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 2vbm_1_A DATA FIRST_RESID 114 DATA SEQUENCE GPDLIEQLAQ SGKYSQDNTK GDAMIGVKQP LPKAVLRTQH DKNKEAISIL DATA SEQUENCE DFGVIDDGVT DNYQAIQNAI DAVASLPSGG ELFIPASNQA VGYIVGSTLL DATA SEQUENCE IPGGVNIRGV GKASQLRAKS GLTGSVLRLS YDSDTIGRYL RNIRVTGNNT DATA SEQUENCE CNGIDTNITA EDSVIRQVYG WVFDNVMVNE VETAYLMQGL WHSKFIACQA DATA SEQUENCE GTCRVGLHFL GQCVSVSVSS CHFSRGNYSA DESFGIRIQP QTYAWSSEAV DATA SEQUENCE RSEAIILDSE TMCIGFKNAV YVHDCLDLHM EQLDLDYCGS TGVVIENVNG DATA SEQUENCE GFSFSNSWIA ADADGTEQFT GIYFRTPTST QSHKIVSGVH INTANKNTAA DATA SEQUENCE NNQSIAIEQS AIFVFVSGCT LTGDEWAVNI VDINECVSFD KCIFNKPLRY DATA SEQUENCE LRSGGVSVTD CYLAGITEVQ KPEGRYNTYR GCSGVPSVNG IINVPVAVGA DATA SEQUENCE TSGSAAIPNP GNLTYRVRSL FGDPASSGDK VSVSGVTINV TRPSPVGVAL DATA SEQUENCE PSMVEYLAI 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 114 G HA2 0.000 nan 3.960 nan 0.000 0.244 114 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 114 G C 0.000 174.901 174.900 0.001 0.000 0.946 114 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 115 P HA 0.146 nan 4.420 nan 0.000 0.222 115 P C 0.793 178.112 177.300 0.032 0.000 1.153 115 P CA 1.475 64.587 63.100 0.019 0.000 0.798 115 P CB 0.199 31.913 31.700 0.023 0.000 0.796 116 D N -0.963 119.461 120.400 0.040 0.000 2.162 116 D HA -0.097 4.542 4.640 -0.001 0.000 0.203 116 D C 1.700 177.994 176.300 -0.012 0.000 0.967 116 D CA 0.422 54.467 54.000 0.075 0.000 0.840 116 D CB -0.531 40.331 40.800 0.104 0.000 0.972 116 D HN -0.146 nan 8.370 nan 0.000 0.482 117 L N 0.376 121.572 121.223 -0.045 0.000 2.265 117 L HA 0.024 4.363 4.340 -0.001 0.000 0.215 117 L C 1.743 178.557 176.870 -0.093 0.000 1.117 117 L CA 1.203 55.985 54.840 -0.098 0.000 0.782 117 L CB -0.308 41.713 42.059 -0.063 0.000 0.914 117 L HN 0.187 nan 8.230 nan 0.000 0.441 118 I N -1.016 119.527 120.570 -0.046 0.000 2.286 118 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 118 I C 2.284 178.386 176.117 -0.025 0.000 1.104 118 I CA 0.983 62.266 61.300 -0.029 0.000 1.397 118 I CB -0.243 37.754 38.000 -0.004 0.000 1.072 118 I HN 0.269 nan 8.210 nan 0.000 0.417 119 E N 0.486 120.690 120.200 0.006 0.000 2.077 119 E HA -0.274 4.075 4.350 -0.001 0.000 0.193 119 E C 2.208 178.791 176.600 -0.029 0.000 0.989 119 E CA 1.163 57.607 56.400 0.073 0.000 0.800 119 E CB -0.117 29.732 29.700 0.249 0.000 0.746 119 E HN 0.550 nan 8.360 nan 0.000 0.452 120 Q N 0.463 120.066 119.800 -0.328 0.000 2.030 120 Q HA -0.179 4.160 4.340 -0.001 0.000 0.204 120 Q C 2.429 178.297 176.000 -0.220 0.000 0.986 120 Q CA 1.192 56.666 55.803 -0.548 0.000 0.843 120 Q CB -0.171 28.169 28.738 -0.664 0.000 0.904 120 Q HN 0.309 nan 8.270 nan 0.000 0.420 121 L N -0.068 121.069 121.223 -0.143 0.000 2.046 121 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 121 L C 2.355 179.203 176.870 -0.038 0.000 1.077 121 L CA 1.039 55.834 54.840 -0.075 0.000 0.747 121 L CB -0.436 41.590 42.059 -0.055 0.000 0.896 121 L HN 0.208 nan 8.230 nan 0.000 0.432 122 A N -1.438 121.368 122.820 -0.023 0.000 2.167 122 A HA -0.156 4.163 4.320 -0.001 0.000 0.214 122 A C 1.357 178.953 177.584 0.019 0.000 1.151 122 A CA 0.366 52.405 52.037 0.004 0.000 0.735 122 A CB -0.282 18.727 19.000 0.015 0.000 0.802 122 A HN 0.544 nan 8.150 nan 0.000 0.467 123 Q N 0.006 119.820 119.800 0.024 0.000 2.451 123 Q HA -0.185 4.154 4.340 -0.001 0.000 0.305 123 Q C 0.034 176.086 176.000 0.086 0.000 1.345 123 Q CA 0.432 56.274 55.803 0.064 0.000 0.854 123 Q CB -1.519 27.246 28.738 0.044 0.000 1.162 123 Q HN 0.907 nan 8.270 nan 0.000 0.440 124 S N -2.125 113.642 115.700 0.111 0.000 2.751 124 S HA 0.935 5.404 4.470 -0.001 0.000 0.310 124 S C 0.938 175.610 174.600 0.120 0.000 1.128 124 S CA 0.022 58.276 58.200 0.091 0.000 0.931 124 S CB 2.049 65.287 63.200 0.063 0.000 1.177 124 S HN 1.104 nan 8.310 nan 0.000 0.530 125 G N 2.036 110.874 108.800 0.063 0.000 2.591 125 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.298 125 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.298 125 G C 0.515 175.397 174.900 -0.031 0.000 1.195 125 G CA 0.713 45.830 45.100 0.027 0.000 0.989 125 G HN 1.435 nan 8.290 nan 0.000 0.551 126 K N 0.356 120.671 120.400 -0.142 0.000 2.505 126 K HA 0.282 4.601 4.320 -0.001 0.000 0.192 126 K C 1.159 177.491 176.600 -0.446 0.000 1.025 126 K CA 1.283 57.384 56.287 -0.309 0.000 1.086 126 K CB 0.054 32.302 32.500 -0.420 0.000 0.840 126 K HN 0.569 nan 8.250 nan 0.000 0.514 127 Y N 0.973 121.270 120.300 -0.006 0.000 2.481 127 Y HA 0.106 4.655 4.550 -0.002 0.000 0.247 127 Y C 1.935 177.830 175.900 -0.008 0.000 1.151 127 Y CA -0.159 57.936 58.100 -0.008 0.000 1.238 127 Y CB 0.935 39.390 38.460 -0.008 0.000 1.179 127 Y HN 0.233 nan 8.280 nan 0.000 0.524 128 S N -0.860 114.897 115.700 0.095 0.000 2.515 128 S HA -0.086 4.383 4.470 -0.001 0.000 0.231 128 S C 1.293 175.918 174.600 0.042 0.000 0.987 128 S CA 0.642 58.880 58.200 0.064 0.000 0.936 128 S CB 0.011 63.234 63.200 0.038 0.000 0.766 128 S HN 0.302 nan 8.310 nan 0.000 0.528 129 Q N 0.731 120.551 119.800 0.033 0.000 2.281 129 Q HA 0.298 4.637 4.340 -0.001 0.000 0.215 129 Q C -0.497 175.519 176.000 0.026 0.000 0.867 129 Q CA 0.068 55.884 55.803 0.021 0.000 0.940 129 Q CB -0.174 28.567 28.738 0.006 0.000 1.111 129 Q HN 0.505 nan 8.270 nan 0.000 0.513 130 D N 1.628 122.058 120.400 0.050 0.000 2.336 130 D HA 0.076 4.715 4.640 -0.001 0.000 0.249 130 D C 0.297 176.611 176.300 0.023 0.000 1.213 130 D CA 0.037 54.068 54.000 0.052 0.000 0.870 130 D CB 0.470 41.345 40.800 0.126 0.000 1.076 130 D HN -0.061 nan 8.370 nan 0.000 0.483 131 N N 1.945 120.631 118.700 -0.023 0.000 2.322 131 N HA -0.058 4.681 4.740 -0.001 0.000 0.194 131 N C 1.147 176.543 175.510 -0.190 0.000 1.126 131 N CA 0.237 53.233 53.050 -0.090 0.000 0.845 131 N CB 0.512 38.944 38.487 -0.092 0.000 0.976 131 N HN 0.494 nan 8.380 nan 0.000 0.475 132 T N -2.671 111.818 114.554 -0.108 0.000 3.100 132 T HA 0.148 4.497 4.350 -0.001 0.000 0.253 132 T C 0.925 175.578 174.700 -0.080 0.000 1.118 132 T CA 0.266 62.301 62.100 -0.108 0.000 1.058 132 T CB 0.507 69.339 68.868 -0.060 0.000 0.953 132 T HN -0.178 nan 8.240 nan 0.000 0.515 133 K N 0.734 121.101 120.400 -0.055 0.000 2.267 133 K HA 0.648 4.967 4.320 -0.001 0.000 0.236 133 K C 1.365 177.939 176.600 -0.042 0.000 1.030 133 K CA 0.184 56.434 56.287 -0.061 0.000 0.930 133 K CB 0.612 33.084 32.500 -0.047 0.000 1.182 133 K HN 0.292 nan 8.250 nan 0.000 0.474 134 G N 1.612 110.384 108.800 -0.047 0.000 2.561 134 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.289 134 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.289 134 G C 0.475 175.375 174.900 -0.001 0.000 1.169 134 G CA 0.816 45.907 45.100 -0.016 0.000 0.980 134 G HN 0.708 nan 8.290 nan 0.000 0.550 135 D N 1.354 121.776 120.400 0.036 0.000 2.348 135 D HA 0.387 5.026 4.640 -0.001 0.000 0.216 135 D C 2.216 178.558 176.300 0.070 0.000 0.970 135 D CA 1.940 55.971 54.000 0.052 0.000 0.889 135 D CB -0.695 40.141 40.800 0.061 0.000 0.912 135 D HN 1.115 nan 8.370 nan 0.000 0.524 136 A N 0.195 123.044 122.820 0.047 0.000 2.119 136 A HA 0.090 4.409 4.320 -0.001 0.000 0.217 136 A C 2.142 179.714 177.584 -0.019 0.000 1.153 136 A CA 0.499 52.535 52.037 -0.002 0.000 0.692 136 A CB -0.603 18.314 19.000 -0.138 0.000 0.799 136 A HN 0.227 nan 8.150 nan 0.000 0.458 137 M N -0.120 119.465 119.600 -0.024 0.000 2.595 137 M HA 0.127 4.606 4.480 -0.001 0.000 0.248 137 M C -0.486 175.803 176.300 -0.018 0.000 1.119 137 M CA 0.537 55.818 55.300 -0.032 0.000 1.079 137 M CB 0.116 32.686 32.600 -0.050 0.000 1.472 137 M HN 0.112 nan 8.290 nan 0.000 0.501 138 I N 0.845 121.412 120.570 -0.005 0.000 2.312 138 I HA 0.305 4.474 4.170 -0.001 0.000 0.290 138 I C 0.664 176.784 176.117 0.004 0.000 1.008 138 I CA -0.518 60.781 61.300 -0.002 0.000 1.226 138 I CB 0.372 38.373 38.000 0.001 0.000 1.371 138 I HN -0.020 nan 8.210 nan 0.000 0.468 139 G N 5.827 114.627 108.800 -0.001 0.000 2.403 139 G HA2 0.458 4.417 3.960 -0.001 0.000 0.259 139 G HA3 0.458 4.417 3.960 -0.001 0.000 0.259 139 G C -0.496 174.405 174.900 0.002 0.000 1.244 139 G CA -0.162 44.938 45.100 0.001 0.000 0.849 139 G HN 0.383 nan 8.290 nan 0.000 0.532 140 V N 2.564 122.480 119.914 0.004 0.000 2.443 140 V HA 0.538 4.657 4.120 -0.001 0.000 0.293 140 V C -0.092 176.003 176.094 0.001 0.000 1.021 140 V CA -0.831 61.471 62.300 0.003 0.000 0.848 140 V CB 1.699 33.525 31.823 0.004 0.000 0.998 140 V HN 0.811 nan 8.190 nan 0.000 0.424 141 K N 3.808 124.208 120.400 -0.001 0.000 2.668 141 K HA 0.383 4.702 4.320 -0.001 0.000 0.246 141 K C -0.544 176.055 176.600 -0.002 0.000 0.976 141 K CA -0.655 55.631 56.287 -0.001 0.000 0.902 141 K CB 1.367 33.866 32.500 -0.001 0.000 1.172 141 K HN 0.630 nan 8.250 nan 0.000 0.452 142 Q N 3.788 123.586 119.800 -0.003 0.000 2.315 142 Q HA 0.024 4.363 4.340 -0.001 0.000 0.289 142 Q C -1.945 174.052 176.000 -0.004 0.000 1.044 142 Q CA -0.960 54.841 55.803 -0.004 0.000 0.920 142 Q CB 0.536 29.271 28.738 -0.005 0.000 1.214 142 Q HN 0.477 nan 8.270 nan 0.000 0.392 143 P HA 0.130 nan 4.420 nan 0.000 0.225 143 P C -0.667 176.630 177.300 -0.004 0.000 1.768 143 P CA 0.389 63.487 63.100 -0.004 0.000 0.943 143 P CB -0.105 31.593 31.700 -0.003 0.000 1.936 144 L N 1.423 122.644 121.223 -0.004 0.000 2.350 144 L HA 0.548 4.887 4.340 -0.001 0.000 0.260 144 L C -2.154 174.714 176.870 -0.004 0.000 1.015 144 L CA -2.838 52.000 54.840 -0.004 0.000 0.821 144 L CB 2.404 44.460 42.059 -0.005 0.000 1.370 144 L HN -0.112 nan 8.230 nan 0.000 0.416 145 P HA 0.067 nan 4.420 nan 0.000 0.268 145 P C -0.633 176.665 177.300 -0.003 0.000 1.204 145 P CA -0.001 63.097 63.100 -0.003 0.000 0.768 145 P CB 0.594 32.292 31.700 -0.003 0.000 0.842 146 K N -1.075 119.323 120.400 -0.003 0.000 3.281 146 K HA -0.153 4.166 4.320 -0.001 0.000 0.295 146 K C 0.474 177.072 176.600 -0.003 0.000 1.233 146 K CA 0.763 57.048 56.287 -0.003 0.000 0.866 146 K CB -2.229 30.270 32.500 -0.003 0.000 1.265 146 K HN 0.718 nan 8.250 nan 0.000 0.482 147 A N 0.908 123.726 122.820 -0.003 0.000 2.407 147 A HA 0.479 4.798 4.320 -0.001 0.000 0.248 147 A C 0.426 178.009 177.584 -0.002 0.000 1.082 147 A CA -0.235 51.800 52.037 -0.003 0.000 0.785 147 A CB 0.721 19.719 19.000 -0.003 0.000 1.020 147 A HN 0.097 nan 8.150 nan 0.000 0.489 148 V N 2.905 122.818 119.914 -0.002 0.000 2.555 148 V HA 0.308 4.427 4.120 -0.001 0.000 0.302 148 V C -0.047 176.047 176.094 0.000 0.000 1.038 148 V CA -0.695 61.605 62.300 -0.001 0.000 0.887 148 V CB 1.438 33.261 31.823 -0.000 0.000 0.991 148 V HN 0.867 nan 8.190 nan 0.000 0.434 149 L N 6.781 128.005 121.223 0.001 0.000 2.462 149 L HA 0.414 4.753 4.340 -0.001 0.000 0.272 149 L C 0.471 177.344 176.870 0.004 0.000 1.166 149 L CA 0.800 55.641 54.840 0.001 0.000 0.880 149 L CB -0.163 41.896 42.059 0.000 0.000 1.142 149 L HN 0.892 nan 8.230 nan 0.000 0.473 150 R N 1.970 122.474 120.500 0.007 0.000 3.003 150 R HA 0.761 5.100 4.340 -0.001 0.000 0.251 150 R C -0.888 175.422 176.300 0.018 0.000 1.265 150 R CA -0.301 55.807 56.100 0.014 0.000 1.026 150 R CB 0.728 31.037 30.300 0.015 0.000 1.307 150 R HN 0.550 nan 8.270 nan 0.000 0.475 151 T N -2.690 111.884 114.554 0.033 0.000 2.948 151 T HA 0.115 4.464 4.350 -0.001 0.000 0.285 151 T C 0.811 175.540 174.700 0.048 0.000 1.019 151 T CA -0.685 61.440 62.100 0.042 0.000 1.013 151 T CB 1.788 70.692 68.868 0.060 0.000 1.117 151 T HN 0.615 nan 8.240 nan 0.000 0.533 152 Q N -0.352 119.475 119.800 0.045 0.000 2.224 152 Q HA -0.108 4.231 4.340 -0.001 0.000 0.203 152 Q C 1.889 177.917 176.000 0.045 0.000 0.970 152 Q CA 1.849 57.672 55.803 0.033 0.000 0.865 152 Q CB -0.811 27.941 28.738 0.023 0.000 0.922 152 Q HN 0.964 nan 8.270 nan 0.000 0.445 153 H N -0.100 118.962 119.070 -0.013 0.000 2.352 153 H HA -0.130 4.425 4.556 -0.001 0.000 0.299 153 H C 1.017 176.339 175.328 -0.010 0.000 1.097 153 H CA 2.192 58.233 56.048 -0.013 0.000 1.311 153 H CB 0.177 29.932 29.762 -0.012 0.000 1.377 153 H HN 0.359 nan 8.280 nan 0.000 0.504 154 D N 0.009 120.452 120.400 0.072 0.000 2.162 154 D HA -0.101 4.538 4.640 -0.001 0.000 0.203 154 D C 1.949 178.233 176.300 -0.027 0.000 0.967 154 D CA 0.587 54.600 54.000 0.021 0.000 0.840 154 D CB -0.058 40.776 40.800 0.056 0.000 0.972 154 D HN 0.337 nan 8.370 nan 0.000 0.482 155 K N 0.678 121.067 120.400 -0.019 0.000 2.103 155 K HA -0.051 4.268 4.320 -0.001 0.000 0.204 155 K C 1.490 178.062 176.600 -0.046 0.000 1.052 155 K CA 0.492 56.763 56.287 -0.026 0.000 0.945 155 K CB 0.117 32.609 32.500 -0.014 0.000 0.722 155 K HN -0.044 nan 8.250 nan 0.000 0.443 156 N N 1.313 119.971 118.700 -0.069 0.000 2.381 156 N HA -0.109 4.630 4.740 -0.001 0.000 0.182 156 N C 1.301 176.750 175.510 -0.102 0.000 1.025 156 N CA 0.931 53.930 53.050 -0.084 0.000 0.888 156 N CB -0.001 38.426 38.487 -0.100 0.000 0.965 156 N HN 0.203 nan 8.380 nan 0.000 0.438 157 K N 0.802 121.122 120.400 -0.133 0.000 2.283 157 K HA -0.033 4.286 4.320 -0.001 0.000 0.202 157 K C 1.416 177.988 176.600 -0.046 0.000 1.048 157 K CA 0.712 56.935 56.287 -0.106 0.000 0.948 157 K CB 0.083 32.516 32.500 -0.112 0.000 0.742 157 K HN 0.341 nan 8.250 nan 0.000 0.458 158 E N -0.012 120.164 120.200 -0.040 0.000 2.274 158 E HA -0.051 4.298 4.350 -0.001 0.000 0.194 158 E C -0.087 176.502 176.600 -0.018 0.000 0.996 158 E CA 0.327 56.712 56.400 -0.025 0.000 0.840 158 E CB 0.288 29.971 29.700 -0.028 0.000 0.772 158 E HN 0.171 nan 8.360 nan 0.000 0.491 159 A N 1.392 124.203 122.820 -0.015 0.000 2.410 159 A HA 0.472 4.792 4.320 -0.001 0.000 0.289 159 A C -0.672 176.943 177.584 0.052 0.000 1.200 159 A CA -0.550 51.489 52.037 0.002 0.000 0.751 159 A CB 0.357 19.335 19.000 -0.036 0.000 1.161 159 A HN 0.030 nan 8.150 nan 0.000 0.459 160 I N 2.665 123.294 120.570 0.098 0.000 2.336 160 I HA 0.474 4.643 4.170 -0.001 0.000 0.292 160 I C 0.647 176.899 176.117 0.226 0.000 0.991 160 I CA -0.157 61.234 61.300 0.153 0.000 1.227 160 I CB 2.008 40.109 38.000 0.168 0.000 1.366 160 I HN 0.675 nan 8.210 nan 0.000 0.466 161 S N 5.650 121.496 115.700 0.243 0.000 2.634 161 S HA 0.505 4.974 4.470 -0.001 0.000 0.296 161 S C 0.986 175.711 174.600 0.208 0.000 1.104 161 S CA -0.911 57.425 58.200 0.226 0.000 0.920 161 S CB 1.479 64.820 63.200 0.236 0.000 1.111 161 S HN 0.683 nan 8.310 nan 0.000 0.493 162 I N -0.517 120.080 120.570 0.045 0.000 2.399 162 I HA -0.107 4.062 4.170 -0.001 0.000 0.254 162 I C 1.456 177.628 176.117 0.090 0.000 1.146 162 I CA 1.432 62.735 61.300 0.004 0.000 1.412 162 I CB -0.671 37.183 38.000 -0.243 0.000 1.076 162 I HN 0.579 nan 8.210 nan 0.000 0.432 163 L N 0.944 122.188 121.223 0.035 0.000 2.599 163 L HA 0.034 4.373 4.340 -0.001 0.000 0.230 163 L C 1.208 178.086 176.870 0.013 0.000 1.141 163 L CA 0.294 55.152 54.840 0.031 0.000 0.877 163 L CB -0.775 41.302 42.059 0.029 0.000 1.009 163 L HN 0.246 nan 8.230 nan 0.000 0.447 164 D N 0.266 120.662 120.400 -0.006 0.000 2.363 164 D HA -0.034 4.606 4.640 -0.001 0.000 0.226 164 D C 0.668 176.612 176.300 -0.594 0.000 1.020 164 D CA 1.019 54.833 54.000 -0.310 0.000 0.892 164 D CB 0.240 40.761 40.800 -0.465 0.000 0.900 164 D HN 0.325 nan 8.370 nan 0.000 0.531 165 F N -0.460 119.470 119.950 -0.033 0.000 2.814 165 F HA 0.313 4.840 4.527 -0.001 0.000 0.326 165 F C 1.184 176.962 175.800 -0.037 0.000 1.159 165 F CA -0.548 57.429 58.000 -0.038 0.000 1.234 165 F CB 0.896 39.862 39.000 -0.057 0.000 1.016 165 F HN -0.138 nan 8.300 nan 0.000 0.510 166 G N 1.382 110.222 108.800 0.066 0.000 2.289 166 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.280 166 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.280 166 G C -0.338 174.594 174.900 0.053 0.000 1.089 166 G CA -0.201 44.928 45.100 0.048 0.000 0.939 166 G HN 0.178 nan 8.290 nan 0.000 0.499 167 V N 1.667 121.612 119.914 0.051 0.000 2.583 167 V HA 0.445 4.564 4.120 -0.001 0.000 0.287 167 V C 0.782 176.924 176.094 0.079 0.000 1.051 167 V CA -0.584 61.748 62.300 0.052 0.000 1.010 167 V CB 1.496 33.326 31.823 0.011 0.000 0.988 167 V HN 0.342 nan 8.190 nan 0.000 0.478 168 I N 3.841 124.467 120.570 0.093 0.000 2.371 168 I HA 0.258 4.427 4.170 -0.001 0.000 0.282 168 I C 0.145 176.332 176.117 0.116 0.000 1.031 168 I CA -0.394 60.959 61.300 0.088 0.000 1.180 168 I CB 0.895 38.934 38.000 0.065 0.000 1.336 168 I HN 0.571 nan 8.210 nan 0.000 0.467 169 D N 4.805 125.277 120.400 0.121 0.000 2.896 169 D HA 0.062 4.701 4.640 -0.001 0.000 0.240 169 D C 0.902 177.218 176.300 0.026 0.000 1.193 169 D CA -0.027 54.033 54.000 0.100 0.000 0.983 169 D CB 0.300 41.176 40.800 0.127 0.000 1.074 169 D HN 0.436 nan 8.370 nan 0.000 0.496 170 D N -0.175 120.243 120.400 0.028 0.000 2.379 170 D HA 0.122 4.761 4.640 -0.001 0.000 0.208 170 D C 1.561 177.859 176.300 -0.003 0.000 1.065 170 D CA 0.428 54.435 54.000 0.012 0.000 0.848 170 D CB -0.113 40.700 40.800 0.022 0.000 0.949 170 D HN 0.282 nan 8.370 nan 0.000 0.509 171 G N -0.356 108.438 108.800 -0.010 0.000 2.157 171 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.248 171 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.248 171 G C 0.771 175.673 174.900 0.003 0.000 0.979 171 G CA 0.501 45.589 45.100 -0.019 0.000 0.650 171 G HN 0.452 nan 8.290 nan 0.000 0.529 172 V N -1.501 118.424 119.914 0.019 0.000 3.219 172 V HA 0.240 4.359 4.120 -0.001 0.000 0.214 172 V C 1.478 177.595 176.094 0.037 0.000 1.433 172 V CA 1.042 63.357 62.300 0.024 0.000 1.301 172 V CB -0.228 31.606 31.823 0.019 0.000 1.160 172 V HN 0.269 nan 8.190 nan 0.000 0.505 173 T N 2.924 117.505 114.554 0.044 0.000 2.908 173 T HA 0.039 4.389 4.350 -0.001 0.000 0.301 173 T C -0.096 174.645 174.700 0.069 0.000 1.019 173 T CA 0.684 62.816 62.100 0.053 0.000 1.152 173 T CB 0.167 69.069 68.868 0.057 0.000 0.966 173 T HN 0.377 nan 8.240 nan 0.000 0.540 174 D N 3.026 123.469 120.400 0.070 0.000 2.348 174 D HA 0.000 4.639 4.640 -0.001 0.000 0.259 174 D C 0.650 177.014 176.300 0.107 0.000 1.296 174 D CA -0.144 53.911 54.000 0.091 0.000 0.931 174 D CB 0.060 40.912 40.800 0.087 0.000 1.067 174 D HN 0.307 nan 8.370 nan 0.000 0.503 175 N N 3.335 122.101 118.700 0.111 0.000 2.362 175 N HA -0.106 4.633 4.740 -0.001 0.000 0.204 175 N C 1.074 176.619 175.510 0.058 0.000 1.166 175 N CA -0.110 52.989 53.050 0.081 0.000 0.831 175 N CB -0.016 38.522 38.487 0.085 0.000 1.008 175 N HN 0.564 nan 8.380 nan 0.000 0.472 176 Y N 2.062 122.372 120.300 0.016 0.000 2.081 176 Y HA -0.328 4.222 4.550 -0.001 0.000 0.280 176 Y C 2.502 178.396 175.900 -0.010 0.000 1.163 176 Y CA 2.057 60.157 58.100 0.002 0.000 1.135 176 Y CB -0.157 38.305 38.460 0.004 0.000 0.970 176 Y HN 0.019 nan 8.280 nan 0.000 0.498 177 Q N 0.447 120.048 119.800 -0.332 0.000 2.123 177 Q HA -0.023 4.316 4.340 -0.001 0.000 0.199 177 Q C 2.366 178.193 176.000 -0.288 0.000 0.966 177 Q CA 1.743 57.291 55.803 -0.424 0.000 0.845 177 Q CB -0.666 28.019 28.738 -0.088 0.000 0.907 177 Q HN 0.584 nan 8.270 nan 0.000 0.439 178 A N 0.073 122.803 122.820 -0.149 0.000 1.877 178 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 178 A C 2.092 179.583 177.584 -0.156 0.000 1.186 178 A CA 1.566 53.556 52.037 -0.078 0.000 0.620 178 A CB -0.691 18.303 19.000 -0.011 0.000 0.822 178 A HN 0.452 nan 8.150 nan 0.000 0.443 179 I N -1.216 119.231 120.570 -0.205 0.000 2.286 179 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 179 I C 2.697 178.638 176.117 -0.294 0.000 1.104 179 I CA 1.509 62.672 61.300 -0.227 0.000 1.397 179 I CB -0.177 37.720 38.000 -0.173 0.000 1.072 179 I HN 0.363 nan 8.210 nan 0.000 0.417 180 Q N 1.160 120.726 119.800 -0.390 0.000 2.170 180 Q HA -0.190 4.149 4.340 -0.001 0.000 0.203 180 Q C 1.845 177.645 176.000 -0.334 0.000 0.976 180 Q CA 1.674 57.247 55.803 -0.384 0.000 0.858 180 Q CB -0.113 28.260 28.738 -0.609 0.000 0.907 180 Q HN 0.381 nan 8.270 nan 0.000 0.433 181 N N -0.132 118.363 118.700 -0.342 0.000 2.120 181 N HA -0.109 4.630 4.740 -0.001 0.000 0.188 181 N C 1.433 176.545 175.510 -0.663 0.000 1.024 181 N CA 1.487 54.337 53.050 -0.333 0.000 0.852 181 N CB -0.633 37.752 38.487 -0.170 0.000 1.003 181 N HN 0.383 nan 8.380 nan 0.000 0.424 182 A N 1.089 123.385 122.820 -0.874 0.000 1.877 182 A HA -0.087 4.232 4.320 -0.001 0.000 0.216 182 A C 2.339 179.524 177.584 -0.664 0.000 1.186 182 A CA 1.035 52.284 52.037 -1.313 0.000 0.620 182 A CB -0.762 17.814 19.000 -0.708 0.000 0.822 182 A HN 0.220 nan 8.150 nan 0.000 0.443 183 I N 0.092 120.428 120.570 -0.390 0.000 2.127 183 I HA -0.273 3.896 4.170 -0.001 0.000 0.241 183 I C 1.889 177.882 176.117 -0.207 0.000 1.075 183 I CA 1.718 62.882 61.300 -0.227 0.000 1.334 183 I CB -0.476 37.431 38.000 -0.154 0.000 1.040 183 I HN 0.253 nan 8.210 nan 0.000 0.405 184 D N 0.967 121.233 120.400 -0.223 0.000 2.178 184 D HA -0.146 4.494 4.640 -0.001 0.000 0.201 184 D C 2.245 178.458 176.300 -0.144 0.000 0.980 184 D CA 1.442 55.349 54.000 -0.156 0.000 0.842 184 D CB -0.291 40.429 40.800 -0.134 0.000 0.948 184 D HN 0.376 nan 8.370 nan 0.000 0.472 185 A N 0.748 123.434 122.820 -0.224 0.000 1.873 185 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 185 A C 2.529 180.082 177.584 -0.052 0.000 1.193 185 A CA 1.720 53.688 52.037 -0.115 0.000 0.629 185 A CB -0.879 18.021 19.000 -0.166 0.000 0.826 185 A HN 0.172 nan 8.150 nan 0.000 0.447 186 V N -0.227 119.635 119.914 -0.086 0.000 2.515 186 V HA -0.193 3.926 4.120 -0.001 0.000 0.250 186 V C 2.979 179.042 176.094 -0.051 0.000 1.058 186 V CA 1.708 63.981 62.300 -0.045 0.000 1.064 186 V CB -1.256 30.537 31.823 -0.050 0.000 0.675 186 V HN 0.628 nan 8.190 nan 0.000 0.461 187 A N 0.915 123.694 122.820 -0.067 0.000 2.019 187 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 187 A C 2.502 180.060 177.584 -0.043 0.000 1.164 187 A CA 2.028 54.031 52.037 -0.057 0.000 0.644 187 A CB -0.641 18.322 19.000 -0.062 0.000 0.805 187 A HN 0.698 nan 8.150 nan 0.000 0.449 188 S N -0.711 114.968 115.700 -0.035 0.000 2.481 188 S HA 0.128 4.597 4.470 -0.001 0.000 0.231 188 S C 0.642 175.233 174.600 -0.015 0.000 0.996 188 S CA 0.024 58.212 58.200 -0.020 0.000 0.942 188 S CB -0.651 62.544 63.200 -0.008 0.000 0.768 188 S HN 0.376 nan 8.310 nan 0.000 0.520 189 L N 2.511 123.724 121.223 -0.017 0.000 2.397 189 L HA 0.286 4.625 4.340 -0.001 0.000 0.271 189 L C -0.995 175.860 176.870 -0.024 0.000 1.148 189 L CA -1.931 52.901 54.840 -0.014 0.000 0.825 189 L CB 0.559 42.611 42.059 -0.012 0.000 1.117 189 L HN 0.022 nan 8.230 nan 0.000 0.456 190 P HA -0.099 nan 4.420 nan 0.000 0.220 190 P C 0.775 178.053 177.300 -0.037 0.000 1.148 190 P CA 0.971 64.055 63.100 -0.027 0.000 0.803 190 P CB 0.375 32.062 31.700 -0.022 0.000 0.782 191 S N -1.414 114.261 115.700 -0.041 0.000 2.593 191 S HA 0.446 4.915 4.470 -0.001 0.000 0.236 191 S C 1.091 175.650 174.600 -0.069 0.000 0.991 191 S CA 0.187 58.354 58.200 -0.055 0.000 0.963 191 S CB 0.192 63.362 63.200 -0.051 0.000 0.865 191 S HN 0.474 nan 8.310 nan 0.000 0.488 192 G N 1.177 109.941 108.800 -0.061 0.000 2.564 192 G HA2 0.147 4.106 3.960 -0.001 0.000 0.273 192 G HA3 0.147 4.106 3.960 -0.001 0.000 0.273 192 G C 0.181 175.040 174.900 -0.068 0.000 1.242 192 G CA -0.275 44.783 45.100 -0.071 0.000 0.951 192 G HN 1.351 nan 8.290 nan 0.000 0.564 193 G N -1.692 107.053 108.800 -0.092 0.000 2.351 193 G HA2 0.550 4.509 3.960 -0.001 0.000 0.279 193 G HA3 0.550 4.509 3.960 -0.001 0.000 0.279 193 G C -0.959 173.885 174.900 -0.093 0.000 1.297 193 G CA 0.628 45.682 45.100 -0.076 0.000 0.886 193 G HN 1.276 nan 8.290 nan 0.000 0.493 194 E N -0.425 119.760 120.200 -0.025 0.000 2.197 194 E HA 0.561 4.910 4.350 -0.001 0.000 0.281 194 E C -1.089 175.549 176.600 0.064 0.000 0.995 194 E CA -0.702 55.711 56.400 0.021 0.000 0.808 194 E CB 1.428 31.204 29.700 0.127 0.000 1.093 194 E HN 0.505 nan 8.360 nan 0.000 0.394 195 L N 5.851 127.118 121.223 0.073 0.000 2.296 195 L HA 0.430 4.769 4.340 -0.001 0.000 0.286 195 L C -1.341 175.653 176.870 0.206 0.000 1.023 195 L CA -0.494 54.409 54.840 0.105 0.000 0.812 195 L CB 0.908 42.982 42.059 0.024 0.000 1.223 195 L HN 0.500 nan 8.230 nan 0.000 0.421 196 F N 6.056 126.038 119.950 0.052 0.000 2.385 196 F HA 0.572 5.098 4.527 -0.001 0.000 0.336 196 F C -0.325 175.499 175.800 0.040 0.000 1.100 196 F CA -0.970 57.067 58.000 0.062 0.000 1.116 196 F CB 0.814 39.852 39.000 0.062 0.000 1.166 196 F HN 0.340 nan 8.300 nan 0.000 0.511 197 I N 8.011 128.228 120.570 -0.588 0.000 2.405 197 I HA 0.281 4.450 4.170 -0.001 0.000 0.280 197 I C -2.355 173.158 176.117 -1.008 0.000 1.027 197 I CA -2.050 58.892 61.300 -0.595 0.000 1.161 197 I CB 1.259 39.115 38.000 -0.241 0.000 1.300 197 I HN 0.417 nan 8.210 nan 0.000 0.463 198 P HA 0.104 nan 4.420 nan 0.000 0.272 198 P C -0.297 176.963 177.300 -0.067 0.000 1.230 198 P CA -0.396 62.384 63.100 -0.533 0.000 0.788 198 P CB 0.627 32.258 31.700 -0.115 0.000 0.949 199 A N 1.891 124.722 122.820 0.017 0.000 2.548 199 A HA 0.205 4.524 4.320 -0.001 0.000 0.247 199 A C 0.856 178.458 177.584 0.030 0.000 1.067 199 A CA 0.330 52.396 52.037 0.048 0.000 0.757 199 A CB -0.711 18.322 19.000 0.054 0.000 0.996 199 A HN 0.497 nan 8.150 nan 0.000 0.504 200 S N 1.742 117.370 115.700 -0.120 0.000 2.579 200 S HA 0.058 4.527 4.470 -0.001 0.000 0.275 200 S C 1.029 175.519 174.600 -0.183 0.000 1.345 200 S CA -0.540 57.427 58.200 -0.388 0.000 1.031 200 S CB 0.112 62.810 63.200 -0.837 0.000 0.892 200 S HN 0.695 nan 8.310 nan 0.000 0.529 201 N N 2.189 120.798 118.700 -0.151 0.000 2.461 201 N HA 0.076 4.815 4.740 -0.001 0.000 0.188 201 N C -0.459 174.997 175.510 -0.090 0.000 1.134 201 N CA 0.344 53.347 53.050 -0.079 0.000 0.878 201 N CB 0.188 38.654 38.487 -0.036 0.000 0.972 201 N HN 0.586 nan 8.380 nan 0.000 0.456 202 Q N -0.724 118.989 119.800 -0.146 0.000 2.365 202 Q HA 0.437 4.776 4.340 -0.001 0.000 0.269 202 Q C 0.432 176.365 176.000 -0.112 0.000 1.061 202 Q CA -0.491 55.243 55.803 -0.115 0.000 0.816 202 Q CB 1.879 30.544 28.738 -0.122 0.000 1.325 202 Q HN -0.038 nan 8.270 nan 0.000 0.446 203 A N 1.864 124.643 122.820 -0.068 0.000 1.972 203 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 203 A C 1.645 179.198 177.584 -0.052 0.000 1.169 203 A CA 2.090 54.096 52.037 -0.051 0.000 0.635 203 A CB -0.588 18.393 19.000 -0.031 0.000 0.810 203 A HN 0.571 nan 8.150 nan 0.000 0.446 204 V N -3.409 116.472 119.914 -0.056 0.000 3.041 204 V HA 0.438 4.557 4.120 -0.001 0.000 0.260 204 V C 1.404 177.458 176.094 -0.066 0.000 1.105 204 V CA 0.591 62.865 62.300 -0.044 0.000 1.125 204 V CB -1.650 30.155 31.823 -0.029 0.000 0.730 204 V HN 1.689 nan 8.190 nan 0.000 0.479 205 G N -0.100 108.616 108.800 -0.141 0.000 2.584 205 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.229 205 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.229 205 G C -0.667 174.063 174.900 -0.284 0.000 1.320 205 G CA -0.046 44.903 45.100 -0.252 0.000 0.891 205 G HN 0.581 nan 8.290 nan 0.000 0.573 206 Y N 0.409 120.711 120.300 0.004 0.000 2.365 206 Y HA 0.531 5.080 4.550 -0.002 0.000 0.340 206 Y C 1.147 177.058 175.900 0.018 0.000 1.016 206 Y CA -0.888 57.218 58.100 0.009 0.000 1.196 206 Y CB 0.858 39.318 38.460 0.001 0.000 1.167 206 Y HN 0.361 nan 8.280 nan 0.000 0.509 207 I N 5.509 126.170 120.570 0.151 0.000 2.441 207 I HA 0.231 4.400 4.170 -0.001 0.000 0.287 207 I C 0.039 176.227 176.117 0.119 0.000 1.049 207 I CA -0.611 60.751 61.300 0.103 0.000 1.381 207 I CB 0.591 38.633 38.000 0.071 0.000 1.409 207 I HN 0.392 nan 8.210 nan 0.000 0.523 208 V N 2.613 122.591 119.914 0.107 0.000 2.735 208 V HA 0.866 4.985 4.120 -0.001 0.000 0.310 208 V C 0.472 176.617 176.094 0.086 0.000 1.061 208 V CA -0.503 61.875 62.300 0.129 0.000 0.913 208 V CB 1.509 33.424 31.823 0.154 0.000 1.005 208 V HN 0.804 nan 8.190 nan 0.000 0.428 209 G N 2.254 111.100 108.800 0.077 0.000 3.020 209 G HA2 0.500 4.460 3.960 -0.001 0.000 0.217 209 G HA3 0.500 4.460 3.960 -0.001 0.000 0.217 209 G C 0.342 175.186 174.900 -0.094 0.000 1.144 209 G CA 0.543 45.642 45.100 -0.001 0.000 0.760 209 G HN 0.877 nan 8.290 nan 0.000 0.548 210 S N -0.952 114.648 115.700 -0.166 0.000 2.607 210 S HA 0.462 4.931 4.470 -0.001 0.000 0.273 210 S C -0.586 173.926 174.600 -0.146 0.000 1.148 210 S CA -0.614 57.406 58.200 -0.299 0.000 0.833 210 S CB 1.475 64.257 63.200 -0.698 0.000 1.130 210 S HN 0.022 nan 8.310 nan 0.000 0.470 211 T N 2.354 116.847 114.554 -0.101 0.000 2.871 211 T HA 0.178 4.527 4.350 -0.001 0.000 0.296 211 T C -0.054 174.723 174.700 0.129 0.000 0.998 211 T CA 0.266 62.372 62.100 0.010 0.000 1.162 211 T CB -0.411 68.451 68.868 -0.009 0.000 0.947 211 T HN 0.304 nan 8.240 nan 0.000 0.536 212 L N 4.170 125.477 121.223 0.139 0.000 2.281 212 L HA 0.367 4.706 4.340 -0.001 0.000 0.285 212 L C 0.040 176.955 176.870 0.076 0.000 1.074 212 L CA -0.765 54.161 54.840 0.144 0.000 0.817 212 L CB 0.715 42.824 42.059 0.083 0.000 1.168 212 L HN 0.441 nan 8.230 nan 0.000 0.434 213 L N 5.789 127.054 121.223 0.070 0.000 2.276 213 L HA 0.420 4.759 4.340 -0.001 0.000 0.286 213 L C -0.391 176.483 176.870 0.007 0.000 1.061 213 L CA 0.035 54.891 54.840 0.027 0.000 0.807 213 L CB 0.787 42.858 42.059 0.020 0.000 1.177 213 L HN 0.317 nan 8.230 nan 0.000 0.429 214 I N 7.382 127.961 120.570 0.016 0.000 2.337 214 I HA 0.368 4.537 4.170 -0.001 0.000 0.285 214 I C -2.107 174.032 176.117 0.037 0.000 1.041 214 I CA -2.317 59.007 61.300 0.040 0.000 1.199 214 I CB 0.537 38.601 38.000 0.107 0.000 1.370 214 I HN 0.444 nan 8.210 nan 0.000 0.470 215 P HA 0.126 nan 4.420 nan 0.000 0.273 215 P C 0.568 177.872 177.300 0.007 0.000 1.250 215 P CA -0.210 62.873 63.100 -0.028 0.000 0.793 215 P CB 0.609 32.280 31.700 -0.047 0.000 1.011 216 G N -0.349 108.443 108.800 -0.014 0.000 2.368 216 G HA2 0.262 4.221 3.960 -0.001 0.000 0.233 216 G HA3 0.262 4.221 3.960 -0.001 0.000 0.233 216 G C 1.065 175.941 174.900 -0.040 0.000 1.267 216 G CA 0.364 45.462 45.100 -0.003 0.000 0.873 216 G HN 0.870 nan 8.290 nan 0.000 0.539 217 G N 0.017 108.768 108.800 -0.083 0.000 2.284 217 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.247 217 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.247 217 G C 0.450 175.252 174.900 -0.163 0.000 1.012 217 G CA 0.362 45.383 45.100 -0.131 0.000 0.618 217 G HN 1.401 nan 8.290 nan 0.000 0.521 218 V N 2.667 122.514 119.914 -0.111 0.000 2.455 218 V HA 0.459 4.578 4.120 -0.001 0.000 0.273 218 V C -0.041 175.957 176.094 -0.161 0.000 1.045 218 V CA -0.650 61.588 62.300 -0.104 0.000 0.976 218 V CB 1.265 33.065 31.823 -0.037 0.000 0.993 218 V HN 0.390 nan 8.190 nan 0.000 0.475 219 N N 4.994 123.525 118.700 -0.282 0.000 2.417 219 N HA 0.665 5.404 4.740 -0.001 0.000 0.300 219 N C -0.779 174.611 175.510 -0.200 0.000 1.102 219 N CA -0.444 52.307 53.050 -0.498 0.000 0.886 219 N CB 2.454 40.230 38.487 -1.185 0.000 1.203 219 N HN 0.487 nan 8.380 nan 0.000 0.496 220 I N 0.547 121.102 120.570 -0.024 0.000 2.545 220 I HA 0.456 4.626 4.170 -0.001 0.000 0.292 220 I C -0.005 176.306 176.117 0.324 0.000 1.040 220 I CA -0.765 60.633 61.300 0.163 0.000 1.068 220 I CB 2.436 40.536 38.000 0.166 0.000 1.251 220 I HN 0.217 nan 8.210 nan 0.000 0.424 221 R N 3.577 124.281 120.500 0.339 0.000 2.686 221 R HA 0.803 5.143 4.340 -0.001 0.000 0.283 221 R C -0.848 175.679 176.300 0.378 0.000 0.978 221 R CA -0.411 55.921 56.100 0.387 0.000 0.897 221 R CB 2.368 32.912 30.300 0.406 0.000 1.192 221 R HN 0.864 nan 8.270 nan 0.000 0.457 222 G N 0.335 109.318 108.800 0.305 0.000 3.222 222 G HA2 0.401 4.360 3.960 -0.001 0.000 0.263 222 G HA3 0.401 4.360 3.960 -0.001 0.000 0.263 222 G C -0.298 174.782 174.900 0.299 0.000 1.312 222 G CA -0.157 45.073 45.100 0.217 0.000 0.934 222 G HN 0.549 nan 8.290 nan 0.000 0.577 223 V N -2.619 117.418 119.914 0.204 0.000 3.070 223 V HA 0.667 4.786 4.120 -0.001 0.000 0.345 223 V C 0.916 177.088 176.094 0.130 0.000 1.403 223 V CA 0.709 63.126 62.300 0.196 0.000 1.155 223 V CB -0.613 31.340 31.823 0.217 0.000 1.140 223 V HN 2.278 nan 8.190 nan 0.000 0.505 224 G N 2.365 111.238 108.800 0.121 0.000 2.418 224 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.206 224 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.206 224 G C 0.551 175.503 174.900 0.086 0.000 1.202 224 G CA 0.159 45.319 45.100 0.099 0.000 1.061 224 G HN 0.778 nan 8.290 nan 0.000 0.563 225 K N 0.333 120.774 120.400 0.068 0.000 2.283 225 K HA 0.358 4.677 4.320 -0.001 0.000 0.202 225 K C 2.407 179.031 176.600 0.039 0.000 1.048 225 K CA 2.086 58.406 56.287 0.055 0.000 0.948 225 K CB -0.185 32.340 32.500 0.042 0.000 0.742 225 K HN 1.185 nan 8.250 nan 0.000 0.458 226 A N 1.242 124.084 122.820 0.036 0.000 2.014 226 A HA 0.009 4.328 4.320 -0.001 0.000 0.218 226 A C 1.181 178.781 177.584 0.026 0.000 1.163 226 A CA 0.908 52.953 52.037 0.012 0.000 0.652 226 A CB -0.189 18.821 19.000 0.016 0.000 0.808 226 A HN 0.295 nan 8.150 nan 0.000 0.449 227 S N 0.838 116.578 115.700 0.067 0.000 4.087 227 S HA 0.251 4.720 4.470 -0.001 0.000 0.213 227 S C -0.062 174.617 174.600 0.131 0.000 1.415 227 S CA -0.209 58.055 58.200 0.106 0.000 0.893 227 S CB -0.343 62.894 63.200 0.062 0.000 1.529 227 S HN 0.615 nan 8.310 nan 0.000 0.457 228 Q N 2.724 122.610 119.800 0.143 0.000 2.333 228 Q HA 0.458 4.797 4.340 -0.001 0.000 0.265 228 Q C -1.297 174.808 176.000 0.176 0.000 0.989 228 Q CA -0.655 55.213 55.803 0.108 0.000 0.842 228 Q CB 0.736 29.493 28.738 0.032 0.000 1.262 228 Q HN 0.487 nan 8.270 nan 0.000 0.451 229 L N 4.529 125.834 121.223 0.137 0.000 2.255 229 L HA 0.531 4.870 4.340 -0.001 0.000 0.289 229 L C 0.003 176.923 176.870 0.082 0.000 1.046 229 L CA -0.388 54.529 54.840 0.127 0.000 0.816 229 L CB 0.992 43.106 42.059 0.092 0.000 1.197 229 L HN 0.498 nan 8.230 nan 0.000 0.427 230 R N 3.035 123.583 120.500 0.081 0.000 2.445 230 R HA 0.683 5.022 4.340 -0.001 0.000 0.308 230 R C -0.444 175.886 176.300 0.050 0.000 0.961 230 R CA -0.556 55.575 56.100 0.051 0.000 0.862 230 R CB 1.653 31.975 30.300 0.035 0.000 1.144 230 R HN 0.691 nan 8.270 nan 0.000 0.447 231 A N 4.353 127.194 122.820 0.036 0.000 2.450 231 A HA 0.148 4.467 4.320 -0.001 0.000 0.255 231 A C -0.100 177.500 177.584 0.027 0.000 1.096 231 A CA -0.221 51.834 52.037 0.030 0.000 0.778 231 A CB 0.310 19.321 19.000 0.018 0.000 1.031 231 A HN 0.834 nan 8.150 nan 0.000 0.494 232 K N 1.797 122.213 120.400 0.027 0.000 2.380 232 K HA 0.186 4.505 4.320 -0.001 0.000 0.267 232 K C 0.672 177.280 176.600 0.012 0.000 0.990 232 K CA 0.365 56.664 56.287 0.021 0.000 0.946 232 K CB 0.337 32.849 32.500 0.020 0.000 0.937 232 K HN 0.850 nan 8.250 nan 0.000 0.491 233 S N 1.823 117.529 115.700 0.011 0.000 2.531 233 S HA 0.369 4.838 4.470 -0.001 0.000 0.279 233 S C 0.956 175.558 174.600 0.002 0.000 1.305 233 S CA 0.079 58.283 58.200 0.008 0.000 1.058 233 S CB 0.976 64.180 63.200 0.007 0.000 0.899 233 S HN 0.947 nan 8.310 nan 0.000 0.493 234 G N 2.276 111.075 108.800 -0.001 0.000 2.307 234 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.210 234 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.210 234 G C 0.011 174.901 174.900 -0.017 0.000 1.005 234 G CA -0.193 44.902 45.100 -0.008 0.000 0.634 234 G HN 1.063 nan 8.290 nan 0.000 0.496 235 L N 3.134 124.347 121.223 -0.016 0.000 2.540 235 L HA 0.510 4.849 4.340 -0.001 0.000 0.276 235 L C 1.017 177.874 176.870 -0.022 0.000 1.212 235 L CA 0.986 55.810 54.840 -0.027 0.000 0.893 235 L CB 0.645 42.694 42.059 -0.017 0.000 1.138 235 L HN 0.534 nan 8.230 nan 0.000 0.491 236 T N 1.734 116.269 114.554 -0.032 0.000 2.932 236 T HA 0.804 5.154 4.350 -0.001 0.000 0.289 236 T C 0.511 175.196 174.700 -0.025 0.000 1.039 236 T CA -0.109 61.977 62.100 -0.024 0.000 1.024 236 T CB 1.783 70.636 68.868 -0.025 0.000 1.090 236 T HN 1.199 nan 8.240 nan 0.000 0.496 237 G N 1.901 110.692 108.800 -0.016 0.000 2.552 237 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.267 237 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.267 237 G C 0.136 175.026 174.900 -0.017 0.000 1.174 237 G CA 0.419 45.511 45.100 -0.014 0.000 0.955 237 G HN 2.103 nan 8.290 nan 0.000 0.546 238 S N -0.968 114.720 115.700 -0.020 0.000 2.638 238 S HA 0.742 5.211 4.470 -0.001 0.000 0.302 238 S C 1.032 175.621 174.600 -0.018 0.000 1.096 238 S CA 0.268 58.452 58.200 -0.027 0.000 0.953 238 S CB 2.065 65.246 63.200 -0.033 0.000 1.107 238 S HN 1.389 nan 8.310 nan 0.000 0.503 239 V N 0.501 120.403 119.914 -0.019 0.000 2.346 239 V HA 0.199 4.318 4.120 -0.001 0.000 0.244 239 V C 0.688 176.790 176.094 0.014 0.000 1.037 239 V CA 1.023 63.325 62.300 0.003 0.000 1.029 239 V CB -0.624 31.200 31.823 0.002 0.000 0.663 239 V HN 0.699 nan 8.190 nan 0.000 0.454 240 L N 0.978 122.197 121.223 -0.007 0.000 2.349 240 L HA 0.519 4.858 4.340 -0.001 0.000 0.278 240 L C -0.251 176.608 176.870 -0.018 0.000 0.996 240 L CA -0.374 54.465 54.840 -0.001 0.000 0.825 240 L CB 1.859 43.917 42.059 -0.001 0.000 1.243 240 L HN 0.179 nan 8.230 nan 0.000 0.412 241 R N 4.756 125.253 120.500 -0.005 0.000 2.360 241 R HA 0.541 4.881 4.340 -0.001 0.000 0.318 241 R C -1.299 174.992 176.300 -0.016 0.000 0.950 241 R CA -0.594 55.498 56.100 -0.013 0.000 0.837 241 R CB 1.070 31.370 30.300 0.000 0.000 1.165 241 R HN 0.575 nan 8.270 nan 0.000 0.458 242 L N 3.059 124.256 121.223 -0.043 0.000 2.290 242 L HA 0.257 4.596 4.340 -0.001 0.000 0.284 242 L C 0.513 177.382 176.870 -0.002 0.000 1.078 242 L CA -0.260 54.551 54.840 -0.048 0.000 0.815 242 L CB 1.565 43.496 42.059 -0.212 0.000 1.162 242 L HN 0.597 nan 8.230 nan 0.000 0.435 243 S N 2.735 118.437 115.700 0.004 0.000 2.565 243 S HA 0.289 4.758 4.470 -0.001 0.000 0.274 243 S C -0.276 174.318 174.600 -0.009 0.000 1.309 243 S CA -0.707 57.428 58.200 -0.108 0.000 1.043 243 S CB 0.363 63.423 63.200 -0.234 0.000 0.939 243 S HN 0.317 nan 8.310 nan 0.000 0.504 244 Y N 2.493 122.852 120.300 0.097 0.000 2.607 244 Y HA 0.474 5.023 4.550 -0.002 0.000 0.348 244 Y C 0.324 176.272 175.900 0.081 0.000 1.261 244 Y CA -0.502 57.656 58.100 0.096 0.000 1.480 244 Y CB 0.199 38.684 38.460 0.042 0.000 1.358 244 Y HN 0.683 nan 8.280 nan 0.000 0.630 245 D N -1.054 119.522 120.400 0.294 0.000 2.677 245 D HA 0.236 4.875 4.640 -0.001 0.000 0.298 245 D C -0.777 175.585 176.300 0.104 0.000 1.250 245 D CA -0.805 53.299 54.000 0.174 0.000 0.888 245 D CB 1.035 41.876 40.800 0.069 0.000 1.397 245 D HN 0.424 nan 8.370 nan 0.000 0.461 246 S N -0.763 114.948 115.700 0.018 0.000 2.577 246 S HA 0.174 4.644 4.470 -0.001 0.000 0.219 246 S C -0.093 174.421 174.600 -0.143 0.000 0.962 246 S CA -0.210 57.950 58.200 -0.068 0.000 0.921 246 S CB -0.223 62.941 63.200 -0.060 0.000 0.789 246 S HN 0.379 nan 8.310 nan 0.000 0.497 247 D N 0.864 121.185 120.400 -0.132 0.000 2.494 247 D HA 0.428 5.067 4.640 -0.001 0.000 0.259 247 D C 0.793 176.924 176.300 -0.280 0.000 1.109 247 D CA -0.018 53.867 54.000 -0.193 0.000 1.040 247 D CB 1.800 42.517 40.800 -0.139 0.000 1.175 247 D HN 0.158 nan 8.370 nan 0.000 0.584 248 T N -2.301 112.061 114.554 -0.320 0.000 3.144 248 T HA 0.329 4.678 4.350 -0.001 0.000 0.290 248 T C 0.561 175.216 174.700 -0.074 0.000 0.966 248 T CA -0.401 61.442 62.100 -0.428 0.000 0.907 248 T CB -0.556 67.816 68.868 -0.826 0.000 1.152 248 T HN 0.420 nan 8.240 nan 0.000 0.532 249 I N -2.885 117.625 120.570 -0.101 0.000 2.686 249 I HA 0.802 4.972 4.170 -0.001 0.000 0.295 249 I C 0.900 176.932 176.117 -0.141 0.000 1.114 249 I CA -0.827 60.431 61.300 -0.071 0.000 1.038 249 I CB 1.703 39.666 38.000 -0.060 0.000 1.238 249 I HN 0.175 nan 8.210 nan 0.000 0.420 250 G N 3.115 111.848 108.800 -0.113 0.000 2.184 250 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.264 250 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.264 250 G C 0.321 175.103 174.900 -0.197 0.000 0.975 250 G CA -0.256 44.781 45.100 -0.105 0.000 0.642 250 G HN 0.690 nan 8.290 nan 0.000 0.536 251 R N -0.255 119.959 120.500 -0.477 0.000 2.582 251 R HA 0.634 4.973 4.340 -0.001 0.000 0.271 251 R C 0.154 176.079 176.300 -0.625 0.000 1.078 251 R CA 0.156 55.681 56.100 -0.959 0.000 1.127 251 R CB 0.432 29.470 30.300 -2.103 0.000 1.038 251 R HN 0.855 nan 8.270 nan 0.000 0.500 252 Y N -2.307 117.682 120.300 -0.518 0.000 2.641 252 Y HA 0.542 5.091 4.550 -0.002 0.000 0.333 252 Y C -1.668 174.369 175.900 0.229 0.000 1.174 252 Y CA -1.271 56.780 58.100 -0.082 0.000 1.057 252 Y CB 1.159 39.575 38.460 -0.074 0.000 1.322 252 Y HN 0.328 nan 8.280 nan 0.000 0.457 253 L N 3.687 125.246 121.223 0.559 0.000 2.372 253 L HA 0.719 5.059 4.340 -0.001 0.000 0.274 253 L C -0.819 176.308 176.870 0.429 0.000 0.988 253 L CA -0.811 54.345 54.840 0.526 0.000 0.833 253 L CB 2.055 44.457 42.059 0.571 0.000 1.236 253 L HN 0.742 nan 8.230 nan 0.000 0.410 254 R N 3.711 124.434 120.500 0.372 0.000 2.532 254 R HA 0.395 4.735 4.340 -0.001 0.000 0.297 254 R C -0.559 175.874 176.300 0.221 0.000 0.984 254 R CA -0.951 55.294 56.100 0.241 0.000 0.884 254 R CB 1.587 31.960 30.300 0.121 0.000 1.182 254 R HN 0.627 nan 8.270 nan 0.000 0.442 255 N N 1.532 120.347 118.700 0.192 0.000 2.740 255 N HA -0.179 4.560 4.740 -0.001 0.000 0.248 255 N C -0.370 175.243 175.510 0.171 0.000 1.062 255 N CA 1.306 54.458 53.050 0.170 0.000 0.704 255 N CB -1.494 37.087 38.487 0.156 0.000 0.968 255 N HN 0.630 nan 8.380 nan 0.000 0.547 256 I N -3.606 117.073 120.570 0.182 0.000 2.892 256 I HA 0.676 4.846 4.170 -0.001 0.000 0.306 256 I C -0.027 176.179 176.117 0.148 0.000 1.078 256 I CA -1.154 60.240 61.300 0.157 0.000 1.032 256 I CB 2.367 40.465 38.000 0.163 0.000 1.229 256 I HN -0.002 nan 8.210 nan 0.000 0.435 257 R N 3.352 123.922 120.500 0.118 0.000 2.621 257 R HA 0.810 5.149 4.340 -0.001 0.000 0.292 257 R C -2.108 174.238 176.300 0.076 0.000 0.969 257 R CA -0.621 55.537 56.100 0.098 0.000 0.887 257 R CB 2.361 32.710 30.300 0.082 0.000 1.180 257 R HN 0.676 nan 8.270 nan 0.000 0.450 258 V N 2.915 122.858 119.914 0.049 0.000 2.540 258 V HA 0.459 4.578 4.120 -0.001 0.000 0.302 258 V C -0.662 175.438 176.094 0.010 0.000 1.035 258 V CA -0.521 61.792 62.300 0.021 0.000 0.873 258 V CB 2.266 34.076 31.823 -0.022 0.000 0.992 258 V HN 0.851 nan 8.190 nan 0.000 0.428 259 T N 3.865 118.430 114.554 0.018 0.000 2.840 259 T HA 0.614 4.963 4.350 -0.001 0.000 0.287 259 T C 0.401 175.109 174.700 0.013 0.000 0.991 259 T CA -0.201 61.908 62.100 0.016 0.000 0.964 259 T CB 1.594 70.476 68.868 0.024 0.000 0.954 259 T HN 0.905 nan 8.240 nan 0.000 0.438 260 G N 1.674 110.478 108.800 0.007 0.000 2.525 260 G HA2 0.376 4.335 3.960 -0.001 0.000 0.287 260 G HA3 0.376 4.335 3.960 -0.001 0.000 0.287 260 G C 0.464 175.380 174.900 0.027 0.000 1.350 260 G CA -0.757 44.349 45.100 0.010 0.000 1.039 260 G HN 0.694 nan 8.290 nan 0.000 0.513 261 N N -1.131 117.588 118.700 0.032 0.000 2.275 261 N HA 0.070 4.809 4.740 -0.001 0.000 0.236 261 N C 0.577 176.122 175.510 0.059 0.000 1.154 261 N CA -0.347 52.725 53.050 0.037 0.000 0.866 261 N CB 0.228 38.730 38.487 0.024 0.000 1.093 261 N HN 0.489 nan 8.380 nan 0.000 0.515 262 N N -1.205 117.552 118.700 0.095 0.000 2.961 262 N HA -0.216 4.523 4.740 -0.001 0.000 0.223 262 N C 0.628 176.255 175.510 0.195 0.000 0.866 262 N CA 2.234 55.400 53.050 0.192 0.000 1.030 262 N CB -1.453 37.131 38.487 0.160 0.000 1.037 262 N HN 0.698 nan 8.380 nan 0.000 0.608 263 T N -3.271 111.345 114.554 0.102 0.000 2.999 263 T HA 0.204 4.553 4.350 -0.001 0.000 0.247 263 T C 1.415 176.147 174.700 0.054 0.000 1.012 263 T CA 0.528 62.678 62.100 0.083 0.000 1.048 263 T CB -0.440 68.456 68.868 0.047 0.000 1.020 263 T HN 0.461 nan 8.240 nan 0.000 0.478 264 C N 2.728 122.048 119.300 0.032 0.000 2.563 264 C HA 0.676 5.135 4.460 -0.001 0.000 0.358 264 C C 0.364 175.348 174.990 -0.010 0.000 1.336 264 C CA -1.475 57.547 59.018 0.008 0.000 2.454 264 C CB -0.372 27.368 27.740 -0.001 0.000 2.448 264 C HN 0.391 nan 8.230 nan 0.000 0.670 265 N N 0.538 119.221 118.700 -0.028 0.000 2.463 265 N HA 0.430 5.169 4.740 -0.001 0.000 0.270 265 N C 0.947 176.409 175.510 -0.081 0.000 1.205 265 N CA 0.299 53.313 53.050 -0.059 0.000 0.974 265 N CB 1.160 39.615 38.487 -0.054 0.000 1.197 265 N HN 0.981 nan 8.380 nan 0.000 0.504 266 G N 0.419 109.138 108.800 -0.136 0.000 2.648 266 G HA2 0.153 4.112 3.960 -0.001 0.000 0.217 266 G HA3 0.153 4.112 3.960 -0.001 0.000 0.217 266 G C 0.260 175.061 174.900 -0.164 0.000 1.386 266 G CA 0.203 45.199 45.100 -0.173 0.000 0.920 266 G HN 0.510 nan 8.290 nan 0.000 0.540 267 I N 2.051 122.478 120.570 -0.238 0.000 2.378 267 I HA 0.371 4.540 4.170 -0.001 0.000 0.291 267 I C -0.874 175.169 176.117 -0.124 0.000 0.992 267 I CA -0.746 60.452 61.300 -0.170 0.000 1.154 267 I CB 2.001 39.886 38.000 -0.191 0.000 1.315 267 I HN 0.470 nan 8.210 nan 0.000 0.448 268 D N 3.683 124.035 120.400 -0.079 0.000 2.846 268 D HA 0.553 5.193 4.640 -0.001 0.000 0.273 268 D C -0.394 175.886 176.300 -0.033 0.000 1.145 268 D CA -0.342 53.629 54.000 -0.049 0.000 1.091 268 D CB 1.211 41.992 40.800 -0.032 0.000 1.364 268 D HN 0.442 nan 8.370 nan 0.000 0.613 269 T N -3.217 111.340 114.554 0.005 0.000 2.907 269 T HA 0.420 4.770 4.350 -0.001 0.000 0.290 269 T C 0.333 175.071 174.700 0.063 0.000 1.066 269 T CA -0.789 61.333 62.100 0.036 0.000 1.012 269 T CB 1.169 70.086 68.868 0.081 0.000 1.184 269 T HN 0.474 nan 8.240 nan 0.000 0.522 270 N N 0.336 119.088 118.700 0.087 0.000 2.362 270 N HA 0.125 4.864 4.740 -0.001 0.000 0.204 270 N C -0.020 175.617 175.510 0.212 0.000 1.166 270 N CA -0.361 52.758 53.050 0.115 0.000 0.831 270 N CB -0.678 37.839 38.487 0.051 0.000 1.008 270 N HN 0.701 nan 8.380 nan 0.000 0.472 271 I N 1.169 121.868 120.570 0.215 0.000 2.575 271 I HA 0.117 4.286 4.170 -0.001 0.000 0.285 271 I C 0.620 176.868 176.117 0.219 0.000 1.085 271 I CA -0.136 61.300 61.300 0.227 0.000 1.403 271 I CB 1.005 39.127 38.000 0.204 0.000 1.409 271 I HN 0.155 nan 8.210 nan 0.000 0.557 272 T N 1.722 116.425 114.554 0.249 0.000 2.906 272 T HA 0.565 4.914 4.350 -0.001 0.000 0.295 272 T C 0.596 175.483 174.700 0.311 0.000 1.075 272 T CA -0.415 61.817 62.100 0.220 0.000 1.005 272 T CB 1.823 70.777 68.868 0.142 0.000 1.136 272 T HN 0.554 nan 8.240 nan 0.000 0.498 273 A N 0.420 123.324 122.820 0.139 0.000 2.019 273 A HA 0.032 4.351 4.320 -0.001 0.000 0.219 273 A C 1.714 179.352 177.584 0.090 0.000 1.164 273 A CA 1.326 53.358 52.037 -0.008 0.000 0.644 273 A CB -0.886 18.013 19.000 -0.168 0.000 0.805 273 A HN 0.864 nan 8.150 nan 0.000 0.449 274 E N 1.058 121.323 120.200 0.108 0.000 2.502 274 E HA 0.045 4.394 4.350 -0.001 0.000 0.194 274 E C -0.583 176.107 176.600 0.150 0.000 1.062 274 E CA -0.010 56.447 56.400 0.096 0.000 0.867 274 E CB -0.133 29.607 29.700 0.066 0.000 0.888 274 E HN 0.460 nan 8.360 nan 0.000 0.510 275 D N -0.005 120.538 120.400 0.239 0.000 2.450 275 D HA -0.024 4.615 4.640 -0.001 0.000 0.247 275 D C 0.665 177.155 176.300 0.316 0.000 1.162 275 D CA 0.248 54.394 54.000 0.243 0.000 0.879 275 D CB 1.046 42.001 40.800 0.259 0.000 1.163 275 D HN 0.046 nan 8.370 nan 0.000 0.472 276 S N 0.157 115.980 115.700 0.204 0.000 2.540 276 S HA 0.207 4.676 4.470 -0.001 0.000 0.218 276 S C 0.449 175.135 174.600 0.144 0.000 0.977 276 S CA -0.530 57.797 58.200 0.212 0.000 0.918 276 S CB 0.424 63.695 63.200 0.119 0.000 0.806 276 S HN 0.174 nan 8.310 nan 0.000 0.496 277 V N 2.414 122.339 119.914 0.018 0.000 2.555 277 V HA 0.437 4.556 4.120 -0.001 0.000 0.302 277 V C -0.113 175.669 176.094 -0.519 0.000 1.038 277 V CA -1.126 61.043 62.300 -0.218 0.000 0.887 277 V CB 1.618 33.306 31.823 -0.225 0.000 0.991 277 V HN 0.388 nan 8.190 nan 0.000 0.434 278 I N 5.802 125.801 120.570 -0.951 0.000 2.662 278 I HA 0.141 4.310 4.170 -0.001 0.000 0.285 278 I C 0.355 176.064 176.117 -0.680 0.000 1.161 278 I CA 0.344 60.894 61.300 -1.250 0.000 1.415 278 I CB -0.032 37.193 38.000 -1.291 0.000 1.385 278 I HN 0.412 nan 8.210 nan 0.000 0.552 279 R N 6.439 126.625 120.500 -0.523 0.000 2.445 279 R HA 0.542 4.881 4.340 -0.001 0.000 0.308 279 R C -0.822 175.381 176.300 -0.162 0.000 0.961 279 R CA -0.829 55.015 56.100 -0.427 0.000 0.862 279 R CB 1.569 31.558 30.300 -0.519 0.000 1.144 279 R HN 0.583 nan 8.270 nan 0.000 0.447 280 Q N 1.138 120.903 119.800 -0.059 0.000 2.337 280 Q HA 0.461 4.801 4.340 -0.001 0.000 0.270 280 Q C -0.894 175.252 176.000 0.242 0.000 1.043 280 Q CA -0.884 54.949 55.803 0.049 0.000 0.794 280 Q CB 3.228 31.865 28.738 -0.168 0.000 1.281 280 Q HN 0.215 nan 8.270 nan 0.000 0.446 281 V N 3.227 123.332 119.914 0.319 0.000 2.318 281 V HA 0.327 4.446 4.120 -0.001 0.000 0.271 281 V C -1.282 175.129 176.094 0.527 0.000 1.030 281 V CA -0.557 61.986 62.300 0.405 0.000 0.844 281 V CB 0.126 32.100 31.823 0.252 0.000 1.015 281 V HN 0.615 nan 8.190 nan 0.000 0.460 282 Y N 2.624 123.210 120.300 0.476 0.000 2.346 282 Y HA 0.642 5.191 4.550 -0.001 0.000 0.332 282 Y C 0.541 176.591 175.900 0.250 0.000 0.985 282 Y CA -0.307 57.991 58.100 0.331 0.000 1.112 282 Y CB 2.038 40.542 38.460 0.072 0.000 1.170 282 Y HN 0.807 nan 8.280 nan 0.000 0.447 283 G N 3.266 112.367 108.800 0.501 0.000 2.370 283 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.268 283 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.268 283 G C -1.008 173.887 174.900 -0.008 0.000 1.122 283 G CA -0.426 44.839 45.100 0.274 0.000 0.963 283 G HN 0.496 nan 8.290 nan 0.000 0.500 284 W N -1.090 120.168 121.300 -0.070 0.000 2.627 284 W HA 0.659 5.319 4.660 -0.001 0.000 0.339 284 W C 0.050 176.276 176.519 -0.487 0.000 1.058 284 W CA -0.980 56.146 57.345 -0.364 0.000 1.223 284 W CB 2.086 31.132 29.460 -0.690 0.000 1.389 284 W HN 0.216 nan 8.180 nan 0.000 0.541 285 V N 3.751 123.510 119.914 -0.257 0.000 2.409 285 V HA 0.383 4.502 4.120 -0.001 0.000 0.291 285 V C -0.996 174.893 176.094 -0.342 0.000 1.020 285 V CA -0.978 61.181 62.300 -0.235 0.000 0.848 285 V CB 0.656 32.452 31.823 -0.046 0.000 0.990 285 V HN 0.220 nan 8.190 nan 0.000 0.430 286 F N 3.222 123.167 119.950 -0.009 0.000 2.332 286 F HA 0.525 5.052 4.527 -0.001 0.000 0.368 286 F C 0.113 175.963 175.800 0.083 0.000 1.110 286 F CA -0.980 57.019 58.000 -0.003 0.000 1.087 286 F CB 1.137 39.932 39.000 -0.342 0.000 1.235 286 F HN 0.460 nan 8.300 nan 0.000 0.470 287 D N 2.930 123.487 120.400 0.262 0.000 2.481 287 D HA 0.191 4.830 4.640 -0.001 0.000 0.246 287 D C 0.074 176.495 176.300 0.201 0.000 1.109 287 D CA -0.540 53.573 54.000 0.188 0.000 0.845 287 D CB 0.682 41.544 40.800 0.104 0.000 1.160 287 D HN 0.434 nan 8.370 nan 0.000 0.534 288 N N 2.853 121.668 118.700 0.191 0.000 2.714 288 N HA -0.174 4.565 4.740 -0.001 0.000 0.252 288 N C -1.428 174.210 175.510 0.214 0.000 1.014 288 N CA 0.703 53.860 53.050 0.178 0.000 0.735 288 N CB -0.939 37.628 38.487 0.133 0.000 0.924 288 N HN 0.183 nan 8.380 nan 0.000 0.540 289 V N 1.189 121.271 119.914 0.279 0.000 2.644 289 V HA 0.528 4.647 4.120 -0.001 0.000 0.295 289 V C 0.906 177.186 176.094 0.311 0.000 1.053 289 V CA -0.192 62.296 62.300 0.312 0.000 0.987 289 V CB 1.557 33.634 31.823 0.424 0.000 1.006 289 V HN 0.281 nan 8.190 nan 0.000 0.472 290 M N 4.049 123.795 119.600 0.242 0.000 2.465 290 M HA 0.694 5.173 4.480 -0.001 0.000 0.316 290 M C -1.270 175.111 176.300 0.135 0.000 1.121 290 M CA -0.497 54.925 55.300 0.204 0.000 0.934 290 M CB 2.373 35.056 32.600 0.138 0.000 1.692 290 M HN 0.348 nan 8.290 nan 0.000 0.444 291 V N 2.874 122.849 119.914 0.102 0.000 2.668 291 V HA 0.610 4.730 4.120 -0.001 0.000 0.304 291 V C -0.941 175.156 176.094 0.005 0.000 1.071 291 V CA -0.834 61.441 62.300 -0.042 0.000 0.894 291 V CB 2.151 33.774 31.823 -0.333 0.000 1.008 291 V HN 0.914 nan 8.190 nan 0.000 0.425 292 N N 2.829 121.526 118.700 -0.004 0.000 2.331 292 N HA 0.455 5.194 4.740 -0.001 0.000 0.280 292 N C -0.974 174.541 175.510 0.008 0.000 1.155 292 N CA -0.639 52.422 53.050 0.018 0.000 0.822 292 N CB 2.829 41.342 38.487 0.043 0.000 1.619 292 N HN 0.821 nan 8.380 nan 0.000 0.476 293 E N -0.517 119.694 120.200 0.019 0.000 2.267 293 E HA -0.126 4.223 4.350 -0.001 0.000 0.229 293 E C -0.867 175.760 176.600 0.044 0.000 1.193 293 E CA 0.101 56.540 56.400 0.065 0.000 0.695 293 E CB -1.373 28.366 29.700 0.066 0.000 1.219 293 E HN 0.421 nan 8.360 nan 0.000 0.391 294 V N -3.577 116.314 119.914 -0.038 0.000 3.206 294 V HA 0.418 4.537 4.120 -0.001 0.000 0.305 294 V C 1.101 177.063 176.094 -0.220 0.000 1.257 294 V CA -1.024 61.233 62.300 -0.071 0.000 1.057 294 V CB 2.042 33.801 31.823 -0.106 0.000 1.075 294 V HN 0.007 nan 8.190 nan 0.000 0.443 295 E N 0.878 121.015 120.200 -0.106 0.000 2.004 295 E HA 0.072 4.421 4.350 -0.001 0.000 0.192 295 E C 0.491 176.988 176.600 -0.172 0.000 0.987 295 E CA 1.689 58.017 56.400 -0.121 0.000 0.822 295 E CB -0.058 29.653 29.700 0.019 0.000 0.779 295 E HN 0.876 nan 8.360 nan 0.000 0.458 296 T N 0.549 115.038 114.554 -0.109 0.000 2.794 296 T HA 0.463 4.813 4.350 -0.001 0.000 0.280 296 T C 0.585 175.196 174.700 -0.148 0.000 0.987 296 T CA 0.050 62.082 62.100 -0.113 0.000 0.993 296 T CB 1.862 70.692 68.868 -0.063 0.000 0.939 296 T HN 0.152 nan 8.240 nan 0.000 0.449 297 A N 2.933 125.649 122.820 -0.174 0.000 1.855 297 A HA 0.165 4.484 4.320 -0.001 0.000 0.213 297 A C -0.081 177.216 177.584 -0.478 0.000 1.195 297 A CA 0.921 52.785 52.037 -0.289 0.000 0.610 297 A CB -0.249 18.633 19.000 -0.197 0.000 0.837 297 A HN 0.786 nan 8.150 nan 0.000 0.444 298 Y N -0.829 119.356 120.300 -0.192 0.000 2.447 298 Y HA 0.544 5.093 4.550 -0.002 0.000 0.325 298 Y C -0.441 175.325 175.900 -0.222 0.000 0.976 298 Y CA -0.447 57.526 58.100 -0.213 0.000 1.280 298 Y CB 1.209 39.493 38.460 -0.293 0.000 1.104 298 Y HN 0.155 nan 8.280 nan 0.000 0.486 299 L N 5.450 126.642 121.223 -0.052 0.000 2.314 299 L HA 0.428 4.768 4.340 -0.001 0.000 0.275 299 L C -1.012 175.823 176.870 -0.058 0.000 1.068 299 L CA -0.383 54.419 54.840 -0.062 0.000 0.894 299 L CB 0.081 42.115 42.059 -0.042 0.000 1.275 299 L HN 0.588 nan 8.230 nan 0.000 0.432 300 M N 3.563 123.125 119.600 -0.063 0.000 2.264 300 M HA 0.418 4.897 4.480 -0.001 0.000 0.352 300 M C -0.568 175.773 176.300 0.070 0.000 1.173 300 M CA -0.017 55.312 55.300 0.049 0.000 1.075 300 M CB 1.563 34.266 32.600 0.172 0.000 1.621 300 M HN 0.509 nan 8.290 nan 0.000 0.457 301 Q N -0.125 119.749 119.800 0.124 0.000 2.397 301 Q HA 0.573 4.912 4.340 -0.001 0.000 0.275 301 Q C 0.519 176.650 176.000 0.219 0.000 1.090 301 Q CA -0.509 55.399 55.803 0.174 0.000 0.809 301 Q CB 2.176 31.027 28.738 0.189 0.000 1.362 301 Q HN 1.030 nan 8.270 nan 0.000 0.431 302 G N 1.331 110.284 108.800 0.254 0.000 2.283 302 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.280 302 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.280 302 G C -0.531 174.633 174.900 0.440 0.000 1.029 302 G CA 0.323 45.623 45.100 0.334 0.000 0.840 302 G HN 0.359 nan 8.290 nan 0.000 0.505 303 L N 0.035 121.458 121.223 0.334 0.000 2.281 303 L HA 0.797 5.136 4.340 -0.001 0.000 0.285 303 L C -0.333 176.668 176.870 0.219 0.000 1.074 303 L CA -1.075 53.962 54.840 0.327 0.000 0.817 303 L CB 0.188 42.451 42.059 0.340 0.000 1.168 303 L HN 0.160 nan 8.230 nan 0.000 0.434 304 W N 4.285 125.540 121.300 -0.075 0.000 2.736 304 W HA 0.446 5.105 4.660 -0.002 0.000 0.335 304 W C 0.149 176.542 176.519 -0.210 0.000 1.059 304 W CA -0.360 56.801 57.345 -0.306 0.000 1.226 304 W CB 0.549 29.411 29.460 -0.997 0.000 1.416 304 W HN 0.569 nan 8.180 nan 0.000 0.505 305 H N 0.991 120.007 119.070 -0.090 0.000 2.604 305 H HA -0.138 4.417 4.556 -0.002 0.000 0.321 305 H C -0.328 175.052 175.328 0.086 0.000 1.132 305 H CA 0.803 56.858 56.048 0.012 0.000 1.129 305 H CB -1.036 28.776 29.762 0.083 0.000 1.526 305 H HN 0.223 nan 8.280 nan 0.000 0.415 306 S N 0.421 116.238 115.700 0.196 0.000 2.632 306 S HA 0.634 5.103 4.470 -0.001 0.000 0.289 306 S C -0.127 174.578 174.600 0.176 0.000 1.115 306 S CA -1.090 57.224 58.200 0.189 0.000 0.889 306 S CB 3.410 66.772 63.200 0.270 0.000 1.116 306 S HN 0.423 nan 8.310 nan 0.000 0.486 307 K N 0.959 121.426 120.400 0.112 0.000 2.482 307 K HA 0.554 4.873 4.320 -0.001 0.000 0.251 307 K C -2.005 174.685 176.600 0.150 0.000 0.936 307 K CA -0.467 55.925 56.287 0.176 0.000 0.791 307 K CB 0.806 33.377 32.500 0.117 0.000 1.213 307 K HN 0.464 nan 8.250 nan 0.000 0.428 308 F N 4.831 124.954 119.950 0.287 0.000 2.415 308 F HA 0.484 5.010 4.527 -0.001 0.000 0.348 308 F C 0.047 175.940 175.800 0.155 0.000 1.119 308 F CA -0.731 57.431 58.000 0.270 0.000 1.069 308 F CB 1.263 40.379 39.000 0.192 0.000 1.124 308 F HN 0.348 nan 8.300 nan 0.000 0.472 309 I N 3.241 123.984 120.570 0.289 0.000 2.468 309 I HA 0.555 4.724 4.170 -0.001 0.000 0.285 309 I C 0.146 176.359 176.117 0.159 0.000 1.039 309 I CA -0.488 60.920 61.300 0.180 0.000 1.074 309 I CB 1.205 39.281 38.000 0.126 0.000 1.228 309 I HN 0.782 nan 8.210 nan 0.000 0.436 310 A N 4.043 126.932 122.820 0.115 0.000 2.822 310 A HA -0.210 4.109 4.320 -0.001 0.000 0.287 310 A C 0.312 177.977 177.584 0.135 0.000 1.479 310 A CA 0.908 53.013 52.037 0.112 0.000 0.779 310 A CB -2.885 16.183 19.000 0.113 0.000 1.022 310 A HN 0.699 nan 8.150 nan 0.000 0.532 311 C N -0.035 119.343 119.300 0.130 0.000 2.470 311 C HA 0.773 5.232 4.460 -0.001 0.000 0.350 311 C C 0.592 175.631 174.990 0.082 0.000 1.341 311 C CA -0.168 58.957 59.018 0.179 0.000 2.440 311 C CB 1.465 29.364 27.740 0.265 0.000 2.295 311 C HN 0.824 nan 8.230 nan 0.000 0.645 312 Q N 0.219 120.163 119.800 0.240 0.000 2.353 312 Q HA 0.626 4.965 4.340 -0.001 0.000 0.275 312 Q C -1.719 174.549 176.000 0.446 0.000 1.029 312 Q CA -0.225 55.715 55.803 0.228 0.000 0.848 312 Q CB 2.151 30.998 28.738 0.182 0.000 1.390 312 Q HN 0.935 nan 8.270 nan 0.000 0.401 313 A N 1.260 124.371 122.820 0.485 0.000 2.486 313 A HA 0.963 5.282 4.320 -0.001 0.000 0.300 313 A C -0.880 176.898 177.584 0.324 0.000 1.048 313 A CA 0.080 52.379 52.037 0.437 0.000 0.696 313 A CB 2.000 21.333 19.000 0.556 0.000 1.278 313 A HN 0.761 nan 8.150 nan 0.000 0.405 314 G N -0.638 108.278 108.800 0.192 0.000 2.704 314 G HA2 0.626 4.585 3.960 -0.001 0.000 0.293 314 G HA3 0.626 4.585 3.960 -0.001 0.000 0.293 314 G C -0.334 174.607 174.900 0.069 0.000 1.421 314 G CA 0.232 45.410 45.100 0.130 0.000 0.870 314 G HN 1.631 nan 8.290 nan 0.000 0.492 315 T N -1.314 113.270 114.554 0.051 0.000 3.506 315 T HA -0.174 4.175 4.350 -0.001 0.000 0.407 315 T C 0.407 175.075 174.700 -0.055 0.000 0.766 315 T CA 1.168 63.314 62.100 0.076 0.000 2.070 315 T CB -2.448 66.483 68.868 0.106 0.000 1.712 315 T HN 1.975 nan 8.240 nan 0.000 0.692 316 C N -0.496 118.674 119.300 -0.217 0.000 3.291 316 C HA 0.795 5.254 4.460 -0.001 0.000 0.316 316 C C 1.397 176.051 174.990 -0.559 0.000 1.391 316 C CA -1.249 57.420 59.018 -0.583 0.000 1.394 316 C CB 2.165 29.793 27.740 -0.187 0.000 1.744 316 C HN 0.611 nan 8.230 nan 0.000 0.461 317 R N 0.053 120.186 120.500 -0.611 0.000 2.112 317 R HA 0.384 4.723 4.340 -0.001 0.000 0.216 317 R C -0.283 176.128 176.300 0.186 0.000 1.080 317 R CA 1.102 57.179 56.100 -0.038 0.000 0.996 317 R CB 0.264 30.600 30.300 0.059 0.000 0.902 317 R HN 0.715 nan 8.270 nan 0.000 0.449 318 V N -0.172 119.767 119.914 0.042 0.000 2.623 318 V HA 0.318 4.437 4.120 -0.001 0.000 0.304 318 V C 0.705 176.701 176.094 -0.164 0.000 1.054 318 V CA -0.507 61.760 62.300 -0.055 0.000 0.882 318 V CB 1.647 33.406 31.823 -0.108 0.000 1.002 318 V HN 0.410 nan 8.190 nan 0.000 0.424 319 G N 3.726 112.287 108.800 -0.398 0.000 2.456 319 G HA2 0.127 4.086 3.960 -0.001 0.000 0.213 319 G HA3 0.127 4.086 3.960 -0.001 0.000 0.213 319 G C 0.029 174.559 174.900 -0.616 0.000 1.215 319 G CA 0.650 45.463 45.100 -0.478 0.000 0.805 319 G HN 0.460 nan 8.290 nan 0.000 0.537 320 L N -0.131 120.576 121.223 -0.860 0.000 2.404 320 L HA 0.504 4.843 4.340 -0.001 0.000 0.272 320 L C -1.371 175.145 176.870 -0.590 0.000 0.980 320 L CA -1.069 53.279 54.840 -0.819 0.000 0.836 320 L CB 1.793 43.095 42.059 -1.262 0.000 1.238 320 L HN 0.383 nan 8.230 nan 0.000 0.408 321 H N 5.141 123.882 119.070 -0.549 0.000 2.638 321 H HA 0.393 4.948 4.556 -0.002 0.000 0.303 321 H C -1.246 173.873 175.328 -0.349 0.000 1.034 321 H CA -0.804 55.009 56.048 -0.391 0.000 1.225 321 H CB 0.696 30.299 29.762 -0.265 0.000 1.394 321 H HN 0.509 nan 8.280 nan 0.000 0.477 322 F N 5.848 125.798 119.950 0.001 0.000 2.405 322 F HA 0.124 4.650 4.527 -0.002 0.000 0.358 322 F C -0.239 175.476 175.800 -0.142 0.000 1.151 322 F CA -0.603 57.358 58.000 -0.066 0.000 1.161 322 F CB 0.336 39.319 39.000 -0.027 0.000 1.245 322 F HN 0.386 nan 8.300 nan 0.000 0.545 323 L N 3.602 124.748 121.223 -0.128 0.000 2.282 323 L HA 0.827 5.166 4.340 -0.001 0.000 0.288 323 L C 0.414 177.295 176.870 0.018 0.000 1.033 323 L CA 0.315 55.016 54.840 -0.232 0.000 0.807 323 L CB 0.714 42.475 42.059 -0.497 0.000 1.209 323 L HN 0.756 nan 8.230 nan 0.000 0.423 324 G N 4.081 112.907 108.800 0.044 0.000 2.509 324 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.256 324 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.256 324 G C -0.209 174.808 174.900 0.195 0.000 1.152 324 G CA 0.305 45.525 45.100 0.200 0.000 0.951 324 G HN 0.847 nan 8.290 nan 0.000 0.559 325 Q N 0.484 120.452 119.800 0.281 0.000 2.509 325 Q HA 0.524 4.864 4.340 -0.001 0.000 0.236 325 Q C -0.629 175.419 176.000 0.080 0.000 1.073 325 Q CA -0.587 55.329 55.803 0.188 0.000 0.867 325 Q CB -0.044 28.893 28.738 0.332 0.000 1.181 325 Q HN 0.665 nan 8.270 nan 0.000 0.526 326 C N 2.785 122.042 119.300 -0.072 0.000 2.341 326 C HA 0.733 5.192 4.460 -0.001 0.000 0.338 326 C C -0.261 174.438 174.990 -0.485 0.000 1.257 326 C CA -0.636 58.248 59.018 -0.224 0.000 1.883 326 C CB 0.903 28.544 27.740 -0.166 0.000 2.334 326 C HN 0.565 nan 8.230 nan 0.000 0.524 327 V N 2.965 122.431 119.914 -0.748 0.000 2.612 327 V HA 0.545 4.664 4.120 -0.001 0.000 0.301 327 V C 0.039 175.831 176.094 -0.504 0.000 1.059 327 V CA -0.249 61.545 62.300 -0.844 0.000 0.886 327 V CB 1.671 32.486 31.823 -1.681 0.000 1.007 327 V HN 1.075 nan 8.190 nan 0.000 0.426 328 S N 3.237 118.743 115.700 -0.322 0.000 3.681 328 S HA -0.099 4.370 4.470 -0.001 0.000 0.473 328 S C -0.631 173.900 174.600 -0.115 0.000 0.830 328 S CA 0.513 58.593 58.200 -0.200 0.000 1.355 328 S CB -0.456 62.591 63.200 -0.256 0.000 0.892 328 S HN 0.986 nan 8.310 nan 0.000 0.649 329 V N 4.222 124.070 119.914 -0.109 0.000 2.638 329 V HA 0.808 4.927 4.120 -0.001 0.000 0.306 329 V C 0.177 176.311 176.094 0.066 0.000 1.052 329 V CA -0.130 62.178 62.300 0.014 0.000 0.885 329 V CB 2.296 34.097 31.823 -0.036 0.000 0.999 329 V HN 0.885 nan 8.190 nan 0.000 0.424 330 S N 3.372 119.177 115.700 0.175 0.000 2.532 330 S HA 0.874 5.343 4.470 -0.001 0.000 0.301 330 S C -0.987 173.797 174.600 0.306 0.000 1.083 330 S CA -0.758 57.550 58.200 0.181 0.000 1.025 330 S CB 2.088 65.362 63.200 0.124 0.000 1.056 330 S HN 0.494 nan 8.310 nan 0.000 0.494 331 V N 2.351 122.416 119.914 0.251 0.000 2.419 331 V HA 0.522 4.641 4.120 -0.001 0.000 0.287 331 V C -0.593 175.591 176.094 0.151 0.000 1.017 331 V CA -0.473 61.979 62.300 0.254 0.000 0.844 331 V CB 1.251 33.195 31.823 0.201 0.000 1.011 331 V HN 0.974 nan 8.190 nan 0.000 0.429 332 S N 2.470 118.253 115.700 0.139 0.000 2.498 332 S HA 0.499 4.968 4.470 -0.001 0.000 0.317 332 S C 0.523 175.137 174.600 0.022 0.000 1.090 332 S CA -0.446 57.800 58.200 0.076 0.000 1.089 332 S CB 1.505 64.759 63.200 0.090 0.000 0.997 332 S HN 0.937 nan 8.310 nan 0.000 0.470 333 S N 0.398 116.070 115.700 -0.046 0.000 3.698 333 S HA -0.159 4.310 4.470 -0.001 0.000 0.338 333 S C 0.320 174.784 174.600 -0.228 0.000 1.089 333 S CA 0.277 58.413 58.200 -0.107 0.000 0.991 333 S CB -2.291 60.916 63.200 0.013 0.000 0.909 333 S HN 0.803 nan 8.310 nan 0.000 0.485 334 C N 1.725 120.809 119.300 -0.360 0.000 2.401 334 C HA 0.566 5.025 4.460 -0.001 0.000 0.365 334 C C 0.758 175.192 174.990 -0.927 0.000 1.250 334 C CA -0.496 58.168 59.018 -0.590 0.000 2.131 334 C CB -0.054 27.247 27.740 -0.732 0.000 2.445 334 C HN 0.598 nan 8.230 nan 0.000 0.550 335 H N 1.432 120.145 119.070 -0.595 0.000 2.685 335 H HA 0.505 5.060 4.556 -0.002 0.000 0.307 335 H C -0.971 174.188 175.328 -0.281 0.000 1.017 335 H CA -0.090 55.755 56.048 -0.337 0.000 1.237 335 H CB 0.357 30.051 29.762 -0.113 0.000 1.409 335 H HN 0.453 nan 8.280 nan 0.000 0.488 336 F N 1.882 121.965 119.950 0.222 0.000 2.444 336 F HA 0.505 5.032 4.527 -0.001 0.000 0.342 336 F C 0.148 176.222 175.800 0.456 0.000 1.121 336 F CA -0.933 57.238 58.000 0.285 0.000 0.997 336 F CB 1.697 40.787 39.000 0.151 0.000 1.130 336 F HN 0.398 nan 8.300 nan 0.000 0.454 337 S N 2.699 118.732 115.700 0.555 0.000 2.548 337 S HA 0.466 4.935 4.470 -0.001 0.000 0.276 337 S C 0.501 175.034 174.600 -0.111 0.000 1.129 337 S CA -1.044 57.263 58.200 0.178 0.000 0.931 337 S CB 2.225 65.486 63.200 0.101 0.000 1.068 337 S HN 0.764 nan 8.310 nan 0.000 0.480 338 R N 2.580 122.637 120.500 -0.737 0.000 2.075 338 R HA 0.271 4.610 4.340 -0.001 0.000 0.232 338 R C 1.327 177.526 176.300 -0.168 0.000 1.126 338 R CA 1.894 57.641 56.100 -0.587 0.000 0.963 338 R CB -1.058 28.804 30.300 -0.730 0.000 0.858 338 R HN 1.466 nan 8.270 nan 0.000 0.435 339 G N 0.332 109.045 108.800 -0.145 0.000 2.525 339 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.248 339 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.248 339 G C 0.267 175.151 174.900 -0.026 0.000 1.238 339 G CA 0.177 45.245 45.100 -0.053 0.000 0.926 339 G HN 0.537 nan 8.290 nan 0.000 0.574 340 N N 0.038 118.745 118.700 0.012 0.000 2.520 340 N HA -0.033 4.706 4.740 -0.001 0.000 0.185 340 N C 0.917 176.440 175.510 0.022 0.000 1.068 340 N CA 1.266 54.317 53.050 0.002 0.000 0.911 340 N CB -0.259 38.225 38.487 -0.005 0.000 0.961 340 N HN 0.683 nan 8.380 nan 0.000 0.446 341 Y N 1.944 122.213 120.300 -0.051 0.000 2.607 341 Y HA -0.028 4.521 4.550 -0.002 0.000 0.348 341 Y C 0.998 176.875 175.900 -0.038 0.000 1.261 341 Y CA 0.202 58.282 58.100 -0.034 0.000 1.480 341 Y CB 0.480 38.928 38.460 -0.020 0.000 1.358 341 Y HN 0.063 nan 8.280 nan 0.000 0.630 342 S N 3.194 118.795 115.700 -0.166 0.000 2.546 342 S HA 0.140 4.609 4.470 -0.001 0.000 0.290 342 S C 0.830 175.503 174.600 0.121 0.000 1.290 342 S CA -0.112 58.068 58.200 -0.034 0.000 1.069 342 S CB 0.390 63.526 63.200 -0.106 0.000 0.846 342 S HN 0.856 nan 8.310 nan 0.000 0.495 343 A N 4.126 126.974 122.820 0.048 0.000 2.167 343 A HA 0.137 4.457 4.320 -0.001 0.000 0.214 343 A C 0.532 178.134 177.584 0.030 0.000 1.151 343 A CA 0.094 52.155 52.037 0.040 0.000 0.735 343 A CB -0.354 18.650 19.000 0.007 0.000 0.802 343 A HN 0.861 nan 8.150 nan 0.000 0.467 344 D N 2.218 122.636 120.400 0.029 0.000 2.531 344 D HA 0.088 4.727 4.640 -0.001 0.000 0.239 344 D C 0.085 176.397 176.300 0.021 0.000 1.144 344 D CA 0.620 54.629 54.000 0.015 0.000 0.869 344 D CB 0.249 41.061 40.800 0.020 0.000 1.160 344 D HN 0.278 nan 8.370 nan 0.000 0.484 345 E N -0.168 120.008 120.200 -0.039 0.000 2.328 345 E HA -0.205 4.144 4.350 -0.001 0.000 0.233 345 E C -0.328 176.238 176.600 -0.058 0.000 1.219 345 E CA 0.575 56.938 56.400 -0.060 0.000 0.717 345 E CB -1.869 27.884 29.700 0.089 0.000 1.210 345 E HN 0.530 nan 8.360 nan 0.000 0.381 346 S N -0.514 115.095 115.700 -0.152 0.000 2.578 346 S HA 0.767 5.236 4.470 -0.001 0.000 0.283 346 S C -0.195 174.273 174.600 -0.221 0.000 1.195 346 S CA -0.730 57.493 58.200 0.038 0.000 1.050 346 S CB 1.273 64.601 63.200 0.213 0.000 1.012 346 S HN 0.147 nan 8.310 nan 0.000 0.511 347 F N 0.354 120.331 119.950 0.045 0.000 2.557 347 F HA 0.577 5.102 4.527 -0.003 0.000 0.316 347 F C 1.235 176.561 175.800 -0.790 0.000 1.141 347 F CA -0.908 56.968 58.000 -0.205 0.000 0.922 347 F CB 1.807 40.658 39.000 -0.248 0.000 1.194 347 F HN 0.795 nan 8.300 nan 0.000 0.443 348 G N 2.982 111.265 108.800 -0.860 0.000 2.484 348 G HA2 0.002 3.961 3.960 -0.001 0.000 0.215 348 G HA3 0.002 3.961 3.960 -0.001 0.000 0.215 348 G C 0.345 174.806 174.900 -0.731 0.000 1.219 348 G CA 0.679 44.974 45.100 -1.342 0.000 0.791 348 G HN 0.464 nan 8.290 nan 0.000 0.550 349 I N -0.388 119.968 120.570 -0.356 0.000 2.466 349 I HA 0.436 4.605 4.170 -0.001 0.000 0.289 349 I C -0.430 175.619 176.117 -0.113 0.000 1.026 349 I CA -0.661 60.463 61.300 -0.293 0.000 1.078 349 I CB 2.571 40.469 38.000 -0.169 0.000 1.249 349 I HN 0.003 nan 8.210 nan 0.000 0.429 350 R N 7.036 127.442 120.500 -0.156 0.000 2.513 350 R HA 0.676 5.015 4.340 -0.001 0.000 0.301 350 R C -1.563 174.795 176.300 0.097 0.000 0.968 350 R CA -0.573 55.468 56.100 -0.098 0.000 0.872 350 R CB 1.527 31.501 30.300 -0.544 0.000 1.177 350 R HN 0.614 nan 8.270 nan 0.000 0.444 351 I N 4.282 124.973 120.570 0.201 0.000 2.390 351 I HA 0.263 4.432 4.170 -0.001 0.000 0.283 351 I C -0.605 175.659 176.117 0.245 0.000 1.016 351 I CA -0.442 61.005 61.300 0.246 0.000 1.151 351 I CB 1.776 39.900 38.000 0.207 0.000 1.293 351 I HN 0.490 nan 8.210 nan 0.000 0.458 352 Q N 8.581 128.470 119.800 0.148 0.000 2.292 352 Q HA 0.493 4.832 4.340 -0.001 0.000 0.270 352 Q C -2.623 173.332 176.000 -0.074 0.000 1.024 352 Q CA -1.817 53.947 55.803 -0.066 0.000 0.768 352 Q CB 3.114 31.735 28.738 -0.195 0.000 1.250 352 Q HN 0.231 nan 8.270 nan 0.000 0.447 353 P HA 0.083 nan 4.420 nan 0.000 0.273 353 P C -1.239 175.974 177.300 -0.144 0.000 1.250 353 P CA -0.184 62.873 63.100 -0.071 0.000 0.793 353 P CB 0.707 32.376 31.700 -0.051 0.000 1.011 354 Q N -0.663 119.041 119.800 -0.161 0.000 2.379 354 Q HA 0.475 4.814 4.340 -0.001 0.000 0.278 354 Q C -1.431 174.304 176.000 -0.441 0.000 1.068 354 Q CA -0.390 55.200 55.803 -0.354 0.000 0.816 354 Q CB 1.403 29.832 28.738 -0.515 0.000 1.387 354 Q HN 0.275 nan 8.270 nan 0.000 0.413 355 T N 3.213 117.472 114.554 -0.492 0.000 2.799 355 T HA 0.558 4.908 4.350 -0.001 0.000 0.286 355 T C -0.999 173.289 174.700 -0.686 0.000 0.973 355 T CA -0.050 61.771 62.100 -0.465 0.000 1.035 355 T CB 0.140 68.838 68.868 -0.285 0.000 0.932 355 T HN 0.365 nan 8.240 nan 0.000 0.469 356 Y N 0.202 120.220 120.300 -0.471 0.000 2.567 356 Y HA 0.548 5.098 4.550 -0.000 0.000 0.333 356 Y C 1.399 177.043 175.900 -0.427 0.000 1.106 356 Y CA -1.268 56.529 58.100 -0.506 0.000 1.157 356 Y CB 1.007 38.880 38.460 -0.979 0.000 1.277 356 Y HN 0.687 nan 8.280 nan 0.000 0.490 357 A N 1.924 124.720 122.820 -0.040 0.000 1.978 357 A HA -0.174 4.145 4.320 -0.001 0.000 0.220 357 A C 1.653 179.260 177.584 0.039 0.000 1.170 357 A CA 1.819 53.860 52.037 0.006 0.000 0.636 357 A CB -0.891 18.157 19.000 0.080 0.000 0.810 357 A HN 0.964 nan 8.150 nan 0.000 0.448 358 W N -0.015 121.342 121.300 0.095 0.000 2.800 358 W HA 0.058 4.718 4.660 -0.000 0.000 0.249 358 W C 1.516 178.073 176.519 0.064 0.000 1.294 358 W CA 1.068 58.444 57.345 0.051 0.000 1.402 358 W CB -1.035 28.429 29.460 0.005 0.000 1.126 358 W HN 0.497 nan 8.180 nan 0.000 0.652 359 S N -0.187 115.288 115.700 -0.375 0.000 2.497 359 S HA 0.161 4.630 4.470 -0.001 0.000 0.221 359 S C 1.408 175.927 174.600 -0.135 0.000 1.037 359 S CA 0.822 58.789 58.200 -0.388 0.000 0.920 359 S CB -0.155 62.515 63.200 -0.885 0.000 0.800 359 S HN 0.173 nan 8.310 nan 0.000 0.505 360 S N 0.424 116.052 115.700 -0.121 0.000 1.480 360 S HA -0.253 4.216 4.470 -0.001 0.000 0.244 360 S C 0.097 174.647 174.600 -0.083 0.000 0.702 360 S CA 1.860 60.021 58.200 -0.066 0.000 1.288 360 S CB -1.431 61.760 63.200 -0.015 0.000 1.411 360 S HN 0.923 nan 8.310 nan 0.000 0.505 361 E N 2.003 122.156 120.200 -0.080 0.000 2.222 361 E HA 0.732 5.082 4.350 -0.001 0.000 0.267 361 E C -0.159 176.375 176.600 -0.110 0.000 0.963 361 E CA 0.097 56.451 56.400 -0.077 0.000 0.837 361 E CB 1.383 31.060 29.700 -0.038 0.000 1.183 361 E HN 0.678 nan 8.360 nan 0.000 0.403 362 A N 2.021 124.778 122.820 -0.105 0.000 2.565 362 A HA 0.357 4.677 4.320 -0.001 0.000 0.237 362 A C 0.067 177.610 177.584 -0.069 0.000 1.053 362 A CA 0.266 52.232 52.037 -0.117 0.000 0.755 362 A CB -0.472 18.469 19.000 -0.097 0.000 0.980 362 A HN 0.736 nan 8.150 nan 0.000 0.506 363 V N 1.280 121.165 119.914 -0.049 0.000 2.547 363 V HA 0.873 4.992 4.120 -0.001 0.000 0.299 363 V C -0.020 176.111 176.094 0.061 0.000 1.040 363 V CA -0.978 61.351 62.300 0.050 0.000 0.913 363 V CB 1.274 33.189 31.823 0.153 0.000 0.992 363 V HN 1.169 nan 8.190 nan 0.000 0.449 364 R N 2.202 122.736 120.500 0.057 0.000 2.919 364 R HA 0.764 5.103 4.340 -0.001 0.000 0.260 364 R C -0.267 176.039 176.300 0.010 0.000 1.067 364 R CA -0.632 55.486 56.100 0.029 0.000 1.003 364 R CB 1.487 31.793 30.300 0.009 0.000 1.192 364 R HN 0.591 nan 8.270 nan 0.000 0.488 365 S N 0.021 115.705 115.700 -0.026 0.000 2.603 365 S HA 0.194 4.663 4.470 -0.001 0.000 0.268 365 S C -0.731 173.795 174.600 -0.124 0.000 1.317 365 S CA -0.561 57.575 58.200 -0.108 0.000 1.012 365 S CB 0.602 63.712 63.200 -0.150 0.000 0.926 365 S HN 0.526 nan 8.310 nan 0.000 0.539 366 E N 0.261 120.343 120.200 -0.197 0.000 2.331 366 E HA 0.565 4.914 4.350 -0.001 0.000 0.275 366 E C -0.862 175.624 176.600 -0.191 0.000 0.895 366 E CA -1.024 55.279 56.400 -0.162 0.000 0.753 366 E CB 1.735 31.348 29.700 -0.145 0.000 1.216 366 E HN 0.751 nan 8.360 nan 0.000 0.434 367 A N 2.703 125.455 122.820 -0.114 0.000 2.546 367 A HA -0.157 4.162 4.320 -0.001 0.000 0.295 367 A C -0.460 177.055 177.584 -0.116 0.000 1.455 367 A CA 0.227 52.215 52.037 -0.081 0.000 0.730 367 A CB -1.588 17.354 19.000 -0.097 0.000 1.111 367 A HN 0.383 nan 8.150 nan 0.000 0.411 368 I N 2.110 122.616 120.570 -0.107 0.000 2.339 368 I HA 0.443 4.612 4.170 -0.001 0.000 0.290 368 I C 0.163 176.273 176.117 -0.011 0.000 0.994 368 I CA -1.083 60.136 61.300 -0.135 0.000 1.191 368 I CB 1.185 39.062 38.000 -0.205 0.000 1.343 368 I HN 0.328 nan 8.210 nan 0.000 0.458 369 I N 7.404 127.991 120.570 0.027 0.000 2.378 369 I HA 0.423 4.592 4.170 -0.001 0.000 0.291 369 I C -0.142 176.040 176.117 0.107 0.000 0.992 369 I CA -0.634 60.715 61.300 0.082 0.000 1.154 369 I CB 1.572 39.619 38.000 0.078 0.000 1.315 369 I HN 0.276 nan 8.210 nan 0.000 0.448 370 L N 6.410 127.700 121.223 0.111 0.000 2.333 370 L HA 0.607 4.946 4.340 -0.001 0.000 0.280 370 L C -0.650 176.285 176.870 0.108 0.000 1.004 370 L CA -0.554 54.358 54.840 0.121 0.000 0.820 370 L CB 1.727 43.861 42.059 0.125 0.000 1.247 370 L HN 0.581 nan 8.230 nan 0.000 0.416 371 D N 0.432 120.887 120.400 0.092 0.000 2.643 371 D HA 0.225 4.864 4.640 -0.001 0.000 0.283 371 D C -0.159 176.172 176.300 0.051 0.000 1.242 371 D CA -0.888 53.158 54.000 0.077 0.000 0.863 371 D CB 1.571 42.413 40.800 0.070 0.000 1.382 371 D HN 0.304 nan 8.370 nan 0.000 0.444 372 S N -0.124 115.604 115.700 0.046 0.000 3.697 372 S HA -0.224 4.245 4.470 -0.001 0.000 0.388 372 S C 0.050 174.654 174.600 0.008 0.000 0.941 372 S CA 1.626 59.845 58.200 0.031 0.000 1.247 372 S CB -1.499 61.721 63.200 0.034 0.000 0.904 372 S HN 1.041 nan 8.310 nan 0.000 0.518 373 E N -0.296 119.910 120.200 0.010 0.000 2.298 373 E HA -0.151 4.198 4.350 -0.001 0.000 0.235 373 E C -0.261 176.253 176.600 -0.143 0.000 1.167 373 E CA 1.352 57.741 56.400 -0.018 0.000 0.708 373 E CB -1.903 27.806 29.700 0.015 0.000 1.236 373 E HN 0.632 nan 8.360 nan 0.000 0.386 374 T N 1.430 115.924 114.554 -0.100 0.000 2.761 374 T HA 0.414 4.763 4.350 -0.001 0.000 0.296 374 T C 0.525 175.163 174.700 -0.104 0.000 0.934 374 T CA -0.065 61.925 62.100 -0.183 0.000 1.091 374 T CB 0.359 69.192 68.868 -0.059 0.000 0.896 374 T HN 0.367 nan 8.240 nan 0.000 0.515 375 M N 3.783 123.258 119.600 -0.209 0.000 2.336 375 M HA 0.527 5.006 4.480 -0.001 0.000 0.342 375 M C -1.456 174.957 176.300 0.188 0.000 1.128 375 M CA -0.572 54.748 55.300 0.033 0.000 1.016 375 M CB 0.703 33.361 32.600 0.097 0.000 1.665 375 M HN 0.548 nan 8.290 nan 0.000 0.445 376 C N 5.923 125.409 119.300 0.310 0.000 2.316 376 C HA 0.626 5.085 4.460 -0.001 0.000 0.324 376 C C -0.366 174.923 174.990 0.498 0.000 1.226 376 C CA -0.987 58.315 59.018 0.474 0.000 1.450 376 C CB 0.038 27.992 27.740 0.358 0.000 2.123 376 C HN 0.905 nan 8.230 nan 0.000 0.454 377 I N 2.891 123.752 120.570 0.485 0.000 2.436 377 I HA 0.679 4.848 4.170 -0.001 0.000 0.289 377 I C 0.827 176.980 176.117 0.059 0.000 1.010 377 I CA 1.000 62.480 61.300 0.300 0.000 1.098 377 I CB 1.212 39.351 38.000 0.232 0.000 1.266 377 I HN 0.906 nan 8.210 nan 0.000 0.434 378 G N 5.258 114.121 108.800 0.106 0.000 2.195 378 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.246 378 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.246 378 G C 0.080 174.899 174.900 -0.134 0.000 0.984 378 G CA -0.189 44.874 45.100 -0.061 0.000 0.633 378 G HN 0.484 nan 8.290 nan 0.000 0.525 379 F N 1.090 121.107 119.950 0.112 0.000 2.459 379 F HA 0.454 4.979 4.527 -0.002 0.000 0.346 379 F C 1.745 177.564 175.800 0.033 0.000 1.128 379 F CA 0.411 58.443 58.000 0.054 0.000 1.268 379 F CB 0.922 39.953 39.000 0.053 0.000 1.161 379 F HN 0.042 nan 8.300 nan 0.000 0.583 380 K N 1.183 121.657 120.400 0.122 0.000 2.026 380 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 380 K C -0.175 176.444 176.600 0.032 0.000 1.048 380 K CA 1.348 57.652 56.287 0.030 0.000 0.929 380 K CB 0.035 32.479 32.500 -0.093 0.000 0.713 380 K HN 0.565 nan 8.250 nan 0.000 0.439 381 N N -0.177 118.487 118.700 -0.059 0.000 2.483 381 N HA 0.159 4.898 4.740 -0.001 0.000 0.267 381 N C -0.290 175.283 175.510 0.106 0.000 0.998 381 N CA 0.055 53.103 53.050 -0.005 0.000 0.918 381 N CB 2.008 40.400 38.487 -0.158 0.000 1.215 381 N HN 0.155 nan 8.380 nan 0.000 0.500 382 A N 2.280 125.194 122.820 0.156 0.000 1.832 382 A HA 0.070 4.390 4.320 -0.001 0.000 0.214 382 A C 0.657 178.289 177.584 0.080 0.000 1.204 382 A CA 1.181 53.316 52.037 0.164 0.000 0.606 382 A CB 0.125 19.249 19.000 0.206 0.000 0.849 382 A HN 0.396 nan 8.150 nan 0.000 0.445 383 V N -0.659 119.292 119.914 0.061 0.000 2.409 383 V HA 0.373 4.492 4.120 -0.001 0.000 0.290 383 V C -1.420 174.702 176.094 0.046 0.000 1.017 383 V CA -0.446 61.871 62.300 0.029 0.000 0.841 383 V CB 1.048 32.842 31.823 -0.049 0.000 1.003 383 V HN 0.393 nan 8.190 nan 0.000 0.426 384 Y N 4.619 124.932 120.300 0.021 0.000 2.334 384 Y HA 0.664 5.214 4.550 -0.000 0.000 0.336 384 Y C -0.354 175.507 175.900 -0.065 0.000 0.960 384 Y CA -0.710 57.390 58.100 0.001 0.000 1.164 384 Y CB 1.819 40.399 38.460 0.200 0.000 1.155 384 Y HN 0.418 nan 8.280 nan 0.000 0.478 385 V N 6.869 126.637 119.914 -0.243 0.000 2.311 385 V HA 0.159 4.278 4.120 -0.001 0.000 0.275 385 V C 0.791 176.774 176.094 -0.185 0.000 1.022 385 V CA -0.435 61.792 62.300 -0.122 0.000 0.830 385 V CB 0.790 32.510 31.823 -0.171 0.000 1.012 385 V HN 0.922 nan 8.190 nan 0.000 0.452 386 H N 2.029 121.125 119.070 0.043 0.000 2.363 386 H HA 0.111 4.665 4.556 -0.002 0.000 0.301 386 H C 0.183 175.488 175.328 -0.039 0.000 1.074 386 H CA 1.175 57.248 56.048 0.042 0.000 1.354 386 H CB 0.697 30.498 29.762 0.065 0.000 1.397 386 H HN 0.604 nan 8.280 nan 0.000 0.516 387 D N -1.183 119.275 120.400 0.096 0.000 2.706 387 D HA 0.242 4.881 4.640 -0.001 0.000 0.227 387 D C -1.530 174.775 176.300 0.008 0.000 1.233 387 D CA -0.240 53.770 54.000 0.016 0.000 0.768 387 D CB 1.907 42.719 40.800 0.021 0.000 1.490 387 D HN 0.166 nan 8.370 nan 0.000 0.458 388 C N 2.279 121.565 119.300 -0.023 0.000 3.289 388 C HA 0.673 5.132 4.460 -0.001 0.000 0.354 388 C C -1.887 173.083 174.990 -0.034 0.000 1.201 388 C CA -0.706 58.297 59.018 -0.025 0.000 1.199 388 C CB 0.857 28.588 27.740 -0.015 0.000 1.511 388 C HN 0.634 nan 8.230 nan 0.000 0.506 389 L N 3.726 124.926 121.223 -0.038 0.000 2.329 389 L HA 0.683 5.023 4.340 -0.001 0.000 0.279 389 L C -0.196 176.651 176.870 -0.038 0.000 1.014 389 L CA 0.934 55.753 54.840 -0.035 0.000 0.814 389 L CB 1.401 43.443 42.059 -0.029 0.000 1.257 389 L HN 0.931 nan 8.230 nan 0.000 0.424 390 D N 3.101 123.480 120.400 -0.034 0.000 2.956 390 D HA -0.229 4.410 4.640 -0.001 0.000 0.240 390 D C -1.592 174.659 176.300 -0.082 0.000 1.141 390 D CA 0.888 54.874 54.000 -0.022 0.000 0.820 390 D CB -0.644 40.183 40.800 0.045 0.000 0.988 390 D HN 0.471 nan 8.370 nan 0.000 0.417 391 L N 4.080 125.174 121.223 -0.215 0.000 2.305 391 L HA 0.595 4.934 4.340 -0.001 0.000 0.284 391 L C -1.133 175.428 176.870 -0.515 0.000 1.013 391 L CA -0.497 54.250 54.840 -0.155 0.000 0.819 391 L CB 1.481 43.601 42.059 0.103 0.000 1.227 391 L HN 0.273 nan 8.230 nan 0.000 0.417 392 H N 6.579 125.630 119.070 -0.033 0.000 2.689 392 H HA 0.551 5.106 4.556 -0.001 0.000 0.346 392 H C -1.091 174.207 175.328 -0.049 0.000 1.037 392 H CA -0.529 55.461 56.048 -0.096 0.000 1.234 392 H CB 1.953 31.689 29.762 -0.043 0.000 1.572 392 H HN 0.604 nan 8.280 nan 0.000 0.524 393 M N 2.899 122.518 119.600 0.032 0.000 2.263 393 M HA 0.298 4.777 4.480 -0.001 0.000 0.295 393 M C -0.668 175.757 176.300 0.207 0.000 1.028 393 M CA -0.528 54.843 55.300 0.118 0.000 0.921 393 M CB 3.043 35.693 32.600 0.083 0.000 1.601 393 M HN 0.620 nan 8.290 nan 0.000 0.440 394 E N 1.561 121.869 120.200 0.179 0.000 2.390 394 E HA 0.485 4.834 4.350 -0.001 0.000 0.277 394 E C -1.238 175.445 176.600 0.139 0.000 0.939 394 E CA -0.913 55.574 56.400 0.146 0.000 0.769 394 E CB 1.526 31.277 29.700 0.084 0.000 1.251 394 E HN 0.646 nan 8.360 nan 0.000 0.450 395 Q N 0.727 120.598 119.800 0.119 0.000 2.468 395 Q HA -0.175 4.164 4.340 -0.001 0.000 0.289 395 Q C -0.723 175.359 176.000 0.137 0.000 1.299 395 Q CA 0.596 56.463 55.803 0.106 0.000 0.838 395 Q CB -1.610 27.170 28.738 0.070 0.000 1.195 395 Q HN 0.522 nan 8.270 nan 0.000 0.456 396 L N 0.227 121.580 121.223 0.217 0.000 2.357 396 L HA 0.463 4.802 4.340 -0.001 0.000 0.273 396 L C 0.397 177.435 176.870 0.280 0.000 1.080 396 L CA -0.601 54.387 54.840 0.246 0.000 0.803 396 L CB 0.978 43.239 42.059 0.337 0.000 1.174 396 L HN 0.041 nan 8.230 nan 0.000 0.443 397 D N 3.790 124.340 120.400 0.249 0.000 2.438 397 D HA 0.319 4.958 4.640 -0.001 0.000 0.257 397 D C -0.866 175.653 176.300 0.365 0.000 1.148 397 D CA -0.282 53.906 54.000 0.314 0.000 0.902 397 D CB 0.628 41.528 40.800 0.166 0.000 1.062 397 D HN 0.275 nan 8.370 nan 0.000 0.518 398 L N 2.920 124.408 121.223 0.440 0.000 2.272 398 L HA 0.459 4.798 4.340 -0.001 0.000 0.284 398 L C -0.039 177.063 176.870 0.386 0.000 1.045 398 L CA -0.661 54.402 54.840 0.371 0.000 0.842 398 L CB 1.004 43.248 42.059 0.309 0.000 1.224 398 L HN 0.140 nan 8.230 nan 0.000 0.430 399 D N 1.245 121.880 120.400 0.393 0.000 2.527 399 D HA 0.358 4.997 4.640 -0.001 0.000 0.233 399 D C -0.461 176.051 176.300 0.352 0.000 1.063 399 D CA -0.323 53.910 54.000 0.388 0.000 0.880 399 D CB 1.174 42.262 40.800 0.481 0.000 1.457 399 D HN 0.285 nan 8.370 nan 0.000 0.475 400 Y N -0.439 119.939 120.300 0.130 0.000 3.305 400 Y HA -0.297 4.252 4.550 -0.002 0.000 0.212 400 Y C 0.204 176.131 175.900 0.045 0.000 1.248 400 Y CA -0.106 58.023 58.100 0.049 0.000 1.359 400 Y CB -1.840 36.645 38.460 0.042 0.000 1.407 400 Y HN 0.269 nan 8.280 nan 0.000 0.572 401 C N 0.252 119.612 119.300 0.101 0.000 2.637 401 C HA 0.400 4.859 4.460 -0.001 0.000 0.418 401 C C 2.105 177.181 174.990 0.142 0.000 1.319 401 C CA 0.252 59.385 59.018 0.191 0.000 1.949 401 C CB 0.650 28.602 27.740 0.353 0.000 2.639 401 C HN 0.864 nan 8.230 nan 0.000 0.594 402 G N 1.842 110.757 108.800 0.192 0.000 2.499 402 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.213 402 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.213 402 G C 1.525 176.582 174.900 0.262 0.000 1.230 402 G CA 0.959 46.150 45.100 0.151 0.000 0.813 402 G HN 0.661 nan 8.290 nan 0.000 0.542 403 S N -1.164 114.682 115.700 0.242 0.000 2.599 403 S HA 0.225 4.694 4.470 -0.001 0.000 0.236 403 S C 0.659 175.238 174.600 -0.035 0.000 1.077 403 S CA 0.740 59.042 58.200 0.169 0.000 0.906 403 S CB 0.605 63.829 63.200 0.040 0.000 0.804 403 S HN 0.729 nan 8.310 nan 0.000 0.497 404 T N -1.423 113.120 114.554 -0.019 0.000 2.900 404 T HA 0.696 5.046 4.350 -0.001 0.000 0.303 404 T C 0.779 175.474 174.700 -0.008 0.000 1.142 404 T CA -0.270 61.680 62.100 -0.250 0.000 1.007 404 T CB 1.635 70.438 68.868 -0.108 0.000 1.156 404 T HN 0.030 nan 8.240 nan 0.000 0.490 405 G N 0.608 109.354 108.800 -0.091 0.000 2.655 405 G HA2 0.421 4.380 3.960 -0.001 0.000 0.217 405 G HA3 0.421 4.380 3.960 -0.001 0.000 0.217 405 G C -0.290 174.600 174.900 -0.018 0.000 1.279 405 G CA 0.083 45.241 45.100 0.097 0.000 0.870 405 G HN 0.821 nan 8.290 nan 0.000 0.560 406 V N 0.846 120.686 119.914 -0.123 0.000 2.444 406 V HA 0.525 4.645 4.120 -0.001 0.000 0.294 406 V C -0.744 175.154 176.094 -0.327 0.000 1.022 406 V CA -0.672 61.478 62.300 -0.251 0.000 0.850 406 V CB 1.851 33.430 31.823 -0.406 0.000 0.992 406 V HN 0.112 nan 8.190 nan 0.000 0.426 407 V N 5.980 125.640 119.914 -0.423 0.000 2.417 407 V HA 0.492 4.611 4.120 -0.001 0.000 0.291 407 V C -0.318 175.341 176.094 -0.726 0.000 1.024 407 V CA -0.487 61.441 62.300 -0.619 0.000 0.861 407 V CB 1.812 33.066 31.823 -0.948 0.000 0.985 407 V HN 0.607 nan 8.190 nan 0.000 0.436 408 I N 4.332 124.484 120.570 -0.697 0.000 2.371 408 I HA 0.368 4.537 4.170 -0.001 0.000 0.282 408 I C 1.227 177.038 176.117 -0.511 0.000 1.031 408 I CA -0.044 60.898 61.300 -0.598 0.000 1.180 408 I CB 1.002 38.619 38.000 -0.638 0.000 1.336 408 I HN 0.718 nan 8.210 nan 0.000 0.467 409 E N 3.731 123.653 120.200 -0.464 0.000 2.072 409 E HA -0.117 4.232 4.350 -0.001 0.000 0.190 409 E C 0.344 176.809 176.600 -0.224 0.000 0.982 409 E CA 0.961 57.159 56.400 -0.337 0.000 0.803 409 E CB 0.275 29.839 29.700 -0.227 0.000 0.755 409 E HN 0.608 nan 8.360 nan 0.000 0.453 410 N N -0.909 117.673 118.700 -0.197 0.000 2.516 410 N HA 0.228 4.967 4.740 -0.001 0.000 0.268 410 N C -2.162 173.255 175.510 -0.156 0.000 1.096 410 N CA -0.374 52.589 53.050 -0.146 0.000 0.954 410 N CB 2.199 40.633 38.487 -0.088 0.000 1.676 410 N HN -0.077 nan 8.380 nan 0.000 0.490 411 V N 2.311 122.132 119.914 -0.156 0.000 3.012 411 V HA 0.710 4.829 4.120 -0.001 0.000 0.307 411 V C -1.427 174.610 176.094 -0.095 0.000 1.166 411 V CA -0.456 61.760 62.300 -0.141 0.000 0.974 411 V CB 2.184 33.860 31.823 -0.245 0.000 1.040 411 V HN 0.938 nan 8.190 nan 0.000 0.428 412 N N 2.329 120.989 118.700 -0.066 0.000 2.571 412 N HA 0.762 5.501 4.740 -0.001 0.000 0.273 412 N C 0.245 175.720 175.510 -0.059 0.000 1.340 412 N CA -0.088 52.930 53.050 -0.054 0.000 0.789 412 N CB 1.969 40.436 38.487 -0.033 0.000 1.514 412 N HN 1.347 nan 8.380 nan 0.000 0.499 413 G N -0.255 108.505 108.800 -0.067 0.000 2.176 413 G HA2 0.200 4.159 3.960 -0.001 0.000 0.252 413 G HA3 0.200 4.159 3.960 -0.001 0.000 0.252 413 G C 0.381 175.236 174.900 -0.075 0.000 1.024 413 G CA 0.466 45.535 45.100 -0.050 0.000 0.755 413 G HN 1.358 nan 8.290 nan 0.000 0.507 414 G N -1.734 106.925 108.800 -0.235 0.000 3.209 414 G HA2 0.404 4.363 3.960 -0.001 0.000 0.686 414 G HA3 0.404 4.363 3.960 -0.001 0.000 0.686 414 G C -0.665 174.138 174.900 -0.163 0.000 1.065 414 G CA -0.052 44.845 45.100 -0.339 0.000 0.812 414 G HN 1.888 nan 8.290 nan 0.000 0.573 415 F N 2.757 122.547 119.950 -0.267 0.000 2.596 415 F HA 0.813 5.339 4.527 -0.001 0.000 0.311 415 F C -0.105 175.748 175.800 0.088 0.000 1.116 415 F CA -0.004 57.864 58.000 -0.220 0.000 0.957 415 F CB 2.330 41.270 39.000 -0.099 0.000 1.250 415 F HN 1.348 nan 8.300 nan 0.000 0.444 416 S N 5.309 120.569 115.700 -0.733 0.000 2.540 416 S HA 0.771 5.240 4.470 -0.001 0.000 0.275 416 S C -1.911 172.348 174.600 -0.569 0.000 1.123 416 S CA -0.606 57.389 58.200 -0.342 0.000 0.907 416 S CB 1.986 65.296 63.200 0.183 0.000 1.081 416 S HN 0.807 nan 8.310 nan 0.000 0.476 417 F N 3.057 122.766 119.950 -0.402 0.000 2.553 417 F HA 0.741 5.268 4.527 -0.001 0.000 0.335 417 F C -0.704 175.090 175.800 -0.010 0.000 1.148 417 F CA -0.693 57.199 58.000 -0.180 0.000 0.963 417 F CB 1.554 40.548 39.000 -0.009 0.000 1.217 417 F HN 0.976 nan 8.300 nan 0.000 0.441 418 S N 4.109 119.772 115.700 -0.060 0.000 2.564 418 S HA 0.498 4.967 4.470 -0.001 0.000 0.274 418 S C -0.918 173.609 174.600 -0.121 0.000 1.124 418 S CA -0.957 57.163 58.200 -0.132 0.000 0.869 418 S CB 1.762 64.950 63.200 -0.020 0.000 1.105 418 S HN 0.602 nan 8.310 nan 0.000 0.472 419 N N 0.383 119.019 118.700 -0.107 0.000 2.696 419 N HA -0.132 4.607 4.740 -0.001 0.000 0.256 419 N C -0.846 174.670 175.510 0.010 0.000 1.031 419 N CA 1.146 54.179 53.050 -0.028 0.000 0.730 419 N CB -1.613 36.878 38.487 0.006 0.000 0.894 419 N HN 0.676 nan 8.380 nan 0.000 0.544 420 S N -0.565 115.117 115.700 -0.029 0.000 2.661 420 S HA 0.628 5.097 4.470 -0.001 0.000 0.285 420 S C -1.056 173.667 174.600 0.205 0.000 1.138 420 S CA -0.888 57.367 58.200 0.090 0.000 0.855 420 S CB 2.384 65.629 63.200 0.075 0.000 1.136 420 S HN 0.390 nan 8.310 nan 0.000 0.484 421 W N 2.961 124.327 121.300 0.110 0.000 2.532 421 W HA 0.655 5.314 4.660 -0.002 0.000 0.321 421 W C -2.340 174.297 176.519 0.197 0.000 1.037 421 W CA -0.706 56.720 57.345 0.134 0.000 1.220 421 W CB 0.486 30.000 29.460 0.091 0.000 1.361 421 W HN 0.503 nan 8.180 nan 0.000 0.468 422 I N 5.754 126.203 120.570 -0.201 0.000 2.406 422 I HA 0.559 4.728 4.170 -0.001 0.000 0.290 422 I C -0.195 175.594 176.117 -0.547 0.000 0.999 422 I CA -0.647 60.570 61.300 -0.138 0.000 1.124 422 I CB 1.731 39.802 38.000 0.119 0.000 1.289 422 I HN 0.483 nan 8.210 nan 0.000 0.441 423 A N 4.953 127.549 122.820 -0.373 0.000 2.381 423 A HA 0.832 5.151 4.320 -0.001 0.000 0.299 423 A C -0.330 176.998 177.584 -0.427 0.000 1.049 423 A CA -0.597 51.182 52.037 -0.429 0.000 0.715 423 A CB 1.390 20.185 19.000 -0.343 0.000 1.222 423 A HN 0.791 nan 8.150 nan 0.000 0.428 424 A N 2.019 124.343 122.820 -0.827 0.000 2.498 424 A HA 0.412 4.732 4.320 -0.001 0.000 0.239 424 A C 0.329 177.607 177.584 -0.510 0.000 1.068 424 A CA 0.020 51.423 52.037 -1.057 0.000 0.766 424 A CB -0.013 18.090 19.000 -1.495 0.000 1.003 424 A HN 0.835 nan 8.150 nan 0.000 0.497 425 D N 2.320 122.536 120.400 -0.306 0.000 2.412 425 D HA 0.209 4.848 4.640 -0.001 0.000 0.257 425 D C 1.191 177.408 176.300 -0.139 0.000 1.217 425 D CA 0.801 54.726 54.000 -0.125 0.000 0.897 425 D CB 0.917 41.760 40.800 0.072 0.000 1.132 425 D HN 0.513 nan 8.370 nan 0.000 0.493 426 A N 4.166 126.912 122.820 -0.124 0.000 2.172 426 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 426 A C 1.418 178.978 177.584 -0.040 0.000 1.154 426 A CA 0.714 52.693 52.037 -0.097 0.000 0.701 426 A CB 0.137 19.090 19.000 -0.078 0.000 0.789 426 A HN 0.521 nan 8.150 nan 0.000 0.465 427 D N -0.043 120.358 120.400 0.001 0.000 2.339 427 D HA 0.145 4.785 4.640 -0.001 0.000 0.217 427 D C 1.034 177.335 176.300 0.002 0.000 1.050 427 D CA 0.513 54.519 54.000 0.010 0.000 0.856 427 D CB 0.015 40.834 40.800 0.033 0.000 0.922 427 D HN 0.376 nan 8.370 nan 0.000 0.518 428 G N 0.135 108.929 108.800 -0.010 0.000 2.569 428 G HA2 0.282 4.242 3.960 -0.001 0.000 0.249 428 G HA3 0.282 4.242 3.960 -0.001 0.000 0.249 428 G C 0.936 175.833 174.900 -0.005 0.000 1.216 428 G CA -0.074 45.025 45.100 -0.002 0.000 0.845 428 G HN 0.126 nan 8.290 nan 0.000 0.568 429 T N -2.189 112.367 114.554 0.003 0.000 3.043 429 T HA 0.286 4.635 4.350 -0.001 0.000 0.272 429 T C 0.247 174.949 174.700 0.003 0.000 0.990 429 T CA -0.236 61.863 62.100 -0.002 0.000 0.897 429 T CB 0.472 69.337 68.868 -0.004 0.000 1.111 429 T HN 0.375 nan 8.240 nan 0.000 0.529 430 E N 1.811 122.022 120.200 0.018 0.000 2.227 430 E HA 0.276 4.625 4.350 -0.001 0.000 0.268 430 E C -0.373 176.249 176.600 0.035 0.000 0.990 430 E CA -0.675 55.738 56.400 0.021 0.000 0.856 430 E CB 1.330 31.047 29.700 0.029 0.000 1.159 430 E HN 0.454 nan 8.360 nan 0.000 0.401 431 Q N 1.346 121.153 119.800 0.012 0.000 2.283 431 Q HA -0.012 4.327 4.340 -0.001 0.000 0.301 431 Q C -1.212 174.821 176.000 0.054 0.000 1.063 431 Q CA 0.292 56.097 55.803 0.003 0.000 0.952 431 Q CB 0.195 28.907 28.738 -0.044 0.000 1.166 431 Q HN 0.344 nan 8.270 nan 0.000 0.381 432 F N 3.215 123.117 119.950 -0.080 0.000 2.444 432 F HA 0.390 4.916 4.527 -0.002 0.000 0.342 432 F C -0.880 174.874 175.800 -0.077 0.000 1.121 432 F CA -0.357 57.601 58.000 -0.069 0.000 0.997 432 F CB 1.782 40.743 39.000 -0.066 0.000 1.130 432 F HN 0.382 nan 8.300 nan 0.000 0.454 433 T N 5.366 119.359 114.554 -0.936 0.000 2.791 433 T HA 0.342 4.691 4.350 -0.001 0.000 0.288 433 T C 0.982 175.117 174.700 -0.942 0.000 0.999 433 T CA -0.210 61.477 62.100 -0.688 0.000 0.952 433 T CB 1.468 70.059 68.868 -0.461 0.000 0.938 433 T HN 0.823 nan 8.240 nan 0.000 0.444 434 G N 2.935 111.430 108.800 -0.509 0.000 2.453 434 G HA2 0.075 4.034 3.960 -0.001 0.000 0.215 434 G HA3 0.075 4.034 3.960 -0.001 0.000 0.215 434 G C 0.319 175.142 174.900 -0.127 0.000 1.201 434 G CA 0.597 45.574 45.100 -0.205 0.000 0.784 434 G HN 0.685 nan 8.290 nan 0.000 0.545 435 I N -0.972 119.550 120.570 -0.080 0.000 2.478 435 I HA 0.279 4.448 4.170 -0.001 0.000 0.287 435 I C -1.697 174.343 176.117 -0.128 0.000 1.042 435 I CA -0.985 60.241 61.300 -0.123 0.000 1.067 435 I CB 2.552 40.537 38.000 -0.025 0.000 1.233 435 I HN -0.005 nan 8.210 nan 0.000 0.431 436 Y N 7.376 127.431 120.300 -0.410 0.000 2.402 436 Y HA 0.483 5.032 4.550 -0.002 0.000 0.332 436 Y C -1.287 174.338 175.900 -0.459 0.000 0.960 436 Y CA -1.920 55.988 58.100 -0.320 0.000 1.228 436 Y CB 0.757 39.057 38.460 -0.267 0.000 1.120 436 Y HN 0.308 nan 8.280 nan 0.000 0.491 437 F N 6.087 126.054 119.950 0.027 0.000 2.377 437 F HA 0.465 4.991 4.527 -0.001 0.000 0.360 437 F C 0.760 176.397 175.800 -0.272 0.000 1.147 437 F CA -0.397 57.494 58.000 -0.182 0.000 1.170 437 F CB 0.386 39.320 39.000 -0.111 0.000 1.339 437 F HN 0.291 nan 8.300 nan 0.000 0.552 438 R N 0.795 121.057 120.500 -0.396 0.000 2.637 438 R HA 0.267 4.606 4.340 -0.001 0.000 0.269 438 R C 0.154 176.350 176.300 -0.173 0.000 1.089 438 R CA -0.644 55.202 56.100 -0.423 0.000 1.177 438 R CB 0.405 30.352 30.300 -0.588 0.000 1.091 438 R HN 0.362 nan 8.270 nan 0.000 0.540 439 T N 4.769 119.254 114.554 -0.116 0.000 2.778 439 T HA 0.039 4.388 4.350 -0.001 0.000 0.282 439 T C -1.804 172.838 174.700 -0.096 0.000 0.983 439 T CA -0.636 61.415 62.100 -0.081 0.000 1.193 439 T CB 0.036 68.873 68.868 -0.052 0.000 0.938 439 T HN 0.397 nan 8.240 nan 0.000 0.523 440 P HA 0.204 nan 4.420 nan 0.000 0.274 440 P C 0.817 178.078 177.300 -0.064 0.000 1.256 440 P CA -0.438 62.609 63.100 -0.087 0.000 0.795 440 P CB 0.531 32.179 31.700 -0.086 0.000 1.038 441 T N -4.128 110.393 114.554 -0.055 0.000 3.086 441 T HA 0.205 4.554 4.350 -0.001 0.000 0.250 441 T C 0.678 175.360 174.700 -0.030 0.000 1.074 441 T CA -0.071 62.006 62.100 -0.038 0.000 0.988 441 T CB -0.534 68.315 68.868 -0.032 0.000 0.988 441 T HN 0.570 nan 8.240 nan 0.000 0.530 442 S N 0.015 115.696 115.700 -0.033 0.000 2.651 442 S HA 0.586 5.055 4.470 -0.001 0.000 0.279 442 S C -0.533 174.059 174.600 -0.014 0.000 1.148 442 S CA -0.848 57.340 58.200 -0.020 0.000 0.837 442 S CB 1.235 64.423 63.200 -0.020 0.000 1.138 442 S HN 0.099 nan 8.310 nan 0.000 0.478 443 T N 2.762 117.318 114.554 0.004 0.000 2.930 443 T HA 0.299 4.649 4.350 -0.001 0.000 0.306 443 T C -0.238 174.490 174.700 0.046 0.000 1.045 443 T CA -0.144 61.974 62.100 0.029 0.000 1.134 443 T CB 0.230 69.122 68.868 0.040 0.000 0.961 443 T HN 0.473 nan 8.240 nan 0.000 0.545 444 Q N 1.159 121.022 119.800 0.105 0.000 2.241 444 Q HA 0.694 5.033 4.340 -0.001 0.000 0.262 444 Q C 0.108 176.251 176.000 0.238 0.000 1.014 444 Q CA -0.627 55.259 55.803 0.138 0.000 0.885 444 Q CB 2.183 30.988 28.738 0.112 0.000 1.311 444 Q HN 0.883 nan 8.270 nan 0.000 0.461 445 S N -1.311 114.466 115.700 0.129 0.000 3.144 445 S HA 0.386 4.855 4.470 -0.001 0.000 0.325 445 S C -0.357 174.235 174.600 -0.013 0.000 1.161 445 S CA -0.844 57.342 58.200 -0.024 0.000 0.920 445 S CB 0.572 63.707 63.200 -0.107 0.000 1.340 445 S HN 0.703 nan 8.310 nan 0.000 0.681 446 H N 0.770 119.848 119.070 0.013 0.000 2.928 446 H HA 0.454 5.009 4.556 -0.001 0.000 0.338 446 H C -1.030 174.368 175.328 0.115 0.000 1.047 446 H CA 0.090 56.205 56.048 0.113 0.000 1.435 446 H CB 0.130 30.060 29.762 0.279 0.000 1.428 446 H HN 0.518 nan 8.280 nan 0.000 0.590 447 K N 5.027 125.497 120.400 0.117 0.000 2.616 447 K HA 0.372 4.692 4.320 -0.001 0.000 0.241 447 K C -0.581 176.177 176.600 0.262 0.000 0.961 447 K CA -0.353 56.082 56.287 0.247 0.000 0.942 447 K CB 1.437 33.901 32.500 -0.060 0.000 1.153 447 K HN 0.539 nan 8.250 nan 0.000 0.452 448 I N 3.051 123.878 120.570 0.429 0.000 2.353 448 I HA 0.289 4.458 4.170 -0.001 0.000 0.293 448 I C -0.315 175.981 176.117 0.298 0.000 0.992 448 I CA -1.139 60.357 61.300 0.327 0.000 1.268 448 I CB 1.548 39.715 38.000 0.278 0.000 1.387 448 I HN 0.131 nan 8.210 nan 0.000 0.478 449 V N 5.086 125.147 119.914 0.246 0.000 2.443 449 V HA 0.391 4.510 4.120 -0.001 0.000 0.293 449 V C -0.262 175.877 176.094 0.075 0.000 1.021 449 V CA -0.336 62.086 62.300 0.203 0.000 0.848 449 V CB 1.548 33.553 31.823 0.302 0.000 0.998 449 V HN 0.782 nan 8.190 nan 0.000 0.424 450 S N 3.458 119.152 115.700 -0.010 0.000 2.619 450 S HA 0.662 5.131 4.470 -0.001 0.000 0.280 450 S C 0.416 174.976 174.600 -0.066 0.000 1.150 450 S CA 0.404 58.596 58.200 -0.014 0.000 0.978 450 S CB 1.341 64.548 63.200 0.012 0.000 1.041 450 S HN 2.093 nan 8.310 nan 0.000 0.485 451 G N 2.640 111.418 108.800 -0.037 0.000 2.314 451 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.292 451 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.292 451 G C -0.303 174.559 174.900 -0.064 0.000 1.059 451 G CA 0.276 45.359 45.100 -0.028 0.000 0.982 451 G HN 1.113 nan 8.290 nan 0.000 0.505 452 V N 1.586 121.442 119.914 -0.097 0.000 2.448 452 V HA 0.457 4.576 4.120 -0.001 0.000 0.295 452 V C 0.280 176.358 176.094 -0.028 0.000 1.025 452 V CA -1.132 61.085 62.300 -0.140 0.000 0.859 452 V CB 1.896 33.510 31.823 -0.347 0.000 0.988 452 V HN 0.503 nan 8.190 nan 0.000 0.431 453 H N 6.079 125.103 119.070 -0.075 0.000 2.556 453 H HA 0.517 5.072 4.556 -0.002 0.000 0.310 453 H C -1.081 174.100 175.328 -0.245 0.000 1.057 453 H CA -0.493 55.489 56.048 -0.109 0.000 1.264 453 H CB 1.206 30.958 29.762 -0.016 0.000 1.404 453 H HN 0.543 nan 8.280 nan 0.000 0.462 454 I N 5.258 125.585 120.570 -0.404 0.000 2.390 454 I HA 0.104 4.273 4.170 -0.001 0.000 0.283 454 I C -0.402 175.514 176.117 -0.335 0.000 1.016 454 I CA -0.777 60.358 61.300 -0.274 0.000 1.151 454 I CB 0.931 38.870 38.000 -0.102 0.000 1.293 454 I HN 0.412 nan 8.210 nan 0.000 0.458 455 N N 3.902 122.384 118.700 -0.363 0.000 2.434 455 N HA 0.270 5.009 4.740 -0.001 0.000 0.272 455 N C 0.859 176.219 175.510 -0.250 0.000 1.040 455 N CA -0.167 52.705 53.050 -0.296 0.000 0.956 455 N CB 1.712 39.995 38.487 -0.340 0.000 1.108 455 N HN 0.621 nan 8.380 nan 0.000 0.481 456 T N -2.329 112.129 114.554 -0.160 0.000 3.040 456 T HA 0.343 4.692 4.350 -0.001 0.000 0.266 456 T C 0.649 175.254 174.700 -0.157 0.000 1.005 456 T CA -0.479 61.567 62.100 -0.090 0.000 0.906 456 T CB 0.151 69.092 68.868 0.122 0.000 1.082 456 T HN 0.407 nan 8.240 nan 0.000 0.531 457 A N 2.966 125.686 122.820 -0.168 0.000 2.524 457 A HA 0.567 4.886 4.320 -0.001 0.000 0.250 457 A C 0.491 177.983 177.584 -0.155 0.000 1.078 457 A CA -0.289 51.670 52.037 -0.129 0.000 0.761 457 A CB -0.264 18.674 19.000 -0.103 0.000 1.012 457 A HN 0.801 nan 8.150 nan 0.000 0.500 458 N N 1.248 119.884 118.700 -0.107 0.000 3.522 458 N HA 0.242 4.981 4.740 -0.001 0.000 0.328 458 N C -0.675 174.803 175.510 -0.054 0.000 1.623 458 N CA -0.698 52.298 53.050 -0.089 0.000 0.812 458 N CB 0.364 38.790 38.487 -0.101 0.000 2.008 458 N HN 0.281 nan 8.380 nan 0.000 0.601 459 K N -0.762 119.615 120.400 -0.039 0.000 2.493 459 K HA 0.205 4.524 4.320 -0.001 0.000 0.207 459 K C -0.207 176.377 176.600 -0.026 0.000 1.033 459 K CA -0.311 55.958 56.287 -0.029 0.000 1.161 459 K CB -0.437 32.051 32.500 -0.020 0.000 0.873 459 K HN 0.405 nan 8.250 nan 0.000 0.491 460 N N 1.927 120.610 118.700 -0.028 0.000 2.427 460 N HA -0.063 4.677 4.740 -0.001 0.000 0.269 460 N C 0.961 176.448 175.510 -0.037 0.000 1.235 460 N CA 0.339 53.373 53.050 -0.027 0.000 0.934 460 N CB 0.991 39.463 38.487 -0.024 0.000 1.121 460 N HN 0.166 nan 8.380 nan 0.000 0.480 461 T N 0.766 115.301 114.554 -0.031 0.000 2.995 461 T HA -0.026 4.323 4.350 -0.001 0.000 0.269 461 T C 1.566 176.241 174.700 -0.041 0.000 1.091 461 T CA 0.748 62.828 62.100 -0.033 0.000 1.128 461 T CB -0.234 68.620 68.868 -0.024 0.000 0.891 461 T HN 0.421 nan 8.240 nan 0.000 0.492 462 A N 1.347 124.140 122.820 -0.045 0.000 2.168 462 A HA 0.605 4.924 4.320 -0.001 0.000 0.215 462 A C 1.850 179.381 177.584 -0.089 0.000 1.152 462 A CA 0.909 52.913 52.037 -0.055 0.000 0.716 462 A CB -1.177 17.795 19.000 -0.048 0.000 0.794 462 A HN 1.659 nan 8.150 nan 0.000 0.465 463 A N -0.034 122.726 122.820 -0.099 0.000 2.739 463 A HA -0.177 4.142 4.320 -0.001 0.000 0.296 463 A C 0.350 177.794 177.584 -0.235 0.000 1.488 463 A CA 1.165 53.120 52.037 -0.137 0.000 0.746 463 A CB -2.355 16.578 19.000 -0.113 0.000 1.047 463 A HN 1.369 nan 8.150 nan 0.000 0.477 464 N N -1.030 117.521 118.700 -0.249 0.000 2.377 464 N HA 0.133 4.872 4.740 -0.001 0.000 0.259 464 N C -0.477 174.822 175.510 -0.352 0.000 1.332 464 N CA -0.377 52.428 53.050 -0.409 0.000 0.877 464 N CB -0.311 37.999 38.487 -0.296 0.000 1.299 464 N HN 0.344 nan 8.380 nan 0.000 0.501 465 N N 1.924 120.481 118.700 -0.237 0.000 2.453 465 N HA 0.106 4.846 4.740 -0.001 0.000 0.253 465 N C 0.022 175.426 175.510 -0.178 0.000 1.252 465 N CA 0.317 53.295 53.050 -0.120 0.000 0.917 465 N CB 0.615 39.095 38.487 -0.011 0.000 1.117 465 N HN 0.551 nan 8.380 nan 0.000 0.442 466 Q N -1.316 118.451 119.800 -0.056 0.000 2.426 466 Q HA 0.452 4.791 4.340 -0.001 0.000 0.278 466 Q C -0.623 175.408 176.000 0.052 0.000 1.007 466 Q CA -0.770 55.038 55.803 0.008 0.000 0.850 466 Q CB 0.938 29.757 28.738 0.134 0.000 1.427 466 Q HN 0.267 nan 8.270 nan 0.000 0.391 467 S N 0.950 116.703 115.700 0.090 0.000 2.362 467 S HA 0.232 4.701 4.470 -0.001 0.000 0.221 467 S C 0.640 175.291 174.600 0.086 0.000 1.032 467 S CA 0.622 58.866 58.200 0.073 0.000 0.973 467 S CB 0.055 63.278 63.200 0.038 0.000 0.849 467 S HN 0.544 nan 8.310 nan 0.000 0.465 468 I N 0.509 121.169 120.570 0.151 0.000 2.569 468 I HA 0.554 4.723 4.170 -0.001 0.000 0.290 468 I C -0.992 175.252 176.117 0.213 0.000 1.088 468 I CA -0.767 60.653 61.300 0.200 0.000 1.047 468 I CB 2.080 40.266 38.000 0.310 0.000 1.237 468 I HN 0.062 nan 8.210 nan 0.000 0.421 469 A N 7.639 130.577 122.820 0.196 0.000 2.304 469 A HA 0.853 5.172 4.320 -0.001 0.000 0.314 469 A C -0.806 176.960 177.584 0.303 0.000 1.187 469 A CA -0.410 51.739 52.037 0.186 0.000 0.810 469 A CB 0.773 19.802 19.000 0.048 0.000 1.183 469 A HN 0.669 nan 8.150 nan 0.000 0.487 470 I N 2.673 123.381 120.570 0.231 0.000 2.410 470 I HA 0.286 4.455 4.170 -0.001 0.000 0.286 470 I C 0.015 176.205 176.117 0.123 0.000 1.009 470 I CA -0.201 61.224 61.300 0.208 0.000 1.111 470 I CB 1.737 39.824 38.000 0.144 0.000 1.262 470 I HN 0.725 nan 8.210 nan 0.000 0.443 471 E N 4.488 124.760 120.200 0.120 0.000 2.254 471 E HA 0.241 4.590 4.350 -0.001 0.000 0.261 471 E C -0.411 176.191 176.600 0.004 0.000 1.051 471 E CA -0.889 55.553 56.400 0.070 0.000 0.902 471 E CB 1.153 30.905 29.700 0.088 0.000 1.168 471 E HN 0.479 nan 8.360 nan 0.000 0.423 472 Q N 0.479 120.273 119.800 -0.010 0.000 2.348 472 Q HA -0.143 4.196 4.340 -0.001 0.000 0.331 472 Q C -0.404 175.559 176.000 -0.063 0.000 1.099 472 Q CA 1.117 56.897 55.803 -0.039 0.000 1.021 472 Q CB 0.145 28.864 28.738 -0.032 0.000 1.166 472 Q HN 0.698 nan 8.270 nan 0.000 0.393 473 S N 0.529 116.173 115.700 -0.093 0.000 2.929 473 S HA -0.262 4.207 4.470 -0.001 0.000 0.271 473 S C 0.215 174.720 174.600 -0.158 0.000 1.295 473 S CA 0.848 58.975 58.200 -0.123 0.000 1.277 473 S CB -1.442 61.703 63.200 -0.092 0.000 1.557 473 S HN 0.914 nan 8.310 nan 0.000 0.666 474 A N 1.189 123.920 122.820 -0.149 0.000 3.074 474 A HA 0.529 4.849 4.320 -0.001 0.000 0.251 474 A C 0.639 178.041 177.584 -0.302 0.000 1.695 474 A CA -0.207 51.713 52.037 -0.195 0.000 1.343 474 A CB -1.067 17.863 19.000 -0.116 0.000 1.078 474 A HN 0.755 nan 8.150 nan 0.000 0.644 475 I N -4.561 115.780 120.570 -0.381 0.000 3.021 475 I HA 0.624 4.793 4.170 -0.001 0.000 0.303 475 I C 0.012 175.755 176.117 -0.623 0.000 1.044 475 I CA -0.776 60.189 61.300 -0.558 0.000 1.266 475 I CB 0.018 37.563 38.000 -0.758 0.000 1.447 475 I HN 0.304 nan 8.210 nan 0.000 0.593 476 F N 0.597 120.328 119.950 -0.364 0.000 3.040 476 F HA -0.129 4.397 4.527 -0.001 0.000 0.298 476 F C -0.369 174.700 175.800 -1.219 0.000 0.948 476 F CA -0.115 57.438 58.000 -0.744 0.000 1.022 476 F CB -2.317 36.477 39.000 -0.342 0.000 1.023 476 F HN 0.252 nan 8.300 nan 0.000 0.742 477 V N 1.857 121.216 119.914 -0.926 0.000 2.328 477 V HA 0.464 4.583 4.120 -0.001 0.000 0.278 477 V C -0.017 175.672 176.094 -0.675 0.000 1.021 477 V CA -0.520 61.273 62.300 -0.846 0.000 0.838 477 V CB 1.112 32.451 31.823 -0.807 0.000 0.999 477 V HN 0.131 nan 8.190 nan 0.000 0.447 478 F N 4.480 124.363 119.950 -0.112 0.000 2.366 478 F HA 0.550 5.076 4.527 -0.001 0.000 0.366 478 F C 0.020 175.756 175.800 -0.108 0.000 1.096 478 F CA -1.108 56.828 58.000 -0.108 0.000 1.060 478 F CB 1.406 40.393 39.000 -0.022 0.000 1.282 478 F HN 0.147 nan 8.300 nan 0.000 0.450 479 V N 2.947 122.809 119.914 -0.086 0.000 2.394 479 V HA 0.718 4.837 4.120 -0.001 0.000 0.282 479 V C -0.189 175.912 176.094 0.011 0.000 1.031 479 V CA -0.549 61.704 62.300 -0.079 0.000 0.881 479 V CB 1.448 33.110 31.823 -0.267 0.000 0.982 479 V HN 0.790 nan 8.190 nan 0.000 0.451 480 S N 2.264 118.001 115.700 0.061 0.000 2.540 480 S HA 0.729 5.198 4.470 -0.001 0.000 0.275 480 S C 0.408 175.043 174.600 0.059 0.000 1.123 480 S CA -0.068 58.177 58.200 0.075 0.000 0.907 480 S CB 1.786 65.023 63.200 0.060 0.000 1.081 480 S HN 2.160 nan 8.310 nan 0.000 0.476 481 G N 0.508 109.348 108.800 0.068 0.000 2.249 481 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.273 481 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.273 481 G C 0.247 175.164 174.900 0.029 0.000 1.036 481 G CA 0.112 45.242 45.100 0.049 0.000 0.824 481 G HN 1.049 nan 8.290 nan 0.000 0.504 482 C N -0.407 118.903 119.300 0.017 0.000 2.399 482 C HA 0.840 5.299 4.460 -0.001 0.000 0.348 482 C C 0.679 175.620 174.990 -0.082 0.000 1.183 482 C CA -0.286 58.715 59.018 -0.029 0.000 2.023 482 C CB 1.754 29.477 27.740 -0.030 0.000 2.361 482 C HN 0.510 nan 8.230 nan 0.000 0.521 483 T N 3.226 117.703 114.554 -0.128 0.000 2.791 483 T HA 0.551 4.900 4.350 -0.001 0.000 0.288 483 T C -0.725 173.786 174.700 -0.315 0.000 0.999 483 T CA -0.120 61.849 62.100 -0.219 0.000 0.952 483 T CB 0.269 68.996 68.868 -0.235 0.000 0.938 483 T HN 0.382 nan 8.240 nan 0.000 0.444 484 L N 4.125 125.173 121.223 -0.292 0.000 2.325 484 L HA 0.599 4.938 4.340 -0.001 0.000 0.281 484 L C 0.825 177.610 176.870 -0.143 0.000 1.004 484 L CA -0.842 53.848 54.840 -0.250 0.000 0.823 484 L CB 1.660 43.467 42.059 -0.419 0.000 1.236 484 L HN 0.691 nan 8.230 nan 0.000 0.415 485 T N -0.537 113.953 114.554 -0.108 0.000 2.919 485 T HA 0.979 5.328 4.350 -0.001 0.000 0.282 485 T C 0.045 174.740 174.700 -0.010 0.000 1.020 485 T CA -0.393 61.674 62.100 -0.055 0.000 0.994 485 T CB 2.524 71.334 68.868 -0.096 0.000 1.180 485 T HN 0.791 nan 8.240 nan 0.000 0.566 486 G N -0.411 108.378 108.800 -0.018 0.000 2.340 486 G HA2 0.460 4.419 3.960 -0.001 0.000 0.299 486 G HA3 0.460 4.419 3.960 -0.001 0.000 0.299 486 G C -1.181 173.665 174.900 -0.091 0.000 1.291 486 G CA -0.415 44.656 45.100 -0.049 0.000 0.841 486 G HN 0.612 nan 8.290 nan 0.000 0.500 487 D N -0.502 119.788 120.400 -0.183 0.000 2.685 487 D HA 0.134 4.773 4.640 -0.001 0.000 0.254 487 D C 1.787 177.962 176.300 -0.209 0.000 1.414 487 D CA 0.435 54.319 54.000 -0.193 0.000 1.145 487 D CB -0.214 40.446 40.800 -0.233 0.000 0.941 487 D HN 0.486 nan 8.370 nan 0.000 0.250 488 E N -0.622 119.363 120.200 -0.359 0.000 2.150 488 E HA -0.079 4.270 4.350 -0.001 0.000 0.193 488 E C -0.245 176.334 176.600 -0.035 0.000 0.985 488 E CA 0.753 57.002 56.400 -0.252 0.000 0.814 488 E CB 0.266 29.739 29.700 -0.378 0.000 0.752 488 E HN 0.286 nan 8.360 nan 0.000 0.466 489 W N -3.225 118.069 121.300 -0.011 0.000 3.118 489 W HA 0.681 5.339 4.660 -0.002 0.000 0.328 489 W C -0.015 176.511 176.519 0.011 0.000 1.239 489 W CA -0.286 57.052 57.345 -0.011 0.000 1.176 489 W CB 0.639 30.078 29.460 -0.034 0.000 1.433 489 W HN -0.264 nan 8.180 nan 0.000 0.562 490 A N 0.706 123.718 122.820 0.319 0.000 1.984 490 A HA 0.464 4.783 4.320 -0.001 0.000 0.214 490 A C -0.026 177.753 177.584 0.324 0.000 1.173 490 A CA 0.915 53.099 52.037 0.246 0.000 0.673 490 A CB -0.190 18.943 19.000 0.222 0.000 0.830 490 A HN 0.507 nan 8.150 nan 0.000 0.453 491 V N 0.758 120.887 119.914 0.358 0.000 2.638 491 V HA 0.398 4.517 4.120 -0.001 0.000 0.306 491 V C -1.389 174.685 176.094 -0.033 0.000 1.052 491 V CA -0.896 61.532 62.300 0.214 0.000 0.885 491 V CB 1.768 33.669 31.823 0.129 0.000 0.999 491 V HN 0.411 nan 8.190 nan 0.000 0.424 492 N N 3.778 122.406 118.700 -0.121 0.000 2.399 492 N HA 0.656 5.395 4.740 -0.001 0.000 0.280 492 N C -1.288 174.132 175.510 -0.149 0.000 1.008 492 N CA -0.334 52.463 53.050 -0.422 0.000 0.894 492 N CB 1.324 39.421 38.487 -0.650 0.000 1.273 492 N HN 0.630 nan 8.380 nan 0.000 0.486 493 I N 2.610 123.095 120.570 -0.143 0.000 2.406 493 I HA 0.445 4.614 4.170 -0.001 0.000 0.290 493 I C -0.730 175.378 176.117 -0.014 0.000 0.999 493 I CA -1.014 60.287 61.300 0.003 0.000 1.124 493 I CB 1.919 39.989 38.000 0.117 0.000 1.289 493 I HN 0.083 nan 8.210 nan 0.000 0.441 494 V N 4.645 124.556 119.914 -0.004 0.000 2.525 494 V HA 0.307 4.427 4.120 -0.001 0.000 0.299 494 V C -0.241 175.844 176.094 -0.015 0.000 1.034 494 V CA -0.602 61.685 62.300 -0.021 0.000 0.863 494 V CB 1.613 33.418 31.823 -0.031 0.000 0.999 494 V HN 0.844 nan 8.190 nan 0.000 0.423 495 D N 2.467 122.854 120.400 -0.022 0.000 2.772 495 D HA -0.155 4.484 4.640 -0.001 0.000 0.233 495 D C -0.143 176.130 176.300 -0.044 0.000 1.143 495 D CA 0.830 54.810 54.000 -0.034 0.000 0.700 495 D CB -0.237 40.543 40.800 -0.033 0.000 1.076 495 D HN 0.231 nan 8.370 nan 0.000 0.430 496 I N 1.007 121.555 120.570 -0.036 0.000 2.359 496 I HA 0.139 4.308 4.170 -0.001 0.000 0.294 496 I C 1.404 177.483 176.117 -0.063 0.000 0.987 496 I CA -0.241 61.026 61.300 -0.054 0.000 1.225 496 I CB 1.561 39.543 38.000 -0.029 0.000 1.366 496 I HN -0.144 nan 8.210 nan 0.000 0.466 497 N N 4.268 122.918 118.700 -0.084 0.000 2.227 497 N HA 0.075 4.814 4.740 -0.001 0.000 0.196 497 N C 0.025 175.488 175.510 -0.078 0.000 1.142 497 N CA 0.151 53.150 53.050 -0.085 0.000 0.887 497 N CB 1.426 39.862 38.487 -0.084 0.000 1.022 497 N HN 0.726 nan 8.380 nan 0.000 0.500 498 E N -1.655 118.493 120.200 -0.086 0.000 2.429 498 E HA 0.271 4.620 4.350 -0.001 0.000 0.280 498 E C -0.761 175.796 176.600 -0.071 0.000 1.068 498 E CA -0.632 55.732 56.400 -0.060 0.000 0.837 498 E CB 1.414 31.083 29.700 -0.051 0.000 1.357 498 E HN -0.021 nan 8.360 nan 0.000 0.455 499 C N 0.079 119.395 119.300 0.026 0.000 4.167 499 C HA -0.057 4.402 4.460 -0.001 0.000 0.302 499 C C 0.087 175.116 174.990 0.064 0.000 1.384 499 C CA 0.458 59.566 59.018 0.150 0.000 2.041 499 C CB -2.931 24.941 27.740 0.220 0.000 1.303 499 C HN 0.442 nan 8.230 nan 0.000 0.718 500 V N 1.049 120.988 119.914 0.043 0.000 2.604 500 V HA 0.884 5.003 4.120 -0.001 0.000 0.305 500 V C 0.137 176.268 176.094 0.063 0.000 1.043 500 V CA 0.334 62.626 62.300 -0.013 0.000 0.888 500 V CB 2.534 34.348 31.823 -0.015 0.000 0.995 500 V HN 0.700 nan 8.190 nan 0.000 0.429 501 S N 3.340 119.000 115.700 -0.066 0.000 2.550 501 S HA 0.847 5.316 4.470 -0.001 0.000 0.270 501 S C -1.431 172.948 174.600 -0.369 0.000 1.145 501 S CA -0.682 57.514 58.200 -0.007 0.000 0.852 501 S CB 1.809 65.087 63.200 0.129 0.000 1.119 501 S HN 0.317 nan 8.310 nan 0.000 0.465 502 F N 0.427 120.492 119.950 0.192 0.000 2.539 502 F HA 0.595 5.120 4.527 -0.002 0.000 0.318 502 F C -0.667 175.245 175.800 0.187 0.000 1.135 502 F CA -0.390 57.739 58.000 0.215 0.000 0.915 502 F CB 2.224 41.419 39.000 0.325 0.000 1.176 502 F HN 0.613 nan 8.300 nan 0.000 0.440 503 D N 2.385 122.949 120.400 0.273 0.000 2.863 503 D HA 0.450 5.089 4.640 -0.001 0.000 0.245 503 D C -0.821 175.587 176.300 0.180 0.000 1.211 503 D CA -0.788 53.328 54.000 0.193 0.000 0.888 503 D CB 1.556 42.422 40.800 0.111 0.000 1.483 503 D HN 0.311 nan 8.370 nan 0.000 0.533 504 K N 0.036 120.544 120.400 0.180 0.000 3.035 504 K HA -0.164 4.156 4.320 -0.001 0.000 0.262 504 K C -0.996 175.696 176.600 0.154 0.000 1.024 504 K CA 0.332 56.710 56.287 0.152 0.000 0.748 504 K CB -1.790 30.772 32.500 0.103 0.000 1.247 504 K HN 0.452 nan 8.250 nan 0.000 0.482 505 C N 0.023 119.450 119.300 0.212 0.000 2.366 505 C HA 0.642 5.102 4.460 -0.001 0.000 0.345 505 C C 0.642 175.722 174.990 0.149 0.000 1.209 505 C CA -0.939 58.155 59.018 0.127 0.000 2.050 505 C CB 0.332 28.137 27.740 0.109 0.000 2.359 505 C HN 0.368 nan 8.230 nan 0.000 0.527 506 I N 2.884 123.459 120.570 0.009 0.000 2.355 506 I HA 0.359 4.528 4.170 -0.001 0.000 0.288 506 I C -0.541 175.569 176.117 -0.012 0.000 0.999 506 I CA 0.205 61.571 61.300 0.111 0.000 1.163 506 I CB 0.323 38.341 38.000 0.030 0.000 1.316 506 I HN 0.409 nan 8.210 nan 0.000 0.454 507 F N 4.476 124.518 119.950 0.154 0.000 2.404 507 F HA 0.316 4.842 4.527 -0.002 0.000 0.339 507 F C 1.336 177.210 175.800 0.123 0.000 1.105 507 F CA -0.327 57.728 58.000 0.092 0.000 1.087 507 F CB 0.964 39.990 39.000 0.045 0.000 1.143 507 F HN 0.449 nan 8.300 nan 0.000 0.491 508 N N 0.968 119.796 118.700 0.213 0.000 2.322 508 N HA 0.051 4.791 4.740 -0.001 0.000 0.181 508 N C -0.296 175.295 175.510 0.134 0.000 1.088 508 N CA 0.648 53.787 53.050 0.148 0.000 0.885 508 N CB 0.343 38.864 38.487 0.055 0.000 1.013 508 N HN 0.310 nan 8.380 nan 0.000 0.472 509 K N -0.159 120.341 120.400 0.168 0.000 2.495 509 K HA 0.487 4.806 4.320 -0.001 0.000 0.268 509 K C -2.818 173.877 176.600 0.158 0.000 1.008 509 K CA -2.103 54.261 56.287 0.127 0.000 0.882 509 K CB 1.129 33.681 32.500 0.086 0.000 1.443 509 K HN -0.210 nan 8.250 nan 0.000 0.447 510 P HA 0.026 nan 4.420 nan 0.000 0.267 510 P C -0.491 176.804 177.300 -0.008 0.000 1.200 510 P CA -0.444 62.664 63.100 0.012 0.000 0.772 510 P CB 0.350 32.075 31.700 0.041 0.000 0.855 511 L N 3.603 124.653 121.223 -0.288 0.000 2.278 511 L HA 0.316 4.655 4.340 -0.001 0.000 0.287 511 L C 0.191 176.777 176.870 -0.473 0.000 1.072 511 L CA 0.036 54.610 54.840 -0.444 0.000 0.819 511 L CB -0.324 41.260 42.059 -0.791 0.000 1.176 511 L HN 0.253 nan 8.230 nan 0.000 0.435 512 R N 4.329 124.556 120.500 -0.456 0.000 2.393 512 R HA 0.445 4.784 4.340 -0.001 0.000 0.310 512 R C -1.639 174.347 176.300 -0.524 0.000 0.968 512 R CA -0.561 55.261 56.100 -0.464 0.000 0.867 512 R CB 0.877 30.875 30.300 -0.502 0.000 1.124 512 R HN 0.613 nan 8.270 nan 0.000 0.450 513 Y N 3.735 123.940 120.300 -0.158 0.000 2.377 513 Y HA 0.430 4.979 4.550 -0.002 0.000 0.339 513 Y C -0.444 175.374 175.900 -0.138 0.000 1.011 513 Y CA -1.066 56.959 58.100 -0.125 0.000 1.093 513 Y CB 1.801 40.218 38.460 -0.072 0.000 1.201 513 Y HN 0.394 nan 8.280 nan 0.000 0.455 514 L N 4.555 125.793 121.223 0.025 0.000 2.372 514 L HA 0.550 4.889 4.340 -0.001 0.000 0.273 514 L C -0.135 176.727 176.870 -0.013 0.000 0.989 514 L CA -0.820 54.005 54.840 -0.025 0.000 0.841 514 L CB 0.765 42.774 42.059 -0.083 0.000 1.225 514 L HN 0.735 nan 8.230 nan 0.000 0.414 515 R N 2.394 122.882 120.500 -0.020 0.000 3.336 515 R HA -0.146 4.193 4.340 -0.001 0.000 0.260 515 R C -0.452 175.819 176.300 -0.048 0.000 1.032 515 R CA 0.880 56.956 56.100 -0.040 0.000 0.693 515 R CB -2.060 28.217 30.300 -0.039 0.000 1.134 515 R HN 0.645 nan 8.270 nan 0.000 0.433 516 S N -1.318 114.351 115.700 -0.052 0.000 2.568 516 S HA 0.884 5.354 4.470 -0.001 0.000 0.293 516 S C 0.216 174.712 174.600 -0.172 0.000 1.089 516 S CA -0.149 58.011 58.200 -0.066 0.000 0.945 516 S CB 2.458 65.684 63.200 0.044 0.000 1.077 516 S HN 0.503 nan 8.310 nan 0.000 0.485 517 G N -0.776 107.928 108.800 -0.160 0.000 2.682 517 G HA2 0.566 4.525 3.960 -0.001 0.000 0.290 517 G HA3 0.566 4.525 3.960 -0.001 0.000 0.290 517 G C 0.389 175.210 174.900 -0.131 0.000 1.425 517 G CA 0.065 45.047 45.100 -0.197 0.000 0.807 517 G HN 1.527 nan 8.290 nan 0.000 0.482 518 G N -1.839 106.894 108.800 -0.113 0.000 2.155 518 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.257 518 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.257 518 G C 0.347 175.228 174.900 -0.032 0.000 0.983 518 G CA 0.536 45.602 45.100 -0.057 0.000 0.676 518 G HN 1.434 nan 8.290 nan 0.000 0.528 519 V N 1.333 121.217 119.914 -0.052 0.000 2.546 519 V HA 0.620 4.739 4.120 -0.001 0.000 0.284 519 V C 0.852 176.938 176.094 -0.014 0.000 1.050 519 V CA 0.231 62.561 62.300 0.050 0.000 0.981 519 V CB 1.639 33.589 31.823 0.211 0.000 0.990 519 V HN 0.995 nan 8.190 nan 0.000 0.474 520 S N 4.379 120.120 115.700 0.067 0.000 2.454 520 S HA 0.763 5.232 4.470 -0.001 0.000 0.306 520 S C -0.995 173.689 174.600 0.139 0.000 1.100 520 S CA -0.648 57.567 58.200 0.024 0.000 1.087 520 S CB 1.741 64.961 63.200 0.035 0.000 1.019 520 S HN 0.415 nan 8.310 nan 0.000 0.480 521 V N 3.569 123.532 119.914 0.083 0.000 2.380 521 V HA 0.506 4.626 4.120 -0.001 0.000 0.286 521 V C -0.461 175.761 176.094 0.215 0.000 1.015 521 V CA -0.403 62.039 62.300 0.236 0.000 0.834 521 V CB 1.498 33.487 31.823 0.277 0.000 1.009 521 V HN 1.052 nan 8.190 nan 0.000 0.428 522 T N 3.350 118.032 114.554 0.214 0.000 2.809 522 T HA 0.374 4.723 4.350 -0.001 0.000 0.284 522 T C -0.290 174.512 174.700 0.170 0.000 0.992 522 T CA -0.382 61.815 62.100 0.161 0.000 0.957 522 T CB 0.939 69.876 68.868 0.115 0.000 0.942 522 T HN 0.754 nan 8.240 nan 0.000 0.439 523 D N 0.943 121.433 120.400 0.150 0.000 2.689 523 D HA -0.149 4.490 4.640 -0.001 0.000 0.237 523 D C -0.105 176.308 176.300 0.189 0.000 1.148 523 D CA 0.503 54.589 54.000 0.144 0.000 0.656 523 D CB -1.473 39.395 40.800 0.114 0.000 1.050 523 D HN 0.469 nan 8.370 nan 0.000 0.426 524 C N 0.320 119.757 119.300 0.228 0.000 2.365 524 C HA 0.447 4.906 4.460 -0.001 0.000 0.349 524 C C 0.573 175.736 174.990 0.289 0.000 1.191 524 C CA -0.872 58.329 59.018 0.306 0.000 2.114 524 C CB 0.859 28.840 27.740 0.402 0.000 2.367 524 C HN 0.378 nan 8.230 nan 0.000 0.530 525 Y N 2.798 123.234 120.300 0.226 0.000 2.454 525 Y HA 0.588 5.137 4.550 -0.002 0.000 0.345 525 Y C -0.281 175.753 175.900 0.224 0.000 0.970 525 Y CA -0.150 58.056 58.100 0.178 0.000 1.204 525 Y CB 0.075 38.622 38.460 0.144 0.000 1.122 525 Y HN 0.526 nan 8.280 nan 0.000 0.514 526 L N 5.319 126.453 121.223 -0.149 0.000 2.375 526 L HA 0.709 5.048 4.340 -0.001 0.000 0.268 526 L C 0.172 176.950 176.870 -0.154 0.000 1.058 526 L CA -0.913 53.831 54.840 -0.160 0.000 0.803 526 L CB 1.545 43.450 42.059 -0.256 0.000 1.212 526 L HN 0.733 nan 8.230 nan 0.000 0.451 527 A N 1.751 124.530 122.820 -0.070 0.000 3.176 527 A HA 0.657 4.977 4.320 -0.001 0.000 0.265 527 A C 0.135 177.689 177.584 -0.050 0.000 0.936 527 A CA 0.102 52.133 52.037 -0.009 0.000 1.033 527 A CB 0.172 19.247 19.000 0.126 0.000 1.158 527 A HN 0.961 nan 8.150 nan 0.000 0.485 528 G N -0.269 108.462 108.800 -0.115 0.000 2.674 528 G HA2 0.132 4.091 3.960 -0.001 0.000 0.686 528 G HA3 0.132 4.091 3.960 -0.001 0.000 0.686 528 G C -1.035 173.766 174.900 -0.166 0.000 1.195 528 G CA -0.586 44.452 45.100 -0.103 0.000 0.776 528 G HN 0.748 nan 8.290 nan 0.000 0.654 529 I N 1.057 121.550 120.570 -0.129 0.000 2.466 529 I HA 0.504 4.673 4.170 -0.001 0.000 0.289 529 I C 0.002 176.086 176.117 -0.055 0.000 1.026 529 I CA -0.741 60.483 61.300 -0.126 0.000 1.078 529 I CB 2.647 40.598 38.000 -0.082 0.000 1.249 529 I HN 0.486 nan 8.210 nan 0.000 0.429 530 T N 4.773 119.290 114.554 -0.063 0.000 2.893 530 T HA 0.247 4.596 4.350 -0.001 0.000 0.324 530 T C -0.474 174.236 174.700 0.017 0.000 1.082 530 T CA -0.445 61.645 62.100 -0.017 0.000 0.983 530 T CB 0.603 69.466 68.868 -0.009 0.000 1.005 530 T HN 0.524 nan 8.240 nan 0.000 0.475 531 E N 3.304 123.548 120.200 0.075 0.000 2.113 531 E HA 0.527 4.876 4.350 -0.001 0.000 0.273 531 E C -1.143 175.491 176.600 0.058 0.000 0.924 531 E CA -0.651 55.835 56.400 0.144 0.000 0.764 531 E CB 0.787 30.572 29.700 0.142 0.000 1.104 531 E HN 0.297 nan 8.360 nan 0.000 0.406 532 V N 5.120 125.061 119.914 0.044 0.000 2.540 532 V HA 0.179 4.298 4.120 -0.001 0.000 0.302 532 V C -0.250 175.841 176.094 -0.004 0.000 1.035 532 V CA -0.760 61.544 62.300 0.006 0.000 0.873 532 V CB 1.528 33.340 31.823 -0.019 0.000 0.992 532 V HN 0.918 nan 8.190 nan 0.000 0.428 533 Q N 1.401 121.194 119.800 -0.012 0.000 2.439 533 Q HA -0.229 4.111 4.340 -0.001 0.000 0.325 533 Q C 0.268 176.246 176.000 -0.037 0.000 1.372 533 Q CA 0.649 56.438 55.803 -0.023 0.000 0.909 533 Q CB -0.783 27.941 28.738 -0.024 0.000 1.167 533 Q HN 0.734 nan 8.270 nan 0.000 0.418 534 K N 1.870 122.246 120.400 -0.041 0.000 2.430 534 K HA 0.081 4.400 4.320 -0.001 0.000 0.280 534 K C -2.119 174.427 176.600 -0.090 0.000 1.063 534 K CA -1.033 55.210 56.287 -0.072 0.000 1.071 534 K CB 0.462 32.923 32.500 -0.065 0.000 0.899 534 K HN -0.003 nan 8.250 nan 0.000 0.473 535 P HA -0.016 nan 4.420 nan 0.000 0.271 535 P C -0.835 176.365 177.300 -0.166 0.000 1.218 535 P CA -0.208 62.819 63.100 -0.123 0.000 0.780 535 P CB 0.611 32.234 31.700 -0.128 0.000 0.901 536 E N 1.342 121.461 120.200 -0.135 0.000 2.360 536 E HA 0.274 4.623 4.350 -0.001 0.000 0.269 536 E C 0.917 177.387 176.600 -0.216 0.000 1.022 536 E CA 0.322 56.636 56.400 -0.143 0.000 0.887 536 E CB -0.282 29.370 29.700 -0.079 0.000 0.990 536 E HN 0.749 nan 8.360 nan 0.000 0.426 537 G N 4.206 112.819 108.800 -0.312 0.000 2.162 537 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.260 537 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.260 537 G C 0.071 174.558 174.900 -0.688 0.000 0.976 537 G CA 0.427 45.294 45.100 -0.388 0.000 0.655 537 G HN 0.552 nan 8.290 nan 0.000 0.533 538 R N -0.763 119.250 120.500 -0.811 0.000 2.562 538 R HA 0.686 5.025 4.340 -0.001 0.000 0.298 538 R C -1.081 174.741 176.300 -0.796 0.000 0.961 538 R CA -0.637 55.082 56.100 -0.635 0.000 0.881 538 R CB 1.346 31.451 30.300 -0.325 0.000 1.159 538 R HN 0.232 nan 8.270 nan 0.000 0.450 539 Y N 0.023 120.261 120.300 -0.103 0.000 2.581 539 Y HA 0.365 4.914 4.550 -0.001 0.000 0.345 539 Y C 0.028 175.823 175.900 -0.176 0.000 1.036 539 Y CA -1.238 56.789 58.100 -0.123 0.000 1.042 539 Y CB 1.641 40.054 38.460 -0.078 0.000 1.289 539 Y HN 0.407 nan 8.280 nan 0.000 0.471 540 N N 0.027 118.677 118.700 -0.083 0.000 2.472 540 N HA 0.464 5.203 4.740 -0.001 0.000 0.289 540 N C -1.127 174.205 175.510 -0.298 0.000 1.156 540 N CA -0.511 52.369 53.050 -0.283 0.000 0.940 540 N CB 1.762 39.919 38.487 -0.549 0.000 1.200 540 N HN 0.533 nan 8.380 nan 0.000 0.511 541 T N 1.764 116.108 114.554 -0.350 0.000 2.772 541 T HA 0.377 4.726 4.350 -0.001 0.000 0.288 541 T C -0.759 173.739 174.700 -0.337 0.000 0.994 541 T CA -0.298 61.667 62.100 -0.224 0.000 0.951 541 T CB -0.154 68.662 68.868 -0.088 0.000 0.933 541 T HN 0.208 nan 8.240 nan 0.000 0.447 542 Y N 2.357 122.679 120.300 0.037 0.000 2.331 542 Y HA 0.518 5.067 4.550 -0.002 0.000 0.338 542 Y C 0.928 176.846 175.900 0.030 0.000 0.992 542 Y CA -1.133 56.994 58.100 0.045 0.000 1.121 542 Y CB 1.208 39.690 38.460 0.037 0.000 1.184 542 Y HN 0.301 nan 8.280 nan 0.000 0.469 543 R N 2.634 123.238 120.500 0.173 0.000 2.371 543 R HA 0.507 4.846 4.340 -0.001 0.000 0.312 543 R C 0.522 176.879 176.300 0.096 0.000 0.980 543 R CA -0.119 56.041 56.100 0.101 0.000 0.867 543 R CB 1.393 31.737 30.300 0.073 0.000 1.163 543 R HN 0.968 nan 8.270 nan 0.000 0.492 544 G N 1.854 110.688 108.800 0.057 0.000 2.536 544 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.280 544 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.280 544 G C -0.428 174.508 174.900 0.060 0.000 1.152 544 G CA -0.324 44.800 45.100 0.039 0.000 0.970 544 G HN 0.883 nan 8.290 nan 0.000 0.549 545 C N -2.092 117.255 119.300 0.078 0.000 0.168 545 C HA 0.388 4.847 4.460 -0.001 0.000 0.017 545 C C 0.631 175.648 174.990 0.046 0.000 0.171 545 C CA 0.552 59.620 59.018 0.083 0.000 0.499 545 C CB -1.195 26.595 27.740 0.082 0.000 3.212 545 C HN 2.302 nan 8.230 nan 0.000 1.118 546 S N -0.011 115.707 115.700 0.029 0.000 2.874 546 S HA 0.896 5.365 4.470 -0.001 0.000 0.318 546 S C 0.575 174.990 174.600 -0.307 0.000 1.109 546 S CA 1.147 59.321 58.200 -0.044 0.000 0.878 546 S CB 1.353 64.617 63.200 0.105 0.000 1.307 546 S HN 2.990 nan 8.310 nan 0.000 0.592 547 G N 0.001 108.472 108.800 -0.548 0.000 2.528 547 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.262 547 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.262 547 G C -0.202 174.490 174.900 -0.346 0.000 1.200 547 G CA 0.310 44.915 45.100 -0.825 0.000 0.951 547 G HN 1.952 nan 8.290 nan 0.000 0.566 548 V N -2.878 116.862 119.914 -0.289 0.000 2.971 548 V HA 0.871 4.990 4.120 -0.001 0.000 0.309 548 V C -2.472 173.532 176.094 -0.149 0.000 1.130 548 V CA -1.127 61.079 62.300 -0.156 0.000 0.964 548 V CB 2.325 34.088 31.823 -0.099 0.000 1.029 548 V HN 0.998 nan 8.190 nan 0.000 0.427 549 P HA 0.261 nan 4.420 nan 0.000 0.277 549 P C -0.132 177.134 177.300 -0.057 0.000 1.271 549 P CA -0.146 62.912 63.100 -0.070 0.000 0.795 549 P CB 1.209 32.885 31.700 -0.040 0.000 1.101 550 S N -0.657 115.050 115.700 0.012 0.000 2.528 550 S HA 0.219 4.688 4.470 -0.001 0.000 0.277 550 S C 1.034 175.755 174.600 0.201 0.000 1.297 550 S CA -0.564 57.700 58.200 0.106 0.000 1.052 550 S CB -0.569 62.726 63.200 0.160 0.000 0.917 550 S HN 0.314 nan 8.310 nan 0.000 0.492 551 V N 2.041 122.028 119.914 0.122 0.000 3.502 551 V HA 0.520 4.639 4.120 -0.001 0.000 0.288 551 V C 0.253 176.427 176.094 0.133 0.000 1.461 551 V CA -0.186 62.118 62.300 0.006 0.000 1.029 551 V CB -0.793 30.730 31.823 -0.499 0.000 0.843 551 V HN 0.828 nan 8.190 nan 0.000 0.438 552 N N -0.609 118.134 118.700 0.071 0.000 2.864 552 N HA 0.512 5.251 4.740 -0.001 0.000 0.247 552 N C -0.673 174.584 175.510 -0.422 0.000 1.071 552 N CA 0.476 53.421 53.050 -0.176 0.000 1.056 552 N CB 1.758 40.228 38.487 -0.029 0.000 1.661 552 N HN 0.506 nan 8.380 nan 0.000 0.570 553 G N 1.927 110.143 108.800 -0.972 0.000 2.495 553 G HA2 0.452 4.411 3.960 -0.001 0.000 0.294 553 G HA3 0.452 4.411 3.960 -0.001 0.000 0.294 553 G C -1.809 172.670 174.900 -0.701 0.000 1.397 553 G CA -0.606 44.060 45.100 -0.724 0.000 0.790 553 G HN 0.407 nan 8.290 nan 0.000 0.486 554 I N 0.546 120.957 120.570 -0.264 0.000 2.474 554 I HA 0.652 4.821 4.170 -0.001 0.000 0.294 554 I C -0.633 175.505 176.117 0.034 0.000 1.005 554 I CA -0.888 60.348 61.300 -0.107 0.000 1.113 554 I CB 2.090 40.047 38.000 -0.071 0.000 1.289 554 I HN 0.504 nan 8.210 nan 0.000 0.436 555 I N 5.382 125.993 120.570 0.070 0.000 2.607 555 I HA 0.385 4.554 4.170 -0.001 0.000 0.290 555 I C -1.136 174.994 176.117 0.022 0.000 1.129 555 I CA -0.562 60.783 61.300 0.074 0.000 1.042 555 I CB 1.699 39.767 38.000 0.115 0.000 1.242 555 I HN 0.457 nan 8.210 nan 0.000 0.421 556 N N 6.364 125.069 118.700 0.009 0.000 2.405 556 N HA 0.197 4.937 4.740 -0.001 0.000 0.260 556 N C -0.797 174.709 175.510 -0.006 0.000 1.152 556 N CA -0.042 53.006 53.050 -0.003 0.000 0.948 556 N CB 1.423 39.909 38.487 -0.001 0.000 1.111 556 N HN 0.326 nan 8.380 nan 0.000 0.485 557 V N 5.875 125.782 119.914 -0.012 0.000 2.389 557 V HA 0.205 4.324 4.120 -0.001 0.000 0.264 557 V C -1.874 174.213 176.094 -0.011 0.000 1.049 557 V CA -1.573 60.718 62.300 -0.015 0.000 0.932 557 V CB 0.870 32.681 31.823 -0.020 0.000 1.011 557 V HN 0.478 nan 8.190 nan 0.000 0.475 558 P HA 0.144 nan 4.420 nan 0.000 0.267 558 P C -0.679 176.619 177.300 -0.004 0.000 1.205 558 P CA 0.077 63.173 63.100 -0.006 0.000 0.765 558 P CB 0.734 32.429 31.700 -0.008 0.000 0.828 559 V N 3.105 123.019 119.914 0.001 0.000 2.376 559 V HA 0.500 4.619 4.120 -0.001 0.000 0.287 559 V C 0.738 176.834 176.094 0.004 0.000 1.015 559 V CA -0.982 61.320 62.300 0.003 0.000 0.834 559 V CB 0.901 32.729 31.823 0.009 0.000 1.001 559 V HN 0.699 nan 8.190 nan 0.000 0.428 560 A N 4.458 127.279 122.820 0.002 0.000 2.409 560 A HA 0.482 4.801 4.320 -0.001 0.000 0.246 560 A C 0.422 178.008 177.584 0.004 0.000 1.099 560 A CA -0.205 51.833 52.037 0.002 0.000 0.789 560 A CB 0.232 19.232 19.000 -0.000 0.000 1.053 560 A HN 0.743 nan 8.150 nan 0.000 0.503 561 V N 1.068 120.984 119.914 0.003 0.000 2.509 561 V HA 0.328 4.447 4.120 -0.001 0.000 0.297 561 V C 1.669 177.765 176.094 0.004 0.000 1.014 561 V CA 1.811 64.114 62.300 0.004 0.000 1.127 561 V CB -0.309 31.516 31.823 0.003 0.000 0.925 561 V HN 1.971 nan 8.190 nan 0.000 0.480 562 G N 3.896 112.699 108.800 0.005 0.000 2.166 562 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.260 562 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.260 562 G C 0.363 175.266 174.900 0.005 0.000 0.986 562 G CA 0.253 45.356 45.100 0.005 0.000 0.683 562 G HN 1.542 nan 8.290 nan 0.000 0.527 563 A N -0.122 122.701 122.820 0.006 0.000 2.327 563 A HA 0.766 5.085 4.320 -0.001 0.000 0.283 563 A C 1.339 178.928 177.584 0.008 0.000 1.127 563 A CA 0.955 52.995 52.037 0.005 0.000 0.810 563 A CB 0.653 19.655 19.000 0.004 0.000 1.066 563 A HN 1.327 nan 8.150 nan 0.000 0.492 564 T N -1.408 113.150 114.554 0.007 0.000 3.122 564 T HA 0.389 4.738 4.350 -0.001 0.000 0.250 564 T C 0.424 175.130 174.700 0.010 0.000 1.067 564 T CA 0.457 62.563 62.100 0.010 0.000 0.966 564 T CB -0.838 68.035 68.868 0.008 0.000 1.002 564 T HN 1.411 nan 8.240 nan 0.000 0.542 565 S N -1.161 114.543 115.700 0.007 0.000 2.615 565 S HA 0.828 5.298 4.470 -0.001 0.000 0.269 565 S C -0.626 173.974 174.600 0.001 0.000 1.161 565 S CA -0.475 57.727 58.200 0.005 0.000 0.817 565 S CB 1.617 64.818 63.200 0.003 0.000 1.131 565 S HN 0.845 nan 8.310 nan 0.000 0.467 566 G N -0.057 108.741 108.800 -0.002 0.000 2.646 566 G HA2 0.738 4.697 3.960 -0.001 0.000 0.291 566 G HA3 0.738 4.697 3.960 -0.001 0.000 0.291 566 G C -1.064 173.827 174.900 -0.014 0.000 1.445 566 G CA -0.079 45.016 45.100 -0.007 0.000 0.814 566 G HN 1.874 nan 8.290 nan 0.000 0.495 567 S N -1.441 114.246 115.700 -0.020 0.000 2.596 567 S HA 0.966 5.435 4.470 -0.001 0.000 0.270 567 S C -0.719 173.857 174.600 -0.040 0.000 1.155 567 S CA -0.077 58.104 58.200 -0.031 0.000 0.827 567 S CB 1.830 65.011 63.200 -0.032 0.000 1.130 567 S HN 2.527 nan 8.310 nan 0.000 0.467 568 A N 0.529 123.315 122.820 -0.057 0.000 2.540 568 A HA 0.875 5.194 4.320 -0.001 0.000 0.297 568 A C -0.285 177.231 177.584 -0.112 0.000 1.056 568 A CA -0.371 51.623 52.037 -0.072 0.000 0.700 568 A CB 0.939 19.902 19.000 -0.061 0.000 1.280 568 A HN 2.031 nan 8.150 nan 0.000 0.398 569 A N 1.831 124.578 122.820 -0.122 0.000 2.401 569 A HA 0.602 4.921 4.320 -0.001 0.000 0.259 569 A C 0.155 177.585 177.584 -0.256 0.000 1.103 569 A CA -0.224 51.711 52.037 -0.170 0.000 0.789 569 A CB -0.232 18.687 19.000 -0.135 0.000 1.035 569 A HN 0.823 nan 8.150 nan 0.000 0.491 570 I N 4.416 124.748 120.570 -0.395 0.000 2.598 570 I HA 0.107 4.276 4.170 -0.001 0.000 0.284 570 I C -1.555 174.314 176.117 -0.413 0.000 1.140 570 I CA -0.997 59.927 61.300 -0.626 0.000 1.420 570 I CB 0.685 38.101 38.000 -0.973 0.000 1.387 570 I HN 0.511 nan 8.210 nan 0.000 0.553 571 P HA 0.042 nan 4.420 nan 0.000 0.275 571 P C -0.733 176.472 177.300 -0.158 0.000 1.228 571 P CA -0.182 62.813 63.100 -0.175 0.000 0.786 571 P CB 0.505 32.148 31.700 -0.093 0.000 0.927 572 N N -0.782 117.853 118.700 -0.107 0.000 2.688 572 N HA -0.112 4.627 4.740 -0.001 0.000 0.258 572 N C -2.039 173.425 175.510 -0.077 0.000 1.016 572 N CA 0.405 53.409 53.050 -0.076 0.000 0.747 572 N CB -1.401 37.053 38.487 -0.056 0.000 0.895 572 N HN 0.449 nan 8.380 nan 0.000 0.543 573 P HA 0.194 nan 4.420 nan 0.000 0.274 573 P C 0.701 178.034 177.300 0.054 0.000 1.231 573 P CA 0.085 63.150 63.100 -0.059 0.000 0.790 573 P CB 0.785 32.411 31.700 -0.122 0.000 0.951 574 G N 1.180 110.092 108.800 0.188 0.000 2.511 574 G HA2 0.170 4.129 3.960 -0.001 0.000 0.316 574 G HA3 0.170 4.129 3.960 -0.001 0.000 0.316 574 G C -0.082 174.866 174.900 0.081 0.000 1.210 574 G CA -0.541 44.606 45.100 0.079 0.000 0.969 574 G HN 0.524 nan 8.290 nan 0.000 0.492 575 N N -0.177 118.532 118.700 0.014 0.000 3.245 575 N HA 0.239 4.978 4.740 -0.001 0.000 0.296 575 N C -0.613 174.877 175.510 -0.033 0.000 1.254 575 N CA -0.023 53.032 53.050 0.009 0.000 1.190 575 N CB -0.811 37.679 38.487 0.006 0.000 1.460 575 N HN 0.325 nan 8.380 nan 0.000 0.538 576 L N -0.280 120.894 121.223 -0.082 0.000 2.415 576 L HA 0.453 4.792 4.340 -0.001 0.000 0.256 576 L C 0.023 176.744 176.870 -0.249 0.000 1.010 576 L CA -1.042 53.660 54.840 -0.230 0.000 0.826 576 L CB 2.128 43.898 42.059 -0.481 0.000 1.405 576 L HN -0.014 nan 8.230 nan 0.000 0.410 577 T N 0.330 114.761 114.554 -0.205 0.000 2.817 577 T HA 0.472 4.821 4.350 -0.001 0.000 0.293 577 T C -0.987 173.585 174.700 -0.213 0.000 0.964 577 T CA 0.062 62.099 62.100 -0.105 0.000 1.085 577 T CB 0.147 69.004 68.868 -0.019 0.000 0.921 577 T HN 0.146 nan 8.240 nan 0.000 0.502 578 Y N 1.993 122.299 120.300 0.010 0.000 2.446 578 Y HA 0.648 5.197 4.550 -0.001 0.000 0.338 578 Y C 0.785 176.692 175.900 0.011 0.000 1.055 578 Y CA -1.144 56.967 58.100 0.018 0.000 1.101 578 Y CB 1.316 39.777 38.460 0.002 0.000 1.221 578 Y HN 0.303 nan 8.280 nan 0.000 0.460 579 R N 0.929 121.544 120.500 0.192 0.000 2.912 579 R HA 0.847 5.186 4.340 -0.001 0.000 0.262 579 R C -1.337 175.035 176.300 0.119 0.000 1.057 579 R CA -1.051 55.110 56.100 0.101 0.000 0.981 579 R CB 2.030 32.345 30.300 0.026 0.000 1.201 579 R HN 0.561 nan 8.270 nan 0.000 0.484 580 V N -1.771 118.182 119.914 0.066 0.000 3.114 580 V HA 0.824 4.943 4.120 -0.001 0.000 0.308 580 V C -0.833 175.265 176.094 0.007 0.000 1.168 580 V CA -1.161 61.170 62.300 0.052 0.000 1.015 580 V CB 2.708 34.558 31.823 0.044 0.000 1.050 580 V HN 0.909 nan 8.190 nan 0.000 0.433 581 R N 0.522 121.007 120.500 -0.023 0.000 2.663 581 R HA 0.697 5.036 4.340 -0.001 0.000 0.267 581 R C -1.101 175.108 176.300 -0.151 0.000 1.038 581 R CA -0.561 55.501 56.100 -0.064 0.000 0.886 581 R CB 1.622 31.898 30.300 -0.040 0.000 1.249 581 R HN 0.634 nan 8.270 nan 0.000 0.463 582 S N 1.451 116.980 115.700 -0.285 0.000 2.584 582 S HA 0.361 4.830 4.470 -0.001 0.000 0.273 582 S C -0.067 174.193 174.600 -0.566 0.000 1.311 582 S CA -0.630 57.224 58.200 -0.577 0.000 1.034 582 S CB 0.553 63.033 63.200 -1.200 0.000 0.939 582 S HN 0.353 nan 8.310 nan 0.000 0.513 583 L N 3.669 124.622 121.223 -0.449 0.000 2.313 583 L HA 0.427 4.767 4.340 -0.001 0.000 0.273 583 L C -1.099 175.625 176.870 -0.243 0.000 1.028 583 L CA -0.403 54.285 54.840 -0.252 0.000 0.871 583 L CB 0.116 42.098 42.059 -0.129 0.000 1.242 583 L HN 0.538 nan 8.230 nan 0.000 0.434 584 F N 1.285 121.236 119.950 0.001 0.000 2.443 584 F HA 0.414 4.940 4.527 -0.001 0.000 0.353 584 F C 1.195 176.996 175.800 0.001 0.000 1.101 584 F CA 0.155 58.156 58.000 0.002 0.000 1.226 584 F CB 1.190 40.191 39.000 0.001 0.000 1.140 584 F HN 0.434 nan 8.300 nan 0.000 0.557 585 G N 1.284 110.194 108.800 0.184 0.000 2.694 585 G HA2 0.101 4.060 3.960 -0.001 0.000 0.212 585 G HA3 0.101 4.060 3.960 -0.001 0.000 0.212 585 G C -0.704 174.252 174.900 0.093 0.000 2.030 585 G CA -0.347 44.815 45.100 0.103 0.000 0.731 585 G HN 0.429 nan 8.290 nan 0.000 0.795 586 D N 1.693 122.136 120.400 0.071 0.000 2.449 586 D HA 0.252 4.891 4.640 -0.001 0.000 0.236 586 D C -1.272 175.061 176.300 0.055 0.000 1.149 586 D CA -1.078 52.954 54.000 0.052 0.000 0.878 586 D CB 1.391 42.215 40.800 0.041 0.000 1.198 586 D HN -0.089 nan 8.370 nan 0.000 0.446 587 P HA -0.210 nan 4.420 nan 0.000 0.216 587 P C 0.857 178.166 177.300 0.014 0.000 1.154 587 P CA 1.652 64.758 63.100 0.009 0.000 0.865 587 P CB 0.094 31.794 31.700 -0.000 0.000 0.789 588 A N -0.269 122.565 122.820 0.023 0.000 2.178 588 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 588 A C 2.147 179.759 177.584 0.047 0.000 1.157 588 A CA 1.837 53.889 52.037 0.026 0.000 0.689 588 A CB -1.262 17.752 19.000 0.023 0.000 0.787 588 A HN 0.365 nan 8.150 nan 0.000 0.465 589 S N -0.500 115.246 115.700 0.077 0.000 2.556 589 S HA -0.008 4.461 4.470 -0.001 0.000 0.216 589 S C 1.667 176.401 174.600 0.224 0.000 0.970 589 S CA 0.814 59.096 58.200 0.137 0.000 0.912 589 S CB -0.499 62.790 63.200 0.148 0.000 0.790 589 S HN 0.780 nan 8.310 nan 0.000 0.504 590 S N 0.697 116.449 115.700 0.088 0.000 2.515 590 S HA 0.165 4.634 4.470 -0.001 0.000 0.231 590 S C 1.651 176.143 174.600 -0.179 0.000 0.987 590 S CA 0.578 58.700 58.200 -0.131 0.000 0.936 590 S CB -0.684 62.384 63.200 -0.220 0.000 0.766 590 S HN 0.609 nan 8.310 nan 0.000 0.528 591 G N 0.607 109.405 108.800 -0.004 0.000 3.088 591 G HA2 0.197 4.156 3.960 -0.001 0.000 0.217 591 G HA3 0.197 4.156 3.960 -0.001 0.000 0.217 591 G C -0.374 174.585 174.900 0.099 0.000 1.159 591 G CA -0.437 44.670 45.100 0.011 0.000 0.760 591 G HN 0.375 nan 8.290 nan 0.000 0.550 592 D N 1.241 121.758 120.400 0.195 0.000 2.472 592 D HA 0.244 4.883 4.640 -0.001 0.000 0.237 592 D C 0.372 176.782 176.300 0.184 0.000 1.141 592 D CA 0.778 54.884 54.000 0.176 0.000 0.875 592 D CB 1.032 41.933 40.800 0.169 0.000 1.192 592 D HN 0.186 nan 8.370 nan 0.000 0.450 593 K N 0.333 120.795 120.400 0.102 0.000 2.259 593 K HA 0.672 4.991 4.320 -0.001 0.000 0.249 593 K C -0.664 175.963 176.600 0.045 0.000 0.942 593 K CA -1.093 55.243 56.287 0.082 0.000 0.816 593 K CB 2.257 34.792 32.500 0.059 0.000 1.155 593 K HN 0.272 nan 8.250 nan 0.000 0.428 594 V N -1.681 118.252 119.914 0.032 0.000 2.962 594 V HA 0.850 4.969 4.120 -0.001 0.000 0.313 594 V C -0.729 175.371 176.094 0.010 0.000 1.099 594 V CA -0.573 61.732 62.300 0.008 0.000 0.971 594 V CB 1.691 33.503 31.823 -0.019 0.000 1.028 594 V HN 0.962 nan 8.190 nan 0.000 0.430 595 S N 1.769 117.471 115.700 0.004 0.000 2.656 595 S HA 0.873 5.342 4.470 -0.001 0.000 0.273 595 S C -1.305 173.295 174.600 0.001 0.000 1.168 595 S CA -0.305 57.899 58.200 0.007 0.000 0.817 595 S CB 1.634 64.839 63.200 0.008 0.000 1.146 595 S HN 2.182 nan 8.310 nan 0.000 0.475 596 V N 0.695 120.613 119.914 0.007 0.000 2.686 596 V HA 0.800 4.919 4.120 -0.001 0.000 0.306 596 V C -1.360 174.737 176.094 0.005 0.000 1.065 596 V CA -0.190 62.109 62.300 -0.001 0.000 0.894 596 V CB 2.098 33.929 31.823 0.014 0.000 1.004 596 V HN 1.068 nan 8.190 nan 0.000 0.424 597 S N 5.177 120.872 115.700 -0.009 0.000 2.667 597 S HA 0.746 5.215 4.470 -0.001 0.000 0.304 597 S C 0.570 175.166 174.600 -0.007 0.000 1.135 597 S CA 0.263 58.462 58.200 -0.002 0.000 1.125 597 S CB 0.911 64.106 63.200 -0.008 0.000 0.996 597 S HN 1.931 nan 8.310 nan 0.000 0.474 598 G N 2.330 111.140 108.800 0.016 0.000 2.950 598 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.299 598 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.299 598 G C 0.539 175.450 174.900 0.018 0.000 1.310 598 G CA 0.661 45.775 45.100 0.022 0.000 0.994 598 G HN 1.676 nan 8.290 nan 0.000 0.575 599 V N -2.307 117.571 119.914 -0.059 0.000 3.111 599 V HA 0.670 4.790 4.120 -0.001 0.000 0.343 599 V C 0.216 176.181 176.094 -0.216 0.000 1.417 599 V CA 0.817 63.005 62.300 -0.187 0.000 1.142 599 V CB 0.575 32.290 31.823 -0.181 0.000 1.114 599 V HN 0.898 nan 8.190 nan 0.000 0.520 600 T N 2.671 117.141 114.554 -0.140 0.000 2.786 600 T HA 0.695 5.044 4.350 -0.001 0.000 0.283 600 T C -0.223 174.414 174.700 -0.104 0.000 0.992 600 T CA -0.060 61.967 62.100 -0.123 0.000 0.954 600 T CB 1.778 70.600 68.868 -0.078 0.000 0.934 600 T HN 0.289 nan 8.240 nan 0.000 0.440 601 I N 3.986 124.487 120.570 -0.115 0.000 2.395 601 I HA 0.309 4.478 4.170 -0.001 0.000 0.289 601 I C 0.259 176.346 176.117 -0.050 0.000 1.023 601 I CA -0.456 60.799 61.300 -0.075 0.000 1.350 601 I CB 0.738 38.693 38.000 -0.075 0.000 1.409 601 I HN 0.567 nan 8.210 nan 0.000 0.507 602 N N 4.935 123.616 118.700 -0.031 0.000 2.314 602 N HA 0.678 5.418 4.740 -0.001 0.000 0.304 602 N C -1.215 174.288 175.510 -0.011 0.000 1.073 602 N CA -0.711 52.327 53.050 -0.020 0.000 0.822 602 N CB 2.557 41.035 38.487 -0.015 0.000 1.280 602 N HN 0.391 nan 8.380 nan 0.000 0.489 603 V N -1.455 118.455 119.914 -0.007 0.000 2.823 603 V HA 0.888 5.007 4.120 -0.001 0.000 0.312 603 V C -0.372 175.727 176.094 0.010 0.000 1.072 603 V CA -0.705 61.596 62.300 0.002 0.000 0.937 603 V CB 1.545 33.368 31.823 0.000 0.000 1.013 603 V HN 0.776 nan 8.190 nan 0.000 0.430 604 T N 0.939 115.505 114.554 0.020 0.000 2.893 604 T HA 0.736 5.085 4.350 -0.001 0.000 0.291 604 T C -0.597 174.122 174.700 0.032 0.000 1.028 604 T CA -0.716 61.397 62.100 0.022 0.000 0.995 604 T CB 2.054 70.933 68.868 0.019 0.000 1.051 604 T HN 1.111 nan 8.240 nan 0.000 0.470 605 R N 2.824 123.341 120.500 0.028 0.000 2.472 605 R HA 0.370 4.709 4.340 -0.001 0.000 0.294 605 R C -2.300 174.014 176.300 0.023 0.000 1.243 605 R CA -1.968 54.151 56.100 0.032 0.000 1.023 605 R CB 1.043 31.361 30.300 0.031 0.000 1.157 605 R HN 0.391 nan 8.270 nan 0.000 0.530 606 P HA -0.147 nan 4.420 nan 0.000 0.216 606 P C -0.433 176.874 177.300 0.011 0.000 1.154 606 P CA 1.285 64.393 63.100 0.014 0.000 0.865 606 P CB 0.313 32.021 31.700 0.012 0.000 0.789 607 S N 0.417 116.124 115.700 0.013 0.000 2.601 607 S HA 0.400 4.869 4.470 -0.001 0.000 0.312 607 S C -2.447 172.160 174.600 0.012 0.000 1.107 607 S CA -1.289 56.917 58.200 0.010 0.000 1.129 607 S CB 0.935 64.138 63.200 0.007 0.000 0.982 607 S HN 0.062 nan 8.310 nan 0.000 0.469 608 P HA 0.422 nan 4.420 nan 0.000 0.276 608 P C -0.383 176.923 177.300 0.010 0.000 1.244 608 P CA -0.522 62.585 63.100 0.011 0.000 0.801 608 P CB 0.803 32.508 31.700 0.009 0.000 1.006 609 V N -2.555 117.366 119.914 0.011 0.000 3.046 609 V HA 0.787 4.907 4.120 -0.001 0.000 0.316 609 V C 1.060 177.159 176.094 0.008 0.000 1.104 609 V CA -0.543 61.763 62.300 0.010 0.000 1.006 609 V CB 1.231 33.061 31.823 0.012 0.000 1.058 609 V HN 0.606 nan 8.190 nan 0.000 0.440 610 G N 0.370 109.174 108.800 0.007 0.000 3.262 610 G HA2 0.442 4.401 3.960 -0.001 0.000 0.228 610 G HA3 0.442 4.401 3.960 -0.001 0.000 0.228 610 G C 0.214 175.118 174.900 0.006 0.000 1.197 610 G CA 0.698 45.801 45.100 0.006 0.000 0.819 610 G HN 1.334 nan 8.290 nan 0.000 0.531 611 V N -4.152 115.766 119.914 0.007 0.000 3.141 611 V HA 0.875 4.994 4.120 -0.001 0.000 0.312 611 V C -0.072 176.026 176.094 0.008 0.000 1.157 611 V CA -1.390 60.914 62.300 0.007 0.000 1.041 611 V CB 1.547 33.375 31.823 0.008 0.000 1.071 611 V HN 0.197 nan 8.190 nan 0.000 0.441 612 A N 2.525 125.349 122.820 0.007 0.000 2.666 612 A HA 0.652 4.971 4.320 -0.001 0.000 0.312 612 A C -0.511 177.079 177.584 0.009 0.000 1.471 612 A CA -0.067 51.974 52.037 0.007 0.000 1.134 612 A CB -0.724 18.279 19.000 0.004 0.000 1.129 612 A HN 1.189 nan 8.150 nan 0.000 0.539 613 L N 5.958 127.188 121.223 0.012 0.000 2.276 613 L HA 0.529 4.868 4.340 -0.001 0.000 0.286 613 L C -2.205 174.674 176.870 0.015 0.000 1.024 613 L CA -1.871 52.979 54.840 0.016 0.000 0.826 613 L CB 1.237 43.308 42.059 0.021 0.000 1.211 613 L HN 0.364 nan 8.230 nan 0.000 0.422 614 P HA 0.140 nan 4.420 nan 0.000 0.274 614 P C -1.091 176.214 177.300 0.008 0.000 1.256 614 P CA -0.488 62.616 63.100 0.006 0.000 0.795 614 P CB 1.026 32.727 31.700 0.002 0.000 1.038 615 S N 0.682 116.381 115.700 -0.002 0.000 2.498 615 S HA 0.450 4.919 4.470 -0.001 0.000 0.324 615 S C -0.187 174.388 174.600 -0.042 0.000 1.071 615 S CA -0.742 57.450 58.200 -0.014 0.000 1.113 615 S CB -0.499 62.696 63.200 -0.008 0.000 0.976 615 S HN 0.403 nan 8.310 nan 0.000 0.462 616 M N 6.088 125.650 119.600 -0.064 0.000 2.185 616 M HA 0.501 4.980 4.480 -0.001 0.000 0.357 616 M C -1.500 174.724 176.300 -0.125 0.000 1.260 616 M CA -0.125 55.131 55.300 -0.073 0.000 1.124 616 M CB 0.533 33.096 32.600 -0.061 0.000 1.600 616 M HN 0.414 nan 8.290 nan 0.000 0.467 617 V N 4.309 124.175 119.914 -0.080 0.000 2.789 617 V HA 0.401 4.520 4.120 -0.001 0.000 0.311 617 V C -0.705 175.360 176.094 -0.047 0.000 1.073 617 V CA -0.904 61.349 62.300 -0.080 0.000 0.921 617 V CB 2.004 33.807 31.823 -0.034 0.000 1.009 617 V HN 0.814 nan 8.190 nan 0.000 0.426 618 E N 2.925 123.080 120.200 -0.075 0.000 2.156 618 E HA 0.477 4.826 4.350 -0.001 0.000 0.279 618 E C -1.623 174.957 176.600 -0.035 0.000 0.965 618 E CA -0.528 55.804 56.400 -0.112 0.000 0.789 618 E CB 1.326 30.954 29.700 -0.121 0.000 1.098 618 E HN 0.692 nan 8.360 nan 0.000 0.397 619 Y N 2.571 122.859 120.300 -0.020 0.000 2.457 619 Y HA 0.697 5.246 4.550 -0.002 0.000 0.333 619 Y C -1.217 174.728 175.900 0.074 0.000 1.119 619 Y CA -1.454 56.653 58.100 0.012 0.000 1.143 619 Y CB 0.977 39.409 38.460 -0.046 0.000 1.230 619 Y HN 0.348 nan 8.280 nan 0.000 0.469 620 L N 2.916 124.323 121.223 0.307 0.000 2.516 620 L HA 0.832 5.171 4.340 -0.001 0.000 0.267 620 L C -0.761 176.277 176.870 0.279 0.000 0.957 620 L CA -0.890 54.081 54.840 0.218 0.000 0.860 620 L CB 1.497 43.614 42.059 0.095 0.000 1.265 620 L HN 1.038 nan 8.230 nan 0.000 0.403 621 A N 5.176 128.097 122.820 0.168 0.000 2.332 621 A HA 0.748 5.068 4.320 -0.001 0.000 0.258 621 A C -0.031 177.605 177.584 0.087 0.000 1.087 621 A CA -0.016 51.916 52.037 -0.174 0.000 0.802 621 A CB 0.181 18.850 19.000 -0.552 0.000 1.042 621 A HN 0.927 nan 8.150 nan 0.000 0.489 622 I N 0.000 120.591 120.570 0.035 0.000 2.984 622 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 622 I CA 0.000 61.363 61.300 0.105 0.000 1.566 622 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 622 I HN 0.000 nan 8.210 nan 0.000 0.494