5.137 4.470 0.000 0.000 0.281 333 S C -0.927 173.501 174.600 -0.287 0.000 1.117 333 S CA -0.528 57.490 58.200 -0.304 0.000 0.873 333 S CB 1.923 65.033 63.200 -0.151 0.000 1.108 333 S HN 0.508 nan 8.310 nan 0.000 0.477 334 Q N 1.203 120.743 119.800 -0.435 0.000 2.345 334 Q HA 0.632 4.972 4.340 0.000 0.000 0.275 334 Q C -1.969 173.851 176.000 -0.301 0.000 1.063 334 Q CA -0.621 54.994 55.803 -0.314 0.000 0.819 334 Q CB 1.691 30.299 28.738 -0.216 0.000 1.356 334 Q HN 0.511 nan 8.270 nan 0.000 0.418 335 V N 3.039 122.756 119.914 -0.330 0.000 2.439 335 V HA 0.433 4.553 4.120 0.000 0.000 0.282 335 V C -1.077 174.814 176.094 -0.339 0.000 1.039 335 V CA -0.310 61.866 62.300 -0.208 0.000 0.913 335 V CB 0.789 32.527 31.823 -0.142 0.000 0.983 335 V HN 0.683 nan 8.190 nan 0.000 0.460 336 W N 2.370 123.644 121.300 -0.044 0.000 2.471 336 W HA 0.485 5.145 4.660 0.000 0.000 0.318 336 W C -0.225 176.286 176.519 -0.012 0.000 1.034 336 W CA -0.607 56.729 57.345 -0.015 0.000 1.224 336 W CB 1.080 30.540 29.460 -0.000 0.000 1.335 336 W HN 0.456 nan 8.180 nan 0.000 0.452 337 D N 2.926 123.425 120.400 0.166 0.000 2.280 337 D HA 0.118 4.758 4.640 0.000 0.000 0.243 337 D C 1.118 177.490 176.300 0.120 0.000 1.129 337 D CA -0.288 53.774 54.000 0.103 0.000 0.848 337 D CB 2.016 42.842 40.800 0.044 0.000 1.107 337 D HN 0.304 nan 8.370 nan 0.000 0.471 338 R N 2.996 123.552 120.500 0.095 0.000 2.087 338 R HA 0.166 4.506 4.340 0.000 0.000 0.216 338 R C 0.276 176.608 176.300 0.053 0.000 1.114 338 R CA 0.844 56.990 56.100 0.075 0.000 1.002 338 R CB 0.288 30.623 30.300 0.059 0.000 0.903 338 R HN 0.501 nan 8.270 nan 0.000 0.445 339 M N 1.189 120.816 119.600 0.044 0.000 2.224 339 M HA 0.320 4.800 4.480 0.000 0.000 0.281 339 M C -1.631 174.687 176.300 0.029 0.000 1.025 339 M CA -0.731 54.589 55.300 0.034 0.000 0.954 339 M CB 1.815 34.432 32.600 0.030 0.000 1.639 339 M HN -0.004 nan 8.290 nan 0.000 0.461 340 D N 2.894 123.309 120.400 0.025 0.000 2.362 340 D HA 0.206 4.846 4.640 0.000 0.000 0.238 340 D C -0.008 176.305 176.300 0.021 0.000 1.212 340 D CA 0.362 54.374 54.000 0.020 0.000 0.902 340 D CB 1.041 41.850 40.800 0.016 0.000 1.180 340 D HN 0.794 nan 8.370 nan 0.000 0.445 341 A N 1.458 124.290 122.820 0.019 0.000 2.505 341 A HA 0.295 4.615 4.320 0.000 0.000 0.271 341 A C 0.190 177.792 177.584 0.029 0.000 1.112 341 A CA 0.293 52.345 52.037 0.025 0.000 0.781 341 A CB -0.166 18.848 19.000 0.022 0.000 1.059 341 A HN 0.371 nan 8.150 nan 0.000 0.508 342 T N 1.842 116.417 114.554 0.035 0.000 2.887 342 T HA 0.570 4.920 4.350 0.000 0.000 0.288 342 T C -0.598 174.128 174.700 0.042 0.000 1.021 342 T CA -0.433 61.688 62.100 0.034 0.000 1.000 342 T CB 1.681 70.567 68.868 0.029 0.000 1.034 342 T HN 0.417 nan 8.240 nan 0.000 0.467 343 V N 3.588 123.525 119.914 0.037 0.000 2.443 343 V HA 0.461 4.581 4.120 0.000 0.000 0.293 343 V C -0.364 175.750 176.094 0.032 0.000 1.021 343 V CA -0.830 61.494 62.300 0.040 0.000 0.848 343 V CB 1.407 33.251 31.823 0.036 0.000 0.998 343 V HN 0.957 nan 8.190 nan 0.000 0.424 344 E N 4.559 124.780 120.200 0.034 0.000 2.288 344 E HA 0.813 5.163 4.350 0.000 0.000 0.268 344 E C -1.626 174.991 176.600 0.030 0.000 0.885 344 E CA -0.844 55.572 56.400 0.027 0.000 0.767 344 E CB 2.828 32.540 29.700 0.020 0.000 1.220 344 E HN 0.271 nan 8.360 nan 0.000 0.427 345 V N 1.022 120.952 119.914 0.026 0.000 2.715 345 V HA 0.647 4.767 4.120 0.000 0.000 0.310 345 V C -0.345 175.760 176.094 0.019 0.000 1.054 345 V CA -0.733 61.584 62.300 0.029 0.000 0.928 345 V CB 1.660 33.503 31.823 0.034 0.000 1.007 345 V HN 0.798 nan 8.190 nan 0.000 0.437 346 S N 2.379 118.091 115.700 0.020 0.000 2.546 346 S HA 0.531 5.001 4.470 0.000 0.000 0.272 346 S C -0.153 174.459 174.600 0.020 0.000 1.140 346 S CA -0.798 57.406 58.200 0.007 0.000 0.920 346 S CB 1.527 64.719 63.200 -0.013 0.000 1.083 346 S HN 0.930 nan 8.310 nan 0.000 0.476 347 R N 2.403 122.919 120.500 0.026 0.000 2.652 347 R HA 0.468 4.808 4.340 0.000 0.000 0.372 347 R C -0.171 176.174 176.300 0.075 0.000 1.104 347 R CA -0.234 55.904 56.100 0.064 0.000 1.072 347 R CB -0.083 30.275 30.300 0.096 0.000 1.367 347 R HN 0.589 nan 8.270 nan 0.000 0.577 348 E N 0.576 120.781 120.200 0.009 0.000 2.601 348 E HA -0.014 4.336 4.350 0.000 0.000 0.219 348 E C -0.801 175.791 176.600 -0.013 0.000 0.964 348 E CA -0.228 56.157 56.400 -0.025 0.000 1.050 348 E CB 0.574 30.203 29.700 -0.119 0.000 1.068 348 E HN 0.270 nan 8.360 nan 0.000 0.496 349 D N 2.440 122.829 120.400 -0.019 0.000 2.356 349 D HA -0.063 4.577 4.640 0.000 0.000 0.272 349 D C 0.595 176.873 176.300 -0.037 0.000 1.337 349 D CA 0.425 54.394 54.000 -0.053 0.000 0.970 349 D CB -0.005 40.739 40.800 -0.094 0.000 1.092 349 D HN 0.169 nan 8.370 nan 0.000 0.516 350 R N 2.597 123.078 120.500 -0.032 0.000 3.835 350 R HA -0.296 4.044 4.340 0.000 0.000 0.455 350 R C 0.715 177.031 176.300 0.027 0.000 0.241 350 R CA 1.016 57.107 56.100 -0.014 0.000 1.439 350 R CB -1.647 28.628 30.300 -0.042 0.000 0.987 350 R HN 0.378 nan 8.270 nan 0.000 0.570 351 D N 1.098 121.512 120.400 0.023 0.000 2.203 351 D HA -0.147 4.494 4.640 0.000 0.000 0.199 351 D C 1.457 177.794 176.300 0.063 0.000 0.997 351 D CA 1.883 55.908 54.000 0.040 0.000 0.863 351 D CB -0.581 40.237 40.800 0.030 0.000 0.928 351 D HN 0.355 nan 8.370 nan 0.000 0.458 352 N N 0.417 119.156 118.700 0.065 0.000 2.217 352 N HA -0.259 4.481 4.740 0.000 0.000 0.195 352 N C 1.519 177.114 175.510 0.142 0.000 0.950 352 N CA 1.291 54.395 53.050 0.090 0.000 0.910 352 N CB -0.817 37.718 38.487 0.080 0.000 1.073 352 N HN 0.298 nan 8.380 nan 0.000 0.663 353 F N 0.412 120.361 119.950 -0.003 0.000 2.102 353 F HA -0.132 4.395 4.527 0.000 0.000 0.298 353 F C 1.905 177.706 175.800 0.002 0.000 1.105 353 F CA 0.794 58.793 58.000 -0.001 0.000 1.239 353 F CB 0.066 39.064 39.000 -0.004 0.000 0.991 353 F HN -0.122 nan 8.300 nan 0.000 0.474 354 V N -0.048 119.849 119.914 -0.028 0.000 3.041 354 V HA -0.184 3.936 4.120 0.000 0.000 0.260 354 V C 1.390 177.427 176.094 -0.096 0.000 1.105 354 V CA 1.564 63.790 62.300 -0.123 0.000 1.125 354 V CB -0.545 31.262 31.823 -0.026 0.000 0.730 354 V HN 0.267 nan 8.190 nan 0.000 0.479 355 K N -0.296 120.077 120.400 -0.044 0.000 2.387 355 K HA 0.243 4.563 4.320 0.000 0.000 0.203 355 K C 0.012 176.596 176.600 -0.026 0.000 1.030 355 K CA -0.208 56.063 56.287 -0.027 0.000 1.099 355 K CB 0.280 32.784 32.500 0.007 0.000 0.863 355 K HN 0.350 nan 8.250 nan 0.000 0.529 356 N N 1.855 120.526 118.700 -0.049 0.000 2.696 356 N HA -0.179 4.561 4.740 0.000 0.000 0.256 356 N C -0.533 174.989 175.510 0.020 0.000 1.031 356 N CA 0.947 53.981 53.050 -0.027 0.000 0.730 356 N CB -0.472 37.987 38.487 -0.047 0.000 0.894 356 N HN 0.213 nan 8.380 nan 0.000 0.544 357 M N 0.237 119.865 119.600 0.047 0.000 2.792 357 M HA 0.571 5.051 4.480 0.000 0.000 0.294 357 M C 0.053 176.398 176.300 0.075 0.000 1.215 357 M CA -0.744 54.593 55.300 0.061 0.000 0.883 357 M CB 1.373 34.014 32.600 0.069 0.000 1.620 357 M HN 0.155 nan 8.290 nan 0.000 0.511 358 L N 0.125 121.395 121.223 0.079 0.000 2.476 358 L HA 0.479 4.819 4.340 0.000 0.000 0.269 358 L C -1.052 175.876 176.870 0.097 0.000 0.965 358 L CA 0.197 55.083 54.840 0.078 0.000 0.845 358 L CB 2.014 44.113 42.059 0.066 0.000 1.259 358 L HN 0.675 nan 8.230 nan 0.000 0.403 359 T N 6.062 120.671 114.554 0.091 0.000 2.758 359 T HA 0.619 4.969 4.350 0.000 0.000 0.285 359 T C -0.129 174.636 174.700 0.108 0.000 0.981 359 T CA -0.117 62.060 62.100 0.129 0.000 0.965 359 T CB 0.562 69.472 68.868 0.071 0.000 0.927 359 T HN 0.346 nan 8.240 nan 0.000 0.448 360 I N 4.074 124.724 120.570 0.134 0.000 2.354 360 I HA 0.456 4.626 4.170 0.000 0.000 0.292 360 I C -0.694 175.495 176.117 0.119 0.000 0.989 360 I CA -0.955 60.400 61.300 0.091 0.000 1.188 360 I CB 1.537 39.568 38.000 0.051 0.000 1.342 360 I HN 0.299 nan 8.210 nan 0.000 0.457 361 L N 7.268 128.549 121.223 0.096 0.000 2.346 361 L HA 0.598 4.938 4.340 0.000 0.000 0.274 361 L C -1.062 175.866 176.870 0.096 0.000 1.007 361 L CA -0.229 54.683 54.840 0.120 0.000 0.818 361 L CB 1.778 43.896 42.059 0.098 0.000 1.284 361 L HN 0.754 nan 8.230 nan 0.000 0.424 362 C N 5.472 124.855 119.300 0.138 0.000 2.654 362 C HA 0.662 5.122 4.460 0.000 0.000 0.315 362 C C -0.527 174.566 174.990 0.172 0.000 1.054 362 C CA -0.349 58.757 59.018 0.147 0.000 1.419 362 C CB -0.258 27.589 27.740 0.178 0.000 1.889 362 C HN 0.971 nan 8.230 nan 0.000 0.447 363 E N 3.437 123.701 120.200 0.106 0.000 2.299 363 E HA 0.809 5.159 4.350 0.000 0.000 0.260 363 E C -1.042 175.587 176.600 0.050 0.000 0.944 363 E CA -0.639 55.809 56.400 0.080 0.000 0.815 363 E CB 2.226 31.967 29.700 0.069 0.000 1.252 363 E HN 0.678 nan 8.360 nan 0.000 0.418 364 E N 0.394 120.615 120.200 0.034 0.000 2.380 364 E HA 0.265 4.615 4.350 0.000 0.000 0.281 364 E C -1.544 175.068 176.600 0.021 0.000 0.999 364 E CA -0.715 55.699 56.400 0.023 0.000 0.800 364 E CB 1.787 31.493 29.700 0.010 0.000 1.228 364 E HN 0.526 nan 8.360 nan 0.000 0.436 365 R N 3.467 123.982 120.500 0.026 0.000 2.480 365 R HA 0.576 4.916 4.340 0.000 0.000 0.306 365 R C -0.518 175.805 176.300 0.038 0.000 0.958 365 R CA -0.558 55.560 56.100 0.030 0.000 0.861 365 R CB 1.304 31.623 30.300 0.032 0.000 1.171 365 R HN 0.381 nan 8.270 nan 0.000 0.445 366 L N 0.929 122.175 121.223 0.038 0.000 2.230 366 L HA 0.917 5.257 4.340 0.000 0.000 0.255 366 L C -0.673 176.237 176.870 0.066 0.000 1.039 366 L CA -1.220 53.651 54.840 0.052 0.000 0.846 366 L CB 2.200 44.276 42.059 0.029 0.000 1.419 366 L HN 0.727 nan 8.230 nan 0.000 0.435 367 A N 1.650 124.526 122.820 0.094 0.000 2.512 367 A HA 0.522 4.842 4.320 0.000 0.000 0.290 367 A C -1.890 175.772 177.584 0.129 0.000 1.041 367 A CA -0.326 51.771 52.037 0.101 0.000 0.911 367 A CB 1.060 20.124 19.000 0.107 0.000 1.407 367 A HN 0.401 nan 8.150 nan 0.000 0.398 368 L N 2.731 123.981 121.223 0.044 0.000 2.264 368 L HA 0.839 5.179 4.340 0.000 0.000 0.289 368 L C 0.273 177.057 176.870 -0.143 0.000 1.044 368 L CA 0.079 54.883 54.840 -0.060 0.000 0.807 368 L CB 1.215 43.211 42.059 -0.106 0.000 1.192 368 L HN 1.064 nan 8.230 nan 0.000 0.425 369 A N 4.323 127.011 122.820 -0.221 0.000 2.317 369 A HA 0.605 4.925 4.320 0.000 0.000 0.327 369 A C -0.898 176.257 177.584 -0.715 0.000 1.178 369 A CA -0.508 51.348 52.037 -0.302 0.000 0.817 369 A CB 0.418 19.320 19.000 -0.163 0.000 1.189 369 A HN 0.773 nan 8.150 nan 0.000 0.489 370 H N 3.477 122.412 119.070 -0.225 0.000 2.632 370 H HA 0.206 4.762 4.556 0.000 0.000 0.258 370 H C -0.209 175.025 175.328 -0.156 0.000 1.278 370 H CA -0.134 55.785 56.048 -0.216 0.000 1.352 370 H CB 0.347 30.080 29.762 -0.048 0.000 1.418 370 H HN 0.762 nan 8.280 nan 0.000 0.513 371 Y N 1.723 121.957 120.300 -0.110 0.000 2.070 371 Y HA -0.111 4.439 4.550 0.000 0.000 0.279 371 Y C 1.194 177.069 175.900 -0.041 0.000 1.134 371 Y CA 0.917 58.890 58.100 -0.211 0.000 1.113 371 Y CB -0.019 38.291 38.460 -0.250 0.000 0.981 371 Y HN 0.118 nan 8.280 nan 0.000 0.487 372 R N 0.307 120.858 120.500 0.085 0.000 2.332 372 R HA 0.254 4.594 4.340 0.000 0.000 0.306 372 R C -2.263 174.022 176.300 -0.025 0.000 1.117 372 R CA -1.430 54.679 56.100 0.015 0.000 1.108 372 R CB 0.835 31.056 30.300 -0.131 0.000 1.126 372 R HN 0.066 nan 8.270 nan 0.000 0.548 373 P HA -0.069 nan 4.420 nan 0.000 0.223 373 P C 0.556 177.826 177.300 -0.049 0.000 1.151 373 P CA 0.984 64.062 63.100 -0.038 0.000 0.787 373 P CB 0.485 32.174 31.700 -0.018 0.000 0.788 374 T N -0.942 113.608 114.554 -0.008 0.000 2.995 374 T HA -0.022 4.328 4.350 0.000 0.000 0.269 374 T C 1.685 176.380 174.700 -0.009 0.000 1.091 374 T CA 1.212 63.316 62.100 0.006 0.000 1.128 374 T CB -0.523 68.382 68.868 0.061 0.000 0.891 374 T HN 0.066 nan 8.240 nan 0.000 0.492 375 A N 0.618 123.405 122.820 -0.055 0.000 2.278 375 A HA 0.424 4.744 4.320 0.000 0.000 0.212 375 A C 0.642 178.098 177.584 -0.212 0.000 1.213 375 A CA 0.002 51.967 52.037 -0.120 0.000 0.840 375 A CB -0.338 18.482 19.000 -0.299 0.000 0.866 375 A HN 0.499 nan 8.150 nan 0.000 0.489 376 I N 0.036 120.495 120.570 -0.186 0.000 2.545 376 I HA 0.487 4.657 4.170 0.000 0.000 0.292 376 I C -0.986 175.049 176.117 -0.136 0.000 1.040 376 I CA -0.688 60.476 61.300 -0.228 0.000 1.068 376 I CB 2.124 39.989 38.000 -0.225 0.000 1.251 376 I HN -0.022 nan 8.210 nan 0.000 0.424 377 I N 5.316 125.815 120.570 -0.119 0.000 2.533 377 I HA 0.415 4.585 4.170 0.000 0.000 0.290 377 I C -0.609 175.401 176.117 -0.180 0.000 1.056 377 I CA -0.652 60.590 61.300 -0.097 0.000 1.057 377 I CB 2.283 40.266 38.000 -0.028 0.000 1.240 377 I HN 0.507 nan 8.210 nan 0.000 0.423 378 K N 4.292 124.569 120.400 -0.205 0.000 2.318 378 K HA 0.891 5.211 4.320 0.000 0.000 0.249 378 K C -0.841 175.530 176.600 -0.382 0.000 0.942 378 K CA -0.441 55.660 56.287 -0.309 0.000 0.808 378 K CB 2.612 35.024 32.500 -0.147 0.000 1.189 378 K HN 0.850 nan 8.250 nan 0.000 0.428 379 G N 0.567 108.999 108.800 -0.614 0.000 2.606 379 G HA2 0.452 4.412 3.960 0.000 0.000 0.300 379 G HA3 0.452 4.412 3.960 0.000 0.000 0.300 379 G C -1.601 173.412 174.900 0.189 0.000 1.360 379 G CA -0.534 44.413 45.100 -0.254 0.000 0.783 379 G HN 0.450 nan 8.290 nan 0.000 0.484 380 T N 0.599 115.406 114.554 0.423 0.000 2.881 380 T HA 0.555 4.905 4.350 0.000 0.000 0.290 380 T C -0.914 174.042 174.700 0.426 0.000 1.000 380 T CA -0.232 62.135 62.100 0.445 0.000 0.978 380 T CB 1.248 70.267 68.868 0.252 0.000 0.997 380 T HN 0.279 nan 8.240 nan 0.000 0.443 381 F N 1.753 121.792 119.950 0.149 0.000 2.444 381 F HA 0.395 4.922 4.527 0.000 0.000 0.331 381 F C 1.384 177.216 175.800 0.053 0.000 1.167 381 F CA -0.432 57.585 58.000 0.029 0.000 1.262 381 F CB 0.699 39.688 39.000 -0.017 0.000 1.196 381 F HN 0.398 nan 8.300 nan 0.000 0.583 382 S N 1.616 117.423 115.700 0.178 0.000 2.430 382 S HA 0.367 4.837 4.470 0.000 0.000 0.289 382 S C 0.001 174.681 174.600 0.132 0.000 1.143 382 S CA -0.605 57.672 58.200 0.128 0.000 1.067 382 S CB 0.058 63.305 63.200 0.079 0.000 0.964 382 S HN 0.609 nan 8.310 nan 0.000 0.485 383 S N 0.000 115.768 115.700 0.113 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.253 58.200 0.089 0.000 1.107 383 S CB 0.000 63.244 63.200 0.073 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517